ZINC00589768 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.9900 -0.1441 -2.4530 C 0 0 0 0 0 0 1.9386 -0.3066 -1.2404 C 0 0 2 0 0 0 1.2868 -1.0873 -0.0772 C 0 0 0 0 0 0 0.1403 -0.3153 0.5627 C 0 0 0 0 0 0 -0.8205 -0.9122 1.0535 O 0 0 0 0 0 0 0.3017 1.1562 0.5678 C 0 0 0 0 0 0 -0.6310 1.9804 1.2317 C 0 0 0 0 0 0 -0.4573 3.3781 1.2522 C 0 0 0 0 0 0 0.6579 3.9700 0.6084 C 0 0 0 0 0 0 1.5793 3.1361 -0.0569 C 0 0 0 0 0 0 1.4064 1.7387 -0.0968 C 0 0 0 0 0 0 2.3404 0.9852 -0.7743 O 0 0 0 0 0 0 0.9104 5.3246 0.5824 O 0 0 0 0 0 0 -0.0009 6.1969 1.2380 C 0 0 0 0 0 0 0.4040 7.6543 1.1071 C 0 0 0 0 0 0 1.2037 8.0847 0.0287 C 0 0 0 0 0 0 1.5572 9.4416 -0.0889 C 0 0 0 0 0 0 1.1109 10.3757 0.8658 C 0 0 0 0 0 0 0.3009 9.9575 1.9515 C 0 0 0 0 0 0 -0.0472 8.5957 2.0553 C 0 0 0 0 0 0 -0.1813 10.7967 2.9315 O 0 0 0 0 0 0 0.1822 12.1717 2.8814 C 0 0 0 0 0 0 -0.3886 12.9459 4.0570 C 0 0 0 0 0 0 -0.4078 12.3803 5.3455 C 0 0 0 0 0 0 -0.9369 13.1334 6.4070 C 0 0 0 0 0 0 -1.4223 14.4273 6.1383 C 0 0 0 0 0 0 -1.9617 15.2164 7.1759 C 0 0 0 0 0 0 -2.4438 16.5091 6.8958 C 0 0 0 0 0 0 -2.3858 17.0091 5.5817 C 0 0 0 0 0 0 -1.8456 16.2145 4.5516 C 0 0 0 0 0 0 -1.3579 14.9186 4.8072 C 0 0 0 0 0 0 -0.8465 14.1875 3.7963 N 0 0 0 0 0 0 3.2278 -1.0493 -1.6478 C 0 0 0 0 0 0 4.0603 -0.3766 -2.7609 C 0 0 0 0 0 0 5.3396 -1.1508 -3.0774 C 0 0 0 0 0 0 5.5248 -2.2504 -2.5101 O 0 0 0 0 0 0 0.0444 0.3272 -2.1886 H 0 0 0 0 0 0 1.4398 0.4805 -3.2243 H 0 0 0 0 0 0 0.7628 -1.1105 -2.9034 H 0 0 0 0 0 0 2.0256 -1.2851 0.6988 H 0 0 0 0 0 0 0.9224 -2.0538 -0.4240 H 0 0 0 0 0 0 -1.4793 1.5372 1.7339 H 0 0 0 0 0 0 -1.1920 3.9712 1.7739 H 0 0 0 0 0 0 2.4323 3.5731 -0.5555 H 0 0 0 0 0 0 -0.9989 6.0868 0.8112 H 0 0 0 0 0 0 -0.0541 5.9429 2.2980 H 0 0 0 0 0 0 1.5496 7.3734 -0.7086 H 0 0 0 0 0 0 2.1736 9.7645 -0.9153 H 0 0 0 0 0 0 1.4047 11.4060 0.7374 H 0 0 0 0 0 0 -0.6672 8.2717 2.8781 H 0 0 0 0 0 0 1.2676 12.2770 2.9079 H 0 0 0 0 0 0 -0.1775 12.6138 1.9503 H 0 0 0 0 0 0 -0.0296 11.3793 5.5031 H 0 0 0 0 0 0 -0.9696 12.7229 7.4052 H 0 0 0 0 0 0 -2.0074 14.8344 8.1849 H 0 0 0 0 0 0 -2.8586 17.1174 7.6884 H 0 0 0 0 0 0 -2.7552 18.0006 5.3619 H 0 0 0 0 0 0 -1.7989 16.5913 3.5421 H 0 0 0 0 0 0 3.8678 -1.1645 -0.7714 H 0 0 0 0 0 0 2.9793 -2.0637 -1.9642 H 0 0 0 0 0 0 3.4971 -0.3047 -3.6889 H 0 0 0 0 0 0 4.3411 0.6353 -2.4711 H 0 0 0 0 0 0 6.1092 -0.6252 -3.9081 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 45 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 32 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC00589768 > 2_S_12_3_33_1 > -16.6784 > 7.7646e-05 > 1 > 2_S_12_3_33_1 $$$$ ZINC00594922 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.9975 6.9090 -2.8406 C 0 0 0 0 0 0 1.7120 6.8604 -1.4807 C 0 0 1 0 0 0 1.2339 6.1010 -0.8591 H 0 0 0 0 0 0 3.1647 6.4454 -1.6447 C 0 0 0 0 0 0 4.1360 7.3822 -2.0597 C 0 0 0 0 0 0 5.4776 6.9866 -2.2274 C 0 0 0 0 0 0 5.8529 5.6508 -1.9861 C 0 0 0 0 0 0 4.8862 4.7108 -1.5796 C 0 0 0 0 0 0 3.5445 5.1069 -1.4120 C 0 0 0 0 0 0 1.6141 8.1278 -0.8386 O 0 0 0 0 0 0 0.5716 8.4108 -0.0505 C 0 0 0 0 0 0 -0.3778 7.6596 0.1691 O 0 0 0 0 0 0 0.7363 9.6872 0.4417 N 0 0 0 0 0 0 -0.2789 10.3697 1.2313 C 0 0 0 0 0 0 -0.3648 11.8632 0.9311 C 0 0 0 0 0 0 -0.2124 12.7629 2.0097 C 0 0 0 0 0 0 -0.2772 14.1522 1.8035 C 0 0 0 0 0 0 -0.4970 14.6557 0.5109 C 0 0 0 0 0 0 -0.6526 13.7662 -0.5681 C 0 0 0 0 0 0 -0.5956 12.3659 -0.3833 C 0 0 0 0 0 0 -0.7574 11.5029 -1.5719 C 0 0 0 0 0 0 0.0424 11.6772 -2.7166 C 0 0 0 0 0 0 -0.1303 10.8137 -3.8094 C 0 0 0 0 0 0 -1.0869 9.7934 -3.7132 C 0 0 0 0 0 0 -1.8498 9.6837 -2.5345 C 0 0 0 0 0 0 -1.7040 10.5468 -1.5001 N 0 0 0 0 0 0 -2.8254 8.5484 -2.3634 C 0 0 0 0 0 0 -3.0204 7.7087 -3.2434 O 0 0 0 0 0 0 -3.4133 8.5133 -1.1649 N 0 0 0 0 0 0 -4.2876 7.4591 -0.6652 C 0 0 0 0 0 0 -3.4817 6.3037 -0.0491 C 0 0 0 0 0 0 -4.3767 5.1819 0.4421 C 0 0 0 0 0 0 -4.5273 3.9967 -0.3023 C 0 0 0 0 0 0 -5.3750 2.9922 0.1950 C 0 0 0 0 0 0 -6.0384 3.2131 1.4137 C 0 0 0 0 0 0 -5.8262 4.4307 2.0824 C 0 0 0 0 0 0 -5.0166 5.3984 1.6093 N 0 0 0 0 0 0 1.0641 5.9478 -3.3504 H 0 0 0 0 0 0 -0.0607 7.1403 -2.7208 H 0 0 0 0 0 0 1.4340 7.6654 -3.4929 H 0 0 0 0 0 0 3.8503 8.4069 -2.2488 H 0 0 0 0 0 0 6.2181 7.7077 -2.5419 H 0 0 0 0 0 0 6.8819 5.3468 -2.1146 H 0 0 0 0 0 0 5.1734 3.6853 -1.3969 H 0 0 0 0 0 0 2.8069 4.3804 -1.1028 H 0 0 0 0 0 0 1.5662 10.1782 0.1515 H 0 0 0 0 0 0 -0.0492 10.2057 2.2846 H 0 0 0 0 0 0 -1.2654 9.9304 1.0717 H 0 0 0 0 0 0 -0.0424 12.3894 3.0093 H 0 0 0 0 0 0 -0.1595 14.8301 2.6367 H 0 0 0 0 0 0 -0.5499 15.7222 0.3463 H 0 0 0 0 0 0 -0.8283 14.1625 -1.5578 H 0 0 0 0 0 0 0.7878 12.4576 -2.7469 H 0 0 0 0 0 0 0.4741 10.9203 -4.6982 H 0 0 0 0 0 0 -1.2306 9.0888 -4.5208 H 0 0 0 0 0 0 -3.1087 9.2630 -0.5554 H 0 0 0 0 0 0 -4.9206 7.0849 -1.4719 H 0 0 0 0 0 0 -4.9566 7.8830 0.0842 H 0 0 0 0 0 0 -2.8848 6.6661 0.7890 H 0 0 0 0 0 0 -2.7740 5.9055 -0.7771 H 0 0 0 0 0 0 -4.0049 3.8600 -1.2383 H 0 0 0 0 0 0 -5.5143 2.0696 -0.3492 H 0 0 0 0 0 0 -6.6978 2.4669 1.8304 H 0 0 0 0 0 0 -6.3210 4.6344 3.0206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 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 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 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 M END > ZINC00594922 > 2_S_10_4_1_3 > -79.6201 > 9.35029e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC00603818 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.2427 2.1871 -10.8442 C 0 0 0 0 0 0 -0.9137 1.3402 -10.4315 C 0 0 0 0 0 0 -1.2935 0.8047 -9.2271 C 0 0 0 0 0 0 -2.4704 0.0951 -9.4279 N 0 0 0 0 0 0 -2.7515 0.2410 -10.7229 C 0 0 0 0 0 0 -1.8287 0.9917 -11.3879 O 0 0 0 0 0 0 -3.8859 -0.2973 -11.4698 C 0 0 0 0 0 0 -4.8581 -1.0803 -10.8098 C 0 0 0 0 0 0 -5.9556 -1.6040 -11.5218 C 0 0 0 0 0 0 -6.0874 -1.3470 -12.9002 C 0 0 0 0 0 0 -5.1221 -0.5667 -13.5657 C 0 0 0 0 0 0 -4.0248 -0.0434 -12.8525 C 0 0 0 0 0 0 -0.6218 0.8935 -7.8884 C 0 0 0 0 0 0 -0.0068 2.1619 -7.7149 O 0 0 0 0 0 0 0.7688 2.3732 -6.5947 C 0 0 0 0 0 0 0.8485 1.4636 -5.5103 C 0 0 0 0 0 0 1.6667 1.7454 -4.4019 C 0 0 0 0 0 0 2.4144 2.9353 -4.3614 C 0 0 0 0 0 0 2.3309 3.8499 -5.4282 C 0 0 0 0 0 0 1.5100 3.5771 -6.5514 C 0 0 0 0 0 0 1.3909 4.4260 -7.6339 O 0 0 0 0 0 0 2.0437 5.6845 -7.5725 C 0 0 0 0 0 0 3.2951 3.2370 -3.1661 C 0 0 0 0 0 0 2.6278 4.0757 -2.2392 O 0 0 0 0 0 0 3.3272 4.2374 -1.0753 C 0 0 0 0 0 0 2.9611 3.5548 0.0960 C 0 0 0 0 0 0 3.7285 3.7484 1.2566 C 0 0 0 0 0 0 4.8010 4.6556 1.2090 C 0 0 0 0 0 0 5.0688 5.3059 -0.0067 C 0 0 0 0 0 0 4.3520 5.1149 -1.1302 N 0 0 0 0 0 0 1.8157 2.5530 0.0972 C 0 0 0 0 0 0 2.4173 1.1578 -0.0520 C 0 0 0 0 0 0 2.3176 0.6068 -1.1695 O 0 0 0 0 0 0 1.1848 1.7082 -10.5776 H 0 0 0 0 0 0 0.2409 2.3631 -11.9196 H 0 0 0 0 0 0 0.2081 3.1536 -10.3402 H 0 0 0 0 0 0 -4.7570 -1.2770 -9.7514 H 0 0 0 0 0 0 -6.6946 -2.2018 -11.0081 H 0 0 0 0 0 0 -6.9290 -1.7482 -13.4463 H 0 0 0 0 0 0 -5.2221 -0.3683 -14.6229 H 0 0 0 0 0 0 -3.2876 0.5549 -13.3683 H 0 0 0 0 0 0 0.1266 0.1039 -7.8082 H 0 0 0 0 0 0 -1.3542 0.7346 -7.0955 H 0 0 0 0 0 0 0.2898 0.5412 -5.4921 H 0 0 0 0 0 0 1.7191 1.0506 -3.5726 H 0 0 0 0 0 0 2.9096 4.7568 -5.3537 H 0 0 0 0 0 0 1.7021 6.2701 -6.7178 H 0 0 0 0 0 0 3.1272 5.5687 -7.5231 H 0 0 0 0 0 0 1.8139 6.2523 -8.4738 H 0 0 0 0 0 0 4.2105 3.7202 -3.5107 H 0 0 0 0 0 0 3.5974 2.3025 -2.6906 H 0 0 0 0 0 0 3.5016 3.2042 2.1622 H 0 0 0 0 0 0 5.4135 4.8283 2.0795 H 0 0 0 0 0 0 5.8894 6.0040 -0.0798 H 0 0 0 0 0 0 1.1144 2.7446 -0.7147 H 0 0 0 0 0 0 1.2606 2.6080 1.0326 H 0 0 0 0 0 0 2.9785 0.6745 0.9555 O 0 5 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 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 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 13 42 1 0 0 0 13 43 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 44 1 0 0 0 17 18 1 0 0 0 17 45 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 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 31 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC00603818 > -36.622 > 0.00010385 > 1 $$$$ ZINC00628785 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 7.0261 -2.9832 -4.2800 C 0 0 0 0 0 0 5.6299 -2.5249 -4.6478 C 0 0 0 0 0 0 5.3664 -1.1520 -4.8430 C 0 0 0 0 0 0 4.0699 -0.7254 -5.1927 C 0 0 0 0 0 0 3.0427 -1.6760 -5.3479 C 0 0 0 0 0 0 3.2973 -3.0471 -5.1545 C 0 0 0 0 0 0 4.5943 -3.4715 -4.8036 C 0 0 0 0 0 0 1.4074 -1.1402 -5.8436 S 0 0 0 0 0 0 1.2208 0.2749 -5.4904 O 0 0 0 0 0 0 0.4217 -2.1596 -5.4588 O 0 0 0 0 0 0 1.4601 -1.1889 -7.5761 N 0 0 0 0 0 0 0.1805 -1.3601 -8.2616 C 0 0 0 0 0 0 -0.7327 -0.1348 -8.1979 C 0 0 0 0 0 0 -0.6918 0.6815 -9.1172 O 0 0 0 0 0 0 -1.5218 -0.0258 -7.1159 N 0 0 0 0 0 0 -2.3462 1.0710 -6.7224 C 0 0 0 0 0 0 -2.9779 1.9039 -7.6788 C 0 0 0 0 0 0 -3.7763 2.9891 -7.2735 C 0 0 0 0 0 0 -3.9646 3.2535 -5.9063 C 0 0 0 0 0 0 -3.3588 2.4247 -4.9444 C 0 0 0 0 0 0 -2.5538 1.3307 -5.3370 C 0 0 0 0 0 0 -1.9527 0.4540 -4.2751 C 0 0 0 0 0 0 -2.0432 -0.7703 -4.3400 O 0 0 0 0 0 0 -1.2746 1.0948 -3.3168 N 0 0 0 0 0 0 -0.4429 0.4283 -2.3215 C 0 0 0 0 0 0 -1.2738 -0.2149 -1.1993 C 0 0 0 0 0 0 -0.3920 -0.9078 -0.1789 C 0 0 0 0 0 0 0.1082 -2.1994 -0.4460 C 0 0 0 0 0 0 0.9355 -2.8456 0.4927 C 0 0 0 0 0 0 1.2653 -2.2027 1.7016 C 0 0 0 0 0 0 0.7678 -0.9129 1.9710 C 0 0 0 0 0 0 -0.0593 -0.2654 1.0324 C 0 0 0 0 0 0 2.5291 -0.8033 -8.2982 C 0 0 0 0 0 0 2.6647 0.5364 -8.7201 C 0 0 0 0 0 0 3.7892 0.9331 -9.4695 C 0 0 0 0 0 0 4.7831 -0.0083 -9.8009 C 0 0 0 0 0 0 4.6486 -1.3474 -9.3873 C 0 0 0 0 0 0 3.5209 -1.7453 -8.6439 C 0 0 0 0 0 0 5.8667 -2.5009 -9.7872 Cl 0 0 0 0 0 0 7.5475 -2.2202 -3.7012 H 0 0 0 0 0 0 6.9933 -3.8938 -3.6810 H 0 0 0 0 0 0 7.6051 -3.1858 -5.1815 H 0 0 0 0 0 0 6.1558 -0.4225 -4.7299 H 0 0 0 0 0 0 3.8573 0.3217 -5.3537 H 0 0 0 0 0 0 2.4976 -3.7626 -5.2814 H 0 0 0 0 0 0 4.7902 -4.5244 -4.6582 H 0 0 0 0 0 0 -0.3452 -2.2238 -7.8537 H 0 0 0 0 0 0 0.3542 -1.5974 -9.3121 H 0 0 0 0 0 0 -1.3857 -0.7347 -6.4012 H 0 0 0 0 0 0 -2.8612 1.7230 -8.7372 H 0 0 0 0 0 0 -4.2463 3.6162 -8.0170 H 0 0 0 0 0 0 -4.5830 4.0839 -5.5966 H 0 0 0 0 0 0 -3.5312 2.6219 -3.8961 H 0 0 0 0 0 0 -1.2033 2.0962 -3.4026 H 0 0 0 0 0 0 0.1721 -0.3280 -2.8145 H 0 0 0 0 0 0 0.2483 1.1594 -1.9018 H 0 0 0 0 0 0 -1.8862 0.5375 -0.7014 H 0 0 0 0 0 0 -1.9664 -0.9505 -1.6115 H 0 0 0 0 0 0 -0.1408 -2.6965 -1.3737 H 0 0 0 0 0 0 1.3161 -3.8351 0.2846 H 0 0 0 0 0 0 1.8991 -2.6992 2.4220 H 0 0 0 0 0 0 1.0205 -0.4200 2.8985 H 0 0 0 0 0 0 -0.4354 0.7244 1.2471 H 0 0 0 0 0 0 1.9071 1.2662 -8.4668 H 0 0 0 0 0 0 3.8867 1.9604 -9.7892 H 0 0 0 0 0 0 5.6477 0.2942 -10.3737 H 0 0 0 0 0 0 3.4278 -2.7750 -8.3318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 33 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 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 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 67 1 0 0 0 M END > ZINC00628785 > -9.57405 > 0.000108362 > 1 $$$$ ZINC00628836 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -1.4031 -6.6321 -1.3150 C 0 0 0 0 0 0 -0.4012 -6.3750 -2.4484 C 0 0 1 0 0 0 0.5722 -6.1723 -1.9962 H 0 0 0 0 0 0 -0.2500 -7.6085 -3.3344 C 0 0 0 0 0 0 -1.2422 -7.9369 -4.2850 C 0 0 0 0 0 0 -1.1032 -9.0838 -5.0906 C 0 0 0 0 0 0 0.0269 -9.9114 -4.9483 C 0 0 0 0 0 0 1.0174 -9.5914 -4.0001 C 0 0 0 0 0 0 0.8783 -8.4444 -3.1944 C 0 0 0 0 0 0 -0.7680 -5.1561 -3.1648 N 0 0 0 0 0 0 -0.1598 -4.6570 -4.2494 C 0 0 0 0 0 0 0.8716 -5.1187 -4.7368 O 0 0 0 0 0 0 -0.7686 -3.3906 -4.7927 C 0 0 0 0 0 0 -2.1705 -3.3248 -4.9697 C 0 0 0 0 0 0 -2.7768 -2.1685 -5.4939 C 0 0 0 0 0 0 -1.9838 -1.0667 -5.8574 C 0 0 0 0 0 0 -0.5876 -1.1182 -5.6943 C 0 0 0 0 0 0 0.0346 -2.2699 -5.1536 C 0 0 0 0 0 0 1.4448 -2.3441 -4.9674 N 0 0 0 0 0 0 2.3249 -1.3660 -4.7079 C 0 0 0 0 0 0 2.0606 -0.1649 -4.7262 O 0 0 0 0 0 0 3.7280 -1.8161 -4.3000 C 0 0 0 0 0 0 4.0519 -1.4969 -2.9140 N 0 0 0 0 0 0 4.8969 -0.4775 -2.6701 C 0 0 0 0 0 0 4.4094 0.8452 -2.6092 C 0 0 0 0 0 0 5.2845 1.9107 -2.3351 C 0 0 0 0 0 0 6.6534 1.6592 -2.1352 C 0 0 0 0 0 0 7.1488 0.3433 -2.2128 C 0 0 0 0 0 0 6.2748 -0.7391 -2.4830 C 0 0 0 0 0 0 6.6976 -2.0468 -2.5952 O 0 0 0 0 0 0 7.9809 -2.3813 -2.0911 C 0 0 0 0 0 0 4.6808 3.5231 -2.2385 Cl 0 0 0 0 0 0 3.2219 -2.3696 -1.6611 S 0 0 0 0 0 0 4.2543 -2.7715 -0.6947 O 0 0 0 0 0 0 2.3758 -3.3746 -2.3240 O 0 0 0 0 0 0 2.1801 -1.1160 -0.9162 C 0 0 0 0 0 0 0.9032 -0.8583 -1.4528 C 0 0 0 0 0 0 0.0996 0.1515 -0.8871 C 0 0 0 0 0 0 0.5743 0.8951 0.2128 C 0 0 0 0 0 0 1.8516 0.6318 0.7492 C 0 0 0 0 0 0 2.6580 -0.3764 0.1836 C 0 0 0 0 0 0 -1.0941 -7.4905 -0.7173 H 0 0 0 0 0 0 -1.4736 -5.7761 -0.6433 H 0 0 0 0 0 0 -2.4002 -6.8441 -1.7018 H 0 0 0 0 0 0 -2.1110 -7.3063 -4.4004 H 0 0 0 0 0 0 -1.8620 -9.3272 -5.8200 H 0 0 0 0 0 0 0.1362 -10.7892 -5.5685 H 0 0 0 0 0 0 1.8872 -10.2231 -3.8932 H 0 0 0 0 0 0 1.6470 -8.2042 -2.4741 H 0 0 0 0 0 0 -1.5554 -4.6360 -2.8167 H 0 0 0 0 0 0 -2.7903 -4.1742 -4.7209 H 0 0 0 0 0 0 -3.8482 -2.1307 -5.6304 H 0 0 0 0 0 0 -2.4432 -0.1804 -6.2704 H 0 0 0 0 0 0 -0.0059 -0.2599 -5.9971 H 0 0 0 0 0 0 1.7952 -3.2869 -4.8224 H 0 0 0 0 0 0 4.4440 -1.3465 -4.9756 H 0 0 0 0 0 0 3.8433 -2.8914 -4.4448 H 0 0 0 0 0 0 3.3592 1.0477 -2.7642 H 0 0 0 0 0 0 7.3249 2.4796 -1.9280 H 0 0 0 0 0 0 8.2067 0.1889 -2.0693 H 0 0 0 0 0 0 8.7735 -1.9513 -2.7042 H 0 0 0 0 0 0 8.1030 -2.0542 -1.0574 H 0 0 0 0 0 0 8.1011 -3.4644 -2.1096 H 0 0 0 0 0 0 0.5527 -1.4260 -2.3022 H 0 0 0 0 0 0 -0.8760 0.3596 -1.3027 H 0 0 0 0 0 0 -0.0411 1.6725 0.6433 H 0 0 0 0 0 0 2.2146 1.2058 1.5898 H 0 0 0 0 0 0 3.6422 -0.5833 0.5788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC00628836 > 2_S_10_4_1_3 > -18.8961 > 8.57733e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC00638183 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 11.4113 7.1103 0.4041 C 0 0 0 0 0 0 10.0843 6.4593 -0.0084 C 0 0 1 0 0 0 10.0546 5.4582 0.4257 H 0 0 0 0 0 0 8.8984 7.2379 0.5549 C 0 0 0 0 0 0 8.5049 8.4655 -0.0235 C 0 0 0 0 0 0 7.4172 9.1857 0.5073 C 0 0 0 0 0 0 6.7187 8.6855 1.6227 C 0 0 0 0 0 0 7.1091 7.4655 2.2071 C 0 0 0 0 0 0 8.1969 6.7451 1.6763 C 0 0 0 0 0 0 10.0609 6.2645 -1.4578 N 0 0 0 0 0 0 9.0143 5.9024 -2.2146 C 0 0 0 0 0 0 7.9438 5.5086 -1.7503 O 0 0 0 0 0 0 9.2711 5.8974 -3.7034 C 0 0 0 0 0 0 10.0895 6.9102 -4.2617 C 0 0 0 0 0 0 10.3587 6.9469 -5.6418 C 0 0 0 0 0 0 9.7997 5.9764 -6.4889 C 0 0 0 0 0 0 8.9669 4.9756 -5.9584 C 0 0 0 0 0 0 8.6943 4.9193 -4.5693 C 0 0 0 0 0 0 7.8135 3.9367 -4.0328 N 0 0 0 0 0 0 7.5640 2.6845 -4.4460 C 0 0 0 0 0 0 8.0052 2.1830 -5.4790 O 0 0 0 0 0 0 6.6159 1.9138 -3.5697 C 0 0 0 0 0 0 5.7679 0.9402 -4.1413 C 0 0 0 0 0 0 4.8833 0.1976 -3.3356 C 0 0 0 0 0 0 4.8420 0.4086 -1.9411 C 0 0 0 0 0 0 5.6949 1.3727 -1.3645 C 0 0 0 0 0 0 6.5796 2.1164 -2.1692 C 0 0 0 0 0 0 4.0018 -0.2955 -1.1570 N 0 0 0 0 0 0 2.5782 0.0306 -1.1836 C 0 0 0 0 0 0 1.8536 -0.3969 -2.4495 C 0 0 0 0 0 0 1.6873 -1.7684 -2.7337 C 0 0 0 0 0 0 1.0318 -2.1730 -3.9127 C 0 0 0 0 0 0 0.5413 -1.2071 -4.8126 C 0 0 0 0 0 0 0.7065 0.1633 -4.5330 C 0 0 0 0 0 0 1.3611 0.5685 -3.3533 C 0 0 0 0 0 0 4.5212 -1.3897 0.0837 S 0 0 0 0 0 0 4.8538 -0.5546 1.2448 O 0 0 0 0 0 0 3.5026 -2.4444 0.1670 O 0 0 0 0 0 0 6.0485 -2.1135 -0.5897 C 0 0 0 0 0 0 11.4829 7.1822 1.4901 H 0 0 0 0 0 0 12.2671 6.5293 0.0592 H 0 0 0 0 0 0 11.5037 8.1203 0.0034 H 0 0 0 0 0 0 9.0346 8.8556 -0.8797 H 0 0 0 0 0 0 7.1166 10.1208 0.0574 H 0 0 0 0 0 0 5.8822 9.2359 2.0284 H 0 0 0 0 0 0 6.5717 7.0801 3.0615 H 0 0 0 0 0 0 8.4846 5.8087 2.1316 H 0 0 0 0 0 0 10.9090 6.4750 -1.9573 H 0 0 0 0 0 0 10.5115 7.6829 -3.6357 H 0 0 0 0 0 0 10.9855 7.7252 -6.0537 H 0 0 0 0 0 0 9.9961 6.0043 -7.5510 H 0 0 0 0 0 0 8.5307 4.2619 -6.6422 H 0 0 0 0 0 0 7.3945 4.1875 -3.1446 H 0 0 0 0 0 0 5.7942 0.7629 -5.2077 H 0 0 0 0 0 0 4.2407 -0.5400 -3.7954 H 0 0 0 0 0 0 5.6744 1.5445 -0.2970 H 0 0 0 0 0 0 7.2286 2.8381 -1.6935 H 0 0 0 0 0 0 2.4681 1.1063 -1.0414 H 0 0 0 0 0 0 2.0709 -0.4218 -0.3302 H 0 0 0 0 0 0 2.0653 -2.5120 -2.0459 H 0 0 0 0 0 0 0.9060 -3.2247 -4.1255 H 0 0 0 0 0 0 0.0389 -1.5176 -5.7173 H 0 0 0 0 0 0 0.3325 0.9043 -5.2246 H 0 0 0 0 0 0 1.4911 1.6218 -3.1506 H 0 0 0 0 0 0 6.7864 -1.3276 -0.7313 H 0 0 0 0 0 0 6.4197 -2.8474 0.1218 H 0 0 0 0 0 0 5.8186 -2.5954 -1.5371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 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 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 53 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 38 2 0 0 0 36 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00638183 > 2_S_10_4_1_3 > -31.6258 > 7.1035e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC00643350 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.0250 2.3871 2.8919 C 0 0 0 0 0 0 -7.1488 1.9310 1.4673 C 0 0 0 0 0 0 -6.1616 1.5317 0.5172 C 0 0 0 0 0 0 -6.8396 1.1458 -0.6028 C 0 0 0 0 0 0 -8.1782 1.3561 -0.3174 N 0 0 0 0 0 0 -8.3591 1.8204 0.9416 N 0 0 0 0 0 0 -9.3467 1.1269 -1.1550 C 0 0 0 0 0 0 -9.3164 1.9691 -2.4214 C 0 0 0 0 0 0 -9.1760 3.3709 -2.3362 C 0 0 0 0 0 0 -9.1400 4.1526 -3.5069 C 0 0 0 0 0 0 -9.2487 3.5366 -4.7685 C 0 0 0 0 0 0 -9.3947 2.1388 -4.8586 C 0 0 0 0 0 0 -9.4297 1.3561 -3.6880 C 0 0 0 0 0 0 -6.3539 0.6183 -1.9143 C 0 0 0 0 0 0 -4.7526 1.4592 0.6565 N 0 0 0 0 0 0 -3.9441 2.2774 1.3461 C 0 0 0 0 0 0 -4.3344 3.2326 2.0105 O 0 0 0 0 0 0 -2.4479 1.9771 1.2707 C 0 0 0 0 0 0 -1.9554 0.9887 -0.1842 S 0 0 0 0 0 0 -0.2104 0.9619 0.0793 C 0 0 0 0 0 0 0.4038 1.3526 1.1982 N 0 0 0 0 0 0 1.7581 1.1319 0.9887 N 0 0 0 0 0 0 1.8821 0.6299 -0.2479 C 0 0 0 0 0 0 0.6713 0.5141 -0.8277 N 0 0 0 0 0 0 0.3783 -0.0119 -2.1055 C 0 0 0 0 0 0 0.6291 -1.3730 -2.3829 C 0 0 0 0 0 0 0.3514 -1.8944 -3.6614 C 0 0 0 0 0 0 -0.1778 -1.0589 -4.6643 C 0 0 0 0 0 0 -0.4292 0.2996 -4.3899 C 0 0 0 0 0 0 -0.1509 0.8241 -3.1128 C 0 0 0 0 0 0 3.1747 0.2618 -0.8279 C 0 0 0 0 0 0 3.5012 0.5906 -2.1615 C 0 0 0 0 0 0 4.7449 0.2159 -2.7073 C 0 0 0 0 0 0 5.6880 -0.4929 -1.9225 C 0 0 0 0 0 0 5.3595 -0.8106 -0.5901 C 0 0 0 0 0 0 4.1163 -0.4365 -0.0444 C 0 0 0 0 0 0 6.9240 -0.8999 -2.3735 O 0 0 0 0 0 0 7.2940 -0.5711 -3.7045 C 0 0 0 0 0 0 -6.8178 3.4559 2.9397 H 0 0 0 0 0 0 -7.9419 2.2023 3.4513 H 0 0 0 0 0 0 -6.2174 1.8650 3.4035 H 0 0 0 0 0 0 -9.3939 0.0648 -1.3955 H 0 0 0 0 0 0 -10.2506 1.3657 -0.5923 H 0 0 0 0 0 0 -9.0896 3.8463 -1.3683 H 0 0 0 0 0 0 -9.0297 5.2250 -3.4348 H 0 0 0 0 0 0 -9.2233 4.1373 -5.6662 H 0 0 0 0 0 0 -9.4825 1.6675 -5.8268 H 0 0 0 0 0 0 -9.5443 0.2849 -3.7684 H 0 0 0 0 0 0 -6.9394 -0.2449 -2.2295 H 0 0 0 0 0 0 -6.4353 1.3835 -2.6867 H 0 0 0 0 0 0 -5.3103 0.3113 -1.8565 H 0 0 0 0 0 0 -4.2685 0.7937 0.0725 H 0 0 0 0 0 0 -2.1578 1.4540 2.1824 H 0 0 0 0 0 0 -1.9063 2.9239 1.2592 H 0 0 0 0 0 0 1.0384 -2.0199 -1.6197 H 0 0 0 0 0 0 0.5457 -2.9362 -3.8728 H 0 0 0 0 0 0 -0.3909 -1.4606 -5.6450 H 0 0 0 0 0 0 -0.8358 0.9399 -5.1596 H 0 0 0 0 0 0 -0.3457 1.8678 -2.9099 H 0 0 0 0 0 0 2.7995 1.1373 -2.7737 H 0 0 0 0 0 0 4.9517 0.4863 -3.7313 H 0 0 0 0 0 0 6.0724 -1.3459 0.0201 H 0 0 0 0 0 0 3.8837 -0.6857 0.9814 H 0 0 0 0 0 0 7.3152 0.5088 -3.8571 H 0 0 0 0 0 0 8.2959 -0.9513 -3.9034 H 0 0 0 0 0 0 6.6187 -1.0265 -4.4300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 2 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 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 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 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 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 23 31 1 0 0 0 24 25 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 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00643350 > 14.782 > 6.37865e-05 > 1 $$$$ ZINC00648143 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.9711 -0.4497 -2.3735 C 0 0 0 0 0 0 5.6115 0.9239 -2.3976 O 0 0 0 0 0 0 4.4309 1.2967 -1.7942 C 0 0 0 0 0 0 4.0782 2.6576 -1.8687 C 0 0 0 0 0 0 2.8876 3.1272 -1.2815 C 0 0 0 0 0 0 2.0188 2.2442 -0.6072 C 0 0 0 0 0 0 2.3769 0.8814 -0.5235 C 0 0 0 0 0 0 3.5660 0.4071 -1.1116 C 0 0 0 0 0 0 0.7797 2.7515 0.0143 C 0 0 0 0 0 0 0.8920 3.7038 1.0472 C 0 0 0 0 0 0 -0.2618 4.2124 1.6724 C 0 0 0 0 0 0 -1.4939 3.8083 1.3075 N 0 0 0 0 0 0 -1.6164 2.9060 0.3175 C 0 0 0 0 0 0 -0.5205 2.3413 -0.3712 C 0 0 0 0 0 0 -0.7235 1.3809 -1.4519 C 0 0 0 0 0 0 -0.8803 0.6177 -2.3078 N 0 0 0 0 0 0 -3.2972 2.4844 -0.0507 S 0 0 0 0 0 0 -4.3387 3.4297 1.1141 C 0 0 0 0 0 0 -5.8421 3.1914 0.9737 C 0 0 0 0 0 0 -6.6026 3.7139 1.7844 O 0 0 0 0 0 0 -6.2311 2.4123 -0.0480 N 0 0 0 0 0 0 -7.5198 1.9868 -0.4657 C 0 0 0 0 0 0 -8.7332 2.3878 0.1430 C 0 0 0 0 0 0 -9.9729 1.9205 -0.3350 C 0 0 0 0 0 0 -9.9894 1.0383 -1.4413 C 0 0 0 0 0 0 -8.7867 0.6372 -2.0524 C 0 0 0 0 0 0 -7.5418 1.1082 -1.5706 C 0 0 0 0 0 0 -6.3221 0.7611 -2.1178 O 0 0 0 0 0 0 -6.3069 -0.1294 -3.2236 C 0 0 0 0 0 0 -11.1022 2.3631 0.3189 O 0 0 0 0 0 0 -12.3668 1.9080 -0.1386 C 0 0 0 0 0 0 -0.2020 5.2155 2.7590 C 0 0 0 0 0 0 0.8535 6.1556 2.8276 C 0 0 0 0 0 0 0.9165 7.1059 3.8662 C 0 0 0 0 0 0 -0.0801 7.1314 4.8584 C 0 0 0 0 0 0 -1.1383 6.2064 4.8074 C 0 0 0 0 0 0 -1.1955 5.2589 3.7666 C 0 0 0 0 0 0 6.1159 -0.8059 -1.3527 H 0 0 0 0 0 0 5.2212 -1.0672 -2.8698 H 0 0 0 0 0 0 6.9128 -0.5842 -2.9056 H 0 0 0 0 0 0 4.7300 3.3468 -2.3856 H 0 0 0 0 0 0 2.6377 4.1757 -1.3543 H 0 0 0 0 0 0 1.7309 0.1876 -0.0052 H 0 0 0 0 0 0 3.7910 -0.6447 -1.0244 H 0 0 0 0 0 0 1.8715 4.0248 1.3698 H 0 0 0 0 0 0 -4.0454 3.1792 2.1338 H 0 0 0 0 0 0 -4.1452 4.4943 0.9808 H 0 0 0 0 0 0 -5.4747 2.0471 -0.6125 H 0 0 0 0 0 0 -8.7445 3.0610 0.9858 H 0 0 0 0 0 0 -10.9141 0.6540 -1.8428 H 0 0 0 0 0 0 -8.8481 -0.0353 -2.8934 H 0 0 0 0 0 0 -6.8384 0.2885 -4.0796 H 0 0 0 0 0 0 -5.2753 -0.3036 -3.5299 H 0 0 0 0 0 0 -6.7407 -1.0959 -2.9636 H 0 0 0 0 0 0 -12.5513 2.2135 -1.1693 H 0 0 0 0 0 0 -12.4522 0.8234 -0.0606 H 0 0 0 0 0 0 -13.1508 2.3452 0.4796 H 0 0 0 0 0 0 1.6227 6.1629 2.0701 H 0 0 0 0 0 0 1.7283 7.8182 3.8994 H 0 0 0 0 0 0 -0.0352 7.8602 5.6551 H 0 0 0 0 0 0 -1.9086 6.2226 5.5652 H 0 0 0 0 0 0 -2.0147 4.5546 3.7416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 32 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 3 0 0 0 17 18 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 22 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 30 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 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00648143 > -29.4147 > 7.8175e-05 > 1 $$$$ ZINC00648170 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.4950 4.8311 1.9063 C 0 0 0 0 0 0 1.9415 3.3976 1.6141 C 0 0 0 0 0 0 1.0846 2.8572 0.6193 O 0 0 0 0 0 0 1.3080 1.5662 0.1932 C 0 0 0 0 0 0 0.4450 1.0643 -0.7995 C 0 0 0 0 0 0 0.5950 -0.2438 -1.2978 C 0 0 0 0 0 0 1.6267 -1.0789 -0.8087 C 0 0 0 0 0 0 2.4872 -0.5826 0.1924 C 0 0 0 0 0 0 2.3350 0.7265 0.6887 C 0 0 0 0 0 0 1.8408 -2.4149 -1.2435 N 0 0 0 0 0 0 1.3647 -3.0652 -2.3201 C 0 0 0 0 0 0 0.6197 -2.5708 -3.1618 O 0 0 0 0 0 0 1.8039 -4.5204 -2.4846 C 0 0 0 0 0 0 3.1799 -5.0291 -1.3954 S 0 0 0 0 0 0 3.3439 -6.7048 -1.9227 C 0 0 0 0 0 0 2.5652 -7.3171 -2.8224 N 0 0 0 0 0 0 3.0436 -8.6191 -2.9301 N 0 0 0 0 0 0 4.0784 -8.7004 -2.0865 C 0 0 0 0 0 0 4.2890 -7.5336 -1.4569 N 0 0 0 0 0 0 5.2963 -7.2412 -0.5143 C 0 0 0 0 0 0 6.4365 -6.5088 -0.9071 C 0 0 0 0 0 0 7.4475 -6.2247 0.0315 C 0 0 0 0 0 0 7.3216 -6.6730 1.3611 C 0 0 0 0 0 0 6.1832 -7.4037 1.7542 C 0 0 0 0 0 0 5.1695 -7.6861 0.8184 C 0 0 0 0 0 0 4.9131 -9.9243 -1.8721 C 0 0 0 0 0 0 4.6353 -10.3938 -0.5591 O 0 0 0 0 0 0 5.3690 -11.4547 -0.0792 C 0 0 0 0 0 0 6.2976 -12.1983 -0.8477 C 0 0 0 0 0 0 7.0082 -13.2691 -0.2702 C 0 0 0 0 0 0 6.8047 -13.6196 1.0868 C 0 0 0 0 0 0 5.8780 -12.8788 1.8443 C 0 0 0 0 0 0 5.1671 -11.8098 1.2678 C 0 0 0 0 0 0 7.4559 -14.6485 1.7304 O 0 0 0 0 0 0 8.3831 -15.4249 0.9862 C 0 0 0 0 0 0 1.5499 5.4465 1.0082 H 0 0 0 0 0 0 0.4656 4.8528 2.2645 H 0 0 0 0 0 0 2.1257 5.2901 2.6675 H 0 0 0 0 0 0 1.8871 2.8031 2.5275 H 0 0 0 0 0 0 2.9757 3.3993 1.2662 H 0 0 0 0 0 0 -0.3455 1.6920 -1.1835 H 0 0 0 0 0 0 -0.1005 -0.5821 -2.0507 H 0 0 0 0 0 0 3.2790 -1.2015 0.5882 H 0 0 0 0 0 0 3.0202 1.0626 1.4510 H 0 0 0 0 0 0 2.4869 -2.9662 -0.6974 H 0 0 0 0 0 0 0.9397 -5.1588 -2.2974 H 0 0 0 0 0 0 2.0951 -4.6751 -3.5243 H 0 0 0 0 0 0 6.5380 -6.1617 -1.9255 H 0 0 0 0 0 0 8.3204 -5.6629 -0.2684 H 0 0 0 0 0 0 8.0989 -6.4565 2.0805 H 0 0 0 0 0 0 6.0877 -7.7498 2.7733 H 0 0 0 0 0 0 4.3001 -8.2517 1.1231 H 0 0 0 0 0 0 4.6509 -10.6765 -2.6176 H 0 0 0 0 0 0 5.9660 -9.6638 -1.9901 H 0 0 0 0 0 0 6.4836 -11.9735 -1.8864 H 0 0 0 0 0 0 7.7053 -13.8084 -0.8925 H 0 0 0 0 0 0 5.7106 -13.1364 2.8798 H 0 0 0 0 0 0 4.4596 -11.2554 1.8664 H 0 0 0 0 0 0 7.9003 -15.9248 0.1454 H 0 0 0 0 0 0 9.2098 -14.8151 0.6192 H 0 0 0 0 0 0 8.8042 -16.1969 1.6302 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00648170 > 12.7828 > 5.8971e-05 > 1 $$$$ ZINC00648737 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.3605 -2.3140 -1.3559 C 0 0 0 0 0 0 3.2220 -2.5346 -0.3561 C 0 0 0 0 0 0 2.3112 -3.4805 -0.8884 O 0 0 0 0 0 0 1.2234 -3.8268 -0.1715 C 0 0 0 0 0 0 0.9732 -3.3643 0.9425 O 0 0 0 0 0 0 0.3626 -4.8269 -0.8668 C 0 0 0 0 0 0 0.7160 -5.3674 -2.1265 C 0 0 0 0 0 0 -0.1127 -6.3185 -2.7505 C 0 0 0 0 0 0 -1.3029 -6.7347 -2.1270 C 0 0 0 0 0 0 -1.6811 -6.1973 -0.8796 C 0 0 0 0 0 0 -0.8371 -5.2509 -0.2504 C 0 0 0 0 0 0 -2.8867 -6.6790 -0.3038 N 0 0 0 0 0 0 -3.6737 -6.1228 0.6336 C 0 0 0 0 0 0 -3.4621 -5.0359 1.1645 O 0 0 0 0 0 0 -4.9165 -6.9161 1.0372 C 0 0 0 0 0 0 -5.3570 -8.2712 -0.1061 S 0 0 0 0 0 0 -6.7983 -8.8694 0.7170 C 0 0 0 0 0 0 -7.2707 -8.4183 1.8850 N 0 0 0 0 0 0 -8.4093 -9.1686 2.1609 N 0 0 0 0 0 0 -8.5435 -10.0208 1.1385 C 0 0 0 0 0 0 -7.5676 -9.8544 0.2318 N 0 0 0 0 0 0 -7.3958 -10.5592 -0.9777 C 0 0 0 0 0 0 -7.7418 -9.9500 -2.2025 C 0 0 0 0 0 0 -7.5791 -10.6564 -3.4101 C 0 0 0 0 0 0 -7.0732 -11.9711 -3.3955 C 0 0 0 0 0 0 -6.7272 -12.5799 -2.1732 C 0 0 0 0 0 0 -6.8858 -11.8744 -0.9648 C 0 0 0 0 0 0 -9.6436 -11.0266 1.0022 C 0 0 0 0 0 0 -9.0594 -12.3100 1.1832 O 0 0 0 0 0 0 -9.8559 -13.4177 1.0011 C 0 0 0 0 0 0 -11.2499 -13.3682 0.7493 C 0 0 0 0 0 0 -11.9843 -14.5570 0.5722 C 0 0 0 0 0 0 -11.3401 -15.8079 0.6438 C 0 0 0 0 0 0 -9.9559 -15.8633 0.8991 C 0 0 0 0 0 0 -9.2232 -14.6743 1.0761 C 0 0 0 0 0 0 -12.1324 -17.0854 0.4577 C 0 0 0 0 0 0 5.0780 -1.5889 -0.9718 H 0 0 0 0 0 0 4.8957 -3.2433 -1.5515 H 0 0 0 0 0 0 3.9800 -1.9375 -2.3057 H 0 0 0 0 0 0 2.7059 -1.5937 -0.1591 H 0 0 0 0 0 0 3.6192 -2.8966 0.5935 H 0 0 0 0 0 0 1.6260 -5.0636 -2.6241 H 0 0 0 0 0 0 0.1662 -6.7297 -3.7098 H 0 0 0 0 0 0 -1.9267 -7.4655 -2.6210 H 0 0 0 0 0 0 -1.0940 -4.8423 0.7167 H 0 0 0 0 0 0 -3.2606 -7.5338 -0.6895 H 0 0 0 0 0 0 -4.7498 -7.3237 2.0348 H 0 0 0 0 0 0 -5.7564 -6.2241 1.1118 H 0 0 0 0 0 0 -8.1296 -8.9413 -2.2198 H 0 0 0 0 0 0 -7.8429 -10.1897 -4.3484 H 0 0 0 0 0 0 -6.9507 -12.5135 -4.3224 H 0 0 0 0 0 0 -6.3418 -13.5892 -2.1613 H 0 0 0 0 0 0 -6.6237 -12.3476 -0.0289 H 0 0 0 0 0 0 -10.4049 -10.8355 1.7601 H 0 0 0 0 0 0 -10.0975 -10.9284 0.0149 H 0 0 0 0 0 0 -11.7846 -12.4329 0.6911 H 0 0 0 0 0 0 -13.0469 -14.5033 0.3836 H 0 0 0 0 0 0 -9.4496 -16.8156 0.9628 H 0 0 0 0 0 0 -8.1623 -14.7254 1.2726 H 0 0 0 0 0 0 -12.5155 -17.4332 1.4174 H 0 0 0 0 0 0 -12.9774 -16.9261 -0.2126 H 0 0 0 0 0 0 -11.5093 -17.8720 0.0310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 28 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00648737 > 11.9532 > 7.06272e-05 > 1 $$$$ ZINC00648794 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.6669 1.6171 1.2483 C 0 0 0 0 0 0 3.9622 0.9390 2.4605 O 0 0 0 0 0 0 3.3383 -0.2672 2.7038 C 0 0 0 0 0 0 2.2745 -0.7700 1.9191 C 0 0 0 0 0 0 1.6932 -2.0214 2.2105 C 0 0 0 0 0 0 2.1587 -2.7638 3.3146 C 0 0 0 0 0 0 3.2108 -2.2734 4.1246 C 0 0 0 0 0 0 3.7923 -1.0244 3.8066 C 0 0 0 0 0 0 4.8286 -0.5435 4.5635 O 0 0 0 0 0 0 4.3972 0.1431 5.7257 C 0 0 0 0 0 0 3.7158 -2.9496 5.2164 O 0 0 0 0 0 0 3.1271 -4.1910 5.5746 C 0 0 0 0 0 0 0.6193 -2.5675 1.3799 C 0 0 0 0 0 0 -0.4400 -3.2070 1.8947 N 0 0 0 0 0 0 -1.2354 -3.5923 0.8245 N 0 0 0 0 0 0 -0.6042 -3.1728 -0.2742 C 0 0 0 0 0 0 0.5357 -2.5359 0.0349 N 0 0 0 0 0 0 1.4712 -1.9883 -0.8713 C 0 0 0 0 0 0 1.1286 -0.8599 -1.6479 C 0 0 0 0 0 0 2.0726 -0.2974 -2.5286 C 0 0 0 0 0 0 3.3602 -0.8585 -2.6340 C 0 0 0 0 0 0 3.7039 -1.9844 -1.8607 C 0 0 0 0 0 0 2.7613 -2.5506 -0.9808 C 0 0 0 0 0 0 -1.1637 -3.4225 -1.9295 S 0 0 0 0 0 0 -2.6283 -4.4618 -1.5876 C 0 0 0 0 0 0 -3.3793 -4.9328 -2.8335 C 0 0 0 0 0 0 -4.2755 -5.7637 -2.7118 O 0 0 0 0 0 0 -2.9919 -4.3945 -4.0020 N 0 0 0 0 0 0 -3.4538 -4.6414 -5.3257 C 0 0 0 0 0 0 -4.7589 -5.1262 -5.5844 C 0 0 0 0 0 0 -5.2005 -5.3303 -6.9037 C 0 0 0 0 0 0 -4.3493 -5.0437 -7.9844 C 0 0 0 0 0 0 -3.0515 -4.5496 -7.7484 C 0 0 0 0 0 0 -2.5942 -4.3439 -6.4187 C 0 0 0 0 0 0 -1.2797 -3.8502 -6.2213 C 0 0 0 0 0 0 -0.4462 -3.5645 -7.3199 C 0 0 0 0 0 0 -0.9115 -3.7687 -8.6311 C 0 0 0 0 0 0 -2.2116 -4.2615 -8.8444 C 0 0 0 0 0 0 3.8450 0.9818 0.3790 H 0 0 0 0 0 0 2.6357 1.9718 1.2325 H 0 0 0 0 0 0 4.3154 2.4883 1.1576 H 0 0 0 0 0 0 1.8896 -0.2045 1.0861 H 0 0 0 0 0 0 1.6900 -3.7148 3.5181 H 0 0 0 0 0 0 3.8405 -0.5138 6.3952 H 0 0 0 0 0 0 5.2634 0.5195 6.2695 H 0 0 0 0 0 0 3.7664 0.9950 5.4675 H 0 0 0 0 0 0 2.0691 -4.0770 5.8146 H 0 0 0 0 0 0 3.2415 -4.9304 4.7809 H 0 0 0 0 0 0 3.6253 -4.5815 6.4618 H 0 0 0 0 0 0 0.1436 -0.4216 -1.5699 H 0 0 0 0 0 0 1.8094 0.5653 -3.1239 H 0 0 0 0 0 0 4.0851 -0.4260 -3.3094 H 0 0 0 0 0 0 4.6926 -2.4136 -1.9409 H 0 0 0 0 0 0 3.0357 -3.4112 -0.3872 H 0 0 0 0 0 0 -2.3186 -5.3428 -1.0241 H 0 0 0 0 0 0 -3.3255 -3.9088 -0.9573 H 0 0 0 0 0 0 -2.1963 -3.7799 -3.9201 H 0 0 0 0 0 0 -5.4467 -5.3413 -4.7803 H 0 0 0 0 0 0 -6.1977 -5.7042 -7.0844 H 0 0 0 0 0 0 -4.6994 -5.2027 -8.9940 H 0 0 0 0 0 0 -0.8811 -3.6887 -5.2319 H 0 0 0 0 0 0 0.5542 -3.1908 -7.1554 H 0 0 0 0 0 0 -0.2711 -3.5508 -9.4737 H 0 0 0 0 0 0 -2.5610 -4.4184 -9.8546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00648794 > 31.575 > 7.18915e-05 > 1 $$$$ ZINC00649274 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.3459 -2.3877 -1.3355 C 0 0 0 0 0 0 3.1708 -2.5371 -0.3654 C 0 0 0 0 0 0 2.2686 -3.5052 -0.8718 O 0 0 0 0 0 0 1.1526 -3.7976 -0.1745 C 0 0 0 0 0 0 0.8688 -3.2662 0.9000 O 0 0 0 0 0 0 0.3056 -4.8302 -0.8385 C 0 0 0 0 0 0 0.6969 -5.4494 -2.0498 C 0 0 0 0 0 0 -0.1201 -6.4290 -2.6445 C 0 0 0 0 0 0 -1.3361 -6.7957 -2.0400 C 0 0 0 0 0 0 -1.7518 -6.1800 -0.8416 C 0 0 0 0 0 0 -0.9198 -5.2050 -0.2410 C 0 0 0 0 0 0 -2.9823 -6.6147 -0.2813 N 0 0 0 0 0 0 -3.7955 -5.9954 0.5920 C 0 0 0 0 0 0 -3.5903 -4.8803 1.0636 O 0 0 0 0 0 0 -5.0608 -6.7511 0.9980 C 0 0 0 0 0 0 -5.4714 -8.1748 -0.0708 S 0 0 0 0 0 0 -6.9480 -8.7078 0.7344 C 0 0 0 0 0 0 -7.4615 -8.1753 1.8496 N 0 0 0 0 0 0 -8.6157 -8.8991 2.1313 N 0 0 0 0 0 0 -8.7170 -9.8186 1.1651 C 0 0 0 0 0 0 -7.7056 -9.7197 0.2879 N 0 0 0 0 0 0 -7.4926 -10.5067 -0.8630 C 0 0 0 0 0 0 -7.7884 -9.9819 -2.1390 C 0 0 0 0 0 0 -7.5849 -10.7704 -3.2882 C 0 0 0 0 0 0 -7.0884 -12.0829 -3.1642 C 0 0 0 0 0 0 -6.7925 -12.6074 -1.8908 C 0 0 0 0 0 0 -6.9918 -11.8198 -0.7405 C 0 0 0 0 0 0 -9.8187 -10.8259 1.0548 C 0 0 0 0 0 0 -9.2500 -12.0974 1.3394 O 0 0 0 0 0 0 -10.0440 -13.2120 1.1917 C 0 0 0 0 0 0 -11.4284 -13.1732 0.8903 C 0 0 0 0 0 0 -12.1592 -14.3693 0.7527 C 0 0 0 0 0 0 -11.5212 -15.6128 0.9156 C 0 0 0 0 0 0 -10.1469 -15.6627 1.2212 C 0 0 0 0 0 0 -9.4177 -14.4637 1.3565 C 0 0 0 0 0 0 -9.4545 -16.9983 1.3991 C 0 0 0 0 0 0 4.8773 -3.3320 -1.4556 H 0 0 0 0 0 0 4.0031 -2.0661 -2.3192 H 0 0 0 0 0 0 5.0576 -1.6471 -0.9705 H 0 0 0 0 0 0 2.6586 -1.5813 -0.2439 H 0 0 0 0 0 0 3.5304 -2.8443 0.6178 H 0 0 0 0 0 0 1.6271 -5.1847 -2.5320 H 0 0 0 0 0 0 0.1877 -6.9002 -3.5666 H 0 0 0 0 0 0 -1.9504 -7.5493 -2.5110 H 0 0 0 0 0 0 -1.2060 -4.7360 0.6899 H 0 0 0 0 0 0 -3.3520 -7.4881 -0.6276 H 0 0 0 0 0 0 -4.9363 -7.0938 2.0257 H 0 0 0 0 0 0 -5.8958 -6.0493 0.9949 H 0 0 0 0 0 0 -8.1689 -8.9754 -2.2402 H 0 0 0 0 0 0 -7.8103 -10.3684 -4.2656 H 0 0 0 0 0 0 -6.9347 -12.6883 -4.0464 H 0 0 0 0 0 0 -6.4145 -13.6151 -1.7949 H 0 0 0 0 0 0 -6.7684 -12.2284 0.2350 H 0 0 0 0 0 0 -10.6051 -10.5827 1.7709 H 0 0 0 0 0 0 -10.2364 -10.7898 0.0475 H 0 0 0 0 0 0 -11.9573 -12.2414 0.7628 H 0 0 0 0 0 0 -13.2141 -14.3327 0.5229 H 0 0 0 0 0 0 -12.0908 -16.5250 0.8076 H 0 0 0 0 0 0 -8.3633 -14.4972 1.5889 H 0 0 0 0 0 0 -9.0487 -17.3416 0.4473 H 0 0 0 0 0 0 -8.6350 -16.9195 2.1142 H 0 0 0 0 0 0 -10.1501 -17.7524 1.7686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 28 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00649274 > 13.5668 > 0.000102817 > 1 $$$$ ZINC00649281 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.7595 0.3234 1.4434 C 0 0 0 0 0 0 -2.7851 -0.5255 2.7203 C 0 0 0 0 0 0 -1.7172 -1.6135 2.7133 C 0 0 0 0 0 0 -2.1134 -2.9233 2.3699 C 0 0 0 0 0 0 -1.1689 -3.9605 2.2874 C 0 0 0 0 0 0 0.1892 -3.6921 2.5269 C 0 0 0 0 0 0 0.6116 -2.3905 2.8652 C 0 0 0 0 0 0 -0.3472 -1.3507 2.9955 C 0 0 0 0 0 0 0.1111 -0.0532 3.3342 N 0 0 0 0 0 0 -0.1008 0.5723 4.5022 C 0 0 0 0 0 0 -0.8905 0.1777 5.3588 O 0 0 0 0 0 0 0.7166 1.8375 4.7497 C 0 0 0 0 0 0 2.0048 1.5665 5.9991 S 0 0 0 0 0 0 0.9398 1.6117 7.4003 C 0 0 0 0 0 0 0.2770 2.7033 7.8004 N 0 0 0 0 0 0 -0.4607 2.3201 8.9161 N 0 0 0 0 0 0 -0.1867 1.0243 9.1078 C 0 0 0 0 0 0 0.6816 0.5630 8.1936 N 0 0 0 0 0 0 1.1868 -0.7499 8.0880 C 0 0 0 0 0 0 0.3525 -1.7946 7.6372 C 0 0 0 0 0 0 0.8433 -3.1131 7.5792 C 0 0 0 0 0 0 2.1686 -3.3895 7.9688 C 0 0 0 0 0 0 3.0054 -2.3461 8.4114 C 0 0 0 0 0 0 2.5156 -1.0269 8.4719 C 0 0 0 0 0 0 -0.7723 0.1814 10.1976 C 0 0 0 0 0 0 0.3122 -0.3737 10.9330 O 0 0 0 0 0 0 0.0332 -1.3517 11.8586 C 0 0 0 0 0 0 -1.2696 -1.6631 12.3210 C 0 0 0 0 0 0 -1.4609 -2.6859 13.2716 C 0 0 0 0 0 0 -0.3575 -3.4063 13.7719 C 0 0 0 0 0 0 0.9402 -3.0967 13.3188 C 0 0 0 0 0 0 1.1299 -2.0737 12.3694 C 0 0 0 0 0 0 -0.5571 -4.4630 14.7514 C 0 0 0 0 0 0 -0.7161 -5.3035 15.5299 N 0 0 0 0 0 0 2.1004 -2.1490 3.0850 C 0 0 0 0 0 0 2.5042 -2.2714 4.5574 C 0 0 0 0 0 0 -1.8046 0.8354 1.3275 H 0 0 0 0 0 0 -2.9173 -0.2949 0.5593 H 0 0 0 0 0 0 -3.5428 1.0812 1.4654 H 0 0 0 0 0 0 -3.7668 -0.9893 2.8213 H 0 0 0 0 0 0 -2.6872 0.1108 3.5966 H 0 0 0 0 0 0 -3.1504 -3.1382 2.1568 H 0 0 0 0 0 0 -1.4850 -4.9597 2.0248 H 0 0 0 0 0 0 0.9092 -4.4932 2.4454 H 0 0 0 0 0 0 0.8547 0.3141 2.7643 H 0 0 0 0 0 0 1.1905 2.1706 3.8268 H 0 0 0 0 0 0 0.0507 2.6412 5.0662 H 0 0 0 0 0 0 -0.6626 -1.5866 7.3284 H 0 0 0 0 0 0 0.2030 -3.9094 7.2283 H 0 0 0 0 0 0 2.5446 -4.4016 7.9220 H 0 0 0 0 0 0 4.0224 -2.5575 8.7081 H 0 0 0 0 0 0 3.1560 -0.2304 8.8228 H 0 0 0 0 0 0 -1.3974 0.8025 10.8407 H 0 0 0 0 0 0 -1.3933 -0.5944 9.7475 H 0 0 0 0 0 0 -2.1387 -1.1292 11.9675 H 0 0 0 0 0 0 -2.4590 -2.9153 13.6177 H 0 0 0 0 0 0 1.7936 -3.6421 13.6966 H 0 0 0 0 0 0 2.1266 -1.8418 12.0222 H 0 0 0 0 0 0 2.6673 -2.8710 2.4960 H 0 0 0 0 0 0 2.3877 -1.1721 2.6971 H 0 0 0 0 0 0 1.9764 -1.5457 5.1755 H 0 0 0 0 0 0 2.2751 -3.2644 4.9438 H 0 0 0 0 0 0 3.5726 -2.1009 4.6888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 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 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 25 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 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 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 3 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00649281 > 16.3053 > 0.000110709 > 1 $$$$ ZINC00649336 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.1497 -1.9921 -11.2044 C 0 0 0 0 0 0 3.0599 -1.2443 -10.4442 C 0 0 0 0 0 0 2.2206 -0.6122 -11.0838 O 0 0 0 0 0 0 3.0712 -1.3216 -8.9548 C 0 0 0 0 0 0 2.0669 -0.6524 -8.2212 C 0 0 0 0 0 0 2.0482 -0.7056 -6.8141 C 0 0 0 0 0 0 3.0302 -1.4320 -6.1094 C 0 0 0 0 0 0 4.0433 -2.0972 -6.8403 C 0 0 0 0 0 0 4.0611 -2.0438 -8.2480 C 0 0 0 0 0 0 2.9432 -1.4260 -4.6905 N 0 0 0 0 0 0 3.6026 -2.1536 -3.7715 C 0 0 0 0 0 0 4.4476 -3.0065 -4.0304 O 0 0 0 0 0 0 3.2484 -1.8865 -2.3079 C 0 0 0 0 0 0 1.9699 -0.6066 -2.0489 S 0 0 0 0 0 0 1.8739 -0.6647 -0.2882 C 0 0 0 0 0 0 2.6322 -1.4277 0.5078 N 0 0 0 0 0 0 2.2216 -1.1608 1.8101 N 0 0 0 0 0 0 1.2437 -0.2538 1.7075 C 0 0 0 0 0 0 1.0137 0.0744 0.4263 N 0 0 0 0 0 0 0.0722 1.0042 -0.0612 C 0 0 0 0 0 0 -1.2909 0.6516 -0.1479 C 0 0 0 0 0 0 -2.2309 1.5868 -0.6221 C 0 0 0 0 0 0 -1.8096 2.8724 -1.0147 C 0 0 0 0 0 0 -0.4479 3.2241 -0.9325 C 0 0 0 0 0 0 0.4937 2.2917 -0.4551 C 0 0 0 0 0 0 0.5006 0.3389 2.8637 C 0 0 0 0 0 0 -0.8336 -0.1476 2.7942 O 0 0 0 0 0 0 -1.7585 0.3621 3.6771 C 0 0 0 0 0 0 -1.4420 1.2300 4.7519 C 0 0 0 0 0 0 -2.4564 1.7083 5.6041 C 0 0 0 0 0 0 -3.7965 1.3268 5.3969 C 0 0 0 0 0 0 -4.8150 1.8044 6.2473 C 0 0 0 0 0 0 -6.1523 1.4166 6.0338 C 0 0 0 0 0 0 -6.4748 0.5506 4.9709 C 0 0 0 0 0 0 -5.4608 0.0707 4.1190 C 0 0 0 0 0 0 -4.1205 0.4565 4.3282 C 0 0 0 0 0 0 -3.1007 -0.0193 3.4797 C 0 0 0 0 0 0 4.1055 -3.0575 -10.9807 H 0 0 0 0 0 0 4.0150 -1.8604 -12.2778 H 0 0 0 0 0 0 5.1329 -1.6098 -10.9319 H 0 0 0 0 0 0 1.3008 -0.0920 -8.7396 H 0 0 0 0 0 0 1.2656 -0.1835 -6.2827 H 0 0 0 0 0 0 4.8251 -2.6537 -6.3462 H 0 0 0 0 0 0 4.8507 -2.5671 -8.7660 H 0 0 0 0 0 0 2.2599 -0.8007 -4.2876 H 0 0 0 0 0 0 4.1598 -1.5950 -1.7847 H 0 0 0 0 0 0 2.9122 -2.8240 -1.8635 H 0 0 0 0 0 0 -1.6192 -0.3319 0.1576 H 0 0 0 0 0 0 -3.2757 1.3180 -0.6826 H 0 0 0 0 0 0 -2.5321 3.5892 -1.3789 H 0 0 0 0 0 0 -0.1260 4.2102 -1.2354 H 0 0 0 0 0 0 1.5370 2.5669 -0.3946 H 0 0 0 0 0 0 0.9774 0.0338 3.7964 H 0 0 0 0 0 0 0.5354 1.4269 2.7898 H 0 0 0 0 0 0 -0.4286 1.5429 4.9506 H 0 0 0 0 0 0 -2.1997 2.3688 6.4194 H 0 0 0 0 0 0 -4.5767 2.4681 7.0657 H 0 0 0 0 0 0 -6.9311 1.7831 6.6869 H 0 0 0 0 0 0 -7.5008 0.2530 4.8092 H 0 0 0 0 0 0 -5.7170 -0.5942 3.3069 H 0 0 0 0 0 0 -3.3441 -0.6838 2.6639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 37 2 0 0 0 28 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 M END > ZINC00649336 > 24.4919 > 0.000129054 > 1 $$$$ ZINC00649432 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.2954 -5.2792 -3.2907 C 0 0 0 0 0 0 0.9782 -5.2181 -1.7902 C 0 0 0 0 0 0 2.1726 -5.3808 -0.9720 N 0 0 0 0 0 0 3.0118 -4.4403 -0.4926 C 0 0 0 0 0 0 4.0022 -4.9273 0.2543 N 0 0 0 0 0 0 3.8185 -6.2911 0.2541 N 0 0 0 0 0 0 2.7258 -6.5092 -0.4823 C 0 0 0 0 0 0 2.0441 -8.1038 -0.8098 S 0 0 0 0 0 0 3.1719 -9.1181 0.2110 C 0 0 0 0 0 0 2.8751 -10.6180 0.1979 C 0 0 0 0 0 0 3.4563 -11.3450 0.9989 O 0 0 0 0 0 0 1.9744 -11.0433 -0.7057 N 0 0 0 0 0 0 1.4881 -12.3526 -0.9687 C 0 0 0 0 0 0 0.3212 -12.4610 -1.7532 C 0 0 0 0 0 0 -0.2177 -13.7226 -2.0716 C 0 0 0 0 0 0 0.4099 -14.9065 -1.6135 C 0 0 0 0 0 0 1.5803 -14.7947 -0.8392 C 0 0 0 0 0 0 2.1209 -13.5350 -0.5190 C 0 0 0 0 0 0 -0.0446 -16.1804 -1.8746 O 0 0 0 0 0 0 -1.2257 -16.3326 -2.6523 C 0 0 0 0 0 0 -1.6091 -17.7903 -2.8373 C 0 0 0 0 0 0 -2.3760 -18.1793 -3.9561 C 0 0 0 0 0 0 -2.7523 -19.5265 -4.1255 C 0 0 0 0 0 0 -2.3683 -20.4903 -3.1732 C 0 0 0 0 0 0 -1.6100 -20.1059 -2.0505 C 0 0 0 0 0 0 -1.2340 -18.7588 -1.8814 C 0 0 0 0 0 0 2.8146 -2.9797 -0.7408 C 0 0 0 0 0 0 1.8872 -2.3816 0.2076 N 0 0 0 0 0 0 1.3974 -1.1301 0.1971 C 0 0 0 0 0 0 0.6027 -0.7040 1.2812 C 0 0 0 0 0 0 0.0708 0.6000 1.3034 C 0 0 0 0 0 0 0.3311 1.4855 0.2413 C 0 0 0 0 0 0 1.1241 1.0667 -0.8430 C 0 0 0 0 0 0 1.6567 -0.2370 -0.8670 C 0 0 0 0 0 0 -0.3211 3.0813 0.2681 Cl 0 0 0 0 0 0 0.3889 -5.1536 -3.8835 H 0 0 0 0 0 0 1.9935 -4.4949 -3.5844 H 0 0 0 0 0 0 1.7367 -6.2389 -3.5625 H 0 0 0 0 0 0 0.2577 -5.9920 -1.5239 H 0 0 0 0 0 0 0.5035 -4.2684 -1.5407 H 0 0 0 0 0 0 4.1974 -8.9735 -0.1309 H 0 0 0 0 0 0 3.1286 -8.7712 1.2442 H 0 0 0 0 0 0 1.5569 -10.2937 -1.2376 H 0 0 0 0 0 0 -0.1778 -11.5744 -2.1154 H 0 0 0 0 0 0 -1.1147 -13.7536 -2.6699 H 0 0 0 0 0 0 2.0725 -15.6893 -0.4872 H 0 0 0 0 0 0 3.0263 -13.5061 0.0681 H 0 0 0 0 0 0 -2.0621 -15.8261 -2.1682 H 0 0 0 0 0 0 -1.0786 -15.8823 -3.6354 H 0 0 0 0 0 0 -2.6765 -17.4450 -4.6892 H 0 0 0 0 0 0 -3.3362 -19.8206 -4.9856 H 0 0 0 0 0 0 -2.6562 -21.5237 -3.3026 H 0 0 0 0 0 0 -1.3162 -20.8433 -1.3175 H 0 0 0 0 0 0 -0.6544 -18.4695 -1.0164 H 0 0 0 0 0 0 2.4618 -2.8355 -1.7622 H 0 0 0 0 0 0 3.7814 -2.4796 -0.6637 H 0 0 0 0 0 0 1.7859 -2.9130 1.0627 H 0 0 0 0 0 0 0.3916 -1.3696 2.1054 H 0 0 0 0 0 0 -0.5373 0.9225 2.1355 H 0 0 0 0 0 0 1.3240 1.7481 -1.6565 H 0 0 0 0 0 0 2.2633 -0.5308 -1.7099 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 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 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 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC00649432 > -2.44285 > 9.76252e-05 > 1 $$$$ ZINC00649760 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 1.4866 4.6765 1.9572 C 0 0 0 0 0 0 1.8860 3.2178 1.7280 C 0 0 0 0 0 0 1.1945 2.7403 0.5835 O 0 0 0 0 0 0 1.3982 1.4350 0.1926 C 0 0 0 0 0 0 0.6881 0.9900 -0.9386 C 0 0 0 0 0 0 0.8308 -0.3276 -1.4135 C 0 0 0 0 0 0 1.6941 -1.2337 -0.7537 C 0 0 0 0 0 0 2.4125 -0.7888 0.3755 C 0 0 0 0 0 0 2.2673 0.5297 0.8485 C 0 0 0 0 0 0 1.9091 -2.5766 -1.1676 N 0 0 0 0 0 0 1.2556 -3.3281 -2.0715 C 0 0 0 0 0 0 0.2916 -2.9483 -2.7306 O 0 0 0 0 0 0 1.7623 -4.7584 -2.2613 C 0 0 0 0 0 0 3.2722 -5.1679 -1.3167 S 0 0 0 0 0 0 3.4517 -6.8555 -1.8003 C 0 0 0 0 0 0 2.6606 -7.5048 -2.6626 N 0 0 0 0 0 0 3.1588 -8.8009 -2.7475 N 0 0 0 0 0 0 4.2166 -8.8419 -1.9289 C 0 0 0 0 0 0 4.4266 -7.6529 -1.3415 N 0 0 0 0 0 0 5.4579 -7.3137 -0.4408 C 0 0 0 0 0 0 6.5539 -6.5424 -0.8827 C 0 0 0 0 0 0 7.5894 -6.2126 0.0136 C 0 0 0 0 0 0 7.5334 -6.6552 1.3500 C 0 0 0 0 0 0 6.4393 -7.4247 1.7917 C 0 0 0 0 0 0 5.4002 -7.7494 0.8991 C 0 0 0 0 0 0 5.0782 -10.0470 -1.7057 C 0 0 0 0 0 0 4.8607 -10.4784 -0.3695 O 0 0 0 0 0 0 5.6783 -11.4637 0.1521 C 0 0 0 0 0 0 6.4962 -12.2913 -0.6584 C 0 0 0 0 0 0 7.3100 -13.2826 -0.0820 C 0 0 0 0 0 0 7.3162 -13.4641 1.3109 C 0 0 0 0 0 0 6.5029 -12.6515 2.1246 C 0 0 0 0 0 0 5.6727 -11.6433 1.5604 C 0 0 0 0 0 0 4.8945 -10.8579 2.3411 N 0 0 0 0 0 0 4.8978 -11.0408 3.6722 C 0 0 0 0 0 0 5.6859 -12.0113 4.3104 C 0 0 0 0 0 0 6.5058 -12.8342 3.5210 C 0 0 0 0 0 0 1.9941 5.0889 2.8291 H 0 0 0 0 0 0 1.7457 5.2911 1.0950 H 0 0 0 0 0 0 0.4123 4.7647 2.1203 H 0 0 0 0 0 0 1.6258 2.6240 2.6057 H 0 0 0 0 0 0 2.9645 3.1524 1.5762 H 0 0 0 0 0 0 0.0242 1.6705 -1.4510 H 0 0 0 0 0 0 0.2686 -0.6121 -2.2895 H 0 0 0 0 0 0 3.0821 -1.4581 0.8952 H 0 0 0 0 0 0 2.8354 0.8218 1.7178 H 0 0 0 0 0 0 2.6561 -3.0740 -0.7042 H 0 0 0 0 0 0 0.9625 -5.4420 -1.9742 H 0 0 0 0 0 0 1.9501 -4.9165 -3.3240 H 0 0 0 0 0 0 6.6024 -6.2012 -1.9069 H 0 0 0 0 0 0 8.4281 -5.6213 -0.3246 H 0 0 0 0 0 0 8.3300 -6.4061 2.0366 H 0 0 0 0 0 0 6.3944 -7.7734 2.8133 H 0 0 0 0 0 0 4.5677 -8.3489 1.2421 H 0 0 0 0 0 0 4.7955 -10.8253 -2.4157 H 0 0 0 0 0 0 6.1220 -9.7780 -1.8752 H 0 0 0 0 0 0 6.5108 -12.1919 -1.7326 H 0 0 0 0 0 0 7.9276 -13.9083 -0.7127 H 0 0 0 0 0 0 7.9419 -14.2285 1.7491 H 0 0 0 0 0 0 4.2540 -10.3904 4.2466 H 0 0 0 0 0 0 5.6550 -12.1199 5.3854 H 0 0 0 0 0 0 7.1230 -13.5916 3.9813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 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 18 26 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 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 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00649760 > 9.37558 > 0.000121548 > 1 $$$$ ZINC00649892 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.6028 3.3323 10.3638 C 0 0 0 0 0 0 -2.7123 2.9752 9.3709 C 0 0 0 0 0 0 -2.1469 2.8031 8.0833 O 0 0 0 0 0 0 -2.9448 2.4815 7.0469 C 0 0 0 0 0 0 -4.1630 2.3256 7.1497 O 0 0 0 0 0 0 -2.2016 2.3341 5.7614 C 0 0 0 0 0 0 -2.9096 1.9962 4.5868 C 0 0 0 0 0 0 -2.2361 1.8489 3.3587 C 0 0 0 0 0 0 -0.8398 2.0301 3.2787 C 0 0 0 0 0 0 -0.1271 2.3776 4.4508 C 0 0 0 0 0 0 -0.8019 2.5247 5.6788 C 0 0 0 0 0 0 -0.2393 1.8757 1.9997 N 0 0 0 0 0 0 1.0549 1.7514 1.6559 C 0 0 0 0 0 0 1.9914 1.7473 2.4503 O 0 0 0 0 0 0 1.3522 1.6014 0.1635 C 0 0 0 0 0 0 -0.1163 1.3083 -0.8855 S 0 0 0 0 0 0 0.6775 1.1776 -2.4571 C 0 0 0 0 0 0 1.9814 1.3842 -2.6548 N 0 0 0 0 0 0 2.1894 1.2000 -4.0006 N 0 0 0 0 0 0 0.9919 0.8984 -4.5068 C 0 0 0 0 0 0 0.0044 0.8682 -3.5846 N 0 0 0 0 0 0 -1.4121 0.5693 -3.7592 C 0 0 0 0 0 0 -2.1317 1.6416 -4.5619 C 0 0 0 0 0 0 -1.9724 3.0077 -4.2412 C 0 0 0 0 0 0 -2.6353 3.9943 -4.9962 C 0 0 0 0 0 0 -3.4649 3.6209 -6.0707 C 0 0 0 0 0 0 -3.6348 2.2596 -6.3878 C 0 0 0 0 0 0 -2.9721 1.2724 -5.6334 C 0 0 0 0 0 0 0.7739 0.6197 -5.9656 C 0 0 0 0 0 0 0.3543 -0.8120 -6.2668 C 0 0 0 0 0 0 1.0522 -1.8986 -5.6948 C 0 0 0 0 0 0 0.6530 -3.2207 -5.9697 C 0 0 0 0 0 0 -0.4409 -3.4641 -6.8221 C 0 0 0 0 0 0 -1.1328 -2.3847 -7.4039 C 0 0 0 0 0 0 -0.7343 -1.0621 -7.1299 C 0 0 0 0 0 0 -0.8523 2.5431 10.4130 H 0 0 0 0 0 0 -1.1012 4.2563 10.0751 H 0 0 0 0 0 0 -2.0090 3.4709 11.3657 H 0 0 0 0 0 0 -3.4626 3.7668 9.3433 H 0 0 0 0 0 0 -3.2141 2.0572 9.6808 H 0 0 0 0 0 0 -3.9799 1.8477 4.6246 H 0 0 0 0 0 0 -2.8067 1.5895 2.4788 H 0 0 0 0 0 0 0.9394 2.5437 4.4364 H 0 0 0 0 0 0 -0.2263 2.7880 6.5544 H 0 0 0 0 0 0 -0.8712 1.8001 1.2161 H 0 0 0 0 0 0 2.0529 0.7751 0.0367 H 0 0 0 0 0 0 1.8616 2.5056 -0.1715 H 0 0 0 0 0 0 -1.5026 -0.4028 -4.2444 H 0 0 0 0 0 0 -1.9005 0.4695 -2.7908 H 0 0 0 0 0 0 -1.3400 3.3073 -3.4175 H 0 0 0 0 0 0 -2.5084 5.0388 -4.7497 H 0 0 0 0 0 0 -3.9746 4.3786 -6.6485 H 0 0 0 0 0 0 -4.2768 1.9731 -7.2084 H 0 0 0 0 0 0 -3.1134 0.2301 -5.8823 H 0 0 0 0 0 0 0.0362 1.3244 -6.3498 H 0 0 0 0 0 0 1.6995 0.8249 -6.5046 H 0 0 0 0 0 0 1.8967 -1.7230 -5.0420 H 0 0 0 0 0 0 1.1892 -4.0487 -5.5285 H 0 0 0 0 0 0 -0.7446 -4.4791 -7.0346 H 0 0 0 0 0 0 -1.9672 -2.5723 -8.0644 H 0 0 0 0 0 0 -1.2695 -0.2413 -7.5863 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 39 1 0 0 0 2 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 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 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 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 20 29 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 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 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00649892 > 0.612139 > 7.716e-05 > 1 $$$$ ZINC00650399 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.1950 -4.3554 1.1650 C 0 0 0 0 0 0 -0.1008 -3.5713 0.0185 O 0 0 0 0 0 0 0.3578 -2.2732 -0.0174 C 0 0 0 0 0 0 0.0686 -1.5269 -1.1759 C 0 0 0 0 0 0 0.4968 -0.1919 -1.3008 C 0 0 0 0 0 0 1.2241 0.4211 -0.2625 C 0 0 0 0 0 0 1.5191 -0.3194 0.9026 C 0 0 0 0 0 0 1.0903 -1.6553 1.0255 C 0 0 0 0 0 0 1.6120 1.6996 -0.4115 N 0 0 0 0 0 0 2.4483 2.4898 0.4783 C 0 0 0 0 0 0 2.4045 3.9431 0.1306 C 0 0 0 0 0 0 3.1156 4.5041 -0.8513 N 0 0 0 0 0 0 2.7504 5.8462 -0.8644 N 0 0 0 0 0 0 1.8332 5.9948 0.0988 C 0 0 0 0 0 0 1.6018 4.8344 0.7316 N 0 0 0 0 0 0 0.6902 4.5927 1.7829 C 0 0 0 0 0 0 -0.4232 3.7532 1.5741 C 0 0 0 0 0 0 -1.3283 3.5019 2.6231 C 0 0 0 0 0 0 -1.1305 4.0905 3.8971 C 0 0 0 0 0 0 -0.0136 4.9266 4.0946 C 0 0 0 0 0 0 0.8950 5.1777 3.0490 C 0 0 0 0 0 0 -1.9638 3.9010 4.9768 O 0 0 0 0 0 0 -3.1013 3.0675 4.8079 C 0 0 0 0 0 0 1.0084 7.5017 0.5001 S 0 0 0 0 0 0 1.6082 8.5363 -0.8822 C 0 0 0 0 0 0 1.0306 9.9517 -0.9107 C 0 0 0 0 0 0 1.2041 10.6486 -1.9071 O 0 0 0 0 0 0 0.3540 10.3395 0.1834 N 0 0 0 0 0 0 -0.3299 11.5571 0.4591 C 0 0 0 0 0 0 0.0163 12.7717 -0.1815 C 0 0 0 0 0 0 -0.6554 13.9662 0.1337 C 0 0 0 0 0 0 -1.6754 13.9676 1.1002 C 0 0 0 0 0 0 -2.0265 12.7721 1.7571 C 0 0 0 0 0 0 -1.3567 11.5588 1.4427 C 0 0 0 0 0 0 -1.7415 10.3750 2.1218 C 0 0 0 0 0 0 -2.7622 10.4014 3.0917 C 0 0 0 0 0 0 -3.4152 11.6090 3.3966 C 0 0 0 0 0 0 -3.0484 12.7918 2.7293 C 0 0 0 0 0 0 -0.2248 -5.3530 1.0363 H 0 0 0 0 0 0 1.2710 -4.4665 1.3053 H 0 0 0 0 0 0 -0.2457 -3.9263 2.0658 H 0 0 0 0 0 0 -0.4886 -1.9868 -1.9787 H 0 0 0 0 0 0 0.2575 0.3520 -2.2027 H 0 0 0 0 0 0 2.0761 0.1180 1.7166 H 0 0 0 0 0 0 1.3377 -2.1843 1.9324 H 0 0 0 0 0 0 1.4913 2.1197 -1.3246 H 0 0 0 0 0 0 2.1436 2.3560 1.5163 H 0 0 0 0 0 0 3.4805 2.1453 0.4015 H 0 0 0 0 0 0 -0.5849 3.2928 0.6094 H 0 0 0 0 0 0 -2.1662 2.8519 2.4232 H 0 0 0 0 0 0 0.1457 5.3793 5.0625 H 0 0 0 0 0 0 1.7449 5.8218 3.2236 H 0 0 0 0 0 0 -3.7747 3.4614 4.0455 H 0 0 0 0 0 0 -2.8136 2.0485 4.5456 H 0 0 0 0 0 0 -3.6560 3.0219 5.7450 H 0 0 0 0 0 0 2.6952 8.6103 -0.8347 H 0 0 0 0 0 0 1.3625 8.0487 -1.8264 H 0 0 0 0 0 0 0.2550 9.6120 0.8752 H 0 0 0 0 0 0 0.8060 12.8126 -0.9167 H 0 0 0 0 0 0 -0.3821 14.8839 -0.3663 H 0 0 0 0 0 0 -2.1837 14.8914 1.3359 H 0 0 0 0 0 0 -1.2726 9.4265 1.9113 H 0 0 0 0 0 0 -3.0464 9.4916 3.6007 H 0 0 0 0 0 0 -4.1990 11.6285 4.1400 H 0 0 0 0 0 0 -3.5563 13.7151 2.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 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 14 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00650399 > 6.08423 > 0.000114489 > 1 $$$$ ZINC00650519 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.8754 2.8879 -7.3395 C 0 0 0 0 0 0 -0.0525 2.5753 -6.1068 C 0 0 0 0 0 0 0.3985 3.6170 -5.2728 C 0 0 0 0 0 0 1.1667 3.3234 -4.1302 C 0 0 0 0 0 0 1.4952 1.9930 -3.8029 C 0 0 0 0 0 0 1.0443 0.9494 -4.6494 C 0 0 0 0 0 0 0.2754 1.2417 -5.7926 C 0 0 0 0 0 0 2.2378 1.8007 -2.6598 O 0 0 0 0 0 0 2.5027 0.4642 -2.2496 C 0 0 0 0 0 0 3.1603 0.5284 -0.9050 C 0 0 0 0 0 0 4.3474 -0.0249 -0.6471 N 0 0 0 0 0 0 4.5886 0.2315 0.6818 N 0 0 0 0 0 0 3.5293 0.9180 1.1167 C 0 0 0 0 0 0 2.5983 1.1338 0.1651 N 0 0 0 0 0 0 1.3264 1.8413 0.2607 C 0 0 0 0 0 0 0.1463 0.9110 0.0390 C 0 0 0 0 0 0 -0.7425 1.1358 -1.0339 C 0 0 0 0 0 0 -1.8260 0.2629 -1.2498 C 0 0 0 0 0 0 -2.0289 -0.8344 -0.3909 C 0 0 0 0 0 0 -1.1480 -1.0583 0.6848 C 0 0 0 0 0 0 -0.0628 -0.1870 0.9005 C 0 0 0 0 0 0 3.3340 1.4845 2.7780 S 0 0 0 0 0 0 4.9344 0.9313 3.4688 C 0 0 0 0 0 0 5.1447 1.2609 4.9472 C 0 0 0 0 0 0 6.2489 1.0653 5.4473 O 0 0 0 0 0 0 4.0846 1.7589 5.6079 N 0 0 0 0 0 0 3.9562 2.1576 6.9661 C 0 0 0 0 0 0 2.8330 2.9407 7.3043 C 0 0 0 0 0 0 2.6243 3.3648 8.6315 C 0 0 0 0 0 0 3.5360 3.0056 9.6519 C 0 0 0 0 0 0 4.6542 2.2118 9.3130 C 0 0 0 0 0 0 4.8641 1.7882 7.9862 C 0 0 0 0 0 0 3.3496 3.4340 11.0686 C 0 0 0 0 0 0 4.1129 3.1197 11.9801 O 0 0 0 0 0 0 2.1445 4.3097 11.3939 C 0 0 0 0 0 0 -0.2221 3.0391 -8.1991 H 0 0 0 0 0 0 -1.5610 2.0714 -7.5682 H 0 0 0 0 0 0 -1.4672 3.7922 -7.1945 H 0 0 0 0 0 0 0.1603 4.6449 -5.5054 H 0 0 0 0 0 0 1.5088 4.1286 -3.4967 H 0 0 0 0 0 0 1.2740 -0.0857 -4.4490 H 0 0 0 0 0 0 -0.0594 0.4352 -6.4291 H 0 0 0 0 0 0 3.1703 -0.0270 -2.9592 H 0 0 0 0 0 0 1.5911 -0.1283 -2.1668 H 0 0 0 0 0 0 1.3226 2.6551 -0.4646 H 0 0 0 0 0 0 1.2247 2.3093 1.2388 H 0 0 0 0 0 0 -0.5942 1.9721 -1.7029 H 0 0 0 0 0 0 -2.5014 0.4359 -2.0754 H 0 0 0 0 0 0 -2.8610 -1.5036 -0.5563 H 0 0 0 0 0 0 -1.3045 -1.8999 1.3444 H 0 0 0 0 0 0 0.6102 -0.3680 1.7267 H 0 0 0 0 0 0 5.0262 -0.1487 3.3481 H 0 0 0 0 0 0 5.7465 1.3857 2.8996 H 0 0 0 0 0 0 3.2788 1.9070 5.0183 H 0 0 0 0 0 0 2.1210 3.2296 6.5449 H 0 0 0 0 0 0 1.7542 3.9671 8.8460 H 0 0 0 0 0 0 5.3631 1.9193 10.0757 H 0 0 0 0 0 0 5.7280 1.1740 7.7804 H 0 0 0 0 0 0 2.1836 5.2365 10.8225 H 0 0 0 0 0 0 1.2193 3.7835 11.1616 H 0 0 0 0 0 0 2.1402 4.5602 12.4545 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00650519 > 2.00811 > 6.1949e-05 > 1 $$$$ ZINC00650744 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.0450 -6.0571 0.7960 C 0 0 0 0 0 0 0.5504 -4.6523 0.9043 C 0 0 0 0 0 0 -0.1191 -3.8107 -0.0232 O 0 0 0 0 0 0 0.2663 -2.4909 -0.1062 C 0 0 0 0 0 0 -0.4041 -1.6904 -1.0509 C 0 0 0 0 0 0 -0.0783 -0.3299 -1.2062 C 0 0 0 0 0 0 0.9281 0.2547 -0.4136 C 0 0 0 0 0 0 1.6061 -0.5400 0.5359 C 0 0 0 0 0 0 1.2791 -1.9013 0.6894 C 0 0 0 0 0 0 1.2093 1.5584 -0.5827 N 0 0 0 0 0 0 2.2655 2.3346 0.0480 C 0 0 0 0 0 0 2.0658 3.8026 -0.1520 C 0 0 0 0 0 0 2.3991 4.4625 -1.2645 N 0 0 0 0 0 0 2.0107 5.7810 -1.0533 N 0 0 0 0 0 0 1.4571 5.8194 0.1648 C 0 0 0 0 0 0 1.4777 4.6091 0.7445 N 0 0 0 0 0 0 0.9700 4.2505 2.0127 C 0 0 0 0 0 0 -0.1200 3.3615 2.1121 C 0 0 0 0 0 0 -0.6183 2.9888 3.3753 C 0 0 0 0 0 0 -0.0313 3.5041 4.5579 C 0 0 0 0 0 0 1.0576 4.3916 4.4465 C 0 0 0 0 0 0 1.5602 4.7640 3.1853 C 0 0 0 0 0 0 -0.4529 3.1942 5.8316 O 0 0 0 0 0 0 -1.5505 2.3047 5.9769 C 0 0 0 0 0 0 0.7626 7.2524 0.9259 S 0 0 0 0 0 0 1.1394 8.4798 -0.3746 C 0 0 0 0 0 0 0.6802 9.9046 -0.0626 C 0 0 0 0 0 0 1.0480 10.8195 -0.7947 O 0 0 0 0 0 0 -0.1067 10.0573 1.0172 N 0 0 0 0 0 0 -0.6919 11.2283 1.5712 C 0 0 0 0 0 0 -1.2383 11.1201 2.8685 C 0 0 0 0 0 0 -1.8480 12.2301 3.4847 C 0 0 0 0 0 0 -1.9225 13.4602 2.8055 C 0 0 0 0 0 0 -1.3890 13.5766 1.5084 C 0 0 0 0 0 0 -0.7789 12.4675 0.8907 C 0 0 0 0 0 0 0.0804 -6.4566 -0.2106 H 0 0 0 0 0 0 0.4392 -6.7419 1.4920 H 0 0 0 0 0 0 -1.1115 -6.0467 1.0215 H 0 0 0 0 0 0 1.6185 -4.6887 0.6839 H 0 0 0 0 0 0 0.4220 -4.2770 1.9208 H 0 0 0 0 0 0 -1.1777 -2.1282 -1.6642 H 0 0 0 0 0 0 -0.6126 0.2555 -1.9399 H 0 0 0 0 0 0 2.3839 -0.1256 1.1582 H 0 0 0 0 0 0 1.8224 -2.4716 1.4263 H 0 0 0 0 0 0 0.7868 2.0275 -1.3740 H 0 0 0 0 0 0 2.3210 2.1183 1.1150 H 0 0 0 0 0 0 3.2261 2.0526 -0.3852 H 0 0 0 0 0 0 -0.5743 2.9548 1.2194 H 0 0 0 0 0 0 -1.4514 2.3037 3.4083 H 0 0 0 0 0 0 1.5117 4.7894 5.3424 H 0 0 0 0 0 0 2.3971 5.4449 3.1241 H 0 0 0 0 0 0 -1.7615 2.1640 7.0370 H 0 0 0 0 0 0 -2.4525 2.7049 5.5120 H 0 0 0 0 0 0 -1.3285 1.3246 5.5525 H 0 0 0 0 0 0 2.2160 8.4979 -0.5480 H 0 0 0 0 0 0 0.6713 8.1701 -1.3096 H 0 0 0 0 0 0 -0.2587 9.1985 1.5259 H 0 0 0 0 0 0 -1.1909 10.1844 3.4064 H 0 0 0 0 0 0 -2.2589 12.1375 4.4794 H 0 0 0 0 0 0 -2.3898 14.3130 3.2767 H 0 0 0 0 0 0 -1.4479 14.5179 0.9815 H 0 0 0 0 0 0 -0.3910 12.5936 -0.1088 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 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 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 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00650744 > 0.222782 > 0.000102812 > 1 $$$$ ZINC00651065 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 8.6770 -9.1398 -1.5499 C 0 0 0 0 0 0 9.0061 -7.7486 -1.0060 C 0 0 0 0 0 0 8.0800 -6.8235 -1.5563 O 0 0 0 0 0 0 8.1876 -5.4977 -1.1979 C 0 0 0 0 0 0 7.2501 -4.6081 -1.7542 C 0 0 0 0 0 0 7.2856 -3.2352 -1.4429 C 0 0 0 0 0 0 8.2610 -2.7094 -0.5649 C 0 0 0 0 0 0 9.1998 -3.6081 -0.0088 C 0 0 0 0 0 0 9.1684 -4.9830 -0.3164 C 0 0 0 0 0 0 8.3027 -1.2650 -0.2463 C 0 0 0 0 0 0 9.5012 -0.5906 0.0509 C 0 0 0 0 0 0 9.4856 0.7867 0.3496 C 0 0 0 0 0 0 8.2344 1.4512 0.3510 C 0 0 0 0 0 0 7.0874 0.6892 0.0382 C 0 0 0 0 0 0 7.1180 -0.6242 -0.2531 N 0 0 0 0 0 0 5.4562 1.3809 0.0002 S 0 0 0 0 0 0 4.3505 0.0555 -0.5856 C 0 0 0 0 0 0 2.8861 0.4665 -0.7181 C 0 0 0 0 0 0 2.1379 -0.1368 -1.4869 O 0 0 0 0 0 0 2.4467 1.4806 0.0313 N 0 0 0 0 0 0 1.1084 1.8820 -0.0568 N 0 0 0 0 0 0 0.6644 2.8948 0.6910 C 0 0 0 0 0 0 1.3881 3.4800 1.4972 O 0 0 0 0 0 0 -0.7931 3.2295 0.5511 C 0 0 0 0 0 0 -1.4687 3.0649 -0.6815 C 0 0 0 0 0 0 -2.8329 3.3971 -0.7965 C 0 0 0 0 0 0 -3.5340 3.9076 0.3143 C 0 0 0 0 0 0 -2.8634 4.0867 1.5408 C 0 0 0 0 0 0 -1.4995 3.7546 1.6554 C 0 0 0 0 0 0 -5.0011 4.2636 0.1908 C 0 0 0 0 0 0 8.1320 2.8701 0.6782 C 0 0 0 0 0 0 8.0554 3.9955 0.9364 N 0 0 0 0 0 0 10.7684 1.4519 0.6486 C 0 0 0 0 0 0 11.2770 2.4693 -0.1893 C 0 0 0 0 0 0 12.5075 3.0917 0.0986 C 0 0 0 0 0 0 13.2481 2.6968 1.2281 C 0 0 0 0 0 0 12.7566 1.6789 2.0665 C 0 0 0 0 0 0 11.5250 1.0604 1.7747 C 0 0 0 0 0 0 9.3641 -9.8874 -1.1539 H 0 0 0 0 0 0 7.6641 -9.4354 -1.2759 H 0 0 0 0 0 0 8.7488 -9.1597 -2.6375 H 0 0 0 0 0 0 10.0259 -7.4779 -1.2840 H 0 0 0 0 0 0 8.9370 -7.7548 0.0830 H 0 0 0 0 0 0 6.4944 -4.9852 -2.4279 H 0 0 0 0 0 0 6.5531 -2.5768 -1.8871 H 0 0 0 0 0 0 9.9527 -3.2471 0.6754 H 0 0 0 0 0 0 9.9079 -5.6228 0.1399 H 0 0 0 0 0 0 10.4431 -1.1189 0.0303 H 0 0 0 0 0 0 4.4106 -0.7908 0.0990 H 0 0 0 0 0 0 4.7037 -0.2940 -1.5562 H 0 0 0 0 0 0 2.9815 2.0530 0.6754 H 0 0 0 0 0 0 0.5822 1.3118 -0.7057 H 0 0 0 0 0 0 -0.9485 2.6920 -1.5519 H 0 0 0 0 0 0 -3.3371 3.2631 -1.7430 H 0 0 0 0 0 0 -3.3890 4.4822 2.3981 H 0 0 0 0 0 0 -0.9906 3.9028 2.5980 H 0 0 0 0 0 0 -5.2610 5.0816 0.8633 H 0 0 0 0 0 0 -5.2425 4.5757 -0.8256 H 0 0 0 0 0 0 -5.6195 3.4018 0.4424 H 0 0 0 0 0 0 10.7168 2.7800 -1.0596 H 0 0 0 0 0 0 12.8814 3.8738 -0.5467 H 0 0 0 0 0 0 14.1912 3.1752 1.4515 H 0 0 0 0 0 0 13.3232 1.3744 2.9348 H 0 0 0 0 0 0 11.1540 0.2813 2.4249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 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 48 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 31 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 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 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 24 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 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 3 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00651065 > -44.2765 > 8.69579e-05 > 1 $$$$ ZINC00654000 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.0627 10.6137 -4.3218 C 0 0 0 0 0 0 -9.5622 10.4761 -4.0592 C 0 0 0 0 0 0 -9.3530 9.3208 -3.2605 O 0 0 0 0 0 0 -8.0633 8.9966 -2.9021 C 0 0 0 0 0 0 -7.8929 7.8382 -2.1197 C 0 0 0 0 0 0 -6.6124 7.4308 -1.7018 C 0 0 0 0 0 0 -5.4754 8.1837 -2.0585 C 0 0 0 0 0 0 -5.6366 9.3393 -2.8518 C 0 0 0 0 0 0 -6.9186 9.7463 -3.2689 C 0 0 0 0 0 0 -4.2494 7.8047 -1.6464 N 0 0 0 0 0 0 -3.2486 7.4410 -2.6509 C 0 0 0 0 0 0 -3.0005 5.9371 -2.7929 C 0 0 0 0 0 0 -3.2907 5.3866 -3.8527 O 0 0 0 0 0 0 -2.4389 5.3198 -1.7398 N 0 0 0 0 0 0 -2.0848 3.9508 -1.5670 C 0 0 0 0 0 0 -2.7121 2.9169 -2.3047 C 0 0 0 0 0 0 -2.3633 1.5707 -2.0965 C 0 0 0 0 0 0 -1.3901 1.2347 -1.1407 C 0 0 0 0 0 0 -0.7649 2.2458 -0.3856 C 0 0 0 0 0 0 -1.1085 3.6097 -0.5906 C 0 0 0 0 0 0 -0.4562 4.5973 0.1895 C 0 0 0 0 0 0 0.5087 4.2359 1.1493 C 0 0 0 0 0 0 0.8392 2.8830 1.3435 C 0 0 0 0 0 0 0.2036 1.8901 0.5763 C 0 0 0 0 0 0 -3.8026 7.6377 0.0248 S 0 0 0 0 0 0 -4.5487 6.4770 0.5275 O 0 0 0 0 0 0 -2.3311 7.6501 0.0474 O 0 0 0 0 0 0 -4.4309 9.1399 0.7727 C 0 0 0 0 0 0 -3.6288 10.2973 0.7866 C 0 0 0 0 0 0 -4.1298 11.4882 1.3511 C 0 0 0 0 0 0 -5.4327 11.5163 1.8968 C 0 0 0 0 0 0 -6.2300 10.3537 1.8759 C 0 0 0 0 0 0 -5.7303 9.1615 1.3149 C 0 0 0 0 0 0 -6.1035 12.9886 2.6073 S 0 0 0 0 0 0 -4.7770 14.2181 2.7467 C 0 0 0 0 0 0 -11.4485 9.7380 -4.8442 H 0 0 0 0 0 0 -11.6142 10.7156 -3.3870 H 0 0 0 0 0 0 -11.2741 11.4903 -4.9341 H 0 0 0 0 0 0 -9.1970 11.3664 -3.5447 H 0 0 0 0 0 0 -9.0307 10.3850 -5.0078 H 0 0 0 0 0 0 -8.7568 7.2530 -1.8403 H 0 0 0 0 0 0 -6.5113 6.5314 -1.1110 H 0 0 0 0 0 0 -4.7780 9.9296 -3.1359 H 0 0 0 0 0 0 -6.9968 10.6393 -3.8691 H 0 0 0 0 0 0 -2.3020 7.9339 -2.4299 H 0 0 0 0 0 0 -3.5396 7.8146 -3.6334 H 0 0 0 0 0 0 -2.2124 5.9271 -0.9626 H 0 0 0 0 0 0 -3.4785 3.1334 -3.0334 H 0 0 0 0 0 0 -2.8500 0.7953 -2.6697 H 0 0 0 0 0 0 -1.1311 0.1972 -0.9870 H 0 0 0 0 0 0 -0.6767 5.6461 0.0689 H 0 0 0 0 0 0 0.9958 5.0004 1.7370 H 0 0 0 0 0 0 1.5795 2.6063 2.0801 H 0 0 0 0 0 0 0.4624 0.8527 0.7309 H 0 0 0 0 0 0 -2.6358 10.2642 0.3627 H 0 0 0 0 0 0 -3.5057 12.3678 1.3527 H 0 0 0 0 0 0 -7.2278 10.3774 2.2902 H 0 0 0 0 0 0 -6.3369 8.2675 1.2907 H 0 0 0 0 0 0 -4.4110 14.5052 1.7609 H 0 0 0 0 0 0 -5.1519 15.1132 3.2433 H 0 0 0 0 0 0 -3.9475 13.8237 3.3340 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 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 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 24 1 0 0 0 19 20 1 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 54 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00654000 > -19.0696 > 5.43961e-05 > 1 $$$$ ZINC00654693 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.6262 1.2095 1.5431 C 0 0 0 0 0 0 -1.7406 1.9257 1.0336 O 0 0 0 0 0 0 -1.5491 2.8447 0.0214 C 0 0 0 0 0 0 -0.2522 3.2287 -0.4101 C 0 0 0 0 0 0 -0.0785 4.1845 -1.4270 C 0 0 0 0 0 0 -1.1988 4.7777 -2.0297 C 0 0 0 0 0 0 -2.4904 4.4093 -1.6141 C 0 0 0 0 0 0 -2.6847 3.4453 -0.5979 C 0 0 0 0 0 0 -4.0900 3.1331 -0.2514 C 0 0 0 0 0 0 -4.4535 2.1397 0.4788 N 0 0 0 0 0 0 -5.7807 1.9894 0.7059 N 0 0 0 0 0 0 -6.3253 0.9909 1.4181 C 0 0 0 0 0 0 -5.6707 0.0906 1.9400 O 0 0 0 0 0 0 -7.8447 1.0062 1.5794 C 0 0 0 0 0 0 -8.7315 1.9972 0.3264 S 0 0 0 0 0 0 -10.3870 1.6161 0.8009 C 0 0 0 0 0 0 -10.7315 1.0997 1.9829 N 0 0 0 0 0 0 -12.0996 0.9589 1.9420 N 0 0 0 0 0 0 -12.4653 1.4121 0.7429 C 0 0 0 0 0 0 -11.4341 1.8332 -0.0201 N 0 0 0 0 0 0 -11.4396 2.3745 -1.3721 C 0 0 0 0 0 0 -11.0480 1.3403 -2.4093 C 0 0 0 0 0 0 -11.8545 0.9081 -3.3903 C 0 0 0 0 0 0 -13.8859 1.4286 0.2726 C 0 0 0 0 0 0 -14.1362 0.4764 -0.7987 N 0 0 0 0 0 0 -15.2620 0.3013 -1.5214 C 0 0 0 0 0 0 -16.3833 1.1335 -1.3027 C 0 0 0 0 0 0 -17.5589 0.9673 -2.0567 C 0 0 0 0 0 0 -17.6293 -0.0337 -3.0407 C 0 0 0 0 0 0 -16.5232 -0.8747 -3.2720 C 0 0 0 0 0 0 -15.3319 -0.7156 -2.5133 C 0 0 0 0 0 0 -14.2415 -1.5836 -2.7726 C 0 0 0 0 0 0 -14.3338 -2.5804 -3.7630 C 0 0 0 0 0 0 -15.5173 -2.7266 -4.5084 C 0 0 0 0 0 0 -16.6100 -1.8754 -4.2626 C 0 0 0 0 0 0 0.0704 1.8710 2.0593 H 0 0 0 0 0 0 -0.9773 0.4735 2.2664 H 0 0 0 0 0 0 -0.1013 0.6701 0.7536 H 0 0 0 0 0 0 0.6367 2.8064 0.0317 H 0 0 0 0 0 0 0.9169 4.4642 -1.7408 H 0 0 0 0 0 0 -1.0683 5.5138 -2.8101 H 0 0 0 0 0 0 -3.3397 4.8748 -2.0929 H 0 0 0 0 0 0 -4.8536 3.7957 -0.6618 H 0 0 0 0 0 0 -6.3952 2.6757 0.2939 H 0 0 0 0 0 0 -8.2029 -0.0232 1.5382 H 0 0 0 0 0 0 -8.0770 1.3850 2.5750 H 0 0 0 0 0 0 -12.4259 2.7797 -1.5984 H 0 0 0 0 0 0 -10.7435 3.2126 -1.4200 H 0 0 0 0 0 0 -10.0463 0.9395 -2.3347 H 0 0 0 0 0 0 -11.5194 0.1698 -4.1045 H 0 0 0 0 0 0 -12.8640 1.2814 -3.4958 H 0 0 0 0 0 0 -14.5358 1.1953 1.1175 H 0 0 0 0 0 0 -14.1361 2.4388 -0.0522 H 0 0 0 0 0 0 -13.3879 -0.1839 -0.9516 H 0 0 0 0 0 0 -16.3631 1.9103 -0.5539 H 0 0 0 0 0 0 -18.4088 1.6094 -1.8783 H 0 0 0 0 0 0 -18.5368 -0.1537 -3.6148 H 0 0 0 0 0 0 -13.3192 -1.5006 -2.2196 H 0 0 0 0 0 0 -13.4949 -3.2355 -3.9490 H 0 0 0 0 0 0 -15.5884 -3.4927 -5.2670 H 0 0 0 0 0 0 -17.5162 -1.9959 -4.8383 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 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 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 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 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 2 0 0 0 19 20 1 0 0 0 19 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 2 0 0 0 22 49 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00654693 > 21.9313 > 8.09601e-05 > 1 $$$$ ZINC00659903 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 13.7889 -5.7679 6.7456 C 0 0 0 0 0 0 13.4408 -5.0349 5.4668 C 0 0 0 0 0 0 14.4603 -4.5987 4.5981 C 0 0 0 0 0 0 14.1334 -3.9170 3.4105 C 0 0 0 0 0 0 12.7869 -3.6559 3.0763 C 0 0 0 0 0 0 11.7690 -4.1110 3.9461 C 0 0 0 0 0 0 12.0937 -4.7935 5.1338 C 0 0 0 0 0 0 12.4935 -2.9747 1.9453 N 0 0 0 0 0 0 11.5677 -3.5796 0.9823 C 0 0 0 0 0 0 10.1177 -3.1027 1.1093 C 0 0 0 0 0 0 9.2797 -3.8425 1.6199 O 0 0 0 0 0 0 9.8518 -1.8819 0.6229 N 0 0 0 0 0 0 8.7466 -1.0325 0.8877 C 0 0 0 0 0 0 7.8762 -1.2152 1.9888 C 0 0 0 0 0 0 6.8958 -0.2501 2.2854 C 0 0 0 0 0 0 6.7713 0.9044 1.4873 C 0 0 0 0 0 0 7.6197 1.0776 0.3753 C 0 0 0 0 0 0 8.6016 0.1136 0.0781 C 0 0 0 0 0 0 5.7646 1.9752 1.8538 C 0 0 0 0 0 0 6.5719 3.1861 2.9382 S 0 0 0 0 0 0 5.3076 4.1878 3.6567 C 0 0 0 0 0 0 5.5651 4.8316 4.8828 C 0 0 0 0 0 0 4.5757 5.6364 5.4807 C 0 0 0 0 0 0 3.3269 5.8015 4.8503 C 0 0 0 0 0 0 3.0698 5.1637 3.6209 C 0 0 0 0 0 0 4.0588 4.3580 3.0223 C 0 0 0 0 0 0 12.9940 -1.3209 1.6581 S 0 0 0 0 0 0 14.4424 -1.2794 1.9006 O 0 0 0 0 0 0 12.4416 -0.9419 0.3461 O 0 0 0 0 0 0 12.1558 -0.3984 2.9492 C 0 0 0 0 0 0 11.1528 0.5259 2.6123 C 0 0 0 0 0 0 10.4389 1.1841 3.6294 C 0 0 0 0 0 0 10.7344 0.9302 4.9930 C 0 0 0 0 0 0 11.7702 0.0234 5.3278 C 0 0 0 0 0 0 12.4854 -0.6314 4.2952 C 0 0 0 0 0 0 12.0195 -0.1838 6.6689 O 0 0 0 0 0 0 12.9503 -1.1930 7.0337 C 0 0 0 0 0 0 10.0586 1.5272 6.0363 O 0 0 0 0 0 0 8.8887 2.2757 5.7383 C 0 0 0 0 0 0 14.7743 -5.4746 7.1090 H 0 0 0 0 0 0 13.0630 -5.5486 7.5292 H 0 0 0 0 0 0 13.7930 -6.8443 6.5726 H 0 0 0 0 0 0 15.4980 -4.7848 4.8346 H 0 0 0 0 0 0 14.9297 -3.5931 2.7556 H 0 0 0 0 0 0 10.7277 -3.9275 3.7289 H 0 0 0 0 0 0 11.3005 -5.1268 5.7876 H 0 0 0 0 0 0 11.5814 -4.6653 1.0916 H 0 0 0 0 0 0 11.9233 -3.3929 -0.0314 H 0 0 0 0 0 0 10.6280 -1.4544 0.1273 H 0 0 0 0 0 0 7.9699 -2.0661 2.6470 H 0 0 0 0 0 0 6.2601 -0.3872 3.1482 H 0 0 0 0 0 0 7.5390 1.9653 -0.2353 H 0 0 0 0 0 0 9.2647 0.2796 -0.7589 H 0 0 0 0 0 0 4.9139 1.5272 2.3688 H 0 0 0 0 0 0 5.3886 2.4663 0.9559 H 0 0 0 0 0 0 6.5229 4.7068 5.3666 H 0 0 0 0 0 0 4.7760 6.1274 6.4221 H 0 0 0 0 0 0 2.5679 6.4199 5.3083 H 0 0 0 0 0 0 2.1137 5.2950 3.1350 H 0 0 0 0 0 0 3.8479 3.8857 2.0757 H 0 0 0 0 0 0 10.9184 0.7170 1.5765 H 0 0 0 0 0 0 9.6599 1.8715 3.3347 H 0 0 0 0 0 0 13.2773 -1.3332 4.5036 H 0 0 0 0 0 0 12.9861 -1.2726 8.1201 H 0 0 0 0 0 0 12.6579 -2.1684 6.6421 H 0 0 0 0 0 0 13.9564 -0.9516 6.6885 H 0 0 0 0 0 0 8.1563 1.6740 5.1978 H 0 0 0 0 0 0 8.4233 2.6021 6.6681 H 0 0 0 0 0 0 9.1221 3.1689 5.1573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC00659903 > -20.9612 > 0.000108927 > 1 $$$$ ZINC00659912 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.1284 3.2073 -3.7779 C 0 0 0 0 0 0 -0.3180 2.5783 -2.4743 C 0 0 0 0 0 0 0.6366 2.0213 -1.5961 C 0 0 0 0 0 0 0.2230 1.4389 -0.3815 C 0 0 0 0 0 0 -1.1452 1.4201 -0.0481 C 0 0 0 0 0 0 -2.1029 1.9735 -0.9192 C 0 0 0 0 0 0 -1.6878 2.5538 -2.1344 C 0 0 0 0 0 0 -1.6684 0.7132 1.5145 S 0 0 0 0 0 0 -3.1006 0.3886 1.4549 O 0 0 0 0 0 0 -0.6881 -0.2850 1.9687 O 0 0 0 0 0 0 -1.5139 2.0100 2.6491 N 0 0 0 0 0 0 -2.4116 2.0139 3.8038 C 0 0 0 0 0 0 -1.9654 1.1667 5.0002 C 0 0 0 0 0 0 -2.2436 1.5563 6.1319 O 0 0 0 0 0 0 -1.2743 0.0453 4.7279 N 0 0 0 0 0 0 -0.7053 -0.9179 5.6033 C 0 0 0 0 0 0 0.1931 -1.8436 5.0318 C 0 0 0 0 0 0 0.7995 -2.8372 5.8238 C 0 0 0 0 0 0 0.5112 -2.9199 7.2007 C 0 0 0 0 0 0 -0.3985 -2.0093 7.7750 C 0 0 0 0 0 0 -1.0049 -1.0142 6.9838 C 0 0 0 0 0 0 1.1631 -3.9907 8.0532 C 0 0 0 0 0 0 0.2223 -5.5355 7.9137 S 0 0 0 0 0 0 1.1622 -6.8139 8.6913 C 0 0 0 0 0 0 2.1508 -6.5182 9.6544 C 0 0 0 0 0 0 2.8819 -7.5617 10.2563 C 0 0 0 0 0 0 2.6261 -8.9005 9.9002 C 0 0 0 0 0 0 1.6361 -9.1965 8.9432 C 0 0 0 0 0 0 0.9046 -8.1537 8.3415 C 0 0 0 0 0 0 -0.5242 2.9220 2.6054 C 0 0 0 0 0 0 0.6938 2.6664 3.2696 C 0 0 0 0 0 0 1.7402 3.6071 3.2261 C 0 0 0 0 0 0 1.5655 4.8081 2.5124 C 0 0 0 0 0 0 0.3502 5.0689 1.8509 C 0 0 0 0 0 0 -0.7094 4.1288 1.8911 C 0 0 0 0 0 0 -1.9251 4.3184 1.2659 O 0 0 0 0 0 0 -2.0575 5.4150 0.3750 C 0 0 0 0 0 0 3.0453 3.3243 3.9414 C 0 0 0 0 0 0 -0.6497 3.1256 -4.5376 H 0 0 0 0 0 0 0.3538 4.2635 -3.6289 H 0 0 0 0 0 0 1.0231 2.7157 -4.1614 H 0 0 0 0 0 0 1.6875 2.0396 -1.8476 H 0 0 0 0 0 0 0.9445 1.0156 0.3023 H 0 0 0 0 0 0 -3.1471 1.9578 -0.6422 H 0 0 0 0 0 0 -2.4248 2.9811 -2.7993 H 0 0 0 0 0 0 -2.5432 3.0411 4.1470 H 0 0 0 0 0 0 -3.4081 1.6835 3.5127 H 0 0 0 0 0 0 -1.0883 -0.1070 3.7411 H 0 0 0 0 0 0 0.4226 -1.7999 3.9764 H 0 0 0 0 0 0 1.4800 -3.5423 5.3691 H 0 0 0 0 0 0 -0.6435 -2.0737 8.8250 H 0 0 0 0 0 0 -1.7045 -0.3446 7.4598 H 0 0 0 0 0 0 2.1887 -4.1539 7.7204 H 0 0 0 0 0 0 1.2000 -3.6703 9.0946 H 0 0 0 0 0 0 2.3545 -5.5007 9.9479 H 0 0 0 0 0 0 3.6374 -7.3350 10.9944 H 0 0 0 0 0 0 3.1865 -9.7003 10.3632 H 0 0 0 0 0 0 1.4355 -10.2224 8.6703 H 0 0 0 0 0 0 0.1443 -8.3806 7.6082 H 0 0 0 0 0 0 0.8283 1.7412 3.8118 H 0 0 0 0 0 0 2.3616 5.5379 2.4716 H 0 0 0 0 0 0 0.2542 6.0036 1.3212 H 0 0 0 0 0 0 -1.9928 6.3673 0.9026 H 0 0 0 0 0 0 -1.3028 5.3825 -0.4123 H 0 0 0 0 0 0 -3.0349 5.3699 -0.1051 H 0 0 0 0 0 0 3.7212 2.7712 3.2888 H 0 0 0 0 0 0 3.5367 4.2506 4.2406 H 0 0 0 0 0 0 2.8742 2.7309 4.8404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 38 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC00659912 > -17.6491 > 6.8642e-05 > 1 $$$$ ZINC00664464 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -9.3859 -5.5776 1.7220 C 0 0 0 0 0 0 -8.1024 -4.8126 1.4742 C 0 0 0 0 0 0 -8.0672 -3.7821 0.5131 C 0 0 0 0 0 0 -6.8756 -3.0677 0.2859 C 0 0 0 0 0 0 -5.7082 -3.3789 1.0140 C 0 0 0 0 0 0 -5.7501 -4.4022 1.9850 C 0 0 0 0 0 0 -6.9410 -5.1184 2.2122 C 0 0 0 0 0 0 -4.5661 -2.6993 0.7943 N 0 0 0 0 0 0 -4.0398 -1.8470 1.8574 C 0 0 0 0 0 0 -4.2501 -0.3530 1.6090 C 0 0 0 0 0 0 -5.2220 0.2081 2.1130 O 0 0 0 0 0 0 -3.3243 0.2673 0.8597 N 0 0 0 0 0 0 -3.2775 1.6341 0.4645 C 0 0 0 0 0 0 -4.4709 2.3173 0.1267 C 0 0 0 0 0 0 -4.4388 3.6527 -0.3114 C 0 0 0 0 0 0 -3.2094 4.3203 -0.4351 C 0 0 0 0 0 0 -2.0144 3.6511 -0.1138 C 0 0 0 0 0 0 -2.0274 2.3115 0.3474 C 0 0 0 0 0 0 -0.7163 1.6432 0.6809 C 0 0 0 0 0 0 -0.5203 0.4486 0.4608 O 0 0 0 0 0 0 0.1850 2.4266 1.2864 N 0 0 0 0 0 0 1.4885 1.9972 1.7741 C 0 0 1 0 0 0 1.3796 0.9972 2.2004 H 0 0 0 0 0 0 2.5066 1.9237 0.6247 C 0 0 0 0 0 0 1.9773 2.9283 2.8737 C 0 0 0 0 0 0 1.9798 4.3287 2.6825 C 0 0 0 0 0 0 2.4319 5.1845 3.7057 C 0 0 0 0 0 0 2.8858 4.6464 4.9249 C 0 0 0 0 0 0 2.8906 3.2520 5.1193 C 0 0 0 0 0 0 2.4393 2.3955 4.0961 C 0 0 0 0 0 0 -3.7721 -2.6029 -0.7467 S 0 0 0 0 0 0 -4.6017 -1.7152 -1.5741 O 0 0 0 0 0 0 -2.3698 -2.2744 -0.4474 O 0 0 0 0 0 0 -3.8672 -4.2804 -1.3691 C 0 0 0 0 0 0 -2.8859 -5.2171 -0.9903 C 0 0 0 0 0 0 -2.9684 -6.5427 -1.4628 C 0 0 0 0 0 0 -4.0310 -6.9238 -2.3079 C 0 0 0 0 0 0 -5.0118 -5.9828 -2.6833 C 0 0 0 0 0 0 -4.9305 -4.6563 -2.2133 C 0 0 0 0 0 0 -9.9872 -5.6340 0.8141 H 0 0 0 0 0 0 -9.1763 -6.5961 2.0498 H 0 0 0 0 0 0 -9.9752 -5.0820 2.4940 H 0 0 0 0 0 0 -8.9535 -3.5284 -0.0502 H 0 0 0 0 0 0 -6.8652 -2.2706 -0.4442 H 0 0 0 0 0 0 -4.8655 -4.6495 2.5531 H 0 0 0 0 0 0 -6.9581 -5.9015 2.9562 H 0 0 0 0 0 0 -2.9768 -2.0461 1.9957 H 0 0 0 0 0 0 -4.5083 -2.0884 2.8122 H 0 0 0 0 0 0 -2.5317 -0.2978 0.5658 H 0 0 0 0 0 0 -5.4267 1.8164 0.1887 H 0 0 0 0 0 0 -5.3600 4.1568 -0.5646 H 0 0 0 0 0 0 -3.1837 5.3421 -0.7859 H 0 0 0 0 0 0 -1.0797 4.1777 -0.2392 H 0 0 0 0 0 0 -0.1033 3.3643 1.5130 H 0 0 0 0 0 0 2.1844 1.2216 -0.1453 H 0 0 0 0 0 0 2.6523 2.8948 0.1514 H 0 0 0 0 0 0 3.4767 1.5839 0.9885 H 0 0 0 0 0 0 1.6454 4.7525 1.7469 H 0 0 0 0 0 0 2.4338 6.2545 3.5549 H 0 0 0 0 0 0 3.2328 5.3027 5.7100 H 0 0 0 0 0 0 3.2409 2.8387 6.0542 H 0 0 0 0 0 0 2.4475 1.3269 4.2567 H 0 0 0 0 0 0 -2.0785 -4.9100 -0.3413 H 0 0 0 0 0 0 -2.2177 -7.2657 -1.1772 H 0 0 0 0 0 0 -4.0941 -7.9406 -2.6694 H 0 0 0 0 0 0 -5.8262 -6.2770 -3.3296 H 0 0 0 0 0 0 -5.6773 -3.9256 -2.4890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 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 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00664464 > 22_S_21_25_24_23 > -13.1484 > 5.82036e-05 > 1 > 22_S_21_25_24_23 $$$$ ZINC00670940 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.0578 0.2736 4.3035 C 0 0 0 0 0 0 0.5973 1.5510 4.7208 O 0 0 0 0 0 0 -0.1904 2.2630 3.8418 C 0 0 0 0 0 0 -0.2065 2.0216 2.4495 C 0 0 0 0 0 0 -1.0571 2.7468 1.5878 C 0 0 0 0 0 0 -1.8855 3.7624 2.1230 C 0 0 0 0 0 0 -1.8493 4.0208 3.5160 C 0 0 0 0 0 0 -1.0085 3.2779 4.3791 C 0 0 0 0 0 0 -0.9352 3.4880 5.7414 O 0 0 0 0 0 0 -1.9291 4.2942 6.3545 C 0 0 0 0 0 0 -2.6843 4.4680 1.2444 O 0 0 0 0 0 0 -3.6198 5.3987 1.7704 C 0 0 0 0 0 0 -1.0634 2.4780 0.0794 C 0 0 1 0 0 0 -2.0526 2.7236 -0.3093 H 0 0 0 0 0 0 -0.1206 3.3547 -0.6060 N 0 0 0 0 0 0 1.1691 3.0008 -0.7542 C 0 0 0 0 0 0 2.1737 3.9816 -0.8742 C 0 0 0 0 0 0 3.5213 3.5928 -1.0060 C 0 0 0 0 0 0 3.8656 2.2268 -1.0226 C 0 0 0 0 0 0 2.8606 1.2454 -0.9107 C 0 0 0 0 0 0 1.5088 1.6279 -0.7736 C 0 0 0 0 0 0 0.4182 0.5967 -0.6939 C 0 0 0 0 0 0 0.6250 -0.5851 -0.9865 O 0 0 0 0 0 0 -0.7884 1.0833 -0.3250 N 0 0 0 0 0 0 -1.8913 0.1991 -0.3489 N 0 0 0 0 0 0 -2.1897 -0.5947 0.6886 C 0 0 0 0 0 0 -1.5549 -0.6093 1.7422 O 0 0 0 0 0 0 -3.3905 -1.4708 0.4766 C 0 0 0 0 0 0 -3.4585 -2.2849 -0.6775 C 0 0 0 0 0 0 -4.5615 -3.1317 -0.8918 C 0 0 0 0 0 0 -5.6053 -3.1708 0.0490 C 0 0 0 0 0 0 -5.5451 -2.3679 1.2035 C 0 0 0 0 0 0 -4.4372 -1.5146 1.4333 C 0 0 0 0 0 0 -4.3548 -0.6913 2.5351 O 0 0 0 0 0 0 -5.0483 -1.0738 3.7146 C 0 0 0 0 0 0 -4.5433 -0.3177 4.9297 C 0 0 0 0 0 0 -5.4203 -0.0109 5.9918 C 0 0 0 0 0 0 -4.9425 0.6623 7.1340 C 0 0 0 0 0 0 -3.5839 1.0230 7.2225 C 0 0 0 0 0 0 -2.7041 0.7107 6.1686 C 0 0 0 0 0 0 -3.1823 0.0441 5.0245 C 0 0 0 0 0 0 1.4821 -0.2519 5.1586 H 0 0 0 0 0 0 0.2444 -0.3393 3.9113 H 0 0 0 0 0 0 1.8406 0.3596 3.5492 H 0 0 0 0 0 0 0.4295 1.2609 2.0295 H 0 0 0 0 0 0 -2.4648 4.7999 3.9305 H 0 0 0 0 0 0 -2.9339 3.9420 6.1160 H 0 0 0 0 0 0 -1.8122 4.2444 7.4369 H 0 0 0 0 0 0 -1.8301 5.3395 6.0600 H 0 0 0 0 0 0 -4.3068 4.9228 2.4717 H 0 0 0 0 0 0 -3.1180 6.2330 2.2623 H 0 0 0 0 0 0 -4.2151 5.8092 0.9550 H 0 0 0 0 0 0 -0.3027 4.3390 -0.4691 H 0 0 0 0 0 0 1.9224 5.0320 -0.8587 H 0 0 0 0 0 0 4.2923 4.3443 -1.0935 H 0 0 0 0 0 0 4.8997 1.9302 -1.1257 H 0 0 0 0 0 0 3.1241 0.1971 -0.9346 H 0 0 0 0 0 0 -2.3584 0.1862 -1.2395 H 0 0 0 0 0 0 -2.6496 -2.2787 -1.3948 H 0 0 0 0 0 0 -4.6029 -3.7561 -1.7731 H 0 0 0 0 0 0 -6.4542 -3.8190 -0.1131 H 0 0 0 0 0 0 -6.3685 -2.4134 1.8997 H 0 0 0 0 0 0 -6.1144 -0.8803 3.5890 H 0 0 0 0 0 0 -4.9185 -2.1401 3.9074 H 0 0 0 0 0 0 -6.4612 -0.2933 5.9342 H 0 0 0 0 0 0 -5.6167 0.8969 7.9447 H 0 0 0 0 0 0 -3.2123 1.5358 8.0977 H 0 0 0 0 0 0 -1.6600 0.9843 6.2322 H 0 0 0 0 0 0 -2.4991 -0.1903 4.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 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 26 1 0 0 0 25 58 1 0 0 0 26 27 2 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 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC00670940 > 13_S_24_15_5_14 > 10.8031 > 8.88615e-05 > 1 > 13_S_24_15_5_14 $$$$ ZINC00672782 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1630 22.8328 -2.0542 C 0 0 0 0 0 0 -0.8644 21.3326 -2.0428 C 0 0 0 0 0 0 0.4570 21.1443 -1.5585 O 0 0 0 0 0 0 0.9399 19.8581 -1.4555 C 0 0 0 0 0 0 2.2497 19.7066 -0.9622 C 0 0 0 0 0 0 2.8293 18.4314 -0.8213 C 0 0 0 0 0 0 2.0967 17.2729 -1.1710 C 0 0 0 0 0 0 0.7876 17.4215 -1.6739 C 0 0 0 0 0 0 0.2103 18.6985 -1.8134 C 0 0 0 0 0 0 2.6076 15.9500 -1.0747 N 0 0 0 0 0 0 3.6923 15.4809 -0.4330 C 0 0 0 0 0 0 4.4676 16.1706 0.2237 O 0 0 0 0 0 0 3.9489 13.9771 -0.5381 C 0 0 0 0 0 0 2.6235 13.0282 -1.3658 S 0 0 0 0 0 0 3.2755 11.4015 -1.1579 C 0 0 0 0 0 0 4.5189 11.1352 -0.7505 N 0 0 0 0 0 0 4.6173 9.7633 -0.7264 N 0 0 0 0 0 0 3.4240 9.3154 -1.1231 C 0 0 0 0 0 0 2.5449 10.2984 -1.4176 N 0 0 0 0 0 0 1.1685 10.2043 -1.8831 C 0 0 0 0 0 0 0.1718 10.3044 -0.7458 C 0 0 0 0 0 0 -0.7464 11.2751 -0.6256 C 0 0 0 0 0 0 3.0952 7.8591 -1.2449 C 0 0 0 0 0 0 1.9637 7.6074 -0.4205 O 0 0 0 0 0 0 1.4244 6.3408 -0.4232 C 0 0 0 0 0 0 1.9713 5.2413 -1.1313 C 0 0 0 0 0 0 1.3480 3.9792 -1.0799 C 0 0 0 0 0 0 0.1744 3.7969 -0.3226 C 0 0 0 0 0 0 -0.4526 2.5348 -0.2692 C 0 0 0 0 0 0 -1.6252 2.3610 0.4919 C 0 0 0 0 0 0 -2.1735 3.4472 1.2013 C 0 0 0 0 0 0 -1.5506 4.7097 1.1511 C 0 0 0 0 0 0 -0.3767 4.8889 0.3902 C 0 0 0 0 0 0 0.2520 6.1492 0.3352 C 0 0 0 0 0 0 -2.1709 23.0285 -2.4201 H 0 0 0 0 0 0 -1.0815 23.2534 -1.0518 H 0 0 0 0 0 0 -0.4622 23.3644 -2.6981 H 0 0 0 0 0 0 -0.9605 20.9319 -3.0531 H 0 0 0 0 0 0 -1.5824 20.8206 -1.4002 H 0 0 0 0 0 0 2.8195 20.5826 -0.6892 H 0 0 0 0 0 0 3.8403 18.3732 -0.4480 H 0 0 0 0 0 0 0.2084 16.5542 -1.9545 H 0 0 0 0 0 0 -0.7954 18.7611 -2.1986 H 0 0 0 0 0 0 2.0628 15.2246 -1.5177 H 0 0 0 0 0 0 4.0911 13.5864 0.4703 H 0 0 0 0 0 0 4.8878 13.8284 -1.0726 H 0 0 0 0 0 0 0.9895 10.9896 -2.6185 H 0 0 0 0 0 0 1.0227 9.2571 -2.4022 H 0 0 0 0 0 0 0.2240 9.5305 0.0077 H 0 0 0 0 0 0 -0.8289 12.0670 -1.3560 H 0 0 0 0 0 0 -1.4306 11.2919 0.2105 H 0 0 0 0 0 0 3.9510 7.2659 -0.9183 H 0 0 0 0 0 0 2.8877 7.6288 -2.2907 H 0 0 0 0 0 0 2.8709 5.3334 -1.7199 H 0 0 0 0 0 0 1.7772 3.1505 -1.6240 H 0 0 0 0 0 0 -0.0385 1.6958 -0.8092 H 0 0 0 0 0 0 -2.1037 1.3932 0.5321 H 0 0 0 0 0 0 -3.0723 3.3121 1.7855 H 0 0 0 0 0 0 -1.9777 5.5368 1.6994 H 0 0 0 0 0 0 -0.1656 6.9832 0.8797 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 18 23 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 22 2 0 0 0 21 49 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 34 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 M END > ZINC00672782 > 3.25506 > 0.000122763 > 1 $$$$ ZINC00694928 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.3947 1.9935 -2.5401 C 0 0 0 0 0 0 3.2999 1.4564 -1.2298 O 0 0 0 0 0 0 2.3627 0.4734 -0.9883 C 0 0 0 0 0 0 1.5342 -0.0872 -1.9882 C 0 0 0 0 0 0 0.6090 -1.0955 -1.6627 C 0 0 0 0 0 0 0.4760 -1.5609 -0.3373 C 0 0 0 0 0 0 1.3078 -1.0056 0.6730 C 0 0 0 0 0 0 2.2497 -0.0012 0.3367 C 0 0 0 0 0 0 3.0672 0.5361 1.2984 O 0 0 0 0 0 0 4.1638 -0.2970 1.6360 C 0 0 0 0 0 0 1.2504 -1.4618 1.9671 O 0 0 0 0 0 0 0.5815 -0.5818 2.8583 C 0 0 0 0 0 0 -0.5364 -2.6071 -0.0901 C 0 0 0 0 0 0 -1.0694 -2.8148 1.0603 N 0 0 0 0 0 0 -1.9843 -3.8079 1.1563 N 0 0 0 0 0 0 -2.6593 -4.1123 2.2754 C 0 0 0 0 0 0 -2.5322 -3.4957 3.3316 O 0 0 0 0 0 0 -3.6408 -5.2820 2.2010 C 0 0 0 0 0 0 -3.5431 -6.2681 0.6651 S 0 0 0 0 0 0 -4.7587 -7.4913 1.0438 C 0 0 0 0 0 0 -5.5831 -7.4572 2.0930 N 0 0 0 0 0 0 -6.3859 -8.5845 1.9863 N 0 0 0 0 0 0 -5.9921 -9.2381 0.8841 C 0 0 0 0 0 0 -4.9849 -8.5739 0.2837 N 0 0 0 0 0 0 -4.3302 -8.9137 -0.9208 C 0 0 0 0 0 0 -5.0432 -8.9031 -2.1390 C 0 0 0 0 0 0 -4.3948 -9.2563 -3.3382 C 0 0 0 0 0 0 -3.0340 -9.6198 -3.3238 C 0 0 0 0 0 0 -2.3203 -9.6310 -2.1095 C 0 0 0 0 0 0 -2.9665 -9.2797 -0.9086 C 0 0 0 0 0 0 -6.6176 -10.4836 0.4363 C 0 0 0 0 0 0 -5.8414 -11.5662 -0.0360 C 0 0 0 0 0 0 -6.4642 -12.7518 -0.4732 C 0 0 0 0 0 0 -7.8671 -12.8657 -0.4366 C 0 0 0 0 0 0 -8.6469 -11.7948 0.0404 C 0 0 0 0 0 0 -8.0234 -10.6091 0.4762 C 0 0 0 0 0 0 3.6954 1.2330 -3.2617 H 0 0 0 0 0 0 2.4524 2.4427 -2.8567 H 0 0 0 0 0 0 4.1529 2.7765 -2.5525 H 0 0 0 0 0 0 1.5903 0.2380 -3.0153 H 0 0 0 0 0 0 -0.0134 -1.5028 -2.4464 H 0 0 0 0 0 0 4.8055 0.2186 2.3501 H 0 0 0 0 0 0 3.8368 -1.2303 2.0953 H 0 0 0 0 0 0 4.7637 -0.5325 0.7557 H 0 0 0 0 0 0 1.1534 0.3302 3.0302 H 0 0 0 0 0 0 -0.4055 -0.3091 2.4818 H 0 0 0 0 0 0 0.4436 -1.0767 3.8195 H 0 0 0 0 0 0 -0.8492 -3.2083 -0.9452 H 0 0 0 0 0 0 -2.1480 -4.3646 0.3299 H 0 0 0 0 0 0 -3.4583 -5.9332 3.0566 H 0 0 0 0 0 0 -4.6500 -4.8844 2.3124 H 0 0 0 0 0 0 -6.0888 -8.6294 -2.1574 H 0 0 0 0 0 0 -4.9426 -9.2500 -4.2696 H 0 0 0 0 0 0 -2.5376 -9.8909 -4.2450 H 0 0 0 0 0 0 -1.2763 -9.9100 -2.0990 H 0 0 0 0 0 0 -2.4128 -9.2918 0.0197 H 0 0 0 0 0 0 -4.7641 -11.4947 -0.0601 H 0 0 0 0 0 0 -5.8648 -13.5757 -0.8333 H 0 0 0 0 0 0 -8.3450 -13.7762 -0.7691 H 0 0 0 0 0 0 -9.7234 -11.8827 0.0756 H 0 0 0 0 0 0 -8.6247 -9.7902 0.8460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 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 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 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 23 31 1 0 0 0 24 25 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 29 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00694928 > 52.8426 > 0.000113663 > 1 $$$$ ZINC00695436 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.5379 -1.5146 4.2817 C 0 0 0 0 0 0 -0.4024 -0.2029 3.7574 O 0 0 0 0 0 0 0.1238 -0.0565 2.4913 C 0 0 0 0 0 0 0.7302 -1.1150 1.7719 C 0 0 0 0 0 0 1.2408 -0.8978 0.4802 C 0 0 0 0 0 0 1.1363 0.3722 -0.1263 C 0 0 0 0 0 0 0.5597 1.4335 0.5998 C 0 0 0 0 0 0 0.0495 1.2292 1.9069 C 0 0 0 0 0 0 -0.5385 2.2243 2.6605 O 0 0 0 0 0 0 -0.6384 3.5280 2.1079 C 0 0 0 0 0 0 1.6308 0.6223 -1.4960 C 0 0 0 0 0 0 1.4047 -0.1158 -2.5298 N 0 0 0 0 0 0 0.5587 -1.1714 -2.4206 N 0 0 0 0 0 0 0.3508 -2.1078 -3.3572 C 0 0 0 0 0 0 0.8507 -2.0711 -4.4793 O 0 0 0 0 0 0 -0.5594 -3.2716 -2.9632 C 0 0 0 0 0 0 -0.7620 -3.4706 -1.1578 S 0 0 0 0 0 0 -1.6152 -5.0112 -1.1360 C 0 0 0 0 0 0 -2.2520 -5.5558 -2.1788 N 0 0 0 0 0 0 -2.8063 -6.7446 -1.7161 N 0 0 0 0 0 0 -2.4525 -6.8366 -0.4308 C 0 0 0 0 0 0 -1.7224 -5.7800 -0.0414 N 0 0 0 0 0 0 -1.1946 -5.5272 1.2455 C 0 0 0 0 0 0 0.2027 -5.4670 1.4404 C 0 0 0 0 0 0 0.7276 -5.2286 2.7255 C 0 0 0 0 0 0 -0.1409 -5.0566 3.8208 C 0 0 0 0 0 0 -1.5352 -5.1171 3.6302 C 0 0 0 0 0 0 -2.0621 -5.3492 2.3449 C 0 0 0 0 0 0 -2.8646 -7.9515 0.4760 C 0 0 0 0 0 0 -4.2245 -7.7744 0.9598 N 0 0 0 0 0 0 -4.8477 -8.4561 1.9372 C 0 0 0 0 0 0 -4.1700 -9.4029 2.7380 C 0 0 0 0 0 0 -4.8575 -10.0941 3.7549 C 0 0 0 0 0 0 -6.2247 -9.8449 3.9792 C 0 0 0 0 0 0 -6.9040 -8.9028 3.1839 C 0 0 0 0 0 0 -6.2173 -8.2114 2.1669 C 0 0 0 0 0 0 0.4343 -1.9764 4.4579 H 0 0 0 0 0 0 -1.0579 -1.4679 5.2383 H 0 0 0 0 0 0 -1.1264 -2.1490 3.6175 H 0 0 0 0 0 0 0.8185 -2.1056 2.1909 H 0 0 0 0 0 0 1.7119 -1.7173 -0.0447 H 0 0 0 0 0 0 0.5015 2.4016 0.1267 H 0 0 0 0 0 0 -1.2458 3.5319 1.2019 H 0 0 0 0 0 0 -1.1209 4.1869 2.8297 H 0 0 0 0 0 0 0.3453 3.9451 1.8883 H 0 0 0 0 0 0 2.2312 1.5208 -1.6433 H 0 0 0 0 0 0 0.1073 -1.2902 -1.5236 H 0 0 0 0 0 0 -1.5355 -3.1282 -3.4272 H 0 0 0 0 0 0 -0.1384 -4.1875 -3.3796 H 0 0 0 0 0 0 0.8757 -5.6045 0.6058 H 0 0 0 0 0 0 1.7974 -5.1845 2.8719 H 0 0 0 0 0 0 0.2621 -4.8809 4.8084 H 0 0 0 0 0 0 -2.2033 -4.9887 4.4699 H 0 0 0 0 0 0 -3.1336 -5.4006 2.2083 H 0 0 0 0 0 0 -2.7998 -8.8899 -0.0766 H 0 0 0 0 0 0 -2.1644 -8.0228 1.3084 H 0 0 0 0 0 0 -4.8010 -7.2219 0.3379 H 0 0 0 0 0 0 -3.1229 -9.6156 2.5877 H 0 0 0 0 0 0 -4.3340 -10.8175 4.3627 H 0 0 0 0 0 0 -6.7518 -10.3763 4.7589 H 0 0 0 0 0 0 -7.9534 -8.7097 3.3524 H 0 0 0 0 0 0 -6.7553 -7.4919 1.5672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 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 48 1 0 0 0 16 49 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 21 29 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695436 > 22.9018 > 9.9297e-05 > 1 $$$$ ZINC00695438 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 18.1321 -9.8772 -1.1728 C 0 0 0 0 0 0 16.7674 -10.0876 -1.5020 O 0 0 0 0 0 0 15.8876 -9.0337 -1.3666 C 0 0 0 0 0 0 16.2707 -7.7463 -0.9170 C 0 0 0 0 0 0 15.3200 -6.7162 -0.8025 C 0 0 0 0 0 0 13.9688 -6.9513 -1.1345 C 0 0 0 0 0 0 13.5857 -8.2328 -1.5822 C 0 0 0 0 0 0 14.5357 -9.2785 -1.7013 C 0 0 0 0 0 0 14.2202 -10.5508 -2.1332 O 0 0 0 0 0 0 12.8734 -10.8409 -2.4736 C 0 0 0 0 0 0 12.9525 -5.8927 -1.0249 C 0 0 0 0 0 0 13.2410 -4.7072 -0.6217 N 0 0 0 0 0 0 12.2286 -3.8098 -0.5593 N 0 0 0 0 0 0 12.3655 -2.5336 -0.1679 C 0 0 0 0 0 0 13.4389 -2.0451 0.1796 O 0 0 0 0 0 0 11.1047 -1.6691 -0.1561 C 0 0 0 0 0 0 9.6493 -2.4284 -0.9594 S 0 0 0 0 0 0 8.4911 -1.1160 -0.7320 C 0 0 0 0 0 0 8.7215 0.0074 -0.0418 N 0 0 0 0 0 0 7.5432 0.7441 -0.0905 N 0 0 0 0 0 0 6.6900 0.0185 -0.8186 C 0 0 0 0 0 0 7.2425 -1.1351 -1.2241 N 0 0 0 0 0 0 6.6297 -2.1562 -1.9837 C 0 0 0 0 0 0 5.5324 -2.8690 -1.4539 C 0 0 0 0 0 0 4.9115 -3.8772 -2.2163 C 0 0 0 0 0 0 5.3853 -4.1768 -3.5085 C 0 0 0 0 0 0 6.4792 -3.4662 -4.0401 C 0 0 0 0 0 0 7.1001 -2.4556 -3.2805 C 0 0 0 0 0 0 5.2761 0.4160 -1.0986 C 0 0 0 0 0 0 4.4125 0.1631 0.0438 N 0 0 0 0 0 0 3.0693 0.2109 0.0887 C 0 0 0 0 0 0 2.4272 0.0629 1.3353 C 0 0 0 0 0 0 1.0220 0.1041 1.4226 C 0 0 0 0 0 0 0.2483 0.2938 0.2619 C 0 0 0 0 0 0 0.8832 0.4423 -0.9858 C 0 0 0 0 0 0 2.2885 0.4012 -1.0737 C 0 0 0 0 0 0 18.5814 -9.1104 -1.8051 H 0 0 0 0 0 0 18.2515 -9.5999 -0.1246 H 0 0 0 0 0 0 18.6862 -10.8019 -1.3334 H 0 0 0 0 0 0 17.2915 -7.5195 -0.6520 H 0 0 0 0 0 0 15.6377 -5.7419 -0.4569 H 0 0 0 0 0 0 12.5499 -8.3988 -1.8326 H 0 0 0 0 0 0 12.5292 -10.2214 -3.3027 H 0 0 0 0 0 0 12.8002 -11.8817 -2.7886 H 0 0 0 0 0 0 12.2085 -10.7083 -1.6192 H 0 0 0 0 0 0 11.9263 -6.1429 -1.2998 H 0 0 0 0 0 0 11.3118 -4.1289 -0.8388 H 0 0 0 0 0 0 11.3343 -0.7242 -0.6500 H 0 0 0 0 0 0 10.8647 -1.4364 0.8818 H 0 0 0 0 0 0 5.1588 -2.6398 -0.4654 H 0 0 0 0 0 0 4.0697 -4.4187 -1.8091 H 0 0 0 0 0 0 4.9078 -4.9508 -4.0927 H 0 0 0 0 0 0 6.8415 -3.6954 -5.0320 H 0 0 0 0 0 0 7.9378 -1.9133 -3.6956 H 0 0 0 0 0 0 4.9146 -0.1132 -1.9803 H 0 0 0 0 0 0 5.2558 1.4807 -1.3350 H 0 0 0 0 0 0 4.9078 0.1652 0.9264 H 0 0 0 0 0 0 3.0040 -0.0838 2.2368 H 0 0 0 0 0 0 0.5384 -0.0093 2.3818 H 0 0 0 0 0 0 -0.8299 0.3264 0.3288 H 0 0 0 0 0 0 0.2922 0.5892 -1.8779 H 0 0 0 0 0 0 2.7478 0.5194 -2.0430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 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 48 1 0 0 0 16 49 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 21 29 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00695438 > 20.3738 > 8.15432e-05 > 1 $$$$ ZINC00695527 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.4679 -12.9513 1.2302 C 0 0 0 0 0 0 2.8916 -11.6216 0.9683 O 0 0 0 0 0 0 4.2341 -11.3972 0.7522 C 0 0 0 0 0 0 5.2247 -12.4089 0.7707 C 0 0 0 0 0 0 6.5740 -12.0828 0.5382 C 0 0 0 0 0 0 6.9511 -10.7505 0.2856 C 0 0 0 0 0 0 5.9738 -9.7257 0.2634 C 0 0 0 0 0 0 4.6269 -10.0680 0.4979 C 0 0 0 0 0 0 6.2471 -8.3961 0.0255 O 0 0 0 0 0 0 7.5979 -8.0154 -0.2157 C 0 0 0 0 0 0 7.7595 -6.5227 -0.4621 C 0 0 0 0 0 0 6.6377 -5.6654 -0.4155 C 0 0 0 0 0 0 6.7757 -4.2811 -0.6419 C 0 0 0 0 0 0 8.0579 -3.7580 -0.9171 C 0 0 0 0 0 0 9.1806 -4.6057 -0.9642 C 0 0 0 0 0 0 9.0437 -5.9978 -0.7369 C 0 0 0 0 0 0 10.1004 -6.8844 -0.7676 O 0 0 0 0 0 0 11.3993 -6.3781 -1.0398 C 0 0 0 0 0 0 5.5835 -3.4208 -0.5854 C 0 0 0 0 0 0 5.6449 -2.1531 -0.7879 N 0 0 0 0 0 0 4.4870 -1.4538 -0.7123 N 0 0 0 0 0 0 4.3940 -0.1266 -0.8850 C 0 0 0 0 0 0 5.3612 0.6121 -1.0677 O 0 0 0 0 0 0 3.0091 0.4402 -0.7462 C 0 0 0 0 0 0 1.8727 -0.2821 -1.1820 C 0 0 0 0 0 0 0.5845 0.2729 -1.0523 C 0 0 0 0 0 0 0.4214 1.5559 -0.4974 C 0 0 0 0 0 0 1.5473 2.2934 -0.0783 C 0 0 0 0 0 0 2.8364 1.7349 -0.2094 C 0 0 0 0 0 0 1.3693 3.6802 0.5159 C 0 0 0 0 0 0 0.8972 3.6107 1.8884 N 0 0 0 0 0 0 1.3347 2.7834 2.9064 C 0 0 0 0 0 0 0.5941 3.1244 3.9970 C 0 0 0 0 0 0 -0.2664 4.1735 3.5866 C 0 0 0 0 0 0 -0.0703 4.4680 2.3063 N 0 0 0 0 0 0 0.6732 2.5260 5.3303 N 0 3 0 0 0 0 -0.0737 2.9635 6.1977 O 0 0 0 0 0 0 1.4832 1.6206 5.4981 O 0 5 0 0 0 0 1.3883 -12.9618 1.3795 H 0 0 0 0 0 0 2.6911 -13.6131 0.3924 H 0 0 0 0 0 0 2.9296 -13.3455 2.1365 H 0 0 0 0 0 0 4.9762 -13.4418 0.9605 H 0 0 0 0 0 0 7.3247 -12.8593 0.5537 H 0 0 0 0 0 0 7.9959 -10.5424 0.1124 H 0 0 0 0 0 0 3.8758 -9.2925 0.4828 H 0 0 0 0 0 0 7.9803 -8.5452 -1.0897 H 0 0 0 0 0 0 8.2172 -8.2841 0.6417 H 0 0 0 0 0 0 5.6614 -6.0763 -0.2036 H 0 0 0 0 0 0 8.1897 -2.6994 -1.0940 H 0 0 0 0 0 0 10.1383 -4.1571 -1.1778 H 0 0 0 0 0 0 11.4484 -5.9145 -2.0260 H 0 0 0 0 0 0 11.7132 -5.6569 -0.2839 H 0 0 0 0 0 0 12.1152 -7.1999 -1.0271 H 0 0 0 0 0 0 4.6265 -3.8960 -0.3625 H 0 0 0 0 0 0 3.6538 -1.9797 -0.5038 H 0 0 0 0 0 0 1.9769 -1.2583 -1.6328 H 0 0 0 0 0 0 -0.2806 -0.2821 -1.3862 H 0 0 0 0 0 0 -0.5695 1.9777 -0.3993 H 0 0 0 0 0 0 3.7063 2.2975 0.1025 H 0 0 0 0 0 0 2.3105 4.2308 0.4987 H 0 0 0 0 0 0 0.6568 4.2460 -0.0868 H 0 0 0 0 0 0 2.1067 2.0399 2.7725 H 0 0 0 0 0 0 -1.0037 4.7165 4.1604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 19 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 1 0 0 0 17 18 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 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 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 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC00695527 > 35.114 > 0.000145284 > 1 $$$$ ZINC00695768 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0425 -4.4681 -3.2930 C 0 0 0 0 0 0 0.9181 -3.9587 -2.3789 O 0 0 0 0 0 0 0.5840 -2.8487 -1.6351 C 0 0 0 0 0 0 -0.6712 -2.1940 -1.6991 C 0 0 0 0 0 0 -0.9292 -1.0709 -0.8904 C 0 0 0 0 0 0 0.0588 -0.5919 -0.0107 C 0 0 0 0 0 0 1.3122 -1.2382 0.0695 C 0 0 0 0 0 0 1.5663 -2.3549 -0.7532 C 0 0 0 0 0 0 2.3626 -0.7624 0.9897 C 0 0 0 0 0 0 2.2156 -0.5697 2.2564 N 0 0 0 0 0 0 1.0408 -0.9130 2.8414 N 0 0 0 0 0 0 0.7495 -0.7926 4.1442 C 0 0 0 0 0 0 1.5126 -0.2973 4.9704 O 0 0 0 0 0 0 -0.6069 -1.3407 4.5865 C 0 0 0 0 0 0 -1.8173 -1.5095 3.2249 S 0 0 0 0 0 0 -2.6465 -2.9632 3.7716 C 0 0 0 0 0 0 -2.8572 -3.2709 5.0527 N 0 0 0 0 0 0 -3.5124 -4.4814 5.0378 N 0 0 0 0 0 0 -3.6531 -4.7917 3.7487 C 0 0 0 0 0 0 -3.1246 -3.8787 2.9061 N 0 0 0 0 0 0 -3.0739 -3.8755 1.4502 C 0 0 0 0 0 0 -1.7162 -4.2866 0.9148 C 0 0 0 0 0 0 -1.4917 -5.3810 0.1729 C 0 0 0 0 0 0 -4.3089 -6.0507 3.2752 C 0 0 0 0 0 0 -3.3724 -6.9724 2.6499 N 0 0 0 0 0 0 -3.6342 -8.1271 2.0031 C 0 0 0 0 0 0 -4.9687 -8.5627 1.8382 C 0 0 0 0 0 0 -5.2545 -9.7587 1.1557 C 0 0 0 0 0 0 -4.2094 -10.5357 0.6273 C 0 0 0 0 0 0 -2.8726 -10.1196 0.7831 C 0 0 0 0 0 0 -2.5740 -8.9140 1.4741 C 0 0 0 0 0 0 -1.2164 -8.5307 1.6137 C 0 0 0 0 0 0 -0.1846 -9.3240 1.0759 C 0 0 0 0 0 0 -0.4931 -10.5137 0.3926 C 0 0 0 0 0 0 -1.8348 -10.9109 0.2474 C 0 0 0 0 0 0 -0.9492 -4.7929 -2.7810 H 0 0 0 0 0 0 -0.3011 -3.7289 -4.0525 H 0 0 0 0 0 0 0.3736 -5.3352 -3.8058 H 0 0 0 0 0 0 -1.4543 -2.5357 -2.3588 H 0 0 0 0 0 0 -1.8869 -0.5736 -0.9469 H 0 0 0 0 0 0 -0.1458 0.2780 0.5991 H 0 0 0 0 0 0 2.5230 -2.8552 -0.7028 H 0 0 0 0 0 0 3.3466 -0.5729 0.5593 H 0 0 0 0 0 0 0.3387 -1.3063 2.2310 H 0 0 0 0 0 0 -0.4120 -2.3125 5.0403 H 0 0 0 0 0 0 -1.0268 -0.7054 5.3665 H 0 0 0 0 0 0 -3.8479 -4.5348 1.0570 H 0 0 0 0 0 0 -3.3109 -2.8732 1.0915 H 0 0 0 0 0 0 -0.8858 -3.6368 1.1533 H 0 0 0 0 0 0 -2.2912 -6.0610 -0.0873 H 0 0 0 0 0 0 -0.4994 -5.6156 -0.1860 H 0 0 0 0 0 0 -4.7790 -6.5421 4.1286 H 0 0 0 0 0 0 -5.1062 -5.7892 2.5791 H 0 0 0 0 0 0 -2.4006 -6.7475 2.8053 H 0 0 0 0 0 0 -5.7944 -7.9911 2.2333 H 0 0 0 0 0 0 -6.2788 -10.0808 1.0385 H 0 0 0 0 0 0 -4.4391 -11.4532 0.1046 H 0 0 0 0 0 0 -0.9430 -7.6254 2.1324 H 0 0 0 0 0 0 0.8458 -9.0195 1.1906 H 0 0 0 0 0 0 0.2990 -11.1233 -0.0179 H 0 0 0 0 0 0 -2.0627 -11.8277 -0.2768 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 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 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 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 2 0 0 0 19 20 1 0 0 0 19 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 2 0 0 0 22 49 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00695768 > 13.1462 > 0.000125166 > 1 $$$$ ZINC00702623 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -1.3756 2.5761 -3.0409 C 0 0 0 0 0 0 0.0435 2.6223 -2.4723 C 0 0 0 0 0 0 -0.0252 2.3546 -1.0789 O 0 0 0 0 0 0 1.1429 2.4191 -0.3479 C 0 0 0 0 0 0 2.4303 2.6173 -0.9036 C 0 0 0 0 0 0 3.5723 2.6846 -0.0757 C 0 0 0 0 0 0 3.4221 2.5544 1.3247 C 0 0 0 0 0 0 2.1479 2.3459 1.8829 C 0 0 0 0 0 0 1.0203 2.2788 1.0469 C 0 0 0 0 0 0 -0.2182 2.0856 1.5744 O 0 0 0 0 0 0 4.9384 2.9413 -0.7131 C 0 0 1 0 0 0 4.9591 2.5603 -1.7360 H 0 0 0 0 0 0 5.3077 4.4003 -0.7215 C 0 0 0 0 0 0 6.4293 4.6072 -0.0246 C 0 0 0 0 0 0 6.9085 3.3498 0.4886 C 0 0 0 0 0 0 7.9067 3.2124 1.1906 O 0 0 0 0 0 0 6.0709 2.3835 0.0388 N 0 0 0 0 0 0 6.1720 0.9164 0.1344 C 0 0 0 0 0 0 7.5022 0.3270 0.5811 C 0 0 0 0 0 0 7.7805 0.1108 1.9443 C 0 0 0 0 0 0 9.0232 -0.4382 2.3000 C 0 0 0 0 0 0 9.9404 -0.7418 1.2799 C 0 0 0 0 0 0 9.6832 -0.5395 -0.0263 N 0 0 0 0 0 0 8.4924 -0.0107 -0.3615 C 0 0 0 0 0 0 7.1103 5.7472 0.1607 O 0 0 0 0 0 0 4.5319 5.3827 -1.5133 C 0 0 0 0 0 0 3.9682 5.0345 -2.5523 O 0 0 0 0 0 0 4.4864 6.8037 -1.0618 C 0 0 0 0 0 0 4.8366 7.7940 -2.0053 C 0 0 0 0 0 0 4.8432 9.1575 -1.6573 C 0 0 0 0 0 0 4.4869 9.5606 -0.3490 C 0 0 0 0 0 0 4.1146 8.5752 0.5847 C 0 0 0 0 0 0 4.0980 7.2043 0.2472 C 0 0 0 0 0 0 3.6215 6.2150 1.3017 C 0 0 0 0 0 0 4.4670 10.8679 0.0851 O 0 0 0 0 0 0 4.8514 11.8894 -0.8269 C 0 0 0 0 0 0 4.7753 13.2729 -0.2057 C 0 0 0 0 0 0 3.8667 13.5410 0.8407 C 0 0 0 0 0 0 3.7880 14.8320 1.3993 C 0 0 0 0 0 0 4.6132 15.8629 0.9099 C 0 0 0 0 0 0 5.5155 15.6027 -0.1397 C 0 0 0 0 0 0 5.5940 14.3115 -0.6979 C 0 0 0 0 0 0 -2.0119 3.3215 -2.5634 H 0 0 0 0 0 0 -1.3726 2.7761 -4.1125 H 0 0 0 0 0 0 -1.8284 1.5970 -2.8838 H 0 0 0 0 0 0 0.4790 3.6068 -2.6523 H 0 0 0 0 0 0 0.6633 1.8769 -2.9729 H 0 0 0 0 0 0 2.5614 2.7357 -1.9689 H 0 0 0 0 0 0 4.2734 2.6183 1.9867 H 0 0 0 0 0 0 2.0307 2.2437 2.9520 H 0 0 0 0 0 0 -0.8445 2.0764 0.8625 H 0 0 0 0 0 0 5.4005 0.5629 0.8191 H 0 0 0 0 0 0 5.9205 0.4865 -0.8362 H 0 0 0 0 0 0 7.0568 0.3642 2.7051 H 0 0 0 0 0 0 9.2760 -0.6153 3.3345 H 0 0 0 0 0 0 10.9061 -1.1619 1.5194 H 0 0 0 0 0 0 8.3217 0.1437 -1.4168 H 0 0 0 0 0 0 7.8752 5.5170 0.6755 H 0 0 0 0 0 0 5.1144 7.5052 -3.0094 H 0 0 0 0 0 0 5.1270 9.8724 -2.4139 H 0 0 0 0 0 0 3.8275 8.8906 1.5773 H 0 0 0 0 0 0 4.4639 5.6911 1.7523 H 0 0 0 0 0 0 3.0854 6.7249 2.1028 H 0 0 0 0 0 0 2.9345 5.4833 0.8754 H 0 0 0 0 0 0 5.8734 11.7132 -1.1665 H 0 0 0 0 0 0 4.1969 11.8791 -1.6998 H 0 0 0 0 0 0 3.2290 12.7543 1.2180 H 0 0 0 0 0 0 3.0934 15.0301 2.2027 H 0 0 0 0 0 0 4.5528 16.8529 1.3386 H 0 0 0 0 0 0 6.1469 16.3939 -0.5172 H 0 0 0 0 0 0 6.2862 14.1197 -1.5048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 25 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 2 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 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702623 > 11_S_17_13_6_12 > 11.6258 > 0.000104947 > 1 > 11_S_17_13_6_12 $$$$ ZINC00702623 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 1.0674 4.6392 -4.5430 C 0 0 0 0 0 0 2.0296 4.2759 -3.4112 C 0 0 0 0 0 0 1.2679 4.0479 -2.2349 O 0 0 0 0 0 0 1.9371 3.7101 -1.0767 C 0 0 0 0 0 0 3.3427 3.5684 -0.9701 C 0 0 0 0 0 0 3.9417 3.2263 0.2628 C 0 0 0 0 0 0 3.1246 3.0224 1.3980 C 0 0 0 0 0 0 1.7284 3.1581 1.2988 C 0 0 0 0 0 0 1.1444 3.4991 0.0670 C 0 0 0 0 0 0 -0.2045 3.6347 -0.0421 O 0 0 0 0 0 0 5.4655 3.1010 0.3460 C 0 0 1 0 0 0 5.7913 2.7845 -0.6474 H 0 0 0 0 0 0 6.2148 4.4182 0.6725 C 0 0 2 0 0 0 7.4691 3.8668 1.3160 C 0 0 0 0 0 0 7.1712 2.4554 1.8179 C 0 0 0 0 0 0 7.8834 1.8040 2.5828 O 0 0 0 0 0 0 6.0017 2.0826 1.2616 N 0 0 0 0 0 0 5.4480 0.7198 1.2544 C 0 0 0 0 0 0 6.4113 -0.3681 0.8005 C 0 0 0 0 0 0 7.1852 -1.0952 1.7263 C 0 0 0 0 0 0 8.0560 -2.0857 1.2432 C 0 0 0 0 0 0 8.1223 -2.3076 -0.1423 C 0 0 0 0 0 0 7.3846 -1.6183 -1.0340 N 0 0 0 0 0 0 6.5479 -0.6752 -0.5665 C 0 0 0 0 0 0 8.5504 4.4569 1.3670 O 0 0 0 0 0 0 5.5395 5.3285 1.7172 C 0 0 0 0 0 0 5.2800 4.8954 2.8429 O 0 0 0 0 0 0 5.2294 6.7234 1.2836 C 0 0 0 0 0 0 4.6691 6.9320 0.0019 C 0 0 0 0 0 0 4.3207 8.2222 -0.4387 C 0 0 0 0 0 0 4.5198 9.3412 0.4027 C 0 0 0 0 0 0 5.0663 9.1345 1.6827 C 0 0 0 0 0 0 5.4179 7.8449 2.1374 C 0 0 0 0 0 0 6.0081 7.7133 3.5349 C 0 0 0 0 0 0 4.2112 10.6390 0.0594 O 0 0 0 0 0 0 3.6132 10.8812 -1.2081 C 0 0 0 0 0 0 3.3351 12.3558 -1.4394 C 0 0 0 0 0 0 2.2907 12.7488 -2.3031 C 0 0 0 0 0 0 2.0397 14.1151 -2.5379 C 0 0 0 0 0 0 2.8361 15.0951 -1.9143 C 0 0 0 0 0 0 3.8849 14.7081 -1.0579 C 0 0 0 0 0 0 4.1356 13.3418 -0.8234 C 0 0 0 0 0 0 0.5000 5.5381 -4.3008 H 0 0 0 0 0 0 1.6079 4.8242 -5.4715 H 0 0 0 0 0 0 0.3563 3.8330 -4.7251 H 0 0 0 0 0 0 2.7367 5.0923 -3.2555 H 0 0 0 0 0 0 2.5919 3.3805 -3.6809 H 0 0 0 0 0 0 3.9778 3.7218 -1.8287 H 0 0 0 0 0 0 3.5590 2.7775 2.3574 H 0 0 0 0 0 0 1.1040 3.0080 2.1678 H 0 0 0 0 0 0 -0.4138 3.8691 -0.9362 H 0 0 0 0 0 0 5.1090 0.4893 2.2656 H 0 0 0 0 0 0 4.5589 0.6635 0.6256 H 0 0 0 0 0 0 7.1203 -0.8928 2.7858 H 0 0 0 0 0 0 8.6702 -2.6595 1.9211 H 0 0 0 0 0 0 8.7856 -3.0585 -0.5457 H 0 0 0 0 0 0 5.9727 -0.1408 -1.3085 H 0 0 0 0 0 0 6.4639 4.9795 -0.2266 H 0 0 0 0 0 0 4.4788 6.1000 -0.6583 H 0 0 0 0 0 0 3.8941 8.3258 -1.4244 H 0 0 0 0 0 0 5.2117 9.9916 2.3244 H 0 0 0 0 0 0 6.9334 7.1362 3.5171 H 0 0 0 0 0 0 6.2396 8.6883 3.9645 H 0 0 0 0 0 0 5.3023 7.2165 4.2016 H 0 0 0 0 0 0 4.2726 10.5377 -2.0064 H 0 0 0 0 0 0 2.6740 10.3305 -1.2823 H 0 0 0 0 0 0 1.6770 12.0028 -2.7867 H 0 0 0 0 0 0 1.2363 14.4119 -3.1964 H 0 0 0 0 0 0 2.6437 16.1432 -2.0934 H 0 0 0 0 0 0 4.4981 15.4584 -0.5800 H 0 0 0 0 0 0 4.9431 13.0505 -0.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 58 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 25 2 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702623 > 11_R_17_6_13_12 > 13_S_14_26_11_58 > 5.82785 > 7.83431e-05 > 1 > 11_R_17_6_13_12 > 13_S_14_26_11_58 $$$$ ZINC00702623 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -0.0945 0.2759 -3.9508 C 0 0 0 0 0 0 0.9883 0.9079 -3.0749 C 0 0 0 0 0 0 0.4547 1.1046 -1.7730 O 0 0 0 0 0 0 1.2752 1.6516 -0.8073 C 0 0 0 0 0 0 2.6052 2.0857 -1.0284 C 0 0 0 0 0 0 3.3650 2.6457 0.0234 C 0 0 0 0 0 0 2.7940 2.7625 1.3101 C 0 0 0 0 0 0 1.4743 2.3310 1.5372 C 0 0 0 0 0 0 0.7253 1.7827 0.4814 C 0 0 0 0 0 0 -0.5528 1.3654 0.6860 O 0 0 0 0 0 0 4.7876 3.1278 -0.2495 C 0 0 1 0 0 0 5.0921 2.8289 -1.2533 H 0 0 0 0 0 0 4.9580 4.6335 -0.1331 C 0 0 0 0 0 0 5.9577 4.8715 0.9009 C 0 0 0 0 0 0 6.4306 3.5105 1.4039 C 0 0 0 0 0 0 7.2640 3.3262 2.2921 O 0 0 0 0 0 0 5.7581 2.5779 0.7013 N 0 0 0 0 0 0 5.9921 1.1293 0.7165 C 0 0 0 0 0 0 7.4333 0.7103 0.4655 C 0 0 0 0 0 0 8.3282 0.4900 1.5307 C 0 0 0 0 0 0 9.6463 0.1071 1.2329 C 0 0 0 0 0 0 10.0188 -0.0359 -0.1140 C 0 0 0 0 0 0 9.1690 0.1724 -1.1382 N 0 0 0 0 0 0 7.9067 0.5337 -0.8484 C 0 0 0 0 0 0 6.3597 5.9684 1.2996 O 0 0 0 0 0 0 4.3523 5.6000 -0.8615 C 0 0 0 0 0 0 4.5928 6.9119 -0.6986 O 0 0 0 0 0 0 3.3726 5.3060 -1.9132 C 0 0 0 0 0 0 2.0024 5.3883 -1.5961 C 0 0 0 0 0 0 1.0232 5.0469 -2.5461 C 0 0 0 0 0 0 1.4050 4.6273 -3.8425 C 0 0 0 0 0 0 2.7741 4.5996 -4.1722 C 0 0 0 0 0 0 3.7618 4.9411 -3.2243 C 0 0 0 0 0 0 5.2250 4.9098 -3.6323 C 0 0 0 0 0 0 0.5211 4.2237 -4.8180 O 0 0 0 0 0 0 -0.8499 4.0819 -4.4646 C 0 0 0 0 0 0 -1.6745 3.4654 -5.5806 C 0 0 0 0 0 0 -1.2253 3.5030 -6.9184 C 0 0 0 0 0 0 -2.0037 2.9323 -7.9445 C 0 0 0 0 0 0 -3.2374 2.3257 -7.6390 C 0 0 0 0 0 0 -3.6938 2.2928 -6.3072 C 0 0 0 0 0 0 -2.9154 2.8640 -5.2814 C 0 0 0 0 0 0 -0.9780 0.9116 -4.0022 H 0 0 0 0 0 0 0.2658 0.1272 -4.9689 H 0 0 0 0 0 0 -0.4011 -0.6933 -3.5575 H 0 0 0 0 0 0 1.2996 1.8574 -3.5095 H 0 0 0 0 0 0 1.8586 0.2511 -3.0353 H 0 0 0 0 0 0 3.0507 2.0176 -2.0089 H 0 0 0 0 0 0 3.3539 3.1884 2.1300 H 0 0 0 0 0 0 1.0323 2.4223 2.5188 H 0 0 0 0 0 0 -0.8834 1.0182 -0.1319 H 0 0 0 0 0 0 5.6769 0.7461 1.6883 H 0 0 0 0 0 0 5.3531 0.6347 -0.0168 H 0 0 0 0 0 0 8.0144 0.6195 2.5566 H 0 0 0 0 0 0 10.3633 -0.0654 2.0218 H 0 0 0 0 0 0 11.0259 -0.3247 -0.3763 H 0 0 0 0 0 0 7.2529 0.6947 -1.6932 H 0 0 0 0 0 0 5.2282 7.0118 0.0023 H 0 0 0 0 0 0 1.6988 5.6860 -0.6030 H 0 0 0 0 0 0 -0.0120 5.1021 -2.2470 H 0 0 0 0 0 0 3.0615 4.3009 -5.1698 H 0 0 0 0 0 0 5.7294 4.0448 -3.2039 H 0 0 0 0 0 0 5.3306 4.8591 -4.7164 H 0 0 0 0 0 0 5.7367 5.8124 -3.2962 H 0 0 0 0 0 0 -0.9434 3.4461 -3.5822 H 0 0 0 0 0 0 -1.2748 5.0577 -4.2250 H 0 0 0 0 0 0 -0.2813 3.9694 -7.1614 H 0 0 0 0 0 0 -1.6540 2.9620 -8.9663 H 0 0 0 0 0 0 -3.8345 1.8889 -8.4265 H 0 0 0 0 0 0 -4.6421 1.8310 -6.0728 H 0 0 0 0 0 0 -3.2723 2.8373 -4.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 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 26 2 0 0 0 14 15 1 0 0 0 14 25 2 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702623 > 11_S_17_13_6_12 > 8.07521 > 7.4372e-05 > 1 > 11_S_17_13_6_12 $$$$ ZINC00702623 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -0.4385 0.2240 -3.5628 C 0 0 0 0 0 0 0.6784 0.8903 -2.7580 C 0 0 0 0 0 0 0.2361 1.0338 -1.4163 O 0 0 0 0 0 0 1.0886 1.6204 -0.5040 C 0 0 0 0 0 0 2.3901 2.0930 -0.8046 C 0 0 0 0 0 0 3.1890 2.6817 0.2010 C 0 0 0 0 0 0 2.6862 2.7958 1.5160 C 0 0 0 0 0 0 1.3950 2.3286 1.8199 C 0 0 0 0 0 0 0.6066 1.7463 0.8127 C 0 0 0 0 0 0 -0.6434 1.2912 1.0948 O 0 0 0 0 0 0 4.5846 3.1918 -0.1416 C 0 0 1 0 0 0 4.8202 2.9750 -1.1852 H 0 0 0 0 0 0 4.7405 4.6858 0.0696 C 0 0 0 0 0 0 5.8517 4.8688 1.0111 C 0 0 0 0 0 0 6.3662 3.4788 1.3782 C 0 0 0 0 0 0 7.2775 3.2369 2.1714 O 0 0 0 0 0 0 5.6263 2.5880 0.6911 N 0 0 0 0 0 0 5.8548 1.1405 0.6124 C 0 0 0 0 0 0 7.2473 0.7371 0.1500 C 0 0 0 0 0 0 8.2846 0.4967 1.0725 C 0 0 0 0 0 0 9.5481 0.1280 0.5823 C 0 0 0 0 0 0 9.7267 0.0178 -0.8067 C 0 0 0 0 0 0 8.7399 0.2442 -1.6952 N 0 0 0 0 0 0 7.5310 0.5933 -1.2213 C 0 0 0 0 0 0 6.3125 5.9218 1.4539 O 0 0 0 0 0 0 4.0241 5.6691 -0.5255 C 0 0 0 0 0 0 3.0150 5.3910 -1.3665 O 0 0 0 0 0 0 4.2001 7.1135 -0.3110 C 0 0 0 0 0 0 4.9270 7.8599 -1.2597 C 0 0 0 0 0 0 5.1015 9.2479 -1.1029 C 0 0 0 0 0 0 4.5355 9.9174 0.0088 C 0 0 0 0 0 0 3.7935 9.1701 0.9439 C 0 0 0 0 0 0 3.6142 7.7788 0.7928 C 0 0 0 0 0 0 2.7974 7.0195 1.8242 C 0 0 0 0 0 0 4.6518 11.2697 0.2452 O 0 0 0 0 0 0 5.4367 12.0473 -0.6504 C 0 0 0 0 0 0 5.4772 13.5129 -0.2553 C 0 0 0 0 0 0 4.4075 14.0935 0.4595 C 0 0 0 0 0 0 4.4428 15.4587 0.8056 C 0 0 0 0 0 0 5.5456 16.2515 0.4333 C 0 0 0 0 0 0 6.6117 15.6790 -0.2871 C 0 0 0 0 0 0 6.5759 14.3137 -0.6330 C 0 0 0 0 0 0 -1.3463 0.8274 -3.5457 H 0 0 0 0 0 0 -0.1444 0.0918 -4.6042 H 0 0 0 0 0 0 -0.6810 -0.7582 -3.1565 H 0 0 0 0 0 0 0.9097 1.8652 -3.1902 H 0 0 0 0 0 0 1.5778 0.2737 -2.7994 H 0 0 0 0 0 0 2.7903 2.0046 -1.8031 H 0 0 0 0 0 0 3.2795 3.2429 2.3010 H 0 0 0 0 0 0 1.0059 2.4156 2.8243 H 0 0 0 0 0 0 -1.0241 0.9372 0.3020 H 0 0 0 0 0 0 5.6755 0.7153 1.6014 H 0 0 0 0 0 0 5.1206 0.6743 -0.0462 H 0 0 0 0 0 0 8.1190 0.5996 2.1354 H 0 0 0 0 0 0 10.3697 -0.0585 1.2578 H 0 0 0 0 0 0 10.6871 -0.2596 -1.2154 H 0 0 0 0 0 0 6.7641 0.7695 -1.9613 H 0 0 0 0 0 0 2.8346 4.4649 -1.3208 H 0 0 0 0 0 0 5.3591 7.3634 -2.1154 H 0 0 0 0 0 0 5.6723 9.7743 -1.8514 H 0 0 0 0 0 0 3.3588 9.6828 1.7892 H 0 0 0 0 0 0 3.4462 6.3809 2.4235 H 0 0 0 0 0 0 2.2795 7.7010 2.4994 H 0 0 0 0 0 0 2.0447 6.3970 1.3395 H 0 0 0 0 0 0 6.4573 11.6613 -0.6744 H 0 0 0 0 0 0 5.0264 11.9859 -1.6594 H 0 0 0 0 0 0 3.5580 13.4899 0.7456 H 0 0 0 0 0 0 3.6231 15.8961 1.3568 H 0 0 0 0 0 0 5.5728 17.2984 0.6995 H 0 0 0 0 0 0 7.4571 16.2872 -0.5746 H 0 0 0 0 0 0 7.3960 13.8814 -1.1876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 51 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 26 2 0 0 0 14 15 1 0 0 0 14 25 2 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 57 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC00702623 > 11_S_17_13_6_12 > 17.0357 > 7.5861e-05 > 1 > 11_S_17_13_6_12 $$$$ ZINC00702651 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 3.6662 -2.9216 -4.5301 C 0 0 0 0 0 0 3.6918 -1.5188 -4.7460 O 0 0 0 0 0 0 3.2581 -0.6921 -3.7309 C 0 0 0 0 0 0 2.7807 -1.1565 -2.4801 C 0 0 0 0 0 0 2.3557 -0.2446 -1.4938 C 0 0 0 0 0 0 2.4021 1.1476 -1.7285 C 0 0 0 0 0 0 2.8674 1.6077 -2.9812 C 0 0 0 0 0 0 3.2932 0.6989 -3.9667 C 0 0 0 0 0 0 3.7368 1.1753 -5.1543 F 0 0 0 0 0 0 1.9387 2.0830 -0.6608 C 0 0 0 0 0 0 1.0641 1.7222 0.1253 O 0 0 0 0 0 0 2.5305 3.4432 -0.5645 C 0 0 0 0 0 0 3.7935 3.8115 -0.8200 C 0 0 0 0 0 0 3.9115 5.2391 -0.6761 C 0 0 0 0 0 0 4.9292 5.9055 -0.8469 O 0 0 0 0 0 0 2.6901 5.7073 -0.3527 N 0 0 0 0 0 0 1.6966 4.6432 -0.1743 C 0 0 2 0 0 0 0.8931 4.7716 -0.9013 H 0 0 0 0 0 0 1.1317 4.5925 1.2446 C 0 0 0 0 0 0 1.9763 4.6966 2.3720 C 0 0 0 0 0 0 1.4394 4.6548 3.6732 C 0 0 0 0 0 0 0.0443 4.5053 3.8696 C 0 0 0 0 0 0 -0.7906 4.3976 2.7407 C 0 0 0 0 0 0 -0.2560 4.4392 1.4392 C 0 0 0 0 0 0 -0.5679 4.4568 5.1027 O 0 0 0 0 0 0 0.2478 4.5207 6.2662 C 0 0 0 0 0 0 -0.5670 4.4540 7.5460 C 0 0 0 0 0 0 -1.9113 4.8843 7.5662 C 0 0 0 0 0 0 -2.6541 4.8368 8.7623 C 0 0 0 0 0 0 -2.0545 4.3645 9.9457 C 0 0 0 0 0 0 -0.7112 3.9417 9.9329 C 0 0 0 0 0 0 0.0312 3.9891 8.7364 C 0 0 0 0 0 0 2.3379 7.1167 -0.1803 C 0 0 0 0 0 0 1.8844 7.7473 -1.5067 C 0 0 0 0 0 0 1.5239 9.2323 -1.3564 C 0 0 0 0 0 0 1.0805 9.7983 -2.6141 N 0 0 0 0 0 0 -0.1816 9.6835 -3.1840 C 0 0 0 0 0 0 -0.1422 10.3763 -4.3726 C 0 0 0 0 0 0 1.1268 10.9202 -4.5506 N 0 0 0 0 0 0 1.7971 10.5389 -3.4717 C 0 0 0 0 0 0 4.8446 3.0514 -1.1608 O 0 0 0 0 0 0 4.0401 -3.4285 -5.4196 H 0 0 0 0 0 0 4.3059 -3.2086 -3.6945 H 0 0 0 0 0 0 2.6515 -3.2791 -4.3497 H 0 0 0 0 0 0 2.7288 -2.2096 -2.2510 H 0 0 0 0 0 0 1.9922 -0.6203 -0.5466 H 0 0 0 0 0 0 2.9035 2.6617 -3.2098 H 0 0 0 0 0 0 3.0436 4.8079 2.2503 H 0 0 0 0 0 0 2.1215 4.7380 4.5050 H 0 0 0 0 0 0 -1.8550 4.2752 2.8785 H 0 0 0 0 0 0 -0.9208 4.3429 0.5933 H 0 0 0 0 0 0 0.9600 3.6938 6.2613 H 0 0 0 0 0 0 0.8116 5.4546 6.2786 H 0 0 0 0 0 0 -2.3762 5.2500 6.6618 H 0 0 0 0 0 0 -3.6839 5.1635 8.7706 H 0 0 0 0 0 0 -2.6245 4.3278 10.8629 H 0 0 0 0 0 0 -0.2502 3.5813 10.8411 H 0 0 0 0 0 0 1.0619 3.6655 8.7345 H 0 0 0 0 0 0 1.5477 7.2090 0.5659 H 0 0 0 0 0 0 3.1965 7.6596 0.2198 H 0 0 0 0 0 0 2.6758 7.6441 -2.2513 H 0 0 0 0 0 0 1.0225 7.2032 -1.8957 H 0 0 0 0 0 0 0.7292 9.3639 -0.6209 H 0 0 0 0 0 0 2.3839 9.8013 -0.9995 H 0 0 0 0 0 0 -0.9858 9.1361 -2.7152 H 0 0 0 0 0 0 -0.9213 10.5245 -5.1071 H 0 0 0 0 0 0 2.8318 10.8022 -3.3044 H 0 0 0 0 0 0 5.5792 3.6458 -1.2633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 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 17 1 0 0 0 16 33 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 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 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 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 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 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 40 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC00702651 > 17_R_16_12_19_18 > 53.8653 > 9.07909e-05 > 1 > 17_R_16_12_19_18 $$$$ ZINC00702651 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.3985 2.3836 -6.1842 C 0 0 0 0 0 0 2.1512 3.3649 -5.4821 O 0 0 0 0 0 0 2.6069 3.0340 -4.2231 C 0 0 0 0 0 0 2.0665 1.9830 -3.4425 C 0 0 0 0 0 0 2.5473 1.7420 -2.1406 C 0 0 0 0 0 0 3.5645 2.5488 -1.5885 C 0 0 0 0 0 0 4.1495 3.5547 -2.3895 C 0 0 0 0 0 0 3.6567 3.8077 -3.6841 C 0 0 0 0 0 0 4.1677 4.8370 -4.4024 F 0 0 0 0 0 0 4.0240 2.2626 -0.1987 C 0 0 0 0 0 0 4.4509 1.1568 0.1182 O 0 0 0 0 0 0 3.7789 3.3083 0.9078 C 0 0 1 0 0 0 4.7410 4.4704 0.7517 C 0 0 0 0 0 0 3.9531 5.6782 0.2587 C 0 0 0 0 0 0 4.4227 6.7211 -0.1961 O 0 0 0 0 0 0 2.6585 5.3233 0.2604 N 0 0 0 0 0 0 2.3932 3.9991 0.8321 C 0 0 2 0 0 0 1.7196 3.4680 0.1573 H 0 0 0 0 0 0 1.7185 4.0361 2.2014 C 0 0 0 0 0 0 1.7411 5.1843 3.0269 C 0 0 0 0 0 0 1.1121 5.1705 4.2871 C 0 0 0 0 0 0 0.4494 4.0065 4.7470 C 0 0 0 0 0 0 0.4353 2.8658 3.9226 C 0 0 0 0 0 0 1.0644 2.8757 2.6639 C 0 0 0 0 0 0 -0.1924 3.9025 5.9605 O 0 0 0 0 0 0 -0.1707 5.0210 6.8397 C 0 0 0 0 0 0 -0.8973 4.7412 8.1431 C 0 0 0 0 0 0 -1.4577 5.8069 8.8792 C 0 0 0 0 0 0 -2.1166 5.5578 10.0993 C 0 0 0 0 0 0 -2.2129 4.2423 10.5924 C 0 0 0 0 0 0 -1.6478 3.1763 9.8663 C 0 0 0 0 0 0 -0.9890 3.4255 8.6462 C 0 0 0 0 0 0 1.5920 6.1051 -0.3699 C 0 0 0 0 0 0 1.6147 5.9041 -1.8959 C 0 0 0 0 0 0 0.7145 6.8666 -2.6849 C 0 0 0 0 0 0 0.8336 6.6406 -4.1325 N 0 0 0 0 0 0 -0.1491 6.2253 -4.9967 C 0 0 0 0 0 0 0.4325 6.1293 -6.2368 C 0 0 0 0 0 0 1.9813 6.8260 -4.8036 C 0 0 0 0 0 0 5.9559 4.4235 0.9413 O 0 0 0 0 0 0 1.2603 2.7044 -7.2166 H 0 0 0 0 0 0 1.9127 1.4212 -6.2064 H 0 0 0 0 0 0 0.4085 2.2521 -5.7459 H 0 0 0 0 0 0 1.2743 1.3506 -3.8149 H 0 0 0 0 0 0 2.1249 0.9323 -1.5588 H 0 0 0 0 0 0 4.9752 4.1496 -2.0260 H 0 0 0 0 0 0 2.2397 6.0914 2.7185 H 0 0 0 0 0 0 1.1542 6.0674 4.8863 H 0 0 0 0 0 0 -0.0635 1.9712 4.2678 H 0 0 0 0 0 0 1.0395 1.9790 2.0613 H 0 0 0 0 0 0 0.8588 5.2896 7.0812 H 0 0 0 0 0 0 -0.6408 5.8784 6.3554 H 0 0 0 0 0 0 -1.3847 6.8197 8.5107 H 0 0 0 0 0 0 -2.5467 6.3759 10.6591 H 0 0 0 0 0 0 -2.7173 4.0509 11.5288 H 0 0 0 0 0 0 -1.7177 2.1670 10.2459 H 0 0 0 0 0 0 -0.5539 2.6031 8.0966 H 0 0 0 0 0 0 0.6235 5.8188 0.0438 H 0 0 0 0 0 0 1.7329 7.1593 -0.1213 H 0 0 0 0 0 0 2.6390 6.0374 -2.2437 H 0 0 0 0 0 0 1.3387 4.8741 -2.1268 H 0 0 0 0 0 0 -0.3306 6.7413 -2.3973 H 0 0 0 0 0 0 0.9833 7.9052 -2.4829 H 0 0 0 0 0 0 -1.1642 6.0221 -4.6764 H 0 0 0 0 0 0 0.0209 5.8259 -7.1921 H 0 0 0 0 0 0 2.9275 7.1391 -4.3888 H 0 0 0 0 0 0 3.9349 2.8353 1.8777 H 0 0 0 0 0 0 1.7442 6.4960 -6.0789 N 0 3 0 0 0 0 2.4490 6.4847 -6.8101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 67 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 2 0 0 0 14 15 2 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 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 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 39 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 68 1 0 0 0 39 66 1 0 0 0 39 68 2 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC00702651 > 12_S_13_10_17_67 > 17_S_16_19_12_18 > 73.3946 > 7.17781e-05 > 1 > 12_S_13_10_17_67 > 17_S_16_19_12_18 $$$$ ZINC00702651 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -0.1476 -1.9799 0.0861 C 0 0 0 0 0 0 0.0247 -1.0143 -0.9408 O 0 0 0 0 0 0 1.1069 -0.1637 -0.8637 C 0 0 0 0 0 0 2.0573 -0.1819 0.1879 C 0 0 0 0 0 0 3.1261 0.7360 0.2010 C 0 0 0 0 0 0 3.2627 1.6901 -0.8268 C 0 0 0 0 0 0 2.3354 1.6908 -1.8881 C 0 0 0 0 0 0 1.2644 0.7796 -1.9019 C 0 0 0 0 0 0 0.3733 0.8291 -2.9208 F 0 0 0 0 0 0 4.3544 2.6709 -0.7821 C 0 0 0 0 0 0 5.5731 2.1097 -0.8566 O 0 0 0 0 0 0 4.1570 4.0108 -0.7504 C 0 0 0 0 0 0 5.2195 5.0126 -0.7840 C 0 0 0 0 0 0 4.5516 6.3858 -0.7913 C 0 0 0 0 0 0 5.1205 7.4787 -0.8411 O 0 0 0 0 0 0 3.2237 6.1762 -0.7736 N 0 0 0 0 0 0 2.8361 4.7646 -0.6905 C 0 0 2 0 0 0 2.2522 4.5232 -1.5793 H 0 0 0 0 0 0 2.0283 4.4517 0.5663 C 0 0 0 0 0 0 2.5069 4.8055 1.8471 C 0 0 0 0 0 0 1.7582 4.4957 2.9990 C 0 0 0 0 0 0 0.5151 3.8254 2.8883 C 0 0 0 0 0 0 0.0427 3.4806 1.6077 C 0 0 0 0 0 0 0.7880 3.7900 0.4552 C 0 0 0 0 0 0 -0.2813 3.4791 3.9567 O 0 0 0 0 0 0 0.1926 3.7455 5.2716 C 0 0 0 0 0 0 -0.7817 3.2848 6.3415 C 0 0 0 0 0 0 -2.1564 3.1430 6.0529 C 0 0 0 0 0 0 -3.0539 2.7315 7.0578 C 0 0 0 0 0 0 -2.5825 2.4652 8.3577 C 0 0 0 0 0 0 -1.2135 2.6127 8.6529 C 0 0 0 0 0 0 -0.3161 3.0240 7.6478 C 0 0 0 0 0 0 2.2148 7.2398 -0.7610 C 0 0 0 0 0 0 2.1485 7.9986 -2.1005 C 0 0 0 0 0 0 1.1937 9.2014 -2.0461 C 0 0 0 0 0 0 1.2732 10.0159 -3.2635 N 0 0 0 0 0 0 0.4010 10.0223 -4.3235 C 0 0 0 0 0 0 0.8847 10.9386 -5.2241 C 0 0 0 0 0 0 2.2673 10.8897 -3.4822 C 0 0 0 0 0 0 6.4346 4.8051 -0.8210 O 0 0 0 0 0 0 -1.0387 -2.5717 -0.1230 H 0 0 0 0 0 0 0.6988 -2.6663 0.1349 H 0 0 0 0 0 0 -0.2877 -1.5072 1.0592 H 0 0 0 0 0 0 1.9862 -0.8868 1.0017 H 0 0 0 0 0 0 3.8386 0.7157 1.0136 H 0 0 0 0 0 0 2.4334 2.3922 -2.7015 H 0 0 0 0 0 0 3.4555 5.3089 1.9631 H 0 0 0 0 0 0 2.1620 4.7789 3.9591 H 0 0 0 0 0 0 -0.9015 2.9634 1.5129 H 0 0 0 0 0 0 0.4003 3.4991 -0.5105 H 0 0 0 0 0 0 1.1467 3.2395 5.4286 H 0 0 0 0 0 0 0.3505 4.8168 5.4036 H 0 0 0 0 0 0 -2.5267 3.3473 5.0587 H 0 0 0 0 0 0 -4.1045 2.6200 6.8312 H 0 0 0 0 0 0 -3.2709 2.1489 9.1284 H 0 0 0 0 0 0 -0.8524 2.4101 9.6510 H 0 0 0 0 0 0 0.7322 3.1367 7.8835 H 0 0 0 0 0 0 1.2346 6.8239 -0.5224 H 0 0 0 0 0 0 2.4572 7.9273 0.0518 H 0 0 0 0 0 0 3.1460 8.3502 -2.3673 H 0 0 0 0 0 0 1.8426 7.3163 -2.8953 H 0 0 0 0 0 0 0.1618 8.8710 -1.9156 H 0 0 0 0 0 0 1.4299 9.8447 -1.1962 H 0 0 0 0 0 0 -0.4798 9.3910 -4.3618 H 0 0 0 0 0 0 0.5034 11.2516 -6.1896 H 0 0 0 0 0 0 3.0977 11.0918 -2.8226 H 0 0 0 0 0 0 6.2260 2.8015 -0.8410 H 0 0 0 0 0 0 2.0330 11.4520 -4.6758 N 0 3 0 0 0 0 2.6228 12.1554 -5.1112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 67 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 2 0 0 0 14 15 2 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 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 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 39 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 68 1 0 0 0 39 66 1 0 0 0 39 68 2 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC00702651 > 17_R_16_12_19_18 > 95.843 > 8.34186e-05 > 1 > 17_R_16_12_19_18 $$$$ ZINC00702651 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 3.6165 -3.0307 -4.4827 C 0 0 0 0 0 0 3.5225 -1.6357 -4.7305 O 0 0 0 0 0 0 3.1036 -0.8155 -3.7043 C 0 0 0 0 0 0 2.7530 -1.2778 -2.4113 C 0 0 0 0 0 0 2.3343 -0.3717 -1.4164 C 0 0 0 0 0 0 2.2614 1.0131 -1.6854 C 0 0 0 0 0 0 2.6004 1.4695 -2.9792 C 0 0 0 0 0 0 3.0194 0.5672 -3.9729 C 0 0 0 0 0 0 3.3387 1.0450 -5.1994 F 0 0 0 0 0 0 1.8094 1.9456 -0.6108 C 0 0 0 0 0 0 1.0287 1.5529 0.2536 O 0 0 0 0 0 0 2.2923 3.3513 -0.6098 C 0 0 0 0 0 0 3.5032 3.8063 -0.9611 C 0 0 0 0 0 0 3.5076 5.2443 -0.8896 C 0 0 0 0 0 0 4.4456 5.9924 -1.1589 O 0 0 0 0 0 0 2.2708 5.6293 -0.5165 N 0 0 0 0 0 0 1.3832 4.4978 -0.2280 C 0 0 2 0 0 0 0.5323 4.5193 -0.9106 H 0 0 0 0 0 0 0.9059 4.4820 1.2225 C 0 0 0 0 0 0 1.8134 4.6480 2.2921 C 0 0 0 0 0 0 1.3560 4.6419 3.6241 C 0 0 0 0 0 0 -0.0208 4.4690 3.9089 C 0 0 0 0 0 0 -0.9183 4.2993 2.8373 C 0 0 0 0 0 0 -0.4634 4.3023 1.5054 C 0 0 0 0 0 0 -0.5584 4.4540 5.1766 O 0 0 0 0 0 0 0.3238 4.5426 6.2891 C 0 0 0 0 0 0 -0.4142 4.4663 7.6137 C 0 0 0 0 0 0 -1.6333 3.7621 7.7160 C 0 0 0 0 0 0 -2.3032 3.6784 8.9525 C 0 0 0 0 0 0 -1.7541 4.2931 10.0943 C 0 0 0 0 0 0 -0.5336 4.9893 9.9996 C 0 0 0 0 0 0 0.1361 5.0730 8.7629 C 0 0 0 0 0 0 1.8394 7.0143 -0.3155 C 0 0 0 0 0 0 1.7022 7.7788 -1.6452 C 0 0 0 0 0 0 1.3461 9.2586 -1.4344 C 0 0 0 0 0 0 1.3400 10.0035 -2.6978 N 0 0 0 0 0 0 0.2518 10.3344 -3.4662 C 0 0 0 0 0 0 0.7326 11.0241 -4.5514 C 0 0 0 0 0 0 2.4627 10.4620 -3.2711 C 0 0 0 0 0 0 4.5901 3.1125 -1.3300 O 0 0 0 0 0 0 3.9616 -3.5335 -5.3862 H 0 0 0 0 0 0 4.3344 -3.2483 -3.6907 H 0 0 0 0 0 0 2.6469 -3.4558 -4.2200 H 0 0 0 0 0 0 2.7954 -2.3255 -2.1559 H 0 0 0 0 0 0 2.0687 -0.7471 -0.4369 H 0 0 0 0 0 0 2.5426 2.5154 -3.2353 H 0 0 0 0 0 0 2.8693 4.7748 2.1038 H 0 0 0 0 0 0 2.0830 4.7680 4.4117 H 0 0 0 0 0 0 -1.9689 4.1560 3.0453 H 0 0 0 0 0 0 -1.1760 4.1547 0.7072 H 0 0 0 0 0 0 1.0481 3.7271 6.2607 H 0 0 0 0 0 0 0.8719 5.4853 6.2492 H 0 0 0 0 0 0 -2.0575 3.2840 6.8447 H 0 0 0 0 0 0 -3.2372 3.1401 9.0249 H 0 0 0 0 0 0 -2.2675 4.2274 11.0429 H 0 0 0 0 0 0 -0.1104 5.4568 10.8770 H 0 0 0 0 0 0 1.0743 5.6046 8.7001 H 0 0 0 0 0 0 0.8908 7.0320 0.2235 H 0 0 0 0 0 0 2.5661 7.5072 0.3331 H 0 0 0 0 0 0 2.6398 7.7116 -2.1990 H 0 0 0 0 0 0 0.9439 7.2993 -2.2663 H 0 0 0 0 0 0 0.3629 9.3569 -0.9709 H 0 0 0 0 0 0 2.0615 9.7370 -0.7626 H 0 0 0 0 0 0 -0.7621 10.0630 -3.1939 H 0 0 0 0 0 0 0.2154 11.4634 -5.3970 H 0 0 0 0 0 0 3.4672 10.3448 -2.8938 H 0 0 0 0 0 0 5.2832 3.7458 -1.4735 H 0 0 0 0 0 0 2.0951 11.0836 -4.4000 N 0 3 0 0 0 0 2.7343 11.5322 -5.0500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 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 16 33 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 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 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 39 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 68 1 0 0 0 39 66 1 0 0 0 39 68 2 0 0 0 40 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC00702651 > 17_R_16_12_19_18 > 87.46 > 6.31906e-05 > 1 > 17_R_16_12_19_18 $$$$ ZINC00702651 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.3562 2.1626 -6.2085 C 0 0 0 0 0 0 2.3890 2.9177 -5.5934 O 0 0 0 0 0 0 2.7211 2.6355 -4.2856 C 0 0 0 0 0 0 2.0271 1.7010 -3.4780 C 0 0 0 0 0 0 2.4232 1.4771 -2.1448 C 0 0 0 0 0 0 3.5027 2.1934 -1.5860 C 0 0 0 0 0 0 4.2181 3.0982 -2.4006 C 0 0 0 0 0 0 3.8215 3.3245 -3.7316 C 0 0 0 0 0 0 4.5110 4.2153 -4.4811 F 0 0 0 0 0 0 3.8947 1.9072 -0.1782 C 0 0 0 0 0 0 4.1627 0.7677 0.1950 O 0 0 0 0 0 0 3.7711 3.0162 0.8818 C 0 0 1 0 0 0 4.8611 4.0550 0.7013 C 0 0 0 0 0 0 4.2157 5.3500 0.2204 C 0 0 0 0 0 0 4.8074 6.3638 -0.1464 O 0 0 0 0 0 0 2.8911 5.1357 0.2042 N 0 0 0 0 0 0 2.4730 3.8514 0.7741 C 0 0 2 0 0 0 1.7586 3.3969 0.0852 H 0 0 0 0 0 0 1.7842 3.9631 2.1336 C 0 0 0 0 0 0 1.9329 5.0965 2.9661 C 0 0 0 0 0 0 1.2890 5.1535 4.2173 C 0 0 0 0 0 0 0.4858 4.0752 4.6624 C 0 0 0 0 0 0 0.3469 2.9474 3.8313 C 0 0 0 0 0 0 0.9893 2.8877 2.5806 C 0 0 0 0 0 0 -0.1794 4.0443 5.8679 O 0 0 0 0 0 0 -0.0620 5.1654 6.7358 C 0 0 0 0 0 0 -0.8392 4.9766 8.0264 C 0 0 0 0 0 0 -1.3075 6.1023 8.7370 C 0 0 0 0 0 0 -2.0127 5.9362 9.9454 C 0 0 0 0 0 0 -2.2477 4.6434 10.4521 C 0 0 0 0 0 0 -1.7751 3.5170 9.7513 C 0 0 0 0 0 0 -1.0699 3.6834 8.5431 C 0 0 0 0 0 0 1.8996 6.0568 -0.3504 C 0 0 0 0 0 0 1.7652 5.8792 -1.8724 C 0 0 0 0 0 0 0.7039 6.8086 -2.4822 C 0 0 0 0 0 0 0.6377 6.6908 -3.9268 N 0 0 0 0 0 0 0.4930 5.5278 -4.6745 C 0 0 0 0 0 0 0.4624 5.9073 -5.9967 C 0 0 0 0 0 0 0.5508 7.2934 -6.0831 N 0 0 0 0 0 0 0.6535 7.6894 -4.8219 C 0 0 0 0 0 0 6.0616 3.8680 0.9039 O 0 0 0 0 0 0 1.2501 2.4803 -7.2458 H 0 0 0 0 0 0 1.5880 1.0967 -6.2122 H 0 0 0 0 0 0 0.3964 2.3240 -5.7163 H 0 0 0 0 0 0 1.1906 1.1368 -3.8611 H 0 0 0 0 0 0 1.8919 0.7471 -1.5486 H 0 0 0 0 0 0 5.0892 3.6215 -2.0352 H 0 0 0 0 0 0 2.5399 5.9381 2.6656 H 0 0 0 0 0 0 1.4299 6.0381 4.8193 H 0 0 0 0 0 0 -0.2608 2.1177 4.1628 H 0 0 0 0 0 0 0.8654 2.0052 1.9692 H 0 0 0 0 0 0 0.9844 5.3305 6.9970 H 0 0 0 0 0 0 -0.4317 6.0603 6.2324 H 0 0 0 0 0 0 -1.1282 7.0973 8.3565 H 0 0 0 0 0 0 -2.3725 6.8006 10.4845 H 0 0 0 0 0 0 -2.7883 4.5155 11.3789 H 0 0 0 0 0 0 -1.9518 2.5246 10.1402 H 0 0 0 0 0 0 -0.7067 2.8155 8.0116 H 0 0 0 0 0 0 0.9361 5.8891 0.1334 H 0 0 0 0 0 0 2.1850 7.0843 -0.1153 H 0 0 0 0 0 0 2.7270 6.0759 -2.3508 H 0 0 0 0 0 0 1.5159 4.8420 -2.0981 H 0 0 0 0 0 0 -0.2836 6.5854 -2.0767 H 0 0 0 0 0 0 0.9252 7.8466 -2.2284 H 0 0 0 0 0 0 0.4400 4.5467 -4.2293 H 0 0 0 0 0 0 0.3750 5.2960 -6.8837 H 0 0 0 0 0 0 0.7397 8.7305 -4.5453 H 0 0 0 0 0 0 3.8690 2.5654 1.8694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 68 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 2 0 0 0 14 15 2 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 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 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 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 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 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 40 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 40 67 1 0 0 0 M END > ZINC00702651 > 12_S_13_10_17_68 > 17_S_16_19_12_18 > 45.9423 > 7.09999e-05 > 1 > 12_S_13_10_17_68 > 17_S_16_19_12_18 $$$$ ZINC00702651 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.4846 -1.4865 -0.3531 C 0 0 0 0 0 0 -0.1711 -0.4957 -1.3204 O 0 0 0 0 0 0 0.9735 0.2523 -1.1428 C 0 0 0 0 0 0 1.8793 0.0716 -0.0675 C 0 0 0 0 0 0 3.0205 0.8888 0.0497 C 0 0 0 0 0 0 3.2742 1.9036 -0.8942 C 0 0 0 0 0 0 2.3888 2.0690 -1.9782 C 0 0 0 0 0 0 1.2474 1.2553 -2.0977 C 0 0 0 0 0 0 0.4025 1.4536 -3.1375 F 0 0 0 0 0 0 4.4460 2.7738 -0.7384 C 0 0 0 0 0 0 5.6122 2.1132 -0.8362 O 0 0 0 0 0 0 4.3693 4.1176 -0.5842 C 0 0 0 0 0 0 5.5200 5.0122 -0.4908 C 0 0 0 0 0 0 4.9848 6.4377 -0.3803 C 0 0 0 0 0 0 5.6621 7.4634 -0.3033 O 0 0 0 0 0 0 3.6436 6.3518 -0.4086 N 0 0 0 0 0 0 3.1228 4.9830 -0.4789 C 0 0 2 0 0 0 2.5487 4.8856 -1.4010 H 0 0 0 0 0 0 2.2509 4.6212 0.7213 C 0 0 0 0 0 0 2.7112 4.8185 2.0416 C 0 0 0 0 0 0 1.9043 4.4616 3.1393 C 0 0 0 0 0 0 0.6202 3.8993 2.9338 C 0 0 0 0 0 0 0.1660 3.7119 1.6143 C 0 0 0 0 0 0 0.9690 4.0709 0.5161 C 0 0 0 0 0 0 -0.2328 3.5150 3.9445 O 0 0 0 0 0 0 0.1987 3.6700 5.2910 C 0 0 0 0 0 0 -0.8467 3.2018 6.2880 C 0 0 0 0 0 0 -2.2172 3.2095 5.9500 C 0 0 0 0 0 0 -3.1820 2.7909 6.8874 C 0 0 0 0 0 0 -2.7815 2.3681 8.1696 C 0 0 0 0 0 0 -1.4162 2.3664 8.5147 C 0 0 0 0 0 0 -0.4516 2.7850 7.5769 C 0 0 0 0 0 0 2.7338 7.4990 -0.3931 C 0 0 0 0 0 0 2.4226 7.9862 -1.8175 C 0 0 0 0 0 0 1.4847 9.2019 -1.8297 C 0 0 0 0 0 0 1.1863 9.6244 -3.1829 N 0 0 0 0 0 0 0.2526 9.0651 -4.0468 C 0 0 0 0 0 0 0.3170 9.7861 -5.2175 C 0 0 0 0 0 0 1.2782 10.7855 -5.0944 N 0 0 0 0 0 0 1.7508 10.6312 -3.8650 C 0 0 0 0 0 0 6.7107 4.6866 -0.5013 O 0 0 0 0 0 0 -1.4210 -1.9723 -0.6272 H 0 0 0 0 0 0 0.2853 -2.2578 -0.3082 H 0 0 0 0 0 0 -0.6184 -1.0493 0.6374 H 0 0 0 0 0 0 1.7198 -0.6843 0.6854 H 0 0 0 0 0 0 3.6993 0.7457 0.8784 H 0 0 0 0 0 0 2.5741 2.8236 -2.7269 H 0 0 0 0 0 0 3.6883 5.2402 2.2269 H 0 0 0 0 0 0 2.2963 4.6271 4.1309 H 0 0 0 0 0 0 -0.8110 3.2826 1.4450 H 0 0 0 0 0 0 0.5927 3.9079 -0.4835 H 0 0 0 0 0 0 1.1146 3.0987 5.4516 H 0 0 0 0 0 0 0.4122 4.7196 5.4984 H 0 0 0 0 0 0 -2.5314 3.5358 4.9688 H 0 0 0 0 0 0 -4.2292 2.7955 6.6219 H 0 0 0 0 0 0 -3.5217 2.0473 8.8885 H 0 0 0 0 0 0 -1.1090 2.0450 9.4994 H 0 0 0 0 0 0 0.5936 2.7840 7.8500 H 0 0 0 0 0 0 1.8089 7.2309 0.1192 H 0 0 0 0 0 0 3.1762 8.3087 0.1910 H 0 0 0 0 0 0 3.3520 8.2465 -2.3276 H 0 0 0 0 0 0 1.9714 7.1766 -2.3929 H 0 0 0 0 0 0 0.5449 8.9697 -1.3270 H 0 0 0 0 0 0 1.9341 10.0383 -1.2919 H 0 0 0 0 0 0 -0.3674 8.2247 -3.7720 H 0 0 0 0 0 0 -0.2484 9.6643 -6.1307 H 0 0 0 0 0 0 2.5262 11.2623 -3.4545 H 0 0 0 0 0 0 6.3192 2.7447 -0.7499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 68 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 2 0 0 0 14 15 2 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 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 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 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 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 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 40 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 40 67 1 0 0 0 M END > ZINC00702651 > 17_R_16_12_19_18 > 62.5131 > 7.94062e-05 > 1 > 17_R_16_12_19_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -1.2085 -3.2360 5.4078 C 0 0 0 0 0 0 -1.5281 -1.8673 5.2071 O 0 0 0 0 0 0 -1.5698 -1.3838 3.9160 C 0 0 0 0 0 0 -1.1714 -2.1389 2.7859 C 0 0 0 0 0 0 -1.2777 -1.6047 1.4850 C 0 0 0 0 0 0 -1.7457 -0.2880 1.3154 C 0 0 0 0 0 0 -2.1189 0.4798 2.4326 C 0 0 0 0 0 0 -2.0408 -0.0629 3.7391 C 0 0 0 0 0 0 -2.4085 0.6241 4.8767 O 0 0 0 0 0 0 -2.8235 1.9783 4.7561 C 0 0 0 0 0 0 -3.1555 2.6061 6.0990 C 0 0 0 0 0 0 -2.7407 2.0008 7.3055 C 0 0 0 0 0 0 -3.0455 2.6018 8.5426 C 0 0 0 0 0 0 -3.7627 3.8131 8.5803 C 0 0 0 0 0 0 -4.1736 4.4241 7.3799 C 0 0 0 0 0 0 -3.8688 3.8228 6.1427 C 0 0 0 0 0 0 -0.8878 -2.4344 0.2657 C 0 0 1 0 0 0 -1.1649 -1.9130 -0.6506 H 0 0 0 0 0 0 0.5733 -2.8192 0.2158 C 0 0 0 0 0 0 0.7049 -4.1462 0.1046 C 0 0 0 0 0 0 -0.6000 -4.7558 0.0931 C 0 0 0 0 0 0 -0.8426 -5.9560 -0.0074 O 0 0 0 0 0 0 -1.5053 -3.7641 0.2166 N 0 0 0 0 0 0 -2.9602 -3.9322 0.2115 C 0 0 0 0 0 0 -3.4841 -4.4635 1.5581 C 0 0 0 0 0 0 -5.0133 -4.5825 1.6050 C 0 0 0 0 0 0 -5.4668 -4.9801 2.9232 N 0 0 0 0 0 0 -5.3938 -4.2314 4.0925 C 0 0 0 0 0 0 -5.9464 -5.0020 5.0898 C 0 0 0 0 0 0 -6.3668 -6.2179 4.5573 N 0 0 0 0 0 0 -6.0539 -6.1339 3.2713 C 0 0 0 0 0 0 1.8272 -4.8772 0.0390 O 0 0 0 0 0 0 1.6771 -1.8384 0.3574 C 0 0 0 0 0 0 2.7049 -2.0980 0.9839 O 0 0 0 0 0 0 1.4992 -0.4933 -0.1990 C 0 0 0 0 0 0 2.1497 0.6698 0.1505 C 0 0 0 0 0 0 1.6132 1.7045 -0.6799 C 0 0 0 0 0 0 1.7982 3.0953 -0.8502 C 0 0 0 0 0 0 1.0518 3.8113 -1.8131 C 0 0 0 0 0 0 0.1064 3.1502 -2.6262 C 0 0 0 0 0 0 -0.0966 1.7642 -2.4774 C 0 0 0 0 0 0 0.6564 1.0752 -1.5140 C 0 0 0 0 0 0 0.6005 -0.2690 -1.2161 O 0 0 0 0 0 0 -1.8972 -3.8908 4.8715 H 0 0 0 0 0 0 -0.1850 -3.4551 5.1009 H 0 0 0 0 0 0 -1.2905 -3.4714 6.4688 H 0 0 0 0 0 0 -0.7967 -3.1445 2.8977 H 0 0 0 0 0 0 -1.8195 0.1451 0.3278 H 0 0 0 0 0 0 -2.4703 1.4848 2.2583 H 0 0 0 0 0 0 -2.0341 2.5722 4.2930 H 0 0 0 0 0 0 -3.7103 2.0367 4.1231 H 0 0 0 0 0 0 -2.1880 1.0718 7.2862 H 0 0 0 0 0 0 -2.7276 2.1317 9.4620 H 0 0 0 0 0 0 -3.9961 4.2732 9.5296 H 0 0 0 0 0 0 -4.7221 5.3545 7.4083 H 0 0 0 0 0 0 -4.1849 4.2978 5.2255 H 0 0 0 0 0 0 -3.4307 -2.9755 -0.0190 H 0 0 0 0 0 0 -3.2384 -4.6152 -0.5932 H 0 0 0 0 0 0 -3.0404 -5.4372 1.7728 H 0 0 0 0 0 0 -3.1666 -3.8012 2.3609 H 0 0 0 0 0 0 -5.4814 -3.6282 1.3605 H 0 0 0 0 0 0 -5.3648 -5.3096 0.8714 H 0 0 0 0 0 0 -4.9653 -3.2396 4.1266 H 0 0 0 0 0 0 -6.0741 -4.7769 6.1393 H 0 0 0 0 0 0 -6.2543 -6.9311 2.5697 H 0 0 0 0 0 0 1.5513 -5.7850 0.0041 H 0 0 0 0 0 0 2.9109 0.7696 0.9102 H 0 0 0 0 0 0 2.5197 3.6125 -0.2356 H 0 0 0 0 0 0 1.2081 4.8755 -1.9302 H 0 0 0 0 0 0 -0.4575 3.7067 -3.3627 H 0 0 0 0 0 0 -0.8099 1.2358 -3.0904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 32 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 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 31 65 1 0 0 0 32 66 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 43 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 M END > ZINC00702975 > 17_S_23_19_5_18 > 54.5078 > 5.7789e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -0.4176 -2.9720 5.2864 C 0 0 0 0 0 0 -1.0289 -1.7170 5.0294 O 0 0 0 0 0 0 -1.3145 -1.3770 3.7235 C 0 0 0 0 0 0 -0.9256 -2.1594 2.6083 C 0 0 0 0 0 0 -1.2771 -1.7745 1.2963 C 0 0 0 0 0 0 -2.0045 -0.5854 1.0997 C 0 0 0 0 0 0 -2.3762 0.2096 2.1979 C 0 0 0 0 0 0 -2.0395 -0.1816 3.5169 C 0 0 0 0 0 0 -2.3867 0.5375 4.6409 O 0 0 0 0 0 0 -3.0946 1.7598 4.4823 C 0 0 0 0 0 0 -3.4031 2.4331 5.8089 C 0 0 0 0 0 0 -3.1968 1.7597 7.0331 C 0 0 0 0 0 0 -3.4983 2.3966 8.2530 C 0 0 0 0 0 0 -4.0102 3.7084 8.2560 C 0 0 0 0 0 0 -4.2211 4.3832 7.0381 C 0 0 0 0 0 0 -3.9194 3.7462 5.8182 C 0 0 0 0 0 0 -0.9063 -2.6457 0.0977 C 0 0 1 0 0 0 -1.2358 -2.1753 -0.8299 H 0 0 0 0 0 0 0.5854 -2.9278 -0.0058 C 0 0 0 0 0 0 0.7488 -4.3753 0.1079 C 0 0 0 0 0 0 -0.6439 -4.9918 0.2112 C 0 0 0 0 0 0 -0.9016 -6.1933 0.2935 O 0 0 0 0 0 0 -1.5216 -3.9751 0.1776 N 0 0 0 0 0 0 -2.9790 -4.1263 0.2123 C 0 0 0 0 0 0 -3.4954 -4.4041 1.6362 C 0 0 0 0 0 0 -5.0263 -4.4825 1.7156 C 0 0 0 0 0 0 -5.4766 -4.6484 3.0840 N 0 0 0 0 0 0 -5.3122 -3.7515 4.1339 C 0 0 0 0 0 0 -5.9075 -4.3204 5.2364 C 0 0 0 0 0 0 -6.4486 -5.5546 4.8862 N 0 0 0 0 0 0 -6.1579 -5.6820 3.5986 C 0 0 0 0 0 0 1.8141 -4.9992 0.1173 O 0 0 0 0 0 0 1.6004 -2.0468 -0.1871 C 0 0 0 0 0 0 2.8786 -2.4595 -0.2714 O 0 0 0 0 0 0 1.4940 -0.6332 -0.3914 C 0 0 0 0 0 0 2.4025 0.3562 -0.1010 C 0 0 0 0 0 0 1.7824 1.5897 -0.4833 C 0 0 0 0 0 0 2.1143 2.9640 -0.4648 C 0 0 0 0 0 0 1.2066 3.9338 -0.9467 C 0 0 0 0 0 0 -0.0514 3.5496 -1.4584 C 0 0 0 0 0 0 -0.4075 2.1871 -1.4894 C 0 0 0 0 0 0 0.5102 1.2417 -1.0041 C 0 0 0 0 0 0 0.3492 -0.1261 -0.9479 O 0 0 0 0 0 0 -1.0221 -3.7965 4.9054 H 0 0 0 0 0 0 0.5825 -3.0239 4.8543 H 0 0 0 0 0 0 -0.3176 -3.1080 6.3632 H 0 0 0 0 0 0 -0.3718 -3.0739 2.7468 H 0 0 0 0 0 0 -2.2773 -0.2702 0.1029 H 0 0 0 0 0 0 -2.9260 1.1164 2.0003 H 0 0 0 0 0 0 -2.5066 2.4511 3.8762 H 0 0 0 0 0 0 -4.0416 1.5792 3.9716 H 0 0 0 0 0 0 -2.8048 0.7523 7.0420 H 0 0 0 0 0 0 -3.3361 1.8765 9.1859 H 0 0 0 0 0 0 -4.2409 4.1960 9.1922 H 0 0 0 0 0 0 -4.6146 5.3894 7.0399 H 0 0 0 0 0 0 -4.0846 4.2688 4.8874 H 0 0 0 0 0 0 -3.4432 -3.2208 -0.1809 H 0 0 0 0 0 0 -3.2736 -4.9377 -0.4560 H 0 0 0 0 0 0 -3.0672 -5.3347 2.0128 H 0 0 0 0 0 0 -3.1546 -3.6188 2.3084 H 0 0 0 0 0 0 -5.4789 -3.5724 1.3202 H 0 0 0 0 0 0 -5.3983 -5.3132 1.1141 H 0 0 0 0 0 0 -4.7963 -2.8081 4.0235 H 0 0 0 0 0 0 -5.9900 -3.9391 6.2444 H 0 0 0 0 0 0 -6.4468 -6.5474 3.0194 H 0 0 0 0 0 0 2.8919 -3.4039 -0.1566 H 0 0 0 0 0 0 3.3811 0.2266 0.3338 H 0 0 0 0 0 0 3.0734 3.2717 -0.0761 H 0 0 0 0 0 0 1.4785 4.9807 -0.9242 H 0 0 0 0 0 0 -0.7378 4.2999 -1.8269 H 0 0 0 0 0 0 -1.3613 1.8681 -1.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 56 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 33 2 0 0 0 20 21 1 0 0 0 20 32 2 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 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 31 65 1 0 0 0 33 35 1 0 0 0 33 34 1 0 0 0 34 66 1 0 0 0 35 43 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 M END > ZINC00702975 > 17_S_23_19_5_18 > 46.6359 > 8.05066e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -0.0610 -2.8399 5.2657 C 0 0 0 0 0 0 -0.8268 -1.6718 5.0112 O 0 0 0 0 0 0 -1.1237 -1.3477 3.7040 C 0 0 0 0 0 0 -0.7055 -2.1184 2.5915 C 0 0 0 0 0 0 -1.0666 -1.7469 1.2787 C 0 0 0 0 0 0 -1.8313 -0.5824 1.0749 C 0 0 0 0 0 0 -2.2433 0.1938 2.1725 C 0 0 0 0 0 0 -1.9007 -0.1861 3.4935 C 0 0 0 0 0 0 -2.2889 0.5133 4.6161 O 0 0 0 0 0 0 -3.1301 1.6488 4.4633 C 0 0 0 0 0 0 -3.5147 2.2717 5.7943 C 0 0 0 0 0 0 -3.2991 1.5830 7.0083 C 0 0 0 0 0 0 -3.6739 2.1694 8.2331 C 0 0 0 0 0 0 -4.2695 3.4452 8.2510 C 0 0 0 0 0 0 -4.4914 4.1342 7.0431 C 0 0 0 0 0 0 -4.1164 3.5478 5.8182 C 0 0 0 0 0 0 -0.6798 -2.6177 0.0875 C 0 0 1 0 0 0 -0.8840 -2.0861 -0.8437 H 0 0 0 0 0 0 0.7819 -3.0319 0.0732 C 0 0 0 0 0 0 0.8064 -4.4970 -0.0430 C 0 0 0 0 0 0 -0.6440 -4.9770 -0.0011 C 0 0 0 0 0 0 -1.0242 -6.1481 -0.0331 O 0 0 0 0 0 0 -1.4200 -3.8822 0.0615 N 0 0 0 0 0 0 -2.8855 -3.8999 0.0914 C 0 0 0 0 0 0 -3.4256 -4.2044 1.5012 C 0 0 0 0 0 0 -4.9530 -4.0853 1.5982 C 0 0 0 0 0 0 -5.4092 -4.2293 2.9670 N 0 0 0 0 0 0 -5.1287 -3.3845 4.0356 C 0 0 0 0 0 0 -5.7809 -3.9031 5.1308 C 0 0 0 0 0 0 -6.4714 -5.0531 4.7577 N 0 0 0 0 0 0 -6.2072 -5.1847 3.4647 C 0 0 0 0 0 0 1.7752 -5.2361 -0.2216 O 0 0 0 0 0 0 1.8596 -2.2112 0.0929 C 0 0 0 0 0 0 1.6856 -0.8825 0.1934 O 0 0 0 0 0 0 3.2485 -2.5485 0.1522 C 0 0 0 0 0 0 4.3045 -2.0001 -0.5345 C 0 0 0 0 0 0 5.4723 -2.6911 -0.0726 C 0 0 0 0 0 0 6.8615 -2.6625 -0.3367 C 0 0 0 0 0 0 7.7452 -3.5291 0.3453 C 0 0 0 0 0 0 7.2583 -4.4412 1.3062 C 0 0 0 0 0 0 5.8796 -4.4880 1.5910 C 0 0 0 0 0 0 5.0202 -3.6186 0.9011 C 0 0 0 0 0 0 3.6542 -3.5050 1.0431 O 0 0 0 0 0 0 -0.5716 -3.7365 4.9117 H 0 0 0 0 0 0 0.9266 -2.7783 4.8064 H 0 0 0 0 0 0 0.0829 -2.9469 6.3408 H 0 0 0 0 0 0 -0.1245 -3.0167 2.7328 H 0 0 0 0 0 0 -2.1254 -0.2832 0.0787 H 0 0 0 0 0 0 -2.8334 1.0754 1.9755 H 0 0 0 0 0 0 -2.6214 2.4060 3.8645 H 0 0 0 0 0 0 -4.0498 1.3674 3.9480 H 0 0 0 0 0 0 -2.8435 0.6026 7.0055 H 0 0 0 0 0 0 -3.5037 1.6383 9.1585 H 0 0 0 0 0 0 -4.5566 3.8941 9.1911 H 0 0 0 0 0 0 -4.9498 5.1125 7.0566 H 0 0 0 0 0 0 -4.2914 4.0812 4.8953 H 0 0 0 0 0 0 -3.2631 -2.9365 -0.2532 H 0 0 0 0 0 0 -3.2556 -4.6435 -0.6172 H 0 0 0 0 0 0 -3.1199 -5.2061 1.8086 H 0 0 0 0 0 0 -2.9795 -3.5201 2.2204 H 0 0 0 0 0 0 -5.2862 -3.1122 1.2356 H 0 0 0 0 0 0 -5.4363 -4.8413 0.9775 H 0 0 0 0 0 0 -4.5020 -2.5086 3.9429 H 0 0 0 0 0 0 -5.8087 -3.5390 6.1481 H 0 0 0 0 0 0 -6.6038 -5.9943 2.8689 H 0 0 0 0 0 0 0.7732 -0.7136 0.3724 H 0 0 0 0 0 0 4.2638 -1.2123 -1.2689 H 0 0 0 0 0 0 7.2475 -1.9703 -1.0692 H 0 0 0 0 0 0 8.8045 -3.4953 0.1290 H 0 0 0 0 0 0 7.9412 -5.1026 1.8218 H 0 0 0 0 0 0 5.4786 -5.1765 2.3185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 56 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 33 2 0 0 0 20 21 1 0 0 0 20 32 2 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 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 31 65 1 0 0 0 33 35 1 0 0 0 33 34 1 0 0 0 34 66 1 0 0 0 35 43 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 M END > ZINC00702975 > 17_S_23_19_5_18 > 52.5739 > 8.88584e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -1.1127 -2.5181 4.7606 C 0 0 0 0 0 0 -1.7742 -1.2941 4.4753 O 0 0 0 0 0 0 -2.0889 -1.0036 3.1638 C 0 0 0 0 0 0 -1.8565 -1.8954 2.0893 C 0 0 0 0 0 0 -2.2012 -1.5490 0.7652 C 0 0 0 0 0 0 -2.7703 -0.2856 0.5146 C 0 0 0 0 0 0 -3.0008 0.6115 1.5730 C 0 0 0 0 0 0 -2.6650 0.2600 2.9038 C 0 0 0 0 0 0 -2.8631 1.0890 3.9873 O 0 0 0 0 0 0 -3.2840 2.4270 3.7574 C 0 0 0 0 0 0 -3.3614 3.2380 5.0393 C 0 0 0 0 0 0 -2.6887 2.8134 6.2059 C 0 0 0 0 0 0 -2.7564 3.5828 7.3841 C 0 0 0 0 0 0 -3.4928 4.7830 7.4008 C 0 0 0 0 0 0 -4.1599 5.2146 6.2381 C 0 0 0 0 0 0 -4.0922 4.4449 5.0600 C 0 0 0 0 0 0 -1.9328 -2.5052 -0.4013 C 0 0 1 0 0 0 -2.6128 -2.2047 -1.2012 H 0 0 0 0 0 0 -0.4953 -2.4581 -0.9858 C 0 0 2 0 0 0 -0.3384 -3.8788 -1.4882 C 0 0 0 0 0 0 -1.3767 -4.7545 -0.7887 C 0 0 0 0 0 0 -1.4493 -5.9819 -0.8501 O 0 0 0 0 0 0 -2.2237 -3.9249 -0.1546 N 0 0 0 0 0 0 -3.4965 -4.3513 0.4404 C 0 0 0 0 0 0 -3.3121 -5.1077 1.7696 C 0 0 0 0 0 0 -4.6476 -5.5048 2.4131 C 0 0 0 0 0 0 -4.4482 -6.0325 3.7472 N 0 0 0 0 0 0 -4.2780 -5.2993 4.9155 C 0 0 0 0 0 0 -4.1191 -6.2116 5.9336 C 0 0 0 0 0 0 -4.1855 -7.5019 5.4148 N 0 0 0 0 0 0 -4.3812 -7.3196 4.1157 C 0 0 0 0 0 0 0.4476 -4.2299 -2.3708 O 0 0 0 0 0 0 0.6124 -2.1637 0.0443 C 0 0 0 0 0 0 1.0705 -3.0463 0.7752 O 0 0 0 0 0 0 1.0221 -0.7713 0.2104 C 0 0 0 0 0 0 1.9251 -0.2347 1.1002 C 0 0 0 0 0 0 1.9124 1.1809 0.8847 C 0 0 0 0 0 0 2.5553 2.3156 1.4293 C 0 0 0 0 0 0 2.2734 3.6108 0.9398 C 0 0 0 0 0 0 1.3433 3.7974 -0.1053 C 0 0 0 0 0 0 0.6883 2.6835 -0.6658 C 0 0 0 0 0 0 0.9839 1.4073 -0.1620 C 0 0 0 0 0 0 0.4505 0.2042 -0.5710 O 0 0 0 0 0 0 -1.7332 -3.3773 4.5035 H 0 0 0 0 0 0 -0.1589 -2.5890 4.2358 H 0 0 0 0 0 0 -0.9045 -2.5725 5.8290 H 0 0 0 0 0 0 -1.3811 -2.8473 2.2619 H 0 0 0 0 0 0 -3.0287 0.0114 -0.4917 H 0 0 0 0 0 0 -3.4381 1.5690 1.3370 H 0 0 0 0 0 0 -2.5884 2.9292 3.0831 H 0 0 0 0 0 0 -4.2706 2.4266 3.2916 H 0 0 0 0 0 0 -2.1195 1.8943 6.2007 H 0 0 0 0 0 0 -2.2422 3.2503 8.2742 H 0 0 0 0 0 0 -3.5443 5.3724 8.3049 H 0 0 0 0 0 0 -4.7230 6.1365 6.2500 H 0 0 0 0 0 0 -4.6041 4.7830 4.1709 H 0 0 0 0 0 0 -4.1384 -3.4833 0.5967 H 0 0 0 0 0 0 -4.0227 -4.9890 -0.2725 H 0 0 0 0 0 0 -2.7084 -6.0034 1.6131 H 0 0 0 0 0 0 -2.7598 -4.4930 2.4763 H 0 0 0 0 0 0 -5.3108 -4.6419 2.4873 H 0 0 0 0 0 0 -5.1624 -6.2517 1.8068 H 0 0 0 0 0 0 -4.2838 -4.2188 4.9328 H 0 0 0 0 0 0 -3.9627 -6.0413 6.9895 H 0 0 0 0 0 0 -4.4745 -8.1400 3.4183 H 0 0 0 0 0 0 -0.4246 -1.7552 -1.8146 H 0 0 0 0 0 0 2.5078 -0.7776 1.8293 H 0 0 0 0 0 0 3.2676 2.1875 2.2305 H 0 0 0 0 0 0 2.7746 4.4677 1.3701 H 0 0 0 0 0 0 1.1355 4.7930 -0.4734 H 0 0 0 0 0 0 -0.0258 2.7999 -1.4658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 66 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 32 2 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 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 31 65 1 0 0 0 33 35 1 0 0 0 33 34 2 0 0 0 35 43 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 M END > ZINC00702975 > 17_R_23_5_19_18 > 19_S_20_33_17_66 > 33.5389 > 0.000121909 > 1 > 17_R_23_5_19_18 > 19_S_20_33_17_66 $$$$ ZINC00702975 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 -0.0032 -2.5513 5.3076 C 0 0 0 0 0 0 -1.2306 -1.8646 5.0993 O 0 0 0 0 0 0 -1.4736 -1.3843 3.8317 C 0 0 0 0 0 0 -0.9573 -2.0024 2.6703 C 0 0 0 0 0 0 -1.3272 -1.5444 1.3888 C 0 0 0 0 0 0 -2.1358 -0.3979 1.2698 C 0 0 0 0 0 0 -2.6314 0.2403 2.4211 C 0 0 0 0 0 0 -2.3344 -0.2714 3.7079 C 0 0 0 0 0 0 -2.8709 0.2261 4.8749 O 0 0 0 0 0 0 -3.5882 1.4532 4.8313 C 0 0 0 0 0 0 -4.0666 1.8678 6.2102 C 0 0 0 0 0 0 -5.2621 2.6038 6.3536 C 0 0 0 0 0 0 -5.7001 3.0023 7.6319 C 0 0 0 0 0 0 -4.9415 2.6725 8.7716 C 0 0 0 0 0 0 -3.7426 1.9470 8.6327 C 0 0 0 0 0 0 -3.3048 1.5478 7.3547 C 0 0 0 0 0 0 -0.9479 -2.3380 0.1421 C 0 0 1 0 0 0 -1.2326 -1.7913 -0.7572 H 0 0 0 0 0 0 0.5003 -2.7545 0.0497 C 0 0 0 0 0 0 0.6037 -4.0812 -0.0890 C 0 0 0 0 0 0 -0.7137 -4.6654 -0.0626 C 0 0 0 0 0 0 -0.9900 -5.8614 -0.1108 O 0 0 0 0 0 0 -1.5937 -3.6559 0.0933 N 0 0 0 0 0 0 -3.0386 -3.8010 0.2969 C 0 0 0 0 0 0 -3.3632 -4.3234 1.7141 C 0 0 0 0 0 0 -4.7636 -3.9348 2.2131 C 0 0 0 0 0 0 -4.8764 -4.1063 3.6670 N 0 0 0 0 0 0 -4.5092 -3.2045 4.6360 C 0 0 0 0 0 0 -4.7708 -3.7950 5.8452 C 0 0 0 0 0 0 -5.3506 -5.2225 4.2390 C 0 0 0 0 0 0 1.7137 -4.8275 -0.1838 O 0 0 0 0 0 0 1.6202 -1.7988 0.1979 C 0 0 0 0 0 0 2.5646 -2.0242 0.9547 O 0 0 0 0 0 0 1.5419 -0.5174 -0.5091 C 0 0 0 0 0 0 2.2973 0.6174 -0.3117 C 0 0 0 0 0 0 1.8316 1.5885 -1.2548 C 0 0 0 0 0 0 2.1365 2.9243 -1.6005 C 0 0 0 0 0 0 1.4305 3.5828 -2.6323 C 0 0 0 0 0 0 0.4062 2.9181 -3.3399 C 0 0 0 0 0 0 0.0821 1.5863 -3.0151 C 0 0 0 0 0 0 0.7973 0.9537 -1.9864 C 0 0 0 0 0 0 0.6292 -0.3331 -1.5215 O 0 0 0 0 0 0 -0.0387 -3.5621 4.9003 H 0 0 0 0 0 0 0.8398 -2.0166 4.8663 H 0 0 0 0 0 0 0.1856 -2.6351 6.3779 H 0 0 0 0 0 0 -0.3331 -2.8799 2.7492 H 0 0 0 0 0 0 -2.4097 -0.0196 0.2943 H 0 0 0 0 0 0 -3.2660 1.1029 2.2863 H 0 0 0 0 0 0 -2.9547 2.2471 4.4322 H 0 0 0 0 0 0 -4.4580 1.3527 4.1804 H 0 0 0 0 0 0 -5.8462 2.8710 5.4848 H 0 0 0 0 0 0 -6.6144 3.5687 7.7391 H 0 0 0 0 0 0 -5.2740 2.9849 9.7515 H 0 0 0 0 0 0 -3.1543 1.7045 9.5062 H 0 0 0 0 0 0 -2.3783 1.0003 7.2533 H 0 0 0 0 0 0 -3.5080 -2.8312 0.1274 H 0 0 0 0 0 0 -3.4507 -4.4720 -0.4591 H 0 0 0 0 0 0 -3.2380 -5.4072 1.7411 H 0 0 0 0 0 0 -2.6340 -3.9372 2.4218 H 0 0 0 0 0 0 -4.9686 -2.8845 1.9981 H 0 0 0 0 0 0 -5.5389 -4.5203 1.7161 H 0 0 0 0 0 0 -4.0876 -2.2307 4.4120 H 0 0 0 0 0 0 -4.6226 -3.4272 6.8544 H 0 0 0 0 0 0 -5.7047 -6.1033 3.7267 H 0 0 0 0 0 0 1.4298 -5.7313 -0.2465 H 0 0 0 0 0 0 3.0899 0.7407 0.4119 H 0 0 0 0 0 0 2.9212 3.4446 -1.0714 H 0 0 0 0 0 0 1.6808 4.6045 -2.8864 H 0 0 0 0 0 0 -0.1232 3.4304 -4.1323 H 0 0 0 0 0 0 -0.6917 1.0570 -3.5486 H 0 0 0 0 0 0 -5.2891 -5.0342 5.5652 N 0 3 0 0 0 0 -5.5778 -5.7129 6.2633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 31 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 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 71 1 0 0 0 30 64 1 0 0 0 30 71 2 0 0 0 31 65 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 42 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC00702975 > 17_S_23_19_5_18 > 83.287 > 6.16948e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 0.1593 -2.4011 5.0812 C 0 0 0 0 0 0 -1.0787 -1.7412 4.8528 O 0 0 0 0 0 0 -1.3817 -1.3924 3.5552 C 0 0 0 0 0 0 -0.8747 -2.0913 2.4351 C 0 0 0 0 0 0 -1.3116 -1.7718 1.1321 C 0 0 0 0 0 0 -2.1803 -0.6793 0.9438 C 0 0 0 0 0 0 -2.6611 0.0443 2.0493 C 0 0 0 0 0 0 -2.2949 -0.3320 3.3639 C 0 0 0 0 0 0 -2.8142 0.2484 4.5000 O 0 0 0 0 0 0 -3.5607 1.4523 4.3744 C 0 0 0 0 0 0 -4.0079 1.9736 5.7274 C 0 0 0 0 0 0 -5.2117 2.7009 5.8434 C 0 0 0 0 0 0 -5.6216 3.1979 7.0963 C 0 0 0 0 0 0 -4.8265 2.9757 8.2372 C 0 0 0 0 0 0 -3.6194 2.2593 8.1247 C 0 0 0 0 0 0 -3.2097 1.7618 6.8721 C 0 0 0 0 0 0 -0.9473 -2.6624 -0.0553 C 0 0 1 0 0 0 -1.2937 -2.2131 -0.9877 H 0 0 0 0 0 0 0.5388 -2.9610 -0.1902 C 0 0 0 0 0 0 0.6881 -4.4108 -0.0717 C 0 0 0 0 0 0 -0.7069 -5.0084 0.1032 C 0 0 0 0 0 0 -0.9779 -6.1969 0.2793 O 0 0 0 0 0 0 -1.5752 -3.9843 0.0775 N 0 0 0 0 0 0 -3.0206 -4.1065 0.3067 C 0 0 0 0 0 0 -3.3383 -4.4659 1.7760 C 0 0 0 0 0 0 -4.7449 -4.0488 2.2301 C 0 0 0 0 0 0 -4.8647 -4.0983 3.6927 N 0 0 0 0 0 0 -4.4817 -3.1279 4.5865 C 0 0 0 0 0 0 -4.7595 -3.6122 5.8387 C 0 0 0 0 0 0 -5.3619 -5.1549 4.3518 C 0 0 0 0 0 0 1.7438 -5.0484 -0.0831 O 0 0 0 0 0 0 1.5588 -2.0916 -0.3978 C 0 0 0 0 0 0 2.8303 -2.5190 -0.5072 O 0 0 0 0 0 0 1.4660 -0.6748 -0.5954 C 0 0 0 0 0 0 2.4222 0.2926 -0.3998 C 0 0 0 0 0 0 1.8003 1.5408 -0.7282 C 0 0 0 0 0 0 2.1688 2.9053 -0.7542 C 0 0 0 0 0 0 1.2435 3.8965 -1.1516 C 0 0 0 0 0 0 -0.0689 3.5439 -1.5324 C 0 0 0 0 0 0 -0.4629 2.1917 -1.5155 C 0 0 0 0 0 0 0.4737 1.2247 -1.1165 C 0 0 0 0 0 0 0.2827 -0.1383 -1.0319 O 0 0 0 0 0 0 0.1184 -3.4440 4.7656 H 0 0 0 0 0 0 0.9835 -1.9022 4.5685 H 0 0 0 0 0 0 0.3816 -2.3897 6.1482 H 0 0 0 0 0 0 -0.2095 -2.9297 2.5715 H 0 0 0 0 0 0 -2.5047 -0.4055 -0.0505 H 0 0 0 0 0 0 -3.3378 0.8636 1.8607 H 0 0 0 0 0 0 -2.9581 2.2216 3.8885 H 0 0 0 0 0 0 -4.4475 1.2784 3.7634 H 0 0 0 0 0 0 -5.8237 2.8862 4.9725 H 0 0 0 0 0 0 -6.5422 3.7576 7.1823 H 0 0 0 0 0 0 -5.1376 3.3638 9.1970 H 0 0 0 0 0 0 -3.0032 2.0996 8.9981 H 0 0 0 0 0 0 -2.2767 1.2221 6.7901 H 0 0 0 0 0 0 -3.4975 -3.1651 0.0306 H 0 0 0 0 0 0 -3.4350 -4.8610 -0.3647 H 0 0 0 0 0 0 -3.1955 -5.5371 1.9284 H 0 0 0 0 0 0 -2.6178 -3.9874 2.4345 H 0 0 0 0 0 0 -4.9574 -3.0228 1.9244 H 0 0 0 0 0 0 -5.5111 -4.6828 1.7804 H 0 0 0 0 0 0 -4.0393 -2.1846 4.2854 H 0 0 0 0 0 0 -4.6076 -3.1664 6.8153 H 0 0 0 0 0 0 -5.7310 -6.0681 3.9117 H 0 0 0 0 0 0 2.8389 -3.4653 -0.4103 H 0 0 0 0 0 0 3.4382 0.1416 -0.0689 H 0 0 0 0 0 0 3.1708 3.1905 -0.4699 H 0 0 0 0 0 0 1.5454 4.9356 -1.1690 H 0 0 0 0 0 0 -0.7659 4.3117 -1.8409 H 0 0 0 0 0 0 -1.4579 1.8990 -1.8102 H 0 0 0 0 0 0 -5.3010 -4.8600 5.6584 N 0 3 0 0 0 0 -5.6045 -5.4742 6.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 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 32 2 0 0 0 20 21 1 0 0 0 20 31 2 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 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 71 1 0 0 0 30 64 1 0 0 0 30 71 2 0 0 0 32 34 1 0 0 0 32 33 1 0 0 0 33 65 1 0 0 0 34 42 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC00702975 > 17_S_23_19_5_18 > 75.2082 > 5.89171e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00702975 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 0.1745 -2.3921 5.1336 C 0 0 0 0 0 0 -1.0430 -1.7133 4.8532 O 0 0 0 0 0 0 -1.2830 -1.3579 3.5445 C 0 0 0 0 0 0 -0.7431 -2.0674 2.4473 C 0 0 0 0 0 0 -1.1161 -1.7389 1.1271 C 0 0 0 0 0 0 -1.9488 -0.6259 0.8991 C 0 0 0 0 0 0 -2.4652 0.1045 1.9845 C 0 0 0 0 0 0 -2.1673 -0.2811 3.3140 C 0 0 0 0 0 0 -2.7262 0.3061 4.4275 O 0 0 0 0 0 0 -3.4872 1.4970 4.2689 C 0 0 0 0 0 0 -4.0003 2.0113 5.6009 C 0 0 0 0 0 0 -5.2194 2.7194 5.6644 C 0 0 0 0 0 0 -5.6907 3.2099 6.8981 C 0 0 0 0 0 0 -4.9422 3.0004 8.0724 C 0 0 0 0 0 0 -3.7201 2.3033 8.0126 C 0 0 0 0 0 0 -3.2490 1.8122 6.7792 C 0 0 0 0 0 0 -0.7285 -2.6485 -0.0359 C 0 0 1 0 0 0 -0.9672 -2.1672 -0.9864 H 0 0 0 0 0 0 0.7383 -3.0444 -0.0663 C 0 0 0 0 0 0 0.7803 -4.5139 -0.1153 C 0 0 0 0 0 0 -0.6600 -5.0102 0.0056 C 0 0 0 0 0 0 -1.0269 -6.1816 0.1097 O 0 0 0 0 0 0 -1.4512 -3.9254 0.0298 N 0 0 0 0 0 0 -2.9039 -3.9635 0.2454 C 0 0 0 0 0 0 -3.2526 -4.3564 1.6993 C 0 0 0 0 0 0 -4.6307 -3.8643 2.1654 C 0 0 0 0 0 0 -4.7726 -3.9878 3.6217 N 0 0 0 0 0 0 -4.3800 -3.0771 4.5726 C 0 0 0 0 0 0 -4.6884 -3.6222 5.7923 C 0 0 0 0 0 0 -5.3036 -5.0668 4.2150 C 0 0 0 0 0 0 1.7530 -5.2503 -0.2746 O 0 0 0 0 0 0 1.8066 -2.2123 -0.0964 C 0 0 0 0 0 0 1.6229 -0.8818 -0.0573 O 0 0 0 0 0 0 3.1983 -2.5361 -0.0314 C 0 0 0 0 0 0 4.2448 -2.0209 -0.7561 C 0 0 0 0 0 0 5.4208 -2.6780 -0.2658 C 0 0 0 0 0 0 6.8073 -2.6563 -0.5427 C 0 0 0 0 0 0 7.7016 -3.4780 0.1797 C 0 0 0 0 0 0 7.2285 -4.3371 1.1945 C 0 0 0 0 0 0 5.8526 -4.3759 1.4935 C 0 0 0 0 0 0 4.9824 -3.5516 0.7626 C 0 0 0 0 0 0 3.6164 -3.4375 0.9101 O 0 0 0 0 0 0 0.1308 -3.4349 4.8177 H 0 0 0 0 0 0 1.0275 -1.9076 4.6550 H 0 0 0 0 0 0 0.3528 -2.3824 6.2089 H 0 0 0 0 0 0 -0.1042 -2.9220 2.6124 H 0 0 0 0 0 0 -2.2380 -0.3504 -0.1061 H 0 0 0 0 0 0 -3.1213 0.9345 1.7693 H 0 0 0 0 0 0 -2.8775 2.2762 3.8087 H 0 0 0 0 0 0 -4.3439 1.3079 3.6205 H 0 0 0 0 0 0 -5.7965 2.8950 4.7680 H 0 0 0 0 0 0 -6.6229 3.7550 6.9441 H 0 0 0 0 0 0 -5.3004 3.3837 9.0176 H 0 0 0 0 0 0 -3.1398 2.1536 8.9119 H 0 0 0 0 0 0 -2.3048 1.2873 6.7385 H 0 0 0 0 0 0 -3.3236 -2.9880 -0.0018 H 0 0 0 0 0 0 -3.3585 -4.6685 -0.4535 H 0 0 0 0 0 0 -3.1835 -5.4403 1.8085 H 0 0 0 0 0 0 -2.5044 -3.9556 2.3790 H 0 0 0 0 0 0 -4.7653 -2.8103 1.9158 H 0 0 0 0 0 0 -5.4351 -4.4156 1.6752 H 0 0 0 0 0 0 -3.9110 -2.1292 4.3309 H 0 0 0 0 0 0 -4.5417 -3.2345 6.7941 H 0 0 0 0 0 0 -5.6865 -5.9458 3.7205 H 0 0 0 0 0 0 0.7035 -0.7055 0.0617 H 0 0 0 0 0 0 4.1972 -1.2768 -1.5348 H 0 0 0 0 0 0 7.1849 -2.0054 -1.3167 H 0 0 0 0 0 0 8.7590 -3.4507 -0.0478 H 0 0 0 0 0 0 7.9212 -4.9645 1.7392 H 0 0 0 0 0 0 5.4651 -5.0263 2.2618 H 0 0 0 0 0 0 -5.2556 -4.8451 5.5364 N 0 3 0 0 0 0 -5.5843 -5.4922 6.2469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 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 32 2 0 0 0 20 21 1 0 0 0 20 31 2 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 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 29 71 1 0 0 0 30 64 1 0 0 0 30 71 2 0 0 0 32 34 1 0 0 0 32 33 1 0 0 0 33 65 1 0 0 0 34 42 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC00702975 > 17_S_23_19_5_18 > 81.8385 > 9.38996e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00703089 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 6.6112 0.3082 10.3595 C 0 0 0 0 0 0 5.7776 1.4950 9.8635 C 0 0 1 0 0 0 5.5026 2.1287 10.7077 H 0 0 0 0 0 0 6.5037 2.3469 8.7891 C 0 0 0 0 0 0 5.5464 2.2767 7.6513 C 0 0 0 0 0 0 5.6473 2.8809 6.3866 C 0 0 0 0 0 0 4.6036 2.6695 5.4508 C 0 0 0 0 0 0 3.5019 1.8446 5.8143 C 0 0 0 0 0 0 3.4274 1.2496 7.0942 C 0 0 0 0 0 0 4.4705 1.4844 8.0035 C 0 0 0 0 0 0 4.5640 0.9944 9.2748 O 0 0 0 0 0 0 4.7104 3.3036 4.1014 C 0 0 0 0 0 0 5.8194 3.5219 3.6142 O 0 0 0 0 0 0 3.4755 3.6487 3.3504 C 0 0 0 0 0 0 2.3126 4.0982 3.8379 C 0 0 0 0 0 0 1.3565 4.2128 2.7678 C 0 0 0 0 0 0 0.2046 4.6226 2.8874 O 0 0 0 0 0 0 1.9696 3.7922 1.6386 N 0 0 0 0 0 0 3.3835 3.4674 1.8539 C 0 0 1 0 0 0 3.5538 2.4159 1.6161 H 0 0 0 0 0 0 4.3231 4.3592 1.0418 C 0 0 0 0 0 0 4.0701 5.7382 0.8853 C 0 0 0 0 0 0 4.9422 6.5377 0.1255 C 0 0 0 0 0 0 6.0895 5.9744 -0.4855 C 0 0 0 0 0 0 6.3582 4.5969 -0.3198 C 0 0 0 0 0 0 5.4680 3.7982 0.4405 C 0 0 0 0 0 0 7.4943 4.1031 -0.9269 O 0 0 0 0 0 0 7.9094 2.7839 -0.6078 C 0 0 0 0 0 0 6.9854 6.6973 -1.2452 O 0 0 0 0 0 0 6.7927 8.0986 -1.3844 C 0 0 0 0 0 0 7.8806 8.7560 -2.2166 C 0 0 0 0 0 0 7.6918 10.0683 -2.6994 C 0 0 0 0 0 0 8.6962 10.6968 -3.4618 C 0 0 0 0 0 0 9.8970 10.0167 -3.7421 C 0 0 0 0 0 0 10.0933 8.7089 -3.2582 C 0 0 0 0 0 0 9.0890 8.0808 -2.4957 C 0 0 0 0 0 0 1.3850 3.5537 0.3133 C 0 0 0 0 0 0 -0.0536 3.1464 0.3175 C 0 0 0 0 0 0 -1.1988 3.7085 -0.1743 C 0 0 0 0 0 0 -2.2557 2.8155 0.1556 C 0 0 0 0 0 0 -1.6753 1.7730 0.8205 C 0 0 0 0 0 0 -0.3310 1.9573 0.9232 O 0 0 0 0 0 0 1.9909 4.4181 5.0997 O 0 0 0 0 0 0 6.8658 -0.3620 9.5381 H 0 0 0 0 0 0 7.5390 0.6441 10.8225 H 0 0 0 0 0 0 6.0580 -0.2698 11.0999 H 0 0 0 0 0 0 6.6451 3.3786 9.1118 H 0 0 0 0 0 0 7.4673 1.9281 8.4972 H 0 0 0 0 0 0 6.5028 3.4928 6.1361 H 0 0 0 0 0 0 2.7023 1.6546 5.1143 H 0 0 0 0 0 0 2.5901 0.6265 7.3717 H 0 0 0 0 0 0 3.2071 6.1979 1.3446 H 0 0 0 0 0 0 4.7087 7.5862 0.0280 H 0 0 0 0 0 0 5.6547 2.7454 0.5814 H 0 0 0 0 0 0 8.8699 2.5857 -1.0829 H 0 0 0 0 0 0 8.0407 2.6548 0.4677 H 0 0 0 0 0 0 7.1999 2.0434 -0.9787 H 0 0 0 0 0 0 5.8317 8.2923 -1.8634 H 0 0 0 0 0 0 6.7868 8.5749 -0.4028 H 0 0 0 0 0 0 6.7738 10.5962 -2.4859 H 0 0 0 0 0 0 8.5458 11.7009 -3.8311 H 0 0 0 0 0 0 10.6679 10.4977 -4.3267 H 0 0 0 0 0 0 11.0142 8.1852 -3.4703 H 0 0 0 0 0 0 9.2488 7.0772 -2.1267 H 0 0 0 0 0 0 1.9658 2.7924 -0.2082 H 0 0 0 0 0 0 1.4969 4.4685 -0.2692 H 0 0 0 0 0 0 -1.2686 4.6503 -0.6989 H 0 0 0 0 0 0 -3.3083 2.9237 -0.0621 H 0 0 0 0 0 0 -2.0527 0.8642 1.2669 H 0 0 0 0 0 0 1.0846 4.7028 5.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 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 43 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 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 42 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC00703089 > 2_S_11_4_1_3 > 19_S_18_14_21_20 > 43.608 > 8.16558e-05 > 1 > 2_S_11_4_1_3 > 19_S_18_14_21_20 $$$$ ZINC00703089 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 9.4067 3.5818 3.5187 C 0 0 0 0 0 0 8.5174 4.0067 4.6921 C 0 0 1 0 0 0 9.1404 4.3437 5.5217 H 0 0 0 0 0 0 7.5060 5.1220 4.3221 C 0 0 0 0 0 0 6.2216 4.5210 4.7739 C 0 0 0 0 0 0 4.9365 5.0856 4.7435 C 0 0 0 0 0 0 3.8467 4.2864 5.1594 C 0 0 0 0 0 0 4.0754 2.9750 5.6461 C 0 0 0 0 0 0 5.3827 2.4376 5.6817 C 0 0 0 0 0 0 6.4470 3.2346 5.2267 C 0 0 0 0 0 0 7.7620 2.8718 5.1560 O 0 0 0 0 0 0 2.4867 4.8230 5.0642 C 0 0 0 0 0 0 2.1351 5.5873 6.1116 O 0 0 0 0 0 0 1.6723 4.5821 4.0095 C 0 0 0 0 0 0 0.3236 5.1135 3.8568 C 0 0 0 0 0 0 -0.2223 4.6090 2.5229 C 0 0 0 0 0 0 -1.3215 4.9011 2.0504 O 0 0 0 0 0 0 0.7331 3.8286 1.9787 N 0 0 0 0 0 0 1.9521 3.7276 2.7842 C 0 0 1 0 0 0 2.0535 2.6943 3.1210 H 0 0 0 0 0 0 3.2009 4.1503 2.0174 C 0 0 0 0 0 0 3.3089 5.4398 1.4571 C 0 0 0 0 0 0 4.5083 5.8412 0.8417 C 0 0 0 0 0 0 5.6129 4.9586 0.7782 C 0 0 0 0 0 0 5.4963 3.6498 1.2947 C 0 0 0 0 0 0 4.2847 3.2542 1.9113 C 0 0 0 0 0 0 6.6042 2.8349 1.1888 O 0 0 0 0 0 0 6.5556 1.5454 1.7802 C 0 0 0 0 0 0 6.8274 5.3114 0.2362 O 0 0 0 0 0 0 7.1872 6.6857 0.2598 C 0 0 0 0 0 0 8.6804 6.8873 0.0732 C 0 0 0 0 0 0 9.5857 5.8329 0.3235 C 0 0 0 0 0 0 10.9713 6.0363 0.1734 C 0 0 0 0 0 0 11.4592 7.2962 -0.2235 C 0 0 0 0 0 0 10.5610 8.3529 -0.4684 C 0 0 0 0 0 0 9.1749 8.1494 -0.3178 C 0 0 0 0 0 0 0.6228 2.9969 0.7739 C 0 0 0 0 0 0 -0.7170 2.3651 0.5700 C 0 0 0 0 0 0 -1.6525 2.4267 -0.4250 C 0 0 0 0 0 0 -2.7226 1.5819 -0.0196 C 0 0 0 0 0 0 -2.3576 1.0641 1.1905 C 0 0 0 0 0 0 -1.1331 1.5276 1.5616 O 0 0 0 0 0 0 -0.2729 5.8467 4.6512 O 0 0 0 0 0 0 8.8085 3.2211 2.6824 H 0 0 0 0 0 0 10.0102 4.4166 3.1619 H 0 0 0 0 0 0 10.0838 2.7807 3.8145 H 0 0 0 0 0 0 7.7120 6.0571 4.8431 H 0 0 0 0 0 0 7.4670 5.3100 3.2483 H 0 0 0 0 0 0 4.7796 6.0867 4.3700 H 0 0 0 0 0 0 3.2437 2.3744 5.9834 H 0 0 0 0 0 0 5.5639 1.4357 6.0414 H 0 0 0 0 0 0 2.4875 6.1390 1.5190 H 0 0 0 0 0 0 4.5689 6.8372 0.4309 H 0 0 0 0 0 0 4.1852 2.2729 2.3481 H 0 0 0 0 0 0 7.5148 1.0487 1.6355 H 0 0 0 0 0 0 6.3766 1.6037 2.8540 H 0 0 0 0 0 0 5.7886 0.9232 1.3176 H 0 0 0 0 0 0 6.6558 7.2135 -0.5332 H 0 0 0 0 0 0 6.9096 7.1404 1.2125 H 0 0 0 0 0 0 9.2185 4.8629 0.6287 H 0 0 0 0 0 0 11.6584 5.2240 0.3617 H 0 0 0 0 0 0 12.5222 7.4518 -0.3398 H 0 0 0 0 0 0 10.9354 9.3201 -0.7714 H 0 0 0 0 0 0 8.4916 8.9652 -0.5036 H 0 0 0 0 0 0 1.3816 2.2140 0.7925 H 0 0 0 0 0 0 0.8595 3.6244 -0.0859 H 0 0 0 0 0 0 -1.5808 3.0155 -1.3279 H 0 0 0 0 0 0 -3.6457 1.3823 -0.5442 H 0 0 0 0 0 0 -2.8273 0.3868 1.8892 H 0 0 0 0 0 0 1.2486 5.8998 5.9651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 70 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 2 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 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 42 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 M END > ZINC00703089 > 2_S_11_4_1_3 > 19_S_18_14_21_20 > 44.6026 > 6.34164e-05 > 1 > 2_S_11_4_1_3 > 19_S_18_14_21_20 $$$$ ZINC00703089 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 9.6173 3.9266 6.7974 C 0 0 0 0 0 0 8.3401 3.1803 7.1993 C 0 0 1 0 0 0 8.4965 2.6748 8.1531 H 0 0 0 0 0 0 7.0984 4.1059 7.2965 C 0 0 0 0 0 0 6.1914 3.5016 6.2824 C 0 0 0 0 0 0 4.9026 3.9155 5.9062 C 0 0 0 0 0 0 4.2206 3.1838 4.9011 C 0 0 0 0 0 0 4.8688 2.0669 4.2994 C 0 0 0 0 0 0 6.1666 1.6746 4.6982 C 0 0 0 0 0 0 6.8121 2.4133 5.7010 C 0 0 0 0 0 0 8.0596 2.1795 6.2044 O 0 0 0 0 0 0 2.8621 3.6470 4.4833 C 0 0 0 0 0 0 2.4243 4.7562 4.8026 O 0 0 0 0 0 0 2.0298 2.7192 3.5693 C 0 0 1 0 0 0 0.5722 2.8334 3.9687 C 0 0 0 0 0 0 -0.1281 3.7624 2.9816 C 0 0 0 0 0 0 -1.2516 4.2452 3.1264 O 0 0 0 0 0 0 0.7132 3.9304 1.9436 N 0 0 0 0 0 0 1.9577 3.1626 2.0835 C 0 0 1 0 0 0 1.8128 2.2630 1.4811 H 0 0 0 0 0 0 3.2252 3.8357 1.5485 C 0 0 0 0 0 0 3.3942 5.2350 1.6091 C 0 0 0 0 0 0 4.5804 5.8270 1.1419 C 0 0 0 0 0 0 5.6233 5.0297 0.6102 C 0 0 0 0 0 0 5.4628 3.6270 0.5495 C 0 0 0 0 0 0 4.2595 3.0407 1.0141 C 0 0 0 0 0 0 6.5136 2.8994 0.0306 O 0 0 0 0 0 0 6.4705 1.4842 0.1238 C 0 0 0 0 0 0 6.8151 5.5411 0.1418 O 0 0 0 0 0 0 7.0646 6.9336 0.2800 C 0 0 0 0 0 0 8.4445 7.3274 -0.2181 C 0 0 0 0 0 0 8.7280 8.6820 -0.4929 C 0 0 0 0 0 0 10.0083 9.0635 -0.9407 C 0 0 0 0 0 0 11.0133 8.0919 -1.1115 C 0 0 0 0 0 0 10.7379 6.7393 -0.8324 C 0 0 0 0 0 0 9.4578 6.3582 -0.3846 C 0 0 0 0 0 0 0.3521 4.4915 0.6345 C 0 0 0 0 0 0 -0.9694 4.0249 0.1121 C 0 0 0 0 0 0 -2.1021 4.6646 -0.3078 C 0 0 0 0 0 0 -3.0170 3.6456 -0.6922 C 0 0 0 0 0 0 -2.3720 2.4600 -0.4828 C 0 0 0 0 0 0 -1.1189 2.6741 0.0027 O 0 0 0 0 0 0 0.0500 2.2150 4.8993 O 0 0 0 0 0 0 9.4991 4.4114 5.8278 H 0 0 0 0 0 0 9.8742 4.6922 7.5295 H 0 0 0 0 0 0 10.4597 3.2388 6.7234 H 0 0 0 0 0 0 6.6418 4.0725 8.2860 H 0 0 0 0 0 0 7.3206 5.1422 7.0402 H 0 0 0 0 0 0 4.4481 4.7774 6.3753 H 0 0 0 0 0 0 4.4024 1.4989 3.5110 H 0 0 0 0 0 0 6.6612 0.8309 4.2400 H 0 0 0 0 0 0 2.6257 5.8669 2.0324 H 0 0 0 0 0 0 4.6691 6.9000 1.2110 H 0 0 0 0 0 0 4.1173 1.9724 0.9722 H 0 0 0 0 0 0 7.4081 1.0723 -0.2493 H 0 0 0 0 0 0 6.3545 1.1552 1.1576 H 0 0 0 0 0 0 5.6647 1.0699 -0.4832 H 0 0 0 0 0 0 6.3210 7.4979 -0.2848 H 0 0 0 0 0 0 6.9908 7.2261 1.3285 H 0 0 0 0 0 0 7.9623 9.4325 -0.3616 H 0 0 0 0 0 0 10.2197 10.1016 -1.1526 H 0 0 0 0 0 0 11.9953 8.3835 -1.4551 H 0 0 0 0 0 0 11.5076 5.9922 -0.9610 H 0 0 0 0 0 0 9.2549 5.3181 -0.1707 H 0 0 0 0 0 0 1.1193 4.2614 -0.1051 H 0 0 0 0 0 0 0.3381 5.5777 0.7285 H 0 0 0 0 0 0 -2.2576 5.7336 -0.3253 H 0 0 0 0 0 0 -4.0225 3.7647 -1.0693 H 0 0 0 0 0 0 -2.6459 1.4234 -0.6177 H 0 0 0 0 0 0 2.3413 1.6826 3.6726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 70 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 2 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 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 42 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 M END > ZINC00703089 > 2_S_11_4_1_3 > 14_S_15_12_19_70 > 19_R_18_21_14_20 > 35.0743 > 5.21753e-05 > 1 > 2_S_11_4_1_3 > 14_S_15_12_19_70 > 19_R_18_21_14_20 $$$$ ZINC00703093 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 0.1582 5.2600 -1.6034 C 0 0 0 0 0 0 0.9890 4.9665 -2.7160 O 0 0 0 0 0 0 2.1015 4.1769 -2.5112 C 0 0 0 0 0 0 2.5879 3.8303 -1.2262 C 0 0 0 0 0 0 3.7285 3.0156 -1.0773 C 0 0 0 0 0 0 4.3864 2.5369 -2.2299 C 0 0 0 0 0 0 3.9176 2.8829 -3.5096 C 0 0 0 0 0 0 2.7757 3.7075 -3.6611 C 0 0 0 0 0 0 2.2627 4.0881 -4.8835 O 0 0 0 0 0 0 2.8650 3.5828 -6.0676 C 0 0 0 0 0 0 2.1629 4.0609 -7.3271 C 0 0 0 0 0 0 0.8723 4.6308 -7.2666 C 0 0 0 0 0 0 0.2288 5.0575 -8.4449 C 0 0 0 0 0 0 0.8699 4.9128 -9.6903 C 0 0 0 0 0 0 2.1545 4.3397 -9.7571 C 0 0 0 0 0 0 2.7980 3.9133 -8.5785 C 0 0 0 0 0 0 4.2267 2.6634 0.3248 C 0 0 1 0 0 0 3.8067 3.3486 1.0632 H 0 0 0 0 0 0 3.9423 1.2449 0.7594 C 0 0 0 0 0 0 5.0876 0.5800 0.9563 C 0 0 0 0 0 0 6.2007 1.4644 0.7296 C 0 0 0 0 0 0 7.3849 1.1468 0.8061 O 0 0 0 0 0 0 5.6898 2.6780 0.4233 N 0 0 0 0 0 0 6.3943 3.9570 0.2720 C 0 0 0 0 0 0 7.6387 4.0974 1.0890 C 0 0 0 0 0 0 8.9604 4.2623 0.7810 C 0 0 0 0 0 0 9.6536 4.3345 2.0210 C 0 0 0 0 0 0 8.7019 4.2125 2.9931 C 0 0 0 0 0 0 7.4662 4.0719 2.4408 O 0 0 0 0 0 0 5.2746 -0.7005 1.3074 O 0 0 0 0 0 0 2.5522 0.7572 0.9594 C 0 0 0 0 0 0 1.6402 1.1548 0.2355 O 0 0 0 0 0 0 2.2564 -0.2063 2.0615 C 0 0 0 0 0 0 2.9889 -0.2175 3.2727 C 0 0 0 0 0 0 2.6697 -1.1346 4.2929 C 0 0 0 0 0 0 1.6119 -2.0462 4.1233 C 0 0 0 0 0 0 0.8795 -2.0522 2.9082 C 0 0 0 0 0 0 1.1954 -1.1255 1.8971 C 0 0 0 0 0 0 -0.1470 -2.9439 2.6964 O 0 0 0 0 0 0 -0.1609 -4.0475 3.5946 C 0 0 0 0 0 0 0.0388 -3.5412 5.0316 C 0 0 0 0 0 0 1.3142 -2.9195 5.1443 O 0 0 0 0 0 0 0.6679 5.9040 -0.8859 H 0 0 0 0 0 0 -0.7291 5.7904 -1.9486 H 0 0 0 0 0 0 -0.1757 4.3503 -1.1019 H 0 0 0 0 0 0 2.0877 4.1766 -0.3355 H 0 0 0 0 0 0 5.2557 1.9010 -2.1470 H 0 0 0 0 0 0 4.4532 2.4989 -4.3634 H 0 0 0 0 0 0 3.9075 3.9015 -6.1150 H 0 0 0 0 0 0 2.8415 2.4920 -6.0635 H 0 0 0 0 0 0 0.3722 4.7438 -6.3148 H 0 0 0 0 0 0 -0.7575 5.4952 -8.3907 H 0 0 0 0 0 0 0.3755 5.2402 -10.5935 H 0 0 0 0 0 0 2.6460 4.2266 -10.7125 H 0 0 0 0 0 0 3.7824 3.4723 -8.6365 H 0 0 0 0 0 0 6.6424 4.0774 -0.7827 H 0 0 0 0 0 0 5.7171 4.7757 0.5169 H 0 0 0 0 0 0 9.3781 4.3156 -0.2139 H 0 0 0 0 0 0 10.7149 4.4563 2.1819 H 0 0 0 0 0 0 8.7291 4.2041 4.0733 H 0 0 0 0 0 0 6.2159 -0.8273 1.3435 H 0 0 0 0 0 0 3.7973 0.4793 3.4370 H 0 0 0 0 0 0 3.2310 -1.1352 5.2156 H 0 0 0 0 0 0 0.6206 -1.1313 0.9815 H 0 0 0 0 0 0 -1.1157 -4.5653 3.5028 H 0 0 0 0 0 0 0.6205 -4.7580 3.3212 H 0 0 0 0 0 0 -0.7444 -2.8327 5.3055 H 0 0 0 0 0 0 -0.0135 -4.3701 5.7376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 30 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 56 1 0 0 0 24 57 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC00703093 > 17_S_23_19_5_18 > 40.4924 > 7.36787e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00703093 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 1.0676 4.2552 0.2956 C 0 0 0 0 0 0 1.5729 4.1345 -1.0249 O 0 0 0 0 0 0 2.7743 3.4830 -1.2121 C 0 0 0 0 0 0 3.5562 2.9460 -0.1605 C 0 0 0 0 0 0 4.7583 2.2571 -0.4312 C 0 0 0 0 0 0 5.2127 2.1450 -1.7621 C 0 0 0 0 0 0 4.4427 2.6756 -2.8126 C 0 0 0 0 0 0 3.2185 3.3230 -2.5414 C 0 0 0 0 0 0 2.4338 3.8006 -3.5589 O 0 0 0 0 0 0 2.0039 2.8139 -4.4900 C 0 0 0 0 0 0 0.5286 2.9371 -4.8320 C 0 0 0 0 0 0 -0.3184 3.7999 -4.1021 C 0 0 0 0 0 0 -1.6903 3.8773 -4.4114 C 0 0 0 0 0 0 -2.2234 3.0921 -5.4517 C 0 0 0 0 0 0 -1.3836 2.2293 -6.1822 C 0 0 0 0 0 0 -0.0116 2.1516 -5.8717 C 0 0 0 0 0 0 5.5150 1.5926 0.7144 C 0 0 1 0 0 0 5.0046 1.7872 1.6594 H 0 0 0 0 0 0 5.6435 0.0851 0.5672 C 0 0 0 0 0 0 7.0644 -0.2293 0.6484 C 0 0 0 0 0 0 7.8195 1.0891 0.8030 C 0 0 0 0 0 0 9.0447 1.2028 0.8563 O 0 0 0 0 0 0 6.8943 2.0693 0.8368 N 0 0 0 0 0 0 7.1192 3.4916 1.1225 C 0 0 0 0 0 0 8.1648 3.7624 2.1565 C 0 0 0 0 0 0 9.3402 4.4603 2.1557 C 0 0 0 0 0 0 9.8770 4.3398 3.4674 C 0 0 0 0 0 0 8.9861 3.5812 4.1719 C 0 0 0 0 0 0 7.9322 3.2256 3.3877 O 0 0 0 0 0 0 7.5738 -1.3526 0.5929 O 0 0 0 0 0 0 4.6560 -0.8235 0.3845 C 0 0 0 0 0 0 4.8745 -2.1445 0.2769 O 0 0 0 0 0 0 3.2438 -0.4494 0.2761 C 0 0 0 0 0 0 2.4885 -0.1264 1.4220 C 0 0 0 0 0 0 1.1580 0.3167 1.2882 C 0 0 0 0 0 0 0.5771 0.4441 0.0116 C 0 0 0 0 0 0 1.3160 0.0647 -1.1394 C 0 0 0 0 0 0 2.6414 -0.3837 -0.9969 C 0 0 0 0 0 0 0.7771 0.1555 -2.4029 O 0 0 0 0 0 0 -0.6333 0.3468 -2.4324 C 0 0 0 0 0 0 -1.0332 1.4094 -1.3976 C 0 0 0 0 0 0 -0.7000 0.9445 -0.0935 O 0 0 0 0 0 0 1.7390 4.8379 0.9273 H 0 0 0 0 0 0 0.1093 4.7733 0.2659 H 0 0 0 0 0 0 0.8979 3.2791 0.7504 H 0 0 0 0 0 0 3.2242 3.0196 0.8630 H 0 0 0 0 0 0 6.1328 1.6271 -1.9912 H 0 0 0 0 0 0 4.7826 2.5725 -3.8323 H 0 0 0 0 0 0 2.5918 2.9187 -5.4022 H 0 0 0 0 0 0 2.1678 1.7997 -4.1189 H 0 0 0 0 0 0 0.0810 4.4011 -3.2971 H 0 0 0 0 0 0 -2.3316 4.5410 -3.8499 H 0 0 0 0 0 0 -3.2755 3.1533 -5.6905 H 0 0 0 0 0 0 -1.7915 1.6262 -6.9804 H 0 0 0 0 0 0 0.6272 1.4828 -6.4301 H 0 0 0 0 0 0 7.4020 3.9775 0.1882 H 0 0 0 0 0 0 6.1858 3.9608 1.4348 H 0 0 0 0 0 0 9.7669 4.9837 1.3124 H 0 0 0 0 0 0 10.8012 4.7514 3.8465 H 0 0 0 0 0 0 8.9500 3.2171 5.1886 H 0 0 0 0 0 0 5.8109 -2.2964 0.3498 H 0 0 0 0 0 0 2.9343 -0.1983 2.4031 H 0 0 0 0 0 0 0.5860 0.5853 2.1637 H 0 0 0 0 0 0 3.2108 -0.6429 -1.8769 H 0 0 0 0 0 0 -0.9274 0.6624 -3.4331 H 0 0 0 0 0 0 -1.1386 -0.5987 -2.2312 H 0 0 0 0 0 0 -0.5251 2.3539 -1.5956 H 0 0 0 0 0 0 -2.1048 1.6028 -1.4446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 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 31 2 0 0 0 20 21 1 0 0 0 20 30 2 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 56 1 0 0 0 24 57 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC00703093 > 17_S_23_19_5_18 > 45.0144 > 8.80217e-05 > 1 > 17_S_23_19_5_18 $$$$ ZINC00703093 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -0.5090 1.2192 -3.5700 C 0 0 0 0 0 0 0.3923 2.1393 -4.1664 O 0 0 0 0 0 0 1.6279 2.3278 -3.5823 C 0 0 0 0 0 0 2.0232 1.7123 -2.3687 C 0 0 0 0 0 0 3.2998 1.9445 -1.8172 C 0 0 0 0 0 0 4.1967 2.7971 -2.4968 C 0 0 0 0 0 0 3.8125 3.4148 -3.7003 C 0 0 0 0 0 0 2.5275 3.1881 -4.2512 C 0 0 0 0 0 0 2.0858 3.7597 -5.4258 O 0 0 0 0 0 0 2.9528 4.6380 -6.1313 C 0 0 0 0 0 0 2.3191 5.1949 -7.3950 C 0 0 0 0 0 0 0.9415 5.0239 -7.6555 C 0 0 0 0 0 0 0.3696 5.5555 -8.8280 C 0 0 0 0 0 0 1.1703 6.2635 -9.7449 C 0 0 0 0 0 0 2.5435 6.4406 -9.4881 C 0 0 0 0 0 0 3.1153 5.9087 -8.3155 C 0 0 0 0 0 0 3.6715 1.2415 -0.5124 C 0 0 1 0 0 0 2.7972 1.2841 0.1398 H 0 0 0 0 0 0 4.0896 -0.2230 -0.7748 C 0 0 1 0 0 0 5.5820 -0.1940 -0.5156 C 0 0 0 0 0 0 5.9296 1.1237 0.1668 C 0 0 0 0 0 0 7.0408 1.4311 0.5971 O 0 0 0 0 0 0 4.7993 1.8535 0.1992 N 0 0 0 0 0 0 4.5725 3.0968 0.9475 C 0 0 0 0 0 0 5.2291 3.1412 2.2903 C 0 0 0 0 0 0 6.0837 4.0172 2.8995 C 0 0 0 0 0 0 6.3452 3.4858 4.1929 C 0 0 0 0 0 0 5.6254 2.3283 4.2780 C 0 0 0 0 0 0 4.9305 2.1101 3.1290 O 0 0 0 0 0 0 6.3690 -1.0947 -0.8133 O 0 0 0 0 0 0 3.4036 -1.2361 0.1574 C 0 0 0 0 0 0 2.6906 -2.1076 -0.3347 O 0 0 0 0 0 0 3.5047 -1.0390 1.6257 C 0 0 0 0 0 0 4.6472 -1.4565 2.3440 C 0 0 0 0 0 0 4.7177 -1.2581 3.7365 C 0 0 0 0 0 0 3.6462 -0.6568 4.4235 C 0 0 0 0 0 0 2.4739 -0.2891 3.7128 C 0 0 0 0 0 0 2.4105 -0.4831 2.3210 C 0 0 0 0 0 0 1.3922 0.2690 4.3537 O 0 0 0 0 0 0 1.4044 0.1139 5.7685 C 0 0 0 0 0 0 2.7990 0.4642 6.3105 C 0 0 0 0 0 0 3.7579 -0.4436 5.7784 O 0 0 0 0 0 0 -0.8028 1.5404 -2.5699 H 0 0 0 0 0 0 -1.4136 1.1606 -4.1751 H 0 0 0 0 0 0 -0.0818 0.2167 -3.5193 H 0 0 0 0 0 0 1.3519 1.0511 -1.8427 H 0 0 0 0 0 0 5.1888 2.9916 -2.1156 H 0 0 0 0 0 0 4.5278 4.0600 -4.1862 H 0 0 0 0 0 0 3.2291 5.4805 -5.4956 H 0 0 0 0 0 0 3.8649 4.1091 -6.4123 H 0 0 0 0 0 0 0.3180 4.4826 -6.9577 H 0 0 0 0 0 0 -0.6844 5.4188 -9.0224 H 0 0 0 0 0 0 0.7308 6.6706 -10.6441 H 0 0 0 0 0 0 3.1581 6.9845 -10.1907 H 0 0 0 0 0 0 4.1692 6.0490 -8.1239 H 0 0 0 0 0 0 4.9435 3.9235 0.3412 H 0 0 0 0 0 0 3.5036 3.2720 1.0722 H 0 0 0 0 0 0 6.4826 4.9219 2.4644 H 0 0 0 0 0 0 6.9851 3.8939 4.9617 H 0 0 0 0 0 0 5.5014 1.5746 5.0427 H 0 0 0 0 0 0 3.9059 -0.5137 -1.8090 H 0 0 0 0 0 0 5.4786 -1.9263 1.8358 H 0 0 0 0 0 0 5.6015 -1.5579 4.2806 H 0 0 0 0 0 0 1.5114 -0.2025 1.7914 H 0 0 0 0 0 0 0.6514 0.7719 6.2024 H 0 0 0 0 0 0 1.1312 -0.9090 6.0320 H 0 0 0 0 0 0 3.0705 1.4877 6.0476 H 0 0 0 0 0 0 2.8129 0.3949 7.3983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 61 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 30 2 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 56 1 0 0 0 24 57 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 31 33 1 0 0 0 31 32 2 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC00703093 > 17_R_23_5_19_18 > 19_R_20_31_17_61 > 30.4175 > 7.81328e-05 > 1 > 17_R_23_5_19_18 > 19_R_20_31_17_61 $$$$ ZINC00704101 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.5140 -0.6800 0.2181 C 0 0 0 0 0 0 3.2554 0.8130 0.3321 C 0 0 0 0 0 0 1.8770 1.2680 0.8618 C 0 0 1 0 0 0 1.5740 2.7662 0.5609 C 0 0 2 0 0 0 1.1585 2.8277 -0.4447 H 0 0 0 0 0 0 2.8452 3.5994 0.4444 C 0 0 0 0 0 0 4.0365 3.0152 0.1929 C 0 0 0 0 0 0 4.1941 1.6314 0.0527 N 0 0 0 0 0 0 5.5385 3.9426 0.0261 S 0 0 0 0 0 0 6.7767 2.7148 -0.5032 C 0 0 0 0 0 0 8.1768 3.3019 -0.7140 C 0 0 0 0 0 0 8.3937 4.4937 -0.4894 O 0 0 0 0 0 0 9.2404 2.3660 -1.1883 C 0 0 0 0 0 0 8.9862 0.9959 -1.4400 C 0 0 0 0 0 0 10.0162 0.1442 -1.8873 C 0 0 0 0 0 0 11.3253 0.6437 -2.0928 C 0 0 0 0 0 0 11.5758 2.0057 -1.8412 C 0 0 0 0 0 0 10.5483 2.8589 -1.3948 C 0 0 0 0 0 0 12.3885 -0.1168 -2.5271 O 0 0 0 0 0 0 12.1623 -1.4913 -2.8018 C 0 0 0 0 0 0 2.7302 5.0183 0.5913 C 0 0 0 0 0 0 2.6013 6.1611 0.7288 N 0 0 0 0 0 0 0.5683 3.3425 1.5677 C 0 0 0 0 0 0 0.9930 3.5937 2.8937 C 0 0 0 0 0 0 0.0964 4.1010 3.8525 C 0 0 0 0 0 0 -1.2395 4.3593 3.4977 C 0 0 0 0 0 0 -1.6753 4.1073 2.1840 C 0 0 0 0 0 0 -0.7834 3.6015 1.2187 C 0 0 0 0 0 0 -1.3915 3.2989 -0.3695 Cl 0 0 0 0 0 0 0.7103 0.3836 0.3726 C 0 0 0 0 0 0 0.6573 0.0151 -0.8001 O 0 0 0 0 0 0 -0.2142 0.0829 1.2996 N 0 0 0 0 0 0 -1.4546 -0.5847 1.1516 C 0 0 0 0 0 0 -1.7383 -1.5039 0.1146 C 0 0 0 0 0 0 -2.9981 -2.1270 0.0516 C 0 0 0 0 0 0 -3.9733 -1.8417 1.0243 C 0 0 0 0 0 0 -3.6901 -0.9356 2.0642 C 0 0 0 0 0 0 -2.4253 -0.3009 2.1375 C 0 0 0 0 0 0 -2.0663 0.5940 3.1266 O 0 0 0 0 0 0 -3.0721 1.0350 4.0263 C 0 0 0 0 0 0 3.1414 -1.0558 -0.7354 H 0 0 0 0 0 0 4.5827 -0.8896 0.2698 H 0 0 0 0 0 0 3.0252 -1.2246 1.0259 H 0 0 0 0 0 0 1.9541 1.1476 1.9427 H 0 0 0 0 0 0 6.8366 1.9295 0.2496 H 0 0 0 0 0 0 6.4370 2.2613 -1.4338 H 0 0 0 0 0 0 8.0043 0.5698 -1.2979 H 0 0 0 0 0 0 9.7755 -0.8924 -2.0666 H 0 0 0 0 0 0 12.5699 2.4004 -1.9939 H 0 0 0 0 0 0 10.7724 3.9010 -1.2113 H 0 0 0 0 0 0 11.4245 -1.6234 -3.5943 H 0 0 0 0 0 0 13.0927 -1.9483 -3.1388 H 0 0 0 0 0 0 11.8362 -2.0276 -1.9097 H 0 0 0 0 0 0 2.0163 3.4039 3.1858 H 0 0 0 0 0 0 0.4353 4.2982 4.8600 H 0 0 0 0 0 0 -1.9291 4.7534 4.2300 H 0 0 0 0 0 0 -2.7017 4.3030 1.9102 H 0 0 0 0 0 0 -0.1184 0.5362 2.1968 H 0 0 0 0 0 0 -1.0042 -1.7448 -0.6396 H 0 0 0 0 0 0 -3.2139 -2.8242 -0.7452 H 0 0 0 0 0 0 -4.9404 -2.3209 0.9739 H 0 0 0 0 0 0 -4.4608 -0.7468 2.7952 H 0 0 0 0 0 0 -2.6527 1.7896 4.6916 H 0 0 0 0 0 0 -3.9089 1.4923 3.4962 H 0 0 0 0 0 0 -3.4391 0.2163 4.6465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 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 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 3 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 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC00704101 > 4_R_23_6_3_5 > 42.551 > 0.000112499 > 1 > 3_R_30_2_4_44 > 4_R_23_6_3_5 $$$$ ZINC00708726 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -9.9037 8.0437 -1.6637 C 0 0 0 0 0 0 -10.4912 7.5157 -0.3695 C 0 0 0 0 0 0 -9.8670 6.9135 0.6449 C 0 0 0 0 0 0 -10.8432 6.6349 1.6913 C 0 0 0 0 0 0 -10.6435 6.1914 2.8224 O 0 0 0 0 0 0 -12.0286 7.0488 1.1831 N 0 0 0 0 0 0 -11.8319 7.5933 -0.0949 N 0 0 0 0 0 0 -12.8585 7.1916 -1.0542 C 0 0 0 0 0 0 -13.2631 7.1671 1.8887 C 0 0 0 0 0 0 -14.0657 8.3200 1.7265 C 0 0 0 0 0 0 -15.2961 8.4341 2.4028 C 0 0 0 0 0 0 -15.7362 7.3955 3.2452 C 0 0 0 0 0 0 -14.9445 6.2433 3.4116 C 0 0 0 0 0 0 -13.7143 6.1285 2.7354 C 0 0 0 0 0 0 -8.4933 6.6873 0.7230 N 0 0 0 0 0 0 -7.9110 5.5486 1.1279 C 0 0 0 0 0 0 -8.5280 4.5139 1.3697 O 0 0 0 0 0 0 -6.3913 5.5529 1.2524 C 0 0 0 0 0 0 -5.5631 6.9519 0.4214 S 0 0 0 0 0 0 -3.8646 6.6871 0.8770 C 0 0 0 0 0 0 -3.5801 5.5265 1.4769 N 0 0 0 0 0 0 -2.2499 5.4575 1.7764 C 0 0 0 0 0 0 -1.3200 6.4890 1.4823 C 0 0 0 0 0 0 -0.0462 6.0316 1.9660 C 0 0 0 0 0 0 1.2633 6.5648 1.9906 C 0 0 0 0 0 0 2.3294 5.8444 2.5624 C 0 0 0 0 0 0 2.1014 4.5739 3.1219 C 0 0 0 0 0 0 0.8076 4.0211 3.1090 C 0 0 0 0 0 0 -0.2634 4.7382 2.5351 C 0 0 0 0 0 0 -1.6138 4.3911 2.4090 N 0 0 0 0 0 0 -2.2531 3.1664 2.8541 C 0 0 0 0 0 0 -2.8948 3.3394 4.2374 C 0 0 0 0 0 0 -3.6256 2.0881 4.6813 C 0 0 0 0 0 0 -4.9731 1.8910 4.3123 C 0 0 0 0 0 0 -5.6533 0.7264 4.7169 C 0 0 0 0 0 0 -4.9891 -0.2450 5.4906 C 0 0 0 0 0 0 -3.6439 -0.0512 5.8600 C 0 0 0 0 0 0 -2.9622 1.1134 5.4561 C 0 0 0 0 0 0 -1.7331 7.6080 0.8707 N 0 0 0 0 0 0 -3.0403 7.6983 0.5651 N 0 0 0 0 0 0 -9.0827 8.7291 -1.4526 H 0 0 0 0 0 0 -9.5172 7.2207 -2.2653 H 0 0 0 0 0 0 -10.6460 8.5840 -2.2513 H 0 0 0 0 0 0 -13.6416 7.9477 -1.1098 H 0 0 0 0 0 0 -12.4424 7.0702 -2.0544 H 0 0 0 0 0 0 -13.3199 6.2424 -0.7769 H 0 0 0 0 0 0 -13.7337 9.1273 1.0902 H 0 0 0 0 0 0 -15.9002 9.3210 2.2783 H 0 0 0 0 0 0 -16.6785 7.4837 3.7669 H 0 0 0 0 0 0 -15.2774 5.4462 4.0604 H 0 0 0 0 0 0 -13.1155 5.2388 2.8728 H 0 0 0 0 0 0 -7.8850 7.4274 0.4087 H 0 0 0 0 0 0 -6.0111 4.6163 0.8431 H 0 0 0 0 0 0 -6.1430 5.5653 2.3140 H 0 0 0 0 0 0 1.4426 7.5413 1.5640 H 0 0 0 0 0 0 3.3231 6.2691 2.5721 H 0 0 0 0 0 0 2.9206 4.0229 3.5613 H 0 0 0 0 0 0 0.6439 3.0453 3.5421 H 0 0 0 0 0 0 -3.0108 2.8885 2.1200 H 0 0 0 0 0 0 -1.5207 2.3595 2.8644 H 0 0 0 0 0 0 -2.1344 3.5977 4.9755 H 0 0 0 0 0 0 -3.6004 4.1715 4.2212 H 0 0 0 0 0 0 -5.4926 2.6302 3.7184 H 0 0 0 0 0 0 -6.6860 0.5799 4.4340 H 0 0 0 0 0 0 -5.5126 -1.1375 5.8015 H 0 0 0 0 0 0 -3.1356 -0.7963 6.4548 H 0 0 0 0 0 0 -1.9306 1.2534 5.7452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 8 45 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 40 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 30 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 2 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 30 1 0 0 0 30 31 1 0 0 0 31 32 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 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 M END > ZINC00708726 > 27.128 > 0.000107673 > 1 $$$$ ZINC00712357 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.6350 0.2352 3.3704 C 0 0 0 0 0 0 0.6231 1.1304 2.2690 O 0 0 0 0 0 0 1.2586 0.7502 1.1046 C 0 0 0 0 0 0 1.7924 -0.5448 0.8842 C 0 0 0 0 0 0 2.4103 -0.8766 -0.3414 C 0 0 0 0 0 0 2.4892 0.0981 -1.3611 C 0 0 0 0 0 0 1.9643 1.3862 -1.1524 C 0 0 0 0 0 0 1.3670 1.7189 0.0793 C 0 0 0 0 0 0 0.8421 2.9747 0.2515 O 0 0 0 0 0 0 1.5151 3.8843 0.9955 C 0 0 0 0 0 0 2.6319 3.6897 1.4825 O 0 0 0 0 0 0 0.7680 5.1656 1.1552 C 0 0 0 0 0 0 -0.5310 5.3539 0.5986 C 0 0 0 0 0 0 -1.2234 6.5762 0.7610 C 0 0 0 0 0 0 -0.5910 7.5959 1.4874 C 0 0 0 0 0 0 0.6643 7.4238 2.0305 C 0 0 0 0 0 0 1.3732 6.2215 1.8844 C 0 0 0 0 0 0 1.0386 8.5562 2.6775 O 0 0 0 0 0 0 -0.0285 9.4565 2.5241 C 0 0 0 0 0 0 -1.0456 8.8413 1.7756 O 0 0 0 0 0 0 2.9518 -2.2322 -0.5296 C 0 0 0 0 0 0 3.4968 -2.6027 -1.6326 N 0 0 0 0 0 0 3.9651 -3.8722 -1.6981 N 0 0 0 0 0 0 4.5503 -4.4162 -2.7752 C 0 0 0 0 0 0 4.7234 -3.8138 -3.8338 O 0 0 0 0 0 0 5.0129 -5.8689 -2.6397 C 0 0 0 0 0 0 4.7005 -6.3569 -1.3340 O 0 0 0 0 0 0 5.0424 -7.6566 -1.0169 C 0 0 0 0 0 0 5.6874 -8.5354 -1.9245 C 0 0 0 0 0 0 6.0113 -9.8510 -1.5440 C 0 0 0 0 0 0 5.6977 -10.3117 -0.2536 C 0 0 0 0 0 0 5.0576 -9.4549 0.6623 C 0 0 0 0 0 0 4.7291 -8.1273 0.2829 C 0 0 0 0 0 0 4.0867 -7.2846 1.2189 C 0 0 0 0 0 0 3.7763 -7.7540 2.5101 C 0 0 0 0 0 0 4.1051 -9.0716 2.8789 C 0 0 0 0 0 0 4.7447 -9.9207 1.9564 C 0 0 0 0 0 0 1.6532 -0.0251 3.6629 H 0 0 0 0 0 0 0.1594 0.7140 4.2264 H 0 0 0 0 0 0 0.0759 -0.6750 3.1502 H 0 0 0 0 0 0 1.7290 -1.3032 1.6487 H 0 0 0 0 0 0 2.9528 -0.1355 -2.3100 H 0 0 0 0 0 0 2.0280 2.1246 -1.9381 H 0 0 0 0 0 0 -1.0133 4.5630 0.0422 H 0 0 0 0 0 0 -2.2077 6.7246 0.3421 H 0 0 0 0 0 0 2.3559 6.1131 2.3209 H 0 0 0 0 0 0 0.3191 10.3500 2.0042 H 0 0 0 0 0 0 -0.4142 9.7366 3.5050 H 0 0 0 0 0 0 2.8774 -2.9302 0.3061 H 0 0 0 0 0 0 3.8676 -4.4498 -0.8756 H 0 0 0 0 0 0 4.5107 -6.4628 -3.4046 H 0 0 0 0 0 0 6.0884 -5.9058 -2.8189 H 0 0 0 0 0 0 5.9481 -8.2278 -2.9254 H 0 0 0 0 0 0 6.5026 -10.5094 -2.2457 H 0 0 0 0 0 0 5.9507 -11.3235 0.0287 H 0 0 0 0 0 0 3.8273 -6.2715 0.9540 H 0 0 0 0 0 0 3.2856 -7.1025 3.2186 H 0 0 0 0 0 0 3.8672 -9.4319 3.8694 H 0 0 0 0 0 0 4.9938 -10.9308 2.2476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 13 44 1 0 0 0 14 15 1 0 0 0 14 45 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 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 21 22 2 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 24 26 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC00712357 > 46.5163 > 0.000118464 > 1 $$$$ ZINC00718004 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.7569 -4.2586 0.1541 C 0 0 0 0 0 0 -6.7447 -2.9022 -0.5561 C 0 0 0 0 0 0 -5.4471 -2.3408 -0.4650 O 0 0 0 0 0 0 -5.2041 -1.1401 -1.0252 C 0 0 0 0 0 0 -6.0586 -0.4845 -1.6243 O 0 0 0 0 0 0 -3.7941 -0.6862 -0.8452 C 0 0 0 0 0 0 -3.3931 0.5575 -1.3811 C 0 0 0 0 0 0 -2.0692 1.0129 -1.2284 C 0 0 0 0 0 0 -1.1156 0.2334 -0.5413 C 0 0 0 0 0 0 -1.5146 -1.0099 0.0045 C 0 0 0 0 0 0 -2.8393 -1.4644 -0.1489 C 0 0 0 0 0 0 0.1947 0.7722 -0.4236 N 0 0 0 0 0 0 1.3398 0.1973 -0.0150 C 0 0 0 0 0 0 1.4477 -0.9718 0.3459 O 0 0 0 0 0 0 2.5867 1.0771 -0.0155 C 0 0 0 0 0 0 2.3318 2.7782 -0.6295 S 0 0 0 0 0 0 3.9311 3.5039 -0.3502 C 0 0 0 0 0 0 4.9223 2.6626 -0.0379 N 0 0 0 0 0 0 6.0874 3.3485 0.1533 C 0 0 0 0 0 0 6.2026 4.7583 0.0325 C 0 0 0 0 0 0 7.5741 5.0758 0.3218 C 0 0 0 0 0 0 8.3334 6.2674 0.3782 C 0 0 0 0 0 0 9.7017 6.2409 0.7092 C 0 0 0 0 0 0 10.3348 5.0167 0.9913 C 0 0 0 0 0 0 9.6014 3.8170 0.9411 C 0 0 0 0 0 0 8.2306 3.8383 0.6076 C 0 0 0 0 0 0 7.3151 2.7850 0.4958 N 0 0 0 0 0 0 7.5702 1.3713 0.7029 C 0 0 0 0 0 0 7.1966 0.9370 2.1267 C 0 0 0 0 0 0 7.3890 -0.5522 2.3319 C 0 0 0 0 0 0 6.3499 -1.4486 2.0038 C 0 0 0 0 0 0 6.5278 -2.8335 2.1861 C 0 0 0 0 0 0 7.7442 -3.3268 2.6962 C 0 0 0 0 0 0 8.7833 -2.4344 3.0242 C 0 0 0 0 0 0 8.6068 -1.0489 2.8425 C 0 0 0 0 0 0 5.1288 5.4920 -0.2920 N 0 0 0 0 0 0 3.9693 4.8377 -0.4862 N 0 0 0 0 0 0 -6.0446 -4.9463 -0.3025 H 0 0 0 0 0 0 -6.4943 -4.1520 1.2069 H 0 0 0 0 0 0 -7.7450 -4.7156 0.1002 H 0 0 0 0 0 0 -7.4720 -2.2304 -0.0978 H 0 0 0 0 0 0 -7.0234 -3.0231 -1.6040 H 0 0 0 0 0 0 -4.1052 1.1712 -1.9154 H 0 0 0 0 0 0 -1.7947 1.9690 -1.6504 H 0 0 0 0 0 0 -0.8267 -1.6358 0.5521 H 0 0 0 0 0 0 -3.1091 -2.4192 0.2786 H 0 0 0 0 0 0 0.3091 1.7309 -0.7206 H 0 0 0 0 0 0 2.9681 1.1193 1.0053 H 0 0 0 0 0 0 3.3478 0.5865 -0.6230 H 0 0 0 0 0 0 7.8507 7.2103 0.1643 H 0 0 0 0 0 0 10.2649 7.1624 0.7474 H 0 0 0 0 0 0 11.3848 4.9984 1.2461 H 0 0 0 0 0 0 10.0977 2.8831 1.1603 H 0 0 0 0 0 0 6.9882 0.8074 -0.0275 H 0 0 0 0 0 0 8.6185 1.1585 0.4949 H 0 0 0 0 0 0 7.7941 1.4852 2.8562 H 0 0 0 0 0 0 6.1552 1.1884 2.3337 H 0 0 0 0 0 0 5.4123 -1.0803 1.6112 H 0 0 0 0 0 0 5.7294 -3.5171 1.9350 H 0 0 0 0 0 0 7.8793 -4.3896 2.8366 H 0 0 0 0 0 0 9.7157 -2.8137 3.4166 H 0 0 0 0 0 0 9.4098 -0.3723 3.0976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 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 37 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 2 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 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 M END > ZINC00718004 > 6.9214 > 0.000110814 > 1 $$$$ ZINC00722102 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 7.1727 1.4976 9.4241 C 0 0 0 0 0 0 6.4298 0.7061 8.5290 C 0 0 0 0 0 0 5.0979 1.0487 8.2239 C 0 0 0 0 0 0 4.4868 2.1830 8.8056 C 0 0 0 0 0 0 5.2469 2.9675 9.7027 C 0 0 0 0 0 0 6.5794 2.6303 10.0112 C 0 0 0 0 0 0 3.0918 2.5403 8.4824 C 0 0 0 0 0 0 2.2072 2.9950 9.4855 C 0 0 0 0 0 0 0.8763 3.3398 9.1772 C 0 0 0 0 0 0 0.3984 3.2447 7.8531 C 0 0 0 0 0 0 1.2736 2.7712 6.8477 C 0 0 0 0 0 0 2.6045 2.4327 7.1612 C 0 0 0 0 0 0 -1.0288 3.6077 7.5435 C 0 0 0 0 0 0 -1.8964 3.4933 8.4092 O 0 0 0 0 0 0 -1.2162 4.1152 6.3142 N 0 0 0 0 0 0 -2.3981 4.4905 5.6052 C 0 0 0 0 0 0 -3.6510 4.6131 6.2590 C 0 0 0 0 0 0 -4.8068 4.9787 5.5475 C 0 0 0 0 0 0 -4.7318 5.2289 4.1690 C 0 0 0 0 0 0 -3.4976 5.1205 3.5055 C 0 0 0 0 0 0 -2.3141 4.7669 4.2022 C 0 0 0 0 0 0 -1.0137 4.6639 3.4277 C 0 0 0 0 0 0 -0.0692 3.9904 3.8482 O 0 0 0 0 0 0 -0.9363 5.3837 2.3117 N 0 0 0 0 0 0 0.1865 5.7005 1.4411 C 0 0 1 0 0 0 1.0773 5.9067 2.0358 H 0 0 0 0 0 0 0.4812 4.5912 0.3985 C 0 0 0 0 0 0 1.5644 3.6139 0.7562 C 0 0 0 0 0 0 2.5948 3.1376 -0.0153 C 0 0 0 0 0 0 3.3440 2.2182 0.7973 C 0 0 0 0 0 0 4.4931 1.4164 0.5999 C 0 0 0 0 0 0 4.9985 0.5962 1.6314 C 0 0 0 0 0 0 4.3618 0.5601 2.8879 C 0 0 0 0 0 0 3.2164 1.3462 3.1128 C 0 0 0 0 0 0 2.7229 2.1599 2.0777 C 0 0 0 0 0 0 1.6507 3.0195 2.0014 N 0 0 0 0 0 0 1.0143 3.2778 2.7599 H 0 0 0 0 0 0 -0.2296 7.0284 0.7944 C 0 0 0 0 0 0 -1.4471 7.3348 0.8727 O 0 0 0 0 0 0 8.1953 1.2385 9.6570 H 0 0 0 0 0 0 6.8796 -0.1641 8.0739 H 0 0 0 0 0 0 4.5381 0.4281 7.5395 H 0 0 0 0 0 0 4.8085 3.8471 10.1510 H 0 0 0 0 0 0 7.1462 3.2453 10.6946 H 0 0 0 0 0 0 2.5456 3.0736 10.5080 H 0 0 0 0 0 0 0.2155 3.6812 9.9617 H 0 0 0 0 0 0 0.9387 2.6599 5.8265 H 0 0 0 0 0 0 3.2595 2.0955 6.3711 H 0 0 0 0 0 0 -0.3788 4.1347 5.7435 H 0 0 0 0 0 0 -3.7588 4.4370 7.3173 H 0 0 0 0 0 0 -5.7512 5.0680 6.0635 H 0 0 0 0 0 0 -5.6168 5.5109 3.6171 H 0 0 0 0 0 0 -3.4721 5.3230 2.4433 H 0 0 0 0 0 0 -1.6775 6.0404 2.0519 H 0 0 0 0 0 0 0.7749 5.0724 -0.5367 H 0 0 0 0 0 0 -0.4371 4.0565 0.1563 H 0 0 0 0 0 0 2.8115 3.4051 -1.0384 H 0 0 0 0 0 0 4.9867 1.4427 -0.3589 H 0 0 0 0 0 0 5.8793 -0.0050 1.4571 H 0 0 0 0 0 0 4.7514 -0.0676 3.6764 H 0 0 0 0 0 0 2.7145 1.3303 4.0672 H 0 0 0 0 0 0 0.6569 7.7042 0.2375 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 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 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 38 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 36 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC00722102 > 25_S_24_38_27_26 > -14.998 > 9.59315e-05 > 1 > 25_S_24_38_27_26 $$$$ ZINC00725583 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 2.8051 -2.6299 1.1500 C 0 0 0 0 0 0 1.5317 -2.0266 0.7459 N 0 0 0 0 0 0 1.4974 -0.6520 0.4197 C 0 0 0 0 0 0 0.3248 -0.1044 0.0455 C 0 0 0 0 0 0 -0.9077 -0.8834 -0.0646 C 0 0 0 0 0 0 -1.9482 -0.3620 -0.4705 O 0 0 0 0 0 0 -0.7898 -2.1928 0.3063 N 0 0 0 0 0 0 0.3920 -2.7879 0.7018 C 0 0 0 0 0 0 0.4395 -3.9811 1.0158 O 0 0 0 0 0 0 -1.9804 -3.0531 0.1326 C 0 0 0 0 0 0 -2.0978 -3.6230 -1.2744 C 0 0 0 0 0 0 -2.8664 -2.9542 -2.2504 C 0 0 0 0 0 0 -2.9602 -3.4729 -3.5564 C 0 0 0 0 0 0 -2.2857 -4.6625 -3.8924 C 0 0 0 0 0 0 -1.5175 -5.3330 -2.9213 C 0 0 0 0 0 0 -1.4235 -4.8144 -1.6154 C 0 0 0 0 0 0 0.5569 1.2518 -0.1882 N 0 0 0 0 0 0 1.8852 1.4147 0.0389 C 0 0 0 0 0 0 2.5103 0.2957 0.4155 N 0 0 0 0 0 0 2.7046 2.9667 -0.1496 S 0 0 0 0 0 0 4.3674 2.4971 0.4494 C 0 0 0 0 0 0 5.3876 3.6358 0.4856 C 0 0 0 0 0 0 6.5363 3.3886 0.8424 O 0 0 0 0 0 0 4.9464 4.8493 0.1094 N 0 0 0 0 0 0 5.6275 6.0948 0.0313 C 0 0 0 0 0 0 4.9613 7.1485 -0.6316 C 0 0 0 0 0 0 5.5604 8.4181 -0.7435 C 0 0 0 0 0 0 6.8324 8.6485 -0.1876 C 0 0 0 0 0 0 7.5018 7.6077 0.4824 C 0 0 0 0 0 0 6.9042 6.3373 0.5952 C 0 0 0 0 0 0 -0.4112 2.2746 -0.5732 C 0 0 0 0 0 0 -1.1913 2.7822 0.6306 C 0 0 0 0 0 0 -2.5716 2.5122 0.7483 C 0 0 0 0 0 0 -3.2945 2.9773 1.8637 C 0 0 0 0 0 0 -2.6427 3.7200 2.8664 C 0 0 0 0 0 0 -1.2676 3.9988 2.7516 C 0 0 0 0 0 0 -0.5444 3.5330 1.6366 C 0 0 0 0 0 0 3.0491 -3.4760 0.5059 H 0 0 0 0 0 0 3.6392 -1.9301 1.0980 H 0 0 0 0 0 0 2.7440 -2.9941 2.1764 H 0 0 0 0 0 0 -1.9890 -3.8788 0.8466 H 0 0 0 0 0 0 -2.8949 -2.5060 0.3704 H 0 0 0 0 0 0 -3.3851 -2.0387 -2.0022 H 0 0 0 0 0 0 -3.5504 -2.9577 -4.3002 H 0 0 0 0 0 0 -2.3585 -5.0612 -4.8939 H 0 0 0 0 0 0 -1.0002 -6.2465 -3.1768 H 0 0 0 0 0 0 -0.8314 -5.3365 -0.8764 H 0 0 0 0 0 0 4.2833 2.0886 1.4570 H 0 0 0 0 0 0 4.7660 1.7036 -0.1837 H 0 0 0 0 0 0 3.9830 4.8484 -0.1920 H 0 0 0 0 0 0 3.9845 6.9922 -1.0654 H 0 0 0 0 0 0 5.0436 9.2162 -1.2564 H 0 0 0 0 0 0 7.2937 9.6221 -0.2727 H 0 0 0 0 0 0 8.4768 7.7813 0.9140 H 0 0 0 0 0 0 7.4461 5.5688 1.1249 H 0 0 0 0 0 0 0.0978 3.1117 -1.0503 H 0 0 0 0 0 0 -1.0826 1.8705 -1.3308 H 0 0 0 0 0 0 -3.0841 1.9417 -0.0135 H 0 0 0 0 0 0 -4.3502 2.7634 1.9492 H 0 0 0 0 0 0 -3.1979 4.0771 3.7219 H 0 0 0 0 0 0 -0.7675 4.5713 3.5195 H 0 0 0 0 0 0 0.5090 3.7579 1.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 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 11 1 0 0 0 10 41 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 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 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 31 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 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 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00725583 > -18.3339 > 0.000102379 > 1 $$$$ ZINC00725583 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.6997 -0.9491 1.5533 C 0 0 0 0 0 0 1.4021 -0.6870 0.9162 N 0 0 0 0 0 0 1.2558 0.3966 0.0252 C 0 0 0 0 0 0 0.0792 0.6637 -0.5642 C 0 0 0 0 0 0 -1.0928 -0.2268 -0.3131 C 0 0 0 0 0 0 -2.1494 -0.0304 -0.9117 O 0 0 0 0 0 0 -0.8761 -1.2340 0.5840 N 0 0 0 0 0 0 0.3288 -1.4870 1.2039 C 0 0 0 0 0 0 0.4672 -2.4095 2.0054 O 0 0 0 0 0 0 -1.9675 -2.2161 0.7662 C 0 0 0 0 0 0 -1.9084 -3.3385 -0.2594 C 0 0 0 0 0 0 -2.6138 -3.2268 -1.4767 C 0 0 0 0 0 0 -2.5384 -4.2551 -2.4357 C 0 0 0 0 0 0 -1.7590 -5.3998 -2.1821 C 0 0 0 0 0 0 -1.0574 -5.5175 -0.9672 C 0 0 0 0 0 0 -1.1319 -4.4898 -0.0075 C 0 0 0 0 0 0 0.2284 1.7971 -1.3299 N 0 0 0 0 0 0 1.5190 2.1883 -1.2269 C 0 0 0 0 0 0 2.2637 3.5958 -2.0070 S 0 0 0 0 0 0 4.0621 3.3256 -2.1383 C 0 0 0 0 0 0 4.7541 3.2279 -0.7796 C 0 0 0 0 0 0 4.6201 2.1846 -0.1331 O 0 0 0 0 0 0 5.4018 4.3194 -0.3435 N 0 0 0 0 0 0 6.1101 4.4936 0.8754 C 0 0 0 0 0 0 6.2402 5.8081 1.3729 C 0 0 0 0 0 0 6.9467 6.0524 2.5664 C 0 0 0 0 0 0 7.5391 4.9853 3.2667 C 0 0 0 0 0 0 7.4294 3.6735 2.7692 C 0 0 0 0 0 0 6.7223 3.4260 1.5765 C 0 0 0 0 0 0 -0.8001 2.5237 -2.0972 C 0 0 0 0 0 0 -1.6354 3.3880 -1.1690 C 0 0 0 0 0 0 -2.9748 3.0426 -0.8889 C 0 0 0 0 0 0 -3.7442 3.8337 -0.0145 C 0 0 0 0 0 0 -3.1813 4.9786 0.5801 C 0 0 0 0 0 0 -1.8498 5.3354 0.2951 C 0 0 0 0 0 0 -1.0794 4.5440 -0.5786 C 0 0 0 0 0 0 3.0363 -1.9651 1.3361 H 0 0 0 0 0 0 3.4880 -0.2713 1.2259 H 0 0 0 0 0 0 2.6192 -0.8559 2.6383 H 0 0 0 0 0 0 -1.9570 -2.6527 1.7672 H 0 0 0 0 0 0 -2.9480 -1.7378 0.7107 H 0 0 0 0 0 0 -3.2236 -2.3578 -1.6824 H 0 0 0 0 0 0 -3.0859 -4.1713 -3.3640 H 0 0 0 0 0 0 -1.7081 -6.1928 -2.9150 H 0 0 0 0 0 0 -0.4690 -6.4023 -0.7686 H 0 0 0 0 0 0 -0.5956 -4.5992 0.9251 H 0 0 0 0 0 0 4.2462 2.4088 -2.6996 H 0 0 0 0 0 0 4.4971 4.1370 -2.7234 H 0 0 0 0 0 0 5.3399 5.1427 -0.9246 H 0 0 0 0 0 0 5.7969 6.6445 0.8518 H 0 0 0 0 0 0 7.0388 7.0608 2.9446 H 0 0 0 0 0 0 8.0854 5.1744 4.1805 H 0 0 0 0 0 0 7.8972 2.8567 3.3003 H 0 0 0 0 0 0 6.6769 2.4112 1.2111 H 0 0 0 0 0 0 -0.3325 3.1435 -2.8633 H 0 0 0 0 0 0 -1.4233 1.8015 -2.6268 H 0 0 0 0 0 0 -3.4270 2.1730 -1.3449 H 0 0 0 0 0 0 -4.7710 3.5676 0.1941 H 0 0 0 0 0 0 -3.7756 5.5899 1.2448 H 0 0 0 0 0 0 -1.4252 6.2239 0.7409 H 0 0 0 0 0 0 -0.0653 4.8422 -0.7974 H 0 0 0 0 0 0 2.1462 1.3414 -0.3948 N 0 3 0 0 0 0 3.1299 1.4507 -0.1214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 62 1 0 0 0 4 5 1 0 0 0 4 17 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 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 30 1 0 0 0 18 19 1 0 0 0 18 62 2 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 22 2 0 0 0 21 23 1 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00725583 > -19.8163 > 8.23935e-05 > 1 $$$$ ZINC00732728 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -5.1711 1.3409 -1.8023 C 0 0 0 0 0 0 -3.8021 1.0572 -2.3966 C 0 0 0 0 0 0 -3.7113 0.4214 -3.6534 C 0 0 0 0 0 0 -2.4536 0.1647 -4.2320 C 0 0 0 0 0 0 -1.2770 0.5516 -3.5629 C 0 0 0 0 0 0 -1.3585 1.1862 -2.3088 C 0 0 0 0 0 0 -2.6145 1.4298 -1.7177 C 0 0 0 0 0 0 -2.6605 2.0265 -0.4390 N 0 0 0 0 0 0 -2.9595 1.4521 0.7748 C 0 0 0 0 0 0 -2.9050 2.4057 1.7494 C 0 0 0 0 0 0 -2.5450 3.5814 1.0241 C 0 0 0 0 0 0 -2.3933 3.3382 -0.2767 N 0 0 0 0 0 0 -2.3270 4.9896 1.5449 C 0 0 0 0 0 0 -0.8813 5.4318 1.2528 C 0 0 0 0 0 0 -3.3242 5.9501 0.8708 C 0 0 0 0 0 0 -2.5547 5.0409 3.0685 C 0 0 0 0 0 0 -3.2194 0.1303 0.9053 N 0 0 0 0 0 0 -4.0017 -0.4881 1.8010 C 0 0 0 0 0 0 -4.5438 0.0900 2.7424 O 0 0 0 0 0 0 -4.2270 -2.0034 1.5796 C 0 0 1 0 0 0 -3.2802 -2.5182 1.7535 H 0 0 0 0 0 0 -5.2917 -2.5393 2.5673 C 0 0 0 0 0 0 -5.6265 -4.0120 2.3919 C 0 0 0 0 0 0 -6.8994 -4.4008 1.9213 C 0 0 0 0 0 0 -7.2003 -5.7648 1.7412 C 0 0 0 0 0 0 -6.2320 -6.7448 2.0321 C 0 0 0 0 0 0 -4.9632 -6.3608 2.5066 C 0 0 0 0 0 0 -4.6609 -4.9974 2.6877 C 0 0 0 0 0 0 -4.6942 -2.2858 0.2166 N 0 0 0 0 0 0 -3.9381 -2.2963 -0.8857 C 0 0 0 0 0 0 -2.7390 -2.0275 -0.8596 O 0 0 0 0 0 0 -4.6294 -2.6781 -2.1618 C 0 0 0 0 0 0 -5.9904 -2.3629 -2.3806 C 0 0 0 0 0 0 -6.6094 -2.6933 -3.6029 C 0 0 0 0 0 0 -5.8817 -3.3349 -4.6322 C 0 0 0 0 0 0 -4.5178 -3.6356 -4.4128 C 0 0 0 0 0 0 -3.8972 -3.3059 -3.1916 C 0 0 0 0 0 0 -6.5322 -3.6770 -5.9140 N 0 3 0 0 0 0 -5.8571 -4.2266 -6.7784 O 0 0 0 0 0 0 -7.7181 -3.3942 -6.0538 O 0 5 0 0 0 0 -5.2254 2.3709 -1.4467 H 0 0 0 0 0 0 -5.9604 1.2030 -2.5412 H 0 0 0 0 0 0 -5.3709 0.6765 -0.9625 H 0 0 0 0 0 0 -4.6059 0.1251 -4.1816 H 0 0 0 0 0 0 -2.3916 -0.3242 -5.1935 H 0 0 0 0 0 0 -0.3120 0.3613 -4.0093 H 0 0 0 0 0 0 -0.4580 1.4835 -1.7913 H 0 0 0 0 0 0 -3.0889 2.2847 2.8063 H 0 0 0 0 0 0 -0.6790 5.4384 0.1809 H 0 0 0 0 0 0 -0.6846 6.4358 1.6288 H 0 0 0 0 0 0 -0.1615 4.7550 1.7141 H 0 0 0 0 0 0 -4.3538 5.6444 1.0591 H 0 0 0 0 0 0 -3.2069 6.9709 1.2343 H 0 0 0 0 0 0 -3.1846 5.9696 -0.2108 H 0 0 0 0 0 0 -1.8668 4.3792 3.5962 H 0 0 0 0 0 0 -2.4037 6.0471 3.4599 H 0 0 0 0 0 0 -3.5696 4.7385 3.3294 H 0 0 0 0 0 0 -2.8771 -0.4603 0.1511 H 0 0 0 0 0 0 -4.9431 -2.3996 3.5924 H 0 0 0 0 0 0 -6.2096 -1.9534 2.4898 H 0 0 0 0 0 0 -7.6540 -3.6597 1.6999 H 0 0 0 0 0 0 -8.1757 -6.0611 1.3830 H 0 0 0 0 0 0 -6.4636 -7.7914 1.8953 H 0 0 0 0 0 0 -4.2213 -7.1132 2.7330 H 0 0 0 0 0 0 -3.6840 -4.7140 3.0525 H 0 0 0 0 0 0 -5.6472 -2.5979 0.1248 H 0 0 0 0 0 0 -6.5682 -1.8512 -1.6247 H 0 0 0 0 0 0 -7.6504 -2.4452 -3.7549 H 0 0 0 0 0 0 -3.9386 -4.1177 -5.1877 H 0 0 0 0 0 0 -2.8488 -3.5294 -3.0462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 17 1 0 0 0 10 11 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 15 1 0 0 0 13 16 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 58 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 20 29 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00732728 > 20_R_29_18_22_21 > -21.504 > 8.81885e-05 > 1 > 20_R_29_18_22_21 $$$$ ZINC00732729 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 3.4039 -5.3022 1.8438 C 0 0 0 0 0 0 3.1631 -3.9952 2.5798 C 0 0 0 0 0 0 3.8691 -3.7326 3.7734 C 0 0 0 0 0 0 3.6488 -2.5360 4.4821 C 0 0 0 0 0 0 2.7127 -1.5975 4.0082 C 0 0 0 0 0 0 2.0042 -1.8515 2.8183 C 0 0 0 0 0 0 2.2338 -3.0399 2.0962 C 0 0 0 0 0 0 1.5409 -3.2436 0.8832 N 0 0 0 0 0 0 2.0130 -3.1705 -0.4070 C 0 0 0 0 0 0 1.0001 -3.4622 -1.2738 C 0 0 0 0 0 0 -0.1042 -3.7047 -0.4024 C 0 0 0 0 0 0 0.2304 -3.5615 0.8789 N 0 0 0 0 0 0 -1.5302 -4.0816 -0.7580 C 0 0 0 0 0 0 -1.8762 -5.4449 -0.1311 C 0 0 0 0 0 0 -2.4958 -2.9982 -0.2431 C 0 0 0 0 0 0 -1.6918 -4.1928 -2.2868 C 0 0 0 0 0 0 3.2887 -2.8197 -0.6918 N 0 0 0 0 0 0 4.0483 -3.1853 -1.7339 C 0 0 0 0 0 0 3.6283 -3.8518 -2.6793 O 0 0 0 0 0 0 5.5317 -2.7459 -1.6848 C 0 0 2 0 0 0 5.5692 -1.6594 -1.7830 H 0 0 0 0 0 0 6.3238 -3.3939 -2.8463 C 0 0 0 0 0 0 7.8089 -3.0679 -2.8527 C 0 0 0 0 0 0 8.2431 -1.7508 -3.1125 C 0 0 0 0 0 0 9.6173 -1.4434 -3.0989 C 0 0 0 0 0 0 10.5627 -2.4512 -2.8286 C 0 0 0 0 0 0 10.1336 -3.7681 -2.5746 C 0 0 0 0 0 0 8.7597 -4.0770 -2.5872 C 0 0 0 0 0 0 6.1712 -3.1457 -0.4251 N 0 0 0 0 0 0 6.0149 -2.5459 0.7593 C 0 0 0 0 0 0 5.2644 -1.5845 0.9121 O 0 0 0 0 0 0 6.8260 -3.0971 1.8953 C 0 0 0 0 0 0 7.1483 -4.4721 1.9661 C 0 0 0 0 0 0 7.8753 -4.9766 3.0630 C 0 0 0 0 0 0 8.2862 -4.1226 4.1130 C 0 0 0 0 0 0 7.9495 -2.7513 4.0434 C 0 0 0 0 0 0 7.2226 -2.2451 2.9476 C 0 0 0 0 0 0 9.0453 -4.6549 5.2636 N 0 3 0 0 0 0 9.3730 -3.8755 6.1525 O 0 0 0 0 0 0 9.3118 -5.8526 5.2758 O 0 5 0 0 0 0 2.4547 -5.7715 1.5813 H 0 0 0 0 0 0 3.9668 -5.1293 0.9273 H 0 0 0 0 0 0 3.9633 -6.0066 2.4595 H 0 0 0 0 0 0 4.5854 -4.4468 4.1528 H 0 0 0 0 0 0 4.1942 -2.3408 5.3941 H 0 0 0 0 0 0 2.5379 -0.6825 4.5550 H 0 0 0 0 0 0 1.2859 -1.1333 2.4503 H 0 0 0 0 0 0 1.0393 -3.4947 -2.3522 H 0 0 0 0 0 0 -1.8023 -5.4099 0.9566 H 0 0 0 0 0 0 -2.8908 -5.7555 -0.3802 H 0 0 0 0 0 0 -1.1941 -6.2218 -0.4774 H 0 0 0 0 0 0 -2.2573 -2.0233 -0.6692 H 0 0 0 0 0 0 -3.5305 -3.2295 -0.4961 H 0 0 0 0 0 0 -2.4381 -2.9007 0.8418 H 0 0 0 0 0 0 -1.0289 -4.9526 -2.7026 H 0 0 0 0 0 0 -2.7114 -4.4649 -2.5606 H 0 0 0 0 0 0 -1.4627 -3.2480 -2.7811 H 0 0 0 0 0 0 3.7782 -2.3130 0.0419 H 0 0 0 0 0 0 6.1970 -4.4781 -2.8330 H 0 0 0 0 0 0 5.9091 -3.0642 -3.8008 H 0 0 0 0 0 0 7.5262 -0.9695 -3.3212 H 0 0 0 0 0 0 9.9469 -0.4335 -3.2972 H 0 0 0 0 0 0 11.6170 -2.2147 -2.8204 H 0 0 0 0 0 0 10.8606 -4.5419 -2.3735 H 0 0 0 0 0 0 8.4449 -5.0930 -2.3966 H 0 0 0 0 0 0 6.8658 -3.8724 -0.4855 H 0 0 0 0 0 0 6.8286 -5.1558 1.1931 H 0 0 0 0 0 0 8.1135 -6.0302 3.1026 H 0 0 0 0 0 0 8.2447 -2.0807 4.8379 H 0 0 0 0 0 0 6.9602 -1.1960 2.9177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 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 17 1 0 0 0 10 11 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 15 1 0 0 0 13 16 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 58 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 20 29 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00732729 > 20_S_29_18_22_21 > -21.504 > 9.12721e-05 > 1 > 20_S_29_18_22_21 $$$$ ZINC00735541 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -8.2232 10.2335 2.5619 C 0 0 0 0 0 0 -9.2806 9.4426 2.0726 C 0 0 0 0 0 0 -9.0329 8.1272 1.6344 C 0 0 0 0 0 0 -7.7256 7.5985 1.6809 C 0 0 0 0 0 0 -6.6694 8.3925 2.1760 C 0 0 0 0 0 0 -6.9180 9.7074 2.6146 C 0 0 0 0 0 0 -7.4572 6.1820 1.2023 C 0 0 0 0 0 0 -7.6707 5.9864 -0.3134 C 0 0 0 0 0 0 -7.3296 4.5483 -0.7397 C 0 0 0 0 0 0 -7.5269 4.3455 -2.2490 C 0 0 0 0 0 0 -6.7542 5.3154 -3.0257 N 0 0 0 0 0 0 -7.0341 6.7095 -2.6752 C 0 0 0 0 0 0 -6.8540 6.9734 -1.1702 C 0 0 0 0 0 0 -6.3135 5.0194 -4.2743 C 0 0 0 0 0 0 -7.2445 4.4553 -5.1758 C 0 0 0 0 0 0 -6.8858 4.1386 -6.4964 C 0 0 0 0 0 0 -5.5717 4.3802 -6.9481 C 0 0 0 0 0 0 -4.6399 4.9479 -6.0591 C 0 0 0 0 0 0 -4.9755 5.2629 -4.7219 C 0 0 0 0 0 0 -3.8764 5.8441 -3.8614 C 0 0 0 0 0 0 -2.9167 6.4305 -4.3636 O 0 0 0 0 0 0 -3.9600 5.6170 -2.5485 N 0 0 0 0 0 0 -3.0060 6.0954 -1.5606 C 0 0 0 0 0 0 -3.3050 5.5924 -0.1573 C 0 0 0 0 0 0 -3.5213 4.2253 0.1002 C 0 0 0 0 0 0 -3.7907 3.8204 1.4183 C 0 0 0 0 0 0 -3.8207 4.7962 2.4287 C 0 0 0 0 0 0 -3.6072 6.1043 2.1927 N 0 0 0 0 0 0 -3.3474 6.4886 0.9287 C 0 0 0 0 0 0 -5.1263 4.1144 -8.2698 N 0 0 0 0 0 0 -5.6689 3.3453 -9.2312 C 0 0 0 0 0 0 -6.7088 2.7033 -9.1031 O 0 0 0 0 0 0 -4.9167 3.2733 -10.5675 C 0 0 0 0 0 0 -3.5175 3.8145 -10.4963 C 0 0 0 0 0 0 -2.3711 3.1391 -10.1595 C 0 0 0 0 0 0 -1.2121 3.9684 -10.1659 C 0 0 0 0 0 0 -1.4901 5.2639 -10.5134 C 0 0 0 0 0 0 -3.1823 5.4910 -10.8512 S 0 0 0 0 0 0 -8.4132 11.2420 2.8994 H 0 0 0 0 0 0 -10.2826 9.8448 2.0342 H 0 0 0 0 0 0 -9.8492 7.5263 1.2609 H 0 0 0 0 0 0 -5.6646 7.9971 2.2250 H 0 0 0 0 0 0 -6.1060 10.3107 2.9938 H 0 0 0 0 0 0 -8.1056 5.5056 1.7603 H 0 0 0 0 0 0 -6.4366 5.9047 1.4679 H 0 0 0 0 0 0 -8.7259 6.1581 -0.5302 H 0 0 0 0 0 0 -7.9517 3.8384 -0.1934 H 0 0 0 0 0 0 -6.2980 4.3177 -0.4748 H 0 0 0 0 0 0 -8.5843 4.4455 -2.4995 H 0 0 0 0 0 0 -7.2335 3.3307 -2.5239 H 0 0 0 0 0 0 -6.3920 7.3824 -3.2461 H 0 0 0 0 0 0 -8.0584 6.9435 -2.9698 H 0 0 0 0 0 0 -7.1519 8.0001 -0.9538 H 0 0 0 0 0 0 -5.8005 6.9060 -0.9039 H 0 0 0 0 0 0 -8.2631 4.2745 -4.8668 H 0 0 0 0 0 0 -7.6420 3.7256 -7.1464 H 0 0 0 0 0 0 -3.6327 5.1395 -6.4027 H 0 0 0 0 0 0 -4.8501 5.2309 -2.2489 H 0 0 0 0 0 0 -3.0022 7.1870 -1.5749 H 0 0 0 0 0 0 -2.0005 5.7748 -1.8396 H 0 0 0 0 0 0 -3.4868 3.4994 -0.6993 H 0 0 0 0 0 0 -3.9658 2.7814 1.6551 H 0 0 0 0 0 0 -4.0244 4.5195 3.4526 H 0 0 0 0 0 0 -3.1812 7.5455 0.7800 H 0 0 0 0 0 0 -4.2374 4.5174 -8.5321 H 0 0 0 0 0 0 -4.8970 2.2341 -10.8969 H 0 0 0 0 0 0 -5.4932 3.8210 -11.3134 H 0 0 0 0 0 0 -2.3241 2.0895 -9.9042 H 0 0 0 0 0 0 -0.2299 3.5898 -9.9194 H 0 0 0 0 0 0 -0.8063 6.0971 -10.6003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 53 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 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 57 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 22 58 1 0 0 0 23 24 1 0 0 0 23 59 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 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 M END > ZINC00735541 > -17.2429 > 7.80553e-05 > 1 $$$$ ZINC00736654 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.5376 -4.6875 9.3761 C 0 0 0 0 0 0 -3.0066 -3.2630 9.1632 C 0 0 0 0 0 0 -2.1043 -2.2818 8.7024 C 0 0 0 0 0 0 -2.5395 -0.9570 8.5068 C 0 0 0 0 0 0 -3.8806 -0.6110 8.7714 C 0 0 0 0 0 0 -4.7853 -1.5909 9.2303 C 0 0 0 0 0 0 -4.3470 -2.9139 9.4281 C 0 0 0 0 0 0 -4.3142 0.7184 8.5979 N 0 0 0 0 0 0 -4.5526 1.6266 9.5537 C 0 0 0 0 0 0 -4.9832 2.7840 9.0379 N 0 0 0 0 0 0 -5.0136 2.5950 7.6612 N 0 0 0 0 0 0 -4.6091 1.3359 7.4442 C 0 0 0 0 0 0 -4.4691 0.5611 5.8653 S 0 0 0 0 0 0 -5.1122 1.9028 4.8259 C 0 0 0 0 0 0 -5.1077 1.4617 3.3755 C 0 0 0 0 0 0 -6.1936 0.7305 2.8545 C 0 0 0 0 0 0 -6.1821 0.3190 1.5089 C 0 0 0 0 0 0 -5.0868 0.6334 0.6809 C 0 0 0 0 0 0 -3.9860 1.3634 1.1953 C 0 0 0 0 0 0 -4.0105 1.7693 2.5445 C 0 0 0 0 0 0 -2.8738 1.7116 0.4605 O 0 0 0 0 0 0 -2.8156 1.3051 -0.8986 C 0 0 0 0 0 0 -4.3901 1.3887 11.0233 C 0 0 1 0 0 0 -4.3267 0.3179 11.2207 H 0 0 0 0 0 0 -3.1166 2.0467 11.5698 C 0 0 0 0 0 0 -5.5546 1.9290 11.7120 N 0 0 2 0 0 0 -6.8108 0.8144 11.9950 S 0 0 0 0 0 0 -7.3727 0.4771 10.6802 O 0 0 0 0 0 0 -6.2634 -0.2420 12.8558 O 0 0 0 0 0 0 -8.0573 1.7037 12.9453 C 0 0 0 0 0 0 -9.2923 1.9040 12.4519 C 0 0 0 0 0 0 -10.3945 2.6094 13.1263 C 0 0 0 0 0 0 -10.2651 3.1494 14.4274 C 0 0 0 0 0 0 -11.3452 3.8202 15.0340 C 0 0 0 0 0 0 -12.5657 3.9594 14.3474 C 0 0 0 0 0 0 -12.7041 3.4263 13.0525 C 0 0 0 0 0 0 -11.6235 2.7557 12.4473 C 0 0 0 0 0 0 -2.1902 -4.8204 10.4009 H 0 0 0 0 0 0 -3.3471 -5.3949 9.1932 H 0 0 0 0 0 0 -1.7183 -4.9342 8.7001 H 0 0 0 0 0 0 -1.0759 -2.5411 8.4951 H 0 0 0 0 0 0 -1.8432 -0.2116 8.1502 H 0 0 0 0 0 0 -5.8155 -1.3328 9.4344 H 0 0 0 0 0 0 -5.0460 -3.6578 9.7831 H 0 0 0 0 0 0 -4.4988 2.7963 4.9499 H 0 0 0 0 0 0 -6.1266 2.1584 5.1351 H 0 0 0 0 0 0 -7.0333 0.4799 3.4871 H 0 0 0 0 0 0 -7.0147 -0.2423 1.1108 H 0 0 0 0 0 0 -5.1144 0.2999 -0.3447 H 0 0 0 0 0 0 -3.1713 2.3208 2.9424 H 0 0 0 0 0 0 -2.8428 0.2185 -0.9910 H 0 0 0 0 0 0 -1.8791 1.6495 -1.3371 H 0 0 0 0 0 0 -3.6306 1.7389 -1.4794 H 0 0 0 0 0 0 -3.1255 3.1256 11.4100 H 0 0 0 0 0 0 -3.0087 1.8655 12.6394 H 0 0 0 0 0 0 -2.2311 1.6463 11.0753 H 0 0 0 0 0 0 -5.9405 2.6314 11.0767 H 0 0 0 0 0 0 -7.7193 2.0388 13.9124 H 0 0 0 0 0 0 -9.5111 1.5142 11.4676 H 0 0 0 0 0 0 -9.3428 3.0578 14.9799 H 0 0 0 0 0 0 -11.2368 4.2282 16.0285 H 0 0 0 0 0 0 -13.3941 4.4739 14.8129 H 0 0 0 0 0 0 -13.6394 3.5313 12.5220 H 0 0 0 0 0 0 -11.7457 2.3526 11.4521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 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 45 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 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 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00736654 > 23_R_26_9_25_24 > -36.9232 > 8.20254e-05 > 1 > 23_R_26_9_25_24 > 26_R_27_23_57 $$$$ ZINC00736655 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.6057 -4.8085 10.1029 C 0 0 0 0 0 0 -5.0559 -3.4253 9.6799 C 0 0 0 0 0 0 -4.1065 -2.3999 9.4935 C 0 0 0 0 0 0 -4.5234 -1.1157 9.0958 C 0 0 0 0 0 0 -5.8925 -0.8507 8.8841 C 0 0 0 0 0 0 -6.8416 -1.8796 9.0577 C 0 0 0 0 0 0 -6.4233 -3.1635 9.4564 C 0 0 0 0 0 0 -6.3114 0.4444 8.5131 N 0 0 0 0 0 0 -6.9858 1.3300 9.2622 C 0 0 0 0 0 0 -7.1802 2.4807 8.6071 N 0 0 0 0 0 0 -6.5720 2.3202 7.3687 N 0 0 0 0 0 0 -6.0572 1.0845 7.3609 C 0 0 0 0 0 0 -5.1538 0.3750 6.0267 S 0 0 0 0 0 0 -4.3413 1.8862 5.4365 C 0 0 0 0 0 0 -3.3065 1.5335 4.3856 C 0 0 0 0 0 0 -3.5145 1.8724 3.0338 C 0 0 0 0 0 0 -2.5397 1.5484 2.0715 C 0 0 0 0 0 0 -1.3564 0.8865 2.4545 C 0 0 0 0 0 0 -1.1390 0.5358 3.8103 C 0 0 0 0 0 0 -2.1253 0.8617 4.7611 C 0 0 0 0 0 0 -0.0144 -0.1091 4.2769 O 0 0 0 0 0 0 0.9877 -0.4680 3.3373 C 0 0 0 0 0 0 -7.4116 1.1090 10.6839 C 0 0 2 0 0 0 -6.8066 0.3197 11.1336 H 0 0 0 0 0 0 -8.8909 0.7126 10.7842 C 0 0 0 0 0 0 -7.2036 2.3428 11.4328 N 0 0 1 0 0 0 -5.7119 2.5547 12.2356 S 0 0 0 0 0 0 -5.6498 3.9711 12.6183 O 0 0 0 0 0 0 -5.5973 1.4901 13.2407 O 0 0 0 0 0 0 -4.4307 2.2536 11.0030 C 0 0 0 0 0 0 -3.8632 3.2655 10.3256 C 0 0 0 0 0 0 -2.8094 3.1275 9.3104 C 0 0 0 0 0 0 -2.0337 1.9517 9.1883 C 0 0 0 0 0 0 -1.0612 1.8396 8.1759 C 0 0 0 0 0 0 -0.8617 2.8972 7.2691 C 0 0 0 0 0 0 -1.6351 4.0676 7.3774 C 0 0 0 0 0 0 -2.6048 4.1797 8.3928 C 0 0 0 0 0 0 -5.3853 -5.3171 10.6709 H 0 0 0 0 0 0 -4.3707 -5.4121 9.2258 H 0 0 0 0 0 0 -3.7157 -4.7538 10.7305 H 0 0 0 0 0 0 -3.0550 -2.5959 9.6484 H 0 0 0 0 0 0 -3.7878 -0.3403 8.9423 H 0 0 0 0 0 0 -7.8903 -1.6949 8.8770 H 0 0 0 0 0 0 -7.1557 -3.9480 9.5842 H 0 0 0 0 0 0 -3.8528 2.3887 6.2720 H 0 0 0 0 0 0 -5.0854 2.5741 5.0333 H 0 0 0 0 0 0 -4.4192 2.3799 2.7307 H 0 0 0 0 0 0 -2.6995 1.8088 1.0354 H 0 0 0 0 0 0 -0.6324 0.6575 1.6881 H 0 0 0 0 0 0 -1.9718 0.5901 5.7946 H 0 0 0 0 0 0 0.5996 -1.1539 2.5831 H 0 0 0 0 0 0 1.8017 -0.9746 3.8555 H 0 0 0 0 0 0 1.4065 0.4114 2.8462 H 0 0 0 0 0 0 -9.5376 1.4821 10.3605 H 0 0 0 0 0 0 -9.0904 -0.2152 10.2497 H 0 0 0 0 0 0 -9.1862 0.5633 11.8233 H 0 0 0 0 0 0 -7.3285 3.1422 10.8089 H 0 0 0 0 0 0 -4.1722 1.2150 10.8770 H 0 0 0 0 0 0 -4.1966 4.2720 10.5384 H 0 0 0 0 0 0 -2.1585 1.1316 9.8787 H 0 0 0 0 0 0 -0.4668 0.9411 8.0914 H 0 0 0 0 0 0 -0.1210 2.8066 6.4867 H 0 0 0 0 0 0 -1.4878 4.8782 6.6784 H 0 0 0 0 0 0 -3.1989 5.0802 8.4586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 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 45 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 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 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00736655 > 23_S_26_9_25_24 > -38.125 > 8.3215e-05 > 1 > 23_S_26_9_25_24 > 26_S_27_23_57 $$$$ ZINC00737832 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -15.4330 -2.1452 0.2619 C 0 0 0 0 0 0 -14.7142 -2.7670 1.2993 C 0 0 0 0 0 0 -13.3381 -2.5095 1.4559 C 0 0 0 0 0 0 -12.6587 -1.6307 0.5817 C 0 0 0 0 0 0 -13.3951 -1.0145 -0.4557 C 0 0 0 0 0 0 -14.7715 -1.2674 -0.6163 C 0 0 0 0 0 0 -11.2173 -1.3629 0.7476 C 0 0 0 0 0 0 -10.3590 -1.2897 -0.3701 C 0 0 0 0 0 0 -8.9833 -1.0327 -0.2111 C 0 0 0 0 0 0 -8.4178 -0.8389 1.0700 C 0 0 0 0 0 0 -9.2811 -0.9122 2.1869 C 0 0 0 0 0 0 -10.6571 -1.1699 2.0283 C 0 0 0 0 0 0 -6.9698 -0.5804 1.2364 C 0 0 0 0 0 0 -6.2479 -0.9974 2.3788 C 0 0 0 0 0 0 -4.8732 -0.6990 2.4415 C 0 0 0 0 0 0 -4.3196 -0.0036 1.3530 C 0 0 0 0 0 0 -5.0474 0.3736 0.2783 N 0 0 0 0 0 0 -6.3542 0.0873 0.2252 N 0 0 0 0 0 0 -2.6103 0.4206 1.3255 S 0 0 0 0 0 0 -2.3426 1.3311 -0.2209 C 0 0 0 0 0 0 -0.9106 1.7403 -0.3103 C 0 0 0 0 0 0 0.2476 1.0617 -0.5685 C 0 0 0 0 0 0 1.2952 2.0226 -0.5045 C 0 0 0 0 0 0 0.7080 3.2211 -0.2077 C 0 0 0 0 0 0 -0.6440 3.0586 -0.0880 O 0 0 0 0 0 0 1.2996 4.5586 -0.0153 C 0 0 0 0 0 0 2.5078 4.7511 -0.1389 O 0 0 0 0 0 0 0.4344 5.5291 0.2957 N 0 0 0 0 0 0 0.7928 6.9218 0.5532 C 0 0 0 0 0 0 1.0952 7.6969 -0.7412 C 0 0 0 0 0 0 1.4493 9.1459 -0.4661 C 0 0 0 0 0 0 2.7874 9.5815 -0.4815 C 0 0 0 0 0 0 3.0583 10.9340 -0.2126 C 0 0 0 0 0 0 1.9820 11.7944 0.0619 C 0 0 0 0 0 0 0.6803 11.2648 0.0569 C 0 0 0 0 0 0 0.4147 9.9682 -0.1981 N 0 0 0 0 0 0 -16.4887 -2.3409 0.1400 H 0 0 0 0 0 0 -15.2172 -3.4439 1.9746 H 0 0 0 0 0 0 -12.7987 -3.0022 2.2515 H 0 0 0 0 0 0 -12.9037 -0.3309 -1.1327 H 0 0 0 0 0 0 -15.3192 -0.7854 -1.4131 H 0 0 0 0 0 0 -10.7538 -1.4406 -1.3643 H 0 0 0 0 0 0 -8.3530 -0.9869 -1.0880 H 0 0 0 0 0 0 -8.8951 -0.7551 3.1828 H 0 0 0 0 0 0 -11.2910 -1.2055 2.9024 H 0 0 0 0 0 0 -6.7277 -1.5390 3.1788 H 0 0 0 0 0 0 -4.2655 -0.9911 3.2841 H 0 0 0 0 0 0 -2.9951 2.2045 -0.2477 H 0 0 0 0 0 0 -2.6090 0.6984 -1.0680 H 0 0 0 0 0 0 0.3289 0.0041 -0.7734 H 0 0 0 0 0 0 2.3547 1.8689 -0.6509 H 0 0 0 0 0 0 -0.5333 5.2531 0.3765 H 0 0 0 0 0 0 -0.0314 7.4005 1.0830 H 0 0 0 0 0 0 1.6556 6.9626 1.2208 H 0 0 0 0 0 0 1.9177 7.2275 -1.2822 H 0 0 0 0 0 0 0.2325 7.6695 -1.4078 H 0 0 0 0 0 0 3.5927 8.8925 -0.6931 H 0 0 0 0 0 0 4.0732 11.3040 -0.2162 H 0 0 0 0 0 0 2.1471 12.8402 0.2730 H 0 0 0 0 0 0 -0.1698 11.8976 0.2649 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 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 13 1 0 0 0 11 12 1 0 0 0 11 44 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 46 1 0 0 0 15 16 1 0 0 0 15 47 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 20 21 1 0 0 0 20 48 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC00737832 > -7.5308 > 0.000111802 > 1 $$$$ ZINC00739119 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 2.9958 14.5389 3.2761 C 0 0 0 0 0 0 3.0571 13.0793 2.8756 C 0 0 0 0 0 0 3.7726 12.6894 1.7248 C 0 0 0 0 0 0 3.8374 11.3308 1.3604 C 0 0 0 0 0 0 3.1801 10.3601 2.1401 C 0 0 0 0 0 0 2.4455 10.7435 3.2838 C 0 0 0 0 0 0 2.3964 12.1050 3.6529 C 0 0 0 0 0 0 1.7635 9.7748 4.0606 N 0 0 0 0 0 0 0.9862 8.7061 3.6601 C 0 0 0 0 0 0 0.5279 8.0468 4.7653 C 0 0 0 0 0 0 1.0748 8.8026 5.8434 C 0 0 0 0 0 0 1.7950 9.8333 5.4093 N 0 0 0 0 0 0 0.9254 8.5770 7.3364 C 0 0 0 0 0 0 2.3119 8.3484 7.9662 C 0 0 0 0 0 0 0.2438 9.7992 7.9790 C 0 0 0 0 0 0 0.0555 7.3340 7.6083 C 0 0 0 0 0 0 0.7271 8.4439 2.3541 N 0 0 0 0 0 0 0.1958 7.3444 1.7997 C 0 0 0 0 0 0 -0.2042 6.3655 2.4269 O 0 0 0 0 0 0 0.0968 7.3536 0.2740 C 0 0 0 0 0 0 0.4169 6.0379 -0.3195 N 0 0 0 0 0 0 1.8054 5.5646 -0.1382 C 0 0 0 0 0 0 2.8658 6.5698 -0.5646 C 0 0 0 0 0 0 2.8410 7.1252 -1.8619 C 0 0 0 0 0 0 3.8147 8.0669 -2.2472 C 0 0 0 0 0 0 4.8212 8.4516 -1.3405 C 0 0 0 0 0 0 4.8559 7.8912 -0.0492 C 0 0 0 0 0 0 3.8801 6.9526 0.3386 C 0 0 0 0 0 0 -0.4529 5.3213 -1.0761 C 0 0 0 0 0 0 -0.1054 4.3800 -1.7873 O 0 0 0 0 0 0 -1.9114 5.6879 -1.0653 C 0 0 0 0 0 0 -2.6517 5.7000 0.1379 C 0 0 0 0 0 0 -4.0227 6.0173 0.1232 C 0 0 0 0 0 0 -4.6655 6.3068 -1.0960 C 0 0 0 0 0 0 -3.9485 6.2730 -2.3147 C 0 0 0 0 0 0 -2.5707 5.9538 -2.2852 C 0 0 0 0 0 0 -4.6258 6.5665 -3.5949 N 0 3 0 0 0 0 -5.8315 6.7931 -3.5736 O 0 0 0 0 0 0 -3.9490 6.5812 -4.6182 O 0 5 0 0 0 0 3.8981 15.0668 2.9662 H 0 0 0 0 0 0 2.1367 15.0220 2.8103 H 0 0 0 0 0 0 2.9028 14.6414 4.3579 H 0 0 0 0 0 0 4.2820 13.4290 1.1232 H 0 0 0 0 0 0 4.3983 11.0317 0.4866 H 0 0 0 0 0 0 3.2585 9.3194 1.8646 H 0 0 0 0 0 0 1.8452 12.3942 4.5368 H 0 0 0 0 0 0 -0.1037 7.1720 4.8063 H 0 0 0 0 0 0 2.9591 9.2148 7.8235 H 0 0 0 0 0 0 2.2408 8.1664 9.0385 H 0 0 0 0 0 0 2.8131 7.4918 7.5146 H 0 0 0 0 0 0 -0.7358 9.9818 7.5364 H 0 0 0 0 0 0 0.1056 9.6636 9.0516 H 0 0 0 0 0 0 0.8376 10.7031 7.8373 H 0 0 0 0 0 0 0.4977 6.4363 7.1746 H 0 0 0 0 0 0 -0.0609 7.1557 8.6775 H 0 0 0 0 0 0 -0.9438 7.4471 7.1862 H 0 0 0 0 0 0 1.0355 9.1615 1.7167 H 0 0 0 0 0 0 0.7799 8.0991 -0.1325 H 0 0 0 0 0 0 -0.8904 7.7270 0.0065 H 0 0 0 0 0 0 1.9456 5.2991 0.9104 H 0 0 0 0 0 0 2.0126 4.6408 -0.6814 H 0 0 0 0 0 0 2.0776 6.8265 -2.5668 H 0 0 0 0 0 0 3.7942 8.4879 -3.2422 H 0 0 0 0 0 0 5.5725 9.1684 -1.6395 H 0 0 0 0 0 0 5.6337 8.1794 0.6438 H 0 0 0 0 0 0 3.9173 6.5276 1.3320 H 0 0 0 0 0 0 -2.1726 5.4556 1.0762 H 0 0 0 0 0 0 -4.5835 6.0289 1.0472 H 0 0 0 0 0 0 -5.7196 6.5457 -1.0959 H 0 0 0 0 0 0 -2.0102 5.9087 -3.2090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 12 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 47 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 16 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 26 27 2 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 27 65 1 0 0 0 28 66 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 35 2 0 0 0 34 69 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC00739119 > -5.53732 > 0.000105402 > 1 $$$$ ZINC00763368 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.8732 3.8367 -2.0077 C 0 0 0 0 0 0 -0.9282 4.3229 -0.5870 C 0 0 0 0 0 0 -1.0642 3.6043 0.5788 C 0 0 0 0 0 0 -1.0925 4.5365 1.6701 C 0 0 0 0 0 0 -1.2259 4.4446 3.0774 C 0 0 0 0 0 0 -1.1881 5.5785 3.9122 C 0 0 0 0 0 0 -1.0096 6.8556 3.3289 C 0 0 0 0 0 0 -0.8773 6.9826 1.9344 C 0 0 0 0 0 0 -0.9230 5.8372 1.1153 C 0 0 0 0 0 0 -0.8250 5.6793 -0.2644 N 0 0 0 0 0 0 -0.6385 6.7621 -1.2206 C 0 0 0 0 0 0 0.7288 6.7543 -1.8221 C 0 0 0 0 0 0 1.9884 6.6826 -1.2946 C 0 0 0 0 0 0 2.8869 6.7047 -2.3970 C 0 0 0 0 0 0 2.1078 6.7878 -3.5159 C 0 0 0 0 0 0 0.7887 6.8176 -3.1819 O 0 0 0 0 0 0 -1.3277 5.3545 5.2634 O 0 0 0 0 0 0 -1.3103 6.4718 6.1438 C 0 0 0 0 0 0 -1.5009 6.0655 7.5947 C 0 0 0 0 0 0 -2.1737 4.8691 7.9240 C 0 0 0 0 0 0 -2.3627 4.5088 9.2728 C 0 0 0 0 0 0 -1.8851 5.3463 10.2993 C 0 0 0 0 0 0 -1.2203 6.5451 9.9763 C 0 0 0 0 0 0 -1.0314 6.9049 8.6272 C 0 0 0 0 0 0 -1.1959 2.1355 0.7813 C 0 0 0 0 0 0 -1.8886 1.6393 1.6660 O 0 0 0 0 0 0 -0.4407 1.4014 -0.0390 N 0 0 0 0 0 0 -0.2997 -0.0476 -0.0136 C 0 0 1 0 0 0 -0.3862 -0.3891 1.0202 H 0 0 0 0 0 0 -1.4259 -0.7116 -0.8310 C 0 0 0 0 0 0 1.1199 -0.3918 -0.5209 C 0 0 1 0 0 0 1.8558 0.0505 0.1538 H 0 0 0 0 0 0 1.4034 -1.8920 -0.5589 C 0 0 0 0 0 0 1.6978 -2.5643 -1.7692 C 0 0 0 0 0 0 1.9480 -3.9505 -1.7722 C 0 0 0 0 0 0 1.9109 -4.6775 -0.5677 C 0 0 0 0 0 0 1.6288 -4.0160 0.6419 C 0 0 0 0 0 0 1.3795 -2.6299 0.6455 C 0 0 0 0 0 0 1.2751 0.2429 -1.7790 O 0 0 0 0 0 0 -1.3819 4.5177 -2.6889 H 0 0 0 0 0 0 0.1601 3.7402 -2.3431 H 0 0 0 0 0 0 -1.3587 2.8677 -2.1199 H 0 0 0 0 0 0 -1.3633 3.4718 3.5264 H 0 0 0 0 0 0 -0.9717 7.7519 3.9292 H 0 0 0 0 0 0 -0.7408 7.9609 1.5027 H 0 0 0 0 0 0 -1.4010 6.6836 -1.9953 H 0 0 0 0 0 0 -0.8148 7.7188 -0.7316 H 0 0 0 0 0 0 2.2280 6.6158 -0.2429 H 0 0 0 0 0 0 3.9663 6.6628 -2.3746 H 0 0 0 0 0 0 2.3171 6.8320 -4.5752 H 0 0 0 0 0 0 -0.3585 6.9974 6.0509 H 0 0 0 0 0 0 -2.1098 7.1671 5.8835 H 0 0 0 0 0 0 -2.5444 4.2241 7.1398 H 0 0 0 0 0 0 -2.8749 3.5897 9.5175 H 0 0 0 0 0 0 -2.0302 5.0695 11.3336 H 0 0 0 0 0 0 -0.8558 7.1892 10.7634 H 0 0 0 0 0 0 -0.5231 7.8270 8.3859 H 0 0 0 0 0 0 0.1616 1.8829 -0.6924 H 0 0 0 0 0 0 -1.3425 -1.7987 -0.8119 H 0 0 0 0 0 0 -2.4034 -0.4600 -0.4177 H 0 0 0 0 0 0 -1.4173 -0.3933 -1.8730 H 0 0 0 0 0 0 1.7456 -2.0289 -2.7057 H 0 0 0 0 0 0 2.1737 -4.4564 -2.7000 H 0 0 0 0 0 0 2.1046 -5.7405 -0.5707 H 0 0 0 0 0 0 1.6058 -4.5717 1.5684 H 0 0 0 0 0 0 1.1690 -2.1353 1.5830 H 0 0 0 0 0 0 0.6417 -0.1473 -2.3617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 10 1 0 0 0 2 3 2 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 43 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 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 17 18 1 0 0 0 18 19 1 0 0 0 18 51 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 53 1 0 0 0 21 22 1 0 0 0 21 54 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 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 39 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC00763368 > 28_S_27_31_30_29 > 31_R_39_28_33_32 > -0.362833 > 8.48453e-05 > 1 > 28_S_27_31_30_29 > 31_R_39_28_33_32 $$$$ ZINC00763699 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 3.5317 -2.7346 -1.6907 C 0 0 0 0 0 0 2.1524 -3.0104 -2.2124 C 0 0 0 0 0 0 1.7715 -3.5394 -3.4216 C 0 0 0 0 0 0 0.3415 -3.6087 -3.4459 C 0 0 0 0 0 0 -0.6306 -4.0303 -4.3835 C 0 0 0 0 0 0 -2.0114 -3.9219 -4.1325 C 0 0 0 0 0 0 -2.4455 -3.4000 -2.8905 C 0 0 0 0 0 0 -1.5036 -2.9821 -1.9318 C 0 0 0 0 0 0 -0.1256 -3.0802 -2.2101 C 0 0 0 0 0 0 1.0016 -2.7250 -1.4711 N 0 0 0 0 0 0 0.9790 -2.1323 -0.1404 C 0 0 0 0 0 0 1.3482 -0.6582 -0.1777 C 0 0 0 0 0 0 2.4136 -0.1726 0.6259 C 0 0 0 0 0 0 2.7759 1.1936 0.5974 C 0 0 0 0 0 0 2.0483 2.0466 -0.2469 C 0 0 0 0 0 0 1.0104 1.5806 -1.0265 C 0 0 0 0 0 0 0.6297 0.2299 -1.0161 C 0 0 0 0 0 0 0.4831 2.6058 -1.7420 O 0 0 0 0 0 0 1.2276 3.7430 -1.3884 C 0 0 0 0 0 0 2.2057 3.3792 -0.4479 O 0 0 0 0 0 0 -2.8523 -4.3332 -5.1411 O 0 0 0 0 0 0 -4.2462 -4.0884 -5.0063 C 0 0 0 0 0 0 -5.0224 -4.4713 -6.2546 C 0 0 0 0 0 0 -6.4214 -4.6393 -6.1843 C 0 0 0 0 0 0 -7.1556 -4.9768 -7.3385 C 0 0 0 0 0 0 -6.4941 -5.1433 -8.5706 C 0 0 0 0 0 0 -5.0986 -4.9708 -8.6481 C 0 0 0 0 0 0 -4.3649 -4.6334 -7.4938 C 0 0 0 0 0 0 2.5968 -3.9704 -4.5762 C 0 0 0 0 0 0 2.4098 -5.0268 -5.1763 O 0 0 0 0 0 0 3.4994 -3.0617 -4.9534 N 0 0 0 0 0 0 4.2560 -3.0726 -6.1995 C 0 0 1 0 0 0 4.2021 -4.0683 -6.6450 H 0 0 0 0 0 0 3.6615 -2.0738 -7.2247 C 0 0 0 0 0 0 2.1438 -2.1292 -7.3407 C 0 0 0 0 0 0 1.5244 -3.1923 -8.0316 C 0 0 0 0 0 0 0.1196 -3.2713 -8.0982 C 0 0 0 0 0 0 -0.6726 -2.2871 -7.4766 C 0 0 0 0 0 0 -0.0588 -1.2212 -6.7914 C 0 0 0 0 0 0 1.3457 -1.1402 -6.7255 C 0 0 0 0 0 0 5.7283 -2.7792 -5.8698 C 0 0 0 0 0 0 5.8267 -1.5903 -5.1008 O 0 0 0 0 0 0 3.6453 -3.0809 -0.6640 H 0 0 0 0 0 0 4.2938 -3.2408 -2.2830 H 0 0 0 0 0 0 3.7468 -1.6658 -1.7145 H 0 0 0 0 0 0 -0.2979 -4.4237 -5.3332 H 0 0 0 0 0 0 -3.4944 -3.3071 -2.6532 H 0 0 0 0 0 0 -1.8452 -2.5763 -0.9934 H 0 0 0 0 0 0 1.6573 -2.6898 0.5055 H 0 0 0 0 0 0 -0.0130 -2.2403 0.2970 H 0 0 0 0 0 0 2.9610 -0.8487 1.2664 H 0 0 0 0 0 0 3.5855 1.5735 1.2026 H 0 0 0 0 0 0 -0.1820 -0.1158 -1.6394 H 0 0 0 0 0 0 0.5651 4.4936 -0.9561 H 0 0 0 0 0 0 1.7089 4.1547 -2.2763 H 0 0 0 0 0 0 -4.6382 -4.6595 -4.1633 H 0 0 0 0 0 0 -4.4255 -3.0296 -4.8129 H 0 0 0 0 0 0 -6.9345 -4.5103 -5.2425 H 0 0 0 0 0 0 -8.2264 -5.1074 -7.2788 H 0 0 0 0 0 0 -7.0563 -5.4026 -9.4561 H 0 0 0 0 0 0 -4.5887 -5.0970 -9.5921 H 0 0 0 0 0 0 -3.2943 -4.5018 -7.5610 H 0 0 0 0 0 0 3.5961 -2.2260 -4.3977 H 0 0 0 0 0 0 3.9444 -1.0562 -6.9520 H 0 0 0 0 0 0 4.0982 -2.2479 -8.2084 H 0 0 0 0 0 0 2.1227 -3.9655 -8.4909 H 0 0 0 0 0 0 -0.3511 -4.0966 -8.6122 H 0 0 0 0 0 0 -1.7503 -2.3580 -7.5110 H 0 0 0 0 0 0 -0.6671 -0.4732 -6.3042 H 0 0 0 0 0 0 1.8054 -0.3277 -6.1818 H 0 0 0 0 0 0 6.1566 -3.6064 -5.3011 H 0 0 0 0 0 0 6.3156 -2.6828 -6.7843 H 0 0 0 0 0 0 6.7387 -1.4257 -4.9090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 10 1 0 0 0 2 3 2 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 46 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 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 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 56 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 41 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC00763699 > 32_S_31_41_34_33 > 21.9413 > 7.83961e-05 > 1 > 32_S_31_41_34_33 $$$$ ZINC00763746 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 -1.0297 4.2270 2.8247 C 0 0 0 0 0 0 -1.0641 4.5522 1.3605 C 0 0 0 0 0 0 -1.1095 3.7031 0.2815 C 0 0 0 0 0 0 -1.1388 4.5058 -0.9107 C 0 0 0 0 0 0 -1.2166 4.2563 -2.3043 C 0 0 0 0 0 0 -1.2025 5.2943 -3.2556 C 0 0 0 0 0 0 -1.1177 6.6350 -2.8110 C 0 0 0 0 0 0 -1.0566 6.9184 -1.4349 C 0 0 0 0 0 0 -1.0720 5.8675 -0.4971 C 0 0 0 0 0 0 -1.0338 5.8689 0.8941 N 0 0 0 0 0 0 -0.9742 7.0602 1.7311 C 0 0 0 0 0 0 0.4339 7.3300 2.2375 C 0 0 0 0 0 0 1.5084 7.4797 1.3202 C 0 0 0 0 0 0 2.8222 7.7298 1.7781 C 0 0 0 0 0 0 3.0247 7.8267 3.1633 C 0 0 0 0 0 0 1.9846 7.6857 4.0580 C 0 0 0 0 0 0 0.6711 7.4377 3.6297 C 0 0 0 0 0 0 2.4521 7.8231 5.3244 O 0 0 0 0 0 0 3.8326 8.0518 5.2006 C 0 0 0 0 0 0 4.1784 8.0573 3.8392 O 0 0 0 0 0 0 -1.2741 4.9155 -4.5769 O 0 0 0 0 0 0 -1.2468 5.9278 -5.5763 C 0 0 0 0 0 0 -1.3440 5.3491 -6.9765 C 0 0 0 0 0 0 -0.7440 6.0217 -8.0622 C 0 0 0 0 0 0 -0.8485 5.4987 -9.3663 C 0 0 0 0 0 0 -1.5591 4.3037 -9.5914 C 0 0 0 0 0 0 -2.1670 3.6333 -8.5124 C 0 0 0 0 0 0 -2.0621 4.1566 -7.2087 C 0 0 0 0 0 0 -1.1710 2.2162 0.2746 C 0 0 0 0 0 0 -1.8183 1.5728 1.0979 O 0 0 0 0 0 0 -0.4068 1.6348 -0.6556 N 0 0 0 0 0 0 -0.2161 0.1961 -0.7913 C 0 0 1 0 0 0 -1.1437 -0.2991 -0.4950 H 0 0 0 0 0 0 0.0347 -0.1611 -2.2686 C 0 0 0 0 0 0 0.9082 -0.2649 0.1675 C 0 0 1 0 0 0 0.6936 0.0838 1.1799 H 0 0 0 0 0 0 1.0193 -1.7850 0.2441 C 0 0 0 0 0 0 2.1179 -2.4844 -0.3096 C 0 0 0 0 0 0 2.1810 -3.8894 -0.2285 C 0 0 0 0 0 0 1.1509 -4.6072 0.4078 C 0 0 0 0 0 0 0.0585 -3.9187 0.9677 C 0 0 0 0 0 0 -0.0047 -2.5142 0.8874 C 0 0 0 0 0 0 2.1073 0.3614 -0.2495 O 0 0 0 0 0 0 -0.1515 4.6624 3.3009 H 0 0 0 0 0 0 -1.9173 4.6072 3.3298 H 0 0 0 0 0 0 -0.9888 3.1528 3.0018 H 0 0 0 0 0 0 -1.2964 3.2416 -2.6620 H 0 0 0 0 0 0 -1.1043 7.4629 -3.5040 H 0 0 0 0 0 0 -0.9979 7.9432 -1.1038 H 0 0 0 0 0 0 -1.3252 7.9241 1.1672 H 0 0 0 0 0 0 -1.6682 6.9407 2.5635 H 0 0 0 0 0 0 1.3288 7.3954 0.2584 H 0 0 0 0 0 0 3.6458 7.8400 1.0887 H 0 0 0 0 0 0 -0.1256 7.3294 4.3503 H 0 0 0 0 0 0 4.0857 9.0144 5.6464 H 0 0 0 0 0 0 4.3813 7.2609 5.7134 H 0 0 0 0 0 0 -2.0838 6.6140 -5.4394 H 0 0 0 0 0 0 -0.3213 6.5002 -5.4945 H 0 0 0 0 0 0 -0.2002 6.9405 -7.8972 H 0 0 0 0 0 0 -0.3846 6.0149 -10.1943 H 0 0 0 0 0 0 -1.6398 3.9025 -10.5915 H 0 0 0 0 0 0 -2.7152 2.7182 -8.6835 H 0 0 0 0 0 0 -2.5326 3.6414 -6.3834 H 0 0 0 0 0 0 0.1959 2.2376 -1.1925 H 0 0 0 0 0 0 -0.8139 0.1328 -2.8871 H 0 0 0 0 0 0 0.9194 0.3338 -2.6688 H 0 0 0 0 0 0 0.1667 -1.2363 -2.3951 H 0 0 0 0 0 0 2.9260 -1.9563 -0.7929 H 0 0 0 0 0 0 3.0241 -4.4170 -0.6509 H 0 0 0 0 0 0 1.2015 -5.6846 0.4717 H 0 0 0 0 0 0 -0.7303 -4.4674 1.4620 H 0 0 0 0 0 0 -0.8460 -1.9942 1.3246 H 0 0 0 0 0 0 2.2820 0.0716 -1.1301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 10 1 0 0 0 2 3 2 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 47 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 50 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 52 1 0 0 0 14 15 1 0 0 0 14 53 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 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 43 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC00763746 > 32_S_31_35_34_33 > 35_R_43_32_37_36 > 15.7445 > 6.03513e-05 > 1 > 32_S_31_35_34_33 > 35_R_43_32_37_36 $$$$ ZINC00764461 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 3.4651 -2.6709 -1.5635 C 0 0 0 0 0 0 2.0851 -2.8650 -2.1225 C 0 0 0 0 0 0 1.7016 -3.2517 -3.3857 C 0 0 0 0 0 0 0.2695 -3.3375 -3.4052 C 0 0 0 0 0 0 -0.7101 -3.6914 -4.3651 C 0 0 0 0 0 0 -2.0893 -3.6495 -4.0820 C 0 0 0 0 0 0 -2.5146 -3.2397 -2.7958 C 0 0 0 0 0 0 -1.5674 -2.8854 -1.8182 C 0 0 0 0 0 0 -0.1920 -2.9381 -2.1186 C 0 0 0 0 0 0 0.9367 -2.6507 -1.3542 N 0 0 0 0 0 0 0.9169 -2.2017 0.0328 C 0 0 0 0 0 0 1.3566 -0.7522 0.1598 C 0 0 0 0 0 0 2.4345 -0.4093 1.0183 C 0 0 0 0 0 0 2.8605 0.9330 1.1427 C 0 0 0 0 0 0 2.1823 1.9072 0.3939 C 0 0 0 0 0 0 1.1323 1.5796 -0.4381 C 0 0 0 0 0 0 0.6892 0.2555 -0.5794 C 0 0 0 0 0 0 0.6605 2.7013 -1.0383 O 0 0 0 0 0 0 1.4492 3.7571 -0.5524 C 0 0 0 0 0 0 2.4032 3.2450 0.3427 O 0 0 0 0 0 0 -2.9392 -4.0158 -5.1012 O 0 0 0 0 0 0 -4.3408 -3.9970 -4.8583 C 0 0 0 0 0 0 -5.1416 -4.4468 -6.0678 C 0 0 0 0 0 0 -6.4853 -4.0409 -6.2114 C 0 0 0 0 0 0 -7.2418 -4.4684 -7.3206 C 0 0 0 0 0 0 -6.6592 -5.3088 -8.2890 C 0 0 0 0 0 0 -5.3209 -5.7233 -8.1463 C 0 0 0 0 0 0 -4.5650 -5.2957 -7.0370 C 0 0 0 0 0 0 2.5340 -3.5783 -4.5741 C 0 0 0 0 0 0 2.2659 -4.4926 -5.3491 O 0 0 0 0 0 0 3.5630 -2.7457 -4.7647 N 0 0 0 0 0 0 4.5067 -2.8321 -5.8730 C 0 0 0 0 0 0 3.9238 -2.2378 -7.1659 C 0 0 0 0 0 0 4.9134 -2.3034 -8.3127 C 0 0 0 0 0 0 5.7633 -1.2105 -8.5838 C 0 0 0 0 0 0 6.6856 -1.2798 -9.6459 C 0 0 0 0 0 0 6.7624 -2.4391 -10.4401 C 0 0 0 0 0 0 5.9152 -3.5327 -10.1724 C 0 0 0 0 0 0 4.9930 -3.4643 -9.1101 C 0 0 0 0 0 0 7.6596 -2.4937 -11.4649 O 0 0 0 0 0 0 3.5400 -3.0464 -0.5436 H 0 0 0 0 0 0 4.2142 -3.2060 -2.1466 H 0 0 0 0 0 0 3.7335 -1.6141 -1.5529 H 0 0 0 0 0 0 -0.3889 -4.0060 -5.3473 H 0 0 0 0 0 0 -3.5609 -3.1898 -2.5349 H 0 0 0 0 0 0 -1.9053 -2.5737 -0.8431 H 0 0 0 0 0 0 1.5532 -2.8589 0.6258 H 0 0 0 0 0 0 -0.0868 -2.3031 0.4437 H 0 0 0 0 0 0 2.9420 -1.1765 1.5849 H 0 0 0 0 0 0 3.6795 1.2055 1.7916 H 0 0 0 0 0 0 -0.1323 0.0191 -1.2400 H 0 0 0 0 0 0 0.8151 4.4796 -0.0373 H 0 0 0 0 0 0 1.9543 4.2493 -1.3843 H 0 0 0 0 0 0 -4.5868 -4.6613 -4.0286 H 0 0 0 0 0 0 -4.6531 -2.9866 -4.5894 H 0 0 0 0 0 0 -6.9387 -3.3984 -5.4708 H 0 0 0 0 0 0 -8.2691 -4.1520 -7.4283 H 0 0 0 0 0 0 -7.2384 -5.6368 -9.1401 H 0 0 0 0 0 0 -4.8720 -6.3696 -8.8865 H 0 0 0 0 0 0 -3.5390 -5.6186 -6.9309 H 0 0 0 0 0 0 3.6729 -1.9970 -4.0995 H 0 0 0 0 0 0 5.4163 -2.2989 -5.5955 H 0 0 0 0 0 0 4.7939 -3.8735 -6.0331 H 0 0 0 0 0 0 3.0177 -2.7735 -7.4544 H 0 0 0 0 0 0 3.6266 -1.2005 -7.0066 H 0 0 0 0 0 0 5.7136 -0.3152 -7.9817 H 0 0 0 0 0 0 7.3354 -0.4420 -9.8531 H 0 0 0 0 0 0 5.9624 -4.4290 -10.7728 H 0 0 0 0 0 0 4.3464 -4.3068 -8.9080 H 0 0 0 0 0 0 7.6278 -3.3027 -11.9507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 10 1 0 0 0 2 3 2 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 44 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 49 1 0 0 0 14 15 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 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC00764461 > 20.5845 > 7.22023e-05 > 1 $$$$ ZINC00764559 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 3.2965 -1.2514 -2.4583 C 0 0 0 0 0 0 1.9610 -1.8527 -2.7905 C 0 0 0 0 0 0 1.5087 -2.3611 -3.9864 C 0 0 0 0 0 0 0.1770 -2.8548 -3.7804 C 0 0 0 0 0 0 -0.8013 -3.4955 -4.5800 C 0 0 0 0 0 0 -2.0710 -3.8448 -4.0798 C 0 0 0 0 0 0 -2.3840 -3.5468 -2.7321 C 0 0 0 0 0 0 -1.4340 -2.9153 -1.9095 C 0 0 0 0 0 0 -0.1675 -2.5776 -2.4267 C 0 0 0 0 0 0 0.9378 -1.9624 -1.8437 N 0 0 0 0 0 0 1.0101 -1.5084 -0.4602 C 0 0 0 0 0 0 1.0109 0.0087 -0.3673 C 0 0 0 0 0 0 2.0770 0.6806 0.2873 C 0 0 0 0 0 0 2.0952 2.0914 0.3773 C 0 0 0 0 0 0 1.0276 2.7980 -0.1977 C 0 0 0 0 0 0 -0.0118 2.1496 -0.8315 C 0 0 0 0 0 0 -0.0543 0.7506 -0.9347 C 0 0 0 0 0 0 -0.9032 3.0625 -1.2932 O 0 0 0 0 0 0 -0.3913 4.3179 -0.9266 C 0 0 0 0 0 0 0.8221 4.1385 -0.2417 O 0 0 0 0 0 0 -2.9331 -4.4605 -4.9592 O 0 0 0 0 0 0 -4.2255 -4.8338 -4.4962 C 0 0 0 0 0 0 -5.0642 -5.4932 -5.5777 C 0 0 0 0 0 0 -6.2029 -6.2447 -5.2177 C 0 0 0 0 0 0 -6.9990 -6.8492 -6.2106 C 0 0 0 0 0 0 -6.6624 -6.7012 -7.5700 C 0 0 0 0 0 0 -5.5307 -5.9470 -7.9356 C 0 0 0 0 0 0 -4.7353 -5.3425 -6.9424 C 0 0 0 0 0 0 2.2023 -2.4577 -5.3010 C 0 0 0 0 0 0 2.0294 -3.3910 -6.0812 O 0 0 0 0 0 0 2.9561 -1.3957 -5.5947 N 0 0 0 0 0 0 3.8886 -1.2565 -6.7019 C 0 0 1 0 0 0 3.3062 -1.3137 -7.6233 H 0 0 0 0 0 0 4.5225 0.1490 -6.6254 C 0 0 0 0 0 0 4.7372 0.5547 -5.2771 O 0 0 0 0 0 0 4.9365 -2.3668 -6.7568 C 0 0 0 0 0 0 5.8187 -2.5716 -5.6731 C 0 0 0 0 0 0 6.7853 -3.5945 -5.7243 C 0 0 0 0 0 0 6.8743 -4.4221 -6.8597 C 0 0 0 0 0 0 5.9951 -4.2268 -7.9420 C 0 0 0 0 0 0 5.0295 -3.2026 -7.8910 C 0 0 0 0 0 0 3.6132 -1.4991 -1.4463 H 0 0 0 0 0 0 4.0763 -1.6191 -3.1241 H 0 0 0 0 0 0 3.2643 -0.1649 -2.5454 H 0 0 0 0 0 0 -0.5638 -3.7265 -5.6081 H 0 0 0 0 0 0 -3.3447 -3.7933 -2.3061 H 0 0 0 0 0 0 -1.6856 -2.6927 -0.8853 H 0 0 0 0 0 0 1.8997 -1.9323 0.0056 H 0 0 0 0 0 0 0.1628 -1.8960 0.1039 H 0 0 0 0 0 0 2.8888 0.1153 0.7213 H 0 0 0 0 0 0 2.9015 2.6129 0.8712 H 0 0 0 0 0 0 -0.8742 0.2617 -1.4404 H 0 0 0 0 0 0 -1.1050 4.8282 -0.2788 H 0 0 0 0 0 0 -0.2219 4.9186 -1.8209 H 0 0 0 0 0 0 -4.1296 -5.5301 -3.6614 H 0 0 0 0 0 0 -4.7655 -3.9535 -4.1446 H 0 0 0 0 0 0 -6.4671 -6.3602 -4.1766 H 0 0 0 0 0 0 -7.8679 -7.4264 -5.9294 H 0 0 0 0 0 0 -7.2717 -7.1651 -8.3322 H 0 0 0 0 0 0 -5.2706 -5.8309 -8.9777 H 0 0 0 0 0 0 -3.8691 -4.7638 -7.2304 H 0 0 0 0 0 0 3.0422 -0.6659 -4.9017 H 0 0 0 0 0 0 5.4485 0.1922 -7.2017 H 0 0 0 0 0 0 3.8421 0.8743 -7.0742 H 0 0 0 0 0 0 5.2097 1.3750 -5.2819 H 0 0 0 0 0 0 5.7541 -1.9394 -4.7998 H 0 0 0 0 0 0 7.4553 -3.7466 -4.8907 H 0 0 0 0 0 0 7.6112 -5.2111 -6.8977 H 0 0 0 0 0 0 6.0550 -4.8687 -8.8090 H 0 0 0 0 0 0 4.3501 -3.0734 -8.7210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 10 1 0 0 0 2 3 2 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 45 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 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 50 1 0 0 0 14 15 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 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 21 22 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 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 36 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 M END > ZINC00764559 > 32_R_31_34_36_33 > 17.5902 > 0.000113776 > 1 > 32_R_31_34_36_33 $$$$ ZINC00764808 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 -1.1261 -3.0302 0.3327 C 0 0 0 0 0 0 -0.3955 -1.7231 0.2115 C 0 0 0 0 0 0 -0.8978 -0.4419 0.1853 C 0 0 0 0 0 0 0.2056 0.4609 0.0194 C 0 0 0 0 0 0 0.3569 1.8644 -0.0987 C 0 0 0 0 0 0 1.6187 2.4766 -0.2305 C 0 0 0 0 0 0 2.7779 1.6648 -0.2447 C 0 0 0 0 0 0 2.6628 0.2675 -0.1331 C 0 0 0 0 0 0 1.3916 -0.3269 -0.0069 C 0 0 0 0 0 0 0.9982 -1.6574 0.1154 N 0 0 0 0 0 0 1.9050 -2.7990 0.1378 C 0 0 0 0 0 0 1.9719 -3.4353 1.5165 C 0 0 0 0 0 0 1.6693 -4.8132 1.6791 C 0 0 0 0 0 0 1.7209 -5.4187 2.9555 C 0 0 0 0 0 0 2.0816 -4.6144 4.0476 C 0 0 0 0 0 0 2.3798 -3.2766 3.8942 C 0 0 0 0 0 0 2.3368 -2.6511 2.6386 C 0 0 0 0 0 0 2.6934 -2.7393 5.1000 O 0 0 0 0 0 0 2.5808 -3.7877 6.0279 C 0 0 0 0 0 0 2.1986 -4.9599 5.3546 O 0 0 0 0 0 0 1.6305 3.8493 -0.3350 O 0 0 0 0 0 0 2.8822 4.5101 -0.4775 C 0 0 0 0 0 0 2.7289 6.0159 -0.6027 C 0 0 0 0 0 0 1.5270 6.5794 -1.0828 C 0 0 0 0 0 0 1.4000 7.9763 -1.2132 C 0 0 0 0 0 0 2.4765 8.8168 -0.8696 C 0 0 0 0 0 0 3.6806 8.2593 -0.3976 C 0 0 0 0 0 0 3.8070 6.8621 -0.2672 C 0 0 0 0 0 0 -2.3069 0.0298 0.2737 C 0 0 0 0 0 0 -2.7291 1.0093 -0.3352 O 0 0 0 0 0 0 -3.0646 -0.6667 1.1202 N 0 0 0 0 0 0 -4.4669 -0.4048 1.3934 C 0 0 0 0 0 0 -4.9137 -1.2728 2.5806 C 0 0 1 0 0 0 -4.3561 -0.9585 3.4651 H 0 0 0 0 0 0 -6.3988 -1.1391 2.8728 C 0 0 0 0 0 0 -7.3577 -1.5731 1.9296 C 0 0 0 0 0 0 -8.7331 -1.4463 2.2058 C 0 0 0 0 0 0 -9.1583 -0.8878 3.4262 C 0 0 0 0 0 0 -8.2078 -0.4560 4.3707 C 0 0 0 0 0 0 -6.8322 -0.5816 4.0950 C 0 0 0 0 0 0 -4.5502 -2.6155 2.3231 O 0 0 0 0 0 0 -1.1450 -3.3677 1.3696 H 0 0 0 0 0 0 -2.1558 -2.9489 -0.0147 H 0 0 0 0 0 0 -0.6596 -3.8115 -0.2657 H 0 0 0 0 0 0 -0.5257 2.4872 -0.0886 H 0 0 0 0 0 0 3.7655 2.0898 -0.3405 H 0 0 0 0 0 0 3.5539 -0.3389 -0.1431 H 0 0 0 0 0 0 1.5849 -3.5204 -0.6139 H 0 0 0 0 0 0 2.9063 -2.4855 -0.1546 H 0 0 0 0 0 0 1.3926 -5.4124 0.8239 H 0 0 0 0 0 0 1.4908 -6.4649 3.0915 H 0 0 0 0 0 0 2.5684 -1.6006 2.5404 H 0 0 0 0 0 0 3.5411 -3.9449 6.5203 H 0 0 0 0 0 0 1.8288 -3.5340 6.7760 H 0 0 0 0 0 0 3.5115 4.2946 0.3876 H 0 0 0 0 0 0 3.3964 4.1511 -1.3702 H 0 0 0 0 0 0 0.6986 5.9386 -1.3501 H 0 0 0 0 0 0 0.4758 8.4010 -1.5774 H 0 0 0 0 0 0 2.3786 9.8882 -0.9695 H 0 0 0 0 0 0 4.5076 8.9034 -0.1360 H 0 0 0 0 0 0 4.7340 6.4404 0.0930 H 0 0 0 0 0 0 -2.6609 -1.4593 1.5990 H 0 0 0 0 0 0 -4.6180 0.6527 1.6190 H 0 0 0 0 0 0 -5.0464 -0.6256 0.4960 H 0 0 0 0 0 0 -7.0471 -1.9991 0.9870 H 0 0 0 0 0 0 -9.4636 -1.7765 1.4812 H 0 0 0 0 0 0 -10.2135 -0.7907 3.6382 H 0 0 0 0 0 0 -8.5341 -0.0287 5.3081 H 0 0 0 0 0 0 -6.1124 -0.2491 4.8293 H 0 0 0 0 0 0 -5.1843 -2.9731 1.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 10 1 0 0 0 2 3 2 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 45 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 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 50 1 0 0 0 14 15 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 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 21 22 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 61 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 41 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 M END > ZINC00764808 > 33_R_41_32_35_34 > 14.0958 > 8.42821e-05 > 1 > 33_R_41_32_35_34 $$$$ ZINC00776372 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 5.5770 -1.6899 -5.3484 C 0 0 0 0 0 0 5.1188 -1.5279 -4.0148 O 0 0 0 0 0 0 5.9261 -1.9598 -2.9832 C 0 0 0 0 0 0 7.1739 -2.6011 -3.1798 C 0 0 0 0 0 0 7.9425 -3.0202 -2.0788 C 0 0 0 0 0 0 7.4797 -2.8119 -0.7644 C 0 0 0 0 0 0 6.2434 -2.1639 -0.5669 C 0 0 0 0 0 0 5.4601 -1.7362 -1.6673 C 0 0 0 0 0 0 4.2402 -1.1064 -1.5374 O 0 0 0 0 0 0 3.7915 -0.7411 -0.2383 C 0 0 0 0 0 0 2.4675 0.0036 -0.2653 C 0 0 0 0 0 0 1.9201 0.4729 -1.4797 C 0 0 0 0 0 0 0.6956 1.1695 -1.4838 C 0 0 0 0 0 0 0.0133 1.4036 -0.2744 C 0 0 0 0 0 0 0.5570 0.9420 0.9398 C 0 0 0 0 0 0 1.7816 0.2453 0.9438 C 0 0 0 0 0 0 8.2621 -3.2708 0.3892 C 0 0 0 0 0 0 8.9507 -4.4970 0.6174 C 0 0 0 0 0 0 9.5601 -4.3753 1.8379 C 0 0 0 0 0 0 9.2169 -3.1601 2.3501 O 0 0 0 0 0 0 8.3927 -2.4795 1.4428 N 0 0 0 0 0 0 10.4115 -5.2054 2.6886 C 0 0 0 0 0 0 10.9370 -4.8168 3.9520 C 0 0 0 0 0 0 11.6586 -5.8903 4.3951 C 0 0 0 0 0 0 11.6112 -6.9133 3.4940 O 0 0 0 0 0 0 10.8451 -6.4801 2.4531 C 0 0 0 0 0 0 9.0323 -5.6614 -0.3146 C 0 0 0 0 0 0 10.1034 -6.2084 -0.5584 O 0 0 0 0 0 0 7.8695 -6.0766 -0.8330 N 0 0 0 0 0 0 7.7377 -7.1837 -1.7738 C 0 0 0 0 0 0 7.7879 -8.5469 -1.0638 C 0 0 0 0 0 0 7.6287 -9.6972 -2.0388 C 0 0 0 0 0 0 6.3551 -10.2547 -2.2812 C 0 0 0 0 0 0 6.2128 -11.3197 -3.1926 C 0 0 0 0 0 0 7.3399 -11.8298 -3.8639 C 0 0 0 0 0 0 8.6112 -11.2753 -3.6245 C 0 0 0 0 0 0 8.7567 -10.2104 -2.7137 C 0 0 0 0 0 0 7.2008 -12.8521 -4.7398 F 0 0 0 0 0 0 5.7106 -2.7430 -5.5991 H 0 0 0 0 0 0 4.8355 -1.2803 -6.0342 H 0 0 0 0 0 0 6.5123 -1.1545 -5.5170 H 0 0 0 0 0 0 7.5664 -2.7821 -4.1684 H 0 0 0 0 0 0 8.8958 -3.5005 -2.2477 H 0 0 0 0 0 0 5.9151 -2.0091 0.4495 H 0 0 0 0 0 0 4.5298 -0.1004 0.2467 H 0 0 0 0 0 0 3.6633 -1.6358 0.3727 H 0 0 0 0 0 0 2.4372 0.3005 -2.4132 H 0 0 0 0 0 0 0.2816 1.5245 -2.4165 H 0 0 0 0 0 0 -0.9255 1.9385 -0.2785 H 0 0 0 0 0 0 0.0354 1.1236 1.8684 H 0 0 0 0 0 0 2.1947 -0.1037 1.8790 H 0 0 0 0 0 0 10.8031 -3.8754 4.4653 H 0 0 0 0 0 0 12.2396 -6.0879 5.2848 H 0 0 0 0 0 0 10.7184 -7.1905 1.6495 H 0 0 0 0 0 0 7.0259 -5.5897 -0.5716 H 0 0 0 0 0 0 6.7910 -7.0750 -2.3040 H 0 0 0 0 0 0 8.5237 -7.1226 -2.5295 H 0 0 0 0 0 0 8.7361 -8.6655 -0.5365 H 0 0 0 0 0 0 7.0070 -8.6083 -0.3047 H 0 0 0 0 0 0 5.4829 -9.8711 -1.7717 H 0 0 0 0 0 0 5.2403 -11.7499 -3.3806 H 0 0 0 0 0 0 9.4727 -11.6705 -4.1420 H 0 0 0 0 0 0 9.7367 -9.7898 -2.5364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 21 2 0 0 0 17 18 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 26 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 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00776372 > 10.9026 > 8.99945e-05 > 1 $$$$ ZINC00776388 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -0.5477 2.3455 -1.3828 C 0 0 0 0 0 0 0.1046 1.6230 -0.1937 C 0 0 0 0 0 0 -0.4226 2.0655 1.1935 C 0 0 1 0 0 0 -0.3745 3.1550 1.2368 H 0 0 0 0 0 0 -1.9087 1.6732 1.3557 C 0 0 0 0 0 0 0.4671 1.5106 2.3482 C 0 0 1 0 0 0 0.6137 0.4414 2.1792 H 0 0 0 0 0 0 1.8572 2.1759 2.4446 C 0 0 0 0 0 0 1.7163 3.5141 2.8985 O 0 0 0 0 0 0 -0.1511 1.7172 3.6520 N 0 0 0 0 0 0 -0.7046 0.7803 4.4291 C 0 0 0 0 0 0 -0.8367 -0.3899 4.0822 O 0 0 0 0 0 0 -1.2109 1.2546 5.7522 C 0 0 0 0 0 0 -2.4342 0.8832 6.3829 C 0 0 0 0 0 0 -2.5228 1.4910 7.5621 N 0 0 0 0 0 0 -1.3527 2.2471 7.7249 O 0 0 0 0 0 0 -0.5596 2.0690 6.6363 C 0 0 0 0 0 0 0.7450 2.7256 6.6382 C 0 0 0 0 0 0 1.9047 2.0423 6.2090 C 0 0 0 0 0 0 3.1603 2.6812 6.2183 C 0 0 0 0 0 0 3.2682 4.0123 6.6631 C 0 0 0 0 0 0 2.1209 4.6990 7.1035 C 0 0 0 0 0 0 0.8676 4.0555 7.0947 C 0 0 0 0 0 0 -3.5373 0.0157 5.9413 C 0 0 0 0 0 0 -3.9499 -0.0139 4.5941 C 0 0 0 0 0 0 -5.0042 -0.8508 4.1858 C 0 0 0 0 0 0 -5.6739 -1.6741 5.1238 C 0 0 0 0 0 0 -5.2746 -1.6464 6.4794 C 0 0 0 0 0 0 -4.2081 -0.8015 6.8756 C 0 0 0 0 0 0 -5.9661 -2.4645 7.3488 O 0 0 0 0 0 0 -5.6001 -2.4694 8.7226 C 0 0 0 0 0 0 -6.4482 -3.4211 9.5491 C 0 0 0 0 0 0 -7.2671 -4.3905 8.9294 C 0 0 0 0 0 0 -8.0381 -5.2730 9.7113 C 0 0 0 0 0 0 -7.9919 -5.1939 11.1166 C 0 0 0 0 0 0 -7.1730 -4.2325 11.7397 C 0 0 0 0 0 0 -6.4022 -3.3499 10.9575 C 0 0 0 0 0 0 -6.7143 -2.5180 4.7938 O 0 0 0 0 0 0 -7.1232 -2.5896 3.4368 C 0 0 0 0 0 0 -0.0536 2.0723 -2.3156 H 0 0 0 0 0 0 -1.6004 2.0874 -1.4932 H 0 0 0 0 0 0 -0.4741 3.4283 -1.2769 H 0 0 0 0 0 0 -0.0201 0.5453 -0.3095 H 0 0 0 0 0 0 1.1752 1.8050 -0.2638 H 0 0 0 0 0 0 -2.3369 2.0896 2.2669 H 0 0 0 0 0 0 -2.5245 2.0485 0.5402 H 0 0 0 0 0 0 -2.0294 0.5899 1.3952 H 0 0 0 0 0 0 2.4769 1.6310 3.1589 H 0 0 0 0 0 0 2.3957 2.1570 1.4981 H 0 0 0 0 0 0 2.5758 3.8788 3.0537 H 0 0 0 0 0 0 -0.0423 2.6600 4.0008 H 0 0 0 0 0 0 1.8329 1.0165 5.8767 H 0 0 0 0 0 0 4.0409 2.1467 5.8924 H 0 0 0 0 0 0 4.2306 4.5038 6.6765 H 0 0 0 0 0 0 2.2011 5.7183 7.4534 H 0 0 0 0 0 0 -0.0090 4.5862 7.4389 H 0 0 0 0 0 0 -3.4570 0.6069 3.8621 H 0 0 0 0 0 0 -5.2793 -0.8421 3.1430 H 0 0 0 0 0 0 -3.8793 -0.7606 7.9023 H 0 0 0 0 0 0 -4.5571 -2.7708 8.8307 H 0 0 0 0 0 0 -5.7095 -1.4659 9.1372 H 0 0 0 0 0 0 -7.3076 -4.4591 7.8513 H 0 0 0 0 0 0 -8.6644 -6.0103 9.2305 H 0 0 0 0 0 0 -8.5836 -5.8710 11.7156 H 0 0 0 0 0 0 -7.1357 -4.1719 12.8177 H 0 0 0 0 0 0 -5.7745 -2.6154 11.4409 H 0 0 0 0 0 0 -7.4891 -1.6261 3.0794 H 0 0 0 0 0 0 -6.3117 -2.9318 2.7931 H 0 0 0 0 0 0 -7.9396 -3.3058 3.3459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 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 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 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 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 38 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC00776388 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 13.488 > 5.63032e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 $$$$ ZINC00776392 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 5.5242 -1.9444 -5.4154 C 0 0 0 0 0 0 5.1293 -1.8674 -4.0542 O 0 0 0 0 0 0 6.0433 -2.2196 -3.0831 C 0 0 0 0 0 0 7.3076 -2.7906 -3.3698 C 0 0 0 0 0 0 8.1837 -3.1412 -2.3272 C 0 0 0 0 0 0 7.8165 -2.9250 -0.9848 C 0 0 0 0 0 0 6.5661 -2.3440 -0.6964 C 0 0 0 0 0 0 5.6703 -1.9949 -1.7376 C 0 0 0 0 0 0 4.4250 -1.4431 -1.5216 O 0 0 0 0 0 0 4.0290 -1.1473 -0.1884 C 0 0 0 0 0 0 2.6486 -0.5170 -0.1181 C 0 0 0 0 0 0 2.0381 0.0242 -1.2707 C 0 0 0 0 0 0 0.7628 0.6169 -1.1865 C 0 0 0 0 0 0 0.0931 0.6758 0.0510 C 0 0 0 0 0 0 0.7002 0.1432 1.2046 C 0 0 0 0 0 0 1.9754 -0.4496 1.1201 C 0 0 0 0 0 0 8.7059 -3.3424 0.1022 C 0 0 0 0 0 0 9.3643 -4.5847 0.3058 C 0 0 0 0 0 0 10.0777 -4.4559 1.4645 C 0 0 0 0 0 0 9.8410 -3.2095 1.9646 O 0 0 0 0 0 0 8.9731 -2.5169 1.1041 N 0 0 0 0 0 0 10.9317 -5.3414 2.2538 C 0 0 0 0 0 0 11.9186 -6.1535 1.6528 C 0 0 0 0 0 0 12.7326 -6.9963 2.4351 C 0 0 0 0 0 0 12.5727 -7.0309 3.8330 C 0 0 0 0 0 0 11.6013 -6.2175 4.4456 C 0 0 0 0 0 0 10.7899 -5.3766 3.6586 C 0 0 0 0 0 0 9.2405 -5.7962 -0.5560 C 0 0 0 0 0 0 10.2249 -6.3635 -1.0226 O 0 0 0 0 0 0 7.9838 -6.1883 -0.7836 N 0 0 0 0 0 0 7.5569 -7.3456 -1.5582 C 0 0 1 0 0 0 8.4081 -7.7414 -2.1160 H 0 0 0 0 0 0 7.0327 -8.4762 -0.6375 C 0 0 0 0 0 0 7.8505 -8.6768 0.6311 C 0 0 0 0 0 0 9.1435 -9.2371 0.5583 C 0 0 0 0 0 0 9.9217 -9.3748 1.7235 C 0 0 0 0 0 0 9.4093 -8.9591 2.9671 C 0 0 0 0 0 0 8.1163 -8.4079 3.0461 C 0 0 0 0 0 0 7.3376 -8.2678 1.8811 C 0 0 0 0 0 0 6.4962 -6.8571 -2.5607 C 0 0 0 0 0 0 5.5125 -6.0904 -1.8806 O 0 0 0 0 0 0 6.4059 -1.3324 -5.6111 H 0 0 0 0 0 0 5.7230 -2.9741 -5.7148 H 0 0 0 0 0 0 4.7171 -1.5691 -6.0444 H 0 0 0 0 0 0 7.6282 -2.9761 -4.3829 H 0 0 0 0 0 0 9.1426 -3.5838 -2.5577 H 0 0 0 0 0 0 6.3137 -2.1917 0.3417 H 0 0 0 0 0 0 4.7384 -0.4559 0.2690 H 0 0 0 0 0 0 4.0161 -2.0636 0.4041 H 0 0 0 0 0 0 2.5461 -0.0144 -2.2241 H 0 0 0 0 0 0 0.3003 1.0271 -2.0724 H 0 0 0 0 0 0 -0.8847 1.1311 0.1151 H 0 0 0 0 0 0 0.1883 0.1906 2.1549 H 0 0 0 0 0 0 2.4372 -0.8537 2.0093 H 0 0 0 0 0 0 12.0636 -6.1288 0.5834 H 0 0 0 0 0 0 13.4803 -7.6139 1.9592 H 0 0 0 0 0 0 13.1971 -7.6764 4.4336 H 0 0 0 0 0 0 11.4780 -6.2365 5.5187 H 0 0 0 0 0 0 10.0462 -4.7541 4.1353 H 0 0 0 0 0 0 7.2177 -5.6536 -0.4012 H 0 0 0 0 0 0 6.0034 -8.2617 -0.3465 H 0 0 0 0 0 0 6.9929 -9.4163 -1.1884 H 0 0 0 0 0 0 9.5553 -9.5359 -0.3947 H 0 0 0 0 0 0 10.9193 -9.7842 1.6611 H 0 0 0 0 0 0 10.0137 -9.0523 3.8575 H 0 0 0 0 0 0 7.7261 -8.0835 3.9996 H 0 0 0 0 0 0 6.3524 -7.8297 1.9501 H 0 0 0 0 0 0 6.9643 -6.2297 -3.3213 H 0 0 0 0 0 0 6.0307 -7.6966 -3.0795 H 0 0 0 0 0 0 4.9353 -5.6901 -2.5167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 21 2 0 0 0 17 18 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 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 40 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 M END > ZINC00776392 > 31_S_30_40_33_32 > 14.5991 > 9.02181e-05 > 1 > 31_S_30_40_33_32 $$$$ ZINC00776406 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.2404 2.6500 -6.8131 C 0 0 0 0 0 0 -1.6975 1.4314 -6.2466 O 0 0 0 0 0 0 -2.1076 1.4318 -4.9298 C 0 0 0 0 0 0 -1.9428 2.5383 -4.0607 C 0 0 0 0 0 0 -2.3596 2.4584 -2.7201 C 0 0 0 0 0 0 -2.9543 1.2802 -2.2303 C 0 0 0 0 0 0 -3.1396 0.1848 -3.0949 C 0 0 0 0 0 0 -2.7090 0.2475 -4.4437 C 0 0 0 0 0 0 -2.8293 -0.7985 -5.3341 O 0 0 0 0 0 0 -3.4502 -2.0010 -4.8978 C 0 0 0 0 0 0 -3.5201 -3.0485 -5.9955 C 0 0 0 0 0 0 -3.7654 -4.3967 -5.6594 C 0 0 0 0 0 0 -3.8469 -5.3771 -6.6678 C 0 0 0 0 0 0 -3.6879 -5.0130 -8.0188 C 0 0 0 0 0 0 -3.4495 -3.6678 -8.3608 C 0 0 0 0 0 0 -3.3682 -2.6876 -7.3522 C 0 0 0 0 0 0 -3.3193 1.1762 -0.8178 C 0 0 0 0 0 0 -2.5004 1.3273 0.3324 C 0 0 0 0 0 0 -3.3253 1.1736 1.4119 C 0 0 0 0 0 0 -4.5783 0.9069 0.9413 O 0 0 0 0 0 0 -4.5632 0.8947 -0.4633 N 0 0 0 0 0 0 -3.1503 1.1921 2.8647 C 0 0 0 0 0 0 -4.2418 1.1655 3.7909 C 0 0 0 0 0 0 -3.8605 1.1749 5.1074 C 0 0 0 0 0 0 -2.1327 1.2120 5.2672 S 0 0 0 0 0 0 -1.9502 1.2133 3.5361 C 0 0 0 0 0 0 -1.0393 1.6285 0.3295 C 0 0 0 0 0 0 -0.5670 2.5355 1.0096 O 0 0 0 0 0 0 -0.3098 0.8465 -0.4706 N 0 0 0 0 0 0 1.1135 0.9630 -0.7508 C 0 0 1 0 0 0 1.4822 1.9265 -0.3926 H 0 0 0 0 0 0 1.9183 -0.1497 -0.0409 C 0 0 0 0 0 0 1.6226 -0.2813 1.4459 C 0 0 0 0 0 0 2.1296 0.6711 2.3551 C 0 0 0 0 0 0 1.8574 0.5513 3.7317 C 0 0 0 0 0 0 1.0779 -0.5213 4.2054 C 0 0 0 0 0 0 0.5650 -1.4707 3.3010 C 0 0 0 0 0 0 0.8374 -1.3522 1.9244 C 0 0 0 0 0 0 1.2740 0.9148 -2.2817 C 0 0 0 0 0 0 0.5320 -0.1779 -2.8062 O 0 0 0 0 0 0 -0.3161 2.9863 -6.3419 H 0 0 0 0 0 0 -1.0326 2.4972 -7.8721 H 0 0 0 0 0 0 -1.9941 3.4349 -6.7356 H 0 0 0 0 0 0 -1.4882 3.4579 -4.3947 H 0 0 0 0 0 0 -2.2148 3.3010 -2.0586 H 0 0 0 0 0 0 -3.5972 -0.7028 -2.6858 H 0 0 0 0 0 0 -2.8921 -2.4204 -4.0591 H 0 0 0 0 0 0 -4.4682 -1.7973 -4.5619 H 0 0 0 0 0 0 -3.8915 -4.6821 -4.6251 H 0 0 0 0 0 0 -4.0328 -6.4085 -6.4050 H 0 0 0 0 0 0 -3.7508 -5.7643 -8.7928 H 0 0 0 0 0 0 -3.3300 -3.3856 -9.3967 H 0 0 0 0 0 0 -3.1879 -1.6568 -7.6233 H 0 0 0 0 0 0 -5.2684 1.1414 3.4532 H 0 0 0 0 0 0 -4.4855 1.1627 5.9889 H 0 0 0 0 0 0 -0.9532 1.2311 3.1158 H 0 0 0 0 0 0 -0.7651 0.1336 -1.0228 H 0 0 0 0 0 0 1.7191 -1.1091 -0.5207 H 0 0 0 0 0 0 2.9864 0.0280 -0.1695 H 0 0 0 0 0 0 2.7221 1.5019 2.0004 H 0 0 0 0 0 0 2.2427 1.2858 4.4241 H 0 0 0 0 0 0 0.8636 -0.6096 5.2608 H 0 0 0 0 0 0 -0.0410 -2.2883 3.6639 H 0 0 0 0 0 0 0.4369 -2.0844 1.2381 H 0 0 0 0 0 0 0.8950 1.8375 -2.7245 H 0 0 0 0 0 0 2.3243 0.8320 -2.5658 H 0 0 0 0 0 0 0.5251 -0.1246 -3.7531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 21 2 0 0 0 17 18 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 26 2 0 0 0 22 23 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 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 39 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC00776406 > 30_S_29_39_32_31 > 5.91963 > 0.000110919 > 1 > 30_S_29_39_32_31 $$$$ ZINC00776427 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.7177 -6.2992 -1.2721 C 0 0 0 0 0 0 3.0697 -6.0216 -1.6047 O 0 0 0 0 0 0 4.0430 -6.9391 -1.2671 C 0 0 0 0 0 0 3.7521 -8.1581 -0.6041 C 0 0 0 0 0 0 4.7823 -9.0437 -0.2408 C 0 0 0 0 0 0 6.1196 -8.7213 -0.5245 C 0 0 0 0 0 0 6.4302 -7.5174 -1.1862 C 0 0 0 0 0 0 5.3968 -6.6325 -1.5766 C 0 0 0 0 0 0 5.7728 -5.4707 -2.2140 O 0 0 0 0 0 0 5.0368 -5.1086 -3.3764 C 0 0 0 0 0 0 7.8840 -7.1698 -1.4611 C 0 0 0 0 0 0 8.2866 -5.9994 -0.6979 N 0 0 0 0 0 0 9.5161 -5.7680 -0.2274 C 0 0 0 0 0 0 10.4581 -6.5314 -0.4199 O 0 0 0 0 0 0 9.6706 -4.5389 0.6110 C 0 0 0 0 0 0 9.1116 -3.2599 0.3422 C 0 0 0 0 0 0 9.4558 -2.3988 1.2839 N 0 0 0 0 0 0 10.2871 -3.1029 2.1674 O 0 0 0 0 0 0 10.4186 -4.3948 1.7495 C 0 0 0 0 0 0 11.2512 -5.2507 2.5931 C 0 0 0 0 0 0 12.0258 -4.8068 3.7005 C 0 0 0 0 0 0 12.6234 -5.9290 4.2034 C 0 0 0 0 0 0 12.2656 -7.0332 3.4868 O 0 0 0 0 0 0 11.4241 -6.6034 2.5041 C 0 0 0 0 0 0 8.2634 -2.8230 -0.7618 C 0 0 0 0 0 0 8.8215 -2.5804 -2.0298 C 0 0 0 0 0 0 7.9999 -2.1738 -3.0971 C 0 0 0 0 0 0 6.6036 -2.0184 -2.9102 C 0 0 0 0 0 0 6.0399 -2.2761 -1.6392 C 0 0 0 0 0 0 6.8788 -2.6640 -0.5664 C 0 0 0 0 0 0 4.6740 -2.1386 -1.5191 O 0 0 0 0 0 0 4.0284 -2.7924 -0.4335 C 0 0 0 0 0 0 2.5156 -2.7837 -0.5663 C 0 0 0 0 0 0 1.8982 -2.4971 -1.8033 C 0 0 0 0 0 0 0.4940 -2.5094 -1.9153 C 0 0 0 0 0 0 -0.3001 -2.8141 -0.7928 C 0 0 0 0 0 0 0.3111 -3.1086 0.4414 C 0 0 0 0 0 0 1.7154 -3.0952 0.5531 C 0 0 0 0 0 0 5.7348 -1.6465 -3.9151 O 0 0 0 0 0 0 6.2681 -1.3596 -5.1985 C 0 0 0 0 0 0 1.5819 -6.3804 -0.1930 H 0 0 0 0 0 0 1.0880 -5.4815 -1.6212 H 0 0 0 0 0 0 1.3650 -7.2113 -1.7549 H 0 0 0 0 0 0 2.7412 -8.4372 -0.3517 H 0 0 0 0 0 0 4.5458 -9.9671 0.2682 H 0 0 0 0 0 0 6.9064 -9.3994 -0.2258 H 0 0 0 0 0 0 5.6985 -4.5972 -4.0749 H 0 0 0 0 0 0 4.6178 -5.9732 -3.8936 H 0 0 0 0 0 0 4.2309 -4.4175 -3.1291 H 0 0 0 0 0 0 8.0089 -6.9604 -2.5242 H 0 0 0 0 0 0 8.5228 -8.0252 -1.2332 H 0 0 0 0 0 0 7.5530 -5.3295 -0.5228 H 0 0 0 0 0 0 12.1293 -3.7989 4.0759 H 0 0 0 0 0 0 13.2976 -6.1144 5.0275 H 0 0 0 0 0 0 11.0510 -7.3752 1.8471 H 0 0 0 0 0 0 9.8847 -2.7025 -2.1805 H 0 0 0 0 0 0 8.4660 -1.9938 -4.0531 H 0 0 0 0 0 0 6.4815 -2.8497 0.4193 H 0 0 0 0 0 0 4.2917 -2.2952 0.5009 H 0 0 0 0 0 0 4.3541 -3.8318 -0.3675 H 0 0 0 0 0 0 2.5017 -2.2666 -2.6701 H 0 0 0 0 0 0 0.0283 -2.2843 -2.8638 H 0 0 0 0 0 0 -1.3771 -2.8212 -0.8790 H 0 0 0 0 0 0 -0.2971 -3.3429 1.3031 H 0 0 0 0 0 0 2.1798 -3.3243 1.5012 H 0 0 0 0 0 0 5.4580 -1.0652 -5.8655 H 0 0 0 0 0 0 6.9793 -0.5334 -5.1597 H 0 0 0 0 0 0 6.7512 -2.2353 -5.6338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 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 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 55 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 39 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC00776427 > 12.5222 > 0.000108348 > 1 $$$$ ZINC00776428 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -8.4076 2.7815 -0.1439 C 0 0 0 0 0 0 -8.8689 1.8773 -1.1358 O 0 0 0 0 0 0 -8.0990 0.7697 -1.4254 C 0 0 0 0 0 0 -6.8941 0.4542 -0.7510 C 0 0 0 0 0 0 -6.1592 -0.6934 -1.0997 C 0 0 0 0 0 0 -6.6048 -1.5453 -2.1307 C 0 0 0 0 0 0 -7.8079 -1.2326 -2.7982 C 0 0 0 0 0 0 -8.5609 -0.0825 -2.4539 C 0 0 0 0 0 0 -9.7432 0.2709 -3.0709 O 0 0 0 0 0 0 -10.2422 -0.5511 -4.1182 C 0 0 0 0 0 0 -11.5435 -0.0270 -4.7014 C 0 0 0 0 0 0 -11.9873 1.2851 -4.4261 C 0 0 0 0 0 0 -13.1904 1.7593 -4.9849 C 0 0 0 0 0 0 -13.9544 0.9261 -5.8248 C 0 0 0 0 0 0 -13.5138 -0.3814 -6.1067 C 0 0 0 0 0 0 -12.3106 -0.8554 -5.5476 C 0 0 0 0 0 0 -5.8448 -2.7463 -2.5117 C 0 0 0 0 0 0 -4.4429 -2.9964 -2.5834 C 0 0 0 0 0 0 -4.3022 -4.2861 -3.0171 C 0 0 0 0 0 0 -5.5434 -4.8253 -3.1461 O 0 0 0 0 0 0 -6.5042 -3.8527 -2.8358 N 0 0 0 0 0 0 -3.1813 -5.1549 -3.3617 C 0 0 0 0 0 0 -3.2118 -6.5756 -3.3921 C 0 0 0 0 0 0 -1.9574 -6.9572 -3.7812 C 0 0 0 0 0 0 -1.1637 -5.8690 -4.0032 O 0 0 0 0 0 0 -1.9304 -4.7704 -3.7547 C 0 0 0 0 0 0 -3.3518 -2.0117 -2.3195 C 0 0 0 0 0 0 -3.4281 -0.8572 -2.7286 O 0 0 0 0 0 0 -2.3369 -2.4527 -1.5644 N 0 0 0 0 0 0 -1.2057 -1.6294 -1.1540 C 0 0 0 0 0 0 -1.5452 -0.7903 0.0886 C 0 0 0 0 0 0 -0.4185 0.1173 0.4697 C 0 0 0 0 0 0 0.4520 -0.0447 1.5178 C 0 0 0 0 0 0 1.3484 1.0122 1.5235 N 0 0 0 0 0 0 2.0862 1.1175 2.2038 H 0 0 0 0 0 0 1.0845 1.8844 0.4876 C 0 0 0 0 0 0 -0.0384 1.3345 -0.1964 C 0 0 0 0 0 0 -0.5242 2.0433 -1.3198 C 0 0 0 0 0 0 0.0824 3.2448 -1.7418 C 0 0 0 0 0 0 1.1914 3.7644 -1.0462 C 0 0 0 0 0 0 1.6966 3.0810 0.0759 C 0 0 0 0 0 0 -9.1132 3.6075 -0.0562 H 0 0 0 0 0 0 -8.3403 2.3010 0.8329 H 0 0 0 0 0 0 -7.4375 3.2040 -0.4090 H 0 0 0 0 0 0 -6.5093 1.0783 0.0400 H 0 0 0 0 0 0 -5.2460 -0.9139 -0.5684 H 0 0 0 0 0 0 -8.1334 -1.8996 -3.5812 H 0 0 0 0 0 0 -9.5126 -0.6103 -4.9272 H 0 0 0 0 0 0 -10.4178 -1.5607 -3.7430 H 0 0 0 0 0 0 -11.4063 1.9320 -3.7837 H 0 0 0 0 0 0 -13.5252 2.7632 -4.7680 H 0 0 0 0 0 0 -14.8770 1.2905 -6.2529 H 0 0 0 0 0 0 -14.0983 -1.0208 -6.7522 H 0 0 0 0 0 0 -11.9764 -1.8587 -5.7688 H 0 0 0 0 0 0 -4.0421 -7.2277 -3.1608 H 0 0 0 0 0 0 -1.4838 -7.9141 -3.9506 H 0 0 0 0 0 0 -1.4446 -3.8172 -3.9094 H 0 0 0 0 0 0 -2.3602 -3.4067 -1.2382 H 0 0 0 0 0 0 -0.9035 -0.9806 -1.9791 H 0 0 0 0 0 0 -0.3540 -2.2778 -0.9464 H 0 0 0 0 0 0 -1.8013 -1.4461 0.9212 H 0 0 0 0 0 0 -2.4355 -0.1899 -0.1058 H 0 0 0 0 0 0 0.5035 -0.8290 2.2610 H 0 0 0 0 0 0 -1.3753 1.6528 -1.8595 H 0 0 0 0 0 0 -0.3072 3.7691 -2.6036 H 0 0 0 0 0 0 1.6518 4.6861 -1.3743 H 0 0 0 0 0 0 2.5458 3.4754 0.6122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 21 2 0 0 0 17 18 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 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC00776428 > 12.1051 > 5.9925e-05 > 1 $$$$ ZINC00797771 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.9798 -9.3903 1.1374 C 0 0 0 0 0 0 0.1643 -9.2742 0.1521 C 0 0 0 0 0 0 -0.2084 -8.6716 -1.2323 C 0 0 1 0 0 0 1.0168 -8.0649 -1.9980 C 0 0 2 0 0 0 0.9326 -8.2706 -3.0667 H 0 0 0 0 0 0 2.2914 -8.7522 -1.5557 C 0 0 0 0 0 0 2.3907 -9.4698 -0.4277 C 0 0 0 0 0 0 1.3473 -9.6382 0.4842 N 0 0 0 0 0 0 3.7201 -10.0575 -0.3475 C 0 0 0 0 0 0 4.3124 -10.8589 0.6426 C 0 0 0 0 0 0 5.6442 -11.2877 0.4377 C 0 0 0 0 0 0 6.3530 -10.9173 -0.7330 C 0 0 0 0 0 0 5.7427 -10.1106 -1.7211 C 0 0 0 0 0 0 4.4190 -9.6926 -1.5001 C 0 0 0 0 0 0 3.5347 -8.8604 -2.3362 C 0 0 0 0 0 0 3.7700 -8.3903 -3.4491 O 0 0 0 0 0 0 1.0513 -6.5492 -1.8395 C 0 0 0 0 0 0 1.4782 -5.9616 -0.6316 C 0 0 0 0 0 0 1.4721 -4.5633 -0.4839 C 0 0 0 0 0 0 1.0354 -3.7276 -1.5414 C 0 0 0 0 0 0 0.6148 -4.3109 -2.7586 C 0 0 0 0 0 0 0.6231 -5.7214 -2.8971 C 0 0 0 0 0 0 0.2015 -3.4502 -3.7542 O 0 0 0 0 0 0 -0.1095 -3.9856 -5.0302 C 0 0 0 0 0 0 0.9901 -2.3514 -1.4604 O 0 0 0 0 0 0 1.3351 -1.7262 -0.2299 C 0 0 0 0 0 0 1.1613 -0.2179 -0.2584 C 0 0 0 0 0 0 0.5037 0.4241 -1.3302 C 0 0 0 0 0 0 0.3359 1.8243 -1.3218 C 0 0 0 0 0 0 0.8182 2.6011 -0.2453 C 0 0 0 0 0 0 1.4753 1.9532 0.8232 C 0 0 0 0 0 0 1.6451 0.5542 0.8186 C 0 0 0 0 0 0 0.6330 4.0955 -0.2338 C 0 0 0 0 0 0 0.0425 4.6364 -1.1958 O 0 0 0 0 0 0 -0.9360 -9.7076 -2.1144 C 0 0 0 0 0 0 -0.9518 -10.9169 -1.8756 O 0 0 0 0 0 0 -1.5363 -9.1347 -3.1703 O 0 0 0 0 0 0 -2.2433 -9.9489 -4.0895 C 0 0 0 0 0 0 -1.5981 -10.2546 0.8947 H 0 0 0 0 0 0 -0.6011 -9.5141 2.1525 H 0 0 0 0 0 0 -1.6011 -8.4951 1.1129 H 0 0 0 0 0 0 -0.9355 -7.8762 -1.0672 H 0 0 0 0 0 0 3.7598 -11.1335 1.5297 H 0 0 0 0 0 0 6.1260 -11.9038 1.1829 H 0 0 0 0 0 0 7.3705 -11.2535 -0.8716 H 0 0 0 0 0 0 6.2707 -9.8191 -2.6181 H 0 0 0 0 0 0 1.8065 -6.5765 0.1945 H 0 0 0 0 0 0 1.8056 -4.1532 0.4564 H 0 0 0 0 0 0 0.2946 -6.1869 -3.8129 H 0 0 0 0 0 0 -0.3518 -3.1693 -5.7106 H 0 0 0 0 0 0 0.7376 -4.5272 -5.4534 H 0 0 0 0 0 0 -0.9772 -4.6446 -4.9841 H 0 0 0 0 0 0 2.3760 -1.9441 0.0135 H 0 0 0 0 0 0 0.7087 -2.1138 0.5748 H 0 0 0 0 0 0 0.1226 -0.1490 -2.1624 H 0 0 0 0 0 0 -0.1672 2.3205 -2.1396 H 0 0 0 0 0 0 1.8437 2.5486 1.6466 H 0 0 0 0 0 0 2.1464 0.0801 1.6482 H 0 0 0 0 0 0 -1.5800 -10.6839 -4.5473 H 0 0 0 0 0 0 -3.0586 -10.4773 -3.5935 H 0 0 0 0 0 0 -2.6682 -9.3328 -4.8818 H 0 0 0 0 0 0 1.0739 4.7470 0.7401 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 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 47 1 0 0 0 19 20 1 0 0 0 19 48 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 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC00797771 > 4_S_6_17_3_5 > 56.4451 > 7.45936e-05 > 1 > 3_R_35_2_4_42 > 4_S_6_17_3_5 $$$$ ZINC00797803 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -8.7496 3.5150 -1.0309 C 0 0 0 0 0 0 -8.0769 4.4952 -0.0927 C 0 0 0 0 0 0 -7.6305 3.9070 1.2759 C 0 0 1 0 0 0 -6.4970 4.7364 1.9709 C 0 0 2 0 0 0 -6.6582 4.7654 3.0503 H 0 0 0 0 0 0 -6.5626 6.1792 1.5150 C 0 0 0 0 0 0 -7.2203 6.5779 0.4171 C 0 0 0 0 0 0 -7.8881 5.7113 -0.4498 N 0 0 0 0 0 0 -7.1495 8.0282 0.3142 C 0 0 0 0 0 0 -7.6531 8.9061 -0.6599 C 0 0 0 0 0 0 -7.4233 10.2904 -0.4853 C 0 0 0 0 0 0 -6.7070 10.7700 0.6403 C 0 0 0 0 0 0 -6.2070 9.8736 1.6130 C 0 0 0 0 0 0 -6.4438 8.5013 1.4225 C 0 0 0 0 0 0 -6.0527 7.3470 2.2521 C 0 0 0 0 0 0 -5.4578 7.3575 3.3292 O 0 0 0 0 0 0 -5.1389 4.0811 1.7474 C 0 0 0 0 0 0 -4.4557 4.2267 0.5215 C 0 0 0 0 0 0 -3.2158 3.5914 0.3179 C 0 0 0 0 0 0 -2.6373 2.7911 1.3355 C 0 0 0 0 0 0 -3.3261 2.6528 2.5612 C 0 0 0 0 0 0 -4.5647 3.2910 2.7636 C 0 0 0 0 0 0 -2.6693 1.6862 3.8327 Cl 0 0 0 0 0 0 -1.4358 2.1275 1.2006 O 0 0 0 0 0 0 -0.7539 2.1993 -0.0464 C 0 0 0 0 0 0 0.5133 1.3643 -0.0845 C 0 0 0 0 0 0 1.3727 1.4668 -1.1984 C 0 0 0 0 0 0 2.5440 0.6866 -1.2668 C 0 0 0 0 0 0 2.8730 -0.2085 -0.2259 C 0 0 0 0 0 0 2.0104 -0.3073 0.8881 C 0 0 0 0 0 0 0.8371 0.4717 0.9606 C 0 0 0 0 0 0 4.1221 -1.0455 -0.3062 C 0 0 0 0 0 0 4.3811 -1.8319 0.6324 O 0 0 0 0 0 0 -8.8322 3.7341 2.2280 C 0 0 0 0 0 0 -9.9302 4.2637 2.0450 O 0 0 0 0 0 0 -8.5323 2.9502 3.2759 O 0 0 0 0 0 0 -9.5227 2.6972 4.2571 C 0 0 0 0 0 0 -8.7434 3.8958 -2.0528 H 0 0 0 0 0 0 -8.2318 2.5560 -1.0220 H 0 0 0 0 0 0 -9.7856 3.3583 -0.7302 H 0 0 0 0 0 0 -7.2575 2.8976 1.1014 H 0 0 0 0 0 0 -8.1977 8.5264 -1.5125 H 0 0 0 0 0 0 -7.7979 10.9893 -1.2190 H 0 0 0 0 0 0 -6.5403 11.8314 0.7564 H 0 0 0 0 0 0 -5.6583 10.2243 2.4757 H 0 0 0 0 0 0 -4.8785 4.8214 -0.2764 H 0 0 0 0 0 0 -2.7280 3.7309 -0.6343 H 0 0 0 0 0 0 -5.0702 3.1607 3.7092 H 0 0 0 0 0 0 -0.4840 3.2349 -0.2588 H 0 0 0 0 0 0 -1.4034 1.8454 -0.8484 H 0 0 0 0 0 0 1.1395 2.1408 -2.0082 H 0 0 0 0 0 0 3.2049 0.7610 -2.1189 H 0 0 0 0 0 0 2.2630 -0.9928 1.6847 H 0 0 0 0 0 0 0.1921 0.3747 1.8213 H 0 0 0 0 0 0 -9.1193 2.0478 5.0340 H 0 0 0 0 0 0 -9.8516 3.6259 4.7254 H 0 0 0 0 0 0 -10.3899 2.2039 3.8160 H 0 0 0 0 0 0 4.8585 -0.9283 -1.3118 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 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 2 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC00797803 > 4_S_6_17_3_5 > 55.5027 > 6.64465e-05 > 1 > 3_R_34_2_4_41 > 4_S_6_17_3_5 $$$$ ZINC00832150 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -12.1000 7.0326 1.3053 C 0 0 0 0 0 0 -10.8829 6.1425 1.1628 C 0 0 0 0 0 0 -9.6397 6.6952 0.7965 C 0 0 0 0 0 0 -8.5091 5.8662 0.6680 C 0 0 0 0 0 0 -8.6012 4.4803 0.9051 C 0 0 0 0 0 0 -9.8529 3.9291 1.2742 C 0 0 0 0 0 0 -10.9849 4.7576 1.4024 C 0 0 0 0 0 0 -7.4465 3.7479 0.7540 O 0 0 0 0 0 0 -7.4618 2.3666 1.1151 C 0 0 0 0 0 0 -6.0518 1.7888 0.9653 C 0 0 0 0 0 0 -5.8216 0.6244 1.2911 O 0 0 0 0 0 0 -5.1283 2.6200 0.4631 N 0 0 0 0 0 0 -3.8122 2.3392 0.3146 N 0 0 0 0 0 0 -3.1034 3.2607 -0.2346 C 0 0 0 0 0 0 -1.6323 3.1615 -0.4051 C 0 0 0 0 0 0 -1.0442 1.8788 -0.2589 C 0 0 0 0 0 0 0.3354 1.6771 -0.4351 C 0 0 0 0 0 0 1.1606 2.7616 -0.7650 C 0 0 0 0 0 0 0.6024 4.0436 -0.9079 C 0 0 0 0 0 0 -0.7827 4.2743 -0.7252 C 0 0 0 0 0 0 -1.1945 5.6935 -0.8873 C 0 0 0 0 0 0 -2.3021 6.1796 -0.4565 N 0 0 0 0 0 0 -2.5599 7.4894 -0.6786 N 0 0 0 0 0 0 -3.7390 8.0769 -0.4250 C 0 0 0 0 0 0 -4.7175 7.4723 0.0152 O 0 0 0 0 0 0 -3.8366 9.5748 -0.7237 C 0 0 0 0 0 0 -2.6134 10.0338 -1.3007 O 0 0 0 0 0 0 -2.5159 11.3654 -1.6390 C 0 0 0 0 0 0 -3.5502 12.3158 -1.4487 C 0 0 0 0 0 0 -3.3616 13.6599 -1.8253 C 0 0 0 0 0 0 -2.1421 14.0735 -2.3967 C 0 0 0 0 0 0 -1.1097 13.1343 -2.5864 C 0 0 0 0 0 0 -1.2997 11.7910 -2.2095 C 0 0 0 0 0 0 -1.9403 15.5201 -2.7980 C 0 0 0 0 0 0 -12.1776 7.4017 2.3282 H 0 0 0 0 0 0 -12.0365 7.8895 0.6341 H 0 0 0 0 0 0 -13.0126 6.4859 1.0664 H 0 0 0 0 0 0 -9.5437 7.7556 0.6138 H 0 0 0 0 0 0 -7.5579 6.2987 0.3893 H 0 0 0 0 0 0 -9.9724 2.8734 1.4630 H 0 0 0 0 0 0 -11.9323 4.3230 1.6864 H 0 0 0 0 0 0 -8.1395 1.8065 0.4697 H 0 0 0 0 0 0 -7.7811 2.2401 2.1506 H 0 0 0 0 0 0 -5.4265 3.5584 0.2277 H 0 0 0 0 0 0 -3.6116 4.1507 -0.6021 H 0 0 0 0 0 0 -1.6562 1.0209 -0.0149 H 0 0 0 0 0 0 0.7553 0.6878 -0.3196 H 0 0 0 0 0 0 2.2221 2.6114 -0.9030 H 0 0 0 0 0 0 1.2654 4.8619 -1.1512 H 0 0 0 0 0 0 -0.4916 6.3552 -1.3967 H 0 0 0 0 0 0 -1.8217 8.0561 -1.0728 H 0 0 0 0 0 0 -4.6709 9.7374 -1.4076 H 0 0 0 0 0 0 -4.0442 10.0994 0.2100 H 0 0 0 0 0 0 -4.5000 12.0430 -1.0152 H 0 0 0 0 0 0 -4.1595 14.3722 -1.6719 H 0 0 0 0 0 0 -0.1682 13.4384 -3.0205 H 0 0 0 0 0 0 -0.5018 11.0793 -2.3599 H 0 0 0 0 0 0 -1.5339 16.0892 -1.9617 H 0 0 0 0 0 0 -1.2479 15.5994 -3.6366 H 0 0 0 0 0 0 -2.8840 15.9765 -3.0982 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 14 15 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 21 1 0 0 0 21 22 2 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 24 25 2 0 0 0 24 26 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC00832150 > 35.7392 > 6.78465e-05 > 1 $$$$ ZINC00839638 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.1852 1.4125 3.1728 C 0 0 0 0 0 0 -0.8500 1.6754 4.3793 S 0 0 0 0 0 0 -1.1324 0.8766 5.5783 O 0 0 0 0 0 0 -0.5751 3.1152 4.4742 O 0 0 0 0 0 0 0.5289 0.9619 3.5891 N 0 0 0 0 0 0 1.2059 1.8292 2.6220 C 0 0 0 0 0 0 1.7204 1.1359 1.3671 C 0 0 0 0 0 0 0.8782 0.2690 0.6397 C 0 0 0 0 0 0 1.3537 -0.3760 -0.5180 C 0 0 0 0 0 0 2.6792 -0.1713 -0.9570 C 0 0 0 0 0 0 3.5136 0.7183 -0.2398 C 0 0 0 0 0 0 3.0365 1.3664 0.9164 C 0 0 0 0 0 0 3.1721 -0.8744 -2.1889 C 0 0 0 0 0 0 2.4165 -1.1143 -3.1297 O 0 0 0 0 0 0 4.4494 -1.2752 -2.1268 N 0 0 0 0 0 0 5.1088 -1.9353 -3.1127 N 0 0 0 0 0 0 6.3080 -2.3628 -2.9016 C 0 0 0 0 0 0 7.0307 -2.3367 -1.6103 C 0 0 0 0 0 0 6.4057 -2.8095 -0.4322 C 0 0 0 0 0 0 7.0862 -2.7916 0.7982 C 0 0 0 0 0 0 8.4052 -2.3107 0.8578 C 0 0 0 0 0 0 9.0441 -1.8559 -0.3110 C 0 0 0 0 0 0 8.3681 -1.8674 -1.5585 C 0 0 0 0 0 0 8.9440 -1.4326 -2.7357 O 0 0 0 0 0 0 10.2752 -0.9325 -2.7110 C 0 0 0 0 0 0 10.7389 -0.4752 -4.0825 C 0 0 0 0 0 0 12.1178 -0.4291 -4.3785 C 0 0 0 0 0 0 12.5584 0.0102 -5.6426 C 0 0 0 0 0 0 11.6219 0.4110 -6.6150 C 0 0 0 0 0 0 10.2450 0.3747 -6.3220 C 0 0 0 0 0 0 9.8046 -0.0642 -5.0581 C 0 0 0 0 0 0 1.0797 -0.2278 3.9408 C 0 0 0 0 0 0 2.4787 -0.3674 4.1121 C 0 0 0 0 0 0 3.0425 -1.6122 4.4528 C 0 0 0 0 0 0 2.2155 -2.7370 4.6270 C 0 0 0 0 0 0 0.8241 -2.6126 4.4606 C 0 0 0 0 0 0 0.2621 -1.3673 4.1189 C 0 0 0 0 0 0 -2.3098 0.3458 3.0063 H 0 0 0 0 0 0 -3.1003 1.8298 3.5880 H 0 0 0 0 0 0 -1.9372 1.9192 2.2437 H 0 0 0 0 0 0 2.0135 2.3554 3.1318 H 0 0 0 0 0 0 0.5226 2.6082 2.2823 H 0 0 0 0 0 0 -0.1334 0.0899 0.9735 H 0 0 0 0 0 0 0.7026 -1.0399 -1.0703 H 0 0 0 0 0 0 4.5207 0.9199 -0.5756 H 0 0 0 0 0 0 3.6863 2.0412 1.4551 H 0 0 0 0 0 0 4.9782 -1.0896 -1.2891 H 0 0 0 0 0 0 6.8514 -2.7743 -3.7532 H 0 0 0 0 0 0 5.3994 -3.2036 -0.4715 H 0 0 0 0 0 0 6.5994 -3.1548 1.6925 H 0 0 0 0 0 0 8.9332 -2.2988 1.8009 H 0 0 0 0 0 0 10.0599 -1.5033 -0.2205 H 0 0 0 0 0 0 10.9539 -1.7091 -2.3543 H 0 0 0 0 0 0 10.3454 -0.0804 -2.0333 H 0 0 0 0 0 0 12.8426 -0.7324 -3.6370 H 0 0 0 0 0 0 13.6149 0.0405 -5.8666 H 0 0 0 0 0 0 11.9591 0.7476 -7.5849 H 0 0 0 0 0 0 9.5252 0.6840 -7.0661 H 0 0 0 0 0 0 8.7460 -0.0859 -4.8410 H 0 0 0 0 0 0 3.1351 0.4804 3.9899 H 0 0 0 0 0 0 4.1107 -1.7017 4.5840 H 0 0 0 0 0 0 2.6460 -3.6921 4.8919 H 0 0 0 0 0 0 0.1841 -3.4719 4.5979 H 0 0 0 0 0 0 -0.8079 -1.2958 3.9992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 32 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 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 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00839638 > 1.2029 > 0.000104812 > 1 $$$$ ZINC00839639 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.4225 10.9753 -2.9876 C 0 0 0 0 0 0 -8.9611 11.5830 -2.2274 S 0 0 0 0 0 0 -9.9239 11.8750 -3.2969 O 0 0 0 0 0 0 -8.6217 12.5967 -1.2199 O 0 0 0 0 0 0 -9.5810 10.2007 -1.3606 N 0 0 0 0 0 0 -8.9945 9.9350 -0.0459 C 0 0 0 0 0 0 -7.6789 9.1780 -0.1103 C 0 0 0 0 0 0 -6.5119 9.7359 0.4509 C 0 0 0 0 0 0 -5.2870 9.0463 0.3650 C 0 0 0 0 0 0 -5.2163 7.7858 -0.2667 C 0 0 0 0 0 0 -6.3875 7.2336 -0.8364 C 0 0 0 0 0 0 -7.6118 7.9248 -0.7537 C 0 0 0 0 0 0 -3.8965 7.0759 -0.3632 C 0 0 0 0 0 0 -2.8513 7.7102 -0.5009 O 0 0 0 0 0 0 -3.9616 5.7424 -0.2284 N 0 0 0 0 0 0 -2.8912 4.9115 -0.2640 N 0 0 0 0 0 0 -3.1183 3.6519 -0.1391 C 0 0 0 0 0 0 -2.0617 2.6168 -0.1440 C 0 0 0 0 0 0 -2.4636 1.3048 -0.4838 C 0 0 0 0 0 0 -1.5341 0.2506 -0.5289 C 0 0 0 0 0 0 -0.1853 0.4983 -0.2275 C 0 0 0 0 0 0 0.2296 1.7955 0.1243 C 0 0 0 0 0 0 -0.6965 2.8698 0.1758 C 0 0 0 0 0 0 -0.3261 4.1443 0.5525 O 0 0 0 0 0 0 1.0507 4.4569 0.7183 C 0 0 0 0 0 0 1.2654 5.9310 1.0110 C 0 0 0 0 0 0 2.4309 6.3572 1.6827 C 0 0 0 0 0 0 2.6393 7.7268 1.9421 C 0 0 0 0 0 0 1.6855 8.6765 1.5265 C 0 0 0 0 0 0 0.5250 8.2561 0.8486 C 0 0 0 0 0 0 0.3186 6.8882 0.5886 C 0 0 0 0 0 0 -10.5980 9.4259 -1.8031 C 0 0 0 0 0 0 -11.7449 9.2034 -1.0053 C 0 0 0 0 0 0 -12.7886 8.3768 -1.4649 C 0 0 0 0 0 0 -12.6981 7.7630 -2.7281 C 0 0 0 0 0 0 -11.5641 7.9818 -3.5322 C 0 0 0 0 0 0 -10.5213 8.8087 -3.0717 C 0 0 0 0 0 0 -7.6432 10.1239 -3.6236 H 0 0 0 0 0 0 -6.9988 11.7815 -3.5819 H 0 0 0 0 0 0 -6.7197 10.6917 -2.2084 H 0 0 0 0 0 0 -9.6643 9.3477 0.5810 H 0 0 0 0 0 0 -8.8599 10.8722 0.4947 H 0 0 0 0 0 0 -6.5454 10.7021 0.9350 H 0 0 0 0 0 0 -4.3923 9.4856 0.7856 H 0 0 0 0 0 0 -6.3543 6.2872 -1.3563 H 0 0 0 0 0 0 -8.5006 7.4979 -1.1969 H 0 0 0 0 0 0 -4.8579 5.3149 -0.0641 H 0 0 0 0 0 0 -4.1467 3.3011 -0.0405 H 0 0 0 0 0 0 -3.4960 1.0968 -0.7251 H 0 0 0 0 0 0 -1.8553 -0.7460 -0.7964 H 0 0 0 0 0 0 0.5334 -0.3080 -0.2602 H 0 0 0 0 0 0 1.2725 1.9374 0.3605 H 0 0 0 0 0 0 1.4632 3.8753 1.5440 H 0 0 0 0 0 0 1.6066 4.2090 -0.1872 H 0 0 0 0 0 0 3.1672 5.6345 2.0022 H 0 0 0 0 0 0 3.5310 8.0494 2.4596 H 0 0 0 0 0 0 1.8429 9.7267 1.7250 H 0 0 0 0 0 0 -0.2132 8.9758 0.5233 H 0 0 0 0 0 0 -0.5746 6.5771 0.0646 H 0 0 0 0 0 0 -11.8436 9.6808 -0.0416 H 0 0 0 0 0 0 -13.6631 8.2207 -0.8501 H 0 0 0 0 0 0 -13.5012 7.1332 -3.0836 H 0 0 0 0 0 0 -11.4952 7.5206 -4.5066 H 0 0 0 0 0 0 -9.6624 8.9686 -3.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 32 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 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 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00839639 > 1.0335 > 0.000113238 > 1 $$$$ ZINC00839871 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.9149 3.0767 0.6909 C 0 0 0 0 0 0 1.6604 1.4250 0.5144 S 0 0 0 0 0 0 2.5991 1.2208 1.6254 O 0 0 0 0 0 0 2.0896 1.2462 -0.8792 O 0 0 0 0 0 0 0.3304 0.3253 0.7775 N 0 0 0 0 0 0 -0.4940 0.0108 -0.3906 C 0 0 0 0 0 0 -1.4208 1.1415 -0.7984 C 0 0 0 0 0 0 -2.4052 1.6037 0.1004 C 0 0 0 0 0 0 -3.2553 2.6650 -0.2659 C 0 0 0 0 0 0 -3.1233 3.2678 -1.5319 C 0 0 0 0 0 0 -2.1412 2.8092 -2.4313 C 0 0 0 0 0 0 -1.2912 1.7472 -2.0659 C 0 0 0 0 0 0 0.1352 -0.3533 1.9316 C 0 0 0 0 0 0 0.0260 0.3463 3.1532 C 0 0 0 0 0 0 -0.1822 -0.3442 4.3630 C 0 0 0 0 0 0 -0.2792 -1.7543 4.3729 C 0 0 0 0 0 0 -0.1902 -2.4548 3.1519 C 0 0 0 0 0 0 0.0237 -1.7631 1.9438 C 0 0 0 0 0 0 -0.5095 -2.5086 5.6507 C 0 0 0 0 0 0 -1.2118 -3.5186 5.6695 O 0 0 0 0 0 0 0.1556 -2.0344 6.7148 N 0 0 0 0 0 0 0.0821 -2.5652 7.9593 N 0 0 0 0 0 0 0.8089 -2.0292 8.8737 C 0 0 0 0 0 0 0.8099 -2.5194 10.2608 C 0 0 0 0 0 0 0.0001 -3.6063 10.6658 C 0 0 0 0 0 0 0.0197 -4.0500 12.0025 C 0 0 0 0 0 0 0.8502 -3.4136 12.9440 C 0 0 0 0 0 0 1.6687 -2.3345 12.5488 C 0 0 0 0 0 0 1.6400 -1.8887 11.2129 C 0 0 0 0 0 0 2.4820 -1.6938 13.4484 O 0 0 0 0 0 0 3.3896 -2.4521 14.1427 C 0 0 0 0 0 0 3.3676 -2.4331 15.5513 C 0 0 0 0 0 0 4.2942 -3.1991 16.2857 C 0 0 0 0 0 0 5.2504 -3.9839 15.6119 C 0 0 0 0 0 0 5.2810 -4.0000 14.2037 C 0 0 0 0 0 0 4.3544 -3.2334 13.4700 C 0 0 0 0 0 0 0.4538 3.1648 1.6692 H 0 0 0 0 0 0 1.7051 3.8159 0.5835 H 0 0 0 0 0 0 0.1730 3.2233 -0.0902 H 0 0 0 0 0 0 0.1504 -0.2694 -1.2247 H 0 0 0 0 0 0 -1.1292 -0.8573 -0.2160 H 0 0 0 0 0 0 -2.5055 1.1443 1.0738 H 0 0 0 0 0 0 -4.0099 3.0155 0.4235 H 0 0 0 0 0 0 -3.7764 4.0811 -1.8141 H 0 0 0 0 0 0 -2.0390 3.2723 -3.4023 H 0 0 0 0 0 0 -0.5328 1.4073 -2.7575 H 0 0 0 0 0 0 0.1018 1.4224 3.1712 H 0 0 0 0 0 0 -0.2776 0.2213 5.2783 H 0 0 0 0 0 0 -0.2760 -3.5329 3.1452 H 0 0 0 0 0 0 0.1165 -2.3314 1.0301 H 0 0 0 0 0 0 0.7671 -1.2429 6.5947 H 0 0 0 0 0 0 1.4547 -1.1822 8.6355 H 0 0 0 0 0 0 -0.6431 -4.1055 9.9537 H 0 0 0 0 0 0 -0.6037 -4.8791 12.3047 H 0 0 0 0 0 0 0.8625 -3.7548 13.9693 H 0 0 0 0 0 0 2.2664 -1.0561 10.9279 H 0 0 0 0 0 0 2.6356 -1.8293 16.0674 H 0 0 0 0 0 0 4.2718 -3.1830 17.3657 H 0 0 0 0 0 0 5.9616 -4.5714 16.1749 H 0 0 0 0 0 0 6.0155 -4.5993 13.6855 H 0 0 0 0 0 0 4.3816 -3.2465 12.3903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 13 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 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 46 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 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 21 51 1 0 0 0 22 23 2 0 0 0 23 24 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 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00839871 > -12.1286 > 6.41045e-05 > 1 $$$$ ZINC00840598 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -3.3576 -6.1140 -9.2267 C 0 0 0 0 0 0 -4.3192 -5.5522 -8.3694 C 0 0 0 0 0 0 -4.1561 -4.2398 -7.8865 C 0 0 0 0 0 0 -3.0282 -3.4610 -8.2503 C 0 0 0 0 0 0 -2.0614 -4.0453 -9.1152 C 0 0 0 0 0 0 -2.2304 -5.3600 -9.5983 C 0 0 0 0 0 0 -0.9195 -3.3184 -9.5024 C 0 0 0 0 0 0 -0.7274 -2.0106 -9.0307 C 0 0 0 0 0 0 -1.6732 -1.4277 -8.1706 C 0 0 0 0 0 0 -2.8365 -2.1297 -7.7730 C 0 0 0 0 0 0 -3.8404 -1.4661 -6.8070 C 0 0 1 0 0 0 -4.8412 -1.7493 -7.1344 H 0 0 0 0 0 0 -3.5975 -2.0174 -5.3810 C 0 0 0 0 0 0 -4.7620 -1.8081 -4.4128 C 0 0 0 0 0 0 -5.6253 -2.6776 -4.2973 O 0 0 0 0 0 0 -4.7089 -0.7007 -3.6547 N 0 0 0 0 0 0 -5.6205 -0.3004 -2.6365 C 0 0 0 0 0 0 -7.0137 -0.4512 -2.8364 C 0 0 0 0 0 0 -7.9333 0.0067 -1.8756 C 0 0 0 0 0 0 -7.4731 0.6395 -0.7081 C 0 0 0 0 0 0 -6.0910 0.8025 -0.5001 C 0 0 0 0 0 0 -5.1541 0.3229 -1.4424 C 0 0 0 0 0 0 -3.6903 0.5293 -1.1499 C 0 0 0 0 0 0 -3.2746 1.6814 -1.0212 O 0 0 0 0 0 0 -2.8838 -0.5593 -1.0404 N 0 0 0 0 0 0 -1.4237 -0.4015 -0.9388 C 0 0 0 0 0 0 -0.6728 -1.4436 -1.7891 C 0 0 0 0 0 0 -1.0971 -2.8979 -1.4863 C 0 0 0 0 0 0 -0.5693 -3.3879 -0.1250 C 0 0 0 0 0 0 0.8783 -3.8309 -0.3680 C 0 0 0 0 0 0 0.9831 -4.1387 -1.8678 C 0 0 0 0 0 0 -0.4083 -3.8740 -2.4536 C 0 0 0 0 0 0 -2.6292 -2.9898 -1.5977 C 0 0 0 0 0 0 -3.3629 -1.9265 -0.7593 C 0 0 0 0 0 0 -3.8586 0.0929 -6.8073 C 0 0 0 0 0 0 -4.1905 0.7090 -8.1648 C 0 0 0 0 0 0 -5.2678 0.3690 -8.6976 O 0 0 0 0 0 0 -3.4861 -7.1184 -9.6012 H 0 0 0 0 0 0 -5.1900 -6.1221 -8.0814 H 0 0 0 0 0 0 -4.9212 -3.8524 -7.2320 H 0 0 0 0 0 0 -1.4951 -5.7934 -10.2592 H 0 0 0 0 0 0 -0.1906 -3.7552 -10.1676 H 0 0 0 0 0 0 0.1375 -1.4413 -9.3362 H 0 0 0 0 0 0 -1.5021 -0.4125 -7.8450 H 0 0 0 0 0 0 -2.6778 -1.6023 -4.9686 H 0 0 0 0 0 0 -3.4331 -3.0940 -5.4254 H 0 0 0 0 0 0 -3.9213 -0.0941 -3.8276 H 0 0 0 0 0 0 -7.3898 -0.9053 -3.7430 H 0 0 0 0 0 0 -8.9925 -0.1134 -2.0490 H 0 0 0 0 0 0 -8.1792 1.0075 0.0219 H 0 0 0 0 0 0 -5.7420 1.3004 0.3934 H 0 0 0 0 0 0 -1.1381 -0.4778 0.1099 H 0 0 0 0 0 0 -1.0981 0.5890 -1.2625 H 0 0 0 0 0 0 -0.8632 -1.2263 -2.8415 H 0 0 0 0 0 0 0.4018 -1.3173 -1.6529 H 0 0 0 0 0 0 -0.6459 -2.6452 0.6686 H 0 0 0 0 0 0 -1.1471 -4.2540 0.2012 H 0 0 0 0 0 0 1.1383 -4.6942 0.2456 H 0 0 0 0 0 0 1.5677 -3.0270 -0.1067 H 0 0 0 0 0 0 1.3050 -5.1636 -2.0558 H 0 0 0 0 0 0 1.7170 -3.4781 -2.3317 H 0 0 0 0 0 0 -0.9608 -4.8148 -2.4842 H 0 0 0 0 0 0 -0.3653 -3.5028 -3.4790 H 0 0 0 0 0 0 -2.9760 -3.9836 -1.3115 H 0 0 0 0 0 0 -2.9111 -2.8767 -2.6424 H 0 0 0 0 0 0 -3.1999 -2.1234 0.3006 H 0 0 0 0 0 0 -4.4346 -2.0488 -0.9128 H 0 0 0 0 0 0 -4.6295 0.4637 -6.1346 H 0 0 0 0 0 0 -2.9182 0.5047 -6.4441 H 0 0 0 0 0 0 -3.3810 1.5533 -8.6051 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 34 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 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 70 1 0 0 0 M CHG 1 70 -1 M END > ZINC00840598 > 11_S_10_35_13_12 > 58.97 > 0.00010545 > 1 > 11_S_10_35_13_12 $$$$ ZINC00844045 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -14.0938 2.2443 -2.6388 C 0 0 0 0 0 0 -13.4545 2.5134 -1.3996 O 0 0 0 0 0 0 -12.0944 2.3153 -1.3141 C 0 0 0 0 0 0 -11.4944 2.5388 -0.0604 C 0 0 0 0 0 0 -10.1094 2.3583 0.1189 C 0 0 0 0 0 0 -9.2904 1.9468 -0.9532 C 0 0 0 0 0 0 -9.8901 1.7333 -2.2133 C 0 0 0 0 0 0 -11.2757 1.9100 -2.3962 C 0 0 0 0 0 0 -7.8379 1.7738 -0.7538 C 0 0 0 0 0 0 -7.0815 2.8936 -0.3504 C 0 0 0 0 0 0 -5.6955 2.7731 -0.1461 C 0 0 0 0 0 0 -5.0553 1.6044 -0.3292 N 0 0 0 0 0 0 -5.7636 0.5288 -0.7063 C 0 0 0 0 0 0 -7.1561 0.5442 -0.9371 C 0 0 0 0 0 0 -7.8667 -0.6688 -1.3292 C 0 0 0 0 0 0 -8.4336 -1.6280 -1.6415 N 0 0 0 0 0 0 -4.7569 -0.9102 -0.9288 S 0 0 0 0 0 0 -4.0706 -1.2816 0.7188 C 0 0 0 0 0 0 -2.9803 -0.3273 1.2132 C 0 0 0 0 0 0 -2.7782 -0.2340 2.4221 O 0 0 0 0 0 0 -2.2903 0.3417 0.2767 N 0 0 0 0 0 0 -1.3312 1.3724 0.4349 C 0 0 0 0 0 0 -0.5125 1.5112 1.5793 C 0 0 0 0 0 0 0.3984 2.5799 1.6698 C 0 0 0 0 0 0 0.5080 3.5099 0.6147 C 0 0 0 0 0 0 -0.2946 3.3584 -0.5355 C 0 0 0 0 0 0 -1.2187 2.2902 -0.6319 C 0 0 0 0 0 0 -2.0335 2.0907 -1.7263 O 0 0 0 0 0 0 -2.3420 3.2224 -2.5256 C 0 0 0 0 0 0 1.4575 4.6418 0.7034 C 0 0 0 0 0 0 2.1773 4.8652 1.6754 O 0 0 0 0 0 0 -4.8515 3.9135 0.2620 C 0 0 0 0 0 0 -5.0819 5.2099 -0.2527 C 0 0 0 0 0 0 -4.2697 6.2965 0.1296 C 0 0 0 0 0 0 -3.2134 6.1007 1.0386 C 0 0 0 0 0 0 -2.9749 4.8185 1.5657 C 0 0 0 0 0 0 -3.7916 3.7378 1.1811 C 0 0 0 0 0 0 -13.7236 2.8991 -3.4286 H 0 0 0 0 0 0 -13.9609 1.2038 -2.9387 H 0 0 0 0 0 0 -15.1642 2.4234 -2.5375 H 0 0 0 0 0 0 -12.1073 2.8498 0.7732 H 0 0 0 0 0 0 -9.6734 2.5339 1.0917 H 0 0 0 0 0 0 -9.2825 1.4253 -3.0520 H 0 0 0 0 0 0 -11.6858 1.7274 -3.3776 H 0 0 0 0 0 0 -7.5688 3.8449 -0.1924 H 0 0 0 0 0 0 -3.6541 -2.2883 0.7022 H 0 0 0 0 0 0 -4.8866 -1.2893 1.4419 H 0 0 0 0 0 0 -2.6622 0.2608 -0.6603 H 0 0 0 0 0 0 -0.5735 0.8101 2.3986 H 0 0 0 0 0 0 1.0131 2.6823 2.5538 H 0 0 0 0 0 0 -0.1929 4.0695 -1.3409 H 0 0 0 0 0 0 -3.1718 2.9771 -3.1882 H 0 0 0 0 0 0 -2.6485 4.0744 -1.9164 H 0 0 0 0 0 0 -1.4948 3.5103 -3.1485 H 0 0 0 0 0 0 1.4739 5.2847 -0.1771 H 0 0 0 0 0 0 -5.8829 5.3730 -0.9585 H 0 0 0 0 0 0 -4.4572 7.2807 -0.2751 H 0 0 0 0 0 0 -2.5894 6.9318 1.3347 H 0 0 0 0 0 0 -2.1657 4.6567 2.2638 H 0 0 0 0 0 0 -3.5971 2.7565 1.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 32 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 3 0 0 0 17 18 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 22 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 30 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 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 30 31 2 0 0 0 30 55 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC00844045 > -34.2102 > 7.28195e-05 > 1 $$$$ ZINC00846214 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 1.4466 -0.4370 -1.8965 C 0 0 0 0 0 0 2.5247 0.5793 -1.4774 C 0 0 0 0 0 0 2.5521 1.7637 -2.4644 C 0 0 0 0 0 0 2.3911 1.0163 0.0102 C 0 0 1 0 0 0 2.3015 0.1170 0.6239 H 0 0 0 0 0 0 3.6045 1.7794 0.5637 C 0 0 0 0 0 0 3.5452 3.0061 0.6654 O 0 0 0 0 0 0 4.6749 1.0328 0.8853 N 0 0 0 0 0 0 5.9350 1.4368 1.4064 C 0 0 0 0 0 0 6.1607 2.6821 2.0418 C 0 0 0 0 0 0 7.4345 3.0030 2.5488 C 0 0 0 0 0 0 8.4960 2.0843 2.4357 C 0 0 0 0 0 0 9.7726 2.4034 2.9423 C 0 0 0 0 0 0 10.8288 1.4785 2.8280 C 0 0 0 0 0 0 10.6117 0.2329 2.2076 C 0 0 0 0 0 0 9.3380 -0.0905 1.7001 C 0 0 0 0 0 0 8.2769 0.8324 1.8116 C 0 0 0 0 0 0 6.9998 0.5150 1.3053 C 0 0 0 0 0 0 1.2016 1.8318 0.2196 N 0 0 0 0 0 0 0.0059 1.4069 0.6326 C 0 0 0 0 0 0 -0.2529 0.2154 0.8129 O 0 0 0 0 0 0 -1.0451 2.4783 0.7890 C 0 0 0 0 0 0 -0.6661 3.7409 1.3068 C 0 0 0 0 0 0 -1.6113 4.7698 1.4695 C 0 0 0 0 0 0 -2.9550 4.5457 1.1270 C 0 0 0 0 0 0 -3.3541 3.2938 0.6263 C 0 0 0 0 0 0 -2.4119 2.2516 0.4466 C 0 0 0 0 0 0 -2.8149 0.9700 -0.0259 N 0 0 0 0 0 0 -3.7871 0.6418 -0.8908 C 0 0 0 0 0 0 -4.6251 1.4245 -1.3361 O 0 0 0 0 0 0 -3.8424 -0.8192 -1.2420 C 0 0 0 0 0 0 -2.6675 -1.6054 -1.3070 C 0 0 0 0 0 0 -2.7367 -2.9697 -1.6526 C 0 0 0 0 0 0 -3.9833 -3.5734 -1.9503 C 0 0 0 0 0 0 -5.1478 -2.7829 -1.8999 C 0 0 0 0 0 0 -5.0807 -1.4192 -1.5545 C 0 0 0 0 0 0 -4.1424 -4.8975 -2.2960 O 0 0 0 0 0 0 -2.9859 -5.7190 -2.3515 C 0 0 0 0 0 0 0.4557 0.0168 -1.9262 H 0 0 0 0 0 0 1.6485 -0.8372 -2.8905 H 0 0 0 0 0 0 1.4029 -1.2800 -1.2062 H 0 0 0 0 0 0 3.4822 0.0652 -1.5754 H 0 0 0 0 0 0 3.3491 2.4696 -2.2276 H 0 0 0 0 0 0 2.7209 1.4192 -3.4851 H 0 0 0 0 0 0 1.6111 2.3148 -2.4591 H 0 0 0 0 0 0 4.5839 0.0496 0.6871 H 0 0 0 0 0 0 5.3715 3.4088 2.1611 H 0 0 0 0 0 0 7.5890 3.9589 3.0276 H 0 0 0 0 0 0 9.9475 3.3566 3.4199 H 0 0 0 0 0 0 11.8062 1.7255 3.2168 H 0 0 0 0 0 0 11.4232 -0.4751 2.1208 H 0 0 0 0 0 0 9.1829 -1.0485 1.2258 H 0 0 0 0 0 0 6.8457 -0.4430 0.8313 H 0 0 0 0 0 0 1.3541 2.8263 0.1252 H 0 0 0 0 0 0 0.3584 3.9317 1.5946 H 0 0 0 0 0 0 -1.3072 5.7290 1.8641 H 0 0 0 0 0 0 -3.6862 5.3305 1.2563 H 0 0 0 0 0 0 -4.3987 3.1465 0.3931 H 0 0 0 0 0 0 -2.1976 0.2099 0.2314 H 0 0 0 0 0 0 -1.6991 -1.1729 -1.1001 H 0 0 0 0 0 0 -1.8159 -3.5310 -1.6858 H 0 0 0 0 0 0 -6.1039 -3.2289 -2.1320 H 0 0 0 0 0 0 -5.9863 -0.8291 -1.5284 H 0 0 0 0 0 0 -2.2781 -5.3603 -3.1000 H 0 0 0 0 0 0 -2.4904 -5.7757 -1.3814 H 0 0 0 0 0 0 -3.2771 -6.7311 -2.6322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00846214 > 4_S_19_6_2_5 > 11.7294 > 8.97387e-05 > 1 > 4_S_19_6_2_5 $$$$ ZINC00846686 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -1.0132 16.8993 4.4148 C 0 0 0 0 0 0 0.2573 17.5320 4.4712 O 0 0 0 0 0 0 1.3445 16.8413 3.9839 C 0 0 0 0 0 0 2.5677 17.5354 3.9180 C 0 0 0 0 0 0 3.7242 16.9127 3.4096 C 0 0 0 0 0 0 3.6827 15.5741 2.9634 C 0 0 0 0 0 0 2.4559 14.8725 3.0329 C 0 0 0 0 0 0 1.3013 15.4965 3.5434 C 0 0 0 0 0 0 4.9189 14.9414 2.3845 C 0 0 0 0 0 0 5.8156 15.6404 1.9141 O 0 0 0 0 0 0 4.9661 13.6032 2.4690 N 0 0 0 0 0 0 5.9517 12.7100 1.9628 C 0 0 0 0 0 0 7.3249 13.0539 1.9982 C 0 0 0 0 0 0 8.3029 12.1556 1.5359 C 0 0 0 0 0 0 7.9232 10.8951 1.0454 C 0 0 0 0 0 0 6.5632 10.5364 1.0131 C 0 0 0 0 0 0 5.5626 11.4338 1.4595 C 0 0 0 0 0 0 4.1175 11.0080 1.3974 C 0 0 0 0 0 0 3.3092 11.3290 2.2694 O 0 0 0 0 0 0 3.7744 10.3251 0.3035 N 0 0 0 0 0 0 2.4520 9.7981 -0.0066 C 0 0 1 0 0 0 1.8309 9.7957 0.8918 H 0 0 0 0 0 0 1.7678 10.6642 -1.0865 C 0 0 0 0 0 0 1.2711 12.0186 -0.6087 C 0 0 0 0 0 0 -0.0423 12.1521 -0.1107 C 0 0 0 0 0 0 -0.5120 13.4075 0.3197 C 0 0 0 0 0 0 0.3279 14.5341 0.2595 C 0 0 0 0 0 0 1.6413 14.4066 -0.2349 C 0 0 0 0 0 0 2.1106 13.1517 -0.6698 C 0 0 0 0 0 0 -0.1381 15.7396 0.6925 O 0 0 0 0 0 0 2.6254 8.3466 -0.4611 C 0 0 0 0 0 0 3.6254 8.0474 -1.1145 O 0 0 0 0 0 0 1.6413 7.4959 -0.1225 N 0 0 0 0 0 0 1.5052 6.1079 -0.4034 C 0 0 0 0 0 0 2.5715 5.2808 -0.8335 C 0 0 0 0 0 0 2.3575 3.9105 -1.0767 C 0 0 0 0 0 0 1.0809 3.3464 -0.8878 C 0 0 0 0 0 0 0.8641 1.9745 -1.1309 C 0 0 0 0 0 0 -0.4148 1.4169 -0.9372 C 0 0 0 0 0 0 -1.4795 2.2286 -0.5000 C 0 0 0 0 0 0 -1.2676 3.5997 -0.2556 C 0 0 0 0 0 0 0.0112 4.1633 -0.4485 C 0 0 0 0 0 0 0.2298 5.5349 -0.2061 C 0 0 0 0 0 0 -1.7754 17.5895 4.7761 H 0 0 0 0 0 0 -1.2773 16.6222 3.3929 H 0 0 0 0 0 0 -1.0445 16.0127 5.0493 H 0 0 0 0 0 0 2.6155 18.5616 4.2521 H 0 0 0 0 0 0 4.6493 17.4700 3.3559 H 0 0 0 0 0 0 2.3703 13.8553 2.6770 H 0 0 0 0 0 0 0.3865 14.9235 3.5642 H 0 0 0 0 0 0 4.1239 13.1616 2.8155 H 0 0 0 0 0 0 7.6463 14.0089 2.3889 H 0 0 0 0 0 0 9.3464 12.4338 1.5679 H 0 0 0 0 0 0 8.6763 10.2009 0.7000 H 0 0 0 0 0 0 6.2968 9.5547 0.6472 H 0 0 0 0 0 0 4.5031 10.0603 -0.3441 H 0 0 0 0 0 0 2.4417 10.8088 -1.9327 H 0 0 0 0 0 0 0.9104 10.1272 -1.4958 H 0 0 0 0 0 0 -0.7009 11.2979 -0.0595 H 0 0 0 0 0 0 -1.5186 13.5081 0.6985 H 0 0 0 0 0 0 2.2977 15.2635 -0.2826 H 0 0 0 0 0 0 3.1194 13.0645 -1.0471 H 0 0 0 0 0 0 0.5365 16.3986 0.7705 H 0 0 0 0 0 0 0.8731 7.9093 0.3814 H 0 0 0 0 0 0 3.5685 5.6678 -0.9788 H 0 0 0 0 0 0 3.1819 3.2956 -1.4066 H 0 0 0 0 0 0 1.6754 1.3448 -1.4660 H 0 0 0 0 0 0 -0.5786 0.3654 -1.1243 H 0 0 0 0 0 0 -2.4597 1.7990 -0.3519 H 0 0 0 0 0 0 -2.0915 4.2128 0.0793 H 0 0 0 0 0 0 -0.5949 6.1464 0.1288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 49 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 51 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 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 56 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 43 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 43 1 0 0 0 43 71 1 0 0 0 M END > ZINC00846686 > 21_S_20_31_23_22 > 1.22949 > 4.4186e-05 > 1 > 21_S_20_31_23_22 $$$$ ZINC00848232 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.3815 -2.1450 -0.7123 C 0 0 0 0 0 0 -5.2069 -1.1181 0.2530 O 0 0 0 0 0 0 -4.1121 -0.2916 0.1308 C 0 0 0 0 0 0 -3.9355 0.6853 1.1291 C 0 0 0 0 0 0 -2.8424 1.5719 1.0851 C 0 0 0 0 0 0 -1.8971 1.5006 0.0408 C 0 0 0 0 0 0 -2.0796 0.5281 -0.9660 C 0 0 0 0 0 0 -3.1703 -0.3626 -0.9243 C 0 0 0 0 0 0 -0.7626 2.4443 0.0001 C 0 0 0 0 0 0 -1.0436 3.8210 -0.1101 C 0 0 0 0 0 0 0.0054 4.7575 -0.1578 C 0 0 0 0 0 0 1.2949 4.3722 -0.1000 N 0 0 0 0 0 0 1.5779 3.0618 0.0133 C 0 0 0 0 0 0 0.5960 2.0484 0.0716 C 0 0 0 0 0 0 0.9686 0.6442 0.2147 C 0 0 0 0 0 0 1.2589 -0.4705 0.3257 N 0 0 0 0 0 0 3.3152 2.7206 0.0893 S 0 0 0 0 0 0 4.1620 4.3143 -0.1669 C 0 0 0 0 0 0 5.6860 4.2265 -0.1710 C 0 0 0 0 0 0 6.3536 5.0663 -0.7738 O 0 0 0 0 0 0 6.2581 3.2285 0.5079 N 0 0 0 0 0 0 7.6526 3.1081 0.5364 N 0 0 0 0 0 0 8.2268 2.1266 1.2397 C 0 0 0 0 0 0 7.5550 1.3174 1.8786 O 0 0 0 0 0 0 9.7588 2.0199 1.2450 C 0 0 0 0 0 0 10.4420 3.0603 0.3648 C 0 0 0 0 0 0 10.6927 2.7839 -0.9968 C 0 0 0 0 0 0 11.3084 3.7518 -1.8134 C 0 0 0 0 0 0 11.6794 4.9978 -1.2726 C 0 0 0 0 0 0 11.4370 5.2752 0.0863 C 0 0 0 0 0 0 10.8214 4.3085 0.9046 C 0 0 0 0 0 0 -0.2329 6.2135 -0.2711 C 0 0 0 0 0 0 -1.3941 6.8076 0.2775 C 0 0 0 0 0 0 -1.6271 8.1925 0.1630 C 0 0 0 0 0 0 -0.6982 9.0097 -0.5062 C 0 0 0 0 0 0 0.4627 8.4385 -1.0577 C 0 0 0 0 0 0 0.6900 7.0533 -0.9395 C 0 0 0 0 0 0 -5.5236 -1.7321 -1.7119 H 0 0 0 0 0 0 -4.5344 -2.8324 -0.7213 H 0 0 0 0 0 0 -6.2719 -2.7231 -0.4654 H 0 0 0 0 0 0 -4.6476 0.7506 1.9389 H 0 0 0 0 0 0 -2.7272 2.3109 1.8646 H 0 0 0 0 0 0 -1.3726 0.4591 -1.7802 H 0 0 0 0 0 0 -3.2609 -1.0916 -1.7148 H 0 0 0 0 0 0 -2.0699 4.1506 -0.1793 H 0 0 0 0 0 0 3.8348 4.7375 -1.1169 H 0 0 0 0 0 0 3.8587 5.0116 0.6141 H 0 0 0 0 0 0 5.7966 2.4821 1.0154 H 0 0 0 0 0 0 8.1153 3.8202 -0.0187 H 0 0 0 0 0 0 10.1112 2.1178 2.2721 H 0 0 0 0 0 0 10.0394 1.0192 0.9153 H 0 0 0 0 0 0 10.4096 1.8315 -1.4228 H 0 0 0 0 0 0 11.4957 3.5390 -2.8561 H 0 0 0 0 0 0 12.1507 5.7406 -1.9002 H 0 0 0 0 0 0 11.7229 6.2312 0.5010 H 0 0 0 0 0 0 10.6380 4.5330 1.9459 H 0 0 0 0 0 0 -2.1147 6.2010 0.8053 H 0 0 0 0 0 0 -2.5181 8.6285 0.5916 H 0 0 0 0 0 0 -0.8741 10.0722 -0.5945 H 0 0 0 0 0 0 1.1809 9.0614 -1.5715 H 0 0 0 0 0 0 1.5857 6.6284 -1.3696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 32 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 3 0 0 0 17 18 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 22 1 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 25 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00848232 > -41.0137 > 0.000101116 > 1 $$$$ ZINC00849967 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.3669 -3.0653 0.1276 C 0 0 0 0 0 0 -5.2602 -2.2234 -0.1427 O 0 0 0 0 0 0 -4.0645 -2.5138 0.4008 C 0 0 0 0 0 0 -3.8690 -3.4869 1.1312 O 0 0 0 0 0 0 -2.9991 -1.5377 0.0279 C 0 0 0 0 0 0 -1.6917 -1.7140 0.5324 C 0 0 0 0 0 0 -0.6646 -0.8099 0.1994 C 0 0 0 0 0 0 -0.9222 0.2928 -0.6416 C 0 0 0 0 0 0 -2.2290 0.4701 -1.1551 C 0 0 0 0 0 0 -3.2556 -0.4351 -0.8210 C 0 0 0 0 0 0 0.1733 1.1492 -0.9358 N 0 0 0 0 0 0 0.2094 2.3485 -1.5455 C 0 0 0 0 0 0 -0.7761 2.9460 -1.9709 O 0 0 0 0 0 0 1.5918 2.9936 -1.6940 C 0 0 0 0 0 0 2.5971 2.1390 -1.1505 O 0 0 0 0 0 0 3.8782 2.5251 -1.1921 C 0 0 0 0 0 0 4.2812 3.5846 -1.6703 O 0 0 0 0 0 0 4.8011 1.4840 -0.5712 C 0 0 0 0 0 0 6.5487 1.9829 -0.5693 S 0 0 0 0 0 0 7.2764 0.6041 0.2769 C 0 0 0 0 0 0 6.4933 -0.4313 0.5351 N 0 0 0 0 0 0 7.0537 -1.4705 1.1751 C 0 0 0 0 0 0 8.4066 -1.4402 1.5436 C 0 0 0 0 0 0 9.1423 -0.2898 1.2160 C 0 0 0 0 0 0 8.5549 0.7330 0.5749 N 0 0 0 0 0 0 10.5774 -0.1305 1.5454 C 0 0 0 0 0 0 11.1553 -0.8113 2.6433 C 0 0 0 0 0 0 12.5232 -0.6696 2.9517 C 0 0 0 0 0 0 13.3401 0.1600 2.1623 C 0 0 0 0 0 0 12.7850 0.8474 1.0680 C 0 0 0 0 0 0 11.4166 0.7011 0.7659 C 0 0 0 0 0 0 6.1682 -2.6201 1.4625 C 0 0 0 0 0 0 6.3743 -3.4298 2.6037 C 0 0 0 0 0 0 5.5363 -4.5296 2.8768 C 0 0 0 0 0 0 4.4751 -4.8387 2.0065 C 0 0 0 0 0 0 4.2542 -4.0458 0.8657 C 0 0 0 0 0 0 5.0954 -2.9471 0.5996 C 0 0 0 0 0 0 -7.2527 -2.6910 -0.3852 H 0 0 0 0 0 0 -6.1756 -4.0817 -0.2190 H 0 0 0 0 0 0 -6.5792 -3.0964 1.1971 H 0 0 0 0 0 0 -1.4712 -2.5496 1.1821 H 0 0 0 0 0 0 0.3239 -0.9738 0.6034 H 0 0 0 0 0 0 -2.4742 1.2898 -1.8132 H 0 0 0 0 0 0 -4.2420 -0.2685 -1.2292 H 0 0 0 0 0 0 1.0805 0.8383 -0.6233 H 0 0 0 0 0 0 1.7798 3.1820 -2.7527 H 0 0 0 0 0 0 1.5881 3.9564 -1.1797 H 0 0 0 0 0 0 4.4865 1.2988 0.4555 H 0 0 0 0 0 0 4.7005 0.5476 -1.1192 H 0 0 0 0 0 0 8.8704 -2.2829 2.0308 H 0 0 0 0 0 0 10.5431 -1.4424 3.2690 H 0 0 0 0 0 0 12.9449 -1.1948 3.7966 H 0 0 0 0 0 0 14.3890 0.2721 2.3971 H 0 0 0 0 0 0 13.4056 1.4893 0.4593 H 0 0 0 0 0 0 11.0005 1.2355 -0.0767 H 0 0 0 0 0 0 7.1776 -3.1999 3.2875 H 0 0 0 0 0 0 5.7068 -5.1348 3.7558 H 0 0 0 0 0 0 3.8314 -5.6819 2.2137 H 0 0 0 0 0 0 3.4414 -4.2802 0.1934 H 0 0 0 0 0 0 4.9210 -2.3456 -0.2808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 16 17 2 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 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 32 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 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 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC00849967 > -122.168 > 9.58312e-05 > 1 $$$$ ZINC00853511 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.3974 -1.3109 3.1953 C 0 0 0 0 0 0 5.2502 -0.8177 1.8717 O 0 0 0 0 0 0 4.1430 -0.0511 1.5836 C 0 0 0 0 0 0 3.9977 0.3853 0.2531 C 0 0 0 0 0 0 2.8949 1.1719 -0.1316 C 0 0 0 0 0 0 1.9081 1.5390 0.8069 C 0 0 0 0 0 0 2.0589 1.1104 2.1434 C 0 0 0 0 0 0 3.1593 0.3212 2.5318 C 0 0 0 0 0 0 0.7636 2.3745 0.3929 C 0 0 0 0 0 0 1.0259 3.6657 -0.1078 C 0 0 0 0 0 0 -0.0334 4.4983 -0.5134 C 0 0 0 0 0 0 -1.3149 4.0891 -0.4448 N 0 0 0 0 0 0 -1.5797 2.8573 0.0257 C 0 0 0 0 0 0 -0.5871 1.9517 0.4601 C 0 0 0 0 0 0 -0.9425 0.6203 0.9416 C 0 0 0 0 0 0 -1.2218 -0.4350 1.3259 N 0 0 0 0 0 0 -3.3084 2.4652 0.0476 S 0 0 0 0 0 0 -4.1815 3.9361 -0.5924 C 0 0 0 0 0 0 -5.7026 3.8031 -0.6623 C 0 0 0 0 0 0 -6.3640 4.7730 -1.0228 O 0 0 0 0 0 0 -6.2175 2.6109 -0.3124 N 0 0 0 0 0 0 -7.5666 2.1651 -0.2650 C 0 0 0 0 0 0 -7.8068 0.9164 0.3450 C 0 0 0 0 0 0 -9.1118 0.3934 0.4269 C 0 0 0 0 0 0 -10.2074 1.1135 -0.1080 C 0 0 0 0 0 0 -9.9636 2.3564 -0.7224 C 0 0 0 0 0 0 -8.6601 2.8818 -0.8057 C 0 0 0 0 0 0 -11.5143 0.6795 -0.0730 O 0 0 0 0 0 0 -11.7897 -0.5686 0.5454 C 0 0 0 0 0 0 0.1846 5.8665 -1.0336 C 0 0 0 0 0 0 1.2814 6.6469 -0.6016 C 0 0 0 0 0 0 1.4974 7.9467 -1.1017 C 0 0 0 0 0 0 0.6130 8.5030 -2.0565 C 0 0 0 0 0 0 -0.4812 7.7316 -2.4895 C 0 0 0 0 0 0 -0.6928 6.4336 -1.9861 C 0 0 0 0 0 0 0.7455 9.7615 -2.6001 O 0 0 0 0 0 0 1.8317 10.5675 -2.1679 C 0 0 0 0 0 0 5.4942 -0.4971 3.9152 H 0 0 0 0 0 0 4.5586 -1.9480 3.4793 H 0 0 0 0 0 0 6.3036 -1.9134 3.2559 H 0 0 0 0 0 0 4.7420 0.1093 -0.4799 H 0 0 0 0 0 0 2.8050 1.4924 -1.1595 H 0 0 0 0 0 0 1.3201 1.3857 2.8822 H 0 0 0 0 0 0 3.2250 0.0143 3.5644 H 0 0 0 0 0 0 2.0472 4.0095 -0.1824 H 0 0 0 0 0 0 -3.9391 4.7936 0.0361 H 0 0 0 0 0 0 -3.8113 4.1618 -1.5927 H 0 0 0 0 0 0 -5.5177 1.9481 -0.0104 H 0 0 0 0 0 0 -6.9899 0.3452 0.7612 H 0 0 0 0 0 0 -9.2451 -0.5641 0.9056 H 0 0 0 0 0 0 -10.7893 2.9151 -1.1379 H 0 0 0 0 0 0 -8.5307 3.8348 -1.2950 H 0 0 0 0 0 0 -11.5050 -0.5632 1.5984 H 0 0 0 0 0 0 -12.8603 -0.7663 0.4948 H 0 0 0 0 0 0 -11.2791 -1.3870 0.0360 H 0 0 0 0 0 0 1.9667 6.2548 0.1347 H 0 0 0 0 0 0 2.3491 8.4978 -0.7338 H 0 0 0 0 0 0 -1.1670 8.1424 -3.2163 H 0 0 0 0 0 0 -1.5419 5.8661 -2.3385 H 0 0 0 0 0 0 1.7936 11.5278 -2.6819 H 0 0 0 0 0 0 1.7797 10.7652 -1.0963 H 0 0 0 0 0 0 2.7905 10.1046 -2.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 3 0 0 0 17 18 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 22 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00853511 > -27.6463 > 7.28839e-05 > 1 $$$$ ZINC00856106 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.1356 -0.7843 -3.1567 C 0 0 0 0 0 0 6.6685 -1.1438 -1.7775 C 0 0 0 0 0 0 6.0443 -0.7321 -0.5709 C 0 0 0 0 0 0 6.6443 -1.1286 0.6632 C 0 0 0 0 0 0 7.8189 -1.9271 0.6179 C 0 0 0 0 0 0 8.3350 -2.2839 -0.6450 C 0 0 0 0 0 0 7.7760 -1.9085 -1.8084 N 0 0 0 0 0 0 9.7832 -3.2801 -0.8477 S 0 0 0 0 0 0 10.0787 -3.3716 -2.6410 C 0 0 0 0 0 0 11.3065 -4.2031 -3.0031 C 0 0 0 0 0 0 11.9710 -4.8181 -2.1679 O 0 0 0 0 0 0 11.5553 -4.1805 -4.3175 O 0 0 0 0 0 0 12.6636 -4.9080 -4.8205 C 0 0 0 0 0 0 12.7872 -4.7876 -6.3275 C 0 0 0 0 0 0 13.0438 -5.9333 -7.1092 C 0 0 0 0 0 0 13.1757 -5.8216 -8.5075 C 0 0 0 0 0 0 13.0565 -4.5631 -9.1284 C 0 0 0 0 0 0 12.8073 -3.4156 -8.3507 C 0 0 0 0 0 0 12.6756 -3.5274 -6.9525 C 0 0 0 0 0 0 8.4877 -2.3575 1.8437 C 0 0 0 0 0 0 9.0105 -2.6966 2.8190 N 0 0 0 0 0 0 6.0655 -0.7210 1.9646 C 0 0 0 0 0 0 6.1693 0.6142 2.4121 C 0 0 0 0 0 0 5.5867 1.0110 3.6313 C 0 0 0 0 0 0 4.8975 0.0717 4.4207 C 0 0 0 0 0 0 4.7934 -1.2639 3.9897 C 0 0 0 0 0 0 5.3732 -1.6556 2.7674 C 0 0 0 0 0 0 4.8157 0.1471 -0.6161 C 0 0 0 0 0 0 4.8101 1.1548 -1.3192 O 0 0 0 0 0 0 3.7688 -0.2738 0.1153 N 0 0 0 0 0 0 2.5176 0.3644 0.3193 C 0 0 0 0 0 0 1.8422 0.0983 1.5297 C 0 0 0 0 0 0 0.5864 0.6804 1.7888 C 0 0 0 0 0 0 -0.0089 1.5265 0.8343 C 0 0 0 0 0 0 0.6523 1.7873 -0.3807 C 0 0 0 0 0 0 1.9088 1.2068 -0.6415 C 0 0 0 0 0 0 6.2859 0.2771 -3.3556 H 0 0 0 0 0 0 6.6467 -1.3443 -3.9407 H 0 0 0 0 0 0 5.0710 -1.0046 -3.2354 H 0 0 0 0 0 0 9.2033 -3.8039 -3.1248 H 0 0 0 0 0 0 10.2022 -2.3623 -3.0327 H 0 0 0 0 0 0 13.5835 -4.5400 -4.3636 H 0 0 0 0 0 0 12.5642 -5.9596 -4.5470 H 0 0 0 0 0 0 13.1389 -6.9015 -6.6389 H 0 0 0 0 0 0 13.3694 -6.7016 -9.1039 H 0 0 0 0 0 0 13.1579 -4.4775 -10.2008 H 0 0 0 0 0 0 12.7182 -2.4493 -8.8260 H 0 0 0 0 0 0 12.4863 -2.6450 -6.3582 H 0 0 0 0 0 0 6.6910 1.3438 1.8083 H 0 0 0 0 0 0 5.6697 2.0371 3.9606 H 0 0 0 0 0 0 4.4553 0.3750 5.3591 H 0 0 0 0 0 0 4.2741 -1.9888 4.6004 H 0 0 0 0 0 0 5.2933 -2.6852 2.4483 H 0 0 0 0 0 0 3.9430 -1.0753 0.6986 H 0 0 0 0 0 0 2.2870 -0.5437 2.2764 H 0 0 0 0 0 0 0.0799 0.4789 2.7215 H 0 0 0 0 0 0 -0.9722 1.9743 1.0327 H 0 0 0 0 0 0 0.1962 2.4332 -1.1168 H 0 0 0 0 0 0 2.3876 1.4162 -1.5868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 22 1 0 0 0 5 6 2 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 1 0 0 0 9 40 1 0 0 0 9 41 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 42 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 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 21 3 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00856106 > -9.54267 > 8.53245e-05 > 1 $$$$ ZINC00859158 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.1092 -2.6468 1.6078 C 0 0 0 0 0 0 -1.2536 -2.2900 1.0389 C 0 0 0 0 0 0 -1.3349 -1.1095 0.0464 C 0 0 1 0 0 0 -2.7827 -0.5644 -0.1249 C 0 0 2 0 0 0 -2.9734 0.1572 0.6724 H 0 0 0 0 0 0 -3.8364 -1.6399 0.1123 C 0 0 0 0 0 0 -3.5382 -2.7535 0.8162 C 0 0 0 0 0 0 -2.2661 -3.0046 1.3435 N 0 0 0 0 0 0 -4.7335 -4.0220 1.1441 S 0 0 0 0 0 0 -3.8607 -5.2259 2.1916 C 0 0 0 0 0 0 -4.7659 -6.3954 2.5560 C 0 0 0 0 0 0 -5.0699 -6.6322 3.7254 O 0 0 0 0 0 0 -5.1573 -7.1068 1.4843 O 0 0 0 0 0 0 -5.9887 -8.2439 1.6545 C 0 0 0 0 0 0 -5.1852 -9.5120 1.8730 C 0 0 0 0 0 0 -4.6388 -10.2008 0.7705 C 0 0 0 0 0 0 -3.8911 -11.3778 0.9722 C 0 0 0 0 0 0 -3.6863 -11.8671 2.2772 C 0 0 0 0 0 0 -4.2275 -11.1785 3.3805 C 0 0 0 0 0 0 -4.9758 -10.0022 3.1785 C 0 0 0 0 0 0 -5.1504 -1.4250 -0.4118 C 0 0 0 0 0 0 -6.2016 -1.2384 -0.8614 N 0 0 0 0 0 0 -2.9233 0.1731 -1.4575 C 0 0 0 0 0 0 -3.1257 -0.5334 -2.6605 C 0 0 0 0 0 0 -3.1840 0.1564 -3.8844 C 0 0 0 0 0 0 -3.0156 1.5624 -3.9305 C 0 0 0 0 0 0 -2.7953 2.2750 -2.7296 C 0 0 0 0 0 0 -2.7697 1.5743 -1.4987 C 0 0 0 0 0 0 -2.6026 3.6369 -2.8338 O 0 0 0 0 0 0 -2.2893 4.3702 -1.6586 C 0 0 0 0 0 0 -3.0351 2.2940 -5.0995 O 0 0 0 0 0 0 -3.4098 1.6381 -6.3012 C 0 0 0 0 0 0 -0.3751 0.0507 0.3883 C 0 0 0 0 0 0 -0.2955 0.4711 1.5419 O 0 0 0 0 0 0 0.2975 0.5801 -0.6503 N 0 0 0 0 0 0 1.1376 1.7224 -0.6583 C 0 0 0 0 0 0 1.9472 2.0932 0.4412 C 0 0 0 0 0 0 2.7710 3.2327 0.3609 C 0 0 0 0 0 0 2.7979 4.0044 -0.8164 C 0 0 0 0 0 0 2.0024 3.6331 -1.9169 C 0 0 0 0 0 0 1.1798 2.4929 -1.8399 C 0 0 0 0 0 0 0.3375 -2.0144 2.4664 H 0 0 0 0 0 0 0.1259 -3.6852 1.9404 H 0 0 0 0 0 0 0.8910 -2.5208 0.8590 H 0 0 0 0 0 0 -1.0218 -1.5353 -0.9076 H 0 0 0 0 0 0 -2.9835 -5.6024 1.6665 H 0 0 0 0 0 0 -3.5171 -4.7349 3.1019 H 0 0 0 0 0 0 -6.6949 -8.1005 2.4743 H 0 0 0 0 0 0 -6.5891 -8.3648 0.7527 H 0 0 0 0 0 0 -4.7910 -9.8243 -0.2308 H 0 0 0 0 0 0 -3.4734 -11.9044 0.1263 H 0 0 0 0 0 0 -3.1119 -12.7691 2.4326 H 0 0 0 0 0 0 -4.0670 -11.5502 4.3823 H 0 0 0 0 0 0 -5.3831 -9.4699 4.0270 H 0 0 0 0 0 0 -3.2365 -1.6086 -2.6585 H 0 0 0 0 0 0 -3.3479 -0.4201 -4.7816 H 0 0 0 0 0 0 -2.5997 2.0978 -0.5699 H 0 0 0 0 0 0 -2.1273 5.4156 -1.9208 H 0 0 0 0 0 0 -3.1071 4.3352 -0.9377 H 0 0 0 0 0 0 -1.3754 4.0043 -1.1884 H 0 0 0 0 0 0 -4.3968 1.1810 -6.2165 H 0 0 0 0 0 0 -3.4537 2.3681 -7.1092 H 0 0 0 0 0 0 -2.6805 0.8781 -6.5839 H 0 0 0 0 0 0 0.0460 0.2252 -1.5600 H 0 0 0 0 0 0 1.9488 1.5137 1.3531 H 0 0 0 0 0 0 3.3828 3.5139 1.2058 H 0 0 0 0 0 0 3.4289 4.8797 -0.8751 H 0 0 0 0 0 0 2.0206 4.2245 -2.8210 H 0 0 0 0 0 0 0.5691 2.2294 -2.6922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 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 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 3 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC00859158 > 4_S_6_23_3_5 > 36.8265 > 6.02072e-05 > 1 > 3_R_33_2_4_45 > 4_S_6_23_3_5 $$$$ ZINC00863821 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7140 16.8235 -1.5781 C 0 0 0 0 0 0 -3.5039 15.9095 -1.4697 C 0 0 0 0 0 0 -2.3783 16.3633 -1.2619 O 0 0 0 0 0 0 -3.8268 14.6123 -1.6342 O 0 0 0 0 0 0 -2.8510 13.6580 -1.4957 C 0 0 0 0 0 0 -2.2715 13.0935 -2.6496 C 0 0 0 0 0 0 -1.2930 12.0897 -2.5340 C 0 0 0 0 0 0 -0.8866 11.6392 -1.2591 C 0 0 0 0 0 0 -1.4798 12.1966 -0.1062 C 0 0 0 0 0 0 -2.4785 13.1970 -0.2111 C 0 0 0 0 0 0 -3.1271 13.7501 0.8746 O 0 0 0 0 0 0 -2.7654 13.3100 2.1747 C 0 0 0 0 0 0 0.1152 10.5757 -1.1009 C 0 0 0 0 0 0 0.4987 9.8460 -2.0865 N 0 0 0 0 0 0 1.3797 8.8572 -1.8102 N 0 0 0 0 0 0 1.7362 7.8952 -2.6750 C 0 0 0 0 0 0 1.3345 7.8410 -3.8349 O 0 0 0 0 0 0 2.7019 6.8363 -2.1451 C 0 0 0 0 0 0 2.3284 6.3219 -0.4367 S 0 0 0 0 0 0 0.8000 5.5022 -0.7580 C 0 0 0 0 0 0 0.6919 4.5839 -1.7136 N 0 0 0 0 0 0 -0.6208 4.1803 -1.5942 C 0 0 0 0 0 0 -1.3491 3.2174 -2.3239 C 0 0 0 0 0 0 -2.7012 2.9574 -2.0139 C 0 0 0 0 0 0 -3.3407 3.6576 -0.9696 C 0 0 0 0 0 0 -2.6310 4.6233 -0.2282 C 0 0 0 0 0 0 -1.2824 4.8786 -0.5443 C 0 0 0 0 0 0 -0.3196 5.7448 -0.0330 N 0 0 0 0 0 0 -0.4919 6.6717 1.0804 C 0 0 0 0 0 0 -1.6369 7.6613 0.8921 C 0 0 0 0 0 0 -2.2945 8.1749 2.0302 C 0 0 0 0 0 0 -3.3478 9.0997 1.8899 C 0 0 0 0 0 0 -3.7532 9.5170 0.6083 C 0 0 0 0 0 0 -3.1037 9.0087 -0.5319 C 0 0 0 0 0 0 -2.0465 8.0893 -0.3917 C 0 0 0 0 0 0 -5.4433 16.5718 -0.8089 H 0 0 0 0 0 0 -4.4146 17.8632 -1.4478 H 0 0 0 0 0 0 -5.1821 16.7148 -2.5558 H 0 0 0 0 0 0 -2.5776 13.4340 -3.6276 H 0 0 0 0 0 0 -0.8589 11.6665 -3.4296 H 0 0 0 0 0 0 -1.1745 11.8200 0.8576 H 0 0 0 0 0 0 -3.3620 13.8451 2.9134 H 0 0 0 0 0 0 -2.9599 12.2444 2.3038 H 0 0 0 0 0 0 -1.7157 13.5164 2.3877 H 0 0 0 0 0 0 0.5096 10.3967 -0.0991 H 0 0 0 0 0 0 1.7351 8.8191 -0.8665 H 0 0 0 0 0 0 3.7116 7.2437 -2.1792 H 0 0 0 0 0 0 2.6931 5.9690 -2.8062 H 0 0 0 0 0 0 -0.8569 2.6851 -3.1234 H 0 0 0 0 0 0 -3.2508 2.2194 -2.5826 H 0 0 0 0 0 0 -4.3797 3.4567 -0.7428 H 0 0 0 0 0 0 -3.1176 5.1755 0.5623 H 0 0 0 0 0 0 -0.6657 6.0786 1.9790 H 0 0 0 0 0 0 0.4212 7.2388 1.2537 H 0 0 0 0 0 0 -1.9939 7.8610 3.0196 H 0 0 0 0 0 0 -3.8483 9.4870 2.7657 H 0 0 0 0 0 0 -4.5600 10.2277 0.4976 H 0 0 0 0 0 0 -3.4077 9.3313 -1.5178 H 0 0 0 0 0 0 -1.5535 7.7243 -1.2823 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 2 0 0 0 2 4 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 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 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 18 47 1 0 0 0 18 48 1 0 0 0 19 20 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 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 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00863821 > -7.39662 > 0.000124211 > 1 $$$$ ZINC00863821 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.6437 16.3694 -3.1825 C 0 0 0 0 0 0 -3.4200 15.5276 -2.8578 C 0 0 0 0 0 0 -2.2816 15.9427 -3.0761 O 0 0 0 0 0 0 -3.7447 14.3278 -2.3371 O 0 0 0 0 0 0 -2.7401 13.4917 -1.9209 C 0 0 0 0 0 0 -2.3213 12.4426 -2.7629 C 0 0 0 0 0 0 -1.3052 11.5629 -2.3486 C 0 0 0 0 0 0 -0.7048 11.7177 -1.0791 C 0 0 0 0 0 0 -1.1413 12.7585 -0.2305 C 0 0 0 0 0 0 -2.1663 13.6491 -0.6379 C 0 0 0 0 0 0 -2.6547 14.6687 0.1525 O 0 0 0 0 0 0 -1.9659 14.9854 1.3528 C 0 0 0 0 0 0 0.3498 10.8050 -0.6109 C 0 0 0 0 0 0 0.7059 9.7698 -1.2854 N 0 0 0 0 0 0 1.6583 8.9745 -0.7463 N 0 0 0 0 0 0 2.0566 7.8206 -1.2993 C 0 0 0 0 0 0 1.6545 7.3976 -2.3838 O 0 0 0 0 0 0 2.9681 6.9299 -0.4647 C 0 0 0 0 0 0 2.0115 5.8666 0.6581 S 0 0 0 0 0 0 0.5637 5.3525 -0.2174 C 0 0 0 0 0 0 -0.8175 4.6137 -1.8366 C 0 0 0 0 0 0 -1.3840 4.1580 -3.0253 C 0 0 0 0 0 0 -2.7831 3.9595 -3.0283 C 0 0 0 0 0 0 -3.5635 4.2143 -1.8794 C 0 0 0 0 0 0 -2.9765 4.6763 -0.6808 C 0 0 0 0 0 0 -1.5961 4.8701 -0.6869 C 0 0 0 0 0 0 -0.7005 5.3303 0.2840 N 0 0 0 0 0 0 -1.2056 5.7208 1.6110 C 0 0 0 0 0 0 -2.1679 6.8985 1.5474 C 0 0 0 0 0 0 -1.9515 7.9698 0.6509 C 0 0 0 0 0 0 -2.8649 9.0399 0.5900 C 0 0 0 0 0 0 -3.9918 9.0531 1.4329 C 0 0 0 0 0 0 -4.2053 7.9953 2.3371 C 0 0 0 0 0 0 -3.2962 6.9211 2.3941 C 0 0 0 0 0 0 -5.2240 16.5519 -2.2785 H 0 0 0 0 0 0 -4.3413 17.3292 -3.6009 H 0 0 0 0 0 0 -5.2743 15.8562 -3.9076 H 0 0 0 0 0 0 -2.7740 12.3234 -3.7364 H 0 0 0 0 0 0 -0.9894 10.7733 -3.0159 H 0 0 0 0 0 0 -0.6854 12.8571 0.7424 H 0 0 0 0 0 0 -2.4179 15.8693 1.8028 H 0 0 0 0 0 0 -2.0369 14.1745 2.0787 H 0 0 0 0 0 0 -0.9160 15.2134 1.1636 H 0 0 0 0 0 0 0.8222 11.0265 0.3480 H 0 0 0 0 0 0 2.0189 9.2615 0.1529 H 0 0 0 0 0 0 3.6737 7.5315 0.1090 H 0 0 0 0 0 0 3.5585 6.3028 -1.1333 H 0 0 0 0 0 0 -0.7956 3.9704 -3.9138 H 0 0 0 0 0 0 -3.2703 3.6120 -3.9329 H 0 0 0 0 0 0 -4.6363 4.0627 -1.9207 H 0 0 0 0 0 0 -3.5785 4.8978 0.1907 H 0 0 0 0 0 0 -1.6831 4.8494 2.0621 H 0 0 0 0 0 0 -0.3619 5.9867 2.2491 H 0 0 0 0 0 0 -1.0908 7.9773 -0.0016 H 0 0 0 0 0 0 -2.7036 9.8537 -0.1023 H 0 0 0 0 0 0 -4.6897 9.8778 1.3904 H 0 0 0 0 0 0 -5.0661 8.0122 2.9910 H 0 0 0 0 0 0 -3.4699 6.1200 3.0987 H 0 0 0 0 0 0 0.5014 4.9176 -1.5033 N 0 3 0 0 0 0 1.2955 4.9474 -2.1288 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 2 0 0 0 2 4 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 13 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 41 1 0 0 0 12 42 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 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 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 59 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 21 59 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 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00863821 > 8.66343 > 5.97757e-05 > 1 $$$$ ZINC00868591 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.8314 1.4267 -1.2367 C 0 0 0 0 0 0 -6.5001 -0.0769 -1.2258 C 0 0 0 0 0 0 -5.2327 -0.3692 -0.5231 N 0 0 0 0 0 0 -5.1471 -0.2058 0.8233 C 0 0 0 0 0 0 -6.1543 -0.1761 1.5295 O 0 0 0 0 0 0 -3.8081 0.1012 1.5167 C 0 0 0 0 0 0 -2.5123 -0.1279 0.7055 C 0 0 1 0 0 0 -2.2838 -1.1944 0.7388 H 0 0 0 0 0 0 -2.7347 0.2922 -1.0459 S 0 0 0 0 0 0 -4.1435 -0.7971 -1.2997 C 0 0 0 0 0 0 -4.1201 -1.8517 -2.0543 N 0 0 0 0 0 0 -5.1972 -2.8382 -2.0603 C 0 0 0 0 0 0 -6.0060 -2.7973 -3.3573 C 0 0 0 0 0 0 -5.4284 -2.3847 -4.5810 C 0 0 0 0 0 0 -6.2008 -2.3483 -5.7582 C 0 0 0 0 0 0 -7.5564 -2.7259 -5.7235 C 0 0 0 0 0 0 -8.1381 -3.1428 -4.5114 C 0 0 0 0 0 0 -7.3653 -3.1791 -3.3345 C 0 0 0 0 0 0 -4.5971 -4.2161 -1.8077 C 0 0 0 0 0 0 -3.6786 -4.7781 -2.7219 C 0 0 0 0 0 0 -3.1195 -6.0483 -2.4817 C 0 0 0 0 0 0 -3.4733 -6.7651 -1.3227 C 0 0 0 0 0 0 -4.3853 -6.2104 -0.4046 C 0 0 0 0 0 0 -4.9447 -4.9401 -0.6456 C 0 0 0 0 0 0 -1.3146 0.5801 1.3567 C 0 0 0 0 0 0 -1.2665 0.6583 2.5818 O 0 0 0 0 0 0 -0.3597 1.0502 0.5326 N 0 0 0 0 0 0 0.8478 1.7381 0.8330 C 0 0 0 0 0 0 1.8054 1.8357 -0.1979 C 0 0 0 0 0 0 3.0219 2.5138 0.0109 C 0 0 0 0 0 0 3.3012 3.1169 1.2612 C 0 0 0 0 0 0 2.3388 3.0269 2.2845 C 0 0 0 0 0 0 1.1220 2.3495 2.0791 C 0 0 0 0 0 0 4.4615 3.7993 1.5546 O 0 0 0 0 0 0 5.4590 3.8992 0.5489 C 0 0 0 0 0 0 6.6397 4.6867 1.1194 C 0 0 0 0 0 0 -6.9829 1.8156 -0.2290 H 0 0 0 0 0 0 -6.0357 2.0058 -1.7063 H 0 0 0 0 0 0 -7.7487 1.6134 -1.7960 H 0 0 0 0 0 0 -6.4690 -0.4019 -2.2656 H 0 0 0 0 0 0 -7.3167 -0.6346 -0.7636 H 0 0 0 0 0 0 -3.7646 -0.4787 2.4397 H 0 0 0 0 0 0 -3.8633 1.1454 1.8285 H 0 0 0 0 0 0 -5.9052 -2.6740 -1.2474 H 0 0 0 0 0 0 -4.3882 -2.0960 -4.6221 H 0 0 0 0 0 0 -5.7516 -2.0323 -6.6885 H 0 0 0 0 0 0 -8.1485 -2.6998 -6.6269 H 0 0 0 0 0 0 -9.1771 -3.4380 -4.4846 H 0 0 0 0 0 0 -7.8199 -3.5063 -2.4106 H 0 0 0 0 0 0 -3.4031 -4.2296 -3.6107 H 0 0 0 0 0 0 -2.4200 -6.4717 -3.1876 H 0 0 0 0 0 0 -3.0455 -7.7399 -1.1386 H 0 0 0 0 0 0 -4.6569 -6.7604 0.4849 H 0 0 0 0 0 0 -5.6427 -4.5267 0.0678 H 0 0 0 0 0 0 -0.5225 0.8629 -0.4450 H 0 0 0 0 0 0 1.6207 1.3858 -1.1622 H 0 0 0 0 0 0 3.7252 2.5575 -0.8060 H 0 0 0 0 0 0 2.5368 3.4868 3.2416 H 0 0 0 0 0 0 0.4156 2.3221 2.8947 H 0 0 0 0 0 0 5.7935 2.9065 0.2438 H 0 0 0 0 0 0 5.0649 4.4139 -0.3288 H 0 0 0 0 0 0 7.4346 4.7903 0.3809 H 0 0 0 0 0 0 6.3303 5.6870 1.4231 H 0 0 0 0 0 0 7.0560 4.1855 1.9935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 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 19 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 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 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00868591 > 7_R_9_25_6_8 > 14.2195 > 0.000124433 > 1 > 7_R_9_25_6_8 $$$$ ZINC00870376 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -11.9062 2.1125 -3.6555 C 0 0 0 0 0 0 -11.6314 1.9689 -2.1753 C 0 0 0 0 0 0 -12.6606 1.7096 -1.2594 C 0 0 0 0 0 0 -12.2828 1.6035 0.0870 C 0 0 0 0 0 0 -11.0073 1.7454 0.4728 N 0 0 0 0 0 0 -10.1213 1.9912 -0.4811 C 0 0 0 0 0 0 -10.3558 2.1088 -1.7834 N 0 0 0 0 0 0 -8.4469 2.1770 0.0762 S 0 0 0 0 0 0 -7.5553 2.2244 -1.5034 C 0 0 0 0 0 0 -6.0834 2.2263 -1.2559 C 0 0 0 0 0 0 -5.3166 3.3223 -1.2399 N 0 0 0 0 0 0 -4.0235 2.8790 -0.9822 N 0 0 0 0 0 0 -4.1006 1.5477 -0.8587 C 0 0 0 0 0 0 -5.3590 1.1188 -1.0304 N 0 0 0 0 0 0 -5.8217 -0.2121 -0.9879 C 0 0 0 0 0 0 -5.6943 -1.0375 -2.1248 C 0 0 0 0 0 0 -6.1687 -2.3632 -2.0875 C 0 0 0 0 0 0 -6.7712 -2.8639 -0.9166 C 0 0 0 0 0 0 -6.8976 -2.0400 0.2191 C 0 0 0 0 0 0 -6.4218 -0.7151 0.1852 C 0 0 0 0 0 0 -2.7448 0.4719 -0.5285 S 0 0 0 0 0 0 -1.4820 1.7289 -0.1458 C 0 0 0 0 0 0 -0.1466 1.1544 0.3525 C 0 0 0 0 0 0 -0.1632 0.0751 0.9498 O 0 0 0 0 0 0 0.9908 1.8865 0.1871 N 0 0 0 0 0 0 2.3110 1.3469 0.3837 C 0 0 0 0 0 0 3.3283 2.1396 0.9731 C 0 0 0 0 0 0 4.6281 1.6282 1.1526 C 0 0 0 0 0 0 4.9332 0.3171 0.7441 C 0 0 0 0 0 0 3.9363 -0.4817 0.1551 C 0 0 0 0 0 0 2.6365 0.0290 -0.0258 C 0 0 0 0 0 0 0.9642 3.2618 -0.2048 C 0 0 0 0 0 0 1.6224 3.6674 -1.3884 C 0 0 0 0 0 0 1.6044 5.0189 -1.7833 C 0 0 0 0 0 0 0.9347 5.9747 -0.9958 C 0 0 0 0 0 0 0.2887 5.5808 0.1914 C 0 0 0 0 0 0 0.3067 4.2305 0.5902 C 0 0 0 0 0 0 -13.2962 1.3320 1.1763 C 0 0 0 0 0 0 -12.0771 3.1598 -3.9037 H 0 0 0 0 0 0 -11.0601 1.7538 -4.2422 H 0 0 0 0 0 0 -12.7867 1.5392 -3.9449 H 0 0 0 0 0 0 -13.6894 1.6014 -1.5718 H 0 0 0 0 0 0 -7.8341 3.1227 -2.0546 H 0 0 0 0 0 0 -7.8248 1.3635 -2.1155 H 0 0 0 0 0 0 -5.2295 -0.6590 -3.0239 H 0 0 0 0 0 0 -6.0674 -2.9975 -2.9563 H 0 0 0 0 0 0 -7.1334 -3.8818 -0.8876 H 0 0 0 0 0 0 -7.3579 -2.4235 1.1183 H 0 0 0 0 0 0 -6.5221 -0.0861 1.0588 H 0 0 0 0 0 0 -1.8743 2.3922 0.6247 H 0 0 0 0 0 0 -1.3267 2.3227 -1.0470 H 0 0 0 0 0 0 3.1194 3.1484 1.2996 H 0 0 0 0 0 0 5.3913 2.2435 1.6065 H 0 0 0 0 0 0 5.9297 -0.0762 0.8841 H 0 0 0 0 0 0 4.1662 -1.4899 -0.1575 H 0 0 0 0 0 0 1.8906 -0.6060 -0.4826 H 0 0 0 0 0 0 2.1419 2.9410 -1.9977 H 0 0 0 0 0 0 2.1053 5.3225 -2.6913 H 0 0 0 0 0 0 0.9195 7.0114 -1.3006 H 0 0 0 0 0 0 -0.2203 6.3163 0.7980 H 0 0 0 0 0 0 -0.1826 3.9465 1.5113 H 0 0 0 0 0 0 -13.7008 2.2713 1.5526 H 0 0 0 0 0 0 -14.1186 0.7250 0.7988 H 0 0 0 0 0 0 -12.8352 0.7993 2.0088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 10 1 0 0 0 9 43 1 0 0 0 9 44 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 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 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 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00870376 > -55.9542 > 9.34622e-05 > 1 $$$$ ZINC00873435 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7032 -6.6345 6.5132 C 0 0 0 0 0 0 -0.3227 -6.0503 5.1687 C 0 0 0 0 0 0 0.7426 -6.6033 4.4329 C 0 0 0 0 0 0 1.0943 -6.0593 3.1825 C 0 0 0 0 0 0 0.3952 -4.9552 2.6394 C 0 0 0 0 0 0 -0.6716 -4.4119 3.3932 C 0 0 0 0 0 0 -1.0291 -4.9505 4.6451 C 0 0 0 0 0 0 0.7743 -4.3833 1.3277 C 0 0 0 0 0 0 0.5835 -3.0258 1.0096 C 0 0 0 0 0 0 0.9604 -2.5338 -0.2561 C 0 0 0 0 0 0 1.5196 -3.4462 -1.1845 C 0 0 0 0 0 0 1.6756 -4.7879 -0.7720 C 0 0 0 0 0 0 1.3171 -5.2411 0.4430 N 0 0 0 0 0 0 2.3678 -6.0401 -1.8179 S 0 0 0 0 0 0 2.4396 -7.5627 -0.8118 C 0 0 0 0 0 0 3.0585 -8.7776 -1.5018 C 0 0 0 0 0 0 3.2300 -9.7977 -0.8391 O 0 0 0 0 0 0 3.3752 -8.6338 -2.8005 N 0 0 0 0 0 0 3.9513 -9.5500 -3.7231 C 0 0 0 0 0 0 4.2100 -10.9134 -3.4403 C 0 0 0 0 0 0 4.7764 -11.7471 -4.4264 C 0 0 0 0 0 0 5.0921 -11.2422 -5.7061 C 0 0 0 0 0 0 4.8311 -9.8842 -5.9845 C 0 0 0 0 0 0 4.2654 -9.0465 -5.0037 C 0 0 0 0 0 0 5.6951 -12.1354 -6.7577 C 0 0 0 0 0 0 5.9592 -11.6462 -7.8793 O 0 0 0 0 0 0 1.9067 -3.0168 -2.5249 C 0 0 0 0 0 0 2.2129 -2.6698 -3.5856 N 0 0 0 0 0 0 0.7454 -1.1018 -0.5406 C 0 0 0 0 0 0 -0.5622 -0.5690 -0.5503 C 0 0 0 0 0 0 -0.7822 0.7980 -0.8099 C 0 0 0 0 0 0 0.3093 1.6508 -1.0592 C 0 0 0 0 0 0 1.6183 1.1341 -1.0456 C 0 0 0 0 0 0 1.8328 -0.2333 -0.7843 C 0 0 0 0 0 0 -0.1221 -6.1633 7.3060 H 0 0 0 0 0 0 -1.7619 -6.4782 6.7217 H 0 0 0 0 0 0 -0.5115 -7.7077 6.5376 H 0 0 0 0 0 0 1.2949 -7.4480 4.8196 H 0 0 0 0 0 0 1.9138 -6.4981 2.6312 H 0 0 0 0 0 0 -1.2376 -3.5781 3.0066 H 0 0 0 0 0 0 -1.8504 -4.5178 5.1980 H 0 0 0 0 0 0 0.1675 -2.3484 1.7404 H 0 0 0 0 0 0 3.0128 -7.3596 0.0931 H 0 0 0 0 0 0 1.4304 -7.8268 -0.4951 H 0 0 0 0 0 0 3.1838 -7.7133 -3.1660 H 0 0 0 0 0 0 3.9836 -11.3523 -2.4819 H 0 0 0 0 0 0 4.9747 -12.7878 -4.2129 H 0 0 0 0 0 0 5.0720 -9.4971 -6.9644 H 0 0 0 0 0 0 4.0790 -8.0131 -5.2533 H 0 0 0 0 0 0 -1.4055 -1.2181 -0.3627 H 0 0 0 0 0 0 -1.7885 1.1913 -0.8212 H 0 0 0 0 0 0 0.1433 2.6990 -1.2629 H 0 0 0 0 0 0 2.4591 1.7848 -1.2388 H 0 0 0 0 0 0 2.8418 -0.6204 -0.7766 H 0 0 0 0 0 0 5.9111 -13.3355 -6.4762 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 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 29 1 0 0 0 11 12 2 0 0 0 11 27 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 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 25 26 2 0 0 0 25 55 1 0 0 0 27 28 3 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC00873435 > -27.7835 > 6.0138e-05 > 1 $$$$ ZINC00876387 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.7206 3.8344 -7.1034 C 0 0 0 0 0 0 0.0918 3.4133 -5.8964 C 0 0 0 0 0 0 0.5513 4.3787 -4.9794 C 0 0 0 0 0 0 1.3095 3.9843 -3.8607 C 0 0 0 0 0 0 1.6193 2.6278 -3.6398 C 0 0 0 0 0 0 1.1598 1.6615 -4.5693 C 0 0 0 0 0 0 0.4010 2.0546 -5.6888 C 0 0 0 0 0 0 2.3532 2.3347 -2.5127 O 0 0 0 0 0 0 2.5994 0.9662 -2.2102 C 0 0 0 0 0 0 3.2526 0.9131 -0.8632 C 0 0 0 0 0 0 4.4341 0.3295 -0.6489 N 0 0 0 0 0 0 4.6721 0.4718 0.6977 N 0 0 0 0 0 0 3.6164 1.1291 1.1848 C 0 0 0 0 0 0 2.6923 1.4335 0.2512 N 0 0 0 0 0 0 1.4279 2.1453 0.4022 C 0 0 0 0 0 0 0.2382 1.2489 0.1050 C 0 0 0 0 0 0 -0.6380 1.5600 -0.9567 C 0 0 0 0 0 0 -1.7303 0.7187 -1.2421 C 0 0 0 0 0 0 -1.9548 -0.4332 -0.4637 C 0 0 0 0 0 0 -1.0868 -0.7430 0.6012 C 0 0 0 0 0 0 0.0072 0.0967 0.8862 C 0 0 0 0 0 0 3.4176 1.5594 2.8839 S 0 0 0 0 0 0 5.0103 0.9498 3.5373 C 0 0 0 0 0 0 5.2328 1.2138 5.0267 C 0 0 0 0 0 0 6.1282 0.6060 5.6084 O 0 0 0 0 0 0 4.4323 2.1301 5.6010 N 0 0 0 0 0 0 4.3928 2.6315 6.9384 C 0 0 0 0 0 0 4.9409 1.8813 8.0101 C 0 0 0 0 0 0 4.9005 2.3610 9.3296 C 0 0 0 0 0 0 4.3012 3.5983 9.6050 C 0 0 0 0 0 0 3.7361 4.3487 8.5593 C 0 0 0 0 0 0 3.7616 3.8868 7.2167 C 0 0 0 0 0 0 3.1232 4.7363 6.1476 C 0 0 0 0 0 0 2.9601 4.3754 4.9788 O 0 0 0 0 0 0 2.7361 5.9494 6.5891 O 0 0 0 0 0 0 2.1233 6.8565 5.6894 C 0 0 0 0 0 0 -0.0609 4.0448 -7.9456 H 0 0 0 0 0 0 -1.4157 3.0481 -7.3994 H 0 0 0 0 0 0 -1.3011 4.7321 -6.8890 H 0 0 0 0 0 0 0.3272 5.4249 -5.1295 H 0 0 0 0 0 0 1.6581 4.7312 -3.1626 H 0 0 0 0 0 0 1.3751 0.6107 -4.4514 H 0 0 0 0 0 0 0.0593 1.3061 -6.3893 H 0 0 0 0 0 0 3.2633 0.5248 -2.9551 H 0 0 0 0 0 0 1.6800 0.3808 -2.1780 H 0 0 0 0 0 0 1.4345 3.0149 -0.2550 H 0 0 0 0 0 0 1.3294 2.5345 1.4149 H 0 0 0 0 0 0 -0.4731 2.4395 -1.5635 H 0 0 0 0 0 0 -2.3962 0.9579 -2.0589 H 0 0 0 0 0 0 -2.7938 -1.0781 -0.6818 H 0 0 0 0 0 0 -1.2600 -1.6257 1.2001 H 0 0 0 0 0 0 0.6699 -0.1486 1.7043 H 0 0 0 0 0 0 5.0802 -0.1246 3.3630 H 0 0 0 0 0 0 5.8286 1.4165 2.9880 H 0 0 0 0 0 0 3.8021 2.5863 4.9493 H 0 0 0 0 0 0 5.3984 0.9172 7.8475 H 0 0 0 0 0 0 5.3293 1.7742 10.1290 H 0 0 0 0 0 0 4.2686 3.9695 10.6194 H 0 0 0 0 0 0 3.2744 5.2906 8.8171 H 0 0 0 0 0 0 2.7932 7.0957 4.8624 H 0 0 0 0 0 0 1.2026 6.4371 5.2817 H 0 0 0 0 0 0 1.8760 7.7833 6.2067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00876387 > 7.00002 > 8.19168e-05 > 1 $$$$ ZINC00877703 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.5792 16.6461 3.1481 C 0 0 0 0 0 0 -3.1588 15.1914 2.9321 C 0 0 0 0 0 0 -2.0676 15.1724 2.0238 O 0 0 0 0 0 0 -1.5275 13.9541 1.6742 C 0 0 0 0 0 0 -0.4559 13.9702 0.7614 C 0 0 0 0 0 0 0.1607 12.7752 0.3445 C 0 0 0 0 0 0 -0.2937 11.5291 0.8368 C 0 0 0 0 0 0 -1.3616 11.5101 1.7578 C 0 0 0 0 0 0 -1.9767 12.7071 2.1726 C 0 0 0 0 0 0 0.2764 10.2764 0.4816 N 0 0 0 0 0 0 1.1387 9.9578 -0.5001 C 0 0 0 0 0 0 1.5999 10.7561 -1.3112 O 0 0 0 0 0 0 1.5456 8.4870 -0.5997 C 0 0 0 0 0 0 0.8381 7.4053 0.6926 S 0 0 0 0 0 0 1.5492 5.8699 0.1899 C 0 0 0 0 0 0 2.3444 5.6971 -0.8728 N 0 0 0 0 0 0 2.6511 4.3415 -0.9148 N 0 0 0 0 0 0 2.0305 3.7954 0.1345 C 0 0 0 0 0 0 1.3399 4.7101 0.8321 N 0 0 0 0 0 0 0.5456 4.4897 1.9790 C 0 0 0 0 0 0 -0.6132 3.6882 1.8924 C 0 0 0 0 0 0 -1.3979 3.4562 3.0385 C 0 0 0 0 0 0 -1.0281 4.0246 4.2731 C 0 0 0 0 0 0 0.1284 4.8237 4.3627 C 0 0 0 0 0 0 0.9163 5.0550 3.2183 C 0 0 0 0 0 0 2.0556 2.3362 0.4593 C 0 0 0 0 0 0 1.1329 1.5848 -0.3769 N 0 0 0 0 0 0 0.7435 0.3061 -0.2342 C 0 0 0 0 0 0 1.1251 -0.4718 0.8802 C 0 0 0 0 0 0 0.6942 -1.8075 0.9979 C 0 0 0 0 0 0 -0.1274 -2.3876 0.0005 C 0 0 0 0 0 0 -0.5028 -1.6039 -1.1075 C 0 0 0 0 0 0 -0.0727 -0.2690 -1.2271 C 0 0 0 0 0 0 -0.5945 -3.6828 0.0349 O 0 0 0 0 0 0 -0.2185 -4.5021 1.1321 C 0 0 0 0 0 0 -3.8827 17.1072 2.2080 H 0 0 0 0 0 0 -4.4177 16.7125 3.8413 H 0 0 0 0 0 0 -2.7566 17.2324 3.5580 H 0 0 0 0 0 0 -3.9989 14.6226 2.5306 H 0 0 0 0 0 0 -2.8682 14.7482 3.8859 H 0 0 0 0 0 0 -0.1002 14.9143 0.3760 H 0 0 0 0 0 0 0.9839 12.8467 -0.3496 H 0 0 0 0 0 0 -1.7248 10.5732 2.1539 H 0 0 0 0 0 0 -2.7924 12.6409 2.8755 H 0 0 0 0 0 0 -0.0225 9.4784 1.0234 H 0 0 0 0 0 0 2.6340 8.4311 -0.5581 H 0 0 0 0 0 0 1.2452 8.1182 -1.5811 H 0 0 0 0 0 0 -0.9000 3.2435 0.9495 H 0 0 0 0 0 0 -2.2832 2.8404 2.9694 H 0 0 0 0 0 0 -1.6318 3.8466 5.1520 H 0 0 0 0 0 0 0.4119 5.2592 5.3102 H 0 0 0 0 0 0 1.8030 5.6681 3.2948 H 0 0 0 0 0 0 1.8243 2.1926 1.5148 H 0 0 0 0 0 0 3.0685 1.9633 0.3010 H 0 0 0 0 0 0 0.9398 2.0351 -1.2628 H 0 0 0 0 0 0 1.7510 -0.0631 1.6583 H 0 0 0 0 0 0 1.0093 -2.3659 1.8653 H 0 0 0 0 0 0 -1.1285 -2.0346 -1.8752 H 0 0 0 0 0 0 -0.3793 0.3042 -2.0896 H 0 0 0 0 0 0 0.8639 -4.6273 1.1838 H 0 0 0 0 0 0 -0.5818 -4.0948 2.0766 H 0 0 0 0 0 0 -0.6588 -5.4915 1.0094 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00877703 > 0.742115 > 8.51616e-05 > 1 $$$$ ZINC00898713 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.0104 6.6918 0.3440 C 0 0 0 0 0 0 -1.2945 5.4054 0.0903 C 0 0 0 0 0 0 0.0238 5.3618 -0.1003 N 0 0 0 0 0 0 0.2529 4.0154 -0.2966 C 0 0 0 0 0 0 1.4527 3.3207 -0.5568 C 0 0 0 0 0 0 1.4474 1.9188 -0.7212 C 0 0 0 0 0 0 0.2407 1.1938 -0.6256 C 0 0 0 0 0 0 -0.9699 1.8676 -0.3649 C 0 0 0 0 0 0 -0.9554 3.2668 -0.2035 C 0 0 0 0 0 0 -1.9401 4.2131 0.0560 N 0 0 0 0 0 0 -3.3604 3.9468 0.2357 C 0 0 0 0 0 0 -4.0932 3.7761 -1.1078 C 0 0 1 0 0 0 -3.6218 2.9710 -1.6745 H 0 0 0 0 0 0 -5.5857 3.4668 -0.9277 C 0 0 0 0 0 0 -6.0886 3.0258 -2.1818 O 0 0 0 0 0 0 -7.4206 2.6872 -2.2699 C 0 0 0 0 0 0 -8.3368 2.7531 -1.1918 C 0 0 0 0 0 0 -9.6849 2.3864 -1.3745 C 0 0 0 0 0 0 -10.1459 1.9461 -2.6392 C 0 0 0 0 0 0 -9.2309 1.8824 -3.7070 C 0 0 0 0 0 0 -7.8842 2.2485 -3.5244 C 0 0 0 0 0 0 -11.4432 1.5697 -2.9076 O 0 0 0 0 0 0 -12.3909 1.6119 -1.8491 C 0 0 0 0 0 0 -13.7413 1.1515 -2.4151 C 0 0 1 0 0 0 -13.5913 0.2674 -3.0368 H 0 0 0 0 0 0 -14.7643 0.8314 -1.3088 C 0 0 0 0 0 0 -16.0353 0.3574 -1.8411 N 0 0 0 0 0 0 -16.4034 -0.9181 -2.1114 C 0 0 0 0 0 0 -17.6380 -1.0874 -2.5792 N 0 0 0 0 0 0 -18.1167 0.2073 -2.6292 C 0 0 0 0 0 0 -17.1365 1.1385 -2.1803 C 0 0 0 0 0 0 -17.3981 2.5211 -2.1492 C 0 0 0 0 0 0 -18.6601 2.9936 -2.5631 C 0 0 0 0 0 0 -19.6459 2.0847 -3.0023 C 0 0 0 0 0 0 -19.3745 0.6997 -3.0363 C 0 0 0 0 0 0 -15.4813 -2.0716 -1.8874 C 0 0 0 0 0 0 -14.2450 2.2001 -3.2151 O 0 0 0 0 0 0 -3.9918 4.9792 -1.8407 O 0 0 0 0 0 0 -2.7949 6.8430 -0.3965 H 0 0 0 0 0 0 -2.4533 6.6873 1.3392 H 0 0 0 0 0 0 -1.3158 7.5295 0.2798 H 0 0 0 0 0 0 2.3713 3.8818 -0.6284 H 0 0 0 0 0 0 2.3742 1.3985 -0.9215 H 0 0 0 0 0 0 0.2476 0.1193 -0.7532 H 0 0 0 0 0 0 -1.8949 1.3189 -0.2903 H 0 0 0 0 0 0 -3.4593 3.0402 0.8339 H 0 0 0 0 0 0 -3.8123 4.7475 0.8213 H 0 0 0 0 0 0 -5.7072 2.6679 -0.1942 H 0 0 0 0 0 0 -6.1216 4.3458 -0.5643 H 0 0 0 0 0 0 -8.0331 3.0838 -0.2108 H 0 0 0 0 0 0 -10.3453 2.4551 -0.5242 H 0 0 0 0 0 0 -9.5657 1.5491 -4.6783 H 0 0 0 0 0 0 -7.1988 2.1924 -4.3573 H 0 0 0 0 0 0 -12.0728 0.9285 -1.0599 H 0 0 0 0 0 0 -12.4726 2.6121 -1.4192 H 0 0 0 0 0 0 -14.3656 0.0799 -0.6273 H 0 0 0 0 0 0 -14.9537 1.7177 -0.7018 H 0 0 0 0 0 0 -16.6252 3.2045 -1.8331 H 0 0 0 0 0 0 -18.8704 4.0547 -2.5510 H 0 0 0 0 0 0 -20.6122 2.4512 -3.3207 H 0 0 0 0 0 0 -20.1215 -0.0003 -3.3755 H 0 0 0 0 0 0 -15.2724 -2.1852 -0.8240 H 0 0 0 0 0 0 -15.9376 -2.9942 -2.2476 H 0 0 0 0 0 0 -14.5456 -1.9212 -2.4245 H 0 0 0 0 0 0 -13.5959 2.3884 -3.8788 H 0 0 0 0 0 0 -4.4526 4.8491 -2.6584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898713 > 12_S_38_14_11_13 > 24_R_37_23_26_25 > 5.53641 > 7.69778e-05 > 1 > 12_S_38_14_11_13 > 24_R_37_23_26_25 $$$$ ZINC00898713 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.4614 6.8125 0.1799 C 0 0 0 0 0 0 -1.5774 5.6221 0.0044 C 0 0 0 0 0 0 0.2380 4.3347 -0.3818 C 0 0 0 0 0 0 1.5128 3.8453 -0.6580 C 0 0 0 0 0 0 1.6569 2.4407 -0.7121 C 0 0 0 0 0 0 0.5582 1.5806 -0.4950 C 0 0 0 0 0 0 -0.7294 2.0896 -0.2134 C 0 0 0 0 0 0 -0.8608 3.4760 -0.1614 C 0 0 0 0 0 0 -1.9509 4.3136 0.0815 N 0 0 0 0 0 0 -3.2867 3.7308 0.3052 C 0 0 0 0 0 0 -4.0115 3.4033 -1.0167 C 0 0 1 0 0 0 -3.5231 2.5542 -1.4973 H 0 0 0 0 0 0 -5.5003 3.0865 -0.8186 C 0 0 0 0 0 0 -5.9656 2.5171 -2.0332 O 0 0 0 0 0 0 -7.3025 2.2024 -2.1380 C 0 0 0 0 0 0 -8.2445 2.3486 -1.0901 C 0 0 0 0 0 0 -9.5969 2.0076 -1.2910 C 0 0 0 0 0 0 -10.0359 1.5143 -2.5436 C 0 0 0 0 0 0 -9.0938 1.3626 -3.5779 C 0 0 0 0 0 0 -7.7430 1.7027 -3.3781 C 0 0 0 0 0 0 -11.3355 1.1626 -2.8309 O 0 0 0 0 0 0 -12.3381 1.4133 -1.8546 C 0 0 0 0 0 0 -13.7120 1.0800 -2.4627 C 0 0 1 0 0 0 -13.6070 0.2423 -3.1538 H 0 0 0 0 0 0 -14.7575 0.7225 -1.3901 C 0 0 0 0 0 0 -16.0695 0.4465 -1.9627 N 0 0 0 0 0 0 -16.5561 -0.7418 -2.3972 C 0 0 0 0 0 0 -17.7977 -0.7252 -2.8747 N 0 0 0 0 0 0 -18.1602 0.5987 -2.7300 C 0 0 0 0 0 0 -17.0982 1.3622 -2.1646 C 0 0 0 0 0 0 -17.2262 2.7447 -1.9350 C 0 0 0 0 0 0 -18.4359 3.3868 -2.2681 C 0 0 0 0 0 0 -19.5001 2.6463 -2.8250 C 0 0 0 0 0 0 -19.3618 1.2606 -3.0557 C 0 0 0 0 0 0 -15.7486 -1.9975 -2.3426 C 0 0 0 0 0 0 -14.1835 2.2075 -3.1730 O 0 0 0 0 0 0 -3.9156 4.5222 -1.8751 O 0 0 0 0 0 0 -3.2611 6.7997 -0.5612 H 0 0 0 0 0 0 -2.9124 6.8048 1.1723 H 0 0 0 0 0 0 -1.9001 7.7392 0.0621 H 0 0 0 0 0 0 2.3597 4.4957 -0.8295 H 0 0 0 0 0 0 2.6301 2.0126 -0.9269 H 0 0 0 0 0 0 0.7069 0.5078 -0.5468 H 0 0 0 0 0 0 -1.5674 1.4282 -0.0499 H 0 0 0 0 0 0 -3.1973 2.8492 0.9411 H 0 0 0 0 0 0 -3.8682 4.4571 0.8753 H 0 0 0 0 0 0 -5.6206 2.3609 -0.0123 H 0 0 0 0 0 0 -6.0568 3.9875 -0.5529 H 0 0 0 0 0 0 -7.9604 2.7225 -0.1191 H 0 0 0 0 0 0 -10.2807 2.1356 -0.4663 H 0 0 0 0 0 0 -9.4161 0.9868 -4.5382 H 0 0 0 0 0 0 -7.0407 1.5822 -4.1895 H 0 0 0 0 0 0 -12.1468 0.7632 -0.9995 H 0 0 0 0 0 0 -12.3164 2.4459 -1.5011 H 0 0 0 0 0 0 -14.4318 -0.1438 -0.8136 H 0 0 0 0 0 0 -14.8581 1.5391 -0.6735 H 0 0 0 0 0 0 -16.4046 3.3070 -1.5169 H 0 0 0 0 0 0 -18.5505 4.4497 -2.0993 H 0 0 0 0 0 0 -20.4267 3.1433 -3.0793 H 0 0 0 0 0 0 -20.1714 0.6905 -3.4845 H 0 0 0 0 0 0 -15.5413 -2.2676 -1.3075 H 0 0 0 0 0 0 -16.2968 -2.8184 -2.8064 H 0 0 0 0 0 0 -14.8079 -1.8710 -2.8772 H 0 0 0 0 0 0 -15.0316 1.9947 -3.5369 H 0 0 0 0 0 0 -4.4906 4.3539 -2.6123 H 0 0 0 0 0 0 -0.2422 5.6401 -0.2670 N 0 3 0 0 0 0 0.2861 6.4936 -0.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 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 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898713 > 11_S_37_13_10_12 > 23_R_36_22_25_24 > 31.7533 > 0.000101454 > 1 > 11_S_37_13_10_12 > 23_R_36_22_25_24 $$$$ ZINC00898720 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.5431 3.4471 -2.7259 C 0 0 0 0 0 0 3.9895 3.9022 -1.3751 C 0 0 0 0 0 0 5.2451 4.2764 -1.1401 N 0 0 0 0 0 0 5.2104 4.6073 0.2003 C 0 0 0 0 0 0 6.2319 5.0832 1.0492 C 0 0 0 0 0 0 5.9632 5.3591 2.4073 C 0 0 0 0 0 0 4.6690 5.1589 2.9328 C 0 0 0 0 0 0 3.6341 4.6869 2.1001 C 0 0 0 0 0 0 3.9079 4.4192 0.7457 C 0 0 0 0 0 0 3.1385 3.9678 -0.3229 N 0 0 0 0 0 0 1.7188 3.6407 -0.2947 C 0 0 0 0 0 0 1.4585 2.1617 0.0484 C 0 0 2 0 0 0 1.9843 1.5261 -0.6658 H 0 0 0 0 0 0 -0.0360 1.8120 0.0385 C 0 0 0 0 0 0 -0.1469 0.3950 0.0466 O 0 0 0 0 0 0 -1.4063 -0.1624 0.0354 C 0 0 0 0 0 0 -2.6115 0.5816 0.0410 C 0 0 0 0 0 0 -3.8581 -0.0749 0.0292 C 0 0 0 0 0 0 -3.9264 -1.4894 0.0109 C 0 0 0 0 0 0 -2.7255 -2.2236 0.0050 C 0 0 0 0 0 0 -1.4802 -1.5679 0.0178 C 0 0 0 0 0 0 -5.0985 -2.2125 -0.0021 O 0 0 0 0 0 0 -6.3296 -1.5027 0.0291 C 0 0 0 0 0 0 -7.4634 -2.5371 0.0113 C 0 0 1 0 0 0 -7.2306 -3.3423 0.7097 H 0 0 0 0 0 0 -8.8273 -1.9212 0.3768 C 0 0 0 0 0 0 -9.8998 -2.9074 0.3975 N 0 0 0 0 0 0 -10.3181 -3.6641 1.4406 C 0 0 0 0 0 0 -11.3388 -4.4840 1.2004 N 0 0 0 0 0 0 -11.6035 -4.2456 -0.1340 C 0 0 0 0 0 0 -10.7165 -3.2683 -0.6704 C 0 0 0 0 0 0 -10.7940 -2.8682 -2.0176 C 0 0 0 0 0 0 -11.7758 -3.4405 -2.8517 C 0 0 0 0 0 0 -12.6684 -4.4035 -2.3348 C 0 0 0 0 0 0 -12.5811 -4.8043 -0.9840 C 0 0 0 0 0 0 -9.6785 -3.5764 2.7876 C 0 0 0 0 0 0 -7.5347 -3.0646 -1.2964 O 0 0 0 0 0 0 1.9459 1.9000 1.3474 O 0 0 0 0 0 0 2.8246 4.1526 -3.1422 H 0 0 0 0 0 0 4.3953 3.3858 -3.4034 H 0 0 0 0 0 0 3.0849 2.4608 -2.6634 H 0 0 0 0 0 0 7.2198 5.2292 0.6420 H 0 0 0 0 0 0 6.7549 5.7196 3.0497 H 0 0 0 0 0 0 4.4727 5.3608 3.9773 H 0 0 0 0 0 0 2.6449 4.5058 2.4915 H 0 0 0 0 0 0 1.2805 3.8902 -1.2610 H 0 0 0 0 0 0 1.2299 4.2890 0.4337 H 0 0 0 0 0 0 -0.4964 2.1995 -0.8720 H 0 0 0 0 0 0 -0.5439 2.2621 0.8936 H 0 0 0 0 0 0 -2.6103 1.6603 0.0551 H 0 0 0 0 0 0 -4.7484 0.5345 0.0337 H 0 0 0 0 0 0 -2.7595 -3.3031 -0.0088 H 0 0 0 0 0 0 -0.5708 -2.1506 0.0132 H 0 0 0 0 0 0 -6.3806 -0.9196 0.9501 H 0 0 0 0 0 0 -6.4209 -0.8146 -0.8136 H 0 0 0 0 0 0 -8.7767 -1.4352 1.3512 H 0 0 0 0 0 0 -9.0916 -1.1390 -0.3360 H 0 0 0 0 0 0 -10.0886 -2.1482 -2.4028 H 0 0 0 0 0 0 -11.8404 -3.1467 -3.8908 H 0 0 0 0 0 0 -13.4190 -4.8415 -2.9782 H 0 0 0 0 0 0 -13.2568 -5.5433 -0.5835 H 0 0 0 0 0 0 -9.8502 -2.5921 3.2223 H 0 0 0 0 0 0 -10.1042 -4.3254 3.4562 H 0 0 0 0 0 0 -8.6066 -3.7554 2.7127 H 0 0 0 0 0 0 -6.6850 -3.4287 -1.5027 H 0 0 0 0 0 0 1.7674 0.9900 1.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898720 > 12_R_38_14_11_13 > 24_R_37_23_26_25 > 6.77184 > 9.77346e-05 > 1 > 12_R_38_14_11_13 > 24_R_37_23_26_25 $$$$ ZINC00898720 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.7248 3.3753 -2.9638 C 0 0 0 0 0 0 4.0429 3.8656 -1.5904 C 0 0 0 0 0 0 5.1649 4.6758 0.1954 C 0 0 0 0 0 0 6.1220 5.1767 1.0760 C 0 0 0 0 0 0 5.6948 5.4392 2.3974 C 0 0 0 0 0 0 4.3625 5.2009 2.7988 C 0 0 0 0 0 0 3.4026 4.7014 1.8920 C 0 0 0 0 0 0 3.8295 4.4485 0.5910 C 0 0 0 0 0 0 3.1738 3.9644 -0.5468 N 0 0 0 0 0 0 1.7363 3.6350 -0.4775 C 0 0 0 0 0 0 1.4735 2.1896 -0.0102 C 0 0 2 0 0 0 1.9589 1.4944 -0.6976 H 0 0 0 0 0 0 -0.0218 1.8527 0.0731 C 0 0 0 0 0 0 -0.1182 0.4466 0.2466 O 0 0 0 0 0 0 -1.3711 -0.1250 0.2688 C 0 0 0 0 0 0 -2.5848 0.6042 0.2261 C 0 0 0 0 0 0 -3.8238 -0.0668 0.2460 C 0 0 0 0 0 0 -3.8752 -1.4806 0.3075 C 0 0 0 0 0 0 -2.6663 -2.1991 0.3586 C 0 0 0 0 0 0 -1.4286 -1.5297 0.3400 C 0 0 0 0 0 0 -5.0371 -2.2186 0.3242 O 0 0 0 0 0 0 -6.2763 -1.5381 0.1741 C 0 0 0 0 0 0 -7.4035 -2.5820 0.0834 C 0 0 1 0 0 0 -7.1497 -3.4419 0.7051 H 0 0 0 0 0 0 -8.7640 -2.0175 0.5328 C 0 0 0 0 0 0 -9.8397 -2.9934 0.4077 N 0 0 0 0 0 0 -10.2548 -3.8988 1.3273 C 0 0 0 0 0 0 -11.2711 -4.6766 0.9639 N 0 0 0 0 0 0 -11.5528 -4.2307 -0.3116 C 0 0 0 0 0 0 -10.6713 -3.1782 -0.6931 C 0 0 0 0 0 0 -10.7543 -2.5708 -1.9599 C 0 0 0 0 0 0 -11.7365 -3.0117 -2.8695 C 0 0 0 0 0 0 -12.6210 -4.0498 -2.5078 C 0 0 0 0 0 0 -12.5281 -4.6563 -1.2366 C 0 0 0 0 0 0 -9.6119 -4.0171 2.6706 C 0 0 0 0 0 0 -7.5285 -3.0048 -1.2597 O 0 0 0 0 0 0 2.0217 2.0194 1.2805 O 0 0 0 0 0 0 3.0445 4.0665 -3.4622 H 0 0 0 0 0 0 4.6284 3.2841 -3.5666 H 0 0 0 0 0 0 3.2465 2.3966 -2.9130 H 0 0 0 0 0 0 7.1471 5.3545 0.7814 H 0 0 0 0 0 0 6.4045 5.8219 3.1226 H 0 0 0 0 0 0 4.0705 5.3944 3.8245 H 0 0 0 0 0 0 2.3908 4.4797 2.2022 H 0 0 0 0 0 0 1.3141 3.7839 -1.4724 H 0 0 0 0 0 0 1.2360 4.3564 0.1700 H 0 0 0 0 0 0 -0.5142 2.1384 -0.8582 H 0 0 0 0 0 0 -0.5008 2.3924 0.8922 H 0 0 0 0 0 0 -2.5984 1.6816 0.1772 H 0 0 0 0 0 0 -4.7236 0.5276 0.2116 H 0 0 0 0 0 0 -2.6918 -3.2781 0.4064 H 0 0 0 0 0 0 -0.5148 -2.1042 0.3748 H 0 0 0 0 0 0 -6.4257 -0.9106 1.0540 H 0 0 0 0 0 0 -6.2837 -0.8899 -0.7042 H 0 0 0 0 0 0 -8.7124 -1.6757 1.5669 H 0 0 0 0 0 0 -9.0234 -1.1394 -0.0607 H 0 0 0 0 0 0 -10.0683 -1.7830 -2.2334 H 0 0 0 0 0 0 -11.8132 -2.5562 -3.8484 H 0 0 0 0 0 0 -13.3732 -4.3851 -3.2092 H 0 0 0 0 0 0 -13.1999 -5.4530 -0.9563 H 0 0 0 0 0 0 -9.7710 -3.1056 3.2462 H 0 0 0 0 0 0 -10.0464 -4.8504 3.2241 H 0 0 0 0 0 0 -8.5423 -4.1966 2.5685 H 0 0 0 0 0 0 -8.2275 -3.6423 -1.3053 H 0 0 0 0 0 0 1.7656 1.1504 1.5679 H 0 0 0 0 0 0 5.2545 4.3050 -1.1475 N 0 3 0 0 0 0 6.0814 4.3385 -1.7281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 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 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898720 > 11_R_37_13_10_12 > 23_R_36_22_25_24 > 30.4763 > 5.16946e-05 > 1 > 11_R_37_13_10_12 > 23_R_36_22_25_24 $$$$ ZINC00898728 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.0522 6.5675 0.6684 C 0 0 0 0 0 0 -1.3143 5.3322 0.2668 C 0 0 0 0 0 0 0.0008 5.3395 0.0506 N 0 0 0 0 0 0 0.2544 4.0272 -0.2920 C 0 0 0 0 0 0 1.4634 3.3919 -0.6448 C 0 0 0 0 0 0 1.4845 2.0156 -0.9578 C 0 0 0 0 0 0 0.2953 1.2571 -0.9201 C 0 0 0 0 0 0 -0.9240 1.8713 -0.5689 C 0 0 0 0 0 0 -0.9358 3.2454 -0.2593 C 0 0 0 0 0 0 -1.9352 4.1359 0.1161 N 0 0 0 0 0 0 -3.3460 3.8195 0.2897 C 0 0 0 0 0 0 -4.1001 3.7759 -1.0522 C 0 0 1 0 0 0 -3.6231 3.0457 -1.7086 H 0 0 0 0 0 0 -5.5824 3.4167 -0.8817 C 0 0 0 0 0 0 -6.0996 3.1005 -2.1673 O 0 0 0 0 0 0 -7.4236 2.7350 -2.2677 C 0 0 0 0 0 0 -8.3230 2.6749 -1.1753 C 0 0 0 0 0 0 -9.6639 2.2898 -1.3723 C 0 0 0 0 0 0 -10.1342 1.9559 -2.6658 C 0 0 0 0 0 0 -9.2358 2.0170 -3.7477 C 0 0 0 0 0 0 -7.8966 2.4025 -3.5511 C 0 0 0 0 0 0 -11.4252 1.5693 -2.9495 O 0 0 0 0 0 0 -12.3643 1.5194 -1.8837 C 0 0 0 0 0 0 -13.7092 1.0678 -2.4695 C 0 0 2 0 0 0 -13.9003 1.6085 -3.3977 H 0 0 0 0 0 0 -14.8808 1.2940 -1.4952 C 0 0 0 0 0 0 -16.1645 0.9011 -2.0618 N 0 0 0 0 0 0 -17.0282 1.6604 -2.7782 C 0 0 0 0 0 0 -18.1514 1.0629 -3.1695 N 0 0 0 0 0 0 -17.9983 -0.2148 -2.6679 C 0 0 0 0 0 0 -16.7618 -0.3532 -1.9741 C 0 0 0 0 0 0 -16.3854 -1.5733 -1.3821 C 0 0 0 0 0 0 -17.2544 -2.6798 -1.4703 C 0 0 0 0 0 0 -18.4871 -2.5582 -2.1460 C 0 0 0 0 0 0 -18.8556 -1.3329 -2.7425 C 0 0 0 0 0 0 -16.7429 3.0903 -3.1020 C 0 0 0 0 0 0 -13.6068 -0.3121 -2.7502 O 0 0 0 0 0 0 -4.0367 5.0517 -1.6551 O 0 0 0 0 0 0 -2.8538 6.7784 -0.0383 H 0 0 0 0 0 0 -2.4754 6.4470 1.6649 H 0 0 0 0 0 0 -1.3767 7.4231 0.6821 H 0 0 0 0 0 0 2.3685 3.9782 -0.6714 H 0 0 0 0 0 0 2.4180 1.5409 -1.2278 H 0 0 0 0 0 0 0.3223 0.2027 -1.1617 H 0 0 0 0 0 0 -1.8357 1.2966 -0.5378 H 0 0 0 0 0 0 -3.4146 2.8525 0.7892 H 0 0 0 0 0 0 -3.8035 4.5429 0.9647 H 0 0 0 0 0 0 -5.6744 2.5421 -0.2354 H 0 0 0 0 0 0 -6.1288 4.2404 -0.4182 H 0 0 0 0 0 0 -8.0114 2.9199 -0.1719 H 0 0 0 0 0 0 -10.3110 2.2585 -0.5096 H 0 0 0 0 0 0 -9.5778 1.7656 -4.7409 H 0 0 0 0 0 0 -7.2238 2.4427 -4.3952 H 0 0 0 0 0 0 -12.0409 0.8418 -1.0912 H 0 0 0 0 0 0 -12.4687 2.5175 -1.4549 H 0 0 0 0 0 0 -14.7220 0.7286 -0.5760 H 0 0 0 0 0 0 -14.9324 2.3416 -1.1986 H 0 0 0 0 0 0 -15.4288 -1.6559 -0.8896 H 0 0 0 0 0 0 -16.9727 -3.6250 -1.0258 H 0 0 0 0 0 0 -19.1502 -3.4097 -2.2131 H 0 0 0 0 0 0 -19.7940 -1.2342 -3.2647 H 0 0 0 0 0 0 -15.7856 3.1814 -3.6139 H 0 0 0 0 0 0 -17.5190 3.4908 -3.7550 H 0 0 0 0 0 0 -16.7220 3.6858 -2.1897 H 0 0 0 0 0 0 -12.8760 -0.4284 -3.3414 H 0 0 0 0 0 0 -4.5060 4.9968 -2.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898728 > 12_S_38_14_11_13 > 24_S_37_23_26_25 > 5.49475 > 0.000126541 > 1 > 12_S_38_14_11_13 > 24_S_37_23_26_25 $$$$ ZINC00898728 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.1410 6.4152 1.0459 C 0 0 0 0 0 0 -1.3881 5.2493 0.4953 C 0 0 0 0 0 0 0.2780 3.9644 -0.3271 C 0 0 0 0 0 0 1.4905 3.4586 -0.7907 C 0 0 0 0 0 0 1.4884 2.1220 -1.2492 C 0 0 0 0 0 0 0.3112 1.3423 -1.2348 C 0 0 0 0 0 0 -0.9119 1.8666 -0.7600 C 0 0 0 0 0 0 -0.8991 3.1852 -0.3093 C 0 0 0 0 0 0 -1.8927 4.0152 0.2131 N 0 0 0 0 0 0 -3.2762 3.5183 0.3252 C 0 0 0 0 0 0 -4.0552 3.6554 -0.9989 C 0 0 1 0 0 0 -3.6476 2.9576 -1.7320 H 0 0 0 0 0 0 -5.5591 3.3955 -0.8362 C 0 0 0 0 0 0 -6.0943 3.2403 -2.1421 O 0 0 0 0 0 0 -7.4255 2.9099 -2.2675 C 0 0 0 0 0 0 -8.3330 2.8180 -1.1838 C 0 0 0 0 0 0 -9.6789 2.4646 -1.4056 C 0 0 0 0 0 0 -10.1451 2.1943 -2.7151 C 0 0 0 0 0 0 -9.2411 2.2966 -3.7888 C 0 0 0 0 0 0 -7.8973 2.6510 -3.5683 C 0 0 0 0 0 0 -11.4378 1.8358 -3.0242 O 0 0 0 0 0 0 -12.3598 1.6348 -1.9609 C 0 0 0 0 0 0 -13.6830 1.1135 -2.5486 C 0 0 2 0 0 0 -13.8397 1.5565 -3.5334 H 0 0 0 0 0 0 -14.8920 1.4368 -1.6511 C 0 0 0 0 0 0 -16.1396 0.9055 -2.1864 N 0 0 0 0 0 0 -17.0013 1.5057 -3.0437 C 0 0 0 0 0 0 -18.0804 0.8017 -3.3754 N 0 0 0 0 0 0 -17.9125 -0.3659 -2.6589 C 0 0 0 0 0 0 -16.7036 -0.3356 -1.9053 C 0 0 0 0 0 0 -16.3072 -1.4231 -1.1049 C 0 0 0 0 0 0 -17.1293 -2.5664 -1.0443 C 0 0 0 0 0 0 -18.3322 -2.6128 -1.7803 C 0 0 0 0 0 0 -18.7202 -1.5191 -2.5838 C 0 0 0 0 0 0 -16.7568 2.8767 -3.5844 C 0 0 0 0 0 0 -13.6021 -0.2915 -2.6826 O 0 0 0 0 0 0 -3.8875 4.9707 -1.4882 O 0 0 0 0 0 0 -2.9419 6.7019 0.3638 H 0 0 0 0 0 0 -2.5846 6.1579 2.0079 H 0 0 0 0 0 0 -1.4861 7.2749 1.1861 H 0 0 0 0 0 0 2.3967 4.0487 -0.8092 H 0 0 0 0 0 0 2.4084 1.6849 -1.6221 H 0 0 0 0 0 0 0.3477 0.3208 -1.5966 H 0 0 0 0 0 0 -1.8101 1.2667 -0.7524 H 0 0 0 0 0 0 -3.2637 2.4857 0.6761 H 0 0 0 0 0 0 -3.7702 4.0975 1.1069 H 0 0 0 0 0 0 -5.7121 2.4747 -0.2704 H 0 0 0 0 0 0 -6.0424 4.2120 -0.2963 H 0 0 0 0 0 0 -8.0265 3.0140 -0.1683 H 0 0 0 0 0 0 -10.3357 2.4066 -0.5516 H 0 0 0 0 0 0 -9.5849 2.0948 -4.7929 H 0 0 0 0 0 0 -7.2223 2.7190 -4.4085 H 0 0 0 0 0 0 -11.9751 0.9412 -1.2108 H 0 0 0 0 0 0 -12.5272 2.5961 -1.4726 H 0 0 0 0 0 0 -14.7416 1.0252 -0.6519 H 0 0 0 0 0 0 -14.9919 2.5147 -1.5194 H 0 0 0 0 0 0 -15.3810 -1.3842 -0.5512 H 0 0 0 0 0 0 -16.8388 -3.4120 -0.4344 H 0 0 0 0 0 0 -18.9602 -3.4924 -1.7308 H 0 0 0 0 0 0 -19.6376 -1.5509 -3.1512 H 0 0 0 0 0 0 -15.7905 2.9239 -4.0852 H 0 0 0 0 0 0 -17.5293 3.1397 -4.3080 H 0 0 0 0 0 0 -16.7809 3.6096 -2.7783 H 0 0 0 0 0 0 -14.4236 -0.6022 -3.0371 H 0 0 0 0 0 0 -4.4835 5.0697 -2.2211 H 0 0 0 0 0 0 -0.0632 5.2202 0.1775 N 0 3 0 0 0 0 0.5481 6.0180 0.2837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 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 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898728 > 11_S_37_13_10_12 > 23_S_36_22_25_24 > 31.5884 > 0.00012604 > 1 > 11_S_37_13_10_12 > 23_S_36_22_25_24 $$$$ ZINC00898735 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -15.4822 -2.0688 -1.8896 C 0 0 0 0 0 0 -16.4041 -0.9151 -2.1131 C 0 0 0 0 0 0 -17.6388 -1.0839 -2.5809 N 0 0 0 0 0 0 -18.1173 0.2108 -2.6299 C 0 0 0 0 0 0 -19.3750 0.7037 -3.0369 C 0 0 0 0 0 0 -19.6463 2.0886 -3.0021 C 0 0 0 0 0 0 -18.6604 2.9972 -2.5622 C 0 0 0 0 0 0 -17.3985 2.5243 -2.1486 C 0 0 0 0 0 0 -17.1370 1.1417 -2.1806 C 0 0 0 0 0 0 -16.0359 0.3603 -1.8418 N 0 0 0 0 0 0 -14.7649 0.8338 -1.3092 C 0 0 0 0 0 0 -13.7418 1.1544 -2.4152 C 0 0 2 0 0 0 -13.5919 0.2708 -3.0375 H 0 0 0 0 0 0 -12.3913 1.6143 -1.8488 C 0 0 0 0 0 0 -11.4436 1.5727 -2.9073 O 0 0 0 0 0 0 -10.1462 1.9488 -2.6386 C 0 0 0 0 0 0 -9.2312 1.8856 -3.7063 C 0 0 0 0 0 0 -7.8845 2.2515 -3.5235 C 0 0 0 0 0 0 -7.4209 2.6893 -2.2686 C 0 0 0 0 0 0 -8.3371 2.7545 -1.1906 C 0 0 0 0 0 0 -9.6853 2.3882 -1.3736 C 0 0 0 0 0 0 -6.0889 3.0277 -2.1803 O 0 0 0 0 0 0 -5.5860 3.4678 -0.9258 C 0 0 0 0 0 0 -4.0935 3.7770 -1.1056 C 0 0 2 0 0 0 -3.6221 2.9722 -1.6728 H 0 0 0 0 0 0 -3.3607 3.9467 0.2380 C 0 0 0 0 0 0 -1.9403 4.2130 0.0587 N 0 0 0 0 0 0 -1.2947 5.4052 0.0933 C 0 0 0 0 0 0 0.0236 5.3617 -0.0980 N 0 0 0 0 0 0 0.2524 4.0155 -0.2956 C 0 0 0 0 0 0 -0.9558 3.2668 -0.2024 C 0 0 0 0 0 0 -0.9705 1.8678 -0.3651 C 0 0 0 0 0 0 0.2398 1.1942 -0.6270 C 0 0 0 0 0 0 1.4466 1.9191 -0.7224 C 0 0 0 0 0 0 1.4521 3.3210 -0.5569 C 0 0 0 0 0 0 -2.0105 6.6915 0.3478 C 0 0 0 0 0 0 -3.9919 4.9806 -1.8378 O 0 0 0 0 0 0 -14.2453 2.2036 -3.2146 O 0 0 0 0 0 0 -15.2735 -2.1831 -0.8262 H 0 0 0 0 0 0 -15.9386 -2.9911 -2.2505 H 0 0 0 0 0 0 -14.5464 -1.9181 -2.4264 H 0 0 0 0 0 0 -20.1221 0.0040 -3.3766 H 0 0 0 0 0 0 -20.6124 2.4555 -3.3204 H 0 0 0 0 0 0 -18.8706 4.0583 -2.5495 H 0 0 0 0 0 0 -16.6254 3.2074 -1.8321 H 0 0 0 0 0 0 -14.3663 0.0818 -0.6281 H 0 0 0 0 0 0 -14.9542 1.7197 -0.7016 H 0 0 0 0 0 0 -12.0734 0.9304 -1.0601 H 0 0 0 0 0 0 -12.4730 2.6142 -1.4183 H 0 0 0 0 0 0 -9.5660 1.5529 -4.6779 H 0 0 0 0 0 0 -7.1991 2.1958 -4.3564 H 0 0 0 0 0 0 -8.0334 3.0846 -0.2094 H 0 0 0 0 0 0 -10.3458 2.4564 -0.5233 H 0 0 0 0 0 0 -5.7076 2.6684 -0.1929 H 0 0 0 0 0 0 -6.1218 4.3466 -0.5620 H 0 0 0 0 0 0 -3.4597 3.0397 0.8355 H 0 0 0 0 0 0 -3.8125 4.7470 0.8241 H 0 0 0 0 0 0 -1.8956 1.3191 -0.2904 H 0 0 0 0 0 0 0.2466 0.1198 -0.7555 H 0 0 0 0 0 0 2.3733 1.3990 -0.9236 H 0 0 0 0 0 0 2.3706 3.8820 -0.6285 H 0 0 0 0 0 0 -2.7948 6.8434 -0.3927 H 0 0 0 0 0 0 -2.4535 6.6865 1.3430 H 0 0 0 0 0 0 -1.3158 7.5292 0.2843 H 0 0 0 0 0 0 -4.4526 4.8510 -2.6556 H 0 0 0 0 0 0 -13.5962 2.3923 -3.8781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC00898735 > 12_R_38_14_11_13 > 24_S_37_23_26_25 > 5.53618 > 8.2392e-05 > 1 > 12_R_38_14_11_13 > 24_S_37_23_26_25 $$$$ ZINC00898735 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -15.8515 -2.3068 -1.8262 C 0 0 0 0 0 0 -16.5634 -1.0185 -2.0735 C 0 0 0 0 0 0 -18.1408 0.4838 -2.6732 C 0 0 0 0 0 0 -19.2918 1.1264 -3.1253 C 0 0 0 0 0 0 -19.2836 2.5394 -3.0979 C 0 0 0 0 0 0 -18.1596 3.2578 -2.6358 C 0 0 0 0 0 0 -17.0042 2.5915 -2.1727 C 0 0 0 0 0 0 -17.0206 1.1993 -2.1991 C 0 0 0 0 0 0 -16.0811 0.2309 -1.8269 N 0 0 0 0 0 0 -14.7808 0.6511 -1.2675 C 0 0 0 0 0 0 -13.7161 0.9139 -2.3514 C 0 0 2 0 0 0 -13.5562 0.0021 -2.9297 H 0 0 0 0 0 0 -12.3758 1.3835 -1.7684 C 0 0 0 0 0 0 -11.4268 1.3369 -2.8240 O 0 0 0 0 0 0 -10.1358 1.7394 -2.5621 C 0 0 0 0 0 0 -9.2297 1.7108 -3.6390 C 0 0 0 0 0 0 -7.8911 2.1085 -3.4645 C 0 0 0 0 0 0 -7.4265 2.5436 -2.2092 C 0 0 0 0 0 0 -8.3323 2.5702 -1.1210 C 0 0 0 0 0 0 -9.6729 2.1727 -1.2954 C 0 0 0 0 0 0 -6.1035 2.9172 -2.1316 O 0 0 0 0 0 0 -5.6015 3.3767 -0.8834 C 0 0 0 0 0 0 -4.1297 3.7629 -1.0859 C 0 0 2 0 0 0 -3.6274 2.9889 -1.6692 H 0 0 0 0 0 0 -3.3814 3.9578 0.2457 C 0 0 0 0 0 0 -1.9797 4.2949 0.0411 N 0 0 0 0 0 0 -1.3923 5.5170 0.0743 C 0 0 0 0 0 0 -0.0785 5.5399 -0.1463 N 0 0 0 0 0 0 0.2126 4.2083 -0.3601 C 0 0 0 0 0 0 -0.9553 3.4004 -0.2481 C 0 0 0 0 0 0 -0.9051 2.0035 -0.4227 C 0 0 0 0 0 0 0.3311 1.3923 -0.7156 C 0 0 0 0 0 0 1.4984 2.1766 -0.8302 C 0 0 0 0 0 0 1.4387 3.5757 -0.6528 C 0 0 0 0 0 0 -2.1636 6.7648 0.3569 C 0 0 0 0 0 0 -4.1031 4.9773 -1.8067 O 0 0 0 0 0 0 -14.1836 1.9303 -3.2138 O 0 0 0 0 0 0 -15.7111 -2.4600 -0.7557 H 0 0 0 0 0 0 -16.4163 -3.1495 -2.2252 H 0 0 0 0 0 0 -14.8717 -2.2936 -2.3046 H 0 0 0 0 0 0 -20.1548 0.5863 -3.4895 H 0 0 0 0 0 0 -20.1525 3.0861 -3.4474 H 0 0 0 0 0 0 -18.1771 4.3415 -2.6452 H 0 0 0 0 0 0 -16.1256 3.1352 -1.8543 H 0 0 0 0 0 0 -14.4378 -0.1378 -0.5964 H 0 0 0 0 0 0 -14.9310 1.5312 -0.6409 H 0 0 0 0 0 0 -12.0628 0.7071 -0.9712 H 0 0 0 0 0 0 -12.4639 2.3878 -1.3494 H 0 0 0 0 0 0 -9.5624 1.3813 -4.6123 H 0 0 0 0 0 0 -7.2114 2.0806 -4.3038 H 0 0 0 0 0 0 -8.0240 2.8933 -0.1387 H 0 0 0 0 0 0 -10.3237 2.2115 -0.4361 H 0 0 0 0 0 0 -5.6715 2.5687 -0.1533 H 0 0 0 0 0 0 -6.1733 4.2263 -0.5051 H 0 0 0 0 0 0 -3.4236 3.0424 0.8371 H 0 0 0 0 0 0 -3.8600 4.7305 0.8473 H 0 0 0 0 0 0 -1.7994 1.4087 -0.3323 H 0 0 0 0 0 0 0.3892 0.3206 -0.8527 H 0 0 0 0 0 0 2.4454 1.7045 -1.0546 H 0 0 0 0 0 0 2.3275 4.1814 -0.7383 H 0 0 0 0 0 0 -2.9701 6.8854 -0.3651 H 0 0 0 0 0 0 -2.5835 6.7295 1.3614 H 0 0 0 0 0 0 -1.5112 7.6355 0.2870 H 0 0 0 0 0 0 -4.5286 4.8221 -2.6385 H 0 0 0 0 0 0 -13.4703 2.1258 -3.8107 H 0 0 0 0 0 0 -17.8197 -0.8717 -2.5808 N 0 3 0 0 0 0 -18.4070 -1.6495 -2.8492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 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 13 1 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC00898735 > 11_R_37_13_10_12 > 23_S_36_22_25_24 > 29.5007 > 9.95815e-05 > 1 > 11_R_37_13_10_12 > 23_S_36_22_25_24 $$$$ ZINC00899496 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.3671 4.4506 12.9243 C 0 0 0 0 0 0 2.2580 4.2223 11.4158 C 0 0 0 0 0 0 3.4335 3.5563 10.9791 O 0 0 0 0 0 0 3.5562 3.2539 9.6406 C 0 0 0 0 0 0 4.7390 2.6039 9.2398 C 0 0 0 0 0 0 4.9547 2.2547 7.8931 C 0 0 0 0 0 0 3.9809 2.5587 6.9131 C 0 0 0 0 0 0 2.7909 3.2015 7.3126 C 0 0 0 0 0 0 2.5781 3.5500 8.6604 C 0 0 0 0 0 0 4.1092 2.2298 5.5362 N 0 0 0 0 0 0 5.1886 1.8480 4.8307 C 0 0 0 0 0 0 6.3174 1.7203 5.2968 O 0 0 0 0 0 0 4.9678 1.5667 3.3439 C 0 0 0 0 0 0 3.3053 2.0010 2.7176 S 0 0 0 0 0 0 3.5049 1.5296 1.0274 C 0 0 0 0 0 0 4.6098 0.9640 0.5356 N 0 0 0 0 0 0 4.3559 0.7458 -0.7976 N 0 0 0 0 0 0 3.1163 1.1976 -1.0008 C 0 0 0 0 0 0 2.5317 1.7003 0.1095 N 0 0 0 0 0 0 1.2038 2.2823 0.2685 C 0 0 0 0 0 0 0.1077 1.2578 0.0311 C 0 0 0 0 0 0 -0.8271 1.4470 -1.0091 C 0 0 0 0 0 0 -1.8321 0.4884 -1.2403 C 0 0 0 0 0 0 -1.9105 -0.6599 -0.4290 C 0 0 0 0 0 0 -0.9836 -0.8491 0.6143 C 0 0 0 0 0 0 0.0232 0.1081 0.8450 C 0 0 0 0 0 0 2.4301 1.1333 -2.3311 C 0 0 0 0 0 0 2.0337 2.4568 -2.6716 O 0 0 0 0 0 0 1.2450 2.6309 -3.7864 C 0 0 0 0 0 0 0.8676 1.5892 -4.6704 C 0 0 0 0 0 0 0.0437 1.8603 -5.7800 C 0 0 0 0 0 0 -0.4128 3.1707 -6.0230 C 0 0 0 0 0 0 -0.0355 4.2111 -5.1516 C 0 0 0 0 0 0 0.7878 3.9387 -4.0427 C 0 0 0 0 0 0 -1.2949 3.4611 -7.2196 C 0 0 0 0 0 0 3.2386 5.0602 13.1636 H 0 0 0 0 0 0 1.4839 4.9614 13.3077 H 0 0 0 0 0 0 2.4651 3.5036 13.4553 H 0 0 0 0 0 0 2.1519 5.1814 10.9064 H 0 0 0 0 0 0 1.3754 3.6185 11.1991 H 0 0 0 0 0 0 5.4919 2.3680 9.9773 H 0 0 0 0 0 0 5.8743 1.7485 7.6425 H 0 0 0 0 0 0 2.0278 3.4395 6.5863 H 0 0 0 0 0 0 1.6541 4.0443 8.9167 H 0 0 0 0 0 0 3.2786 2.3323 4.9718 H 0 0 0 0 0 0 5.1534 0.5061 3.1705 H 0 0 0 0 0 0 5.7192 2.1184 2.7777 H 0 0 0 0 0 0 1.1055 3.1241 -0.4173 H 0 0 0 0 0 0 1.0870 2.6946 1.2698 H 0 0 0 0 0 0 -0.7740 2.3224 -1.6416 H 0 0 0 0 0 0 -2.5429 0.6348 -2.0409 H 0 0 0 0 0 0 -2.6825 -1.3950 -0.6059 H 0 0 0 0 0 0 -1.0447 -1.7298 1.2375 H 0 0 0 0 0 0 0.7322 -0.0462 1.6461 H 0 0 0 0 0 0 3.1195 0.7378 -3.0786 H 0 0 0 0 0 0 1.5787 0.4564 -2.2548 H 0 0 0 0 0 0 1.1962 0.5717 -4.5246 H 0 0 0 0 0 0 -0.2339 1.0558 -6.4458 H 0 0 0 0 0 0 -0.3727 5.2221 -5.3296 H 0 0 0 0 0 0 1.0727 4.7427 -3.3801 H 0 0 0 0 0 0 -0.6824 3.7105 -8.0864 H 0 0 0 0 0 0 -1.9093 2.5959 -7.4705 H 0 0 0 0 0 0 -1.9624 4.2994 -7.0180 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 27 1 0 0 0 19 20 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 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00899496 > -5.40347 > 0.000107291 > 1 $$$$ ZINC00899506 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.8469 3.8473 0.3110 C 0 0 0 0 0 0 -5.3947 3.4167 0.3146 C 0 0 0 0 0 0 -4.9310 2.4959 1.2744 C 0 0 0 0 0 0 -3.5798 2.1008 1.2778 C 0 0 0 0 0 0 -2.6746 2.6148 0.3284 C 0 0 0 0 0 0 -3.1453 3.5461 -0.6308 C 0 0 0 0 0 0 -4.4969 3.9420 -0.6355 C 0 0 0 0 0 0 -1.3769 2.1608 0.3994 O 0 0 0 0 0 0 -0.4624 2.5849 -0.6049 C 0 0 0 0 0 0 0.8095 1.8188 -0.4059 C 0 0 0 0 0 0 1.9951 2.4070 -0.2305 N 0 0 0 0 0 0 2.8981 1.3780 -0.1049 N 0 0 0 0 0 0 2.1833 0.2554 -0.2067 C 0 0 0 0 0 0 0.8668 0.4683 -0.4053 N 0 0 0 0 0 0 -0.2121 -0.5008 -0.5612 C 0 0 0 0 0 0 -0.8506 -0.4170 -1.9370 C 0 0 0 0 0 0 -2.2209 -0.1047 -2.0653 C 0 0 0 0 0 0 -2.8083 -0.0086 -3.3412 C 0 0 0 0 0 0 -2.0301 -0.2303 -4.4937 C 0 0 0 0 0 0 -0.6639 -0.5488 -4.3698 C 0 0 0 0 0 0 -0.0750 -0.6431 -3.0940 C 0 0 0 0 0 0 2.8812 -1.3639 -0.1256 S 0 0 0 0 0 0 4.2363 -1.0703 1.0747 C 0 0 1 0 0 0 4.7672 -0.1662 0.7758 H 0 0 0 0 0 0 3.6726 -0.8580 2.4927 C 0 0 0 0 0 0 5.3127 -2.1696 1.0665 C 0 0 0 0 0 0 6.1872 -2.1620 1.9300 O 0 0 0 0 0 0 5.2315 -3.0790 0.0792 N 0 0 0 0 0 0 6.0576 -4.1982 -0.2131 C 0 0 0 0 0 0 5.8921 -4.8066 -1.4747 C 0 0 0 0 0 0 6.6615 -5.9287 -1.8400 C 0 0 0 0 0 0 7.6116 -6.4706 -0.9427 C 0 0 0 0 0 0 7.7685 -5.8664 0.3244 C 0 0 0 0 0 0 7.0004 -4.7438 0.6899 C 0 0 0 0 0 0 8.4445 -7.6580 -1.2916 C 0 0 0 0 0 0 9.2604 -8.1654 -0.5241 O 0 0 0 0 0 0 8.2677 -8.2679 -2.6779 C 0 0 0 0 0 0 -6.9801 4.7254 0.9434 H 0 0 0 0 0 0 -7.1773 4.0968 -0.6977 H 0 0 0 0 0 0 -7.4905 3.0519 0.6877 H 0 0 0 0 0 0 -5.6069 2.0900 2.0132 H 0 0 0 0 0 0 -3.2329 1.3946 2.0178 H 0 0 0 0 0 0 -2.4928 3.9760 -1.3750 H 0 0 0 0 0 0 -4.8402 4.6542 -1.3720 H 0 0 0 0 0 0 -0.2632 3.6537 -0.5120 H 0 0 0 0 0 0 -0.8368 2.3901 -1.6103 H 0 0 0 0 0 0 0.1614 -1.5127 -0.4096 H 0 0 0 0 0 0 -0.9509 -0.3311 0.2222 H 0 0 0 0 0 0 -2.8274 0.0725 -1.1879 H 0 0 0 0 0 0 -3.8568 0.2356 -3.4349 H 0 0 0 0 0 0 -2.4816 -0.1575 -5.4728 H 0 0 0 0 0 0 -0.0673 -0.7199 -5.2544 H 0 0 0 0 0 0 0.9749 -0.8850 -3.0076 H 0 0 0 0 0 0 4.4693 -0.6647 3.2127 H 0 0 0 0 0 0 2.9986 -0.0026 2.5299 H 0 0 0 0 0 0 3.1240 -1.7354 2.8359 H 0 0 0 0 0 0 4.4674 -2.9063 -0.5574 H 0 0 0 0 0 0 5.1740 -4.4134 -2.1796 H 0 0 0 0 0 0 6.5059 -6.3605 -2.8173 H 0 0 0 0 0 0 8.4847 -6.2646 1.0303 H 0 0 0 0 0 0 7.1519 -4.3258 1.6737 H 0 0 0 0 0 0 8.4902 -7.5302 -3.4482 H 0 0 0 0 0 0 8.9462 -9.1114 -2.8041 H 0 0 0 0 0 0 7.2470 -8.6258 -2.8077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00899506 > 23_S_22_26_25_24 > 4.93534 > 0.000107022 > 1 > 23_S_22_26_25_24 $$$$ ZINC00899891 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.3280 -9.0973 -4.1404 C 0 0 0 0 0 0 1.3543 -9.7093 -3.3959 C 0 0 0 0 0 0 1.2757 -9.7540 -1.9907 C 0 0 0 0 0 0 0.1712 -9.1804 -1.3199 C 0 0 0 0 0 0 -0.8643 -8.5810 -2.0755 C 0 0 0 0 0 0 -0.7817 -8.5361 -3.4805 C 0 0 0 0 0 0 0.1015 -9.2334 0.1075 N 0 0 0 0 0 0 0.1226 -10.5633 0.6583 C 0 0 0 0 0 0 0.8374 -10.8567 1.8472 C 0 0 0 0 0 0 0.8657 -12.1652 2.3669 C 0 0 0 0 0 0 0.1838 -13.2026 1.7053 C 0 0 0 0 0 0 -0.5271 -12.9295 0.5227 C 0 0 0 0 0 0 -0.5570 -11.6212 0.0026 C 0 0 0 0 0 0 0.0263 -8.1100 0.8750 C 0 0 0 0 0 0 -0.3201 -8.1321 2.0590 O 0 0 0 0 0 0 0.2890 -6.7427 0.2250 C 0 0 0 0 0 0 0.8679 -5.4638 1.3873 S 0 0 0 0 0 0 0.7467 -4.0614 0.3282 C 0 0 0 0 0 0 0.6186 -4.1259 -1.0005 N 0 0 0 0 0 0 0.5503 -2.8195 -1.4299 N 0 0 0 0 0 0 0.6320 -2.0814 -0.3215 C 0 0 0 0 0 0 0.7854 -2.8040 0.8052 N 0 0 0 0 0 0 0.9288 -2.3541 2.1804 C 0 0 0 0 0 0 -0.4308 -2.3075 2.8903 C 0 0 1 0 0 0 -0.8672 -3.3078 2.9361 H 0 0 0 0 0 0 -0.3950 -1.6945 4.2882 C 0 0 0 0 0 0 -1.7926 -1.1140 4.4643 C 0 0 0 0 0 0 -2.4237 -1.2139 3.0732 C 0 0 0 0 0 0 -1.3286 -1.4523 2.2018 O 0 0 0 0 0 0 0.6111 -0.5867 -0.3288 C 0 0 0 0 0 0 1.9458 -0.0218 -0.4645 N 0 0 0 0 0 0 2.3027 1.2696 -0.3633 C 0 0 0 0 0 0 1.3819 2.2684 0.0268 C 0 0 0 0 0 0 1.7939 3.6118 0.1237 C 0 0 0 0 0 0 3.1240 3.9647 -0.1676 C 0 0 0 0 0 0 4.0441 2.9743 -0.5567 C 0 0 0 0 0 0 3.6345 1.6303 -0.6543 C 0 0 0 0 0 0 3.5183 5.2555 -0.0732 F 0 0 0 0 0 0 0.3900 -9.0618 -5.2187 H 0 0 0 0 0 0 2.2029 -10.1454 -3.9031 H 0 0 0 0 0 0 2.0670 -10.2291 -1.4276 H 0 0 0 0 0 0 -1.7295 -8.1576 -1.5849 H 0 0 0 0 0 0 -1.5717 -8.0719 -4.0536 H 0 0 0 0 0 0 1.3720 -10.0795 2.3748 H 0 0 0 0 0 0 1.4110 -12.3711 3.2765 H 0 0 0 0 0 0 0.2049 -14.2060 2.1056 H 0 0 0 0 0 0 -1.0527 -13.7241 0.0131 H 0 0 0 0 0 0 -1.1139 -11.4379 -0.9053 H 0 0 0 0 0 0 -0.6410 -6.4045 -0.2316 H 0 0 0 0 0 0 1.0342 -6.8302 -0.5661 H 0 0 0 0 0 0 1.6110 -3.0231 2.7054 H 0 0 0 0 0 0 1.4018 -1.3719 2.1831 H 0 0 0 0 0 0 -0.1391 -2.4269 5.0546 H 0 0 0 0 0 0 0.3409 -0.8906 4.3333 H 0 0 0 0 0 0 -1.7367 -0.0771 4.7977 H 0 0 0 0 0 0 -2.3776 -1.6704 5.1974 H 0 0 0 0 0 0 -2.9682 -0.3122 2.7912 H 0 0 0 0 0 0 -3.1137 -2.0579 3.0225 H 0 0 0 0 0 0 0.1339 -0.2264 0.5820 H 0 0 0 0 0 0 -0.0085 -0.2530 -1.1623 H 0 0 0 0 0 0 2.6140 -0.6649 -0.8684 H 0 0 0 0 0 0 0.3554 2.0251 0.2551 H 0 0 0 0 0 0 1.0910 4.3753 0.4211 H 0 0 0 0 0 0 5.0639 3.2496 -0.7796 H 0 0 0 0 0 0 4.3548 0.8832 -0.9538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 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 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 48 1 0 0 0 14 15 2 0 0 0 14 16 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 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 21 30 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 29 1 0 0 0 24 26 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 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC00899891 > 24_R_29_23_26_25 > 37.8416 > 9.05482e-05 > 1 > 24_R_29_23_26_25 $$$$ ZINC00899893 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -10.4623 -2.5144 -3.5061 C 0 0 0 0 0 0 -10.7831 -3.8239 -3.1001 C 0 0 0 0 0 0 -10.6092 -4.2084 -1.7568 C 0 0 0 0 0 0 -10.1054 -3.2857 -0.8121 C 0 0 0 0 0 0 -9.8004 -1.9664 -1.2229 C 0 0 0 0 0 0 -9.9740 -1.5856 -2.5673 C 0 0 0 0 0 0 -9.9375 -3.6849 0.5498 N 0 0 0 0 0 0 -11.1519 -4.0866 1.2106 C 0 0 0 0 0 0 -11.1678 -5.1668 2.1291 C 0 0 0 0 0 0 -12.3648 -5.5623 2.7567 C 0 0 0 0 0 0 -13.5666 -4.8883 2.4738 C 0 0 0 0 0 0 -13.5696 -3.8173 1.5619 C 0 0 0 0 0 0 -12.3730 -3.4203 0.9345 C 0 0 0 0 0 0 -8.7198 -3.6804 1.1595 C 0 0 0 0 0 0 -8.5881 -3.7283 2.3858 O 0 0 0 0 0 0 -7.4628 -3.5075 0.2928 C 0 0 0 0 0 0 -5.9034 -3.9612 1.1120 S 0 0 0 0 0 0 -4.8601 -3.0353 0.0476 C 0 0 0 0 0 0 -4.7474 -3.2792 -1.2602 N 0 0 0 0 0 0 -3.8520 -2.3453 -1.7334 N 0 0 0 0 0 0 -3.5173 -1.6117 -0.6716 C 0 0 0 0 0 0 -4.1089 -2.0027 0.4739 N 0 0 0 0 0 0 -3.9957 -1.4446 1.8124 C 0 0 0 0 0 0 -4.9823 -0.2836 2.0254 C 0 0 2 0 0 0 -4.7036 0.5593 1.3922 H 0 0 0 0 0 0 -5.0814 0.1840 3.4829 C 0 0 0 0 0 0 -6.5697 0.3892 3.6768 C 0 0 0 0 0 0 -7.1416 -0.7044 2.7882 C 0 0 0 0 0 0 -6.3027 -0.6664 1.6418 O 0 0 0 0 0 0 -2.5438 -0.4792 -0.7298 C 0 0 0 0 0 0 -1.2274 -0.8545 -0.2351 N 0 0 0 0 0 0 -0.1691 -0.0521 -0.0306 C 0 0 0 0 0 0 1.0577 -0.6324 0.3528 C 0 0 0 0 0 0 2.1872 0.1782 0.5785 C 0 0 0 0 0 0 2.0960 1.5731 0.4217 C 0 0 0 0 0 0 0.8756 2.1582 0.0386 C 0 0 0 0 0 0 -0.2555 1.3498 -0.1876 C 0 0 0 0 0 0 3.1810 2.3513 0.6397 F 0 0 0 0 0 0 -10.5946 -2.2212 -4.5378 H 0 0 0 0 0 0 -11.1636 -4.5345 -3.8198 H 0 0 0 0 0 0 -10.8620 -5.2147 -1.4526 H 0 0 0 0 0 0 -9.4363 -1.2393 -0.5103 H 0 0 0 0 0 0 -9.7342 -0.5791 -2.8791 H 0 0 0 0 0 0 -10.2602 -5.7051 2.3631 H 0 0 0 0 0 0 -12.3584 -6.3847 3.4573 H 0 0 0 0 0 0 -14.4843 -5.1920 2.9565 H 0 0 0 0 0 0 -14.4911 -3.2976 1.3429 H 0 0 0 0 0 0 -12.4038 -2.5920 0.2409 H 0 0 0 0 0 0 -7.3964 -2.4602 0.0004 H 0 0 0 0 0 0 -7.5459 -4.0949 -0.6221 H 0 0 0 0 0 0 -4.1822 -2.2397 2.5346 H 0 0 0 0 0 0 -2.9705 -1.1144 1.9806 H 0 0 0 0 0 0 -4.7317 -0.5930 4.1643 H 0 0 0 0 0 0 -4.5003 1.0857 3.6781 H 0 0 0 0 0 0 -6.8720 1.3693 3.3057 H 0 0 0 0 0 0 -6.8855 0.3003 4.7166 H 0 0 0 0 0 0 -8.1888 -0.5444 2.5301 H 0 0 0 0 0 0 -7.0510 -1.6785 3.2714 H 0 0 0 0 0 0 -2.9406 0.3587 -0.1573 H 0 0 0 0 0 0 -2.4581 -0.1459 -1.7653 H 0 0 0 0 0 0 -1.0598 -1.8524 -0.2479 H 0 0 0 0 0 0 1.1469 -1.7015 0.4788 H 0 0 0 0 0 0 3.1261 -0.2668 0.8721 H 0 0 0 0 0 0 0.8115 3.2292 -0.0821 H 0 0 0 0 0 0 -1.1782 1.8250 -0.4835 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 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 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 48 1 0 0 0 14 15 2 0 0 0 14 16 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 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 21 30 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 29 1 0 0 0 24 26 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 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC00899893 > 24_S_29_23_26_25 > 38.3224 > 5.01297e-05 > 1 > 24_S_29_23_26_25 $$$$ ZINC00904848 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 12.3865 8.5996 -3.0760 C 0 0 0 0 0 0 13.3175 9.2996 -2.1036 C 0 0 0 0 0 0 13.9811 10.4755 -2.5108 C 0 0 0 0 0 0 14.8470 11.1441 -1.6270 C 0 0 0 0 0 0 15.0538 10.6358 -0.3324 C 0 0 0 0 0 0 14.3910 9.4644 0.0806 C 0 0 0 0 0 0 13.5085 8.7877 -0.7989 C 0 0 0 0 0 0 12.8178 7.6465 -0.4532 O 0 0 0 0 0 0 12.7359 7.3085 0.9255 C 0 0 0 0 0 0 11.6988 6.2352 1.0864 C 0 0 0 0 0 0 11.9324 5.1087 1.7630 N 0 0 0 0 0 0 10.7509 4.4075 1.7298 N 0 0 0 0 0 0 9.8984 5.1668 1.0388 C 0 0 0 0 0 0 10.4354 6.3268 0.6077 N 0 0 0 0 0 0 9.8099 7.3878 -0.1736 C 0 0 0 0 0 0 9.4407 8.6100 0.6793 C 0 0 0 0 0 0 8.9466 9.7538 -0.1822 C 0 0 0 0 0 0 9.8747 10.6203 -0.7976 C 0 0 0 0 0 0 9.4232 11.6765 -1.6117 C 0 0 0 0 0 0 8.0429 11.8707 -1.8123 C 0 0 0 0 0 0 7.1142 11.0072 -1.1992 C 0 0 0 0 0 0 7.5646 9.9492 -0.3857 C 0 0 0 0 0 0 8.2187 4.7292 0.7162 S 0 0 0 0 0 0 8.1231 3.1854 1.6918 C 0 0 0 0 0 0 6.7555 2.5020 1.6765 C 0 0 0 0 0 0 6.5546 1.5693 2.4497 O 0 0 0 0 0 0 5.8604 2.9862 0.7976 N 0 0 0 0 0 0 4.5292 2.5856 0.5269 C 0 0 0 0 0 0 3.9346 1.5396 1.1147 N 0 0 0 0 0 0 2.6371 1.4046 0.6380 C 0 0 0 0 0 0 1.6969 0.4261 1.0180 C 0 0 0 0 0 0 0.4047 0.3943 0.4579 C 0 0 0 0 0 0 0.0189 1.3551 -0.5095 C 0 0 0 0 0 0 0.9463 2.3391 -0.9002 C 0 0 0 0 0 0 2.2347 2.3637 -0.3356 C 0 0 0 0 0 0 3.5629 3.4778 -0.6522 S 0 0 0 0 0 0 -1.2190 1.4008 -1.1090 O 0 0 0 0 0 0 -2.1808 0.4227 -0.7399 C 0 0 0 0 0 0 11.3546 8.8967 -2.8889 H 0 0 0 0 0 0 12.6323 8.8537 -4.1071 H 0 0 0 0 0 0 12.4586 7.5162 -2.9764 H 0 0 0 0 0 0 13.8294 10.8697 -3.5054 H 0 0 0 0 0 0 15.3558 12.0431 -1.9442 H 0 0 0 0 0 0 15.7248 11.1440 0.3449 H 0 0 0 0 0 0 14.5851 9.1029 1.0786 H 0 0 0 0 0 0 12.4519 8.1649 1.5376 H 0 0 0 0 0 0 13.6987 6.9371 1.2798 H 0 0 0 0 0 0 10.4832 7.6729 -0.9784 H 0 0 0 0 0 0 8.9215 7.0035 -0.6738 H 0 0 0 0 0 0 8.6760 8.3430 1.4101 H 0 0 0 0 0 0 10.2989 8.9618 1.2507 H 0 0 0 0 0 0 10.9367 10.4773 -0.6527 H 0 0 0 0 0 0 10.1371 12.3375 -2.0818 H 0 0 0 0 0 0 7.6964 12.6820 -2.4361 H 0 0 0 0 0 0 6.0553 11.1567 -1.3536 H 0 0 0 0 0 0 6.8448 9.2901 0.0782 H 0 0 0 0 0 0 8.3849 3.4002 2.7287 H 0 0 0 0 0 0 8.8608 2.4744 1.3180 H 0 0 0 0 0 0 6.2000 3.7707 0.2615 H 0 0 0 0 0 0 1.9897 -0.3059 1.7546 H 0 0 0 0 0 0 -0.2728 -0.3785 0.7878 H 0 0 0 0 0 0 0.6644 3.0762 -1.6363 H 0 0 0 0 0 0 -2.4249 0.4837 0.3215 H 0 0 0 0 0 0 -3.1006 0.5941 -1.2991 H 0 0 0 0 0 0 -1.8357 -0.5850 -0.9753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 23 1 0 0 0 14 15 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 36 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00904848 > -13.9577 > 0.000118785 > 1 $$$$ ZINC00906749 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.5911 -3.7719 0.4174 C 0 0 0 0 0 0 -0.1970 -2.3239 0.2121 C 0 0 0 0 0 0 -0.6884 -1.6058 -0.8964 C 0 0 0 0 0 0 -0.3186 -0.2607 -1.0887 C 0 0 0 0 0 0 0.5457 0.3794 -0.1775 C 0 0 0 0 0 0 1.0388 -0.3432 0.9317 C 0 0 0 0 0 0 0.6691 -1.6885 1.1243 C 0 0 0 0 0 0 0.8738 1.6658 -0.3920 N 0 0 0 0 0 0 1.8296 2.4776 0.3444 C 0 0 0 0 0 0 1.7253 3.9228 -0.0247 C 0 0 0 0 0 0 2.2277 4.4484 -1.1457 N 0 0 0 0 0 0 1.8801 5.7944 -1.1218 N 0 0 0 0 0 0 1.1790 5.9816 0.0033 C 0 0 0 0 0 0 1.0690 4.8406 0.7017 N 0 0 0 0 0 0 0.3887 4.6380 1.9233 C 0 0 0 0 0 0 -0.7322 3.7811 1.9740 C 0 0 0 0 0 0 -1.4028 3.5674 3.1937 C 0 0 0 0 0 0 -0.9574 4.2100 4.3652 C 0 0 0 0 0 0 0.1611 5.0649 4.3180 C 0 0 0 0 0 0 0.8356 5.2773 3.0999 C 0 0 0 0 0 0 0.4715 7.5141 0.5175 S 0 0 0 0 0 0 0.8647 8.5206 -0.9534 C 0 0 0 0 0 0 0.3779 9.9676 -0.8820 C 0 0 0 0 0 0 0.3160 10.6521 -1.9024 O 0 0 0 0 0 0 0.0386 10.4586 0.3131 N 0 0 0 0 0 0 -0.4135 11.7782 0.4296 N 0 0 0 0 0 0 -0.7492 12.2682 1.6275 C 0 0 0 0 0 0 -0.6651 11.5842 2.6474 O 0 0 0 0 0 0 -1.2464 13.7184 1.7198 C 0 0 0 0 0 0 -1.3483 14.4116 0.3659 C 0 0 0 0 0 0 -0.2485 15.1331 -0.1471 C 0 0 0 0 0 0 -0.3378 15.7582 -1.4057 C 0 0 0 0 0 0 -1.5266 15.6686 -2.1548 C 0 0 0 0 0 0 -2.6281 14.9556 -1.6439 C 0 0 0 0 0 0 -2.5407 14.3297 -0.3856 C 0 0 0 0 0 0 0.1176 -4.4295 -0.0866 H 0 0 0 0 0 0 -0.6023 -4.0265 1.4776 H 0 0 0 0 0 0 -1.5859 -3.9660 0.0153 H 0 0 0 0 0 0 -1.3500 -2.0820 -1.6053 H 0 0 0 0 0 0 -0.7074 0.2720 -1.9441 H 0 0 0 0 0 0 1.7039 0.1154 1.6469 H 0 0 0 0 0 0 1.0558 -2.2291 1.9757 H 0 0 0 0 0 0 0.5930 2.0780 -1.2725 H 0 0 0 0 0 0 1.6864 2.3626 1.4188 H 0 0 0 0 0 0 2.8402 2.1344 0.1190 H 0 0 0 0 0 0 -1.0772 3.2803 1.0800 H 0 0 0 0 0 0 -2.2593 2.9096 3.2292 H 0 0 0 0 0 0 -1.4746 4.0477 5.3004 H 0 0 0 0 0 0 0.5012 5.5595 5.2165 H 0 0 0 0 0 0 1.6926 5.9351 3.0720 H 0 0 0 0 0 0 1.9444 8.5334 -1.1047 H 0 0 0 0 0 0 0.4236 8.0524 -1.8341 H 0 0 0 0 0 0 0.0390 9.9704 1.2014 H 0 0 0 0 0 0 -0.4498 12.2563 -0.4646 H 0 0 0 0 0 0 -2.2213 13.7222 2.2080 H 0 0 0 0 0 0 -0.5722 14.2769 2.3696 H 0 0 0 0 0 0 0.6701 15.2062 0.4181 H 0 0 0 0 0 0 0.5068 16.3062 -1.7982 H 0 0 0 0 0 0 -1.5938 16.1472 -3.1213 H 0 0 0 0 0 0 -3.5403 14.8878 -2.2191 H 0 0 0 0 0 0 -3.3913 13.7824 -0.0043 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 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 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 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 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 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 25 1 0 0 0 25 26 1 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 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00906749 > -10.8517 > 0.000106656 > 1 $$$$ ZINC00907508 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.0750 -0.3703 -11.1828 C 0 0 0 0 0 0 -3.8310 0.0565 -10.4114 C 0 0 0 0 0 0 -2.8068 0.3189 -11.0401 O 0 0 0 0 0 0 -3.9253 0.1337 -8.9250 C 0 0 0 0 0 0 -2.7946 0.5385 -8.1816 C 0 0 0 0 0 0 -2.8501 0.6229 -6.7770 C 0 0 0 0 0 0 -4.0381 0.3094 -6.0851 C 0 0 0 0 0 0 -5.1706 -0.1060 -6.8251 C 0 0 0 0 0 0 -5.1144 -0.1899 -8.2303 C 0 0 0 0 0 0 -4.0068 0.4099 -4.6677 N 0 0 0 0 0 0 -5.0088 0.3949 -3.7708 C 0 0 0 0 0 0 -6.1986 0.2844 -4.0547 O 0 0 0 0 0 0 -4.6098 0.5329 -2.3010 C 0 0 0 0 0 0 -2.8446 0.9123 -2.0196 S 0 0 0 0 0 0 -2.8597 1.0085 -0.2577 C 0 0 0 0 0 0 -3.9130 0.7434 0.5240 N 0 0 0 0 0 0 -3.4840 0.9311 1.8335 N 0 0 0 0 0 0 -2.2003 1.2979 1.7506 C 0 0 0 0 0 0 -1.7871 1.3467 0.4730 N 0 0 0 0 0 0 -0.5008 1.6877 0.0027 C 0 0 0 0 0 0 -0.2964 2.9118 -0.6688 C 0 0 0 0 0 0 0.9919 3.2639 -1.1152 C 0 0 0 0 0 0 2.0768 2.3936 -0.8935 C 0 0 0 0 0 0 1.8736 1.1686 -0.2285 C 0 0 0 0 0 0 0.5861 0.8140 0.2191 C 0 0 0 0 0 0 -1.3265 1.6044 2.9284 C 0 0 0 0 0 0 -0.7910 2.9075 2.7360 O 0 0 0 0 0 0 0.2052 3.3369 3.5887 C 0 0 0 0 0 0 0.5407 2.6656 4.7922 C 0 0 0 0 0 0 1.5735 3.1465 5.6187 C 0 0 0 0 0 0 2.2861 4.3040 5.2594 C 0 0 0 0 0 0 1.9628 4.9886 4.0721 C 0 0 0 0 0 0 0.9200 4.5088 3.2379 C 0 0 0 0 0 0 0.6084 5.2134 2.0532 C 0 0 0 0 0 0 1.3246 6.3733 1.7001 C 0 0 0 0 0 0 2.3595 6.8421 2.5306 C 0 0 0 0 0 0 2.6775 6.1513 3.7154 C 0 0 0 0 0 0 -5.8954 0.3209 -10.9921 H 0 0 0 0 0 0 -4.8694 -0.3728 -12.2530 H 0 0 0 0 0 0 -5.3777 -1.3747 -10.8886 H 0 0 0 0 0 0 -1.8736 0.7881 -8.6906 H 0 0 0 0 0 0 -1.9679 0.9366 -6.2378 H 0 0 0 0 0 0 -6.0967 -0.3727 -6.3388 H 0 0 0 0 0 0 -6.0020 -0.5088 -8.7559 H 0 0 0 0 0 0 -3.0993 0.5584 -4.2498 H 0 0 0 0 0 0 -4.8646 -0.3968 -1.7912 H 0 0 0 0 0 0 -5.2200 1.3188 -1.8541 H 0 0 0 0 0 0 -1.1239 3.5869 -0.8338 H 0 0 0 0 0 0 1.1493 4.2049 -1.6222 H 0 0 0 0 0 0 3.0661 2.6671 -1.2324 H 0 0 0 0 0 0 2.7072 0.5021 -0.0598 H 0 0 0 0 0 0 0.4385 -0.1272 0.7285 H 0 0 0 0 0 0 -1.9230 1.5641 3.8409 H 0 0 0 0 0 0 -0.5399 0.8511 2.9892 H 0 0 0 0 0 0 0.0163 1.7788 5.1123 H 0 0 0 0 0 0 1.8189 2.6267 6.5333 H 0 0 0 0 0 0 3.0774 4.6651 5.9004 H 0 0 0 0 0 0 -0.1847 4.8686 1.4072 H 0 0 0 0 0 0 1.0773 6.9037 0.7921 H 0 0 0 0 0 0 2.9081 7.7328 2.2606 H 0 0 0 0 0 0 3.4718 6.5192 4.3483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00907508 > 26.911 > 8.58009e-05 > 1 $$$$ ZINC00907516 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.4986 -0.5716 -10.3128 C 0 0 0 0 0 0 -2.2490 0.0741 -8.9541 C 0 0 0 0 0 0 -1.2108 0.7116 -8.7890 O 0 0 0 0 0 0 -3.2871 -0.1062 -7.8993 C 0 0 0 0 0 0 -4.4046 -0.9535 -8.0888 C 0 0 0 0 0 0 -5.3551 -1.1159 -7.0634 C 0 0 0 0 0 0 -5.2023 -0.4326 -5.8434 C 0 0 0 0 0 0 -4.1040 0.4275 -5.6404 C 0 0 0 0 0 0 -3.1433 0.5759 -6.6692 C 0 0 0 0 0 0 -4.0039 1.0696 -4.3779 N 0 0 0 0 0 0 -3.3458 2.1917 -4.0394 C 0 0 0 0 0 0 -2.7063 2.8875 -4.8233 O 0 0 0 0 0 0 -3.4389 2.6266 -2.5778 C 0 0 0 0 0 0 -4.1241 1.3744 -1.4460 S 0 0 0 0 0 0 -3.8579 2.2900 0.0278 C 0 0 0 0 0 0 -4.7570 3.1089 0.5801 N 0 0 0 0 0 0 -4.1424 3.6505 1.7063 N 0 0 0 0 0 0 -2.9154 3.1178 1.7482 C 0 0 0 0 0 0 -2.7147 2.2709 0.7262 N 0 0 0 0 0 0 -1.5509 1.5247 0.4458 C 0 0 0 0 0 0 -0.4086 2.1654 -0.0781 C 0 0 0 0 0 0 0.7543 1.4205 -0.3510 C 0 0 0 0 0 0 0.7761 0.0336 -0.1061 C 0 0 0 0 0 0 -0.3651 -0.6087 0.4132 C 0 0 0 0 0 0 -1.5285 0.1354 0.6905 C 0 0 0 0 0 0 -1.8866 3.4140 2.7936 C 0 0 0 0 0 0 -0.9135 4.2526 2.1852 O 0 0 0 0 0 0 0.2440 4.5334 2.8817 C 0 0 0 0 0 0 0.4537 4.1518 4.2315 C 0 0 0 0 0 0 1.6650 4.4518 4.8824 C 0 0 0 0 0 0 2.6846 5.1370 4.1988 C 0 0 0 0 0 0 2.4919 5.5320 2.8610 C 0 0 0 0 0 0 1.2701 5.2360 2.2026 C 0 0 0 0 0 0 1.0932 5.6506 0.8628 C 0 0 0 0 0 0 2.1174 6.3404 0.1857 C 0 0 0 0 0 0 3.3288 6.6250 0.8428 C 0 0 0 0 0 0 3.5152 6.2229 2.1789 C 0 0 0 0 0 0 -3.4491 -0.2342 -10.7248 H 0 0 0 0 0 0 -1.7060 -0.2958 -11.0082 H 0 0 0 0 0 0 -2.5123 -1.6569 -10.2202 H 0 0 0 0 0 0 -4.5478 -1.4950 -9.0122 H 0 0 0 0 0 0 -6.2040 -1.7676 -7.2121 H 0 0 0 0 0 0 -5.9423 -0.5694 -5.0681 H 0 0 0 0 0 0 -2.2793 1.2100 -6.5263 H 0 0 0 0 0 0 -4.5312 0.6609 -3.6198 H 0 0 0 0 0 0 -4.0483 3.5292 -2.5198 H 0 0 0 0 0 0 -2.4382 2.8997 -2.2421 H 0 0 0 0 0 0 -0.4176 3.2287 -0.2683 H 0 0 0 0 0 0 1.6297 1.9147 -0.7482 H 0 0 0 0 0 0 1.6690 -0.5374 -0.3183 H 0 0 0 0 0 0 -0.3478 -1.6732 0.5979 H 0 0 0 0 0 0 -2.4015 -0.3635 1.0867 H 0 0 0 0 0 0 -2.3594 3.9175 3.6381 H 0 0 0 0 0 0 -1.4520 2.4756 3.1414 H 0 0 0 0 0 0 -0.3006 3.6281 4.7979 H 0 0 0 0 0 0 1.8129 4.1552 5.9106 H 0 0 0 0 0 0 3.6115 5.3615 4.7067 H 0 0 0 0 0 0 0.1669 5.4499 0.3457 H 0 0 0 0 0 0 1.9709 6.6541 -0.8378 H 0 0 0 0 0 0 4.1138 7.1555 0.3234 H 0 0 0 0 0 0 4.4467 6.4492 2.6770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00907516 > 25.6097 > 0.00013113 > 1 $$$$ ZINC00915400 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.4509 4.8980 1.6965 C 0 0 0 0 0 0 1.8558 3.4359 1.5012 C 0 0 0 0 0 0 1.1361 2.9179 0.3922 O 0 0 0 0 0 0 1.3390 1.6025 0.0364 C 0 0 0 0 0 0 0.6002 1.1174 -1.0594 C 0 0 0 0 0 0 0.7397 -0.2134 -1.4971 C 0 0 0 0 0 0 1.6283 -1.0923 -0.8342 C 0 0 0 0 0 0 2.3761 -0.6072 0.2586 C 0 0 0 0 0 0 2.2340 0.7245 0.6944 C 0 0 0 0 0 0 1.8422 -2.4451 -1.2148 N 0 0 0 0 0 0 1.1466 -3.2356 -2.0516 C 0 0 0 0 0 0 0.1375 -2.8915 -2.6607 O 0 0 0 0 0 0 1.6643 -4.6636 -2.2294 C 0 0 0 0 0 0 3.1612 -5.0645 -1.2603 S 0 0 0 0 0 0 3.3668 -6.7459 -1.7533 C 0 0 0 0 0 0 2.5910 -7.4030 -2.6235 N 0 0 0 0 0 0 3.1097 -8.6909 -2.7131 N 0 0 0 0 0 0 4.1634 -8.7196 -1.8900 C 0 0 0 0 0 0 4.3480 -7.5331 -1.2904 N 0 0 0 0 0 0 5.3627 -7.1886 -0.3741 C 0 0 0 0 0 0 6.4912 -6.4646 -0.8131 C 0 0 0 0 0 0 7.5095 -6.1287 0.1003 C 0 0 0 0 0 0 7.4020 -6.5165 1.4504 C 0 0 0 0 0 0 6.2751 -7.2389 1.8892 C 0 0 0 0 0 0 5.2544 -7.5738 0.9786 C 0 0 0 0 0 0 5.0416 -9.9106 -1.6653 C 0 0 0 0 0 0 4.8178 -10.3482 -0.3307 O 0 0 0 0 0 0 5.5895 -11.3786 0.1551 C 0 0 0 0 0 0 6.5235 -12.1123 -0.6188 C 0 0 0 0 0 0 7.2736 -13.1512 -0.0318 C 0 0 0 0 0 0 7.1007 -13.4711 1.3298 C 0 0 0 0 0 0 6.1711 -12.7474 2.1025 C 0 0 0 0 0 0 5.4219 -11.7095 1.5147 C 0 0 0 0 0 0 7.8772 -14.5426 1.9339 C 0 0 0 0 0 0 8.4951 -15.3942 2.4140 N 0 0 0 0 0 0 1.6804 5.4875 0.8086 H 0 0 0 0 0 0 0.3810 4.9834 1.8875 H 0 0 0 0 0 0 1.9795 5.3412 2.5404 H 0 0 0 0 0 0 1.6256 2.8679 2.4039 H 0 0 0 0 0 0 2.9301 3.3739 1.3207 H 0 0 0 0 0 0 -0.0834 1.7770 -1.5733 H 0 0 0 0 0 0 0.1560 -0.5296 -2.3479 H 0 0 0 0 0 0 3.0660 -1.2550 0.7792 H 0 0 0 0 0 0 2.8246 1.0480 1.5372 H 0 0 0 0 0 0 2.6182 -2.9173 -0.7737 H 0 0 0 0 0 0 0.8639 -5.3515 -1.9541 H 0 0 0 0 0 0 1.8691 -4.8215 -3.2889 H 0 0 0 0 0 0 6.5781 -6.1631 -1.8473 H 0 0 0 0 0 0 8.3735 -5.5727 -0.2345 H 0 0 0 0 0 0 8.1845 -6.2590 2.1504 H 0 0 0 0 0 0 6.1934 -7.5371 2.9246 H 0 0 0 0 0 0 4.3934 -8.1323 1.3179 H 0 0 0 0 0 0 4.7810 -10.6926 -2.3802 H 0 0 0 0 0 0 6.0818 -9.6217 -1.8230 H 0 0 0 0 0 0 6.6834 -11.9035 -1.6656 H 0 0 0 0 0 0 7.9829 -13.7045 -0.6315 H 0 0 0 0 0 0 6.0289 -12.9862 3.1472 H 0 0 0 0 0 0 4.7100 -11.1592 2.1128 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 3 0 0 0 M END > ZINC00915400 > 17.7244 > 5.16075e-05 > 1 $$$$ ZINC00916152 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.8507 0.7526 -2.5209 C 0 0 0 0 0 0 -7.2806 1.9369 -1.6444 C 0 0 0 0 0 0 -7.0250 1.6995 -0.2286 N 0 0 0 0 0 0 -7.8678 1.2790 0.7406 C 0 0 0 0 0 0 -7.2995 1.1875 1.9449 N 0 0 0 0 0 0 -5.9909 1.5688 1.7612 N 0 0 0 0 0 0 -5.8776 1.8576 0.4626 C 0 0 0 0 0 0 -4.3901 2.4106 -0.3096 S 0 0 0 0 0 0 -3.2350 2.1850 1.0895 C 0 0 0 0 0 0 -1.7765 2.5220 0.7780 C 0 0 0 0 0 0 -0.9111 2.2359 1.6008 O 0 0 0 0 0 0 -1.5351 3.1104 -0.4065 N 0 0 0 0 0 0 -0.3049 3.5363 -0.9743 C 0 0 0 0 0 0 -0.2629 3.6997 -2.3742 C 0 0 0 0 0 0 0.9162 4.1358 -3.0052 C 0 0 0 0 0 0 2.0619 4.4228 -2.2400 C 0 0 0 0 0 0 2.0361 4.2809 -0.8319 C 0 0 0 0 0 0 0.8462 3.8396 -0.2085 C 0 0 0 0 0 0 3.2277 4.5884 0.0109 C 0 0 0 0 0 0 3.2325 4.5213 1.2409 O 0 0 0 0 0 0 4.3044 4.9526 -0.7138 O 0 0 0 0 0 0 5.5142 5.2715 -0.0488 C 0 0 0 0 0 0 6.5753 5.6476 -1.0866 C 0 0 0 0 0 0 -9.3089 0.9604 0.4885 C 0 0 0 0 0 0 -9.3458 -0.1619 -0.3832 O 0 0 0 0 0 0 -10.5746 -0.6448 -0.7862 C 0 0 0 0 0 0 -11.8043 -0.0152 -0.4638 C 0 0 0 0 0 0 -13.0250 -0.5459 -0.9212 C 0 0 0 0 0 0 -13.0397 -1.7114 -1.7068 C 0 0 0 0 0 0 -11.8303 -2.3547 -2.0326 C 0 0 0 0 0 0 -10.5974 -1.8254 -1.5701 C 0 0 0 0 0 0 -9.3965 -2.4949 -1.8981 C 0 0 0 0 0 0 -9.4199 -3.6657 -2.6805 C 0 0 0 0 0 0 -10.6455 -4.1807 -3.1417 C 0 0 0 0 0 0 -11.8491 -3.5271 -2.8169 C 0 0 0 0 0 0 -5.7843 0.5479 -2.4216 H 0 0 0 0 0 0 -7.3908 -0.1548 -2.2533 H 0 0 0 0 0 0 -7.0516 0.9555 -3.5731 H 0 0 0 0 0 0 -8.3406 2.1422 -1.7915 H 0 0 0 0 0 0 -6.7518 2.8411 -1.9478 H 0 0 0 0 0 0 -3.2797 1.1485 1.4264 H 0 0 0 0 0 0 -3.5550 2.8062 1.9267 H 0 0 0 0 0 0 -2.3553 3.1978 -0.9884 H 0 0 0 0 0 0 -1.1323 3.4836 -2.9779 H 0 0 0 0 0 0 0.9427 4.2509 -4.0791 H 0 0 0 0 0 0 2.9560 4.7572 -2.7468 H 0 0 0 0 0 0 0.8310 3.7449 0.8681 H 0 0 0 0 0 0 5.3504 6.1012 0.6405 H 0 0 0 0 0 0 5.8496 4.4164 0.5401 H 0 0 0 0 0 0 6.7607 4.8218 -1.7739 H 0 0 0 0 0 0 6.2607 6.5107 -1.6735 H 0 0 0 0 0 0 7.5190 5.8980 -0.6021 H 0 0 0 0 0 0 -9.8024 0.7306 1.4344 H 0 0 0 0 0 0 -9.7916 1.8328 0.0467 H 0 0 0 0 0 0 -11.8464 0.8814 0.1344 H 0 0 0 0 0 0 -13.9545 -0.0564 -0.6691 H 0 0 0 0 0 0 -13.9819 -2.1105 -2.0539 H 0 0 0 0 0 0 -8.4475 -2.1208 -1.5443 H 0 0 0 0 0 0 -8.4957 -4.1701 -2.9232 H 0 0 0 0 0 0 -10.6631 -5.0797 -3.7406 H 0 0 0 0 0 0 -12.7860 -3.9319 -3.1709 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 39 1 0 0 0 2 40 1 0 0 0 3 7 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 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 41 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 12 43 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 17 19 1 0 0 0 18 47 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 48 1 0 0 0 22 49 1 0 0 0 23 50 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00916152 > 9.36695 > 0.000131472 > 1 $$$$ ZINC00916214 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5779 4.4891 12.9672 C 0 0 0 0 0 0 2.4352 4.2546 11.4624 C 0 0 0 0 0 0 3.5755 3.5383 11.0123 O 0 0 0 0 0 0 3.6641 3.2216 9.6744 C 0 0 0 0 0 0 4.8129 2.5213 9.2598 C 0 0 0 0 0 0 4.9924 2.1540 7.9127 C 0 0 0 0 0 0 4.0159 2.4903 6.9460 C 0 0 0 0 0 0 2.8596 3.1837 7.3594 C 0 0 0 0 0 0 2.6830 3.5502 8.7077 C 0 0 0 0 0 0 4.1085 2.1465 5.5698 N 0 0 0 0 0 0 5.1604 1.7174 4.8502 C 0 0 0 0 0 0 6.2909 1.5489 5.2991 O 0 0 0 0 0 0 4.9043 1.4339 3.3695 C 0 0 0 0 0 0 3.2538 1.9378 2.7642 S 0 0 0 0 0 0 3.4068 1.4458 1.0750 C 0 0 0 0 0 0 4.4757 0.8230 0.5728 N 0 0 0 0 0 0 4.1933 0.6088 -0.7553 N 0 0 0 0 0 0 2.9748 1.1198 -0.9454 C 0 0 0 0 0 0 2.4308 1.6581 0.1689 N 0 0 0 0 0 0 1.1355 2.3061 0.3412 C 0 0 0 0 0 0 -0.0131 1.3365 0.1220 C 0 0 0 0 0 0 -0.9514 1.5690 -0.9062 C 0 0 0 0 0 0 -2.0058 0.6607 -1.1203 C 0 0 0 0 0 0 -2.1299 -0.4800 -0.3041 C 0 0 0 0 0 0 -1.1994 -0.7121 0.7271 C 0 0 0 0 0 0 -0.1433 0.1947 0.9410 C 0 0 0 0 0 0 2.2687 1.0807 -2.2662 C 0 0 0 0 0 0 1.9330 2.4198 -2.6114 O 0 0 0 0 0 0 1.1505 2.6262 -3.7250 C 0 0 0 0 0 0 0.7119 1.5978 -4.5969 C 0 0 0 0 0 0 -0.0990 1.9041 -5.7074 C 0 0 0 0 0 0 -0.4788 3.2353 -5.9611 C 0 0 0 0 0 0 -0.0445 4.2620 -5.1027 C 0 0 0 0 0 0 0.7658 3.9554 -3.9927 C 0 0 0 0 0 0 2.6462 3.5427 13.5040 H 0 0 0 0 0 0 3.4772 5.0645 13.1879 H 0 0 0 0 0 0 1.7225 5.0381 13.3607 H 0 0 0 0 0 0 2.3598 5.2136 10.9473 H 0 0 0 0 0 0 1.5254 3.6857 11.2646 H 0 0 0 0 0 0 5.5675 2.2603 9.9871 H 0 0 0 0 0 0 5.8866 1.6090 7.6514 H 0 0 0 0 0 0 2.0951 3.4473 6.6435 H 0 0 0 0 0 0 1.7841 4.0834 8.9747 H 0 0 0 0 0 0 3.2735 2.2779 5.0181 H 0 0 0 0 0 0 5.0393 0.3646 3.2030 H 0 0 0 0 0 0 5.6711 1.9463 2.7871 H 0 0 0 0 0 0 1.0709 3.1488 -0.3474 H 0 0 0 0 0 0 1.0517 2.7278 1.3418 H 0 0 0 0 0 0 -0.8636 2.4390 -1.5420 H 0 0 0 0 0 0 -2.7198 0.8400 -1.9114 H 0 0 0 0 0 0 -2.9399 -1.1763 -0.4679 H 0 0 0 0 0 0 -1.2956 -1.5869 1.3542 H 0 0 0 0 0 0 0.5680 0.0075 1.7330 H 0 0 0 0 0 0 2.9283 0.6468 -3.0194 H 0 0 0 0 0 0 1.3861 0.4470 -2.1746 H 0 0 0 0 0 0 0.9825 0.5647 -4.4408 H 0 0 0 0 0 0 -0.4289 1.1151 -6.3677 H 0 0 0 0 0 0 -1.0995 3.4687 -6.8145 H 0 0 0 0 0 0 -0.3307 5.2858 -5.2957 H 0 0 0 0 0 0 1.0970 4.7487 -3.3385 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 18 27 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 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 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC00916214 > -3.2379 > 5.22971e-05 > 1 $$$$ ZINC00916270 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.2580 20.7487 -3.7167 C 0 0 0 0 0 0 0.3468 19.2729 -3.3246 C 0 0 0 0 0 0 -0.3776 19.0875 -2.1175 O 0 0 0 0 0 0 -0.4274 17.8238 -1.5709 C 0 0 0 0 0 0 -1.1466 17.6769 -0.3696 C 0 0 0 0 0 0 -1.2534 16.4241 0.2637 C 0 0 0 0 0 0 -0.6300 15.2856 -0.2987 C 0 0 0 0 0 0 0.0833 15.4273 -1.5070 C 0 0 0 0 0 0 0.1887 16.6819 -2.1381 C 0 0 0 0 0 0 -0.6995 13.9824 0.2642 N 0 0 0 0 0 0 -1.0765 13.5864 1.4929 C 0 0 0 0 0 0 -1.4399 14.3426 2.3896 O 0 0 0 0 0 0 -1.0363 12.0825 1.7645 C 0 0 0 0 0 0 -0.0882 11.1120 0.5394 S 0 0 0 0 0 0 -0.3316 9.4948 1.2053 C 0 0 0 0 0 0 -1.0524 9.2357 2.2987 N 0 0 0 0 0 0 -0.9944 7.8726 2.4686 N 0 0 0 0 0 0 -0.2438 7.4213 1.4609 C 0 0 0 0 0 0 0.2091 8.3955 0.6418 N 0 0 0 0 0 0 1.0654 8.2912 -0.5346 C 0 0 0 0 0 0 0.3126 7.8806 -1.7923 C 0 0 0 0 0 0 0.8570 6.8910 -2.6392 C 0 0 0 0 0 0 0.1780 6.5045 -3.8109 C 0 0 0 0 0 0 -1.0506 7.1053 -4.1440 C 0 0 0 0 0 0 -1.5973 8.0957 -3.3061 C 0 0 0 0 0 0 -0.9171 8.4851 -2.1361 C 0 0 0 0 0 0 0.0779 5.9722 1.2645 C 0 0 0 0 0 0 -0.5831 5.5579 0.0793 O 0 0 0 0 0 0 -0.3623 4.2797 -0.3794 C 0 0 0 0 0 0 0.3848 3.2964 0.3158 C 0 0 0 0 0 0 0.5627 2.0151 -0.2419 C 0 0 0 0 0 0 0.0011 1.7020 -1.4940 C 0 0 0 0 0 0 -0.7447 2.6723 -2.1917 C 0 0 0 0 0 0 -0.9262 3.9510 -1.6276 C 0 0 0 0 0 0 -1.3552 2.3442 -3.5385 C 0 0 0 0 0 0 -0.7789 21.0499 -3.8668 H 0 0 0 0 0 0 0.6818 21.3843 -2.9389 H 0 0 0 0 0 0 0.8015 20.9414 -4.6416 H 0 0 0 0 0 0 1.3923 18.9918 -3.1885 H 0 0 0 0 0 0 -0.0743 18.6561 -4.1201 H 0 0 0 0 0 0 -1.6254 18.5383 0.0720 H 0 0 0 0 0 0 -1.8256 16.3652 1.1770 H 0 0 0 0 0 0 0.5631 14.5733 -1.9619 H 0 0 0 0 0 0 0.7484 16.7412 -3.0584 H 0 0 0 0 0 0 -0.3725 13.2254 -0.3179 H 0 0 0 0 0 0 -2.0640 11.7191 1.7980 H 0 0 0 0 0 0 -0.6091 11.9231 2.7555 H 0 0 0 0 0 0 1.5615 9.2446 -0.7147 H 0 0 0 0 0 0 1.8592 7.5753 -0.3216 H 0 0 0 0 0 0 1.7947 6.4146 -2.3927 H 0 0 0 0 0 0 0.5973 5.7409 -4.4499 H 0 0 0 0 0 0 -1.5739 6.8064 -5.0407 H 0 0 0 0 0 0 -2.5406 8.5572 -3.5603 H 0 0 0 0 0 0 -1.3517 9.2470 -1.5062 H 0 0 0 0 0 0 -0.2781 5.4018 2.1238 H 0 0 0 0 0 0 1.1587 5.8485 1.1873 H 0 0 0 0 0 0 0.8272 3.4946 1.2796 H 0 0 0 0 0 0 1.1305 1.2683 0.2937 H 0 0 0 0 0 0 0.1422 0.7158 -1.9130 H 0 0 0 0 0 0 -1.4978 4.7009 -2.1562 H 0 0 0 0 0 0 -2.3621 1.9472 -3.4076 H 0 0 0 0 0 0 -1.4160 3.2353 -4.1642 H 0 0 0 0 0 0 -0.7579 1.6014 -4.0678 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 27 1 0 0 0 19 20 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 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00916270 > -1.8404 > 5.64655e-05 > 1 $$$$ ZINC00916307 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0326 -3.0560 -6.1078 C 0 0 0 0 0 0 0.1465 -2.2522 -7.3814 C 0 0 0 0 0 0 -0.2400 -2.8093 -8.6181 C 0 0 0 0 0 0 -0.0792 -2.0750 -9.8069 C 0 0 0 0 0 0 0.4705 -0.7815 -9.7613 C 0 0 0 0 0 0 0.8567 -0.2208 -8.5290 C 0 0 0 0 0 0 0.6948 -0.9507 -7.3241 C 0 0 0 0 0 0 1.0352 -0.4649 -6.0803 O 0 0 0 0 0 0 1.4755 0.8842 -5.9814 C 0 0 0 0 0 0 1.6077 1.2085 -4.5247 C 0 0 0 0 0 0 2.7371 1.6676 -3.9807 N 0 0 0 0 0 0 2.4506 1.8573 -2.6498 N 0 0 0 0 0 0 1.1740 1.4969 -2.4988 C 0 0 0 0 0 0 0.5912 1.0827 -3.6423 N 0 0 0 0 0 0 -0.7706 0.6104 -3.8657 C 0 0 0 0 0 0 -1.5416 1.5281 -4.7986 C 0 0 0 0 0 0 -1.7512 2.8796 -4.4507 C 0 0 0 0 0 0 -2.4525 3.7336 -5.3238 C 0 0 0 0 0 0 -2.9480 3.2399 -6.5460 C 0 0 0 0 0 0 -2.7446 1.8907 -6.8942 C 0 0 0 0 0 0 -2.0456 1.0354 -6.0212 C 0 0 0 0 0 0 0.3047 1.5650 -0.9632 S 0 0 0 0 0 0 1.6897 2.0238 0.1390 C 0 0 0 0 0 0 1.3160 2.1569 1.6156 C 0 0 0 0 0 0 2.2129 2.2320 2.4508 O 0 0 0 0 0 0 0.0021 2.1773 1.9019 N 0 0 0 0 0 0 -0.6600 2.2919 3.1542 C 0 0 0 0 0 0 -2.0284 1.9528 3.1934 C 0 0 0 0 0 0 -2.7610 2.0534 4.3926 C 0 0 0 0 0 0 -2.1370 2.5044 5.5795 C 0 0 0 0 0 0 -0.7692 2.8543 5.5353 C 0 0 0 0 0 0 -0.0359 2.7532 4.3371 C 0 0 0 0 0 0 -2.8783 2.6254 6.8684 C 0 0 0 0 0 0 -2.3684 3.0333 7.9103 O 0 0 0 0 0 0 -4.3476 2.2178 6.8845 C 0 0 0 0 0 0 -0.8177 -2.6161 -5.4933 H 0 0 0 0 0 0 -0.3040 -4.0899 -6.3216 H 0 0 0 0 0 0 0.8925 -3.0640 -5.5305 H 0 0 0 0 0 0 -0.6605 -3.8037 -8.6617 H 0 0 0 0 0 0 -0.3745 -2.5054 -10.7532 H 0 0 0 0 0 0 0.5981 -0.2177 -10.6740 H 0 0 0 0 0 0 1.2768 0.7730 -8.5406 H 0 0 0 0 0 0 0.7689 1.5804 -6.4344 H 0 0 0 0 0 0 2.4430 1.0063 -6.4707 H 0 0 0 0 0 0 -0.7277 -0.4030 -4.2642 H 0 0 0 0 0 0 -1.3085 0.5404 -2.9213 H 0 0 0 0 0 0 -1.3714 3.2674 -3.5161 H 0 0 0 0 0 0 -2.6095 4.7688 -5.0565 H 0 0 0 0 0 0 -3.4852 3.8958 -7.2159 H 0 0 0 0 0 0 -3.1241 1.5107 -7.8320 H 0 0 0 0 0 0 -1.8908 0.0028 -6.3021 H 0 0 0 0 0 0 2.4786 1.2754 0.0523 H 0 0 0 0 0 0 2.1141 2.9735 -0.1883 H 0 0 0 0 0 0 -0.5864 2.0387 1.0938 H 0 0 0 0 0 0 -2.5300 1.6054 2.3018 H 0 0 0 0 0 0 -3.8052 1.7790 4.3796 H 0 0 0 0 0 0 -0.2702 3.2069 6.4278 H 0 0 0 0 0 0 1.0042 3.0430 4.3524 H 0 0 0 0 0 0 -4.9215 2.8402 6.1989 H 0 0 0 0 0 0 -4.4547 1.1728 6.5960 H 0 0 0 0 0 0 -4.7584 2.3413 7.8864 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 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 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00916307 > 0.476408 > 9.21073e-05 > 1 $$$$ ZINC00916320 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.9193 -2.6316 -6.3643 C 0 0 0 0 0 0 1.1208 -1.7694 -7.5957 C 0 0 0 0 0 0 0.9979 -2.3443 -8.8777 C 0 0 0 0 0 0 1.1825 -1.5562 -10.0280 C 0 0 0 0 0 0 1.4921 -0.1906 -9.8982 C 0 0 0 0 0 0 1.6147 0.3878 -8.6205 C 0 0 0 0 0 0 1.4263 -0.3966 -7.4544 C 0 0 0 0 0 0 1.5155 0.1000 -6.1720 O 0 0 0 0 0 0 1.7016 1.5003 -6.0033 C 0 0 0 0 0 0 1.5880 1.7960 -4.5390 C 0 0 0 0 0 0 2.5426 2.4215 -3.8466 N 0 0 0 0 0 0 2.0593 2.5179 -2.5634 N 0 0 0 0 0 0 0.8548 1.9426 -2.5855 C 0 0 0 0 0 0 0.5033 1.4726 -3.7997 N 0 0 0 0 0 0 -0.7173 0.7847 -4.2052 C 0 0 0 0 0 0 -1.5073 1.5877 -5.2240 C 0 0 0 0 0 0 -1.9883 2.8730 -4.8954 C 0 0 0 0 0 0 -2.7070 3.6233 -5.8461 C 0 0 0 0 0 0 -2.9490 3.0912 -7.1273 C 0 0 0 0 0 0 -2.4744 1.8071 -7.4572 C 0 0 0 0 0 0 -1.7577 1.0553 -6.5067 C 0 0 0 0 0 0 -0.2034 1.8142 -1.1778 S 0 0 0 0 0 0 0.9303 2.4600 0.1030 C 0 0 0 0 0 0 0.3512 2.4767 1.5177 C 0 0 0 0 0 0 1.1107 2.6226 2.4714 O 0 0 0 0 0 0 -0.9792 2.3158 1.6244 N 0 0 0 0 0 0 -1.7935 2.2911 2.7872 C 0 0 0 0 0 0 -3.0332 1.6260 2.6961 C 0 0 0 0 0 0 -3.8989 1.5798 3.8039 C 0 0 0 0 0 0 -3.5373 2.2078 5.0106 C 0 0 0 0 0 0 -2.3040 2.8935 5.1176 C 0 0 0 0 0 0 -1.4415 2.9339 3.9979 C 0 0 0 0 0 0 -1.8966 3.5881 6.3723 C 0 0 0 0 0 0 -0.8877 4.2834 6.4716 O 0 0 0 0 0 0 -2.7878 3.4194 7.5981 C 0 0 0 0 0 0 -0.0020 -2.3498 -5.8551 H 0 0 0 0 0 0 0.8585 -3.6892 -6.6215 H 0 0 0 0 0 0 1.7500 -2.5019 -5.6698 H 0 0 0 0 0 0 0.7630 -3.3934 -8.9856 H 0 0 0 0 0 0 1.0896 -2.0000 -11.0089 H 0 0 0 0 0 0 1.6379 0.4152 -10.7808 H 0 0 0 0 0 0 1.8564 1.4381 -8.5672 H 0 0 0 0 0 0 0.9504 2.0813 -6.5393 H 0 0 0 0 0 0 2.6887 1.7992 -6.3595 H 0 0 0 0 0 0 -0.4505 -0.1941 -4.6031 H 0 0 0 0 0 0 -1.3524 0.5958 -3.3408 H 0 0 0 0 0 0 -1.8042 3.2900 -3.9153 H 0 0 0 0 0 0 -3.0721 4.6083 -5.5930 H 0 0 0 0 0 0 -3.4997 3.6676 -7.8568 H 0 0 0 0 0 0 -2.6592 1.3978 -8.4401 H 0 0 0 0 0 0 -1.3935 0.0728 -6.7735 H 0 0 0 0 0 0 1.8396 1.8575 0.1124 H 0 0 0 0 0 0 1.2252 3.4782 -0.1529 H 0 0 0 0 0 0 -1.4362 2.1160 0.7471 H 0 0 0 0 0 0 -3.3275 1.1379 1.7784 H 0 0 0 0 0 0 -4.8440 1.0618 3.7270 H 0 0 0 0 0 0 -4.2252 2.1581 5.8418 H 0 0 0 0 0 0 -0.5070 3.4717 4.0817 H 0 0 0 0 0 0 -2.9141 2.3632 7.8335 H 0 0 0 0 0 0 -2.3350 3.9109 8.4590 H 0 0 0 0 0 0 -3.7649 3.8675 7.4212 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 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 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00916320 > -2.88885 > 0.000119002 > 1 $$$$ ZINC00916411 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.2479 3.7578 -8.5897 C 0 0 0 0 0 0 -1.0964 3.3863 -7.3690 C 0 0 0 0 0 0 -0.2424 3.1238 -6.1439 C 0 0 0 0 0 0 0.0820 4.1772 -5.2665 C 0 0 0 0 0 0 0.8797 3.9314 -4.1329 C 0 0 0 0 0 0 1.3641 2.6374 -3.8575 C 0 0 0 0 0 0 1.0407 1.5825 -4.7472 C 0 0 0 0 0 0 0.2424 1.8272 -5.8814 C 0 0 0 0 0 0 2.1245 2.4888 -2.7196 O 0 0 0 0 0 0 2.5465 1.1779 -2.3619 C 0 0 0 0 0 0 3.1912 1.2655 -1.0124 C 0 0 0 0 0 0 4.4357 0.8473 -0.7707 N 0 0 0 0 0 0 4.6441 1.0768 0.5685 N 0 0 0 0 0 0 3.5104 1.6143 1.0251 C 0 0 0 0 0 0 2.5608 1.7560 0.0781 N 0 0 0 0 0 0 1.2136 2.3028 0.1954 C 0 0 0 0 0 0 0.1526 1.2488 -0.0707 C 0 0 0 0 0 0 -0.7558 1.4104 -1.1386 C 0 0 0 0 0 0 -1.7276 0.4246 -1.3960 C 0 0 0 0 0 0 -1.7992 -0.7233 -0.5836 C 0 0 0 0 0 0 -0.8989 -0.8850 0.4871 C 0 0 0 0 0 0 0.0749 0.0994 0.7442 C 0 0 0 0 0 0 3.2486 2.0863 2.7066 S 0 0 0 0 0 0 4.9030 1.6994 3.3833 C 0 0 0 0 0 0 5.0723 1.9921 4.8746 C 0 0 0 0 0 0 6.1901 1.8977 5.3740 O 0 0 0 0 0 0 3.9624 2.3456 5.5468 N 0 0 0 0 0 0 3.7852 2.6756 6.9180 C 0 0 0 0 0 0 2.5677 3.2885 7.2799 C 0 0 0 0 0 0 2.3062 3.6352 8.6197 C 0 0 0 0 0 0 3.2624 3.3672 9.6292 C 0 0 0 0 0 0 4.4727 2.7467 9.2659 C 0 0 0 0 0 0 4.7369 2.3993 7.9274 C 0 0 0 0 0 0 3.0914 3.6706 10.9618 O 0 0 0 0 0 0 1.8852 4.3082 11.3551 C 0 0 0 0 0 0 0.3367 4.6589 -8.4023 H 0 0 0 0 0 0 0.4467 2.9567 -8.8441 H 0 0 0 0 0 0 -0.8768 3.9432 -9.4606 H 0 0 0 0 0 0 -1.6954 2.5012 -7.5875 H 0 0 0 0 0 0 -1.8044 4.1869 -7.1504 H 0 0 0 0 0 0 -0.2761 5.1778 -5.4608 H 0 0 0 0 0 0 1.1240 4.7455 -3.4664 H 0 0 0 0 0 0 1.3925 0.5749 -4.5877 H 0 0 0 0 0 0 0.0066 1.0142 -6.5528 H 0 0 0 0 0 0 3.2681 0.7987 -3.0872 H 0 0 0 0 0 0 1.7119 0.4782 -2.3077 H 0 0 0 0 0 0 1.1136 3.1396 -0.4962 H 0 0 0 0 0 0 1.0562 2.7148 1.1912 H 0 0 0 0 0 0 -0.7074 2.2852 -1.7721 H 0 0 0 0 0 0 -2.4182 0.5499 -2.2177 H 0 0 0 0 0 0 -2.5458 -1.4792 -0.7807 H 0 0 0 0 0 0 -0.9548 -1.7655 1.1112 H 0 0 0 0 0 0 0.7638 -0.0340 1.5663 H 0 0 0 0 0 0 5.1221 0.6436 3.2202 H 0 0 0 0 0 0 5.6557 2.2691 2.8368 H 0 0 0 0 0 0 3.1461 2.4230 4.9581 H 0 0 0 0 0 0 1.8206 3.5046 6.5305 H 0 0 0 0 0 0 1.3628 4.1063 8.8470 H 0 0 0 0 0 0 5.2094 2.5322 10.0260 H 0 0 0 0 0 0 5.6762 1.9160 7.7057 H 0 0 0 0 0 0 1.9066 4.4857 12.4303 H 0 0 0 0 0 0 1.7667 5.2749 10.8639 H 0 0 0 0 0 0 1.0166 3.6839 11.1416 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 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 23 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 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 19 50 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 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00916411 > -4.78737 > 8.75123e-05 > 1 $$$$ ZINC00916429 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.1051 1.1365 3.2466 C 0 0 0 0 0 0 -13.8056 -0.3318 2.9264 C 0 0 0 0 0 0 -12.4402 -0.5058 2.2904 C 0 0 0 0 0 0 -11.3067 -0.7336 3.0952 C 0 0 0 0 0 0 -10.0396 -0.8895 2.5020 C 0 0 0 0 0 0 -9.8831 -0.8172 1.1037 C 0 0 0 0 0 0 -11.0273 -0.5915 0.2983 C 0 0 0 0 0 0 -12.2954 -0.4352 0.8907 C 0 0 0 0 0 0 -8.6050 -0.9640 0.6142 O 0 0 0 0 0 0 -8.3967 -0.7795 -0.7813 C 0 0 0 0 0 0 -6.9179 -0.7952 -1.0209 C 0 0 0 0 0 0 -6.3265 -1.6354 -1.8732 N 0 0 0 0 0 0 -4.9885 -1.3242 -1.8229 N 0 0 0 0 0 0 -4.8817 -0.3233 -0.9455 C 0 0 0 0 0 0 -6.0609 0.0532 -0.4102 N 0 0 0 0 0 0 -6.3383 1.0924 0.5753 C 0 0 0 0 0 0 -7.1944 2.2053 -0.0046 C 0 0 0 0 0 0 -6.7301 2.9574 -1.1046 C 0 0 0 0 0 0 -7.5312 3.9782 -1.6519 C 0 0 0 0 0 0 -8.7979 4.2522 -1.1008 C 0 0 0 0 0 0 -9.2624 3.5070 0.0000 C 0 0 0 0 0 0 -8.4613 2.4878 0.5493 C 0 0 0 0 0 0 -3.3568 0.4600 -0.5222 S 0 0 0 0 0 0 -2.2146 -0.5499 -1.5321 C 0 0 0 0 0 0 -0.7402 -0.1595 -1.4206 C 0 0 0 0 0 0 0.1015 -0.8591 -1.9776 O 0 0 0 0 0 0 -0.4637 0.9427 -0.7013 N 0 0 0 0 0 0 0.7818 1.5636 -0.4070 C 0 0 0 0 0 0 1.9967 1.2501 -1.0611 C 0 0 0 0 0 0 3.1813 1.9252 -0.7129 C 0 0 0 0 0 0 3.1683 2.9198 0.2828 C 0 0 0 0 0 0 1.9597 3.2521 0.9416 C 0 0 0 0 0 0 0.7801 2.5688 0.5840 C 0 0 0 0 0 0 1.8497 4.2124 1.9238 O 0 0 0 0 0 0 3.0237 4.9114 2.3111 C 0 0 0 0 0 0 -13.3696 1.5452 3.9400 H 0 0 0 0 0 0 -14.0879 1.7472 2.3434 H 0 0 0 0 0 0 -15.0893 1.2433 3.7029 H 0 0 0 0 0 0 -14.5688 -0.7301 2.2564 H 0 0 0 0 0 0 -13.8582 -0.9298 3.8372 H 0 0 0 0 0 0 -11.4036 -0.7884 4.1699 H 0 0 0 0 0 0 -9.1762 -1.0641 3.1270 H 0 0 0 0 0 0 -10.9639 -0.5331 -0.7774 H 0 0 0 0 0 0 -13.1583 -0.2597 0.2646 H 0 0 0 0 0 0 -8.7995 0.1699 -1.1353 H 0 0 0 0 0 0 -8.8669 -1.5858 -1.3463 H 0 0 0 0 0 0 -6.8243 0.6363 1.4379 H 0 0 0 0 0 0 -5.4088 1.5227 0.9457 H 0 0 0 0 0 0 -5.7601 2.7521 -1.5352 H 0 0 0 0 0 0 -7.1741 4.5513 -2.4955 H 0 0 0 0 0 0 -9.4123 5.0353 -1.5213 H 0 0 0 0 0 0 -10.2339 3.7166 0.4243 H 0 0 0 0 0 0 -8.8305 1.9196 1.3918 H 0 0 0 0 0 0 -2.5035 -0.4804 -2.5815 H 0 0 0 0 0 0 -2.3118 -1.5972 -1.2434 H 0 0 0 0 0 0 -1.2806 1.3603 -0.2796 H 0 0 0 0 0 0 2.0484 0.5009 -1.8366 H 0 0 0 0 0 0 4.1045 1.6775 -1.2159 H 0 0 0 0 0 0 4.0982 3.4134 0.5198 H 0 0 0 0 0 0 -0.1367 2.8288 1.0921 H 0 0 0 0 0 0 2.7741 5.6277 3.0938 H 0 0 0 0 0 0 3.7771 4.2330 2.7136 H 0 0 0 0 0 0 3.4484 5.4704 1.4763 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 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 23 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 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 19 50 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 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00916429 > -0.0967027 > 8.5198e-05 > 1 $$$$ ZINC00923701 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.5530 1.8577 -1.4804 C 0 0 0 0 0 0 -1.8159 2.8217 -0.3712 C 0 0 0 0 0 0 -1.1475 3.9647 -0.2196 N 0 0 0 0 0 0 -1.6798 4.5506 0.9062 N 0 0 0 0 0 0 -2.6233 3.7118 1.3400 C 0 0 0 0 0 0 -2.7544 2.6101 0.5735 N 0 0 0 0 0 0 -3.6652 1.4871 0.7322 C 0 0 0 0 0 0 -3.0998 0.4272 1.6891 C 0 0 0 0 0 0 -4.0551 -0.7358 1.8638 C 0 0 0 0 0 0 -5.0488 -0.6893 2.8640 C 0 0 0 0 0 0 -5.9425 -1.7662 3.0229 C 0 0 0 0 0 0 -5.8462 -2.8920 2.1823 C 0 0 0 0 0 0 -4.8556 -2.9407 1.1824 C 0 0 0 0 0 0 -3.9613 -1.8645 1.0226 C 0 0 0 0 0 0 -3.6206 3.9788 2.7708 S 0 0 0 0 0 0 -2.7327 5.4119 3.4762 C 0 0 0 0 0 0 -3.2916 5.9139 4.8075 C 0 0 0 0 0 0 -2.5957 6.6447 5.5071 O 0 0 0 0 0 0 -4.5334 5.5071 5.1251 N 0 0 0 0 0 0 -5.3264 5.7913 6.2699 C 0 0 0 0 0 0 -6.4622 4.9832 6.4833 C 0 0 0 0 0 0 -7.3088 5.2076 7.5862 C 0 0 0 0 0 0 -7.0356 6.2563 8.4978 C 0 0 0 0 0 0 -5.9062 7.0671 8.2763 C 0 0 0 0 0 0 -5.0581 6.8449 7.1749 C 0 0 0 0 0 0 -7.8064 6.5502 9.6009 O 0 0 0 0 0 0 -8.9475 5.7432 9.8650 C 0 0 0 0 0 0 -9.6974 6.1942 11.1061 C 0 0 0 0 0 0 -9.6321 7.5367 11.5375 C 0 0 0 0 0 0 -10.3461 7.9511 12.6791 C 0 0 0 0 0 0 -11.1338 7.0265 13.3916 C 0 0 0 0 0 0 -11.2090 5.6879 12.9607 C 0 0 0 0 0 0 -10.4947 5.2737 11.8190 C 0 0 0 0 0 0 -1.3602 0.8626 -1.0804 H 0 0 0 0 0 0 -0.6812 2.1736 -2.0543 H 0 0 0 0 0 0 -2.4107 1.8147 -2.1512 H 0 0 0 0 0 0 -4.6219 1.8599 1.0997 H 0 0 0 0 0 0 -3.8668 1.0486 -0.2452 H 0 0 0 0 0 0 -2.1436 0.0533 1.3206 H 0 0 0 0 0 0 -2.8972 0.8680 2.6665 H 0 0 0 0 0 0 -5.1298 0.1709 3.5131 H 0 0 0 0 0 0 -6.7018 -1.7296 3.7906 H 0 0 0 0 0 0 -6.5312 -3.7185 2.3052 H 0 0 0 0 0 0 -4.7815 -3.8053 0.5386 H 0 0 0 0 0 0 -3.2046 -1.9116 0.2527 H 0 0 0 0 0 0 -1.6851 5.1455 3.6227 H 0 0 0 0 0 0 -2.7547 6.2388 2.7655 H 0 0 0 0 0 0 -4.9252 4.8587 4.4582 H 0 0 0 0 0 0 -6.6944 4.1766 5.8037 H 0 0 0 0 0 0 -8.1627 4.5600 7.7091 H 0 0 0 0 0 0 -5.6877 7.8732 8.9611 H 0 0 0 0 0 0 -4.2121 7.5027 7.0457 H 0 0 0 0 0 0 -9.6401 5.7853 9.0231 H 0 0 0 0 0 0 -8.6397 4.7050 10.0004 H 0 0 0 0 0 0 -9.0313 8.2516 10.9936 H 0 0 0 0 0 0 -10.2885 8.9790 13.0068 H 0 0 0 0 0 0 -11.6809 7.3447 14.2674 H 0 0 0 0 0 0 -11.8151 4.9788 13.5058 H 0 0 0 0 0 0 -10.5591 4.2459 11.4928 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 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 15 1 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 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 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 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 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 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 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 M END > ZINC00923701 > -0.617902 > 9.47104e-05 > 1 $$$$ ZINC00924631 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 20.5373 0.5736 -1.6716 C 0 0 0 0 0 0 19.0163 0.7333 -1.7015 C 0 0 0 0 0 0 18.7157 2.0923 -1.9821 O 0 0 0 0 0 0 17.3925 2.4700 -2.0510 C 0 0 0 0 0 0 17.1301 3.8261 -2.3228 C 0 0 0 0 0 0 15.8097 4.3061 -2.4123 C 0 0 0 0 0 0 14.7175 3.4272 -2.2233 C 0 0 0 0 0 0 14.9766 2.0661 -1.9603 C 0 0 0 0 0 0 16.2986 1.5889 -1.8710 C 0 0 0 0 0 0 13.3554 3.8231 -2.3113 N 0 0 0 0 0 0 12.8055 5.0503 -2.2934 C 0 0 0 0 0 0 13.4377 6.0973 -2.1843 O 0 0 0 0 0 0 11.2827 5.1144 -2.4133 C 0 0 0 0 0 0 10.4301 3.5201 -2.1492 S 0 0 0 0 0 0 8.7635 4.0671 -2.3364 C 0 0 0 0 0 0 8.3830 5.2943 -2.7084 N 0 0 0 0 0 0 6.9920 5.2863 -2.7200 N 0 0 0 0 0 0 6.6298 4.0501 -2.3677 C 0 0 0 0 0 0 7.6999 3.2798 -2.1154 N 0 0 0 0 0 0 7.7025 1.9381 -1.6826 C 0 0 0 0 0 0 7.9434 1.6373 -0.3253 C 0 0 0 0 0 0 7.9249 0.2986 0.1120 C 0 0 0 0 0 0 7.6651 -0.7389 -0.8049 C 0 0 0 0 0 0 7.4264 -0.4390 -2.1606 C 0 0 0 0 0 0 7.4456 0.8987 -2.6011 C 0 0 0 0 0 0 5.2167 3.5918 -2.2102 C 0 0 0 0 0 0 4.7039 3.7748 -0.7785 C 0 0 0 0 0 0 3.3340 3.2142 -0.6095 C 0 0 0 0 0 0 3.1359 2.0009 -0.0624 N 0 0 0 0 0 0 3.8588 1.3957 0.2902 H 0 0 0 0 0 0 1.7712 1.7706 -0.0765 C 0 0 0 0 0 0 0.9523 0.7103 0.3498 C 0 0 0 0 0 0 -0.4424 0.8138 0.1725 C 0 0 0 0 0 0 -0.9983 1.9659 -0.4245 C 0 0 0 0 0 0 -0.1653 3.0239 -0.8491 C 0 0 0 0 0 0 1.2319 2.9440 -0.6816 C 0 0 0 0 0 0 2.2335 3.8397 -1.0172 N 0 0 0 0 0 0 20.8186 -0.4576 -1.4588 H 0 0 0 0 0 0 20.9768 0.8513 -2.6299 H 0 0 0 0 0 0 20.9802 1.2084 -0.9039 H 0 0 0 0 0 0 18.5979 0.4418 -0.7369 H 0 0 0 0 0 0 18.5944 0.0834 -2.4698 H 0 0 0 0 0 0 17.9547 4.5086 -2.4668 H 0 0 0 0 0 0 15.6646 5.3525 -2.6336 H 0 0 0 0 0 0 14.1612 1.3722 -1.8188 H 0 0 0 0 0 0 16.4466 0.5407 -1.6637 H 0 0 0 0 0 0 12.6734 3.0795 -2.3435 H 0 0 0 0 0 0 11.0359 5.4974 -3.4041 H 0 0 0 0 0 0 10.9122 5.8417 -1.6897 H 0 0 0 0 0 0 8.1469 2.4298 0.3812 H 0 0 0 0 0 0 8.1155 0.0667 1.1503 H 0 0 0 0 0 0 7.6549 -1.7667 -0.4697 H 0 0 0 0 0 0 7.2317 -1.2361 -2.8641 H 0 0 0 0 0 0 7.2637 1.1231 -3.6428 H 0 0 0 0 0 0 5.1349 2.5482 -2.5122 H 0 0 0 0 0 0 4.5864 4.1567 -2.8986 H 0 0 0 0 0 0 4.6859 4.8354 -0.5226 H 0 0 0 0 0 0 5.3773 3.2945 -0.0686 H 0 0 0 0 0 0 1.3785 -0.1696 0.8061 H 0 0 0 0 0 0 -1.0910 0.0097 0.4943 H 0 0 0 0 0 0 -2.0690 2.0398 -0.5576 H 0 0 0 0 0 0 -0.5835 3.9071 -1.3058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 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 18 26 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 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 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 27 58 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 M END > ZINC00924631 > -13.3643 > 7.43847e-05 > 1 $$$$ ZINC00924631 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 20.7409 1.5609 -3.2829 C 0 0 0 0 0 0 19.2745 1.9901 -3.2120 C 0 0 0 0 0 0 18.8186 1.8029 -1.8802 O 0 0 0 0 0 0 17.5145 2.1307 -1.5809 C 0 0 0 0 0 0 17.1002 1.9413 -0.2490 C 0 0 0 0 0 0 15.7864 2.2480 0.1529 C 0 0 0 0 0 0 14.8528 2.7484 -0.7847 C 0 0 0 0 0 0 15.2672 2.9489 -2.1179 C 0 0 0 0 0 0 16.5825 2.6413 -2.5167 C 0 0 0 0 0 0 13.5142 3.0987 -0.4593 N 0 0 0 0 0 0 12.7736 2.7623 0.6113 C 0 0 0 0 0 0 13.1512 2.0374 1.5276 O 0 0 0 0 0 0 11.3569 3.3280 0.6537 C 0 0 0 0 0 0 10.5489 3.4120 -0.9784 S 0 0 0 0 0 0 8.9076 3.7357 -0.4309 C 0 0 0 0 0 0 8.5748 4.3117 0.7308 N 0 0 0 0 0 0 7.1859 4.3581 0.7648 N 0 0 0 0 0 0 6.7780 3.8163 -0.3828 C 0 0 0 0 0 0 7.8119 3.4181 -1.1389 N 0 0 0 0 0 0 7.7577 2.7701 -2.3893 C 0 0 0 0 0 0 7.9669 1.3770 -2.4698 C 0 0 0 0 0 0 7.8926 0.7268 -3.7168 C 0 0 0 0 0 0 7.6076 1.4661 -4.8816 C 0 0 0 0 0 0 7.4007 2.8573 -4.8016 C 0 0 0 0 0 0 7.4759 3.5111 -3.5564 C 0 0 0 0 0 0 5.3396 3.6184 -0.7295 C 0 0 0 0 0 0 4.7731 2.3580 -0.0620 C 0 0 0 0 0 0 3.3082 2.2158 -0.3098 C 0 0 0 0 0 0 2.7245 1.5556 -1.3510 N 0 0 0 0 0 0 3.2340 1.0618 -2.0745 H 0 0 0 0 0 0 1.3381 1.6572 -1.2505 C 0 0 0 0 0 0 0.3165 1.1576 -2.0526 C 0 0 0 0 0 0 -1.0045 1.4549 -1.6513 C 0 0 0 0 0 0 -1.2682 2.2204 -0.4956 C 0 0 0 0 0 0 -0.2225 2.7222 0.3099 C 0 0 0 0 0 0 1.0743 2.4220 -0.0953 C 0 0 0 0 0 0 21.1376 1.6867 -4.2903 H 0 0 0 0 0 0 21.3538 2.1542 -2.6040 H 0 0 0 0 0 0 20.8540 0.5126 -3.0057 H 0 0 0 0 0 0 18.6829 1.3901 -3.9051 H 0 0 0 0 0 0 19.1849 3.0382 -3.5017 H 0 0 0 0 0 0 17.8030 1.5576 0.4761 H 0 0 0 0 0 0 15.5252 2.0960 1.1891 H 0 0 0 0 0 0 14.5783 3.3373 -2.8532 H 0 0 0 0 0 0 16.8529 2.8070 -3.5479 H 0 0 0 0 0 0 13.0138 3.6300 -1.1553 H 0 0 0 0 0 0 11.3849 4.3219 1.1014 H 0 0 0 0 0 0 10.7598 2.6984 1.3149 H 0 0 0 0 0 0 8.2019 0.8057 -1.5825 H 0 0 0 0 0 0 8.0703 -0.3376 -3.7841 H 0 0 0 0 0 0 7.5648 0.9681 -5.8407 H 0 0 0 0 0 0 7.1989 3.4247 -5.6996 H 0 0 0 0 0 0 7.3300 4.5811 -3.5047 H 0 0 0 0 0 0 5.2159 3.5763 -1.8115 H 0 0 0 0 0 0 4.7931 4.5005 -0.3928 H 0 0 0 0 0 0 4.9493 2.3977 1.0147 H 0 0 0 0 0 0 5.2955 1.4719 -0.4257 H 0 0 0 0 0 0 0.4989 0.5685 -2.9412 H 0 0 0 0 0 0 -1.8371 1.0885 -2.2407 H 0 0 0 0 0 0 -2.2972 2.4251 -0.2228 H 0 0 0 0 0 0 -0.4434 3.3066 1.1932 H 0 0 0 0 0 0 2.3122 2.7500 0.4534 N 0 3 0 0 0 0 2.4672 3.2935 1.2954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 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 47 1 0 0 0 13 48 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 18 26 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 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 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 62 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC00924631 > 28.4089 > 9.07087e-05 > 1 $$$$ ZINC00924711 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.5779 0.1152 -12.3781 C 0 0 0 0 0 0 -4.1341 0.4201 -10.9464 C 0 0 0 0 0 0 -5.1603 -0.0034 -10.0612 O 0 0 0 0 0 0 -4.9767 0.1829 -8.7085 C 0 0 0 0 0 0 -6.0185 -0.2371 -7.8600 C 0 0 0 0 0 0 -5.9222 -0.0878 -6.4633 C 0 0 0 0 0 0 -4.7694 0.4952 -5.8865 C 0 0 0 0 0 0 -3.7206 0.9097 -6.7334 C 0 0 0 0 0 0 -3.8200 0.7595 -8.1301 C 0 0 0 0 0 0 -4.5805 0.6740 -4.4890 N 0 0 0 0 0 0 -5.4505 0.5643 -3.4693 C 0 0 0 0 0 0 -6.6379 0.2761 -3.5916 O 0 0 0 0 0 0 -4.8974 0.8361 -2.0696 C 0 0 0 0 0 0 -3.1085 1.2051 -2.0101 S 0 0 0 0 0 0 -2.9381 1.4674 -0.2735 C 0 0 0 0 0 0 -3.9173 1.3473 0.6307 N 0 0 0 0 0 0 -3.3467 1.6438 1.8643 N 0 0 0 0 0 0 -2.0616 1.9222 1.6168 C 0 0 0 0 0 0 -1.7808 1.8118 0.3084 N 0 0 0 0 0 0 -0.5329 2.0091 -0.3187 C 0 0 0 0 0 0 -0.0551 3.3157 -0.5500 C 0 0 0 0 0 0 1.1979 3.5099 -1.1619 C 0 0 0 0 0 0 1.9715 2.3992 -1.5521 C 0 0 0 0 0 0 1.4927 1.0932 -1.3279 C 0 0 0 0 0 0 0.2420 0.8968 -0.7102 C 0 0 0 0 0 0 -1.0521 2.2923 2.6584 C 0 0 0 0 0 0 -0.6804 3.6416 2.4171 O 0 0 0 0 0 0 0.3797 4.1629 3.1258 C 0 0 0 0 0 0 0.9166 3.5563 4.2889 C 0 0 0 0 0 0 2.0002 4.1457 4.9651 C 0 0 0 0 0 0 2.5561 5.3454 4.4888 C 0 0 0 0 0 0 2.0273 5.9571 3.3374 C 0 0 0 0 0 0 0.9354 5.3723 2.6479 C 0 0 0 0 0 0 0.3706 5.9131 1.5111 O 0 0 0 0 0 0 0.8961 7.1318 1.0087 C 0 0 0 0 0 0 -3.8193 0.4239 -13.0972 H 0 0 0 0 0 0 -4.7540 -0.9523 -12.5121 H 0 0 0 0 0 0 -5.5028 0.6397 -12.6188 H 0 0 0 0 0 0 -3.9553 1.4910 -10.8380 H 0 0 0 0 0 0 -3.2035 -0.1073 -10.7307 H 0 0 0 0 0 0 -6.9052 -0.6820 -8.2869 H 0 0 0 0 0 0 -6.7467 -0.4353 -5.8601 H 0 0 0 0 0 0 -2.8270 1.3530 -6.3192 H 0 0 0 0 0 0 -2.9932 1.0952 -8.7362 H 0 0 0 0 0 0 -3.6565 0.9554 -4.1941 H 0 0 0 0 0 0 -5.1055 -0.0340 -1.4458 H 0 0 0 0 0 0 -5.4509 1.6734 -1.6430 H 0 0 0 0 0 0 -0.6401 4.1720 -0.2437 H 0 0 0 0 0 0 1.5645 4.5129 -1.3258 H 0 0 0 0 0 0 2.9331 2.5495 -2.0220 H 0 0 0 0 0 0 2.0862 0.2417 -1.6282 H 0 0 0 0 0 0 -0.1200 -0.1071 -0.5400 H 0 0 0 0 0 0 -1.4987 2.1835 3.6477 H 0 0 0 0 0 0 -0.1956 1.6206 2.5821 H 0 0 0 0 0 0 0.5090 2.6412 4.6894 H 0 0 0 0 0 0 2.4027 3.6784 5.8524 H 0 0 0 0 0 0 3.3875 5.7997 5.0083 H 0 0 0 0 0 0 2.4789 6.8779 3.0028 H 0 0 0 0 0 0 1.9426 7.0254 0.7202 H 0 0 0 0 0 0 0.3377 7.4228 0.1191 H 0 0 0 0 0 0 0.7996 7.9383 1.7368 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 26 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 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00924711 > 16.9687 > 5.89274e-05 > 1 $$$$ ZINC00929027 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.2758 3.3346 7.6425 C 0 0 0 0 0 0 -3.8537 2.8055 6.3345 C 0 0 0 0 0 0 -5.0479 2.5142 6.2910 O 0 0 0 0 0 0 -2.9315 2.6685 5.1703 C 0 0 0 0 0 0 -3.4320 2.1666 3.9486 C 0 0 0 0 0 0 -2.5881 2.0238 2.8303 C 0 0 0 0 0 0 -1.2246 2.3749 2.9099 C 0 0 0 0 0 0 -0.7212 2.8874 4.1292 C 0 0 0 0 0 0 -1.5660 3.0296 5.2476 C 0 0 0 0 0 0 -0.4446 2.2108 1.7330 N 0 0 0 0 0 0 0.8887 2.2464 1.5599 C 0 0 0 0 0 0 1.7041 2.4375 2.4580 O 0 0 0 0 0 0 1.3987 2.0236 0.1354 C 0 0 0 0 0 0 0.1082 1.5897 -1.0855 S 0 0 0 0 0 0 1.1191 1.4281 -2.5245 C 0 0 0 0 0 0 2.4346 1.6557 -2.5415 N 0 0 0 0 0 0 2.8356 1.4324 -3.8372 N 0 0 0 0 0 0 1.7270 1.0887 -4.4969 C 0 0 0 0 0 0 0.6176 1.0715 -3.7246 N 0 0 0 0 0 0 -0.7556 0.7420 -4.0907 C 0 0 0 0 0 0 -1.3247 1.7298 -5.0948 C 0 0 0 0 0 0 -1.4055 3.1016 -4.7734 C 0 0 0 0 0 0 -1.9182 4.0186 -5.7111 C 0 0 0 0 0 0 -2.3543 3.5680 -6.9721 C 0 0 0 0 0 0 -2.2801 2.1992 -7.2943 C 0 0 0 0 0 0 -1.7693 1.2813 -6.3568 C 0 0 0 0 0 0 1.7131 0.7727 -5.9614 C 0 0 0 0 0 0 1.1491 -0.5247 -6.1139 O 0 0 0 0 0 0 0.8852 -0.9717 -7.3893 C 0 0 0 0 0 0 1.2533 -0.2807 -8.5693 C 0 0 0 0 0 0 0.9270 -0.8128 -9.8306 C 0 0 0 0 0 0 0.2345 -2.0341 -9.9308 C 0 0 0 0 0 0 -0.1376 -2.7399 -8.7611 C 0 0 0 0 0 0 0.1968 -2.1957 -7.5052 C 0 0 0 0 0 0 -0.8164 -3.9389 -8.7608 O 0 0 0 0 0 0 -1.1455 -4.5236 -10.0124 C 0 0 0 0 0 0 -2.8824 4.3411 7.5038 H 0 0 0 0 0 0 -4.0516 3.3710 8.4069 H 0 0 0 0 0 0 -2.4765 2.6835 7.9949 H 0 0 0 0 0 0 -4.4732 1.8865 3.8649 H 0 0 0 0 0 0 -3.0020 1.6358 1.9109 H 0 0 0 0 0 0 0.3109 3.1858 4.2338 H 0 0 0 0 0 0 -1.1404 3.4223 6.1589 H 0 0 0 0 0 0 -0.9519 1.9936 0.8875 H 0 0 0 0 0 0 2.1474 1.2309 0.1625 H 0 0 0 0 0 0 1.9084 2.9325 -0.1862 H 0 0 0 0 0 0 -0.7777 -0.2733 -4.4873 H 0 0 0 0 0 0 -1.3933 0.7350 -3.2079 H 0 0 0 0 0 0 -1.0713 3.4564 -3.8086 H 0 0 0 0 0 0 -1.9773 5.0687 -5.4632 H 0 0 0 0 0 0 -2.7480 4.2720 -7.6911 H 0 0 0 0 0 0 -2.6162 1.8520 -8.2609 H 0 0 0 0 0 0 -1.7142 0.2332 -6.6165 H 0 0 0 0 0 0 1.1324 1.5353 -6.4814 H 0 0 0 0 0 0 2.7334 0.7925 -6.3476 H 0 0 0 0 0 0 1.7874 0.6567 -8.5381 H 0 0 0 0 0 0 1.2105 -0.2815 -10.7275 H 0 0 0 0 0 0 0.0024 -2.4084 -10.9161 H 0 0 0 0 0 0 -0.0844 -2.7312 -6.6104 H 0 0 0 0 0 0 -1.6657 -5.4663 -9.8431 H 0 0 0 0 0 0 -1.8099 -3.8801 -10.5906 H 0 0 0 0 0 0 -0.2515 -4.7413 -10.5982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 18 27 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 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 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00929027 > 6.08641 > 0.000107455 > 1 $$$$ ZINC00929047 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 9.7728 5.9331 3.5286 C 0 0 0 0 0 0 10.0299 5.0838 2.2953 C 0 0 0 0 0 0 11.3441 5.0206 1.7891 C 0 0 0 0 0 0 11.6348 4.2390 0.6591 C 0 0 0 0 0 0 10.6133 3.5131 0.0244 C 0 0 0 0 0 0 9.2854 3.5720 0.5087 C 0 0 0 0 0 0 8.9899 4.3603 1.6530 C 0 0 0 0 0 0 7.5561 4.4156 2.1754 C 0 0 0 0 0 0 8.2250 2.8305 -0.0820 N 0 0 0 0 0 0 8.1107 2.2913 -1.3080 C 0 0 0 0 0 0 8.9758 2.3381 -2.1786 O 0 0 0 0 0 0 6.7928 1.5764 -1.6066 C 0 0 0 0 0 0 5.4325 1.9942 -0.4591 S 0 0 0 0 0 0 4.1574 0.9894 -1.1493 C 0 0 0 0 0 0 4.3295 0.1313 -2.1572 N 0 0 0 0 0 0 3.0977 -0.4448 -2.3692 N 0 0 0 0 0 0 2.2852 0.1135 -1.4693 C 0 0 0 0 0 0 2.8944 1.0260 -0.6814 N 0 0 0 0 0 0 2.3447 1.8426 0.3920 C 0 0 0 0 0 0 2.6206 1.2375 1.7772 C 0 0 0 0 0 0 2.0639 2.1068 2.8862 C 0 0 0 0 0 0 2.8760 3.0882 3.4925 C 0 0 0 0 0 0 2.3551 3.9002 4.5187 C 0 0 0 0 0 0 1.0218 3.7343 4.9410 C 0 0 0 0 0 0 0.2085 2.7567 4.3357 C 0 0 0 0 0 0 0.7280 1.9449 3.3091 C 0 0 0 0 0 0 0.8321 -0.2291 -1.3477 C 0 0 0 0 0 0 0.6145 -0.6691 -0.0130 O 0 0 0 0 0 0 -0.6760 -0.9347 0.3857 C 0 0 0 0 0 0 -1.8013 -0.8950 -0.4729 C 0 0 0 0 0 0 -3.0853 -1.1723 0.0326 C 0 0 0 0 0 0 -3.2621 -1.4906 1.3923 C 0 0 0 0 0 0 -2.1468 -1.5391 2.2633 C 0 0 0 0 0 0 -0.8672 -1.2635 1.7425 C 0 0 0 0 0 0 -2.2221 -1.8387 3.6059 O 0 0 0 0 0 0 -3.4966 -2.1381 4.1559 C 0 0 0 0 0 0 9.1151 6.7682 3.2866 H 0 0 0 0 0 0 9.3121 5.3370 4.3166 H 0 0 0 0 0 0 10.6991 6.3464 3.9285 H 0 0 0 0 0 0 12.1427 5.5693 2.2676 H 0 0 0 0 0 0 12.6447 4.1894 0.2792 H 0 0 0 0 0 0 10.8764 2.9086 -0.8302 H 0 0 0 0 0 0 7.2867 3.4614 2.6285 H 0 0 0 0 0 0 7.3944 5.1930 2.9192 H 0 0 0 0 0 0 6.8603 4.6200 1.3610 H 0 0 0 0 0 0 7.3851 2.7526 0.4704 H 0 0 0 0 0 0 6.9763 0.5019 -1.5774 H 0 0 0 0 0 0 6.4898 1.8216 -2.6253 H 0 0 0 0 0 0 2.7742 2.8428 0.3239 H 0 0 0 0 0 0 1.2721 1.9636 0.2407 H 0 0 0 0 0 0 2.1836 0.2413 1.8544 H 0 0 0 0 0 0 3.6927 1.1090 1.9311 H 0 0 0 0 0 0 3.8996 3.2224 3.1736 H 0 0 0 0 0 0 2.9784 4.6504 4.9834 H 0 0 0 0 0 0 0.6227 4.3562 5.7292 H 0 0 0 0 0 0 -0.8144 2.6279 4.6590 H 0 0 0 0 0 0 0.0954 1.1993 2.8492 H 0 0 0 0 0 0 0.5817 -1.0170 -2.0600 H 0 0 0 0 0 0 0.2397 0.6566 -1.5811 H 0 0 0 0 0 0 -1.7104 -0.6591 -1.5222 H 0 0 0 0 0 0 -3.9408 -1.1415 -0.6263 H 0 0 0 0 0 0 -4.2626 -1.6952 1.7417 H 0 0 0 0 0 0 -0.0135 -1.3027 2.4032 H 0 0 0 0 0 0 -3.3869 -2.3598 5.2174 H 0 0 0 0 0 0 -4.1788 -1.2918 4.0650 H 0 0 0 0 0 0 -3.9403 -3.0140 3.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 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 27 1 0 0 0 18 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 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 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 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC00929047 > 2.20965 > 0.00011235 > 1 $$$$ ZINC00929052 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.7037 -6.1560 -4.4128 C 0 0 0 0 0 0 4.1250 -4.9215 -4.0160 O 0 0 0 0 0 0 3.4777 -4.8666 -2.8011 C 0 0 0 0 0 0 3.3600 -5.9601 -1.9093 C 0 0 0 0 0 0 2.6799 -5.8064 -0.6865 C 0 0 0 0 0 0 2.1151 -4.5655 -0.3367 C 0 0 0 0 0 0 2.2276 -3.4607 -1.2153 C 0 0 0 0 0 0 2.9038 -3.6319 -2.4396 C 0 0 0 0 0 0 1.7184 -2.2081 -0.9569 O 0 0 0 0 0 0 1.1087 -1.9739 0.3062 C 0 0 0 0 0 0 0.7584 -0.5189 0.3662 C 0 0 0 0 0 0 -0.4836 -0.0715 0.5644 N 0 0 0 0 0 0 -0.3828 1.3010 0.5552 N 0 0 0 0 0 0 0.9104 1.5671 0.3523 C 0 0 0 0 0 0 1.6753 0.4641 0.2350 N 0 0 0 0 0 0 3.1131 0.3709 0.0226 C 0 0 0 0 0 0 3.4894 0.5300 -1.4584 C 0 0 0 0 0 0 4.9853 0.4130 -1.6691 C 0 0 0 0 0 0 5.7953 1.5677 -1.6519 C 0 0 0 0 0 0 7.1866 1.4572 -1.8416 C 0 0 0 0 0 0 7.7720 0.1929 -2.0480 C 0 0 0 0 0 0 6.9656 -0.9616 -2.0633 C 0 0 0 0 0 0 5.5747 -0.8523 -1.8730 C 0 0 0 0 0 0 1.5946 3.1916 0.2515 S 0 0 0 0 0 0 0.0596 4.1658 0.2107 C 0 0 0 0 0 0 0.3255 5.6567 0.0721 C 0 0 0 0 0 0 0.1027 6.2952 -1.0990 C 0 0 0 0 0 0 0.3565 7.7214 -1.2856 C 0 0 0 0 0 0 0.1577 8.3218 -2.3361 O 0 0 0 0 0 0 0.8348 8.3729 -0.2120 N 0 0 0 0 0 0 1.0144 9.3564 -0.3316 H 0 0 0 0 0 0 1.0971 7.7886 1.0498 C 0 0 0 0 0 0 0.8508 6.4099 1.2338 C 0 0 0 0 0 0 1.1086 5.8313 2.4978 C 0 0 0 0 0 0 1.6064 6.6201 3.5537 C 0 0 0 0 0 0 1.8495 7.9932 3.3577 C 0 0 0 0 0 0 1.5948 8.5805 2.1041 C 0 0 0 0 0 0 5.1690 -6.0367 -5.3912 H 0 0 0 0 0 0 5.4798 -6.4747 -3.7157 H 0 0 0 0 0 0 3.9502 -6.9399 -4.4998 H 0 0 0 0 0 0 3.7805 -6.9268 -2.1404 H 0 0 0 0 0 0 2.5911 -6.6465 -0.0132 H 0 0 0 0 0 0 1.5999 -4.4924 0.6089 H 0 0 0 0 0 0 2.9894 -2.7958 -3.1184 H 0 0 0 0 0 0 1.7850 -2.2091 1.1292 H 0 0 0 0 0 0 0.2026 -2.5723 0.4147 H 0 0 0 0 0 0 3.6058 1.1374 0.6220 H 0 0 0 0 0 0 3.4713 -0.5864 0.4008 H 0 0 0 0 0 0 2.9867 -0.2235 -2.0657 H 0 0 0 0 0 0 3.1510 1.4964 -1.8350 H 0 0 0 0 0 0 5.3535 2.5414 -1.4931 H 0 0 0 0 0 0 7.8046 2.3433 -1.8298 H 0 0 0 0 0 0 8.8390 0.1090 -2.1952 H 0 0 0 0 0 0 7.4130 -1.9321 -2.2223 H 0 0 0 0 0 0 4.9645 -1.7437 -1.8840 H 0 0 0 0 0 0 -0.5231 3.8201 -0.6444 H 0 0 0 0 0 0 -0.5507 3.9744 1.0941 H 0 0 0 0 0 0 -0.2717 5.7412 -1.9465 H 0 0 0 0 0 0 0.9348 4.7803 2.6725 H 0 0 0 0 0 0 1.8031 6.1689 4.5157 H 0 0 0 0 0 0 2.2316 8.5955 4.1694 H 0 0 0 0 0 0 1.7830 9.6347 1.9616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 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 24 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 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00929052 > 9.46836 > 8.47387e-05 > 1 $$$$ ZINC00929241 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.8544 -4.2861 0.4146 C 0 0 0 0 0 0 -1.8627 -3.2778 0.2870 O 0 0 0 0 0 0 -2.2328 -1.9692 0.5074 C 0 0 0 0 0 0 -3.5380 -1.5593 0.8722 C 0 0 0 0 0 0 -3.8203 -0.1959 1.0784 C 0 0 0 0 0 0 -2.8089 0.7714 0.9289 C 0 0 0 0 0 0 -1.4971 0.3780 0.5687 C 0 0 0 0 0 0 -1.2315 -0.9896 0.3572 C 0 0 0 0 0 0 -0.4420 1.2476 0.4091 O 0 0 0 0 0 0 -0.6486 2.6225 0.7077 C 0 0 0 0 0 0 0.6748 3.3104 0.5692 C 0 0 0 0 0 0 0.8816 4.3420 -0.2521 N 0 0 0 0 0 0 2.2040 4.6832 -0.0850 N 0 0 0 0 0 0 2.6852 3.8303 0.8222 C 0 0 0 0 0 0 1.7697 2.9509 1.2743 N 0 0 0 0 0 0 1.9304 1.8949 2.2644 C 0 0 0 0 0 0 2.5355 0.6201 1.6562 C 0 0 0 0 0 0 2.6877 -0.4747 2.6925 C 0 0 0 0 0 0 3.9137 -0.6468 3.3687 C 0 0 0 0 0 0 4.0505 -1.6619 4.3357 C 0 0 0 0 0 0 2.9627 -2.5067 4.6300 C 0 0 0 0 0 0 1.7371 -2.3357 3.9576 C 0 0 0 0 0 0 1.5992 -1.3208 2.9913 C 0 0 0 0 0 0 4.3501 3.8266 1.4070 S 0 0 0 0 0 0 5.0619 5.0647 0.2656 C 0 0 0 0 0 0 6.5609 5.3107 0.4407 C 0 0 0 0 0 0 7.1525 5.9901 -0.3934 O 0 0 0 0 0 0 7.1394 4.7481 1.5165 N 0 0 0 0 0 0 8.4914 4.7846 1.9557 C 0 0 0 0 0 0 8.8629 3.8508 2.9596 C 0 0 0 0 0 0 10.1790 3.8150 3.4731 C 0 0 0 0 0 0 11.1051 4.7365 2.9634 C 0 0 0 0 0 0 10.7544 5.6531 1.9953 C 0 0 0 0 0 0 9.4544 5.7101 1.4676 C 0 0 0 0 0 0 11.8298 6.4229 1.6895 O 0 0 0 0 0 0 12.8798 5.9553 2.4962 C 0 0 0 0 0 0 12.4106 4.8991 3.2947 O 0 0 0 0 0 0 -3.2577 -4.3227 1.4274 H 0 0 0 0 0 0 -3.6693 -4.1359 -0.2949 H 0 0 0 0 0 0 -2.4084 -5.2577 0.2026 H 0 0 0 0 0 0 -4.3402 -2.2704 0.9981 H 0 0 0 0 0 0 -4.8198 0.1091 1.3525 H 0 0 0 0 0 0 -3.0696 1.8059 1.0932 H 0 0 0 0 0 0 -0.2351 -1.2983 0.0766 H 0 0 0 0 0 0 -1.3645 3.0653 0.0132 H 0 0 0 0 0 0 -1.0148 2.7622 1.7256 H 0 0 0 0 0 0 2.5622 2.2653 3.0724 H 0 0 0 0 0 0 0.9625 1.6743 2.7145 H 0 0 0 0 0 0 1.9118 0.2494 0.8420 H 0 0 0 0 0 0 3.5102 0.8338 1.2156 H 0 0 0 0 0 0 4.7535 -0.0034 3.1488 H 0 0 0 0 0 0 4.9908 -1.7940 4.8510 H 0 0 0 0 0 0 3.0685 -3.2864 5.3703 H 0 0 0 0 0 0 0.9021 -2.9838 4.1813 H 0 0 0 0 0 0 0.6545 -1.1962 2.4821 H 0 0 0 0 0 0 4.8872 4.7451 -0.7626 H 0 0 0 0 0 0 4.5450 6.0161 0.3956 H 0 0 0 0 0 0 6.5057 4.1795 2.0591 H 0 0 0 0 0 0 8.1390 3.1468 3.3432 H 0 0 0 0 0 0 10.4672 3.1045 4.2332 H 0 0 0 0 0 0 9.2259 6.4524 0.7183 H 0 0 0 0 0 0 13.2399 6.7645 3.1325 H 0 0 0 0 0 0 13.6958 5.6025 1.8644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 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 24 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 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC00929241 > 18.2888 > 0.000104203 > 1 $$$$ ZINC00929909 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.0162 1.9015 2.0328 C 0 0 0 0 0 0 1.6907 2.3225 1.7506 O 0 0 0 0 0 0 0.7882 1.3899 1.2819 C 0 0 0 0 0 0 1.1141 0.0292 1.0547 C 0 0 0 0 0 0 0.1448 -0.8694 0.5740 C 0 0 0 0 0 0 -1.1635 -0.4214 0.3142 C 0 0 0 0 0 0 -1.4956 0.9295 0.5366 C 0 0 0 0 0 0 -0.5263 1.8430 1.0217 C 0 0 0 0 0 0 -0.7875 3.1770 1.2589 O 0 0 0 0 0 0 -2.1072 3.6573 1.0534 C 0 0 0 0 0 0 -2.2074 -1.3826 -0.2170 C 0 0 0 0 0 0 -2.1682 -1.4682 -1.7493 C 0 0 0 0 0 0 -3.1952 -2.3604 -2.2666 N 0 0 0 0 0 0 -3.1389 -3.6853 -2.5232 C 0 0 0 0 0 0 -4.2832 -4.1886 -2.9904 N 0 0 0 0 0 0 -5.1549 -3.1261 -3.0475 N 0 0 0 0 0 0 -4.4667 -2.0706 -2.6079 C 0 0 0 0 0 0 -5.1236 -0.4400 -2.4637 S 0 0 0 0 0 0 -6.8992 -0.8287 -2.6408 C 0 0 0 0 0 0 -7.8239 0.3770 -2.4791 C 0 0 0 0 0 0 -8.9896 0.1929 -2.1393 O 0 0 0 0 0 0 -7.2777 1.5808 -2.7261 N 0 0 0 0 0 0 -7.8524 2.8795 -2.6649 C 0 0 0 0 0 0 -6.9636 3.9763 -2.6833 C 0 0 0 0 0 0 -7.4529 5.2962 -2.6388 C 0 0 0 0 0 0 -8.8389 5.5324 -2.5815 C 0 0 0 0 0 0 -9.7339 4.4463 -2.5724 C 0 0 0 0 0 0 -9.2463 3.1256 -2.6170 C 0 0 0 0 0 0 -1.9126 -4.5198 -2.2968 C 0 0 0 0 0 0 -0.7889 -4.2387 -3.2830 C 0 0 0 0 0 0 -1.0345 -4.2840 -4.6727 C 0 0 0 0 0 0 0.0045 -4.0179 -5.5850 C 0 0 0 0 0 0 1.2949 -3.7098 -5.1135 C 0 0 0 0 0 0 1.5471 -3.6710 -3.7287 C 0 0 0 0 0 0 0.5090 -3.9374 -2.8150 C 0 0 0 0 0 0 3.0347 1.1359 2.8097 H 0 0 0 0 0 0 3.5138 1.5243 1.1385 H 0 0 0 0 0 0 3.5926 2.7523 2.3958 H 0 0 0 0 0 0 2.1060 -0.3510 1.2417 H 0 0 0 0 0 0 0.4137 -1.9018 0.4045 H 0 0 0 0 0 0 -2.5042 1.2486 0.3249 H 0 0 0 0 0 0 -2.8245 3.1392 1.6913 H 0 0 0 0 0 0 -2.1465 4.7165 1.3073 H 0 0 0 0 0 0 -2.4097 3.5575 0.0103 H 0 0 0 0 0 0 -2.0442 -2.3662 0.2251 H 0 0 0 0 0 0 -3.1942 -1.0588 0.1181 H 0 0 0 0 0 0 -2.3070 -0.4793 -2.1874 H 0 0 0 0 0 0 -1.1904 -1.8050 -2.0892 H 0 0 0 0 0 0 -7.0806 -1.2695 -3.6216 H 0 0 0 0 0 0 -7.1759 -1.5781 -1.8980 H 0 0 0 0 0 0 -6.2904 1.5401 -2.9306 H 0 0 0 0 0 0 -5.8963 3.8162 -2.7276 H 0 0 0 0 0 0 -6.7643 6.1286 -2.6492 H 0 0 0 0 0 0 -9.2162 6.5444 -2.5475 H 0 0 0 0 0 0 -10.7989 4.6232 -2.5335 H 0 0 0 0 0 0 -9.9644 2.3195 -2.6195 H 0 0 0 0 0 0 -1.5694 -4.3685 -1.2736 H 0 0 0 0 0 0 -2.1844 -5.5732 -2.3764 H 0 0 0 0 0 0 -2.0224 -4.5206 -5.0448 H 0 0 0 0 0 0 -0.1890 -4.0515 -6.6477 H 0 0 0 0 0 0 2.0917 -3.5065 -5.8145 H 0 0 0 0 0 0 2.5389 -3.4381 -3.3685 H 0 0 0 0 0 0 0.7173 -3.9059 -1.7553 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 17 1 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 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 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC00929909 > 11.6316 > 9.91236e-05 > 1 $$$$ ZINC00933467 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.4662 4.9649 1.4644 C 0 0 0 0 0 0 0.2972 3.7591 2.0134 C 0 0 0 0 0 0 -0.3916 3.2772 3.1590 O 0 0 0 0 0 0 0.0845 2.1373 3.7793 C 0 0 0 0 0 0 1.3008 1.4999 3.4354 C 0 0 0 0 0 0 1.7249 0.3364 4.1193 C 0 0 0 0 0 0 0.9385 -0.1972 5.1614 C 0 0 0 0 0 0 -0.2762 0.4414 5.5075 C 0 0 0 0 0 0 -0.7059 1.5982 4.8160 C 0 0 0 0 0 0 -1.9092 2.2958 5.1012 N 0 0 0 0 0 0 -2.9546 1.9735 5.8791 C 0 0 0 0 0 0 -3.0441 0.9444 6.5462 O 0 0 0 0 0 0 -4.1062 2.9815 5.8984 C 0 0 0 0 0 0 -3.7143 4.1732 5.2180 O 0 0 0 0 0 0 -4.6102 5.2210 5.1515 C 0 0 0 0 0 0 -5.9413 5.1388 5.6342 C 0 0 0 0 0 0 -6.8114 6.2403 5.5334 C 0 0 0 0 0 0 -6.3686 7.4404 4.9506 C 0 0 0 0 0 0 -5.0501 7.5424 4.4668 C 0 0 0 0 0 0 -4.1692 6.4339 4.5660 C 0 0 0 0 0 0 -2.8485 6.5593 4.0774 C 0 0 0 0 0 0 -2.4113 7.7679 3.5009 C 0 0 0 0 0 0 -3.2908 8.8620 3.4037 C 0 0 0 0 0 0 -4.6085 8.7493 3.8856 C 0 0 0 0 0 0 1.4230 -1.3304 5.7876 O 0 0 0 0 0 0 0.6470 -1.9180 6.8220 C 0 0 0 0 0 0 1.3864 -3.1588 7.3251 C 0 0 0 0 0 0 2.9265 -0.3685 3.8419 N 0 0 0 0 0 0 3.8904 -0.1523 2.9315 C 0 0 0 0 0 0 3.8643 0.7417 2.0875 O 0 0 0 0 0 0 5.0230 -1.1064 2.9389 C 0 0 0 0 0 0 6.0108 -1.3016 2.0078 C 0 0 0 0 0 0 6.9452 -2.3145 2.3789 C 0 0 0 0 0 0 6.6635 -2.8782 3.5964 C 0 0 0 0 0 0 5.2417 -2.1699 4.3159 S 0 0 0 0 0 0 0.0119 5.3518 0.5646 H 0 0 0 0 0 0 -1.4926 4.6978 1.2116 H 0 0 0 0 0 0 -0.4983 5.7696 2.1976 H 0 0 0 0 0 0 0.3558 2.9826 1.2488 H 0 0 0 0 0 0 1.3128 4.0598 2.2754 H 0 0 0 0 0 0 1.9108 1.9068 2.6480 H 0 0 0 0 0 0 -0.8773 0.0467 6.3083 H 0 0 0 0 0 0 -2.0212 3.1659 4.5967 H 0 0 0 0 0 0 -4.9678 2.5236 5.4107 H 0 0 0 0 0 0 -4.3658 3.1976 6.9359 H 0 0 0 0 0 0 -6.3262 4.2385 6.0872 H 0 0 0 0 0 0 -7.8231 6.1637 5.9045 H 0 0 0 0 0 0 -7.0441 8.2805 4.8781 H 0 0 0 0 0 0 -2.1590 5.7306 4.1441 H 0 0 0 0 0 0 -1.3991 7.8563 3.1344 H 0 0 0 0 0 0 -2.9547 9.7885 2.9611 H 0 0 0 0 0 0 -5.2769 9.5945 3.8086 H 0 0 0 0 0 0 0.5103 -1.2138 7.6443 H 0 0 0 0 0 0 -0.3373 -2.2038 6.4472 H 0 0 0 0 0 0 0.8283 -3.6472 8.1240 H 0 0 0 0 0 0 1.5253 -3.8828 6.5220 H 0 0 0 0 0 0 2.3699 -2.8960 7.7151 H 0 0 0 0 0 0 3.0711 -1.1636 4.4469 H 0 0 0 0 0 0 6.0844 -0.7490 1.0819 H 0 0 0 0 0 0 7.7796 -2.5859 1.7477 H 0 0 0 0 0 0 7.2021 -3.6582 4.1161 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 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 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 24 1 0 0 0 19 20 1 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 52 1 0 0 0 25 26 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 M END > ZINC00933467 > 9.19041 > 7.41646e-05 > 1 $$$$ ZINC00933951 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.7850 2.9176 2.3743 C 0 0 0 0 0 0 4.3889 3.1526 2.2723 O 0 0 0 0 0 0 3.9599 4.3990 1.8678 C 0 0 0 0 0 0 4.8267 5.5018 1.6656 C 0 0 0 0 0 0 4.3164 6.7424 1.2399 C 0 0 0 0 0 0 2.9371 6.8963 1.0160 C 0 0 0 0 0 0 2.0679 5.8081 1.2146 C 0 0 0 0 0 0 2.5743 4.5547 1.6352 C 0 0 0 0 0 0 1.7699 3.4568 1.8397 O 0 0 0 0 0 0 0.6176 3.3423 1.0176 C 0 0 0 0 0 0 0.1363 1.9226 1.0844 C 0 0 0 0 0 0 -1.1238 1.6033 1.3892 N 0 0 0 0 0 0 -1.1873 0.2326 1.3011 N 0 0 0 0 0 0 0.0375 -0.1637 0.9483 C 0 0 0 0 0 0 0.9122 0.8512 0.7989 N 0 0 0 0 0 0 2.3201 0.7909 0.4236 C 0 0 0 0 0 0 2.5406 1.0931 -1.0647 C 0 0 0 0 0 0 4.0150 1.1238 -1.4121 C 0 0 0 0 0 0 4.7562 2.3103 -1.2305 C 0 0 0 0 0 0 6.1289 2.3410 -1.5431 C 0 0 0 0 0 0 6.7653 1.1851 -2.0353 C 0 0 0 0 0 0 6.0283 -0.0018 -2.2139 C 0 0 0 0 0 0 4.6550 -0.0335 -1.9025 C 0 0 0 0 0 0 0.4958 -1.8437 0.6648 S 0 0 0 0 0 0 -1.0911 -2.6592 1.0618 C 0 0 0 0 0 0 -1.0825 -4.1811 0.9094 C 0 0 0 0 0 0 -2.1128 -4.8081 1.1397 O 0 0 0 0 0 0 0.0763 -4.7370 0.5194 N 0 0 0 0 0 0 0.4211 -6.0931 0.2663 C 0 0 0 0 0 0 -0.4150 -7.1950 0.5738 C 0 0 0 0 0 0 0.0089 -8.5092 0.2959 C 0 0 0 0 0 0 1.2693 -8.7383 -0.2864 C 0 0 0 0 0 0 2.1081 -7.6494 -0.5889 C 0 0 0 0 0 0 1.6887 -6.3337 -0.3131 C 0 0 0 0 0 0 2.7449 -5.0174 -0.6943 Cl 0 0 0 0 0 0 6.2937 3.1078 1.4284 H 0 0 0 0 0 0 6.2348 3.5286 3.1577 H 0 0 0 0 0 0 5.9541 1.8724 2.6328 H 0 0 0 0 0 0 5.8895 5.4220 1.8335 H 0 0 0 0 0 0 4.9846 7.5785 1.0910 H 0 0 0 0 0 0 2.5442 7.8514 0.6978 H 0 0 0 0 0 0 1.0117 5.9583 1.0513 H 0 0 0 0 0 0 0.8351 3.5943 -0.0211 H 0 0 0 0 0 0 -0.1702 4.0068 1.3748 H 0 0 0 0 0 0 2.8838 1.4854 1.0414 H 0 0 0 0 0 0 2.7211 -0.1925 0.6683 H 0 0 0 0 0 0 2.0374 0.3452 -1.6793 H 0 0 0 0 0 0 2.1024 2.0546 -1.3322 H 0 0 0 0 0 0 4.2767 3.1991 -0.8450 H 0 0 0 0 0 0 6.6933 3.2515 -1.4037 H 0 0 0 0 0 0 7.8184 1.2080 -2.2752 H 0 0 0 0 0 0 6.5165 -0.8895 -2.5896 H 0 0 0 0 0 0 4.0982 -0.9498 -2.0390 H 0 0 0 0 0 0 -1.3717 -2.4193 2.0880 H 0 0 0 0 0 0 -1.8729 -2.2591 0.4151 H 0 0 0 0 0 0 0.8142 -4.0674 0.3427 H 0 0 0 0 0 0 -1.3852 -7.0624 1.0274 H 0 0 0 0 0 0 -0.6374 -9.3422 0.5332 H 0 0 0 0 0 0 1.5929 -9.7472 -0.4987 H 0 0 0 0 0 0 3.0771 -7.8213 -1.0336 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 24 1 0 0 0 15 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 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 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 M END > ZINC00933951 > 1.62963 > 9.15553e-05 > 1 $$$$ ZINC00934001 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.5895 3.6904 4.6814 C 0 0 0 0 0 0 -0.8457 2.8811 3.4270 C 0 0 0 0 0 0 -2.1343 2.8508 2.8561 C 0 0 0 0 0 0 -2.3717 2.1012 1.6881 C 0 0 0 0 0 0 -1.3224 1.3818 1.0796 C 0 0 0 0 0 0 -0.0343 1.4095 1.6545 C 0 0 0 0 0 0 0.2037 2.1591 2.8228 C 0 0 0 0 0 0 -1.5837 0.5829 -0.1869 C 0 0 0 0 0 0 -2.2215 1.3649 -1.2631 N 0 0 1 0 0 0 -1.5626 2.6318 -1.6544 C 0 0 0 0 0 0 -0.0653 2.4707 -1.9842 C 0 0 0 0 0 0 0.5472 3.7695 -2.4661 C 0 0 0 0 0 0 0.7264 4.0029 -3.8460 C 0 0 0 0 0 0 1.2934 5.2136 -4.2892 C 0 0 0 0 0 0 1.6814 6.1940 -3.3556 C 0 0 0 0 0 0 1.5022 5.9640 -1.9778 C 0 0 0 0 0 0 0.9360 4.7537 -1.5331 C 0 0 0 0 0 0 -3.1354 0.5098 -2.4604 S 0 0 0 0 0 0 -3.7996 -0.6184 -1.7924 O 0 0 0 0 0 0 -3.9151 1.5009 -3.2154 O 0 0 0 0 0 0 -1.8690 -0.1509 -3.5422 C 0 0 0 0 0 0 -1.5287 0.5407 -4.7239 C 0 0 0 0 0 0 -0.5194 0.0291 -5.5663 C 0 0 0 0 0 0 0.1347 -1.1707 -5.2182 C 0 0 0 0 0 0 -0.2144 -1.8689 -4.0444 C 0 0 0 0 0 0 -1.2221 -1.3564 -3.2009 C 0 0 0 0 0 0 1.4073 -1.8433 -6.2828 S 0 0 0 0 0 0 1.4663 -1.0423 -7.5134 O 0 0 0 0 0 0 2.6101 -2.0915 -5.4781 O 0 0 0 0 0 0 0.7706 -3.3739 -6.7008 N 0 0 1 0 0 0 -0.3880 -3.4466 -7.5832 C 0 0 0 0 0 0 -0.4117 -4.7603 -8.3338 C 0 0 0 0 0 0 0.2463 -4.8757 -9.5761 C 0 0 0 0 0 0 0.2400 -6.1030 -10.2673 C 0 0 0 0 0 0 -0.4190 -7.2189 -9.7158 C 0 0 0 0 0 0 -1.0690 -7.1086 -8.4712 C 0 0 0 0 0 0 -1.0631 -5.8815 -7.7794 C 0 0 0 0 0 0 0.2153 3.2514 5.2717 H 0 0 0 0 0 0 -0.3078 4.7105 4.4196 H 0 0 0 0 0 0 -1.4815 3.7299 5.3074 H 0 0 0 0 0 0 -2.9460 3.4019 3.3090 H 0 0 0 0 0 0 -3.3603 2.0837 1.2505 H 0 0 0 0 0 0 0.7791 0.8607 1.2029 H 0 0 0 0 0 0 1.1948 2.1770 3.2531 H 0 0 0 0 0 0 -2.2388 -0.2418 0.0966 H 0 0 0 0 0 0 -0.6666 0.1239 -0.5561 H 0 0 0 0 0 0 -2.0841 3.0630 -2.5096 H 0 0 0 0 0 0 -1.6833 3.3559 -0.8479 H 0 0 0 0 0 0 0.4934 2.1498 -1.1055 H 0 0 0 0 0 0 0.0908 1.7035 -2.7406 H 0 0 0 0 0 0 0.4310 3.2583 -4.5710 H 0 0 0 0 0 0 1.4309 5.3912 -5.3461 H 0 0 0 0 0 0 2.1158 7.1228 -3.6963 H 0 0 0 0 0 0 1.7983 6.7168 -1.2615 H 0 0 0 0 0 0 0.7987 4.5851 -0.4739 H 0 0 0 0 0 0 -2.0400 1.4602 -4.9727 H 0 0 0 0 0 0 -0.2443 0.5486 -6.4734 H 0 0 0 0 0 0 0.2965 -2.7909 -3.8046 H 0 0 0 0 0 0 -1.5063 -1.8792 -2.2987 H 0 0 0 0 0 0 1.5127 -4.0101 -6.9876 H 0 0 0 0 0 0 -1.3011 -3.3205 -7.0001 H 0 0 0 0 0 0 -0.3603 -2.6285 -8.3051 H 0 0 0 0 0 0 0.7585 -4.0243 -10.0022 H 0 0 0 0 0 0 0.7423 -6.1890 -11.2202 H 0 0 0 0 0 0 -0.4231 -8.1604 -10.2461 H 0 0 0 0 0 0 -1.5702 -7.9664 -8.0464 H 0 0 0 0 0 0 -1.5571 -5.8051 -6.8213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 55 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC00934001 > -18.7424 > 5.27208e-05 > 1 > 9_R_18_8_10 > 30_R_27_31_60 $$$$ ZINC00934006 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.8030 -5.7009 -5.0141 C 0 0 0 0 0 0 0.1454 -4.4581 -5.0956 C 0 0 0 0 0 0 0.5036 -3.4126 -4.2222 C 0 0 0 0 0 0 1.5247 -3.6062 -3.2689 C 0 0 0 0 0 0 2.1755 -4.8546 -3.1830 C 0 0 0 0 0 0 1.8167 -5.8996 -4.0567 C 0 0 0 0 0 0 1.8970 -2.4898 -2.3176 C 0 0 0 0 0 0 1.0674 -2.5306 -1.1191 N 0 0 2 0 0 0 1.6698 -1.8659 0.3364 S 0 0 0 0 0 0 3.0602 -2.3185 0.4821 O 0 0 0 0 0 0 0.6671 -2.1409 1.3731 O 0 0 0 0 0 0 1.6689 -0.1090 -0.0075 C 0 0 0 0 0 0 0.4620 0.5112 -0.3880 C 0 0 0 0 0 0 0.4463 1.8932 -0.6677 C 0 0 0 0 0 0 1.6390 2.6391 -0.5626 C 0 0 0 0 0 0 2.8494 2.0157 -0.1952 C 0 0 0 0 0 0 2.8649 0.6327 0.0844 C 0 0 0 0 0 0 1.6103 4.4019 -0.8820 S 0 0 0 0 0 0 2.9201 4.7952 -1.4206 O 0 0 0 0 0 0 0.3731 4.7195 -1.6096 O 0 0 0 0 0 0 1.4682 5.0796 0.7065 N 0 0 1 0 0 0 0.1873 4.9048 1.4271 C 0 0 0 0 0 0 0.2230 3.7640 2.4677 C 0 0 0 0 0 0 -1.1545 3.4132 3.0017 C 0 0 0 0 0 0 -1.7444 2.2344 2.7221 C 0 0 0 0 0 0 -3.0972 1.8077 3.2632 C 0 0 0 0 0 0 -3.5559 2.6812 4.4425 C 0 0 0 0 0 0 -3.3034 4.1670 4.1594 C 0 0 0 0 0 0 -1.8102 4.4470 3.9110 C 0 0 0 0 0 0 2.6884 5.1740 1.5336 C 0 0 0 0 0 0 2.6504 6.2876 2.5693 C 0 0 0 0 0 0 2.2577 7.5896 2.1900 C 0 0 0 0 0 0 2.2246 8.6274 3.1418 C 0 0 0 0 0 0 2.5900 8.3689 4.4771 C 0 0 0 0 0 0 2.9901 7.0731 4.8579 C 0 0 0 0 0 0 3.0234 6.0348 3.9075 C 0 0 0 0 0 0 3.4097 4.7936 4.2880 F 0 0 0 0 0 0 0.5275 -6.5031 -5.6837 H 0 0 0 0 0 0 -0.6358 -4.3079 -5.8270 H 0 0 0 0 0 0 -0.0097 -2.4637 -4.2843 H 0 0 0 0 0 0 2.9506 -5.0154 -2.4467 H 0 0 0 0 0 0 2.3180 -6.8546 -3.9914 H 0 0 0 0 0 0 1.7903 -1.5196 -2.8042 H 0 0 0 0 0 0 2.9494 -2.5921 -2.0470 H 0 0 0 0 0 0 0.6678 -3.4539 -0.9591 H 0 0 0 0 0 0 -0.4403 -0.0801 -0.4568 H 0 0 0 0 0 0 -0.4719 2.3870 -0.9532 H 0 0 0 0 0 0 3.7545 2.6026 -0.1295 H 0 0 0 0 0 0 3.7829 0.1392 0.3709 H 0 0 0 0 0 0 -0.0683 5.8463 1.9131 H 0 0 0 0 0 0 -0.6110 4.7242 0.7059 H 0 0 0 0 0 0 0.6671 2.8691 2.0345 H 0 0 0 0 0 0 0.8517 4.0331 3.3169 H 0 0 0 0 0 0 -1.2532 1.5241 2.0725 H 0 0 0 0 0 0 -3.8201 1.8613 2.4485 H 0 0 0 0 0 0 -3.0471 0.7634 3.5738 H 0 0 0 0 0 0 -4.6126 2.5060 4.6484 H 0 0 0 0 0 0 -3.0148 2.3909 5.3444 H 0 0 0 0 0 0 -3.8802 4.4667 3.2831 H 0 0 0 0 0 0 -3.6641 4.7781 4.9876 H 0 0 0 0 0 0 -1.2703 4.4485 4.8587 H 0 0 0 0 0 0 -1.7021 5.4462 3.4900 H 0 0 0 0 0 0 2.8946 4.2091 1.9968 H 0 0 0 0 0 0 3.5455 5.3828 0.8930 H 0 0 0 0 0 0 1.9770 7.7883 1.1649 H 0 0 0 0 0 0 1.9198 9.6214 2.8458 H 0 0 0 0 0 0 2.5659 9.1639 5.2084 H 0 0 0 0 0 0 3.2738 6.8708 5.8801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 45 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 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 18 1 0 0 0 16 17 1 0 0 0 16 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 22 1 0 0 0 21 30 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 1 0 0 0 24 25 2 0 0 0 25 26 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 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 M END > ZINC00934006 > -13.7661 > 9.86212e-05 > 1 > 8_R_9_7_45 > 21_S_18_30_22 $$$$ ZINC00963781 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 6.2385 2.4791 -1.2686 C 0 0 0 0 0 0 5.0366 1.6135 -1.6059 C 0 0 0 0 0 0 5.1122 0.2162 -1.4243 C 0 0 0 0 0 0 4.0120 -0.6036 -1.7414 C 0 0 0 0 0 0 2.8286 -0.0323 -2.2456 C 0 0 0 0 0 0 2.7451 1.3600 -2.4320 C 0 0 0 0 0 0 3.8430 2.1852 -2.1105 C 0 0 0 0 0 0 3.7278 3.5801 -2.2893 N 0 0 0 0 0 0 3.2678 4.4783 -1.4044 C 0 0 0 0 0 0 3.3030 5.7179 -1.9062 N 0 0 0 0 0 0 3.8106 5.5935 -3.1948 N 0 0 0 0 0 0 4.0463 4.2885 -3.3817 C 0 0 0 0 0 0 4.7017 3.5681 -4.8483 S 0 0 0 0 0 0 4.7064 5.0512 -5.8970 C 0 0 0 0 0 0 5.1805 4.6978 -7.2630 C 0 0 0 0 0 0 4.4756 4.1280 -8.2408 N 0 0 0 0 0 0 5.3794 3.9978 -9.2929 C 0 0 0 0 0 0 6.5849 4.5083 -8.8908 C 0 0 0 0 0 0 6.4739 4.9564 -7.6007 O 0 0 0 0 0 0 5.0654 3.4000 -10.6174 C 0 0 0 0 0 0 5.8791 3.3119 -11.5351 O 0 0 0 0 0 0 3.8071 2.9621 -10.6969 N 0 0 0 0 0 0 3.1918 2.3422 -11.8666 C 0 0 0 0 0 0 3.6305 0.8790 -12.0498 C 0 0 0 0 0 0 2.9835 0.2390 -13.2634 C 0 0 0 0 0 0 3.6951 0.0838 -14.4677 C 0 0 0 0 0 0 3.0438 -0.5090 -15.5629 C 0 0 0 0 0 0 1.7090 -0.9203 -15.4103 C 0 0 0 0 0 0 1.0821 -0.7201 -14.1687 C 0 0 0 0 0 0 1.7011 -0.1505 -13.1156 N 0 0 0 0 0 0 2.7811 4.1313 -0.0295 C 0 0 0 0 0 0 1.4158 3.4622 -0.0278 C 0 0 0 0 0 0 1.2595 2.1626 0.5013 C 0 0 0 0 0 0 -0.0043 1.5415 0.4909 C 0 0 0 0 0 0 -1.1180 2.2176 -0.0432 C 0 0 0 0 0 0 -0.9678 3.5159 -0.5671 C 0 0 0 0 0 0 0.2956 4.1377 -0.5584 C 0 0 0 0 0 0 5.9746 3.2341 -0.5279 H 0 0 0 0 0 0 7.0585 1.8848 -0.8653 H 0 0 0 0 0 0 6.6012 2.9867 -2.1631 H 0 0 0 0 0 0 6.0166 -0.2371 -1.0445 H 0 0 0 0 0 0 4.0774 -1.6733 -1.6013 H 0 0 0 0 0 0 1.9837 -0.6600 -2.4890 H 0 0 0 0 0 0 1.8307 1.7948 -2.8107 H 0 0 0 0 0 0 3.7015 5.4681 -5.9655 H 0 0 0 0 0 0 5.3615 5.8125 -5.4730 H 0 0 0 0 0 0 7.5432 4.6072 -9.3796 H 0 0 0 0 0 0 3.2637 3.1079 -9.8552 H 0 0 0 0 0 0 2.1079 2.3897 -11.7558 H 0 0 0 0 0 0 3.4386 2.9191 -12.7598 H 0 0 0 0 0 0 4.7146 0.8171 -12.1521 H 0 0 0 0 0 0 3.3704 0.2942 -11.1667 H 0 0 0 0 0 0 4.7205 0.4143 -14.5530 H 0 0 0 0 0 0 3.5587 -0.6447 -16.5027 H 0 0 0 0 0 0 1.1729 -1.3801 -16.2268 H 0 0 0 0 0 0 0.0566 -1.0231 -14.0170 H 0 0 0 0 0 0 2.7230 5.0444 0.5638 H 0 0 0 0 0 0 3.5192 3.4936 0.4573 H 0 0 0 0 0 0 2.1085 1.6298 0.9057 H 0 0 0 0 0 0 -0.1191 0.5447 0.8917 H 0 0 0 0 0 0 -2.0876 1.7409 -0.0508 H 0 0 0 0 0 0 -1.8219 4.0358 -0.9769 H 0 0 0 0 0 0 0.4041 5.1336 -0.9663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 31 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 45 1 0 0 0 14 46 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 18 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00963781 > -20.1309 > 0.000105687 > 1 $$$$ ZINC00963814 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.5519 -2.7519 11.8235 C 0 0 0 0 0 0 -1.4430 -1.5002 11.8301 C 0 0 1 0 0 0 -2.0470 -1.5121 12.7402 H 0 0 0 0 0 0 -0.5968 -0.2348 11.8454 C 0 0 0 0 0 0 -0.0034 0.2543 10.6592 C 0 0 0 0 0 0 0.7809 1.4239 10.6870 C 0 0 0 0 0 0 0.9807 2.1099 11.9001 C 0 0 0 0 0 0 0.3985 1.6238 13.0863 C 0 0 0 0 0 0 -0.3858 0.4541 13.0591 C 0 0 0 0 0 0 -2.3483 -1.5099 10.6917 N 0 0 0 0 0 0 -3.5145 -2.1520 10.6066 C 0 0 0 0 0 0 -3.9718 -2.8757 11.4896 O 0 0 0 0 0 0 -4.2023 -1.8961 9.3141 C 0 0 0 0 0 0 -5.3968 -2.4245 8.9026 C 0 0 0 0 0 0 -5.6877 -1.9522 7.6495 O 0 0 0 0 0 0 -4.6401 -1.1384 7.3431 C 0 0 0 0 0 0 -3.7211 -1.0633 8.3060 N 0 0 0 0 0 0 -4.6207 -0.4504 6.0230 C 0 0 0 0 0 0 -3.4092 -1.2511 4.9311 S 0 0 0 0 0 0 -3.5609 -0.1787 3.5432 C 0 0 0 0 0 0 -4.4562 0.8091 3.4175 N 0 0 0 0 0 0 -4.2223 1.3925 2.1770 N 0 0 0 0 0 0 -3.2017 0.7151 1.6394 C 0 0 0 0 0 0 -2.7799 -0.2626 2.4567 N 0 0 0 0 0 0 -1.7306 -1.1746 2.2268 C 0 0 0 0 0 0 -1.9695 -2.3505 1.4852 C 0 0 0 0 0 0 -0.9158 -3.2532 1.2420 C 0 0 0 0 0 0 0.3745 -2.9813 1.7379 C 0 0 0 0 0 0 0.6124 -1.8074 2.4796 C 0 0 0 0 0 0 -0.4395 -0.9042 2.7262 C 0 0 0 0 0 0 -2.5982 1.0100 0.2991 C 0 0 0 0 0 0 -1.2117 1.6270 0.3916 C 0 0 0 0 0 0 -0.0925 0.9506 -0.1407 C 0 0 0 0 0 0 1.1916 1.5203 -0.0414 C 0 0 0 0 0 0 1.3623 2.7695 0.5855 C 0 0 0 0 0 0 0.2481 3.4496 1.1137 C 0 0 0 0 0 0 -1.0362 2.8804 1.0163 C 0 0 0 0 0 0 0.1075 -2.7629 12.6917 H 0 0 0 0 0 0 -1.1496 -3.6635 11.8558 H 0 0 0 0 0 0 0.0740 -2.7928 10.9317 H 0 0 0 0 0 0 -0.1391 -0.2682 9.7233 H 0 0 0 0 0 0 1.2314 1.7937 9.7772 H 0 0 0 0 0 0 1.5823 3.0071 11.9213 H 0 0 0 0 0 0 0.5535 2.1484 14.0180 H 0 0 0 0 0 0 -0.8273 0.0892 13.9754 H 0 0 0 0 0 0 -2.1403 -0.9307 9.8898 H 0 0 0 0 0 0 -6.0984 -3.1057 9.3619 H 0 0 0 0 0 0 -4.3589 0.5970 6.1735 H 0 0 0 0 0 0 -5.6153 -0.4908 5.5782 H 0 0 0 0 0 0 -2.9582 -2.5651 1.1056 H 0 0 0 0 0 0 -1.0978 -4.1563 0.6774 H 0 0 0 0 0 0 1.1824 -3.6749 1.5520 H 0 0 0 0 0 0 1.6020 -1.5975 2.8591 H 0 0 0 0 0 0 -0.2509 -0.0000 3.2877 H 0 0 0 0 0 0 -3.2520 1.6983 -0.2377 H 0 0 0 0 0 0 -2.5701 0.0913 -0.2869 H 0 0 0 0 0 0 -0.2091 -0.0130 -0.6161 H 0 0 0 0 0 0 2.0466 0.9975 -0.4452 H 0 0 0 0 0 0 2.3476 3.2065 0.6611 H 0 0 0 0 0 0 0.3781 4.4084 1.5948 H 0 0 0 0 0 0 -1.8869 3.4063 1.4283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 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 48 1 0 0 0 18 49 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 23 31 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00963814 > 2_S_10_4_1_3 > 7.01643 > 0.000112931 > 1 > 2_S_10_4_1_3 $$$$ ZINC00963815 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.8480 -0.3467 12.9040 C 0 0 0 0 0 0 -1.4357 -1.3463 11.8126 C 0 0 2 0 0 0 -1.4472 -2.3503 12.2431 H 0 0 0 0 0 0 -0.0215 -1.0620 11.3256 C 0 0 0 0 0 0 0.2306 -0.0272 10.3960 C 0 0 0 0 0 0 1.5441 0.2289 9.9567 C 0 0 0 0 0 0 2.6143 -0.5441 10.4459 C 0 0 0 0 0 0 2.3707 -1.5714 11.3773 C 0 0 0 0 0 0 1.0573 -1.8278 11.8171 C 0 0 0 0 0 0 -2.3843 -1.3206 10.7103 N 0 0 0 0 0 0 -3.5448 -1.9749 10.6427 C 0 0 0 0 0 0 -3.9994 -2.6724 11.5478 O 0 0 0 0 0 0 -4.2284 -1.7706 9.3388 C 0 0 0 0 0 0 -5.4077 -2.3370 8.9339 C 0 0 0 0 0 0 -5.6983 -1.9083 7.6652 O 0 0 0 0 0 0 -4.6662 -1.0809 7.3431 C 0 0 0 0 0 0 -3.7587 -0.9549 8.3116 N 0 0 0 0 0 0 -4.6485 -0.4341 6.0024 C 0 0 0 0 0 0 -3.4335 -1.2650 4.9378 S 0 0 0 0 0 0 -3.5603 -0.2161 3.5298 C 0 0 0 0 0 0 -4.4577 0.7647 3.3691 N 0 0 0 0 0 0 -4.1994 1.3302 2.1251 N 0 0 0 0 0 0 -3.1638 0.6499 1.6207 C 0 0 0 0 0 0 -2.7556 -0.3132 2.4619 N 0 0 0 0 0 0 -1.6967 -1.2230 2.2693 C 0 0 0 0 0 0 -1.9024 -2.3921 1.5073 C 0 0 0 0 0 0 -0.8385 -3.2920 1.3013 C 0 0 0 0 0 0 0.4290 -3.0243 1.8551 C 0 0 0 0 0 0 0.6337 -1.8573 2.6172 C 0 0 0 0 0 0 -0.4284 -0.9567 2.8262 C 0 0 0 0 0 0 -2.5310 0.9287 0.2905 C 0 0 0 0 0 0 -1.1479 1.5491 0.4067 C 0 0 0 0 0 0 -0.0131 0.8584 -0.0712 C 0 0 0 0 0 0 1.2674 1.4319 0.0504 C 0 0 0 0 0 0 1.4189 2.6991 0.6453 C 0 0 0 0 0 0 0.2891 3.3933 1.1194 C 0 0 0 0 0 0 -0.9916 2.8202 0.9998 C 0 0 0 0 0 0 -2.8438 -0.5693 13.2888 H 0 0 0 0 0 0 -1.1565 -0.3850 13.7461 H 0 0 0 0 0 0 -1.8548 0.6765 12.5276 H 0 0 0 0 0 0 -0.5794 0.5812 10.0207 H 0 0 0 0 0 0 1.7308 1.0207 9.2457 H 0 0 0 0 0 0 3.6218 -0.3473 10.1091 H 0 0 0 0 0 0 3.1918 -2.1633 11.7552 H 0 0 0 0 0 0 0.8817 -2.6179 12.5330 H 0 0 0 0 0 0 -2.1431 -0.8264 9.8622 H 0 0 0 0 0 0 -6.0972 -3.0210 9.4071 H 0 0 0 0 0 0 -4.3894 0.6180 6.1213 H 0 0 0 0 0 0 -5.6423 -0.4906 5.5577 H 0 0 0 0 0 0 -2.8737 -2.6038 1.0837 H 0 0 0 0 0 0 -0.9952 -4.1901 0.7213 H 0 0 0 0 0 0 1.2446 -3.7161 1.6982 H 0 0 0 0 0 0 1.6056 -1.6511 3.0419 H 0 0 0 0 0 0 -0.2650 -0.0582 3.4044 H 0 0 0 0 0 0 -3.1737 1.6089 -0.2696 H 0 0 0 0 0 0 -2.4884 0.0029 -0.2833 H 0 0 0 0 0 0 -0.1151 -0.1190 -0.5211 H 0 0 0 0 0 0 2.1343 0.8981 -0.3114 H 0 0 0 0 0 0 2.4014 3.1390 0.7381 H 0 0 0 0 0 0 0.4044 4.3657 1.5762 H 0 0 0 0 0 0 -1.8545 3.3567 1.3706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 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 48 1 0 0 0 18 49 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 23 31 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00963815 > 2_R_10_4_1_3 > 7.02904 > 0.000111326 > 1 > 2_R_10_4_1_3 $$$$ ZINC00963824 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.6565 12.1083 4.4569 C 0 0 0 0 0 0 -2.2329 12.0487 3.1153 C 0 0 0 0 0 0 -2.9344 11.2526 2.1894 C 0 0 0 0 0 0 -4.0619 10.5105 2.6020 C 0 0 0 0 0 0 -4.4860 10.5770 3.9470 C 0 0 0 0 0 0 -3.7829 11.3725 4.8722 C 0 0 0 0 0 0 -4.8097 9.6426 1.6025 C 0 0 0 0 0 0 -3.9644 8.5476 1.0243 C 0 0 0 0 0 0 -3.5117 8.5234 -0.2343 N 0 0 0 0 0 0 -2.7694 7.3533 -0.3503 N 0 0 0 0 0 0 -2.8261 6.7519 0.8448 C 0 0 0 0 0 0 -3.5615 7.4657 1.7090 N 0 0 0 0 0 0 -3.8445 7.1514 3.0532 C 0 0 0 0 0 0 -5.0374 6.4742 3.3818 C 0 0 0 0 0 0 -5.3263 6.1742 4.7274 C 0 0 0 0 0 0 -4.4257 6.5511 5.7432 C 0 0 0 0 0 0 -3.2338 7.2264 5.4144 C 0 0 0 0 0 0 -2.9411 7.5254 4.0698 C 0 0 0 0 0 0 -2.0550 5.2242 1.2593 S 0 0 0 0 0 0 -1.3026 4.8555 -0.3526 C 0 0 0 0 0 0 -0.5847 3.5532 -0.2851 C 0 0 0 0 0 0 -1.1177 2.3326 -0.3461 N 0 0 0 0 0 0 -0.0310 1.4701 -0.2197 C 0 0 0 0 0 0 1.1055 2.2244 -0.0973 C 0 0 0 0 0 0 0.7687 3.5519 -0.1362 O 0 0 0 0 0 0 -0.1163 -0.0142 -0.2179 C 0 0 0 0 0 0 0.8618 -0.7527 -0.1190 O 0 0 0 0 0 0 -1.3712 -0.4555 -0.3264 N 0 0 0 0 0 0 -1.7825 -1.8555 -0.3699 C 0 0 0 0 0 0 -1.7519 -2.5158 1.0194 C 0 0 0 0 0 0 -2.1873 -3.9680 0.9685 C 0 0 0 0 0 0 -1.2420 -5.0102 0.9989 C 0 0 0 0 0 0 -1.7009 -6.3373 0.9414 C 0 0 0 0 0 0 -3.0841 -6.5680 0.8541 C 0 0 0 0 0 0 -3.9495 -5.4611 0.8271 C 0 0 0 0 0 0 -3.5149 -4.1864 0.8801 N 0 0 0 0 0 0 -2.1174 12.7188 5.1669 H 0 0 0 0 0 0 -1.3688 12.6132 2.7955 H 0 0 0 0 0 0 -2.6006 11.2081 1.1615 H 0 0 0 0 0 0 -5.3436 10.0099 4.2803 H 0 0 0 0 0 0 -4.1070 11.4168 5.9020 H 0 0 0 0 0 0 -5.1695 10.2755 0.7906 H 0 0 0 0 0 0 -5.6932 9.2015 2.0642 H 0 0 0 0 0 0 -5.7296 6.1800 2.6059 H 0 0 0 0 0 0 -6.2377 5.6519 4.9807 H 0 0 0 0 0 0 -4.6474 6.3195 6.7754 H 0 0 0 0 0 0 -2.5431 7.5168 6.1928 H 0 0 0 0 0 0 -2.0300 8.0520 3.8225 H 0 0 0 0 0 0 -0.5999 5.6415 -0.6302 H 0 0 0 0 0 0 -2.0705 4.7988 -1.1242 H 0 0 0 0 0 0 2.1490 1.9709 0.0213 H 0 0 0 0 0 0 -2.0639 0.2793 -0.3989 H 0 0 0 0 0 0 -2.7916 -1.9090 -0.7801 H 0 0 0 0 0 0 -1.1378 -2.4060 -1.0576 H 0 0 0 0 0 0 -0.7490 -2.4611 1.4443 H 0 0 0 0 0 0 -2.4074 -1.9790 1.7062 H 0 0 0 0 0 0 -0.1841 -4.7983 1.0631 H 0 0 0 0 0 0 -1.0044 -7.1626 0.9629 H 0 0 0 0 0 0 -3.4776 -7.5723 0.8081 H 0 0 0 0 0 0 -5.0181 -5.6021 0.7592 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 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 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC00963824 > -17.2105 > 0.000108181 > 1 $$$$ ZINC00963836 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.1498 -1.3926 14.8976 C 0 0 0 0 0 0 0.1098 -1.5186 13.7990 C 0 0 0 0 0 0 0.2833 -0.8053 12.5959 C 0 0 0 0 0 0 -0.6674 -0.9066 11.5638 C 0 0 0 0 0 0 -1.8068 -1.7226 11.7161 C 0 0 0 0 0 0 -1.9807 -2.4379 12.9252 C 0 0 0 0 0 0 -1.0300 -2.3400 13.9638 C 0 0 0 0 0 0 -1.2495 -3.1222 15.2468 C 0 0 0 0 0 0 -2.7178 -1.7672 10.6266 N 0 0 0 0 0 0 -3.8556 -2.4543 10.4550 C 0 0 0 0 0 0 -4.3642 -3.2337 11.2595 O 0 0 0 0 0 0 -4.4621 -2.1666 9.1278 C 0 0 0 0 0 0 -5.6054 -2.7189 8.6139 C 0 0 0 0 0 0 -5.8293 -2.2052 7.3635 O 0 0 0 0 0 0 -4.7956 -1.3429 7.1616 C 0 0 0 0 0 0 -3.9469 -1.2750 8.1881 N 0 0 0 0 0 0 -4.7140 -0.6021 5.8728 C 0 0 0 0 0 0 -3.4510 -1.3599 4.8094 S 0 0 0 0 0 0 -3.5560 -0.2495 3.4471 C 0 0 0 0 0 0 -4.4308 0.7576 3.3302 N 0 0 0 0 0 0 -4.1623 1.3684 2.1100 N 0 0 0 0 0 0 -3.1433 0.6866 1.5747 C 0 0 0 0 0 0 -2.7551 -0.3193 2.3743 N 0 0 0 0 0 0 -1.7182 -1.2445 2.1406 C 0 0 0 0 0 0 -1.9636 -2.3956 1.3631 C 0 0 0 0 0 0 -0.9220 -3.3113 1.1166 C 0 0 0 0 0 0 0.3629 -3.0770 1.6450 C 0 0 0 0 0 0 0.6072 -1.9278 2.4223 C 0 0 0 0 0 0 -0.4327 -1.0117 2.6723 C 0 0 0 0 0 0 -2.5086 1.0046 0.2543 C 0 0 0 0 0 0 -1.1137 1.5943 0.3891 C 0 0 0 0 0 0 0.0041 0.9108 -0.1367 C 0 0 0 0 0 0 1.2956 1.4549 0.0018 C 0 0 0 0 0 0 1.4752 2.6858 0.6616 C 0 0 0 0 0 0 0.3625 3.3731 1.1835 C 0 0 0 0 0 0 -0.9293 2.8294 1.0469 C 0 0 0 0 0 0 1.5870 -2.3656 15.1224 H 0 0 0 0 0 0 1.9586 -0.7221 14.6063 H 0 0 0 0 0 0 0.6979 -0.9958 15.8068 H 0 0 0 0 0 0 1.1486 -0.1740 12.4560 H 0 0 0 0 0 0 -0.5109 -0.3495 10.6516 H 0 0 0 0 0 0 -2.8412 -3.0704 13.0784 H 0 0 0 0 0 0 -0.4264 -3.8165 15.4162 H 0 0 0 0 0 0 -1.3167 -2.4464 16.0993 H 0 0 0 0 0 0 -2.1719 -3.7023 15.2079 H 0 0 0 0 0 0 -2.5100 -1.2005 9.8147 H 0 0 0 0 0 0 -6.3097 -3.4435 8.9966 H 0 0 0 0 0 0 -4.4615 0.4386 6.0765 H 0 0 0 0 0 0 -5.6863 -0.6249 5.3801 H 0 0 0 0 0 0 -2.9482 -2.5814 0.9586 H 0 0 0 0 0 0 -1.1091 -4.1957 0.5247 H 0 0 0 0 0 0 1.1614 -3.7807 1.4566 H 0 0 0 0 0 0 1.5926 -1.7469 2.8270 H 0 0 0 0 0 0 -0.2388 -0.1265 3.2615 H 0 0 0 0 0 0 -3.1397 1.7177 -0.2772 H 0 0 0 0 0 0 -2.4848 0.1007 -0.3545 H 0 0 0 0 0 0 -0.1195 -0.0392 -0.6371 H 0 0 0 0 0 0 2.1495 0.9265 -0.3971 H 0 0 0 0 0 0 2.4662 3.1032 0.7673 H 0 0 0 0 0 0 0.4993 4.3178 1.6898 H 0 0 0 0 0 0 -1.7789 3.3605 1.4543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 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 47 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 48 1 0 0 0 17 49 1 0 0 0 18 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 2 0 0 0 22 23 1 0 0 0 22 30 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 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00963836 > 20.9398 > 0.000117936 > 1 $$$$ ZINC00963926 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -9.1927 -0.0970 -0.7934 C 0 0 0 0 0 0 -8.4011 0.0209 0.3785 O 0 0 0 0 0 0 -7.1216 0.5241 0.2614 C 0 0 0 0 0 0 -6.5540 0.9433 -0.9679 C 0 0 0 0 0 0 -5.2420 1.4477 -1.0166 C 0 0 0 0 0 0 -4.4783 1.5421 0.1616 C 0 0 0 0 0 0 -5.0348 1.1258 1.3874 C 0 0 0 0 0 0 -6.3561 0.6151 1.4473 C 0 0 0 0 0 0 -6.9578 0.1912 2.6146 O 0 0 0 0 0 0 -6.2092 0.2374 3.8192 C 0 0 0 0 0 0 -3.0619 2.0822 0.1115 C 0 0 0 0 0 0 -2.0255 0.9640 -0.0667 C 0 0 0 0 0 0 -0.6767 1.5075 -0.1082 N 0 0 0 0 0 0 0.4392 0.7838 -0.2071 C 0 0 0 0 0 0 0.4568 -0.4432 -0.2756 O 0 0 0 0 0 0 1.6629 1.6282 -0.2200 C 0 0 0 0 0 0 2.9590 1.1901 -0.2806 C 0 0 0 0 0 0 3.7990 2.2724 -0.2630 O 0 0 0 0 0 0 2.9654 3.3465 -0.1936 C 0 0 0 0 0 0 1.6726 3.0208 -0.1693 N 0 0 0 0 0 0 3.5523 4.7137 -0.1440 C 0 0 0 0 0 0 3.5074 5.3380 1.5620 S 0 0 0 0 0 0 4.2206 6.9256 1.2835 C 0 0 0 0 0 0 4.6499 7.3767 0.1020 N 0 0 0 0 0 0 5.1072 8.6671 0.3275 N 0 0 0 0 0 0 4.9383 8.9158 1.6342 C 0 0 0 0 0 0 4.3869 7.8481 2.2443 N 0 0 0 0 0 0 4.0124 7.7342 3.6020 C 0 0 0 0 0 0 2.9911 8.5576 4.1235 C 0 0 0 0 0 0 2.6284 8.4569 5.4806 C 0 0 0 0 0 0 3.2832 7.5338 6.3191 C 0 0 0 0 0 0 4.3021 6.7108 5.8012 C 0 0 0 0 0 0 4.6682 6.8107 4.4449 C 0 0 0 0 0 0 5.3053 10.1919 2.2506 C 0 0 0 0 0 0 5.9641 10.2406 3.5000 C 0 0 0 0 0 0 6.2983 11.4796 4.0813 C 0 0 0 0 0 0 5.9810 12.6789 3.4152 C 0 0 0 0 0 0 5.3322 12.6387 2.1662 C 0 0 0 0 0 0 4.9971 11.3992 1.5864 C 0 0 0 0 0 0 -8.7334 -0.7695 -1.5190 H 0 0 0 0 0 0 -10.1647 -0.5129 -0.5288 H 0 0 0 0 0 0 -9.3658 0.8750 -1.2571 H 0 0 0 0 0 0 -7.1067 0.8874 -1.8924 H 0 0 0 0 0 0 -4.8265 1.7598 -1.9641 H 0 0 0 0 0 0 -4.4278 1.2053 2.2756 H 0 0 0 0 0 0 -6.8215 -0.1435 4.6364 H 0 0 0 0 0 0 -5.3165 -0.3864 3.7584 H 0 0 0 0 0 0 -5.9226 1.2592 4.0714 H 0 0 0 0 0 0 -2.8631 2.6380 1.0291 H 0 0 0 0 0 0 -2.9845 2.8014 -0.7053 H 0 0 0 0 0 0 -2.2188 0.4121 -0.9883 H 0 0 0 0 0 0 -2.0998 0.2466 0.7527 H 0 0 0 0 0 0 -0.5184 2.5056 -0.0597 H 0 0 0 0 0 0 3.4024 0.2061 -0.3314 H 0 0 0 0 0 0 4.5797 4.6785 -0.5072 H 0 0 0 0 0 0 2.9823 5.3698 -0.8020 H 0 0 0 0 0 0 2.4859 9.2705 3.4875 H 0 0 0 0 0 0 1.8471 9.0884 5.8785 H 0 0 0 0 0 0 3.0025 7.4559 7.3601 H 0 0 0 0 0 0 4.8021 6.0007 6.4442 H 0 0 0 0 0 0 5.4502 6.1747 4.0550 H 0 0 0 0 0 0 6.2205 9.3276 4.0169 H 0 0 0 0 0 0 6.8012 11.5096 5.0372 H 0 0 0 0 0 0 6.2396 13.6294 3.8597 H 0 0 0 0 0 0 5.0934 13.5578 1.6507 H 0 0 0 0 0 0 4.5024 11.3718 0.6255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 53 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 17 54 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 55 1 0 0 0 21 56 1 0 0 0 22 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 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC00963926 > 26.3457 > 0.000103674 > 1 $$$$ ZINC00963932 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -9.1638 0.0220 -0.7241 C 0 0 0 0 0 0 -8.3540 0.1026 0.4385 O 0 0 0 0 0 0 -7.0704 0.5936 0.3145 C 0 0 0 0 0 0 -6.5149 1.0335 -0.9130 C 0 0 0 0 0 0 -5.1978 1.5236 -0.9690 C 0 0 0 0 0 0 -4.4168 1.5829 0.2001 C 0 0 0 0 0 0 -4.9612 1.1459 1.4241 C 0 0 0 0 0 0 -6.2875 0.6492 1.4913 C 0 0 0 0 0 0 -6.8781 0.2064 2.6572 O 0 0 0 0 0 0 -6.1128 0.2184 3.8522 C 0 0 0 0 0 0 -2.9949 2.1074 0.1420 C 0 0 0 0 0 0 -1.9739 0.9805 -0.0671 C 0 0 0 0 0 0 -0.6193 1.5088 -0.1162 N 0 0 0 0 0 0 0.4872 0.7732 -0.2323 C 0 0 0 0 0 0 0.4900 -0.4533 -0.3112 O 0 0 0 0 0 0 1.7203 1.6035 -0.2519 C 0 0 0 0 0 0 3.0101 1.1516 -0.3393 C 0 0 0 0 0 0 3.8629 2.2240 -0.3198 O 0 0 0 0 0 0 3.0429 3.3064 -0.2220 C 0 0 0 0 0 0 1.7472 2.9950 -0.1805 N 0 0 0 0 0 0 3.6461 4.6660 -0.1616 C 0 0 0 0 0 0 3.6437 5.2607 1.5557 S 0 0 0 0 0 0 4.3233 6.8623 1.2794 C 0 0 0 0 0 0 4.7938 7.3107 0.1128 N 0 0 0 0 0 0 5.2003 8.6187 0.3420 N 0 0 0 0 0 0 4.9615 8.8767 1.6359 C 0 0 0 0 0 0 4.4300 7.7951 2.2344 N 0 0 0 0 0 0 3.9838 7.6901 3.5677 C 0 0 0 0 0 0 4.6843 6.8864 4.4934 C 0 0 0 0 0 0 4.2355 6.7961 5.8257 C 0 0 0 0 0 0 3.0891 7.5069 6.2332 C 0 0 0 0 0 0 2.3893 8.3065 5.3076 C 0 0 0 0 0 0 2.8338 8.3980 3.9752 C 0 0 0 0 0 0 2.1550 9.1656 3.0898 F 0 0 0 0 0 0 5.2498 10.1687 2.2576 C 0 0 0 0 0 0 5.9082 10.2474 3.5054 C 0 0 0 0 0 0 6.1679 11.5005 4.0946 C 0 0 0 0 0 0 5.7742 12.6826 3.4383 C 0 0 0 0 0 0 5.1240 12.6115 2.1912 C 0 0 0 0 0 0 4.8644 11.3580 1.6029 C 0 0 0 0 0 0 -9.3311 1.0066 -1.1626 H 0 0 0 0 0 0 -8.7235 -0.6391 -1.4717 H 0 0 0 0 0 0 -10.1372 -0.3879 -0.4550 H 0 0 0 0 0 0 -7.0810 1.0046 -1.8306 H 0 0 0 0 0 0 -4.7919 1.8520 -1.9151 H 0 0 0 0 0 0 -4.3411 1.1986 2.3052 H 0 0 0 0 0 0 -5.8112 1.2312 4.1222 H 0 0 0 0 0 0 -6.7184 -0.1732 4.6693 H 0 0 0 0 0 0 -5.2282 -0.4139 3.7658 H 0 0 0 0 0 0 -2.7790 2.6453 1.0664 H 0 0 0 0 0 0 -2.9185 2.8394 -0.6635 H 0 0 0 0 0 0 -2.1846 0.4463 -0.9954 H 0 0 0 0 0 0 -2.0470 0.2503 0.7412 H 0 0 0 0 0 0 -0.4494 2.5047 -0.0619 H 0 0 0 0 0 0 3.4412 0.1635 -0.4118 H 0 0 0 0 0 0 4.6649 4.6270 -0.5476 H 0 0 0 0 0 0 3.0689 5.3395 -0.7954 H 0 0 0 0 0 0 5.5622 6.3372 4.1843 H 0 0 0 0 0 0 4.7694 6.1791 6.5350 H 0 0 0 0 0 0 2.7437 7.4372 7.2550 H 0 0 0 0 0 0 1.5087 8.8513 5.6145 H 0 0 0 0 0 0 6.2238 9.3476 4.0120 H 0 0 0 0 0 0 6.6723 11.5558 5.0486 H 0 0 0 0 0 0 5.9743 13.6443 3.8888 H 0 0 0 0 0 0 4.8245 13.5175 1.6842 H 0 0 0 0 0 0 4.3655 11.3050 0.6452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 54 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 17 55 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 56 1 0 0 0 21 57 1 0 0 0 22 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 2 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC00963932 > 16.1979 > 8.48147e-05 > 1 $$$$ ZINC00964440 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -5.3448 -1.3893 2.5539 C 0 0 0 0 0 0 -4.0180 -0.9436 1.9750 C 0 0 0 0 0 0 -3.8665 -0.7826 0.5819 C 0 0 0 0 0 0 -2.6369 -0.3492 0.0502 C 0 0 0 0 0 0 -1.5540 -0.0762 0.9113 C 0 0 0 0 0 0 -1.7024 -0.2409 2.3042 C 0 0 0 0 0 0 -2.9335 -0.6724 2.8340 C 0 0 0 0 0 0 -0.3231 0.3633 0.3827 N 0 0 0 0 0 0 0.8106 -0.3435 0.2663 C 0 0 0 0 0 0 1.7941 0.3919 -0.2608 N 0 0 0 0 0 0 1.2453 1.6484 -0.4968 N 0 0 0 0 0 0 -0.0291 1.5830 -0.0924 C 0 0 0 0 0 0 -1.1870 2.9048 -0.1564 S 0 0 0 0 0 0 -0.0065 4.2841 -0.2754 C 0 0 0 0 0 0 -0.7039 5.5859 -0.0667 C 0 0 0 0 0 0 -1.6614 5.8593 0.8198 N 0 0 0 0 0 0 -1.9655 7.2018 0.6103 C 0 0 0 0 0 0 -1.1515 7.6760 -0.3836 C 0 0 0 0 0 0 -0.3460 6.6580 -0.8262 O 0 0 0 0 0 0 -3.0000 7.9584 1.3620 C 0 0 0 0 0 0 -3.1473 9.1749 1.2729 O 0 0 0 0 0 0 -3.7528 7.1409 2.1021 N 0 0 0 0 0 0 -4.7782 7.4260 3.1024 C 0 0 1 0 0 0 -5.6965 7.5541 2.5273 H 0 0 0 0 0 0 -4.9753 6.2014 4.0219 C 0 0 0 0 0 0 -5.1370 4.8919 3.2635 C 0 0 0 0 0 0 -6.4095 4.5006 2.7960 C 0 0 0 0 0 0 -6.5600 3.3021 2.0718 C 0 0 0 0 0 0 -5.4389 2.4913 1.8107 C 0 0 0 0 0 0 -4.1686 2.8757 2.2791 C 0 0 0 0 0 0 -4.0169 4.0705 3.0079 C 0 0 0 0 0 0 -4.5749 8.6987 3.9211 C 0 0 0 0 0 0 -3.3490 8.9387 4.5814 C 0 0 0 0 0 0 -3.1722 10.1037 5.3526 C 0 0 0 0 0 0 -4.2217 11.0343 5.4728 C 0 0 0 0 0 0 -5.4474 10.7993 4.8210 C 0 0 0 0 0 0 -5.6242 9.6344 4.0490 C 0 0 0 0 0 0 0.9443 -1.7732 0.6751 C 0 0 0 0 0 0 -5.1927 -2.1446 3.3255 H 0 0 0 0 0 0 -5.8626 -0.5404 3.0018 H 0 0 0 0 0 0 -5.9900 -1.8171 1.7861 H 0 0 0 0 0 0 -4.6931 -0.9821 -0.0850 H 0 0 0 0 0 0 -2.5304 -0.2195 -1.0174 H 0 0 0 0 0 0 -0.8787 -0.0270 2.9700 H 0 0 0 0 0 0 -3.0450 -0.7860 3.9030 H 0 0 0 0 0 0 0.7669 4.1826 0.4859 H 0 0 0 0 0 0 0.4783 4.2790 -1.2518 H 0 0 0 0 0 0 -1.0477 8.6447 -0.8505 H 0 0 0 0 0 0 -3.4951 6.1687 1.9788 H 0 0 0 0 0 0 -4.1259 6.1061 4.6998 H 0 0 0 0 0 0 -5.8473 6.3554 4.6590 H 0 0 0 0 0 0 -7.2745 5.1205 2.9841 H 0 0 0 0 0 0 -7.5346 3.0076 1.7106 H 0 0 0 0 0 0 -5.5495 1.5760 1.2480 H 0 0 0 0 0 0 -3.3083 2.2563 2.0708 H 0 0 0 0 0 0 -3.0332 4.3578 3.3523 H 0 0 0 0 0 0 -2.5379 8.2312 4.4893 H 0 0 0 0 0 0 -2.2294 10.2854 5.8476 H 0 0 0 0 0 0 -4.0848 11.9304 6.0605 H 0 0 0 0 0 0 -6.2513 11.5157 4.9092 H 0 0 0 0 0 0 -6.5677 9.4674 3.5504 H 0 0 0 0 0 0 0.1609 -2.3731 0.2121 H 0 0 0 0 0 0 1.9123 -2.1647 0.3615 H 0 0 0 0 0 0 0.8673 -1.8623 1.7583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 12 1 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 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 46 1 0 0 0 14 47 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 18 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00964440 > 23_S_22_32_25_24 > -4.37464 > 6.82198e-05 > 1 > 23_S_22_32_25_24 $$$$ ZINC00964441 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.9428 -1.0677 4.0795 C 0 0 0 0 0 0 -1.4040 -0.4355 2.8131 C 0 0 0 0 0 0 -2.1873 -0.4195 1.6407 C 0 0 0 0 0 0 -1.6950 0.1880 0.4698 C 0 0 0 0 0 0 -0.4187 0.7889 0.4696 C 0 0 0 0 0 0 0.3673 0.7692 1.6411 C 0 0 0 0 0 0 -0.1241 0.1556 2.8091 C 0 0 0 0 0 0 0.0714 1.4157 -0.6959 N 0 0 0 0 0 0 1.1042 1.0250 -1.4584 C 0 0 0 0 0 0 1.3123 1.8704 -2.4722 N 0 0 0 0 0 0 0.3441 2.8609 -2.3471 N 0 0 0 0 0 0 -0.3782 2.5449 -1.2656 C 0 0 0 0 0 0 -1.7397 3.4727 -0.6503 S 0 0 0 0 0 0 -1.3021 5.0847 -1.3718 C 0 0 0 0 0 0 -2.1837 6.1609 -0.8320 C 0 0 0 0 0 0 -2.7003 6.2526 0.3939 N 0 0 0 0 0 0 -3.4352 7.4347 0.3825 C 0 0 0 0 0 0 -3.3109 8.0044 -0.8565 C 0 0 0 0 0 0 -2.5186 7.2048 -1.6397 O 0 0 0 0 0 0 -4.2186 7.9542 1.5334 C 0 0 0 0 0 0 -4.8184 9.0260 1.5075 O 0 0 0 0 0 0 -4.1759 7.1110 2.5691 N 0 0 0 0 0 0 -4.8842 7.1071 3.8485 C 0 0 2 0 0 0 -4.2083 7.6203 4.5339 H 0 0 0 0 0 0 -5.0454 5.6602 4.3631 C 0 0 0 0 0 0 -3.7649 4.8408 4.3016 C 0 0 0 0 0 0 -3.5159 3.9877 3.2044 C 0 0 0 0 0 0 -2.3244 3.2405 3.1463 C 0 0 0 0 0 0 -1.3783 3.3393 4.1838 C 0 0 0 0 0 0 -1.6243 4.1862 5.2815 C 0 0 0 0 0 0 -2.8153 4.9356 5.3408 C 0 0 0 0 0 0 -6.2185 7.8492 3.8900 C 0 0 0 0 0 0 -7.2512 7.5202 2.9835 C 0 0 0 0 0 0 -8.4878 8.1917 3.0386 C 0 0 0 0 0 0 -8.7022 9.1938 4.0039 C 0 0 0 0 0 0 -7.6789 9.5245 4.9127 C 0 0 0 0 0 0 -6.4416 8.8534 4.8570 C 0 0 0 0 0 0 1.9118 -0.2048 -1.2031 C 0 0 0 0 0 0 -1.1394 -1.5205 4.6612 H 0 0 0 0 0 0 -2.4300 -0.3117 4.6963 H 0 0 0 0 0 0 -2.6718 -1.8456 3.8505 H 0 0 0 0 0 0 -3.1719 -0.8648 1.6361 H 0 0 0 0 0 0 -2.3051 0.2032 -0.4221 H 0 0 0 0 0 0 1.3427 1.2338 1.6516 H 0 0 0 0 0 0 0.4794 0.1524 3.7055 H 0 0 0 0 0 0 -0.2675 5.3315 -1.1338 H 0 0 0 0 0 0 -1.3982 5.0469 -2.4571 H 0 0 0 0 0 0 -3.7082 8.9091 -1.2935 H 0 0 0 0 0 0 -3.5825 6.3108 2.3791 H 0 0 0 0 0 0 -5.4102 5.6735 5.3911 H 0 0 0 0 0 0 -5.8121 5.1439 3.7840 H 0 0 0 0 0 0 -4.2287 3.9076 2.3955 H 0 0 0 0 0 0 -2.1355 2.5933 2.3019 H 0 0 0 0 0 0 -0.4644 2.7661 4.1349 H 0 0 0 0 0 0 -0.8978 4.2627 6.0775 H 0 0 0 0 0 0 -2.9940 5.5848 6.1859 H 0 0 0 0 0 0 -7.0907 6.7577 2.2353 H 0 0 0 0 0 0 -9.2694 7.9418 2.3361 H 0 0 0 0 0 0 -9.6490 9.7125 4.0433 H 0 0 0 0 0 0 -7.8414 10.2970 5.6501 H 0 0 0 0 0 0 -5.6634 9.1194 5.5573 H 0 0 0 0 0 0 1.2576 -1.0594 -1.0307 H 0 0 0 0 0 0 2.5458 -0.4222 -2.0630 H 0 0 0 0 0 0 2.5479 -0.0610 -0.3303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 12 1 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 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 46 1 0 0 0 14 47 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 18 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00964441 > 23_R_22_32_25_24 > -4.33365 > 0.000118657 > 1 > 23_R_22_32_25_24 $$$$ ZINC00964509 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -3.7883 -0.7669 4.0385 C 0 0 0 0 0 0 -3.4432 -0.7062 2.5647 C 0 0 0 0 0 0 -4.3987 -1.0825 1.5979 C 0 0 0 0 0 0 -4.0875 -1.0020 0.2265 C 0 0 0 0 0 0 -2.8196 -0.5477 -0.1842 C 0 0 0 0 0 0 -1.8613 -0.1747 0.7805 C 0 0 0 0 0 0 -2.1720 -0.2553 2.1539 C 0 0 0 0 0 0 -0.5885 0.2722 0.3742 N 0 0 0 0 0 0 0.5370 -0.4520 0.2969 C 0 0 0 0 0 0 1.5695 0.2905 -0.1132 N 0 0 0 0 0 0 1.0623 1.5711 -0.3100 N 0 0 0 0 0 0 -0.2393 1.5114 -0.0018 C 0 0 0 0 0 0 -1.3670 2.8600 -0.0665 S 0 0 0 0 0 0 -0.1568 4.2133 -0.1877 C 0 0 0 0 0 0 -0.8340 5.5323 -0.0300 C 0 0 0 0 0 0 -1.7352 5.8740 0.8909 N 0 0 0 0 0 0 -2.0459 7.2016 0.6066 C 0 0 0 0 0 0 -1.2917 7.5986 -0.4651 C 0 0 0 0 0 0 -0.5185 6.5458 -0.8830 O 0 0 0 0 0 0 -3.0309 8.0173 1.3635 C 0 0 0 0 0 0 -3.1812 9.2251 1.1955 O 0 0 0 0 0 0 -3.7375 7.2591 2.2049 N 0 0 0 0 0 0 -4.7076 7.6117 3.2386 C 0 0 1 0 0 0 -5.6606 7.6685 2.7105 H 0 0 0 0 0 0 -4.8200 6.4676 4.2702 C 0 0 0 0 0 0 -4.9602 5.0916 3.6352 C 0 0 0 0 0 0 -6.2336 4.6123 3.2615 C 0 0 0 0 0 0 -6.3617 3.3557 2.6384 C 0 0 0 0 0 0 -5.2177 2.5751 2.3843 C 0 0 0 0 0 0 -3.9467 3.0466 2.7624 C 0 0 0 0 0 0 -3.8172 4.2987 3.3920 C 0 0 0 0 0 0 -4.4918 8.9557 3.9301 C 0 0 0 0 0 0 -3.2385 9.2776 4.4973 C 0 0 0 0 0 0 -3.0492 10.5095 5.1527 C 0 0 0 0 0 0 -4.1135 11.4261 5.2498 C 0 0 0 0 0 0 -5.3664 11.1099 4.6906 C 0 0 0 0 0 0 -5.5556 9.8779 4.0344 C 0 0 0 0 0 0 0.6120 -1.9050 0.6305 C 0 0 0 0 0 0 -2.9028 -0.9762 4.6395 H 0 0 0 0 0 0 -4.2068 0.1859 4.3648 H 0 0 0 0 0 0 -4.5216 -1.5492 4.2369 H 0 0 0 0 0 0 -5.3774 -1.4254 1.9035 H 0 0 0 0 0 0 -4.8239 -1.2849 -0.5117 H 0 0 0 0 0 0 -2.5870 -0.4832 -1.2376 H 0 0 0 0 0 0 -1.4381 0.0393 2.8907 H 0 0 0 0 0 0 0.5945 4.1165 0.5961 H 0 0 0 0 0 0 0.3529 4.1752 -1.1506 H 0 0 0 0 0 0 -1.2127 8.5316 -1.0043 H 0 0 0 0 0 0 -3.4856 6.2797 2.1358 H 0 0 0 0 0 0 -3.9394 6.4616 4.9140 H 0 0 0 0 0 0 -5.6694 6.6475 4.9307 H 0 0 0 0 0 0 -7.1161 5.2096 3.4408 H 0 0 0 0 0 0 -7.3368 2.9941 2.3460 H 0 0 0 0 0 0 -5.3118 1.6174 1.8936 H 0 0 0 0 0 0 -3.0684 2.4524 2.5572 H 0 0 0 0 0 0 -2.8331 4.6542 3.6640 H 0 0 0 0 0 0 -2.4161 8.5812 4.4216 H 0 0 0 0 0 0 -2.0858 10.7532 5.5762 H 0 0 0 0 0 0 -3.9673 12.3732 5.7485 H 0 0 0 0 0 0 -6.1818 11.8150 4.7610 H 0 0 0 0 0 0 -6.5204 9.6487 3.6060 H 0 0 0 0 0 0 -0.0920 -2.4683 0.0181 H 0 0 0 0 0 0 1.6171 -2.2831 0.4421 H 0 0 0 0 0 0 0.3723 -2.0615 1.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 12 1 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 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 46 1 0 0 0 14 47 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 18 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00964509 > 23_S_22_32_25_24 > -2.6252 > 8.02133e-05 > 1 > 23_S_22_32_25_24 $$$$ ZINC00964510 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.0129 0.2090 4.5979 C 0 0 0 0 0 0 -0.5616 0.1480 3.1974 C 0 0 0 0 0 0 -1.7614 -0.5545 2.9638 C 0 0 0 0 0 0 -2.3105 -0.6067 1.6681 C 0 0 0 0 0 0 -1.6634 0.0443 0.6007 C 0 0 0 0 0 0 -0.4649 0.7519 0.8302 C 0 0 0 0 0 0 0.0868 0.8006 2.1283 C 0 0 0 0 0 0 0.1825 1.4138 -0.2345 N 0 0 0 0 0 0 1.3593 1.0953 -0.7949 C 0 0 0 0 0 0 1.6860 1.9506 -1.7682 N 0 0 0 0 0 0 0.6445 2.8700 -1.8326 N 0 0 0 0 0 0 -0.2354 2.5072 -0.8913 C 0 0 0 0 0 0 -1.7454 3.3382 -0.5399 S 0 0 0 0 0 0 -1.3227 4.9576 -1.2518 C 0 0 0 0 0 0 -2.3349 5.9767 -0.8525 C 0 0 0 0 0 0 -2.8381 6.1814 0.3644 N 0 0 0 0 0 0 -3.7296 7.2388 0.2066 C 0 0 0 0 0 0 -3.7073 7.6257 -1.1069 C 0 0 0 0 0 0 -2.8253 6.8304 -1.7933 O 0 0 0 0 0 0 -4.5526 7.8180 1.3001 C 0 0 0 0 0 0 -5.2820 8.7944 1.1469 O 0 0 0 0 0 0 -4.3831 7.1408 2.4393 N 0 0 0 0 0 0 -5.0307 7.2409 3.7468 C 0 0 2 0 0 0 -4.3601 7.8761 4.3269 H 0 0 0 0 0 0 -5.0548 5.8586 4.4361 C 0 0 0 0 0 0 -3.7366 5.1040 4.3414 C 0 0 0 0 0 0 -3.5539 4.1148 3.3508 C 0 0 0 0 0 0 -2.3264 3.4339 3.2490 C 0 0 0 0 0 0 -1.2766 3.7367 4.1365 C 0 0 0 0 0 0 -1.4564 4.7183 5.1300 C 0 0 0 0 0 0 -2.6844 5.4007 5.2332 C 0 0 0 0 0 0 -6.4112 7.8930 3.7819 C 0 0 0 0 0 0 -7.4658 7.3843 2.9912 C 0 0 0 0 0 0 -8.7433 7.9746 3.0428 C 0 0 0 0 0 0 -8.9767 9.0749 3.8895 C 0 0 0 0 0 0 -7.9314 9.5850 4.6829 C 0 0 0 0 0 0 -6.6532 8.9952 4.6305 C 0 0 0 0 0 0 2.1908 -0.0737 -0.3808 C 0 0 0 0 0 0 0.9940 0.6845 4.6085 H 0 0 0 0 0 0 -0.6488 0.7799 5.2504 H 0 0 0 0 0 0 0.1185 -0.7949 5.0102 H 0 0 0 0 0 0 -2.2681 -1.0516 3.7792 H 0 0 0 0 0 0 -3.2322 -1.1428 1.4938 H 0 0 0 0 0 0 -2.0935 0.0062 -0.3901 H 0 0 0 0 0 0 1.0005 1.3505 2.3034 H 0 0 0 0 0 0 -0.3465 5.2822 -0.8916 H 0 0 0 0 0 0 -1.2766 4.8899 -2.3388 H 0 0 0 0 0 0 -4.2327 8.3929 -1.6570 H 0 0 0 0 0 0 -3.7053 6.3938 2.3312 H 0 0 0 0 0 0 -5.3280 5.9734 5.4859 H 0 0 0 0 0 0 -5.8356 5.2386 3.9936 H 0 0 0 0 0 0 -4.3466 3.8802 2.6543 H 0 0 0 0 0 0 -2.1910 2.6825 2.4842 H 0 0 0 0 0 0 -0.3342 3.2161 4.0525 H 0 0 0 0 0 0 -0.6507 4.9510 5.8110 H 0 0 0 0 0 0 -2.8115 6.1562 5.9953 H 0 0 0 0 0 0 -7.2913 6.5458 2.3330 H 0 0 0 0 0 0 -9.5422 7.5867 2.4278 H 0 0 0 0 0 0 -9.9553 9.5310 3.9256 H 0 0 0 0 0 0 -8.1090 10.4326 5.3287 H 0 0 0 0 0 0 -5.8591 9.3987 5.2415 H 0 0 0 0 0 0 1.5797 -0.9749 -0.3310 H 0 0 0 0 0 0 2.9922 -0.2382 -1.1015 H 0 0 0 0 0 0 2.6352 0.1098 0.5970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 12 1 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 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 46 1 0 0 0 14 47 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 18 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00964510 > 23_R_22_32_25_24 > -2.67521 > 9.01835e-05 > 1 > 23_R_22_32_25_24 $$$$ ZINC00965140 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.6563 -5.1666 0.4105 C 0 0 0 0 0 0 0.9877 -3.9916 1.1357 O 0 0 0 0 0 0 -0.0175 -3.0924 1.4132 C 0 0 0 0 0 0 0.3345 -1.9605 2.1754 C 0 0 0 0 0 0 -0.6255 -0.9859 2.5062 C 0 0 0 0 0 0 -1.9558 -1.1349 2.0676 C 0 0 0 0 0 0 -2.3229 -2.2624 1.3064 C 0 0 0 0 0 0 -1.3599 -3.2373 0.9809 C 0 0 0 0 0 0 -2.9150 -0.1498 2.3759 N 0 0 0 0 0 0 -3.2902 0.8883 1.6117 C 0 0 0 0 0 0 -4.2247 1.6274 2.2200 N 0 0 0 0 0 0 -4.4491 1.0212 3.4513 N 0 0 0 0 0 0 -3.6347 -0.0404 3.5017 C 0 0 0 0 0 0 -3.5095 -1.1709 4.8452 S 0 0 0 0 0 0 -4.5693 -0.2948 6.0323 C 0 0 0 0 0 0 -4.5701 -1.0181 7.3334 C 0 0 0 0 0 0 -3.6185 -1.0016 8.2667 N 0 0 0 0 0 0 -4.0937 -1.8480 9.2659 C 0 0 0 0 0 0 -5.3193 -2.3225 8.8809 C 0 0 0 0 0 0 -5.6350 -1.8043 7.6523 O 0 0 0 0 0 0 -3.3742 -2.1653 10.5275 C 0 0 0 0 0 0 -3.8363 -2.8822 11.4132 O 0 0 0 0 0 0 -2.1736 -1.5907 10.5880 N 0 0 0 0 0 0 -1.2410 -1.7107 11.6941 C 0 0 0 0 0 0 -0.0821 -0.7343 11.5797 C 0 0 0 0 0 0 1.2257 -1.1552 11.9016 C 0 0 0 0 0 0 2.3058 -0.2565 11.8012 C 0 0 0 0 0 0 2.0834 1.0693 11.3823 C 0 0 0 0 0 0 0.7797 1.4971 11.0664 C 0 0 0 0 0 0 -0.3007 0.5990 11.1663 C 0 0 0 0 0 0 -2.7276 1.1805 0.2528 C 0 0 0 0 0 0 -1.2804 1.6449 0.2917 C 0 0 0 0 0 0 -0.2696 0.8841 -0.3352 C 0 0 0 0 0 0 1.0718 1.3092 -0.2818 C 0 0 0 0 0 0 1.4082 2.4988 0.3923 C 0 0 0 0 0 0 0.4025 3.2639 1.0135 C 0 0 0 0 0 0 -0.9391 2.8387 0.9628 C 0 0 0 0 0 0 -0.0875 -5.7649 0.9386 H 0 0 0 0 0 0 0.2872 -4.9280 -0.5878 H 0 0 0 0 0 0 1.5493 -5.7804 0.2931 H 0 0 0 0 0 0 1.3549 -1.8389 2.5081 H 0 0 0 0 0 0 -0.3336 -0.1199 3.0831 H 0 0 0 0 0 0 -3.3430 -2.3852 0.9722 H 0 0 0 0 0 0 -1.6766 -4.0883 0.3979 H 0 0 0 0 0 0 -4.2009 0.7189 6.1907 H 0 0 0 0 0 0 -5.5893 -0.2297 5.6529 H 0 0 0 0 0 0 -6.0289 -2.9925 9.3445 H 0 0 0 0 0 0 -1.9196 -1.0421 9.7775 H 0 0 0 0 0 0 -1.7597 -1.5257 12.6366 H 0 0 0 0 0 0 -0.8696 -2.7360 11.7321 H 0 0 0 0 0 0 1.4077 -2.1701 12.2248 H 0 0 0 0 0 0 3.3057 -0.5844 12.0463 H 0 0 0 0 0 0 2.9119 1.7585 11.3060 H 0 0 0 0 0 0 0.6074 2.5155 10.7494 H 0 0 0 0 0 0 -1.2980 0.9420 10.9298 H 0 0 0 0 0 0 -3.3311 1.9568 -0.2189 H 0 0 0 0 0 0 -2.8274 0.2913 -0.3697 H 0 0 0 0 0 0 -0.5127 -0.0359 -0.8476 H 0 0 0 0 0 0 1.8439 0.7204 -0.7559 H 0 0 0 0 0 0 2.4377 2.8244 0.4331 H 0 0 0 0 0 0 0.6599 4.1769 1.5309 H 0 0 0 0 0 0 -1.7055 3.4286 1.4470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00965140 > 6.51056 > 9.53879e-05 > 1 $$$$ ZINC00965144 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.8957 -5.1990 0.7597 C 0 0 0 0 0 0 1.1751 -3.9743 1.4221 O 0 0 0 0 0 0 0.1363 -3.0946 1.6295 C 0 0 0 0 0 0 0.4373 -1.9094 2.3300 C 0 0 0 0 0 0 -0.5597 -0.9500 2.5874 C 0 0 0 0 0 0 -1.8761 -1.1683 2.1362 C 0 0 0 0 0 0 -2.1923 -2.3494 1.4359 C 0 0 0 0 0 0 -1.1924 -3.3089 1.1840 C 0 0 0 0 0 0 -2.8725 -0.2004 2.3721 N 0 0 0 0 0 0 -3.2467 0.7983 1.5567 C 0 0 0 0 0 0 -4.2238 1.5312 2.1023 N 0 0 0 0 0 0 -4.4788 0.9628 3.3456 N 0 0 0 0 0 0 -3.6386 -0.0728 3.4648 C 0 0 0 0 0 0 -3.5344 -1.1518 4.8520 S 0 0 0 0 0 0 -4.7129 -0.3020 5.9429 C 0 0 0 0 0 0 -4.7766 -1.0012 7.2556 C 0 0 0 0 0 0 -3.8792 -0.9539 8.2406 N 0 0 0 0 0 0 -4.4000 -1.7882 9.2277 C 0 0 0 0 0 0 -5.5950 -2.2878 8.7830 C 0 0 0 0 0 0 -5.8471 -1.7969 7.5288 O 0 0 0 0 0 0 -3.7487 -2.0731 10.5336 C 0 0 0 0 0 0 -4.2438 -2.7915 11.3994 O 0 0 0 0 0 0 -2.5676 -1.4660 10.6559 N 0 0 0 0 0 0 -1.6941 -1.5595 11.8157 C 0 0 0 0 0 0 -0.4082 -0.7496 11.6006 C 0 0 0 0 0 0 0.5210 -0.8308 12.7961 C 0 0 0 0 0 0 0.4161 0.1117 13.8408 C 0 0 0 0 0 0 1.2761 0.0327 14.9534 C 0 0 0 0 0 0 2.2431 -0.9886 15.0260 C 0 0 0 0 0 0 2.3494 -1.9317 13.9856 C 0 0 0 0 0 0 1.4899 -1.8536 12.8725 C 0 0 0 0 0 0 -2.6418 1.0572 0.2093 C 0 0 0 0 0 0 -1.2145 1.5759 0.2833 C 0 0 0 0 0 0 -0.1559 0.8360 -0.2871 C 0 0 0 0 0 0 1.1666 1.3120 -0.2016 C 0 0 0 0 0 0 1.4365 2.5316 0.4483 C 0 0 0 0 0 0 0.3829 3.2760 1.0130 C 0 0 0 0 0 0 -0.9398 2.8001 0.9301 C 0 0 0 0 0 0 0.5381 -5.0297 -0.2568 H 0 0 0 0 0 0 1.8101 -5.7883 0.6929 H 0 0 0 0 0 0 0.1618 -5.7910 1.3084 H 0 0 0 0 0 0 1.4471 -1.7346 2.6716 H 0 0 0 0 0 0 -0.3068 -0.0426 3.1173 H 0 0 0 0 0 0 -3.2015 -2.5253 1.0925 H 0 0 0 0 0 0 -1.4706 -4.2023 0.6465 H 0 0 0 0 0 0 -4.4010 0.7299 6.1049 H 0 0 0 0 0 0 -5.7050 -0.2895 5.4911 H 0 0 0 0 0 0 -6.3202 -2.9598 9.2187 H 0 0 0 0 0 0 -2.3019 -0.9126 9.8517 H 0 0 0 0 0 0 -2.2263 -1.1967 12.6969 H 0 0 0 0 0 0 -1.4530 -2.6078 12.0014 H 0 0 0 0 0 0 0.1208 -1.1090 10.7167 H 0 0 0 0 0 0 -0.6488 0.2974 11.4103 H 0 0 0 0 0 0 -0.3246 0.8972 13.7949 H 0 0 0 0 0 0 1.1933 0.7554 15.7522 H 0 0 0 0 0 0 2.9020 -1.0493 15.8800 H 0 0 0 0 0 0 3.0900 -2.7163 14.0418 H 0 0 0 0 0 0 1.5769 -2.5832 12.0801 H 0 0 0 0 0 0 -3.2534 1.7915 -0.3162 H 0 0 0 0 0 0 -2.6858 0.1409 -0.3796 H 0 0 0 0 0 0 -0.3479 -0.1061 -0.7807 H 0 0 0 0 0 0 1.9753 0.7395 -0.6329 H 0 0 0 0 0 0 2.4514 2.8965 0.5134 H 0 0 0 0 0 0 0.5892 4.2123 1.5113 H 0 0 0 0 0 0 -1.7433 3.3748 1.3705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC00965144 > 13.8224 > 9.93988e-05 > 1 $$$$ ZINC00965145 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.6654 -2.9159 11.6572 C 0 0 0 0 0 0 -1.4478 -1.5938 11.6846 C 0 0 1 0 0 0 -2.0143 -1.5479 12.6176 H 0 0 0 0 0 0 -0.4990 -0.4038 11.6527 C 0 0 0 0 0 0 0.0901 0.0202 10.4395 C 0 0 0 0 0 0 0.9698 1.1200 10.4232 C 0 0 0 0 0 0 1.2697 1.8006 11.6186 C 0 0 0 0 0 0 0.6920 1.3787 12.8312 C 0 0 0 0 0 0 -0.1878 0.2787 12.8482 C 0 0 0 0 0 0 -2.3951 -1.5359 10.5825 N 0 0 0 0 0 0 -3.6122 -2.0809 10.5482 C 0 0 0 0 0 0 -4.0918 -2.7602 11.4543 O 0 0 0 0 0 0 -4.3269 -1.7775 9.2808 C 0 0 0 0 0 0 -5.5731 -2.2139 8.9177 C 0 0 0 0 0 0 -5.8738 -1.7256 7.6731 O 0 0 0 0 0 0 -4.7792 -0.9958 7.3225 C 0 0 0 0 0 0 -3.8218 -0.9878 8.2501 N 0 0 0 0 0 0 -4.7568 -0.3159 5.9981 C 0 0 0 0 0 0 -3.5990 -1.1701 4.8884 S 0 0 0 0 0 0 -3.7219 -0.0903 3.5037 C 0 0 0 0 0 0 -4.5942 0.9176 3.3778 N 0 0 0 0 0 0 -4.3438 1.4981 2.1391 N 0 0 0 0 0 0 -3.3374 0.7989 1.6026 C 0 0 0 0 0 0 -2.9399 -0.1896 2.4194 N 0 0 0 0 0 0 -1.9107 -1.1245 2.1917 C 0 0 0 0 0 0 -2.1793 -2.3088 1.4772 C 0 0 0 0 0 0 -1.1464 -3.2350 1.2335 C 0 0 0 0 0 0 0.1679 -2.9836 1.7018 C 0 0 0 0 0 0 0.4212 -1.7957 2.4164 C 0 0 0 0 0 0 -0.6088 -0.8695 2.6655 C 0 0 0 0 0 0 1.2365 -3.8292 1.5040 O 0 0 0 0 0 0 1.0054 -5.0564 0.8277 C 0 0 0 0 0 0 -2.7259 1.0817 0.2629 C 0 0 0 0 0 0 -1.3157 1.6424 0.3550 C 0 0 0 0 0 0 -0.2288 0.9354 -0.2040 C 0 0 0 0 0 0 1.0779 1.4502 -0.1015 C 0 0 0 0 0 0 1.3036 2.6758 0.5540 C 0 0 0 0 0 0 0.2218 3.3872 1.1074 C 0 0 0 0 0 0 -1.0851 2.8725 1.0076 C 0 0 0 0 0 0 -1.3354 -3.7739 11.7232 H 0 0 0 0 0 0 -0.0812 -3.0163 10.7421 H 0 0 0 0 0 0 0.0249 -2.9753 12.4990 H 0 0 0 0 0 0 -0.1225 -0.4998 9.5166 H 0 0 0 0 0 0 1.4167 1.4401 9.4930 H 0 0 0 0 0 0 1.9446 2.6442 11.6059 H 0 0 0 0 0 0 0.9237 1.8990 13.7493 H 0 0 0 0 0 0 -0.6249 -0.0373 13.7845 H 0 0 0 0 0 0 -2.1721 -0.9801 9.7681 H 0 0 0 0 0 0 -6.3070 -2.8375 9.4074 H 0 0 0 0 0 0 -4.4498 0.7207 6.1381 H 0 0 0 0 0 0 -5.7602 -0.3178 5.5718 H 0 0 0 0 0 0 -3.1771 -2.5127 1.1165 H 0 0 0 0 0 0 -1.3884 -4.1319 0.6846 H 0 0 0 0 0 0 1.4196 -1.5928 2.7754 H 0 0 0 0 0 0 -0.3925 0.0406 3.2066 H 0 0 0 0 0 0 0.6586 -4.8898 -0.1929 H 0 0 0 0 0 0 1.9385 -5.6167 0.7709 H 0 0 0 0 0 0 0.2817 -5.6751 1.3601 H 0 0 0 0 0 0 -3.3534 1.7999 -0.2662 H 0 0 0 0 0 0 -2.7361 0.1672 -0.3302 H 0 0 0 0 0 0 -0.3869 -0.0108 -0.7016 H 0 0 0 0 0 0 1.9083 0.9029 -0.5241 H 0 0 0 0 0 0 2.3065 3.0704 0.6321 H 0 0 0 0 0 0 0.3942 4.3281 1.6101 H 0 0 0 0 0 0 -1.9105 3.4221 1.4396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 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 50 1 0 0 0 18 51 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 23 33 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 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 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC00965145 > 2_S_10_4_1_3 > 5.02295 > 8.5445e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC00965146 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.6666 -0.3802 12.7564 C 0 0 0 0 0 0 -1.3976 -1.4278 11.6653 C 0 0 2 0 0 0 -1.4838 -2.4208 12.1125 H 0 0 0 0 0 0 0.0142 -1.2841 11.1139 C 0 0 0 0 0 0 0.3204 -0.2924 10.1540 C 0 0 0 0 0 0 1.6314 -0.1676 9.6546 C 0 0 0 0 0 0 2.6456 -1.0294 10.1136 C 0 0 0 0 0 0 2.3489 -2.0141 11.0751 C 0 0 0 0 0 0 1.0379 -2.1394 11.5750 C 0 0 0 0 0 0 -2.3872 -1.3264 10.6041 N 0 0 0 0 0 0 -3.6028 -1.8759 10.5931 C 0 0 0 0 0 0 -4.0779 -2.5234 11.5245 O 0 0 0 0 0 0 -4.3204 -1.6232 9.3163 C 0 0 0 0 0 0 -5.5574 -2.0934 8.9641 C 0 0 0 0 0 0 -5.8634 -1.6496 7.7041 O 0 0 0 0 0 0 -4.7813 -0.9110 7.3337 C 0 0 0 0 0 0 -3.8282 -0.8541 8.2640 N 0 0 0 0 0 0 -4.7657 -0.2745 5.9879 C 0 0 0 0 0 0 -3.6008 -1.1546 4.9065 S 0 0 0 0 0 0 -3.7119 -0.1063 3.4971 C 0 0 0 0 0 0 -4.5902 0.8916 3.3369 N 0 0 0 0 0 0 -4.3260 1.4476 2.0898 N 0 0 0 0 0 0 -3.3064 0.7452 1.5831 C 0 0 0 0 0 0 -2.9136 -0.2227 2.4264 N 0 0 0 0 0 0 -1.8735 -1.1536 2.2338 C 0 0 0 0 0 0 -2.1145 -2.3416 1.5156 C 0 0 0 0 0 0 -1.0701 -3.2630 1.3059 C 0 0 0 0 0 0 0.2284 -3.0033 1.8123 C 0 0 0 0 0 0 0.4541 -1.8119 2.5304 C 0 0 0 0 0 0 -0.5877 -0.8903 2.7454 C 0 0 0 0 0 0 1.3068 -3.8438 1.6490 O 0 0 0 0 0 0 1.1007 -5.0773 0.9763 C 0 0 0 0 0 0 -2.6765 1.0051 0.2475 C 0 0 0 0 0 0 -1.2703 1.5741 0.3501 C 0 0 0 0 0 0 -0.1698 0.8546 -0.1643 C 0 0 0 0 0 0 1.1327 1.3778 -0.0518 C 0 0 0 0 0 0 1.3406 2.6244 0.5692 C 0 0 0 0 0 0 0.2452 3.3482 1.0782 C 0 0 0 0 0 0 -1.0576 2.8250 0.9684 C 0 0 0 0 0 0 -1.5939 0.6342 12.3637 H 0 0 0 0 0 0 -2.6613 -0.5032 13.1863 H 0 0 0 0 0 0 -0.9458 -0.4731 13.5691 H 0 0 0 0 0 0 -0.4452 0.3829 9.8007 H 0 0 0 0 0 0 1.8595 0.5914 8.9202 H 0 0 0 0 0 0 3.6512 -0.9336 9.7303 H 0 0 0 0 0 0 3.1273 -2.6743 11.4296 H 0 0 0 0 0 0 0.8213 -2.8981 12.3132 H 0 0 0 0 0 0 -2.1402 -0.8623 9.7408 H 0 0 0 0 0 0 -6.2805 -2.7161 9.4706 H 0 0 0 0 0 0 -4.4672 0.7685 6.0945 H 0 0 0 0 0 0 -5.7689 -0.2984 5.5620 H 0 0 0 0 0 0 -3.1000 -2.5520 1.1259 H 0 0 0 0 0 0 -1.2908 -4.1629 0.7529 H 0 0 0 0 0 0 1.4401 -1.6031 2.9190 H 0 0 0 0 0 0 -0.3922 0.0223 3.2902 H 0 0 0 0 0 0 0.7830 -4.9205 -0.0553 H 0 0 0 0 0 0 2.0376 -5.6338 0.9510 H 0 0 0 0 0 0 0.3646 -5.6952 1.4925 H 0 0 0 0 0 0 -3.2992 1.7099 -0.3046 H 0 0 0 0 0 0 -2.6735 0.0795 -0.3282 H 0 0 0 0 0 0 -0.3143 -0.1076 -0.6348 H 0 0 0 0 0 0 1.9734 0.8209 -0.4398 H 0 0 0 0 0 0 2.3402 3.0254 0.6552 H 0 0 0 0 0 0 0.4040 4.3049 1.5546 H 0 0 0 0 0 0 -1.8936 3.3840 1.3664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 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 50 1 0 0 0 18 51 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 23 33 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 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 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC00965146 > 2_R_10_4_1_3 > 5.05483 > 9.79065e-05 > 1 > 2_R_10_4_1_3 $$$$ ZINC00965164 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.5962 -4.6826 0.7606 C 0 0 0 0 0 0 1.6693 -3.4003 1.3663 O 0 0 0 0 0 0 0.4974 -2.7034 1.5590 C 0 0 0 0 0 0 0.5990 -1.4553 2.2055 C 0 0 0 0 0 0 -0.5448 -0.6705 2.4437 C 0 0 0 0 0 0 -1.8096 -1.1302 2.0276 C 0 0 0 0 0 0 -1.9268 -2.3770 1.3817 C 0 0 0 0 0 0 -0.7801 -3.1610 1.1487 C 0 0 0 0 0 0 -2.9544 -0.3375 2.2428 N 0 0 0 0 0 0 -3.5157 0.5312 1.3869 C 0 0 0 0 0 0 -4.5936 1.1147 1.9229 N 0 0 0 0 0 0 -4.7170 0.5858 3.2031 N 0 0 0 0 0 0 -3.7058 -0.2792 3.3516 C 0 0 0 0 0 0 -3.3833 -1.2388 4.7918 S 0 0 0 0 0 0 -4.6454 -0.5191 5.8823 C 0 0 0 0 0 0 -4.5461 -1.1300 7.2361 C 0 0 0 0 0 0 -3.6710 -0.8292 8.1958 N 0 0 0 0 0 0 -3.9905 -1.6910 9.2427 C 0 0 0 0 0 0 -5.0537 -2.4628 8.8558 C 0 0 0 0 0 0 -5.4173 -2.1179 7.5805 O 0 0 0 0 0 0 -3.2813 -1.7466 10.5482 C 0 0 0 0 0 0 -3.5944 -2.5081 11.4614 O 0 0 0 0 0 0 -2.2635 -0.8859 10.6158 N 0 0 0 0 0 0 -1.3869 -0.6902 11.7667 C 0 0 0 0 0 0 -0.3439 -1.8128 11.9030 C 0 0 0 0 0 0 0.5669 -1.6008 13.0974 C 0 0 0 0 0 0 0.3721 -2.3153 14.2942 C 0 0 0 0 0 0 1.2414 -2.0737 15.3717 C 0 0 0 0 0 0 2.2675 -1.1278 15.2097 C 0 0 0 0 0 0 2.3798 -0.4628 13.9768 C 0 0 0 0 0 0 1.5478 -0.6891 12.9408 N 0 0 0 0 0 0 -2.9953 0.8112 0.0087 C 0 0 0 0 0 0 -1.6748 1.5648 0.0092 C 0 0 0 0 0 0 -0.5179 0.9779 -0.5480 C 0 0 0 0 0 0 0.7069 1.6726 -0.5298 C 0 0 0 0 0 0 0.7798 2.9585 0.0393 C 0 0 0 0 0 0 -0.3730 3.5502 0.5904 C 0 0 0 0 0 0 -1.5979 2.8557 0.5749 C 0 0 0 0 0 0 1.2020 -4.6219 -0.2547 H 0 0 0 0 0 0 2.5974 -5.1090 0.6999 H 0 0 0 0 0 0 0.9820 -5.3667 1.3477 H 0 0 0 0 0 0 1.5678 -1.0959 2.5202 H 0 0 0 0 0 0 -0.4449 0.2885 2.9319 H 0 0 0 0 0 0 -2.8950 -2.7375 1.0654 H 0 0 0 0 0 0 -0.9072 -4.1109 0.6529 H 0 0 0 0 0 0 -4.5014 0.5582 5.9669 H 0 0 0 0 0 0 -5.6418 -0.6973 5.4773 H 0 0 0 0 0 0 -5.6131 -3.2459 9.3467 H 0 0 0 0 0 0 -2.1350 -0.3293 9.7800 H 0 0 0 0 0 0 -0.8814 0.2701 11.6596 H 0 0 0 0 0 0 -1.9858 -0.6264 12.6771 H 0 0 0 0 0 0 -0.8374 -2.7804 12.0008 H 0 0 0 0 0 0 0.2690 -1.8691 11.0026 H 0 0 0 0 0 0 -0.4296 -3.0342 14.3872 H 0 0 0 0 0 0 1.1223 -2.6039 16.3053 H 0 0 0 0 0 0 2.9566 -0.9131 16.0125 H 0 0 0 0 0 0 3.1561 0.2711 13.8183 H 0 0 0 0 0 0 -3.7343 1.4019 -0.5337 H 0 0 0 0 0 0 -2.8976 -0.1312 -0.5304 H 0 0 0 0 0 0 -0.5577 -0.0123 -0.9793 H 0 0 0 0 0 0 1.5920 1.2172 -0.9502 H 0 0 0 0 0 0 1.7198 3.4911 0.0531 H 0 0 0 0 0 0 -0.3178 4.5371 1.0272 H 0 0 0 0 0 0 -2.4780 3.3144 1.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00965164 > -19.1791 > 0.000161479 > 1 $$$$ ZINC00965180 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 1.1952 -1.3666 14.7425 C 0 0 0 0 0 0 0.1433 -1.4445 13.6555 C 0 0 0 0 0 0 0.2924 -0.6999 12.4691 C 0 0 0 0 0 0 -0.6882 -0.7719 11.4613 C 0 0 0 0 0 0 -1.8289 -1.5867 11.6242 C 0 0 0 0 0 0 -1.9758 -2.3301 12.8205 C 0 0 0 0 0 0 -0.9944 -2.2574 13.8279 C 0 0 0 0 0 0 -2.7700 -1.5994 10.5600 N 0 0 0 0 0 0 -3.9042 -2.2941 10.3955 C 0 0 0 0 0 0 -4.3785 -3.1099 11.1846 O 0 0 0 0 0 0 -4.5527 -1.9659 9.0978 C 0 0 0 0 0 0 -5.7013 -2.5170 8.5947 C 0 0 0 0 0 0 -5.9681 -1.9599 7.3717 O 0 0 0 0 0 0 -4.9540 -1.0732 7.1749 C 0 0 0 0 0 0 -4.0781 -1.0305 8.1797 N 0 0 0 0 0 0 -4.9206 -0.2822 5.9140 C 0 0 0 0 0 0 -3.6340 -0.9388 4.8120 S 0 0 0 0 0 0 -3.8060 0.2150 3.4935 C 0 0 0 0 0 0 -4.7386 1.1724 3.4139 N 0 0 0 0 0 0 -4.5088 1.8426 2.2173 N 0 0 0 0 0 0 -3.4527 1.2424 1.6570 C 0 0 0 0 0 0 -3.0041 0.2325 2.4194 N 0 0 0 0 0 0 -1.9150 -0.6208 2.1530 C 0 0 0 0 0 0 -2.1025 -1.7819 1.3770 C 0 0 0 0 0 0 -1.0104 -2.6257 1.0955 C 0 0 0 0 0 0 0.2824 -2.3143 1.5871 C 0 0 0 0 0 0 0.4543 -1.1506 2.3631 C 0 0 0 0 0 0 -0.6350 -0.3069 2.6503 C 0 0 0 0 0 0 1.4047 -3.0779 1.3557 O 0 0 0 0 0 0 1.2566 -4.2830 0.6193 C 0 0 0 0 0 0 -2.8432 1.6441 0.3472 C 0 0 0 0 0 0 -1.4760 2.2922 0.4966 C 0 0 0 0 0 0 -0.3365 1.6969 -0.0872 C 0 0 0 0 0 0 0.9305 2.2917 0.0677 C 0 0 0 0 0 0 1.0636 3.4866 0.8008 C 0 0 0 0 0 0 -0.0711 4.0871 1.3793 C 0 0 0 0 0 0 -1.3383 3.4922 1.2270 C 0 0 0 0 0 0 0.9501 -0.5710 15.4464 H 0 0 0 0 0 0 1.2559 -2.3060 15.2929 H 0 0 0 0 0 0 2.1790 -1.1613 14.3197 H 0 0 0 0 0 0 1.1585 -0.0700 12.3262 H 0 0 0 0 0 0 -0.5538 -0.1933 10.5589 H 0 0 0 0 0 0 -2.8317 -2.9637 12.9950 H 0 0 0 0 0 0 -1.1233 -2.8304 14.7347 H 0 0 0 0 0 0 -2.5903 -1.0025 9.7632 H 0 0 0 0 0 0 -6.3831 -3.2674 8.9683 H 0 0 0 0 0 0 -4.7154 0.7611 6.1544 H 0 0 0 0 0 0 -5.8957 -0.3330 5.4290 H 0 0 0 0 0 0 -3.0830 -2.0311 0.9979 H 0 0 0 0 0 0 -1.1907 -3.5071 0.4997 H 0 0 0 0 0 0 1.4356 -0.9024 2.7405 H 0 0 0 0 0 0 -0.4809 0.5864 3.2387 H 0 0 0 0 0 0 0.9049 -4.0897 -0.3950 H 0 0 0 0 0 0 2.2242 -4.7788 0.5430 H 0 0 0 0 0 0 0.5717 -4.9722 1.1153 H 0 0 0 0 0 0 -3.5107 2.3482 -0.1508 H 0 0 0 0 0 0 -2.7825 0.7675 -0.2979 H 0 0 0 0 0 0 -0.4232 0.7750 -0.6446 H 0 0 0 0 0 0 1.8014 1.8295 -0.3742 H 0 0 0 0 0 0 2.0360 3.9427 0.9191 H 0 0 0 0 0 0 0.0302 5.0044 1.9414 H 0 0 0 0 0 0 -2.2046 3.9566 1.6783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 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 47 1 0 0 0 16 48 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 21 31 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00965180 > 20.3302 > 6.52807e-05 > 1 $$$$ ZINC00965189 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.7485 -5.2412 0.4538 C 0 0 0 0 0 0 1.0588 -4.0614 1.1805 O 0 0 0 0 0 0 0.0454 -3.1613 1.4239 C 0 0 0 0 0 0 0.3738 -2.0265 2.1922 C 0 0 0 0 0 0 -0.5958 -1.0508 2.4898 C 0 0 0 0 0 0 -1.9122 -1.2017 2.0113 C 0 0 0 0 0 0 -2.2558 -2.3323 1.2438 C 0 0 0 0 0 0 -1.2832 -3.3083 0.9515 C 0 0 0 0 0 0 -2.8801 -0.2152 2.2857 N 0 0 0 0 0 0 -3.2369 0.8149 1.5021 C 0 0 0 0 0 0 -4.1875 1.5586 2.0790 N 0 0 0 0 0 0 -4.4423 0.9643 3.3103 N 0 0 0 0 0 0 -3.6279 -0.0955 3.3920 C 0 0 0 0 0 0 -3.5359 -1.2132 4.7485 S 0 0 0 0 0 0 -4.5818 -0.2994 5.9191 C 0 0 0 0 0 0 -4.6005 -1.0039 7.2299 C 0 0 0 0 0 0 -3.7119 -0.8952 8.2164 N 0 0 0 0 0 0 -4.1717 -1.7648 9.2018 C 0 0 0 0 0 0 -5.3269 -2.3482 8.7528 C 0 0 0 0 0 0 -5.6121 -1.8745 7.4990 O 0 0 0 0 0 0 -3.5093 -2.0068 10.5116 C 0 0 0 0 0 0 -3.9555 -2.7709 11.3661 O 0 0 0 0 0 0 -2.3848 -1.3155 10.6659 N 0 0 0 0 0 0 -1.5252 -1.3486 11.8320 C 0 0 0 0 0 0 -0.3217 -0.4340 11.6720 C 0 0 0 0 0 0 0.6363 -0.3362 12.6969 C 0 0 0 0 0 0 1.7359 0.5195 12.5134 C 0 0 0 0 0 0 1.8338 1.2429 11.3133 C 0 0 0 0 0 0 0.8278 1.0808 10.3460 C 0 0 0 0 0 0 -0.2285 0.2625 10.5159 N 0 0 0 0 0 0 -2.6402 1.0946 0.1553 C 0 0 0 0 0 0 -1.1941 1.5586 0.2261 C 0 0 0 0 0 0 -0.1682 0.7903 -0.3662 C 0 0 0 0 0 0 1.1718 1.2152 -0.2831 C 0 0 0 0 0 0 1.4918 2.4120 0.3862 C 0 0 0 0 0 0 0.4711 3.1844 0.9731 C 0 0 0 0 0 0 -0.8691 2.7594 0.8927 C 0 0 0 0 0 0 0.4093 -5.0093 -0.5566 H 0 0 0 0 0 0 1.6444 -5.8560 0.3672 H 0 0 0 0 0 0 -0.0108 -5.8358 0.9637 H 0 0 0 0 0 0 1.3835 -1.9035 2.5558 H 0 0 0 0 0 0 -0.3221 -0.1828 3.0725 H 0 0 0 0 0 0 -3.2652 -2.4565 0.8793 H 0 0 0 0 0 0 -1.5819 -4.1615 0.3624 H 0 0 0 0 0 0 -4.1940 0.7092 6.0635 H 0 0 0 0 0 0 -5.5994 -0.2202 5.5364 H 0 0 0 0 0 0 -6.0030 -3.0711 9.1854 H 0 0 0 0 0 0 -2.0877 -0.7081 9.9097 H 0 0 0 0 0 0 -2.0929 -1.0441 12.7124 H 0 0 0 0 0 0 -1.1803 -2.3696 12.0016 H 0 0 0 0 0 0 0.5317 -0.9065 13.6084 H 0 0 0 0 0 0 2.4908 0.6192 13.2796 H 0 0 0 0 0 0 2.6629 1.9107 11.1335 H 0 0 0 0 0 0 0.8718 1.6216 9.4122 H 0 0 0 0 0 0 -3.2311 1.8670 -0.3383 H 0 0 0 0 0 0 -2.7252 0.2000 -0.4617 H 0 0 0 0 0 0 -0.3989 -0.1352 -0.8743 H 0 0 0 0 0 0 1.9553 0.6207 -0.7307 H 0 0 0 0 0 0 2.5201 2.7375 0.4499 H 0 0 0 0 0 0 0.7158 4.1028 1.4871 H 0 0 0 0 0 0 -1.6472 3.3548 1.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00965189 > -45.7542 > 0.000106539 > 1 $$$$ ZINC00965305 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 6.1417 2.2526 -1.2610 C 0 0 0 0 0 0 4.8806 1.5143 -1.6759 C 0 0 0 0 0 0 4.8258 0.1092 -1.5584 C 0 0 0 0 0 0 3.6693 -0.5934 -1.9484 C 0 0 0 0 0 0 2.5598 0.1040 -2.4618 C 0 0 0 0 0 0 2.6064 1.5050 -2.5845 C 0 0 0 0 0 0 3.7609 2.2130 -2.1899 C 0 0 0 0 0 0 3.7759 3.6191 -2.3058 N 0 0 0 0 0 0 3.3663 4.5150 -1.3943 C 0 0 0 0 0 0 3.5277 5.7675 -1.8358 N 0 0 0 0 0 0 4.0665 5.6550 -3.1130 N 0 0 0 0 0 0 4.1923 4.3437 -3.3538 C 0 0 0 0 0 0 4.8329 3.6320 -4.8327 S 0 0 0 0 0 0 4.9071 5.1349 -5.8504 C 0 0 0 0 0 0 5.3587 4.7891 -7.2282 C 0 0 0 0 0 0 4.5875 4.1608 -8.1216 N 0 0 0 0 0 0 5.2463 3.9375 -9.3407 C 0 0 0 0 0 0 6.5287 4.4243 -9.3555 C 0 0 0 0 0 0 6.9653 5.1673 -7.8415 S 0 0 0 0 0 0 4.6088 3.2404 -10.4939 C 0 0 0 0 0 0 5.1725 3.0673 -11.5738 O 0 0 0 0 0 0 3.3711 2.8125 -10.2326 N 0 0 0 0 0 0 2.4978 2.1090 -11.1673 C 0 0 0 0 0 0 2.8883 0.6297 -11.3291 C 0 0 0 0 0 0 1.9725 -0.0977 -12.2952 C 0 0 0 0 0 0 2.3752 -0.3606 -13.6179 C 0 0 0 0 0 0 1.4834 -1.0312 -14.4724 C 0 0 0 0 0 0 0.2266 -1.4095 -13.9709 C 0 0 0 0 0 0 -0.0851 -1.0999 -12.6361 C 0 0 0 0 0 0 0.7654 -0.4553 -11.8127 N 0 0 0 0 0 0 2.8034 4.1526 -0.0529 C 0 0 0 0 0 0 1.3851 3.6095 -0.1246 C 0 0 0 0 0 0 1.0965 2.3069 0.3373 C 0 0 0 0 0 0 -0.2161 1.8028 0.2588 C 0 0 0 0 0 0 -1.2466 2.5993 -0.2765 C 0 0 0 0 0 0 -0.9642 3.9009 -0.7335 C 0 0 0 0 0 0 0.3481 4.4057 -0.6567 C 0 0 0 0 0 0 5.9200 2.9933 -0.4927 H 0 0 0 0 0 0 6.8922 1.5694 -0.8630 H 0 0 0 0 0 0 6.5776 2.7663 -2.1185 H 0 0 0 0 0 0 5.6726 -0.4400 -1.1726 H 0 0 0 0 0 0 3.6349 -1.6697 -1.8574 H 0 0 0 0 0 0 1.6719 -0.4337 -2.7613 H 0 0 0 0 0 0 1.7482 2.0369 -2.9708 H 0 0 0 0 0 0 3.9233 5.6023 -5.9023 H 0 0 0 0 0 0 5.5980 5.8539 -5.4094 H 0 0 0 0 0 0 7.2300 4.3754 -10.1757 H 0 0 0 0 0 0 3.0429 3.0267 -9.2996 H 0 0 0 0 0 0 1.4716 2.1806 -10.8054 H 0 0 0 0 0 0 2.5206 2.6081 -12.1378 H 0 0 0 0 0 0 3.9164 0.5444 -11.6827 H 0 0 0 0 0 0 2.8512 0.1224 -10.3643 H 0 0 0 0 0 0 3.3483 -0.0529 -13.9734 H 0 0 0 0 0 0 1.7584 -1.2503 -15.4937 H 0 0 0 0 0 0 -0.4872 -1.9264 -14.5945 H 0 0 0 0 0 0 -1.0425 -1.3748 -12.2187 H 0 0 0 0 0 0 2.8057 5.0401 0.5808 H 0 0 0 0 0 0 3.4651 3.4303 0.4256 H 0 0 0 0 0 0 1.8806 1.6825 0.7417 H 0 0 0 0 0 0 -0.4323 0.8035 0.6081 H 0 0 0 0 0 0 -2.2536 2.2124 -0.3364 H 0 0 0 0 0 0 -1.7543 4.5131 -1.1442 H 0 0 0 0 0 0 0.5583 5.4049 -1.0135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 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 31 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 45 1 0 0 0 14 46 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 18 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00965305 > -18.9268 > 7.53564e-05 > 1 $$$$ ZINC00965311 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 4.4689 1.0087 -0.7669 C 0 0 0 0 0 0 4.2440 0.7119 -2.2395 C 0 0 0 0 0 0 4.3062 -0.6205 -2.7005 C 0 0 0 0 0 0 4.1115 -0.9126 -4.0648 C 0 0 0 0 0 0 3.8601 0.1262 -4.9806 C 0 0 0 0 0 0 3.7989 1.4573 -4.5290 C 0 0 0 0 0 0 3.9821 1.7528 -3.1629 C 0 0 0 0 0 0 3.8768 3.0948 -2.7444 N 0 0 0 0 0 0 2.7722 3.7300 -2.3227 C 0 0 0 0 0 0 3.0282 5.0110 -2.0331 N 0 0 0 0 0 0 4.3902 5.1883 -2.2571 N 0 0 0 0 0 0 4.8586 4.0043 -2.6698 C 0 0 0 0 0 0 6.5546 3.6462 -2.9783 S 0 0 0 0 0 0 6.9085 5.0079 -4.1229 C 0 0 0 0 0 0 6.5444 4.5929 -5.5075 C 0 0 0 0 0 0 5.2870 4.5232 -5.9564 N 0 0 0 0 0 0 5.2173 4.0795 -7.2868 C 0 0 0 0 0 0 6.4470 3.8146 -7.8321 C 0 0 0 0 0 0 7.7405 4.1119 -6.7066 S 0 0 0 0 0 0 3.9343 3.9050 -8.0217 C 0 0 0 0 0 0 3.8779 3.4426 -9.1594 O 0 0 0 0 0 0 2.8777 4.3249 -7.3187 N 0 0 0 0 0 0 1.4604 4.1660 -7.6241 C 0 0 0 0 0 0 1.0670 2.8419 -8.2655 C 0 0 0 0 0 0 0.3819 2.8205 -9.5088 C 0 0 0 0 0 0 0.0083 1.5943 -10.1063 C 0 0 0 0 0 0 0.3360 0.4086 -9.4298 C 0 0 0 0 0 0 1.0004 0.4250 -8.2218 C 0 0 0 0 0 0 1.3813 1.6274 -7.6094 C 0 0 0 0 0 0 1.1875 -0.8459 -7.7849 O 0 0 0 0 0 0 0.6291 -1.6742 -8.7727 C 0 0 0 0 0 0 0.0856 -0.8750 -9.7922 O 0 0 0 0 0 0 1.4407 3.0670 -2.1314 C 0 0 0 0 0 0 0.4949 3.1919 -3.3133 C 0 0 0 0 0 0 0.1800 2.0598 -4.0951 C 0 0 0 0 0 0 -0.7618 2.1609 -5.1373 C 0 0 0 0 0 0 -1.3855 3.3937 -5.4089 C 0 0 0 0 0 0 -1.0606 4.5297 -4.6425 C 0 0 0 0 0 0 -0.1215 4.4292 -3.5976 C 0 0 0 0 0 0 3.5939 1.4915 -0.3320 H 0 0 0 0 0 0 4.6669 0.0979 -0.2015 H 0 0 0 0 0 0 5.3251 1.6725 -0.6418 H 0 0 0 0 0 0 4.5075 -1.4280 -2.0113 H 0 0 0 0 0 0 4.1614 -1.9350 -4.4115 H 0 0 0 0 0 0 3.7153 -0.0970 -6.0286 H 0 0 0 0 0 0 3.6110 2.2548 -5.2329 H 0 0 0 0 0 0 6.3761 5.9192 -3.8505 H 0 0 0 0 0 0 7.9742 5.2318 -4.0886 H 0 0 0 0 0 0 6.6473 3.4582 -8.8324 H 0 0 0 0 0 0 3.1288 4.7061 -6.4162 H 0 0 0 0 0 0 0.9034 4.2823 -6.6963 H 0 0 0 0 0 0 1.1583 4.9911 -8.2700 H 0 0 0 0 0 0 0.1485 3.7459 -10.0147 H 0 0 0 0 0 0 -0.5081 1.5662 -11.0540 H 0 0 0 0 0 0 1.8916 1.6220 -6.6602 H 0 0 0 0 0 0 -0.1556 -2.2912 -8.3338 H 0 0 0 0 0 0 1.4043 -2.3181 -9.1898 H 0 0 0 0 0 0 0.9614 3.5144 -1.2601 H 0 0 0 0 0 0 1.5855 2.0165 -1.8796 H 0 0 0 0 0 0 0.6457 1.1053 -3.8922 H 0 0 0 0 0 0 -1.0039 1.2915 -5.7324 H 0 0 0 0 0 0 -2.1072 3.4671 -6.2099 H 0 0 0 0 0 0 -1.5369 5.4770 -4.8505 H 0 0 0 0 0 0 0.1148 5.3017 -3.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 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 33 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 47 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 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC00965311 > 7.00776 > 0.000163896 > 1 $$$$ ZINC00965315 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.9003 2.1738 -1.2225 C 0 0 0 0 0 0 5.1608 1.6466 -2.4402 C 0 0 0 0 0 0 5.3963 0.3270 -2.8814 C 0 0 0 0 0 0 4.7378 -0.1708 -4.0227 C 0 0 0 0 0 0 3.8422 0.6493 -4.7340 C 0 0 0 0 0 0 3.5999 1.9653 -4.2999 C 0 0 0 0 0 0 4.2504 2.4646 -3.1526 C 0 0 0 0 0 0 3.9728 3.7820 -2.7322 N 0 0 0 0 0 0 3.0387 4.1784 -1.8547 C 0 0 0 0 0 0 3.0351 5.5095 -1.7145 N 0 0 0 0 0 0 4.0346 5.9856 -2.5581 N 0 0 0 0 0 0 4.5681 4.9083 -3.1458 C 0 0 0 0 0 0 5.8967 4.9464 -4.2929 S 0 0 0 0 0 0 5.1962 6.1709 -5.4358 C 0 0 0 0 0 0 5.3949 5.6976 -6.8340 C 0 0 0 0 0 0 4.7288 4.6634 -7.3554 N 0 0 0 0 0 0 5.1191 4.3769 -8.6719 C 0 0 0 0 0 0 6.0792 5.2352 -9.1450 C 0 0 0 0 0 0 6.5421 6.4219 -7.9556 S 0 0 0 0 0 0 4.5488 3.2488 -9.4625 C 0 0 0 0 0 0 4.9252 2.9599 -10.5979 O 0 0 0 0 0 0 3.5884 2.5877 -8.8247 N 0 0 0 0 0 0 2.8421 1.4592 -9.3409 C 0 0 0 0 0 0 1.7558 1.0230 -8.3713 C 0 0 0 0 0 0 0.9976 -0.1334 -8.6256 C 0 0 0 0 0 0 -0.0028 -0.4993 -7.7090 C 0 0 0 0 0 0 -0.2059 0.3061 -6.5765 C 0 0 0 0 0 0 0.5994 1.4446 -6.4060 C 0 0 0 0 0 0 1.5650 1.7956 -7.2770 N 0 0 0 0 0 0 2.1350 3.2432 -1.1098 C 0 0 0 0 0 0 0.9475 2.7546 -1.9230 C 0 0 0 0 0 0 0.7962 1.3801 -2.2075 C 0 0 0 0 0 0 -0.3298 0.9246 -2.9200 C 0 0 0 0 0 0 -1.3067 1.8408 -3.3557 C 0 0 0 0 0 0 -1.1515 3.2145 -3.0878 C 0 0 0 0 0 0 -0.0281 3.6704 -2.3713 C 0 0 0 0 0 0 5.2005 2.4517 -0.4348 H 0 0 0 0 0 0 6.5853 1.4287 -0.8175 H 0 0 0 0 0 0 6.4853 3.0550 -1.4887 H 0 0 0 0 0 0 6.0906 -0.3099 -2.3524 H 0 0 0 0 0 0 4.9270 -1.1803 -4.3588 H 0 0 0 0 0 0 3.3421 0.2744 -5.6156 H 0 0 0 0 0 0 2.9131 2.5915 -4.8522 H 0 0 0 0 0 0 4.1274 6.3053 -5.2662 H 0 0 0 0 0 0 5.6801 7.1363 -5.2901 H 0 0 0 0 0 0 6.5371 5.2183 -10.1232 H 0 0 0 0 0 0 3.3205 2.9098 -7.9015 H 0 0 0 0 0 0 2.3847 1.7258 -10.2948 H 0 0 0 0 0 0 3.5226 0.6266 -9.5238 H 0 0 0 0 0 0 1.1760 -0.7289 -9.5092 H 0 0 0 0 0 0 -0.6052 -1.3809 -7.8731 H 0 0 0 0 0 0 -0.9656 0.0619 -5.8498 H 0 0 0 0 0 0 0.4739 2.0883 -5.5485 H 0 0 0 0 0 0 1.7596 3.7561 -0.2237 H 0 0 0 0 0 0 2.7176 2.3971 -0.7457 H 0 0 0 0 0 0 1.5392 0.6678 -1.8772 H 0 0 0 0 0 0 -0.4438 -0.1291 -3.1302 H 0 0 0 0 0 0 -2.1728 1.4924 -3.8996 H 0 0 0 0 0 0 -1.8973 3.9197 -3.4257 H 0 0 0 0 0 0 0.0808 4.7259 -2.1612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 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 30 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 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 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 20 21 2 0 0 0 20 22 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 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 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00965315 > -49.0576 > 6.68284e-05 > 1 $$$$ ZINC00965614 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 6.9658 2.7995 -0.1700 C 0 0 0 0 0 0 5.7826 3.1042 -0.8930 O 0 0 0 0 0 0 5.0581 2.0609 -1.4315 C 0 0 0 0 0 0 5.3536 0.6934 -1.2021 C 0 0 0 0 0 0 4.5589 -0.3170 -1.7783 C 0 0 0 0 0 0 3.4607 0.0221 -2.5898 C 0 0 0 0 0 0 3.1575 1.3749 -2.8261 C 0 0 0 0 0 0 3.9520 2.3876 -2.2494 C 0 0 0 0 0 0 3.6304 3.7402 -2.4860 N 0 0 0 0 0 0 3.0351 4.5968 -1.6416 C 0 0 0 0 0 0 2.8970 5.8079 -2.1937 N 0 0 0 0 0 0 3.4534 5.7126 -3.4647 N 0 0 0 0 0 0 3.8868 4.4515 -3.5914 C 0 0 0 0 0 0 4.6914 3.7835 -5.0105 S 0 0 0 0 0 0 4.5975 5.2400 -6.0924 C 0 0 0 0 0 0 5.1800 4.9171 -7.4261 C 0 0 0 0 0 0 4.5910 4.1068 -8.3117 N 0 0 0 0 0 0 5.3437 3.9530 -9.4866 C 0 0 0 0 0 0 6.5078 4.6784 -9.4777 C 0 0 0 0 0 0 6.7146 5.5675 -7.9938 S 0 0 0 0 0 0 4.9099 3.0892 -10.6211 C 0 0 0 0 0 0 5.5334 2.9963 -11.6773 O 0 0 0 0 0 0 3.7840 2.4231 -10.3681 N 0 0 0 0 0 0 3.1240 1.5107 -11.2832 C 0 0 0 0 0 0 1.7515 1.1632 -10.8091 C 0 0 0 0 0 0 0.8347 1.7967 -10.0144 C 0 0 0 0 0 0 -0.2929 0.9331 -9.9342 C 0 0 0 0 0 0 0.0195 -0.1640 -10.6854 C 0 0 0 0 0 0 1.2628 -0.0384 -11.2245 O 0 0 0 0 0 0 2.5772 4.2372 -0.2600 C 0 0 0 0 0 0 1.4429 3.2245 -0.2490 C 0 0 0 0 0 0 1.6333 1.9461 0.3188 C 0 0 0 0 0 0 0.5849 1.0059 0.3128 C 0 0 0 0 0 0 -0.6590 1.3408 -0.2560 C 0 0 0 0 0 0 -0.8545 2.6165 -0.8192 C 0 0 0 0 0 0 0.1937 3.5569 -0.8153 C 0 0 0 0 0 0 7.6771 2.2444 -0.7831 H 0 0 0 0 0 0 7.4488 3.7277 0.1353 H 0 0 0 0 0 0 6.7448 2.2308 0.7341 H 0 0 0 0 0 0 6.1853 0.3909 -0.5849 H 0 0 0 0 0 0 4.7932 -1.3563 -1.5973 H 0 0 0 0 0 0 2.8500 -0.7529 -3.0304 H 0 0 0 0 0 0 2.3104 1.6354 -3.4443 H 0 0 0 0 0 0 3.5591 5.5470 -6.2209 H 0 0 0 0 0 0 5.1419 6.0732 -5.6473 H 0 0 0 0 0 0 7.2472 4.7255 -10.2640 H 0 0 0 0 0 0 3.3866 2.5824 -9.4529 H 0 0 0 0 0 0 3.0639 1.9608 -12.2756 H 0 0 0 0 0 0 3.7277 0.6074 -11.3821 H 0 0 0 0 0 0 0.9589 2.7647 -9.5506 H 0 0 0 0 0 0 -1.2162 1.0939 -9.3965 H 0 0 0 0 0 0 -0.4999 -1.0793 -10.9315 H 0 0 0 0 0 0 2.2426 5.1430 0.2465 H 0 0 0 0 0 0 3.4296 3.8652 0.3084 H 0 0 0 0 0 0 2.5866 1.6753 0.7502 H 0 0 0 0 0 0 0.7357 0.0265 0.7431 H 0 0 0 0 0 0 -1.4634 0.6194 -0.2601 H 0 0 0 0 0 0 -1.8087 2.8744 -1.2559 H 0 0 0 0 0 0 0.0390 4.5331 -1.2544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 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 30 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 1 0 0 0 15 44 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 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 29 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 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00965614 > -3.09806 > 8.0823e-05 > 1 $$$$ ZINC00965617 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 6.2615 1.7117 -0.3957 C 0 0 0 0 0 0 5.4023 2.4587 -1.2438 O 0 0 0 0 0 0 4.8923 1.8403 -2.3666 C 0 0 0 0 0 0 5.0623 0.4625 -2.6545 C 0 0 0 0 0 0 4.5020 -0.1000 -3.8182 C 0 0 0 0 0 0 3.7667 0.7028 -4.7087 C 0 0 0 0 0 0 3.5901 2.0705 -4.4350 C 0 0 0 0 0 0 4.1493 2.6351 -3.2696 C 0 0 0 0 0 0 3.9578 4.0073 -3.0064 N 0 0 0 0 0 0 3.1272 4.5612 -2.1098 C 0 0 0 0 0 0 3.1991 5.8976 -2.1400 N 0 0 0 0 0 0 4.1543 6.2073 -3.1033 N 0 0 0 0 0 0 4.5857 5.0366 -3.5881 C 0 0 0 0 0 0 5.8223 4.8522 -4.8245 S 0 0 0 0 0 0 5.2538 6.1581 -5.9540 C 0 0 0 0 0 0 5.3349 5.6669 -7.3594 C 0 0 0 0 0 0 4.6726 4.5911 -7.7958 N 0 0 0 0 0 0 4.9203 4.3143 -9.1489 C 0 0 0 0 0 0 5.7646 5.2213 -9.7367 C 0 0 0 0 0 0 6.3005 6.4410 -8.6119 S 0 0 0 0 0 0 4.3122 3.1509 -9.8540 C 0 0 0 0 0 0 4.4329 2.9454 -11.0605 O 0 0 0 0 0 0 3.6322 2.3541 -9.0307 N 0 0 0 0 0 0 2.8928 1.1653 -9.4094 C 0 0 0 0 0 0 2.0073 0.6722 -8.2769 C 0 0 0 0 0 0 1.8933 -0.7108 -8.0215 C 0 0 0 0 0 0 1.0824 -1.1731 -6.9662 C 0 0 0 0 0 0 0.3792 -0.2548 -6.1628 C 0 0 0 0 0 0 0.4821 1.1255 -6.4190 C 0 0 0 0 0 0 1.2899 1.5882 -7.4748 C 0 0 0 0 0 0 2.2372 3.7814 -1.1899 C 0 0 0 0 0 0 1.0886 3.0832 -1.9005 C 0 0 0 0 0 0 1.0432 1.6738 -1.9685 C 0 0 0 0 0 0 -0.0321 1.0306 -2.6107 C 0 0 0 0 0 0 -1.0680 1.7924 -3.1849 C 0 0 0 0 0 0 -1.0225 3.1986 -3.1262 C 0 0 0 0 0 0 0.0532 3.8430 -2.4851 C 0 0 0 0 0 0 5.7345 0.8787 0.0711 H 0 0 0 0 0 0 7.1292 1.3339 -0.9384 H 0 0 0 0 0 0 6.6281 2.3574 0.4022 H 0 0 0 0 0 0 5.6181 -0.1876 -1.9970 H 0 0 0 0 0 0 4.6367 -1.1511 -4.0293 H 0 0 0 0 0 0 3.3343 0.2712 -5.6001 H 0 0 0 0 0 0 3.0201 2.6838 -5.1180 H 0 0 0 0 0 0 4.2181 6.4328 -5.7526 H 0 0 0 0 0 0 5.8652 7.0512 -5.8273 H 0 0 0 0 0 0 6.0982 5.2247 -10.7642 H 0 0 0 0 0 0 3.6386 2.6447 -8.0628 H 0 0 0 0 0 0 2.2668 1.3786 -10.2779 H 0 0 0 0 0 0 3.5990 0.3885 -9.7068 H 0 0 0 0 0 0 2.4299 -1.4235 -8.6314 H 0 0 0 0 0 0 0.9998 -2.2329 -6.7726 H 0 0 0 0 0 0 -0.2410 -0.6074 -5.3516 H 0 0 0 0 0 0 -0.0574 1.8325 -5.8054 H 0 0 0 0 0 0 1.3517 2.6505 -7.6644 H 0 0 0 0 0 0 1.8239 4.4616 -0.4445 H 0 0 0 0 0 0 2.8404 3.0601 -0.6390 H 0 0 0 0 0 0 1.8336 1.0794 -1.5324 H 0 0 0 0 0 0 -0.0621 -0.0482 -2.6613 H 0 0 0 0 0 0 -1.8946 1.2987 -3.6752 H 0 0 0 0 0 0 -1.8147 3.7845 -3.5698 H 0 0 0 0 0 0 0.0817 4.9232 -2.4407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 31 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 1 0 0 0 15 45 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 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC00965617 > 1.48189 > 9.37398e-05 > 1 $$$$ ZINC00965632 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.8562 2.0237 -0.2023 C 0 0 0 0 0 0 5.7508 2.6056 -0.8768 O 0 0 0 0 0 0 4.7980 1.7661 -1.4164 C 0 0 0 0 0 0 4.7895 0.3604 -1.2329 C 0 0 0 0 0 0 3.7744 -0.4302 -1.8067 C 0 0 0 0 0 0 2.7560 0.1695 -2.5700 C 0 0 0 0 0 0 2.7536 1.5629 -2.7606 C 0 0 0 0 0 0 3.7690 2.3557 -2.1863 C 0 0 0 0 0 0 3.7485 3.7530 -2.3764 N 0 0 0 0 0 0 3.3814 4.6914 -1.4898 C 0 0 0 0 0 0 3.4998 5.9207 -2.0049 N 0 0 0 0 0 0 3.9857 5.7471 -3.2965 N 0 0 0 0 0 0 4.1252 4.4264 -3.4709 C 0 0 0 0 0 0 4.7232 3.6449 -4.9337 S 0 0 0 0 0 0 4.9123 5.1200 -5.9769 C 0 0 0 0 0 0 5.3839 4.7210 -7.3336 C 0 0 0 0 0 0 4.6058 4.1164 -8.2375 N 0 0 0 0 0 0 5.2864 3.8327 -9.4318 C 0 0 0 0 0 0 6.5934 4.2488 -9.4174 C 0 0 0 0 0 0 7.0259 4.9987 -7.9056 S 0 0 0 0 0 0 4.6452 3.1472 -10.5899 C 0 0 0 0 0 0 5.2306 2.9174 -11.6474 O 0 0 0 0 0 0 3.3773 2.7974 -10.3592 N 0 0 0 0 0 0 2.4932 2.1243 -11.3060 C 0 0 0 0 0 0 2.8044 0.6225 -11.4276 C 0 0 0 0 0 0 1.8761 -0.0733 -12.4049 C 0 0 0 0 0 0 2.2983 -0.3834 -13.7111 C 0 0 0 0 0 0 1.3940 -1.0213 -14.5774 C 0 0 0 0 0 0 0.1056 -1.3211 -14.1037 C 0 0 0 0 0 0 -0.2236 -0.9690 -12.7837 C 0 0 0 0 0 0 0.6389 -0.3557 -11.9491 N 0 0 0 0 0 0 2.8939 4.3961 -0.1031 C 0 0 0 0 0 0 1.5662 3.6551 -0.0791 C 0 0 0 0 0 0 1.4873 2.3498 0.4531 C 0 0 0 0 0 0 0.2590 1.6611 0.4586 C 0 0 0 0 0 0 -0.8959 2.2752 -0.0629 C 0 0 0 0 0 0 -0.8224 3.5788 -0.5904 C 0 0 0 0 0 0 0.4057 4.2679 -0.5979 C 0 0 0 0 0 0 7.5412 2.8118 0.1102 H 0 0 0 0 0 0 6.5393 1.4887 0.6938 H 0 0 0 0 0 0 7.4097 1.3455 -0.8533 H 0 0 0 0 0 0 5.5506 -0.1384 -0.6532 H 0 0 0 0 0 0 3.7774 -1.5009 -1.6608 H 0 0 0 0 0 0 1.9762 -0.4365 -3.0086 H 0 0 0 0 0 0 1.9679 2.0242 -3.3416 H 0 0 0 0 0 0 3.9591 5.6416 -6.0675 H 0 0 0 0 0 0 5.6304 5.8071 -5.5285 H 0 0 0 0 0 0 7.3146 4.1450 -10.2149 H 0 0 0 0 0 0 3.0338 3.0525 -9.4421 H 0 0 0 0 0 0 1.4626 2.2604 -10.9765 H 0 0 0 0 0 0 2.5721 2.6010 -12.2848 H 0 0 0 0 0 0 3.8354 0.4727 -11.7500 H 0 0 0 0 0 0 2.7125 0.1386 -10.4545 H 0 0 0 0 0 0 3.2958 -0.1357 -14.0455 H 0 0 0 0 0 0 1.6833 -1.2748 -15.5867 H 0 0 0 0 0 0 -0.6187 -1.8106 -14.7370 H 0 0 0 0 0 0 -1.2053 -1.1835 -12.3876 H 0 0 0 0 0 0 2.7796 5.3363 0.4372 H 0 0 0 0 0 0 3.6596 3.8293 0.4265 H 0 0 0 0 0 0 2.3691 1.8655 0.8477 H 0 0 0 0 0 0 0.2031 0.6602 0.8613 H 0 0 0 0 0 0 -1.8383 1.7468 -0.0586 H 0 0 0 0 0 0 -1.7080 4.0508 -0.9911 H 0 0 0 0 0 0 0.4567 5.2667 -1.0097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC00965632 > -20.8617 > 8.23912e-05 > 1 $$$$ ZINC00965648 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 6.1023 1.3783 -0.1767 C 0 0 0 0 0 0 5.3250 2.1987 -1.0359 O 0 0 0 0 0 0 4.9181 1.6776 -2.2469 C 0 0 0 0 0 0 5.1058 0.3238 -2.6245 C 0 0 0 0 0 0 4.6637 -0.1378 -3.8798 C 0 0 0 0 0 0 4.0312 0.7439 -4.7747 C 0 0 0 0 0 0 3.8351 2.0878 -4.4108 C 0 0 0 0 0 0 4.2722 2.5514 -3.1524 C 0 0 0 0 0 0 4.0641 3.9032 -2.8053 N 0 0 0 0 0 0 3.1911 4.3980 -1.9136 C 0 0 0 0 0 0 3.2563 5.7340 -1.8573 N 0 0 0 0 0 0 4.2479 6.1070 -2.7588 N 0 0 0 0 0 0 4.7065 4.9705 -3.2963 C 0 0 0 0 0 0 5.9934 4.8748 -4.4895 S 0 0 0 0 0 0 5.3776 6.1564 -5.6190 C 0 0 0 0 0 0 5.5237 5.6804 -7.0231 C 0 0 0 0 0 0 4.7919 4.6871 -7.5365 N 0 0 0 0 0 0 5.1309 4.3967 -8.8664 C 0 0 0 0 0 0 6.1238 5.2075 -9.3556 C 0 0 0 0 0 0 6.6805 6.3536 -8.1664 S 0 0 0 0 0 0 4.4775 3.3124 -9.6539 C 0 0 0 0 0 0 4.7900 3.0326 -10.8106 O 0 0 0 0 0 0 3.5230 2.6750 -8.9840 N 0 0 0 0 0 0 2.7212 1.5742 -9.4761 C 0 0 0 0 0 0 1.7600 1.0728 -8.4105 C 0 0 0 0 0 0 0.9883 -0.0810 -8.6336 C 0 0 0 0 0 0 0.1102 -0.5109 -7.6241 C 0 0 0 0 0 0 0.0380 0.2304 -6.4334 C 0 0 0 0 0 0 0.8446 1.3730 -6.3007 C 0 0 0 0 0 0 1.6935 1.7854 -7.2621 N 0 0 0 0 0 0 2.2633 3.5642 -1.0824 C 0 0 0 0 0 0 1.1217 2.9426 -1.8709 C 0 0 0 0 0 0 1.0307 1.5408 -2.0098 C 0 0 0 0 0 0 -0.0519 0.9675 -2.7046 C 0 0 0 0 0 0 -1.0461 1.7927 -3.2655 C 0 0 0 0 0 0 -0.9502 3.1921 -3.1428 C 0 0 0 0 0 0 0.1306 3.7660 -2.4460 C 0 0 0 0 0 0 7.0131 1.0339 -0.6688 H 0 0 0 0 0 0 6.3997 1.9559 0.6985 H 0 0 0 0 0 0 5.5322 0.5176 0.1752 H 0 0 0 0 0 0 5.5892 -0.3836 -1.9689 H 0 0 0 0 0 0 4.8152 -1.1703 -4.1598 H 0 0 0 0 0 0 3.6966 0.3952 -5.7416 H 0 0 0 0 0 0 3.3519 2.7630 -5.1034 H 0 0 0 0 0 0 4.3234 6.3693 -5.4390 H 0 0 0 0 0 0 5.9337 7.0819 -5.4715 H 0 0 0 0 0 0 6.5539 5.1786 -10.3460 H 0 0 0 0 0 0 3.3213 2.9780 -8.0378 H 0 0 0 0 0 0 2.1538 1.8968 -10.3501 H 0 0 0 0 0 0 3.3735 0.7581 -9.7900 H 0 0 0 0 0 0 1.0655 -0.6276 -9.5624 H 0 0 0 0 0 0 -0.4977 -1.3933 -7.7611 H 0 0 0 0 0 0 -0.6232 -0.0656 -5.6334 H 0 0 0 0 0 0 0.8190 1.9674 -5.3999 H 0 0 0 0 0 0 1.8392 4.1937 -0.2995 H 0 0 0 0 0 0 2.8361 2.7935 -0.5682 H 0 0 0 0 0 0 1.7868 0.8988 -1.5803 H 0 0 0 0 0 0 -0.1206 -0.1062 -2.8036 H 0 0 0 0 0 0 -1.8797 1.3544 -3.7948 H 0 0 0 0 0 0 -1.7086 3.8271 -3.5777 H 0 0 0 0 0 0 0.1950 4.8413 -2.3482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 31 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 1 0 0 0 15 45 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 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 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 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC00965648 > -51.2328 > 9.05723e-05 > 1 $$$$ ZINC00971209 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.8635 0.2368 2.1085 C 0 0 0 0 0 0 -4.7531 0.2280 1.0680 C 0 0 0 0 0 0 -3.5584 0.9831 1.1999 C 0 0 0 0 0 0 -2.5911 0.8957 0.1524 C 0 0 0 0 0 0 -2.8672 0.0482 -0.9538 C 0 0 0 0 0 0 -4.0855 -0.6618 -0.9623 C 0 0 0 0 0 0 -5.0006 -0.5800 0.0197 N 0 0 0 0 0 0 -4.5545 -1.7565 -2.2700 S 0 0 0 0 0 0 -6.2377 -2.3184 -1.8598 C 0 0 0 0 0 0 -6.8339 -3.2857 -2.8869 C 0 0 0 0 0 0 -6.1796 -3.6277 -3.8733 O 0 0 0 0 0 0 -8.2195 -3.7805 -2.6287 C 0 0 0 0 0 0 -8.9629 -3.3850 -1.4886 C 0 0 0 0 0 0 -10.2679 -3.8747 -1.2812 C 0 0 0 0 0 0 -10.8451 -4.7631 -2.2072 C 0 0 0 0 0 0 -10.1168 -5.1629 -3.3426 C 0 0 0 0 0 0 -8.8123 -4.6742 -3.5511 C 0 0 0 0 0 0 -1.9251 -0.0758 -2.0637 C 0 0 0 0 0 0 -1.1729 -0.1702 -2.9380 N 0 0 0 0 0 0 -1.3273 1.6669 0.2103 C 0 0 0 0 0 0 -0.1053 1.0219 0.4979 C 0 0 0 0 0 0 1.0880 1.7606 0.6059 C 0 0 0 0 0 0 1.0890 3.1577 0.4331 C 0 0 0 0 0 0 -0.1332 3.8071 0.1329 C 0 0 0 0 0 0 -1.3248 3.0648 0.0201 C 0 0 0 0 0 0 2.2977 3.8016 0.5742 O 0 0 0 0 0 0 2.3299 5.2106 0.3990 C 0 0 0 0 0 0 -3.3651 1.8932 2.3916 C 0 0 0 0 0 0 -4.2576 2.6728 2.7158 O 0 0 0 0 0 0 -2.2028 1.7537 3.0535 N 0 0 0 0 0 0 -1.7085 2.5237 4.1382 C 0 0 0 0 0 0 -0.3086 2.6614 4.2545 C 0 0 0 0 0 0 0.2497 3.3962 5.3180 C 0 0 0 0 0 0 -0.5880 3.9908 6.2804 C 0 0 0 0 0 0 -1.9847 3.8473 6.1790 C 0 0 0 0 0 0 -2.5453 3.1140 5.1152 C 0 0 0 0 0 0 -6.3847 1.1944 2.0977 H 0 0 0 0 0 0 -6.5996 -0.5440 1.9139 H 0 0 0 0 0 0 -5.4644 0.0708 3.1091 H 0 0 0 0 0 0 -6.2134 -2.8071 -0.8863 H 0 0 0 0 0 0 -6.8832 -1.4446 -1.7769 H 0 0 0 0 0 0 -8.5541 -2.7051 -0.7560 H 0 0 0 0 0 0 -10.8284 -3.5681 -0.4096 H 0 0 0 0 0 0 -11.8460 -5.1380 -2.0475 H 0 0 0 0 0 0 -10.5573 -5.8450 -4.0557 H 0 0 0 0 0 0 -8.2647 -4.9904 -4.4288 H 0 0 0 0 0 0 -0.0788 -0.0497 0.6352 H 0 0 0 0 0 0 2.0167 1.2530 0.8240 H 0 0 0 0 0 0 -0.1858 4.8756 -0.0104 H 0 0 0 0 0 0 -2.2514 3.5776 -0.1965 H 0 0 0 0 0 0 3.3504 5.5672 0.5382 H 0 0 0 0 0 0 2.0161 5.4947 -0.6064 H 0 0 0 0 0 0 1.7008 5.7178 1.1318 H 0 0 0 0 0 0 -1.5386 1.1224 2.6371 H 0 0 0 0 0 0 0.3507 2.2179 3.5221 H 0 0 0 0 0 0 1.3219 3.5050 5.3941 H 0 0 0 0 0 0 -0.1600 4.5553 7.0966 H 0 0 0 0 0 0 -2.6297 4.2993 6.9184 H 0 0 0 0 0 0 -3.6197 3.0116 5.0675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 20 1 0 0 0 5 6 2 0 0 0 5 18 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 40 1 0 0 0 9 41 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 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 46 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 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00971209 > 4.53902 > 9.82051e-05 > 1 $$$$ ZINC00973709 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 8.2291 7.1431 -1.8567 C 0 0 0 0 0 0 8.6788 7.0099 -0.5169 O 0 0 0 0 0 0 7.9091 6.2817 0.3672 C 0 0 0 0 0 0 6.6647 5.6980 0.0301 C 0 0 0 0 0 0 5.9249 4.9624 0.9819 C 0 0 0 0 0 0 6.4423 4.8117 2.2900 C 0 0 0 0 0 0 7.6848 5.3878 2.6481 C 0 0 0 0 0 0 8.4051 6.1219 1.6805 C 0 0 0 0 0 0 9.6148 6.6685 2.0222 O 0 0 0 0 0 0 9.5225 8.0295 2.4056 C 0 0 0 0 0 0 8.2450 5.2857 3.9051 O 0 0 0 0 0 0 7.5807 4.5017 4.8840 C 0 0 0 0 0 0 4.6188 4.3678 0.5771 C 0 0 0 0 0 0 4.1490 4.4841 -0.5571 O 0 0 0 0 0 0 4.0077 3.6990 1.5850 O 0 0 0 0 0 0 2.7841 3.1155 1.3772 C 0 0 0 0 0 0 2.6717 1.8937 0.6790 C 0 0 0 0 0 0 1.4088 1.2975 0.4916 C 0 0 0 0 0 0 0.2466 1.9155 0.9992 C 0 0 0 0 0 0 0.3678 3.1184 1.7314 C 0 0 0 0 0 0 1.6302 3.7102 1.9247 C 0 0 0 0 0 0 -1.0666 1.2808 0.7807 C 0 0 0 0 0 0 -2.1219 1.8705 0.3318 N 0 0 0 0 0 0 -2.0355 3.1517 -0.1130 N 0 0 0 0 0 0 -3.0731 3.9073 -0.5063 C 0 0 0 0 0 0 -4.2469 3.5334 -0.4226 O 0 0 0 0 0 0 -2.7740 5.3239 -1.0752 C 0 0 0 0 0 0 -1.3559 5.7818 -0.6639 C 0 0 0 0 0 0 -0.2236 5.4376 -1.4445 C 0 0 0 0 0 0 1.0685 5.8424 -1.0589 C 0 0 0 0 0 0 1.2499 6.6016 0.1109 C 0 0 0 0 0 0 0.1375 6.9491 0.8990 C 0 0 0 0 0 0 -1.1547 6.5402 0.5153 C 0 0 0 0 0 0 -2.9309 5.3681 -2.6115 C 0 0 0 0 0 0 -2.8618 4.2148 -3.4378 C 0 0 0 0 0 0 -2.9913 4.3224 -4.8364 C 0 0 0 0 0 0 -3.1854 5.5808 -5.4341 C 0 0 0 0 0 0 -3.2481 6.7336 -4.6312 C 0 0 0 0 0 0 -3.1197 6.6255 -3.2333 C 0 0 0 0 0 0 -3.7610 6.1524 -0.4945 O 0 0 0 0 0 0 8.1285 6.1717 -2.3427 H 0 0 0 0 0 0 7.2780 7.6748 -1.9071 H 0 0 0 0 0 0 8.9589 7.7205 -2.4241 H 0 0 0 0 0 0 6.2580 5.8047 -0.9644 H 0 0 0 0 0 0 5.8780 4.2508 3.0181 H 0 0 0 0 0 0 9.1529 8.6509 1.5889 H 0 0 0 0 0 0 8.8616 8.1518 3.2649 H 0 0 0 0 0 0 10.5093 8.3970 2.6862 H 0 0 0 0 0 0 7.4720 3.4659 4.5597 H 0 0 0 0 0 0 8.1700 4.4989 5.8009 H 0 0 0 0 0 0 6.5995 4.9125 5.1250 H 0 0 0 0 0 0 3.5543 1.4176 0.2765 H 0 0 0 0 0 0 1.3364 0.3691 -0.0572 H 0 0 0 0 0 0 -0.5082 3.5923 2.1525 H 0 0 0 0 0 0 1.7087 4.6327 2.4815 H 0 0 0 0 0 0 -1.1441 0.2186 1.0158 H 0 0 0 0 0 0 -1.1096 3.5586 -0.1514 H 0 0 0 0 0 0 -0.3356 4.8640 -2.3537 H 0 0 0 0 0 0 1.9231 5.5753 -1.6651 H 0 0 0 0 0 0 2.2422 6.9173 0.3994 H 0 0 0 0 0 0 0.2721 7.5366 1.7958 H 0 0 0 0 0 0 -1.9977 6.8212 1.1312 H 0 0 0 0 0 0 -2.7107 3.2295 -3.0216 H 0 0 0 0 0 0 -2.9429 3.4359 -5.4523 H 0 0 0 0 0 0 -3.2856 5.6620 -6.5069 H 0 0 0 0 0 0 -3.3940 7.7029 -5.0857 H 0 0 0 0 0 0 -3.1623 7.5192 -2.6261 H 0 0 0 0 0 0 -4.5528 5.6291 -0.5526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 40 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC00973709 > 70.1111 > 7.43941e-05 > 1 $$$$ ZINC00982752 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -1.3800 -4.1679 4.6676 C 0 0 0 0 0 0 -1.5911 -2.8308 3.9881 C 0 0 0 0 0 0 -1.2503 -1.6359 4.6581 C 0 0 0 0 0 0 -1.4417 -0.3920 4.0240 C 0 0 0 0 0 0 -1.9748 -0.3489 2.7218 C 0 0 0 0 0 0 -2.3158 -1.5366 2.0465 C 0 0 0 0 0 0 -2.1219 -2.7796 2.6811 C 0 0 0 0 0 0 -2.1983 1.2329 1.9108 S 0 0 0 0 0 0 -2.3445 2.2833 2.9283 O 0 0 0 0 0 0 -3.1668 1.0982 0.8121 O 0 0 0 0 0 0 -0.6637 1.5307 1.1614 N 0 0 0 0 0 0 -0.2846 2.9285 0.9706 C 0 0 0 0 0 0 -1.0469 3.6157 -0.1624 C 0 0 0 0 0 0 -0.5275 3.6762 -1.2755 O 0 0 0 0 0 0 -2.2587 4.1106 0.1428 N 0 0 0 0 0 0 -3.2464 4.6646 -0.7270 C 0 0 0 0 0 0 -2.8910 5.3426 -1.9196 C 0 0 0 0 0 0 -3.8789 5.8694 -2.7715 C 0 0 0 0 0 0 -5.2381 5.7368 -2.4411 C 0 0 0 0 0 0 -5.6069 5.0826 -1.2517 C 0 0 0 0 0 0 -4.6251 4.5478 -0.3860 C 0 0 0 0 0 0 -5.0667 3.8871 0.8894 C 0 0 0 0 0 0 -4.5414 4.1709 1.9641 O 0 0 0 0 0 0 -6.0089 2.9475 0.7536 N 0 0 0 0 0 0 -6.4265 2.0503 1.8246 C 0 0 0 0 0 0 -7.3631 2.7373 2.8319 C 0 0 0 0 0 0 -7.7847 1.7907 3.9387 C 0 0 0 0 0 0 -9.0382 1.1451 3.8889 C 0 0 0 0 0 0 -9.4182 0.2606 4.9173 C 0 0 0 0 0 0 -8.5469 0.0181 5.9970 C 0 0 0 0 0 0 -7.2947 0.6606 6.0485 C 0 0 0 0 0 0 -6.9141 1.5454 5.0213 C 0 0 0 0 0 0 0.0672 0.5812 0.5479 C 0 0 0 0 0 0 1.3589 0.2693 1.0167 C 0 0 0 0 0 0 2.1186 -0.7308 0.3821 C 0 0 0 0 0 0 1.5998 -1.4235 -0.7319 C 0 0 0 0 0 0 0.3083 -1.1038 -1.2147 C 0 0 0 0 0 0 -0.4480 -0.1011 -0.5729 C 0 0 0 0 0 0 -0.2768 -1.8177 -2.4200 C 0 0 0 0 0 0 2.4406 -2.4962 -1.4000 C 0 0 0 0 0 0 -2.1221 -4.8949 4.3362 H 0 0 0 0 0 0 -0.3890 -4.5570 4.4326 H 0 0 0 0 0 0 -1.4642 -4.0735 5.7507 H 0 0 0 0 0 0 -0.8404 -1.6674 5.6576 H 0 0 0 0 0 0 -1.1838 0.5296 4.5254 H 0 0 0 0 0 0 -2.7157 -1.4850 1.0442 H 0 0 0 0 0 0 -2.3794 -3.6902 2.1592 H 0 0 0 0 0 0 -0.4272 3.4878 1.8953 H 0 0 0 0 0 0 0.7807 3.0036 0.7494 H 0 0 0 0 0 0 -2.5802 3.9221 1.0876 H 0 0 0 0 0 0 -1.8563 5.4719 -2.2003 H 0 0 0 0 0 0 -3.5883 6.3789 -3.6787 H 0 0 0 0 0 0 -5.9955 6.1474 -3.0935 H 0 0 0 0 0 0 -6.6538 5.0096 -0.9945 H 0 0 0 0 0 0 -6.3162 2.7446 -0.1842 H 0 0 0 0 0 0 -6.9242 1.1882 1.3802 H 0 0 0 0 0 0 -5.5423 1.6641 2.3367 H 0 0 0 0 0 0 -6.8694 3.5984 3.2851 H 0 0 0 0 0 0 -8.2482 3.1232 2.3249 H 0 0 0 0 0 0 -9.7125 1.3242 3.0640 H 0 0 0 0 0 0 -10.3789 -0.2320 4.8781 H 0 0 0 0 0 0 -8.8389 -0.6599 6.7858 H 0 0 0 0 0 0 -6.6251 0.4758 6.8759 H 0 0 0 0 0 0 -5.9507 2.0350 5.0642 H 0 0 0 0 0 0 1.7675 0.7880 1.8713 H 0 0 0 0 0 0 3.1047 -0.9615 0.7577 H 0 0 0 0 0 0 -1.4296 0.1560 -0.9460 H 0 0 0 0 0 0 0.3530 -1.6640 -3.2964 H 0 0 0 0 0 0 -0.3554 -2.8882 -2.2303 H 0 0 0 0 0 0 -1.2738 -1.4455 -2.6577 H 0 0 0 0 0 0 1.9254 -3.4565 -1.3746 H 0 0 0 0 0 0 2.6364 -2.2339 -2.4399 H 0 0 0 0 0 0 3.4015 -2.6190 -0.9000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 33 1 0 0 0 12 13 1 0 0 0 12 48 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 50 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 40 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC00982752 > -12.7265 > 6.54262e-05 > 1 $$$$ ZINC00982886 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 4.4682 -4.7434 4.3437 C 0 0 0 0 0 0 3.2528 -4.1706 3.6442 C 0 0 0 0 0 0 2.6171 -3.0205 4.1601 C 0 0 0 0 0 0 1.4890 -2.4850 3.5070 C 0 0 0 0 0 0 1.0013 -3.1035 2.3402 C 0 0 0 0 0 0 1.6305 -4.2504 1.8189 C 0 0 0 0 0 0 2.7592 -4.7836 2.4724 C 0 0 0 0 0 0 -0.4146 -2.4024 1.4965 S 0 0 0 0 0 0 -1.2501 -1.6819 2.4672 O 0 0 0 0 0 0 -0.9933 -3.3969 0.5807 O 0 0 0 0 0 0 0.2806 -1.1748 0.4868 N 0 0 0 0 0 0 -0.5781 -0.0421 0.1491 C 0 0 0 0 0 0 -1.6308 -0.3781 -0.9064 C 0 0 0 0 0 0 -1.3794 -0.1474 -2.0879 O 0 0 0 0 0 0 -2.7731 -0.9272 -0.4605 N 0 0 0 0 0 0 -3.8586 -1.4719 -1.2100 C 0 0 0 0 0 0 -4.2013 -0.9724 -2.4910 C 0 0 0 0 0 0 -5.2692 -1.5281 -3.2189 C 0 0 0 0 0 0 -6.0188 -2.5846 -2.6745 C 0 0 0 0 0 0 -5.7020 -3.0802 -1.3967 C 0 0 0 0 0 0 -4.6300 -2.5333 -0.6539 C 0 0 0 0 0 0 -4.3471 -3.0754 0.7194 C 0 0 0 0 0 0 -4.1576 -2.3207 1.6716 O 0 0 0 0 0 0 -4.2550 -4.4072 0.8049 N 0 0 0 0 0 0 -3.7905 -5.1186 1.9901 C 0 0 0 0 0 0 -4.8672 -5.1973 3.0848 C 0 0 0 0 0 0 -4.3657 -5.9367 4.3097 C 0 0 0 0 0 0 -4.6856 -7.2969 4.5047 C 0 0 0 0 0 0 -4.2085 -7.9786 5.6413 C 0 0 0 0 0 0 -3.4101 -7.3038 6.5852 C 0 0 0 0 0 0 -3.0885 -5.9463 6.3923 C 0 0 0 0 0 0 -3.5654 -5.2637 5.2566 C 0 0 0 0 0 0 1.4304 -1.3268 -0.1956 C 0 0 0 0 0 0 1.5491 -2.3329 -1.1779 C 0 0 0 0 0 0 2.7549 -2.4913 -1.8876 C 0 0 0 0 0 0 3.8450 -1.6412 -1.6224 C 0 0 0 0 0 0 3.7273 -0.6283 -0.6518 C 0 0 0 0 0 0 2.5211 -0.4679 0.0575 C 0 0 0 0 0 0 5.3238 -1.8394 -2.4863 Cl 0 0 0 0 0 0 4.5157 -5.8257 4.2185 H 0 0 0 0 0 0 5.3795 -4.3098 3.9310 H 0 0 0 0 0 0 4.4405 -4.5312 5.4129 H 0 0 0 0 0 0 2.9908 -2.5448 5.0557 H 0 0 0 0 0 0 0.9940 -1.6047 3.8908 H 0 0 0 0 0 0 1.2463 -4.7093 0.9195 H 0 0 0 0 0 0 3.2434 -5.6621 2.0698 H 0 0 0 0 0 0 -1.0698 0.3416 1.0432 H 0 0 0 0 0 0 0.0209 0.7875 -0.2281 H 0 0 0 0 0 0 -2.8021 -1.1281 0.5348 H 0 0 0 0 0 0 -3.6535 -0.1543 -2.9349 H 0 0 0 0 0 0 -5.5131 -1.1370 -4.1960 H 0 0 0 0 0 0 -6.8431 -3.0057 -3.2323 H 0 0 0 0 0 0 -6.3018 -3.8755 -0.9782 H 0 0 0 0 0 0 -4.3573 -4.9265 -0.0524 H 0 0 0 0 0 0 -3.4853 -6.1225 1.6944 H 0 0 0 0 0 0 -2.8954 -4.6271 2.3780 H 0 0 0 0 0 0 -5.1749 -4.1957 3.3893 H 0 0 0 0 0 0 -5.7619 -5.6898 2.7025 H 0 0 0 0 0 0 -5.2967 -7.8230 3.7855 H 0 0 0 0 0 0 -4.4556 -9.0198 5.7897 H 0 0 0 0 0 0 -3.0449 -7.8268 7.4571 H 0 0 0 0 0 0 -2.4763 -5.4270 7.1154 H 0 0 0 0 0 0 -3.3143 -4.2217 5.1121 H 0 0 0 0 0 0 0.7120 -2.9809 -1.3975 H 0 0 0 0 0 0 2.8419 -3.2613 -2.6397 H 0 0 0 0 0 0 4.5638 0.0251 -0.4529 H 0 0 0 0 0 0 2.4404 0.3097 0.8029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 33 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 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 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC00982886 > -14.936 > 8.6242e-05 > 1 $$$$ ZINC00988506 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 11.2278 2.0545 1.9777 C 0 0 0 0 0 0 11.7667 1.9525 0.5658 C 0 0 0 0 0 0 12.5950 0.8688 0.2018 C 0 0 0 0 0 0 13.0991 0.7761 -1.1109 C 0 0 0 0 0 0 12.7743 1.7694 -2.0542 C 0 0 0 0 0 0 11.9522 2.8559 -1.6973 C 0 0 0 0 0 0 11.4480 2.9465 -0.3845 C 0 0 0 0 0 0 13.4002 1.6268 -3.7280 S 0 0 0 0 0 0 14.7531 1.0507 -3.6828 O 0 0 0 0 0 0 13.1202 2.8613 -4.4764 O 0 0 0 0 0 0 12.3899 0.3999 -4.4430 N 0 0 0 0 0 0 13.0675 -0.5471 -5.3200 C 0 0 0 0 0 0 11.0665 0.2648 -4.2115 C 0 0 0 0 0 0 10.2092 1.3824 -4.2850 C 0 0 0 0 0 0 8.8312 1.2427 -4.0358 C 0 0 0 0 0 0 8.2791 -0.0118 -3.7139 C 0 0 0 0 0 0 9.1364 -1.1377 -3.6519 C 0 0 0 0 0 0 10.5152 -0.9979 -3.9022 C 0 0 0 0 0 0 6.9224 -0.0531 -3.4817 O 0 0 0 0 0 0 6.3371 -1.2967 -3.1188 C 0 0 0 0 0 0 4.8374 -1.0595 -2.8961 C 0 0 2 0 0 0 4.6993 -0.1542 -2.3020 H 0 0 0 0 0 0 4.1591 -2.2410 -2.1755 C 0 0 0 0 0 0 2.8075 -1.9272 -1.7396 N 0 0 0 0 0 0 2.4549 -1.3284 -0.5257 C 0 0 0 0 0 0 3.2694 -0.8782 0.5353 C 0 0 0 0 0 0 2.6867 -0.3029 1.6796 C 0 0 0 0 0 0 1.2885 -0.1765 1.7666 C 0 0 0 0 0 0 0.4739 -0.6240 0.7090 C 0 0 0 0 0 0 1.0374 -1.2040 -0.4510 C 0 0 0 0 0 0 0.5099 -1.7423 -1.6731 C 0 0 0 0 0 0 1.6265 -2.1690 -2.4488 C 0 0 0 0 0 0 1.4350 -2.7344 -3.7266 C 0 0 0 0 0 0 0.1362 -2.8916 -4.2441 C 0 0 0 0 0 0 -0.9754 -2.4830 -3.4850 C 0 0 0 0 0 0 -0.7867 -1.9120 -2.2117 C 0 0 0 0 0 0 4.2520 -0.8796 -4.1713 O 0 0 0 0 0 0 11.1096 1.0665 2.4237 H 0 0 0 0 0 0 11.9111 2.6326 2.6003 H 0 0 0 0 0 0 10.2543 2.5459 1.9888 H 0 0 0 0 0 0 12.8482 0.1071 0.9254 H 0 0 0 0 0 0 13.7332 -0.0477 -1.4048 H 0 0 0 0 0 0 11.7129 3.6103 -2.4326 H 0 0 0 0 0 0 10.8182 3.7815 -0.1120 H 0 0 0 0 0 0 13.8154 -0.0293 -5.9225 H 0 0 0 0 0 0 13.5810 -1.3078 -4.7316 H 0 0 0 0 0 0 12.3780 -1.0375 -6.0079 H 0 0 0 0 0 0 10.6001 2.3562 -4.5425 H 0 0 0 0 0 0 8.1897 2.1096 -4.0951 H 0 0 0 0 0 0 8.7646 -2.1219 -3.4136 H 0 0 0 0 0 0 11.1507 -1.8689 -3.8396 H 0 0 0 0 0 0 6.7946 -1.6458 -2.1915 H 0 0 0 0 0 0 6.4994 -2.0578 -3.8844 H 0 0 0 0 0 0 4.7340 -2.5260 -1.2945 H 0 0 0 0 0 0 4.1339 -3.1234 -2.8154 H 0 0 0 0 0 0 4.3430 -0.9706 0.4771 H 0 0 0 0 0 0 3.3117 0.0414 2.4907 H 0 0 0 0 0 0 0.8384 0.2648 2.6440 H 0 0 0 0 0 0 -0.5987 -0.5231 0.7800 H 0 0 0 0 0 0 2.2868 -3.0358 -4.3180 H 0 0 0 0 0 0 -0.0053 -3.3213 -5.2250 H 0 0 0 0 0 0 -1.9734 -2.6014 -3.8809 H 0 0 0 0 0 0 -1.6430 -1.5942 -1.6362 H 0 0 0 0 0 0 4.6690 -0.1292 -4.5715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 13 1 0 0 0 12 45 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 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 32 1 0 0 0 24 25 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 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC00988506 > 21_S_37_20_23_22 > 16.8213 > 7.78275e-05 > 1 > 21_S_37_20_23_22 $$$$ ZINC00998596 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.3114 1.5094 -0.3047 C 0 0 0 0 0 0 -0.1046 2.8376 0.2873 C 0 0 0 0 0 0 -1.2488 2.9452 1.0961 C 0 0 0 0 0 0 -1.5809 4.2051 1.6197 C 0 0 0 0 0 0 -0.7581 5.3032 1.3157 C 0 0 0 0 0 0 0.3731 5.1047 0.4963 C 0 0 0 0 0 0 0.6845 3.8870 -0.0023 N 0 0 0 0 0 0 1.2364 6.2601 0.1783 C 0 0 0 0 0 0 2.2855 6.1768 -0.5635 N 0 0 0 0 0 0 2.9923 7.3171 -0.7762 N 0 0 0 0 0 0 4.1132 7.3951 -1.5097 C 0 0 0 0 0 0 4.6235 6.4314 -2.0763 O 0 0 0 0 0 0 4.7601 8.7734 -1.6378 C 0 0 0 0 0 0 4.2962 9.9525 -0.3216 S 0 0 0 0 0 0 5.3585 11.2868 -0.7706 C 0 0 0 0 0 0 5.9045 11.4384 -1.9791 N 0 0 0 0 0 0 6.6527 12.5910 -1.9062 N 0 0 0 0 0 0 6.4855 13.0423 -0.6631 C 0 0 0 0 0 0 5.6878 12.2634 0.0985 N 0 0 0 0 0 0 5.2879 12.4233 1.4896 C 0 0 0 0 0 0 6.0907 11.5412 2.4258 C 0 0 0 0 0 0 6.8978 12.0008 3.3936 C 0 0 0 0 0 0 7.1428 14.2841 -0.1479 C 0 0 0 0 0 0 8.1654 14.0086 0.8497 N 0 0 0 0 0 0 8.8728 14.8852 1.5922 C 0 0 0 0 0 0 8.6274 16.2726 1.4793 C 0 0 0 0 0 0 9.3514 17.1954 2.2553 C 0 0 0 0 0 0 10.3311 16.7435 3.1559 C 0 0 0 0 0 0 10.5920 15.3649 3.2812 C 0 0 0 0 0 0 9.8669 14.4251 2.4994 C 0 0 0 0 0 0 10.1605 13.0466 2.6509 C 0 0 0 0 0 0 11.1469 12.6155 3.5589 C 0 0 0 0 0 0 11.8561 13.5551 4.3282 C 0 0 0 0 0 0 11.5792 14.9273 4.1889 C 0 0 0 0 0 0 0.8851 1.6562 -1.2206 H 0 0 0 0 0 0 0.9330 0.9628 0.4041 H 0 0 0 0 0 0 -0.5606 0.9017 -0.5449 H 0 0 0 0 0 0 -1.8599 2.0810 1.3122 H 0 0 0 0 0 0 -2.4532 4.3273 2.2450 H 0 0 0 0 0 0 -0.9973 6.2800 1.7085 H 0 0 0 0 0 0 0.9518 7.2230 0.6040 H 0 0 0 0 0 0 2.6551 8.1579 -0.3307 H 0 0 0 0 0 0 5.8432 8.6446 -1.6350 H 0 0 0 0 0 0 4.4910 9.1869 -2.6101 H 0 0 0 0 0 0 5.3883 13.4692 1.7798 H 0 0 0 0 0 0 4.2297 12.1774 1.5836 H 0 0 0 0 0 0 5.9887 10.4736 2.2867 H 0 0 0 0 0 0 7.0298 13.0610 3.5616 H 0 0 0 0 0 0 7.4443 11.3234 4.0339 H 0 0 0 0 0 0 7.5960 14.8132 -0.9878 H 0 0 0 0 0 0 6.3768 14.9405 0.2658 H 0 0 0 0 0 0 8.4247 13.0356 0.9221 H 0 0 0 0 0 0 7.8836 16.6531 0.7962 H 0 0 0 0 0 0 9.1546 18.2530 2.1580 H 0 0 0 0 0 0 10.8822 17.4602 3.7477 H 0 0 0 0 0 0 9.6369 12.2986 2.0767 H 0 0 0 0 0 0 11.3607 11.5615 3.6632 H 0 0 0 0 0 0 12.6141 13.2241 5.0236 H 0 0 0 0 0 0 12.1303 15.6425 4.7822 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 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 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 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 18 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 2 0 0 0 21 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 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00998596 > -14.3691 > 8.68199e-05 > 1 $$$$ ZINC01049979 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 6.5671 -0.6892 2.3473 C 0 0 0 0 0 0 5.6368 -0.7264 1.1847 C 0 0 0 0 0 0 5.7396 -1.2122 -0.0887 C 0 0 0 0 0 0 4.5004 -0.9268 -0.7260 C 0 0 0 0 0 0 3.7322 -0.2876 0.2055 C 0 0 0 0 0 0 4.4124 -0.1631 1.3783 O 0 0 0 0 0 0 2.3843 0.2786 0.1683 C 0 0 0 0 0 0 1.2587 -0.5416 0.4340 C 0 0 0 0 0 0 -0.0202 0.0455 0.3505 C 0 0 0 0 0 0 -0.2265 1.3357 0.0280 N 0 0 0 0 0 0 0.8400 2.1179 -0.2293 C 0 0 0 0 0 0 2.1760 1.6494 -0.1585 C 0 0 0 0 0 0 3.3290 2.5708 -0.4714 C 0 0 0 0 0 0 3.3340 3.2043 -1.5240 O 0 0 0 0 0 0 4.2616 2.6696 0.4897 N 0 0 0 0 0 0 5.4745 3.4053 0.5314 C 0 0 0 0 0 0 5.9978 4.1474 -0.5550 C 0 0 0 0 0 0 7.2158 4.8377 -0.4179 C 0 0 0 0 0 0 7.9187 4.7900 0.7988 C 0 0 0 0 0 0 7.4057 4.0503 1.8807 C 0 0 0 0 0 0 6.1794 3.3509 1.7556 C 0 0 0 0 0 0 5.6145 2.6026 2.7700 O 0 0 0 0 0 0 6.2574 2.5919 4.0361 C 0 0 0 0 0 0 0.4834 3.5546 -0.5789 C 0 0 0 0 0 0 -1.5123 -0.8532 0.6604 S 0 0 0 0 0 0 -2.8704 0.3240 0.3753 C 0 0 0 0 0 0 -4.2506 -0.2895 0.5963 C 0 0 0 0 0 0 -4.4170 -1.4477 0.9815 O 0 0 0 0 0 0 -5.2321 0.5785 0.3256 O 0 0 0 0 0 0 -6.5791 0.1648 0.4839 C 0 0 0 0 0 0 -7.5586 1.2745 0.1519 C 0 0 0 0 0 0 -8.6601 1.5210 0.9978 C 0 0 0 0 0 0 -9.5808 2.5400 0.6829 C 0 0 0 0 0 0 -9.4060 3.3126 -0.4816 C 0 0 0 0 0 0 -8.3114 3.0650 -1.3325 C 0 0 0 0 0 0 -7.3909 2.0460 -1.0177 C 0 0 0 0 0 0 1.4226 -1.9506 0.7826 C 0 0 0 0 0 0 1.5604 -3.0664 1.0577 N 0 0 0 0 0 0 6.0206 -0.5599 3.2817 H 0 0 0 0 0 0 7.1388 -1.6146 2.4164 H 0 0 0 0 0 0 7.2694 0.1385 2.2487 H 0 0 0 0 0 0 6.6014 -1.7085 -0.5115 H 0 0 0 0 0 0 4.2065 -1.1533 -1.7405 H 0 0 0 0 0 0 4.1113 2.1158 1.3212 H 0 0 0 0 0 0 5.4900 4.2008 -1.5055 H 0 0 0 0 0 0 7.6100 5.4027 -1.2504 H 0 0 0 0 0 0 8.8544 5.3205 0.9018 H 0 0 0 0 0 0 7.9752 4.0355 2.7968 H 0 0 0 0 0 0 7.2542 2.1536 3.9738 H 0 0 0 0 0 0 6.3284 3.5960 4.4564 H 0 0 0 0 0 0 5.6749 1.9848 4.7291 H 0 0 0 0 0 0 1.0440 4.2570 0.0379 H 0 0 0 0 0 0 0.7094 3.7564 -1.6263 H 0 0 0 0 0 0 -0.5780 3.7516 -0.4235 H 0 0 0 0 0 0 -2.7494 1.1758 1.0440 H 0 0 0 0 0 0 -2.8064 0.6997 -0.6455 H 0 0 0 0 0 0 -6.7816 -0.6868 -0.1673 H 0 0 0 0 0 0 -6.7405 -0.1670 1.5108 H 0 0 0 0 0 0 -8.8015 0.9302 1.8914 H 0 0 0 0 0 0 -10.4220 2.7282 1.3344 H 0 0 0 0 0 0 -10.1123 4.0940 -0.7231 H 0 0 0 0 0 0 -8.1777 3.6558 -2.2273 H 0 0 0 0 0 0 -6.5530 1.8571 -1.6733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 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 37 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 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 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 23 49 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 54 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 3 0 0 0 M END > ZINC01049979 > -33.5884 > 8.81049e-05 > 1 $$$$ ZINC01057991 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 6.1220 -1.0577 -0.9940 C 0 0 0 0 0 0 4.6703 -1.0457 -0.5615 C 0 0 0 0 0 0 4.3407 -1.0660 0.8096 C 0 0 0 0 0 0 2.9916 -1.0565 1.2129 C 0 0 0 0 0 0 1.9677 -1.0278 0.2435 C 0 0 0 0 0 0 2.2945 -1.0097 -1.1282 C 0 0 0 0 0 0 3.6444 -1.0193 -1.5290 C 0 0 0 0 0 0 0.6169 -1.0183 0.6460 N 0 0 0 0 0 0 -0.1591 0.0511 0.9073 C 0 0 0 0 0 0 -1.3893 -0.3470 1.2629 N 0 0 0 0 0 0 -1.3895 -1.7354 1.2237 N 0 0 0 0 0 0 -0.1594 -2.0917 0.8466 C 0 0 0 0 0 0 0.4057 -3.7502 0.6325 S 0 0 0 0 0 0 -1.1464 -4.6353 1.0167 C 0 0 0 0 0 0 -1.0548 -6.1591 0.9261 C 0 0 0 0 0 0 -2.0777 -6.8237 1.0666 O 0 0 0 0 0 0 0.1648 -6.6732 0.6870 N 0 0 0 0 0 0 0.5828 -8.0243 0.5456 C 0 0 0 0 0 0 1.8783 -8.2454 0.0343 C 0 0 0 0 0 0 2.3761 -9.5530 -0.1262 C 0 0 0 0 0 0 1.5829 -10.6707 0.2303 C 0 0 0 0 0 0 0.2933 -10.4461 0.7484 C 0 0 0 0 0 0 -0.2070 -9.1401 0.9095 C 0 0 0 0 0 0 1.9859 -11.9823 0.1098 O 0 0 0 0 0 0 3.2772 -12.2481 -0.4242 C 0 0 0 0 0 0 3.5797 -13.7349 -0.4872 C 0 0 0 0 0 0 4.5183 -14.2223 -1.4214 C 0 0 0 0 0 0 4.8193 -15.5977 -1.4741 C 0 0 0 0 0 0 4.1870 -16.4918 -0.5886 C 0 0 0 0 0 0 3.2556 -16.0095 0.3511 C 0 0 0 0 0 0 2.9550 -14.6342 0.4036 C 0 0 0 0 0 0 0.2145 1.4648 0.8355 C 0 0 0 0 0 0 -0.4971 2.6077 1.0813 C 0 0 0 0 0 0 0.3857 3.6991 0.8476 C 0 0 0 0 0 0 1.5762 3.1438 0.4748 C 0 0 0 0 0 0 1.4880 1.7861 0.4627 O 0 0 0 0 0 0 6.4698 -2.0837 -1.1165 H 0 0 0 0 0 0 6.2508 -0.5356 -1.9426 H 0 0 0 0 0 0 6.7538 -0.5669 -0.2530 H 0 0 0 0 0 0 5.1201 -1.0882 1.5578 H 0 0 0 0 0 0 2.7465 -1.0695 2.2651 H 0 0 0 0 0 0 1.5138 -0.9870 -1.8748 H 0 0 0 0 0 0 3.8875 -1.0056 -2.5818 H 0 0 0 0 0 0 -1.4700 -4.3741 2.0248 H 0 0 0 0 0 0 -1.9283 -4.3000 0.3342 H 0 0 0 0 0 0 0.8750 -5.9677 0.5528 H 0 0 0 0 0 0 2.5047 -7.4111 -0.2454 H 0 0 0 0 0 0 3.3715 -9.6703 -0.5249 H 0 0 0 0 0 0 -0.3217 -11.2889 1.0279 H 0 0 0 0 0 0 -1.1983 -9.0252 1.3204 H 0 0 0 0 0 0 3.3508 -11.8332 -1.4309 H 0 0 0 0 0 0 4.0432 -11.7778 0.1941 H 0 0 0 0 0 0 5.0090 -13.5420 -2.1020 H 0 0 0 0 0 0 5.5356 -15.9671 -2.1937 H 0 0 0 0 0 0 4.4169 -17.5468 -0.6289 H 0 0 0 0 0 0 2.7708 -16.6933 1.0327 H 0 0 0 0 0 0 2.2411 -14.2698 1.1286 H 0 0 0 0 0 0 -1.5315 2.6410 1.3924 H 0 0 0 0 0 0 0.1759 4.7551 0.9405 H 0 0 0 0 0 0 2.5403 3.5462 0.1971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 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 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 44 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 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 26 1 0 0 0 25 51 1 0 0 0 25 52 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 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC01057991 > 22.5842 > 9.32642e-05 > 1 $$$$ ZINC01058098 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.3272 -0.4679 -2.1059 C 0 0 0 0 0 0 3.0580 0.1456 -1.4990 C 0 0 0 0 0 0 1.9635 0.1985 -2.4604 N 0 0 0 0 0 0 1.6280 1.1803 -3.3256 C 0 0 0 0 0 0 0.5607 0.8953 -4.0752 N 0 0 0 0 0 0 0.1583 -0.3578 -3.6757 N 0 0 0 0 0 0 1.0159 -0.7255 -2.7206 C 0 0 0 0 0 0 0.9537 -2.2689 -1.8667 S 0 0 0 0 0 0 -0.3818 -3.0752 -2.8193 C 0 0 0 0 0 0 -0.7102 -4.5013 -2.3770 C 0 0 0 0 0 0 -1.3983 -5.2080 -3.1089 O 0 0 0 0 0 0 -0.2061 -4.8925 -1.1933 N 0 0 0 0 0 0 -0.3277 -6.1349 -0.5149 C 0 0 0 0 0 0 0.5896 -6.3935 0.5260 C 0 0 0 0 0 0 0.5246 -7.5968 1.2542 C 0 0 0 0 0 0 -0.4627 -8.5567 0.9510 C 0 0 0 0 0 0 -1.3924 -8.2962 -0.0728 C 0 0 0 0 0 0 -1.3292 -7.0937 -0.8030 C 0 0 0 0 0 0 -0.5448 -9.7325 1.6512 O 0 0 0 0 0 0 0.5524 -10.5552 1.6433 C 0 0 0 0 0 0 1.1257 -10.9493 2.8685 C 0 0 0 0 0 0 2.2494 -11.7990 2.8854 C 0 0 0 0 0 0 2.8008 -12.2618 1.6745 C 0 0 0 0 0 0 2.2261 -11.8766 0.4474 C 0 0 0 0 0 0 1.1023 -11.0273 0.4315 C 0 0 0 0 0 0 2.3936 2.4617 -3.4397 C 0 0 0 0 0 0 2.2184 3.1674 -2.2176 O 0 0 0 0 0 0 2.8795 4.3646 -2.0588 C 0 0 0 0 0 0 3.6821 4.9743 -3.0557 C 0 0 0 0 0 0 4.3246 6.2016 -2.8008 C 0 0 0 0 0 0 4.1761 6.8358 -1.5516 C 0 0 0 0 0 0 3.3762 6.2368 -0.5588 C 0 0 0 0 0 0 2.7345 5.0102 -0.8150 C 0 0 0 0 0 0 4.8635 8.1582 -1.2810 C 0 0 0 0 0 0 4.1493 -1.4892 -2.4452 H 0 0 0 0 0 0 4.6835 0.1109 -2.9583 H 0 0 0 0 0 0 5.1311 -0.5007 -1.3699 H 0 0 0 0 0 0 3.2642 1.1500 -1.1301 H 0 0 0 0 0 0 2.7388 -0.4300 -0.6297 H 0 0 0 0 0 0 -1.2918 -2.4790 -2.7435 H 0 0 0 0 0 0 -0.1036 -3.1000 -3.8737 H 0 0 0 0 0 0 0.3929 -4.2023 -0.7641 H 0 0 0 0 0 0 1.3567 -5.6745 0.7729 H 0 0 0 0 0 0 1.2345 -7.7875 2.0455 H 0 0 0 0 0 0 -2.1584 -9.0230 -0.2994 H 0 0 0 0 0 0 -2.0659 -6.9276 -1.5744 H 0 0 0 0 0 0 0.7000 -10.5965 3.7963 H 0 0 0 0 0 0 2.6860 -12.0972 3.8274 H 0 0 0 0 0 0 3.6618 -12.9146 1.6868 H 0 0 0 0 0 0 2.6449 -12.2333 -0.4823 H 0 0 0 0 0 0 0.6615 -10.7354 -0.5106 H 0 0 0 0 0 0 3.4447 2.2348 -3.6227 H 0 0 0 0 0 0 2.0083 3.0403 -4.2809 H 0 0 0 0 0 0 3.8207 4.5272 -4.0278 H 0 0 0 0 0 0 4.9304 6.6558 -3.5717 H 0 0 0 0 0 0 3.2482 6.7147 0.4017 H 0 0 0 0 0 0 2.1214 4.5588 -0.0486 H 0 0 0 0 0 0 5.7920 8.2384 -1.8469 H 0 0 0 0 0 0 4.2135 8.9852 -1.5678 H 0 0 0 0 0 0 5.1055 8.2624 -0.2229 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 38 1 0 0 0 2 39 1 0 0 0 3 7 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 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 40 1 0 0 0 9 41 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 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 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 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01058098 > 8.4745 > 0.000113201 > 1 $$$$ ZINC01068461 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.0960 8.5641 -1.6315 C 0 0 0 0 0 0 -0.2989 7.6372 -0.9114 O 0 0 0 0 0 0 0.4183 8.0920 0.1774 C 0 0 0 0 0 0 0.4710 9.4549 0.5659 C 0 0 0 0 0 0 1.2495 9.8584 1.6678 C 0 0 0 0 0 0 1.9911 8.9103 2.3947 C 0 0 0 0 0 0 1.9476 7.5548 2.0224 C 0 0 0 0 0 0 1.1552 7.1411 0.9283 C 0 0 0 0 0 0 1.1383 5.7653 0.5604 N 0 0 0 0 0 0 0.0154 5.0076 0.6359 C 0 0 0 0 0 0 -1.0201 5.3953 1.1750 O 0 0 0 0 0 0 0.0731 3.5822 0.1514 C 0 0 0 0 0 0 0.4926 3.2718 -1.1613 C 0 0 0 0 0 0 0.5137 1.9348 -1.5987 C 0 0 0 0 0 0 0.1042 0.9019 -0.7343 C 0 0 0 0 0 0 -0.3435 1.1938 0.5748 C 0 0 0 0 0 0 -0.3613 2.5418 1.0022 C 0 0 0 0 0 0 -0.7845 0.1107 1.4783 N 0 3 0 0 0 0 -0.7965 -1.0367 1.0435 O 0 0 0 0 0 0 -1.1077 0.4074 2.6239 O 0 5 0 0 0 0 2.3829 5.1070 0.3661 N 0 0 0 0 0 0 3.2599 5.4482 -0.5893 C 0 0 0 0 0 0 3.1393 6.4468 -1.2960 O 0 0 0 0 0 0 4.4744 4.5056 -0.7500 C 0 0 0 0 0 0 4.9227 4.3738 -2.2366 C 0 0 0 0 0 0 3.9325 3.6646 -3.1548 C 0 0 0 0 0 0 4.0349 2.2713 -3.3592 C 0 0 0 0 0 0 3.1539 1.6170 -4.2417 C 0 0 0 0 0 0 2.1645 2.3516 -4.9232 C 0 0 0 0 0 0 2.0554 3.7405 -4.7194 C 0 0 0 0 0 0 2.9403 4.3963 -3.8422 C 0 0 0 0 0 0 5.6046 5.0397 0.1763 C 0 0 0 0 0 0 6.9989 4.4941 -0.1007 C 0 0 0 0 0 0 7.3378 3.1853 0.3024 C 0 0 0 0 0 0 8.6241 2.6742 0.0432 C 0 0 0 0 0 0 9.5785 3.4708 -0.6181 C 0 0 0 0 0 0 9.2460 4.7790 -1.0193 C 0 0 0 0 0 0 7.9597 5.2909 -0.7607 C 0 0 0 0 0 0 4.1207 3.2011 -0.2971 O 0 0 0 0 0 0 -1.8469 9.0274 -0.9900 H 0 0 0 0 0 0 -0.4844 9.3393 -2.0949 H 0 0 0 0 0 0 -1.6226 8.0400 -2.4288 H 0 0 0 0 0 0 -0.0724 10.2158 0.0282 H 0 0 0 0 0 0 1.2814 10.9005 1.9513 H 0 0 0 0 0 0 2.5917 9.2223 3.2369 H 0 0 0 0 0 0 2.5169 6.8310 2.5858 H 0 0 0 0 0 0 0.7894 4.0615 -1.8393 H 0 0 0 0 0 0 0.8326 1.7008 -2.6034 H 0 0 0 0 0 0 0.1221 -0.1207 -1.0839 H 0 0 0 0 0 0 -0.7152 2.7851 1.9951 H 0 0 0 0 0 0 2.4559 4.2370 0.8749 H 0 0 0 0 0 0 5.1420 5.3608 -2.6476 H 0 0 0 0 0 0 5.8610 3.8240 -2.3085 H 0 0 0 0 0 0 4.8031 1.7008 -2.8547 H 0 0 0 0 0 0 3.2431 0.5522 -4.4034 H 0 0 0 0 0 0 1.4916 1.8513 -5.6050 H 0 0 0 0 0 0 1.2998 4.3070 -5.2447 H 0 0 0 0 0 0 2.8574 5.4665 -3.7076 H 0 0 0 0 0 0 5.6606 6.1272 0.0931 H 0 0 0 0 0 0 5.3587 4.8466 1.2215 H 0 0 0 0 0 0 6.6069 2.5677 0.8055 H 0 0 0 0 0 0 8.8779 1.6704 0.3516 H 0 0 0 0 0 0 10.5656 3.0787 -0.8166 H 0 0 0 0 0 0 9.9788 5.3905 -1.5257 H 0 0 0 0 0 0 7.7166 6.2960 -1.0749 H 0 0 0 0 0 0 3.6339 2.7999 -1.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 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 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 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 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 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01068461 > 40.4057 > 6.80807e-05 > 1 $$$$ ZINC01076963 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.9051 1.4509 -1.5650 C 0 0 0 0 0 0 -1.6709 0.9884 -2.1802 N 0 0 0 0 0 0 -0.5357 0.5398 -1.6022 C 0 0 0 0 0 0 0.4082 0.1880 -2.4780 N 0 0 0 0 0 0 -0.1334 0.4355 -3.7184 N 0 0 0 0 0 0 -1.3579 0.9150 -3.4885 C 0 0 0 0 0 0 -2.4910 1.4134 -4.7459 S 0 0 0 0 0 0 -1.4492 1.1023 -6.2163 C 0 0 0 0 0 0 -2.1076 1.4366 -7.5556 C 0 0 0 0 0 0 -1.4582 1.2917 -8.5875 O 0 0 0 0 0 0 -3.3751 1.8837 -7.5066 N 0 0 0 0 0 0 -4.2528 2.2769 -8.5533 C 0 0 0 0 0 0 -5.4291 2.9611 -8.1828 C 0 0 0 0 0 0 -6.3590 3.3748 -9.1562 C 0 0 0 0 0 0 -6.1299 3.1039 -10.5271 C 0 0 0 0 0 0 -4.9591 2.4131 -10.8928 C 0 0 0 0 0 0 -4.0276 1.9987 -9.9220 C 0 0 0 0 0 0 -6.9821 3.4681 -11.5462 O 0 0 0 0 0 0 -8.1670 4.1825 -11.2162 C 0 0 0 0 0 0 -9.0048 4.5058 -12.4408 C 0 0 0 0 0 0 -8.9331 3.6966 -13.5952 C 0 0 0 0 0 0 -9.7278 3.9924 -14.7201 C 0 0 0 0 0 0 -10.6028 5.0955 -14.6942 C 0 0 0 0 0 0 -10.6843 5.9012 -13.5421 C 0 0 0 0 0 0 -9.8893 5.6051 -12.4172 C 0 0 0 0 0 0 -0.3577 0.4386 -0.1183 C 0 0 0 0 0 0 -0.6187 1.7251 0.4306 O 0 0 0 0 0 0 -0.5583 1.8726 1.7981 C 0 0 0 0 0 0 -0.2099 0.8357 2.7006 C 0 0 0 0 0 0 -0.1775 1.0806 4.0877 C 0 0 0 0 0 0 -0.4903 2.3579 4.5888 C 0 0 0 0 0 0 -0.8349 3.3926 3.6998 C 0 0 0 0 0 0 -0.8671 3.1475 2.3135 C 0 0 0 0 0 0 -2.8894 2.5386 -1.4944 H 0 0 0 0 0 0 -3.7629 1.1432 -2.1630 H 0 0 0 0 0 0 -3.0180 1.0318 -0.5654 H 0 0 0 0 0 0 -0.5311 1.6856 -6.1353 H 0 0 0 0 0 0 -1.1581 0.0515 -6.2352 H 0 0 0 0 0 0 -3.7274 1.9803 -6.5654 H 0 0 0 0 0 0 -5.6290 3.1809 -7.1444 H 0 0 0 0 0 0 -7.2413 3.8985 -8.8232 H 0 0 0 0 0 0 -4.7729 2.1964 -11.9344 H 0 0 0 0 0 0 -3.1521 1.4639 -10.2568 H 0 0 0 0 0 0 -8.7838 3.5929 -10.5364 H 0 0 0 0 0 0 -7.9055 5.1159 -10.7150 H 0 0 0 0 0 0 -8.2653 2.8472 -13.6204 H 0 0 0 0 0 0 -9.6651 3.3719 -15.6023 H 0 0 0 0 0 0 -11.2118 5.3224 -15.5575 H 0 0 0 0 0 0 -11.3571 6.7463 -13.5211 H 0 0 0 0 0 0 -9.9588 6.2260 -11.5360 H 0 0 0 0 0 0 -1.0497 -0.3094 0.2711 H 0 0 0 0 0 0 0.6631 0.1224 0.1030 H 0 0 0 0 0 0 0.0410 -0.1567 2.3591 H 0 0 0 0 0 0 0.0905 0.2862 4.7694 H 0 0 0 0 0 0 -0.4634 2.5446 5.6530 H 0 0 0 0 0 0 -1.0729 4.3756 4.0797 H 0 0 0 0 0 0 -1.1301 3.9470 1.6362 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 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 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 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 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 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 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 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01076963 > 7.07694 > 9.87232e-05 > 1 $$$$ ZINC01081853 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.3862 -10.3825 -5.0363 C 0 0 0 0 0 0 0.9691 -9.8437 -6.2823 O 0 0 0 0 0 0 0.5577 -8.5269 -6.3289 C 0 0 0 0 0 0 0.5268 -7.6731 -5.1965 C 0 0 0 0 0 0 0.0955 -6.3334 -5.3067 C 0 0 0 0 0 0 -0.3099 -5.8424 -6.5668 C 0 0 0 0 0 0 -0.2833 -6.6802 -7.6962 C 0 0 0 0 0 0 0.1483 -8.0192 -7.5838 C 0 0 0 0 0 0 0.1774 -8.9266 -8.8054 C 0 0 0 0 0 0 -0.2598 -8.2765 -9.9945 O 0 0 0 0 0 0 -0.2772 -8.9984 -11.1670 C 0 0 0 0 0 0 0.1127 -10.3557 -11.2775 C 0 0 0 0 0 0 0.0610 -11.0129 -12.5232 C 0 0 0 0 0 0 -0.3789 -10.3345 -13.6829 C 0 0 0 0 0 0 -0.7669 -8.9804 -13.5675 C 0 0 0 0 0 0 -0.7153 -8.3233 -12.3226 C 0 0 0 0 0 0 -0.4319 -11.0264 -14.9876 N 0 3 0 0 0 0 -0.8210 -10.3934 -15.9639 O 0 0 0 0 0 0 -0.0841 -12.2023 -15.0336 O 0 5 0 0 0 0 0.0790 -5.4815 -4.1064 C 0 0 0 0 0 0 -0.3027 -4.2549 -4.1437 N 0 0 0 0 0 0 -0.2799 -3.5577 -2.9819 N 0 0 0 0 0 0 -0.6347 -2.2688 -2.8672 C 0 0 0 0 0 0 -0.9591 -1.5586 -3.8182 O 0 0 0 0 0 0 -0.5203 -1.6976 -1.4820 C 0 0 0 0 0 0 -0.8019 -2.4829 -0.3385 C 0 0 0 0 0 0 -0.6947 -1.9257 0.9508 C 0 0 0 0 0 0 -0.3182 -0.5788 1.1081 C 0 0 0 0 0 0 -0.0577 0.2198 -0.0237 C 0 0 0 0 0 0 -0.1642 -0.3414 -1.3140 C 0 0 0 0 0 0 0.3352 1.6770 0.1509 C 0 0 0 0 0 0 1.7109 1.8025 0.5994 N 0 0 0 0 0 0 2.8514 1.2716 0.0341 C 0 0 0 0 0 0 3.9103 1.6794 0.7950 C 0 0 0 0 0 0 3.3120 2.4723 1.8134 C 0 0 0 0 0 0 1.9970 2.5476 1.6889 N 0 0 0 0 0 0 2.2524 -9.8502 -4.6411 H 0 0 0 0 0 0 0.5799 -10.3606 -4.3019 H 0 0 0 0 0 0 1.6760 -11.4241 -5.1746 H 0 0 0 0 0 0 0.8333 -8.0325 -4.2266 H 0 0 0 0 0 0 -0.6444 -4.8198 -6.6774 H 0 0 0 0 0 0 -0.5977 -6.2847 -8.6510 H 0 0 0 0 0 0 1.2002 -9.2842 -8.9347 H 0 0 0 0 0 0 -0.4598 -9.7883 -8.5998 H 0 0 0 0 0 0 0.4559 -10.9177 -10.4222 H 0 0 0 0 0 0 0.3626 -12.0485 -12.5871 H 0 0 0 0 0 0 -1.1071 -8.4387 -14.4384 H 0 0 0 0 0 0 -1.0154 -7.2877 -12.2512 H 0 0 0 0 0 0 0.4057 -5.9253 -3.1645 H 0 0 0 0 0 0 0.0339 -4.0507 -2.1619 H 0 0 0 0 0 0 -1.1158 -3.5117 -0.4370 H 0 0 0 0 0 0 -0.9085 -2.5281 1.8221 H 0 0 0 0 0 0 -0.2340 -0.1536 2.0988 H 0 0 0 0 0 0 0.0277 0.2673 -2.1875 H 0 0 0 0 0 0 0.2250 2.2218 -0.7872 H 0 0 0 0 0 0 -0.3301 2.1503 0.8748 H 0 0 0 0 0 0 2.8083 0.6523 -0.8502 H 0 0 0 0 0 0 4.9546 1.4492 0.6484 H 0 0 0 0 0 0 3.7892 2.9936 2.6310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 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 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 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 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 22 50 1 0 0 0 23 24 2 0 0 0 23 25 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 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01081853 > 44.3225 > 6.04926e-05 > 1 $$$$ ZINC01082465 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -12.5614 3.1815 -1.3291 C 0 0 0 0 0 0 -12.0276 1.9606 -1.8200 O 0 0 0 0 0 0 -10.8153 1.5358 -1.3236 C 0 0 0 0 0 0 -10.2868 0.3469 -1.8614 C 0 0 0 0 0 0 -9.0517 -0.1603 -1.4143 C 0 0 0 0 0 0 -8.3134 0.5126 -0.4187 C 0 0 0 0 0 0 -8.8476 1.6992 0.1282 C 0 0 0 0 0 0 -10.0818 2.2113 -0.3181 C 0 0 0 0 0 0 -7.0257 -0.0364 0.0497 C 0 0 0 0 0 0 -7.0241 -1.3055 0.6626 C 0 0 0 0 0 0 -5.8209 -1.8665 1.1292 C 0 0 0 0 0 0 -4.6480 -1.2158 1.0060 N 0 0 0 0 0 0 -4.6331 -0.0076 0.4150 C 0 0 0 0 0 0 -5.7859 0.6357 -0.0864 C 0 0 0 0 0 0 -5.6981 1.9404 -0.7352 C 0 0 0 0 0 0 -5.6322 2.9755 -1.2482 N 0 0 0 0 0 0 -3.0163 0.7132 0.3204 S 0 0 0 0 0 0 -1.8741 -0.4748 1.1070 C 0 0 0 0 0 0 -0.4097 -0.0380 1.1414 C 0 0 0 0 0 0 0.4143 -0.7801 1.6693 O 0 0 0 0 0 0 -0.1225 1.1476 0.5749 N 0 0 0 0 0 0 1.1177 1.8308 0.4348 C 0 0 0 0 0 0 2.3212 1.4292 1.0616 C 0 0 0 0 0 0 3.5000 2.1736 0.8710 C 0 0 0 0 0 0 3.4932 3.3240 0.0604 C 0 0 0 0 0 0 2.2967 3.7440 -0.5696 C 0 0 0 0 0 0 1.1226 2.9900 -0.3709 C 0 0 0 0 0 0 2.1936 4.8560 -1.3767 O 0 0 0 0 0 0 3.3612 5.6331 -1.5989 C 0 0 0 0 0 0 -5.7615 -3.1957 1.7775 C 0 0 0 0 0 0 -6.6806 -4.2156 1.4405 C 0 0 0 0 0 0 -6.6326 -5.4795 2.0621 C 0 0 0 0 0 0 -5.6544 -5.7568 3.0469 C 0 0 0 0 0 0 -4.7361 -4.7463 3.3860 C 0 0 0 0 0 0 -4.7881 -3.4852 2.7613 C 0 0 0 0 0 0 -5.5328 -6.9599 3.7063 O 0 0 0 0 0 0 -6.4374 -8.0020 3.3720 C 0 0 0 0 0 0 -12.7639 3.1261 -0.2587 H 0 0 0 0 0 0 -11.8910 4.0188 -1.5281 H 0 0 0 0 0 0 -13.5057 3.3893 -1.8322 H 0 0 0 0 0 0 -10.8372 -0.1785 -2.6284 H 0 0 0 0 0 0 -8.6660 -1.0730 -1.8448 H 0 0 0 0 0 0 -8.3039 2.2282 0.8976 H 0 0 0 0 0 0 -10.4435 3.1251 0.1278 H 0 0 0 0 0 0 -7.9569 -1.8346 0.7908 H 0 0 0 0 0 0 -1.9360 -1.4280 0.5813 H 0 0 0 0 0 0 -2.2015 -0.6560 2.1311 H 0 0 0 0 0 0 -0.9282 1.6018 0.1686 H 0 0 0 0 0 0 2.3701 0.5582 1.6970 H 0 0 0 0 0 0 4.4142 1.8586 1.3522 H 0 0 0 0 0 0 4.4183 3.8665 -0.0598 H 0 0 0 0 0 0 0.2148 3.3182 -0.8556 H 0 0 0 0 0 0 4.1422 5.0486 -2.0872 H 0 0 0 0 0 0 3.1174 6.4691 -2.2544 H 0 0 0 0 0 0 3.7478 6.0473 -0.6668 H 0 0 0 0 0 0 -7.4309 -4.0385 0.6849 H 0 0 0 0 0 0 -7.3574 -6.2209 1.7631 H 0 0 0 0 0 0 -3.9818 -4.9423 4.1341 H 0 0 0 0 0 0 -4.0692 -2.7298 3.0438 H 0 0 0 0 0 0 -7.4689 -7.7179 3.5844 H 0 0 0 0 0 0 -6.3484 -8.2858 2.3225 H 0 0 0 0 0 0 -6.2085 -8.8829 3.9716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 3 0 0 0 17 18 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 22 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01082465 > -22.6176 > 0.000107954 > 1 $$$$ ZINC01082836 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.2675 -3.4089 -0.4305 C 0 0 0 0 0 0 0.9612 -2.1135 -0.7070 C 0 0 0 0 0 0 0.6247 -0.8394 -0.3458 C 0 0 0 0 0 0 1.6293 0.0225 -0.8591 C 0 0 0 0 0 0 2.5647 -0.7241 -1.5294 C 0 0 0 0 0 0 2.1482 -2.0497 -1.4306 N 0 0 0 0 0 0 2.8182 -3.1651 -1.9732 C 0 0 0 0 0 0 3.8782 -3.7616 -1.2611 C 0 0 0 0 0 0 4.5469 -4.8769 -1.8040 C 0 0 0 0 0 0 4.1558 -5.3926 -3.0549 C 0 0 0 0 0 0 3.0971 -4.7948 -3.7658 C 0 0 0 0 0 0 2.4265 -3.6793 -3.2256 C 0 0 0 0 0 0 4.7978 -6.4641 -3.5743 F 0 0 0 0 0 0 3.8169 -0.3219 -2.2565 C 0 0 0 0 0 0 1.6120 1.4800 -0.6655 C 0 0 0 0 0 0 2.5323 2.2466 -1.1299 N 0 0 0 0 0 0 2.4171 3.5748 -0.8931 N 0 0 0 0 0 0 3.3116 4.4910 -1.2917 C 0 0 0 0 0 0 4.3693 4.2202 -1.8597 O 0 0 0 0 0 0 2.9765 5.9075 -0.9211 C 0 0 0 0 0 0 1.6463 6.3827 -0.9684 C 0 0 0 0 0 0 1.3542 7.7189 -0.6314 C 0 0 0 0 0 0 2.3830 8.6124 -0.2482 C 0 0 0 0 0 0 3.7121 8.1336 -0.2188 C 0 0 0 0 0 0 4.0066 6.7987 -0.5565 C 0 0 0 0 0 0 2.1159 9.9083 0.0550 N 0 0 0 0 0 0 1.0932 10.6494 -0.6892 C 0 0 0 0 0 0 1.1163 10.4971 -2.2060 C 0 0 0 0 0 0 2.3402 10.5012 -2.9105 C 0 0 0 0 0 0 2.3533 10.3641 -4.3120 C 0 0 0 0 0 0 1.1424 10.2306 -5.0177 C 0 0 0 0 0 0 -0.0814 10.2351 -4.3213 C 0 0 0 0 0 0 -0.0947 10.3699 -2.9192 C 0 0 0 0 0 0 2.7334 10.7278 1.4633 S 0 0 0 0 0 0 1.6447 11.5800 1.9597 O 0 0 0 0 0 0 3.3538 9.7138 2.3249 O 0 0 0 0 0 0 4.0383 11.7889 0.7712 C 0 0 0 0 0 0 -0.0493 -3.8869 -1.3577 H 0 0 0 0 0 0 0.9251 -4.0981 0.0999 H 0 0 0 0 0 0 -0.6186 -3.2535 0.1849 H 0 0 0 0 0 0 -0.2474 -0.5604 0.2278 H 0 0 0 0 0 0 4.1749 -3.3609 -0.3027 H 0 0 0 0 0 0 5.3604 -5.3390 -1.2647 H 0 0 0 0 0 0 2.8036 -5.1941 -4.7252 H 0 0 0 0 0 0 1.6153 -3.2154 -3.7676 H 0 0 0 0 0 0 4.5343 0.1209 -1.5653 H 0 0 0 0 0 0 4.3084 -1.1569 -2.7537 H 0 0 0 0 0 0 3.5936 0.4237 -3.0198 H 0 0 0 0 0 0 0.7771 1.9000 -0.1025 H 0 0 0 0 0 0 1.6088 3.8729 -0.3716 H 0 0 0 0 0 0 0.8400 5.7349 -1.2794 H 0 0 0 0 0 0 0.3280 8.0505 -0.6772 H 0 0 0 0 0 0 4.5236 8.7865 0.0633 H 0 0 0 0 0 0 5.0310 6.4535 -0.5329 H 0 0 0 0 0 0 0.1147 10.3759 -0.2929 H 0 0 0 0 0 0 1.1980 11.7168 -0.4926 H 0 0 0 0 0 0 3.2736 10.5973 -2.3752 H 0 0 0 0 0 0 3.2930 10.3579 -4.8453 H 0 0 0 0 0 0 1.1527 10.1241 -6.0929 H 0 0 0 0 0 0 -1.0105 10.1345 -4.8637 H 0 0 0 0 0 0 -1.0397 10.3729 -2.3955 H 0 0 0 0 0 0 3.6006 12.4734 0.0493 H 0 0 0 0 0 0 4.4850 12.3497 1.5896 H 0 0 0 0 0 0 4.7922 11.1649 0.2988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 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 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 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 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01082836 > -20.5232 > 0.000110957 > 1 $$$$ ZINC01083023 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.7430 -3.8408 -0.9279 C 0 0 0 0 0 0 0.6458 -2.5535 -0.1733 C 0 0 0 0 0 0 0.5793 -2.3282 1.1726 C 0 0 0 0 0 0 0.5075 -0.9233 1.3613 C 0 0 0 0 0 0 0.5187 -0.3028 0.1380 C 0 0 0 0 0 0 0.6115 -1.3173 -0.8142 N 0 0 0 0 0 0 0.6800 -1.1287 -2.2132 C 0 0 0 0 0 0 1.8800 -0.6576 -2.7855 C 0 0 0 0 0 0 1.9699 -0.4597 -4.1775 C 0 0 0 0 0 0 0.8590 -0.7335 -4.9995 C 0 0 0 0 0 0 -0.3403 -1.2050 -4.4289 C 0 0 0 0 0 0 -0.4341 -1.4038 -3.0377 C 0 0 0 0 0 0 -1.5948 -1.8596 -2.5076 F 0 0 0 0 0 0 0.4494 1.1508 -0.2370 C 0 0 0 0 0 0 0.4350 -0.2968 2.6895 C 0 0 0 0 0 0 0.4369 0.9776 2.8516 N 0 0 0 0 0 0 0.3621 1.4459 4.1199 N 0 0 0 0 0 0 0.3787 2.7470 4.4442 C 0 0 0 0 0 0 0.5343 3.6582 3.6319 O 0 0 0 0 0 0 0.2721 3.0361 5.9142 C 0 0 0 0 0 0 -0.5738 2.2704 6.7505 C 0 0 0 0 0 0 -0.6765 2.5697 8.1229 C 0 0 0 0 0 0 0.0563 3.6414 8.6735 C 0 0 0 0 0 0 0.8929 4.4133 7.8416 C 0 0 0 0 0 0 0.9928 4.1161 6.4686 C 0 0 0 0 0 0 -0.0773 3.9798 10.1483 C 0 0 0 0 0 0 -1.4513 4.2768 10.5564 N 0 0 0 0 0 0 -2.1640 3.3381 11.2204 C 0 0 0 0 0 0 -1.6409 2.7067 12.3732 C 0 0 0 0 0 0 -2.3807 1.7142 13.0451 C 0 0 0 0 0 0 -3.6528 1.3416 12.5723 C 0 0 0 0 0 0 -4.1850 1.9671 11.4294 C 0 0 0 0 0 0 -3.4444 2.9595 10.7587 C 0 0 0 0 0 0 -2.0310 5.8906 10.2314 S 0 0 0 0 0 0 -3.2303 6.0803 11.0572 O 0 0 0 0 0 0 -0.8759 6.7890 10.3604 O 0 0 0 0 0 0 -2.5377 5.8363 8.4836 C 0 0 0 0 0 0 -0.1638 -4.0213 -1.5056 H 0 0 0 0 0 0 1.5894 -3.8302 -1.6150 H 0 0 0 0 0 0 0.8769 -4.6819 -0.2477 H 0 0 0 0 0 0 0.5868 -3.0925 1.9361 H 0 0 0 0 0 0 2.7283 -0.4479 -2.1501 H 0 0 0 0 0 0 2.8903 -0.0971 -4.6129 H 0 0 0 0 0 0 0.9252 -0.5815 -6.0675 H 0 0 0 0 0 0 -1.1945 -1.4157 -5.0548 H 0 0 0 0 0 0 1.3840 1.6551 0.0090 H 0 0 0 0 0 0 0.2516 1.3053 -1.2967 H 0 0 0 0 0 0 -0.3496 1.6520 0.3098 H 0 0 0 0 0 0 0.3824 -0.9617 3.5530 H 0 0 0 0 0 0 0.2971 0.7579 4.8523 H 0 0 0 0 0 0 -1.1640 1.4609 6.3457 H 0 0 0 0 0 0 -1.3299 1.9832 8.7535 H 0 0 0 0 0 0 1.4486 5.2475 8.2473 H 0 0 0 0 0 0 1.6256 4.7209 5.8329 H 0 0 0 0 0 0 0.3319 3.1355 10.7021 H 0 0 0 0 0 0 0.5721 4.8184 10.4004 H 0 0 0 0 0 0 -0.6753 2.9919 12.7639 H 0 0 0 0 0 0 -1.9743 1.2446 13.9289 H 0 0 0 0 0 0 -4.2234 0.5840 13.0906 H 0 0 0 0 0 0 -5.1651 1.6907 11.0690 H 0 0 0 0 0 0 -3.8712 3.4308 9.8872 H 0 0 0 0 0 0 -3.2930 5.0689 8.3479 H 0 0 0 0 0 0 -2.9470 6.8090 8.2211 H 0 0 0 0 0 0 -1.6715 5.6277 7.8607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 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 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 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 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 28 1 0 0 0 27 34 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01083023 > -7.83689 > 5.14859e-05 > 1 $$$$ ZINC01083059 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.1219 -2.6006 0.1932 C 0 0 0 0 0 0 -2.0580 -1.5501 0.1774 C 0 0 0 0 0 0 -2.1649 -0.1886 0.1322 C 0 0 0 0 0 0 -0.8463 0.3374 0.1441 C 0 0 0 0 0 0 0.0520 -0.6982 0.1921 C 0 0 0 0 0 0 -0.7038 -1.8682 0.2155 N 0 0 0 0 0 0 -0.1887 -3.1793 0.2717 C 0 0 0 0 0 0 0.1666 -3.7409 1.5146 C 0 0 0 0 0 0 0.6806 -5.0518 1.5699 C 0 0 0 0 0 0 0.8384 -5.7971 0.3853 C 0 0 0 0 0 0 0.4840 -5.2342 -0.8561 C 0 0 0 0 0 0 -0.0302 -3.9235 -0.9146 C 0 0 0 0 0 0 1.3308 -7.0560 0.4399 F 0 0 0 0 0 0 1.5546 -0.7058 0.2196 C 0 0 0 0 0 0 -0.5568 1.7786 0.1101 C 0 0 0 0 0 0 0.6419 2.2402 0.1292 N 0 0 0 0 0 0 0.7945 3.5851 0.0943 N 0 0 0 0 0 0 1.9812 4.2089 0.1284 C 0 0 0 0 0 0 3.0599 3.6313 0.2598 O 0 0 0 0 0 0 1.9124 5.7082 0.0735 C 0 0 0 0 0 0 0.9668 6.3673 -0.7465 C 0 0 0 0 0 0 0.9309 7.7743 -0.8003 C 0 0 0 0 0 0 1.8438 8.5382 -0.0441 C 0 0 0 0 0 0 2.7943 7.8850 0.7669 C 0 0 0 0 0 0 2.8323 6.4781 0.8179 C 0 0 0 0 0 0 1.8213 10.0551 -0.1241 C 0 0 0 0 0 0 2.0004 10.5712 -1.4822 N 0 0 0 0 0 0 0.9224 11.0039 -2.1757 C 0 0 0 0 0 0 0.0255 11.9440 -1.6161 C 0 0 0 0 0 0 -1.1067 12.3716 -2.3365 C 0 0 0 0 0 0 -1.3552 11.8646 -3.6256 C 0 0 0 0 0 0 -0.4666 10.9331 -4.1941 C 0 0 0 0 0 0 0.6652 10.5065 -3.4727 C 0 0 0 0 0 0 3.6410 10.6731 -2.0689 S 0 0 0 0 0 0 3.6132 11.5530 -3.2442 O 0 0 0 0 0 0 4.4861 10.9887 -0.9095 O 0 0 0 0 0 0 4.0185 8.9812 -2.6248 C 0 0 0 0 0 0 -3.0524 -3.2389 -0.6878 H 0 0 0 0 0 0 -3.0339 -3.2317 1.0779 H 0 0 0 0 0 0 -4.1147 -2.1507 0.2021 H 0 0 0 0 0 0 -3.0914 0.3661 0.0975 H 0 0 0 0 0 0 0.0447 -3.1642 2.4199 H 0 0 0 0 0 0 0.9557 -5.4889 2.5182 H 0 0 0 0 0 0 0.6093 -5.8106 -1.7606 H 0 0 0 0 0 0 -0.3016 -3.4861 -1.8643 H 0 0 0 0 0 0 1.9224 -0.2286 1.1281 H 0 0 0 0 0 0 1.9770 -1.7086 0.1781 H 0 0 0 0 0 0 1.9558 -0.1502 -0.6283 H 0 0 0 0 0 0 -1.4087 2.4590 0.0685 H 0 0 0 0 0 0 -0.0480 4.1350 0.0509 H 0 0 0 0 0 0 0.2744 5.8026 -1.3540 H 0 0 0 0 0 0 0.2085 8.2696 -1.4340 H 0 0 0 0 0 0 3.5099 8.4576 1.3407 H 0 0 0 0 0 0 3.5731 5.9828 1.4314 H 0 0 0 0 0 0 0.8739 10.3780 0.3059 H 0 0 0 0 0 0 2.5820 10.4755 0.5340 H 0 0 0 0 0 0 0.2084 12.3606 -0.6366 H 0 0 0 0 0 0 -1.7802 13.0959 -1.9020 H 0 0 0 0 0 0 -2.2207 12.1967 -4.1812 H 0 0 0 0 0 0 -0.6485 10.5490 -5.1872 H 0 0 0 0 0 0 1.3375 9.7957 -3.9273 H 0 0 0 0 0 0 3.3032 8.6801 -3.3835 H 0 0 0 0 0 0 5.0230 8.9798 -3.0417 H 0 0 0 0 0 0 3.9773 8.3026 -1.7766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 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 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 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 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 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 28 1 0 0 0 27 34 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01083059 > -19.7241 > 7.35419e-05 > 1 $$$$ ZINC01084789 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.0672 -0.3910 2.7738 C 0 0 0 0 0 0 5.8905 0.3996 1.6074 O 0 0 0 0 0 0 4.6047 0.6574 1.1869 C 0 0 0 0 0 0 4.4583 1.4003 -0.0001 C 0 0 0 0 0 0 3.1804 1.7088 -0.5049 C 0 0 0 0 0 0 2.0173 1.2776 0.1660 C 0 0 0 0 0 0 2.1630 0.5424 1.3619 C 0 0 0 0 0 0 3.4396 0.2297 1.8688 C 0 0 0 0 0 0 0.6828 1.6165 -0.3640 C 0 0 0 0 0 0 0.3166 2.9757 -0.4296 C 0 0 0 0 0 0 -0.9538 3.3401 -0.9059 C 0 0 0 0 0 0 -1.8400 2.4220 -1.3395 N 0 0 0 0 0 0 -1.5008 1.1201 -1.2848 C 0 0 0 0 0 0 -0.2565 0.6528 -0.8084 C 0 0 0 0 0 0 0.0567 -0.7728 -0.7878 C 0 0 0 0 0 0 0.3096 -1.9019 -0.7688 N 0 0 0 0 0 0 -2.7866 0.0346 -1.8475 S 0 0 0 0 0 0 -4.0477 1.0229 -2.7186 C 0 0 0 0 0 0 -5.0908 1.6644 -1.8009 C 0 0 0 0 0 0 -6.2789 1.3855 -1.9461 O 0 0 0 0 0 0 -4.6291 2.5197 -0.8761 N 0 0 0 0 0 0 -5.3564 3.2581 0.1030 C 0 0 0 0 0 0 -6.6449 3.7708 -0.1860 C 0 0 0 0 0 0 -7.3461 4.5351 0.7649 C 0 0 0 0 0 0 -6.7668 4.8061 2.0166 C 0 0 0 0 0 0 -5.4837 4.3114 2.3144 C 0 0 0 0 0 0 -4.7721 3.5425 1.3686 C 0 0 0 0 0 0 -3.4510 3.0520 1.7453 C 0 0 0 0 0 0 -2.4011 2.6638 2.0435 N 0 0 0 0 0 0 -1.4387 4.7354 -0.9099 C 0 0 0 0 0 0 -1.0572 5.6370 0.1083 C 0 0 0 0 0 0 -1.5371 6.9616 0.1283 C 0 0 0 0 0 0 -2.4179 7.4190 -0.8812 C 0 0 0 0 0 0 -2.7985 6.5250 -1.8991 C 0 0 0 0 0 0 -2.3159 5.2024 -1.9147 C 0 0 0 0 0 0 -2.9393 8.6922 -0.9405 O 0 0 0 0 0 0 -2.5784 9.6124 0.0790 C 0 0 0 0 0 0 7.1328 -0.5247 2.9596 H 0 0 0 0 0 0 5.6380 0.0931 3.6520 H 0 0 0 0 0 0 5.6267 -1.3818 2.6547 H 0 0 0 0 0 0 5.3393 1.7340 -0.5289 H 0 0 0 0 0 0 3.0937 2.2786 -1.4186 H 0 0 0 0 0 0 1.2847 0.2106 1.8972 H 0 0 0 0 0 0 3.4964 -0.3399 2.7837 H 0 0 0 0 0 0 1.0070 3.7329 -0.0875 H 0 0 0 0 0 0 -3.5678 1.7898 -3.3265 H 0 0 0 0 0 0 -4.5665 0.3607 -3.4120 H 0 0 0 0 0 0 -3.6127 2.5833 -0.8501 H 0 0 0 0 0 0 -7.1103 3.5896 -1.1443 H 0 0 0 0 0 0 -8.3299 4.9148 0.5288 H 0 0 0 0 0 0 -7.3060 5.3931 2.7465 H 0 0 0 0 0 0 -5.0452 4.5240 3.2793 H 0 0 0 0 0 0 -0.4029 5.3059 0.9016 H 0 0 0 0 0 0 -1.2179 7.6053 0.9334 H 0 0 0 0 0 0 -3.4711 6.8597 -2.6756 H 0 0 0 0 0 0 -2.6278 4.5381 -2.7074 H 0 0 0 0 0 0 -3.0708 10.5667 -0.1074 H 0 0 0 0 0 0 -2.8976 9.2635 1.0620 H 0 0 0 0 0 0 -1.5028 9.7933 0.0902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 3 0 0 0 17 18 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 22 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 29 3 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC01084789 > -24.4149 > 7.42896e-05 > 1 $$$$ ZINC01086952 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.6790 5.2477 -0.5718 C 0 0 0 0 0 0 -7.5844 3.8344 -0.4789 O 0 0 0 0 0 0 -6.3332 3.2653 -0.3618 C 0 0 0 0 0 0 -5.1302 4.0125 -0.3406 C 0 0 0 0 0 0 -3.8879 3.3641 -0.2201 C 0 0 0 0 0 0 -3.8227 1.9581 -0.1184 C 0 0 0 0 0 0 -5.0199 1.2126 -0.1392 C 0 0 0 0 0 0 -6.2772 1.8565 -0.2605 C 0 0 0 0 0 0 -7.4824 1.1859 -0.2862 O 0 0 0 0 0 0 -7.4848 -0.2335 -0.2235 C 0 0 0 0 0 0 -8.8884 -0.8118 -0.2908 C 0 0 0 0 0 0 -9.1065 -2.1592 0.0613 C 0 0 0 0 0 0 -10.4014 -2.7114 -0.0074 C 0 0 0 0 0 0 -11.4992 -1.9273 -0.4331 C 0 0 0 0 0 0 -11.2715 -0.5780 -0.7903 C 0 0 0 0 0 0 -9.9773 -0.0246 -0.7222 C 0 0 0 0 0 0 -12.8565 -2.5073 -0.5048 N 0 3 0 0 0 0 -13.7757 -1.7876 -0.8822 O 0 0 0 0 0 0 -13.0010 -3.6831 -0.1843 O 0 5 0 0 0 0 -2.5370 1.2530 0.0088 C 0 0 0 0 0 0 -1.4143 1.8776 0.0331 N 0 0 0 0 0 0 -0.2909 1.1278 0.1536 N 0 0 0 0 0 0 0.9571 1.6102 0.1964 C 0 0 0 0 0 0 1.2531 2.8045 0.1315 O 0 0 0 0 0 0 1.9991 0.5361 0.3358 C 0 0 0 0 0 0 3.3840 0.8601 0.4075 C 0 0 0 0 0 0 4.0018 -0.3517 0.5268 C 0 0 0 0 0 0 3.0157 -1.3176 0.5318 N 0 0 0 0 0 0 1.7839 -0.7760 0.4034 N 0 0 0 0 0 0 3.1613 -2.7613 0.6124 C 0 0 0 0 0 0 4.1248 -3.1674 1.7160 C 0 0 0 0 0 0 5.3647 -3.7633 1.3991 C 0 0 0 0 0 0 6.2539 -4.1336 2.4275 C 0 0 0 0 0 0 5.9085 -3.9109 3.7742 C 0 0 0 0 0 0 4.6726 -3.3174 4.0937 C 0 0 0 0 0 0 3.7817 -2.9471 3.0673 C 0 0 0 0 0 0 6.9992 -4.3640 5.0306 Cl 0 0 0 0 0 0 -7.1670 5.6244 -1.4582 H 0 0 0 0 0 0 -8.7281 5.5323 -0.6523 H 0 0 0 0 0 0 -7.2734 5.7341 0.3163 H 0 0 0 0 0 0 -5.1307 5.0886 -0.4158 H 0 0 0 0 0 0 -2.9838 3.9573 -0.2064 H 0 0 0 0 0 0 -4.9553 0.1390 -0.0597 H 0 0 0 0 0 0 -6.9107 -0.6463 -1.0544 H 0 0 0 0 0 0 -7.0220 -0.5621 0.7084 H 0 0 0 0 0 0 -8.2803 -2.7744 0.3875 H 0 0 0 0 0 0 -10.5524 -3.7453 0.2686 H 0 0 0 0 0 0 -12.0940 0.0407 -1.1198 H 0 0 0 0 0 0 -9.8253 1.0092 -1.0009 H 0 0 0 0 0 0 -2.5596 0.1643 0.0836 H 0 0 0 0 0 0 -0.3877 0.1239 0.2173 H 0 0 0 0 0 0 3.8370 1.8406 0.3745 H 0 0 0 0 0 0 5.0484 -0.6073 0.6134 H 0 0 0 0 0 0 2.1873 -3.2156 0.8007 H 0 0 0 0 0 0 3.5037 -3.1274 -0.3559 H 0 0 0 0 0 0 5.6412 -3.9398 0.3696 H 0 0 0 0 0 0 7.2028 -4.5899 2.1862 H 0 0 0 0 0 0 4.4100 -3.1460 5.1274 H 0 0 0 0 0 0 2.8358 -2.4874 3.3178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 17 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 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 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01086952 > 54.6532 > 5.12444e-05 > 1 $$$$ ZINC01090922 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.6786 -0.6788 -0.5968 C 0 0 0 0 0 0 0.2608 -0.2284 -0.3929 C 0 0 0 0 0 0 -0.4145 -0.7644 0.5670 N 0 0 0 0 0 0 -1.7126 -0.4102 0.7576 N 0 0 0 0 0 0 -2.5179 -0.9116 1.7051 C 0 0 0 0 0 0 -2.1737 -1.7922 2.4907 O 0 0 0 0 0 0 -3.9095 -0.3328 1.6869 C 0 0 0 0 0 0 -4.0396 1.0768 1.6274 C 0 0 0 0 0 0 -5.3032 1.6916 1.5877 C 0 0 0 0 0 0 -6.4621 0.9002 1.6029 C 0 0 0 0 0 0 -6.3519 -0.4992 1.6704 C 0 0 0 0 0 0 -5.0906 -1.1373 1.7307 C 0 0 0 0 0 0 -5.0828 -2.4929 1.7783 N 0 0 0 0 0 0 -4.5378 -3.2945 0.6775 C 0 0 0 0 0 0 -4.3746 -2.6155 -0.6799 C 0 0 0 0 0 0 -5.4809 -2.0212 -1.3240 C 0 0 0 0 0 0 -5.3204 -1.3879 -2.5718 C 0 0 0 0 0 0 -4.0550 -1.3575 -3.1889 C 0 0 0 0 0 0 -2.9521 -1.9654 -2.5595 C 0 0 0 0 0 0 -3.1119 -2.5939 -1.3098 C 0 0 0 0 0 0 -5.4401 -3.3895 3.2367 S 0 0 0 0 0 0 -5.3269 -4.8163 2.8944 O 0 0 0 0 0 0 -4.6225 -2.7932 4.3024 O 0 0 0 0 0 0 -7.1613 -3.0173 3.5583 C 0 0 0 0 0 0 -7.5035 -2.0281 4.4994 C 0 0 0 0 0 0 -8.8593 -1.7176 4.7272 C 0 0 0 0 0 0 -9.8794 -2.3975 4.0129 C 0 0 0 0 0 0 -9.5167 -3.3871 3.0751 C 0 0 0 0 0 0 -8.1626 -3.7006 2.8448 C 0 0 0 0 0 0 -11.2259 -2.1559 4.1689 O 0 0 0 0 0 0 -11.6279 -1.1954 5.1348 C 0 0 0 0 0 0 -0.2779 0.8230 -1.2869 C 0 0 0 0 0 0 -0.3513 0.5617 -2.6728 C 0 0 0 0 0 0 -0.8653 1.5273 -3.5596 C 0 0 0 0 0 0 -1.3047 2.7697 -3.0668 C 0 0 0 0 0 0 -1.2266 3.0461 -1.6892 C 0 0 0 0 0 0 -0.7136 2.0839 -0.7983 C 0 0 0 0 0 0 -0.6610 2.3973 0.5317 O 0 0 0 0 0 0 2.3673 0.1592 -0.4893 H 0 0 0 0 0 0 1.9660 -1.4405 0.1297 H 0 0 0 0 0 0 1.8159 -1.1039 -1.5907 H 0 0 0 0 0 0 -2.0964 0.2647 0.1114 H 0 0 0 0 0 0 -3.1596 1.7049 1.6197 H 0 0 0 0 0 0 -5.3811 2.7687 1.5423 H 0 0 0 0 0 0 -7.4366 1.3644 1.5616 H 0 0 0 0 0 0 -7.2584 -1.0852 1.6615 H 0 0 0 0 0 0 -3.5829 -3.7085 1.0067 H 0 0 0 0 0 0 -5.1907 -4.1523 0.5140 H 0 0 0 0 0 0 -6.4531 -2.0414 -0.8534 H 0 0 0 0 0 0 -6.1692 -0.9266 -3.0554 H 0 0 0 0 0 0 -3.9325 -0.8735 -4.1469 H 0 0 0 0 0 0 -1.9827 -1.9520 -3.0347 H 0 0 0 0 0 0 -2.2572 -3.0496 -0.8284 H 0 0 0 0 0 0 -6.7214 -1.5090 5.0351 H 0 0 0 0 0 0 -9.0881 -0.9530 5.4537 H 0 0 0 0 0 0 -10.2882 -3.9109 2.5293 H 0 0 0 0 0 0 -7.8838 -4.4583 2.1270 H 0 0 0 0 0 0 -11.2465 -0.2025 4.8925 H 0 0 0 0 0 0 -12.7160 -1.1349 5.1505 H 0 0 0 0 0 0 -11.2992 -1.4751 6.1367 H 0 0 0 0 0 0 -0.0214 -0.3902 -3.0630 H 0 0 0 0 0 0 -0.9227 1.3147 -4.6178 H 0 0 0 0 0 0 -1.6992 3.5135 -3.7442 H 0 0 0 0 0 0 -1.5607 4.0026 -1.3132 H 0 0 0 0 0 0 -0.2712 1.7106 1.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 47 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 M END > ZINC01090922 > 37.8619 > 6.96017e-05 > 1 $$$$ ZINC01094261 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -0.4143 9.0955 -1.2404 C 0 0 0 0 0 0 -0.1652 7.5879 -1.1775 C 0 0 0 0 0 0 -1.4246 6.9364 -1.1146 O 0 0 0 0 0 0 -1.4727 5.5564 -1.1441 C 0 0 0 0 0 0 -0.3116 4.7429 -1.0721 C 0 0 0 0 0 0 -0.3997 3.3348 -1.0653 C 0 0 0 0 0 0 -1.6710 2.7264 -1.1562 C 0 0 0 0 0 0 -2.8288 3.5199 -1.2297 C 0 0 0 0 0 0 -2.7436 4.9301 -1.2186 C 0 0 0 0 0 0 -4.0079 5.7365 -1.3180 C 0 0 0 0 0 0 -4.1446 6.6450 -2.1391 O 0 0 0 0 0 0 -4.9641 5.3878 -0.4492 N 0 0 0 0 0 0 -6.1680 6.1054 -0.3886 N 0 0 0 0 0 0 -7.2759 6.3007 -1.3355 C 0 0 2 0 0 0 -6.9430 6.8314 -2.2304 H 0 0 0 0 0 0 -7.9002 7.2820 -0.3306 C 0 0 2 0 0 0 -7.9829 8.2912 -0.7346 H 0 0 0 0 0 0 -6.6597 6.9894 0.5337 C 0 0 0 0 0 0 -6.2117 7.3470 1.6014 O 0 0 0 0 0 0 -9.0951 6.7736 0.2630 O 0 0 0 0 0 0 -9.7540 7.5392 1.1995 C 0 0 0 0 0 0 -10.9621 7.0171 1.7030 C 0 0 0 0 0 0 -11.7107 7.7257 2.6623 C 0 0 0 0 0 0 -11.2531 8.9712 3.1308 C 0 0 0 0 0 0 -10.0470 9.5032 2.6380 C 0 0 0 0 0 0 -9.2996 8.7942 1.6771 C 0 0 0 0 0 0 -7.9778 5.0039 -1.7321 C 0 0 0 0 0 0 -8.1758 3.9602 -0.7991 C 0 0 0 0 0 0 -8.8294 2.7746 -1.1856 C 0 0 0 0 0 0 -9.2990 2.6217 -2.5069 C 0 0 0 0 0 0 -9.0981 3.6570 -3.4396 C 0 0 0 0 0 0 -8.4450 4.8437 -3.0539 C 0 0 0 0 0 0 -9.9376 1.4751 -2.9045 O 0 0 0 0 0 0 -11.0573 1.0942 -2.2098 C 0 0 0 0 0 0 -12.1558 1.9683 -2.0569 C 0 0 0 0 0 0 -13.2974 1.5530 -1.3437 C 0 0 0 0 0 0 -13.3479 0.2607 -0.7856 C 0 0 0 0 0 0 -12.2570 -0.6165 -0.9433 C 0 0 0 0 0 0 -11.1155 -0.2001 -1.6563 C 0 0 0 0 0 0 0.8169 2.5990 -1.0078 N 0 0 0 0 0 0 1.0188 1.3302 -0.6125 C 0 0 0 0 0 0 0.1430 0.5774 -0.1957 O 0 0 0 0 0 0 2.4568 0.8346 -0.6795 C 0 0 0 0 0 0 -1.0072 9.3541 -2.1181 H 0 0 0 0 0 0 -0.9575 9.4373 -0.3591 H 0 0 0 0 0 0 0.5242 9.6470 -1.2931 H 0 0 0 0 0 0 0.4306 7.3515 -0.2948 H 0 0 0 0 0 0 0.3866 7.2700 -2.0635 H 0 0 0 0 0 0 0.6670 5.1908 -1.0051 H 0 0 0 0 0 0 -1.7811 1.6520 -1.1844 H 0 0 0 0 0 0 -3.7899 3.0329 -1.3146 H 0 0 0 0 0 0 -4.8657 4.7122 0.2923 H 0 0 0 0 0 0 -11.3169 6.0610 1.3464 H 0 0 0 0 0 0 -12.6348 7.3117 3.0384 H 0 0 0 0 0 0 -11.8245 9.5158 3.8688 H 0 0 0 0 0 0 -9.6907 10.4565 3.0005 H 0 0 0 0 0 0 -8.3760 9.2340 1.3339 H 0 0 0 0 0 0 -7.8408 4.0664 0.2221 H 0 0 0 0 0 0 -8.9801 1.9835 -0.4656 H 0 0 0 0 0 0 -9.4512 3.5387 -4.4535 H 0 0 0 0 0 0 -8.3028 5.6292 -3.7819 H 0 0 0 0 0 0 -12.1196 2.9595 -2.4850 H 0 0 0 0 0 0 -14.1339 2.2265 -1.2263 H 0 0 0 0 0 0 -14.2238 -0.0584 -0.2391 H 0 0 0 0 0 0 -12.2953 -1.6093 -0.5190 H 0 0 0 0 0 0 -10.2793 -0.8726 -1.7796 H 0 0 0 0 0 0 1.6490 3.1113 -1.2505 H 0 0 0 0 0 0 3.0942 1.4161 -0.0137 H 0 0 0 0 0 0 2.5113 -0.2107 -0.3733 H 0 0 0 0 0 0 2.8425 0.9098 -1.6961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 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 13 1 0 0 0 12 52 1 0 0 0 13 18 1 0 0 0 13 14 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 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC01094261 > 14_S_13_16_27_15 > 16_R_20_18_14_17 > 23.3825 > 9.02726e-05 > 1 > 14_S_13_16_27_15 > 16_R_20_18_14_17 $$$$ ZINC01094263 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -7.7467 2.8720 0.4479 C 0 0 0 0 0 0 -6.2477 2.6496 0.2418 C 0 0 0 0 0 0 -6.0217 1.2527 0.1327 O 0 0 0 0 0 0 -4.7254 0.7836 0.0546 C 0 0 0 0 0 0 -3.6057 1.6385 -0.1195 C 0 0 0 0 0 0 -2.2978 1.1220 -0.2365 C 0 0 0 0 0 0 -2.1015 -0.2743 -0.1543 C 0 0 0 0 0 0 -3.2014 -1.1320 0.0190 C 0 0 0 0 0 0 -4.5133 -0.6177 0.1185 C 0 0 0 0 0 0 -5.6559 -1.5723 0.3223 C 0 0 0 0 0 0 -6.4753 -1.4258 1.2293 O 0 0 0 0 0 0 -5.7006 -2.5807 -0.5573 N 0 0 0 0 0 0 -6.7666 -3.4966 -0.5612 N 0 0 0 0 0 0 -7.4137 -4.3237 0.4720 C 0 0 1 0 0 0 -7.9193 -3.7099 1.2216 H 0 0 0 0 0 0 -8.3971 -4.8119 -0.5979 C 0 0 2 0 0 0 -8.2849 -5.8747 -0.8140 H 0 0 0 0 0 0 -7.6594 -3.8414 -1.5390 C 0 0 0 0 0 0 -7.7348 -3.4868 -2.6953 O 0 0 0 0 0 0 -9.7314 -4.3909 -0.3186 O 0 0 0 0 0 0 -10.7334 -4.7285 -1.2023 C 0 0 0 0 0 0 -12.0400 -4.3276 -0.8590 C 0 0 0 0 0 0 -13.1316 -4.6291 -1.6961 C 0 0 0 0 0 0 -12.9242 -5.3382 -2.8935 C 0 0 0 0 0 0 -11.6243 -5.7429 -3.2499 C 0 0 0 0 0 0 -10.5332 -5.4421 -2.4111 C 0 0 0 0 0 0 -6.4966 -5.3319 1.1580 C 0 0 0 0 0 0 -5.3172 -5.8086 0.5398 C 0 0 0 0 0 0 -4.5005 -6.7487 1.1974 C 0 0 0 0 0 0 -4.8573 -7.2297 2.4746 C 0 0 0 0 0 0 -6.0292 -6.7545 3.0930 C 0 0 0 0 0 0 -6.8468 -5.8144 2.4365 C 0 0 0 0 0 0 -4.0728 -8.1414 3.1329 O 0 0 0 0 0 0 -3.8184 -9.3327 2.5034 C 0 0 0 0 0 0 -4.8705 -10.1880 2.1101 C 0 0 0 0 0 0 -4.5872 -11.4101 1.4692 C 0 0 0 0 0 0 -3.2514 -11.7839 1.2241 C 0 0 0 0 0 0 -2.1993 -10.9362 1.6226 C 0 0 0 0 0 0 -2.4835 -9.7141 2.2633 C 0 0 0 0 0 0 -1.2332 2.0532 -0.3916 N 0 0 0 0 0 0 -0.0031 1.8532 -0.8951 C 0 0 0 0 0 0 0.4064 0.7863 -1.3441 O 0 0 0 0 0 0 0.9126 3.0694 -0.9138 C 0 0 0 0 0 0 -7.9776 3.9329 0.5415 H 0 0 0 0 0 0 -8.3183 2.4748 -0.3912 H 0 0 0 0 0 0 -8.0919 2.3706 1.3526 H 0 0 0 0 0 0 -5.6958 3.0623 1.0877 H 0 0 0 0 0 0 -5.9229 3.1599 -0.6660 H 0 0 0 0 0 0 -3.7380 2.7068 -0.1821 H 0 0 0 0 0 0 -1.1137 -0.7086 -0.2084 H 0 0 0 0 0 0 -3.0266 -2.1956 0.0959 H 0 0 0 0 0 0 -5.1146 -2.6566 -1.3742 H 0 0 0 0 0 0 -12.2049 -3.7815 0.0583 H 0 0 0 0 0 0 -14.1268 -4.3137 -1.4187 H 0 0 0 0 0 0 -13.7600 -5.5683 -3.5387 H 0 0 0 0 0 0 -11.4619 -6.2824 -4.1716 H 0 0 0 0 0 0 -9.5532 -5.7633 -2.7276 H 0 0 0 0 0 0 -5.0249 -5.4626 -0.4401 H 0 0 0 0 0 0 -3.5991 -7.1063 0.7216 H 0 0 0 0 0 0 -6.3002 -7.1151 4.0745 H 0 0 0 0 0 0 -7.7446 -5.4605 2.9234 H 0 0 0 0 0 0 -5.8952 -9.9037 2.2999 H 0 0 0 0 0 0 -5.3952 -12.0608 1.1679 H 0 0 0 0 0 0 -3.0337 -12.7221 0.7338 H 0 0 0 0 0 0 -1.1741 -11.2234 1.4394 H 0 0 0 0 0 0 -1.6776 -9.0645 2.5721 H 0 0 0 0 0 0 -1.4435 3.0036 -0.1342 H 0 0 0 0 0 0 0.4983 3.8516 -1.5495 H 0 0 0 0 0 0 1.0479 3.4644 0.0930 H 0 0 0 0 0 0 1.8936 2.7984 -1.3057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 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 13 1 0 0 0 12 52 1 0 0 0 13 18 1 0 0 0 13 14 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 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC01094263 > 14_R_13_16_27_15 > 16_R_20_18_14_17 > 24.7104 > 9.32287e-05 > 1 > 14_R_13_16_27_15 > 16_R_20_18_14_17 $$$$ ZINC01094264 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -6.5433 2.7328 -2.2370 C 0 0 0 0 0 0 -5.2845 2.3296 -1.4675 C 0 0 0 0 0 0 -5.5187 1.0615 -0.8753 O 0 0 0 0 0 0 -4.5090 0.4522 -0.1563 C 0 0 0 0 0 0 -3.2281 1.0344 0.0296 C 0 0 0 0 0 0 -2.2081 0.3529 0.7273 C 0 0 0 0 0 0 -2.4793 -0.9222 1.2716 C 0 0 0 0 0 0 -3.7468 -1.5062 1.1021 C 0 0 0 0 0 0 -4.7632 -0.8294 0.3940 C 0 0 0 0 0 0 -6.1067 -1.4799 0.2455 C 0 0 0 0 0 0 -7.1333 -0.9462 0.6634 O 0 0 0 0 0 0 -6.0797 -2.6640 -0.3806 N 0 0 0 0 0 0 -7.2683 -3.3465 -0.7041 N 0 0 0 0 0 0 -7.9738 -3.6021 -1.9701 C 0 0 1 0 0 0 -7.4280 -4.3196 -2.5860 H 0 0 0 0 0 0 -9.0648 -4.3275 -1.1653 C 0 0 1 0 0 0 -9.1621 -5.3748 -1.4513 H 0 0 0 0 0 0 -8.1797 -4.0315 0.0611 C 0 0 0 0 0 0 -8.1860 -4.2984 1.2431 O 0 0 0 0 0 0 -10.2972 -3.6090 -1.1279 O 0 0 0 0 0 0 -11.3559 -4.1323 -0.4190 C 0 0 0 0 0 0 -12.5647 -3.4101 -0.4677 C 0 0 0 0 0 0 -13.7061 -3.8649 0.2202 C 0 0 0 0 0 0 -13.6472 -5.0542 0.9699 C 0 0 0 0 0 0 -12.4453 -5.7840 1.0297 C 0 0 0 0 0 0 -11.3045 -5.3288 0.3397 C 0 0 0 0 0 0 -8.2570 -2.3442 -2.7886 C 0 0 0 0 0 0 -8.0183 -2.3459 -4.1801 C 0 0 0 0 0 0 -8.2520 -1.1856 -4.9442 C 0 0 0 0 0 0 -8.7348 -0.0134 -4.3258 C 0 0 0 0 0 0 -8.9789 -0.0094 -2.9400 C 0 0 0 0 0 0 -8.7473 -1.1688 -2.1770 C 0 0 0 0 0 0 -8.9553 1.1288 -5.0512 O 0 0 0 0 0 0 -9.8740 1.0678 -6.0675 C 0 0 0 0 0 0 -11.2000 0.6447 -5.8300 C 0 0 0 0 0 0 -12.1283 0.5965 -6.8885 C 0 0 0 0 0 0 -11.7364 0.9764 -8.1871 C 0 0 0 0 0 0 -10.4164 1.4066 -8.4257 C 0 0 0 0 0 0 -9.4886 1.4539 -7.3666 C 0 0 0 0 0 0 -0.9590 1.0148 0.8839 N 0 0 0 0 0 0 0.2548 0.4781 1.0955 C 0 0 0 0 0 0 0.4861 -0.7263 1.1594 O 0 0 0 0 0 0 1.4043 1.4665 1.2346 C 0 0 0 0 0 0 -6.7629 2.0137 -3.0266 H 0 0 0 0 0 0 -7.4082 2.7737 -1.5746 H 0 0 0 0 0 0 -6.4256 3.7125 -2.6993 H 0 0 0 0 0 0 -5.0668 3.0724 -0.6987 H 0 0 0 0 0 0 -4.4380 2.2829 -2.1541 H 0 0 0 0 0 0 -3.0060 2.0093 -0.3742 H 0 0 0 0 0 0 -1.7330 -1.4623 1.8363 H 0 0 0 0 0 0 -3.9434 -2.4744 1.5402 H 0 0 0 0 0 0 -5.2507 -3.1024 -0.7460 H 0 0 0 0 0 0 -12.6131 -2.4949 -1.0399 H 0 0 0 0 0 0 -14.6245 -3.2982 0.1741 H 0 0 0 0 0 0 -14.5206 -5.4030 1.5021 H 0 0 0 0 0 0 -12.3955 -6.6929 1.6113 H 0 0 0 0 0 0 -10.4009 -5.9122 0.4224 H 0 0 0 0 0 0 -7.6478 -3.2331 -4.6719 H 0 0 0 0 0 0 -8.0619 -1.1917 -6.0074 H 0 0 0 0 0 0 -9.3428 0.8861 -2.4582 H 0 0 0 0 0 0 -8.9475 -1.1464 -1.1151 H 0 0 0 0 0 0 -11.5031 0.3547 -4.8343 H 0 0 0 0 0 0 -13.1408 0.2692 -6.7022 H 0 0 0 0 0 0 -12.4488 0.9406 -8.9988 H 0 0 0 0 0 0 -10.1153 1.7021 -9.4202 H 0 0 0 0 0 0 -8.4770 1.7861 -7.5475 H 0 0 0 0 0 0 -0.9768 2.0155 0.7728 H 0 0 0 0 0 0 2.3354 0.9375 1.4409 H 0 0 0 0 0 0 1.5346 2.0352 0.3140 H 0 0 0 0 0 0 1.2192 2.1583 2.0562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 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 13 1 0 0 0 12 52 1 0 0 0 13 18 1 0 0 0 13 14 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 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 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 33 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 43 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC01094264 > 14_R_13_16_27_15 > 16_S_20_18_14_17 > 25.7247 > 5.49823e-05 > 1 > 14_R_13_16_27_15 > 16_S_20_18_14_17 $$$$ ZINC01094297 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.3969 -1.3084 -0.1906 C 0 0 0 0 0 0 -5.9140 -1.1034 0.1218 C 0 0 0 0 0 0 -5.6489 0.2908 0.1003 O 0 0 0 0 0 0 -4.3507 0.7335 0.2614 C 0 0 0 0 0 0 -3.2796 -0.1296 0.6121 C 0 0 0 0 0 0 -1.9718 0.3629 0.8068 C 0 0 0 0 0 0 -1.7239 1.7415 0.6251 C 0 0 0 0 0 0 -2.7750 2.6071 0.2769 C 0 0 0 0 0 0 -4.0884 2.1181 0.0983 C 0 0 0 0 0 0 -5.1758 3.0791 -0.2927 C 0 0 0 0 0 0 -5.9188 2.8716 -1.2528 O 0 0 0 0 0 0 -5.2632 4.1670 0.4827 N 0 0 0 0 0 0 -6.3133 5.0845 0.3186 N 0 0 0 0 0 0 -6.7418 5.9765 -0.7726 C 0 0 1 0 0 0 -6.9805 5.4400 -1.6933 H 0 0 0 0 0 0 -7.9998 6.3061 0.0469 C 0 0 1 0 0 0 -8.9136 5.9898 -0.4568 H 0 0 0 0 0 0 -7.4194 5.3289 1.0900 C 0 0 0 0 0 0 -7.7402 4.8821 2.1700 O 0 0 0 0 0 0 -8.0176 7.6513 0.5281 O 0 0 0 0 0 0 -9.0788 8.0694 1.3012 C 0 0 0 0 0 0 -10.1584 7.2419 1.7008 C 0 0 0 0 0 0 -11.2009 7.7636 2.4918 C 0 0 0 0 0 0 -11.1796 9.1129 2.8912 C 0 0 0 0 0 0 -10.1113 9.9407 2.4998 C 0 0 0 0 0 0 -9.0691 9.4178 1.7102 C 0 0 0 0 0 0 -5.8223 7.1621 -1.0503 C 0 0 0 0 0 0 -4.5606 7.3173 -0.6036 C 0 0 0 0 0 0 -3.6774 8.4686 -0.8598 C 0 0 0 0 0 0 -4.1110 9.6240 -1.5519 C 0 0 0 0 0 0 -3.2263 10.6963 -1.7802 C 0 0 0 0 0 0 -1.8977 10.6260 -1.3221 C 0 0 0 0 0 0 -1.4554 9.4808 -0.6348 C 0 0 0 0 0 0 -2.3412 8.4098 -0.4069 C 0 0 0 0 0 0 -0.9573 -0.5776 1.1406 N 0 0 0 0 0 0 0.2342 -0.3650 1.7254 C 0 0 0 0 0 0 0.6462 0.7285 2.1023 O 0 0 0 0 0 0 1.0988 -1.5999 1.9387 C 0 0 0 0 0 0 -7.6560 -2.3670 -0.1898 H 0 0 0 0 0 0 -8.0231 -0.8072 0.5477 H 0 0 0 0 0 0 -7.6465 -0.9008 -1.1706 H 0 0 0 0 0 0 -5.3071 -1.6202 -0.6233 H 0 0 0 0 0 0 -5.6855 -1.5196 1.1040 H 0 0 0 0 0 0 -3.4510 -1.1850 0.7522 H 0 0 0 0 0 0 -0.7322 2.1556 0.7349 H 0 0 0 0 0 0 -2.5595 3.6553 0.1280 H 0 0 0 0 0 0 -4.7617 4.2971 1.3478 H 0 0 0 0 0 0 -10.2094 6.1998 1.4256 H 0 0 0 0 0 0 -12.0167 7.1242 2.7962 H 0 0 0 0 0 0 -11.9791 9.5110 3.4994 H 0 0 0 0 0 0 -10.0883 10.9764 2.8058 H 0 0 0 0 0 0 -8.2502 10.0570 1.4140 H 0 0 0 0 0 0 -6.2723 7.9252 -1.6658 H 0 0 0 0 0 0 -4.1317 6.5398 0.0083 H 0 0 0 0 0 0 -5.1239 9.7120 -1.9123 H 0 0 0 0 0 0 -3.5692 11.5746 -2.3075 H 0 0 0 0 0 0 -1.2195 11.4488 -1.4976 H 0 0 0 0 0 0 -0.4359 9.4227 -0.2822 H 0 0 0 0 0 0 -1.9840 7.5375 0.1208 H 0 0 0 0 0 0 -1.1796 -1.5424 0.9575 H 0 0 0 0 0 0 1.3019 -2.0958 0.9896 H 0 0 0 0 0 0 2.0535 -1.3208 2.3859 H 0 0 0 0 0 0 0.6041 -2.3033 2.6083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 13 18 1 0 0 0 13 14 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 18 1 0 0 0 16 20 1 0 0 0 18 19 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 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 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01094297 > 14_R_13_16_27_15 > 16_S_20_18_14_17 > 25.5249 > 8.1689e-05 > 1 > 14_R_13_16_27_15 > 16_S_20_18_14_17 $$$$ ZINC01095112 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.5048 3.4431 -0.7724 C 0 0 0 0 0 0 1.4886 1.9283 -0.7521 C 0 0 0 0 0 0 0.3411 1.2410 -0.3019 C 0 0 0 0 0 0 0.3266 -0.1678 -0.2779 C 0 0 0 0 0 0 1.4591 -0.8848 -0.7107 C 0 0 0 0 0 0 2.6119 -0.2050 -1.1491 C 0 0 0 0 0 0 2.6253 1.2039 -1.1710 C 0 0 0 0 0 0 1.4360 -2.6773 -0.6985 S 0 0 0 0 0 0 2.7947 -3.1687 -0.4232 O 0 0 0 0 0 0 0.2965 -3.1331 0.1086 O 0 0 0 0 0 0 1.1002 -3.0844 -2.3406 N 0 0 1 0 0 0 -0.2796 -3.1895 -2.8451 C 0 0 0 0 0 0 -0.7836 -1.8519 -3.4111 C 0 0 0 0 0 0 -2.2043 -1.9584 -3.9275 C 0 0 0 0 0 0 -2.4460 -2.2572 -5.2850 C 0 0 0 0 0 0 -3.7675 -2.3611 -5.7611 C 0 0 0 0 0 0 -4.8508 -2.1681 -4.8822 C 0 0 0 0 0 0 -4.6126 -1.8721 -3.5262 C 0 0 0 0 0 0 -3.2917 -1.7677 -3.0489 C 0 0 0 0 0 0 2.1931 -3.1764 -3.3238 C 0 0 0 0 0 0 2.7565 -4.5861 -3.4968 C 0 0 0 0 0 0 2.8283 -5.0661 -4.6254 O 0 0 0 0 0 0 3.1415 -5.1969 -2.3644 N 0 0 0 0 0 0 3.6888 -6.4896 -2.1479 C 0 0 0 0 0 0 3.9390 -7.4337 -3.1718 C 0 0 0 0 0 0 4.4849 -8.6947 -2.8620 C 0 0 0 0 0 0 4.7917 -9.0377 -1.5226 C 0 0 0 0 0 0 4.5397 -8.0941 -0.5089 C 0 0 0 0 0 0 3.9941 -6.8335 -0.8154 C 0 0 0 0 0 0 5.3272 -10.2448 -1.1305 O 0 0 0 0 0 0 5.5771 -11.2287 -2.1270 C 0 0 0 0 0 0 6.1716 -12.4992 -1.5452 C 0 0 0 0 0 0 5.9974 -13.7283 -2.2161 C 0 0 0 0 0 0 6.5616 -14.9089 -1.6935 C 0 0 0 0 0 0 7.3080 -14.8647 -0.5001 C 0 0 0 0 0 0 7.4920 -13.6393 0.1690 C 0 0 0 0 0 0 6.9277 -12.4591 -0.3539 C 0 0 0 0 0 0 1.8621 3.8286 0.1829 H 0 0 0 0 0 0 2.1600 3.8168 -1.5598 H 0 0 0 0 0 0 0.5056 3.8417 -0.9510 H 0 0 0 0 0 0 -0.5295 1.7894 0.0293 H 0 0 0 0 0 0 -0.5470 -0.7024 0.0666 H 0 0 0 0 0 0 3.4808 -0.7666 -1.4583 H 0 0 0 0 0 0 3.5115 1.7247 -1.5055 H 0 0 0 0 0 0 -0.3255 -3.9633 -3.6132 H 0 0 0 0 0 0 -0.9370 -3.5274 -2.0427 H 0 0 0 0 0 0 -0.7526 -1.0761 -2.6478 H 0 0 0 0 0 0 -0.1386 -1.5081 -4.2200 H 0 0 0 0 0 0 -1.6214 -2.4110 -5.9664 H 0 0 0 0 0 0 -3.9504 -2.5912 -6.8008 H 0 0 0 0 0 0 -5.8643 -2.2496 -5.2477 H 0 0 0 0 0 0 -5.4438 -1.7274 -2.8513 H 0 0 0 0 0 0 -3.1180 -1.5451 -2.0057 H 0 0 0 0 0 0 1.8528 -2.8159 -4.2948 H 0 0 0 0 0 0 3.0104 -2.5189 -3.0290 H 0 0 0 0 0 0 3.0090 -4.6300 -1.5315 H 0 0 0 0 0 0 3.7213 -7.2204 -4.2065 H 0 0 0 0 0 0 4.6576 -9.3803 -3.6767 H 0 0 0 0 0 0 4.7673 -8.3429 0.5171 H 0 0 0 0 0 0 3.8109 -6.1317 -0.0140 H 0 0 0 0 0 0 4.6456 -11.4799 -2.6370 H 0 0 0 0 0 0 6.2770 -10.8422 -2.8693 H 0 0 0 0 0 0 5.4283 -13.7688 -3.1335 H 0 0 0 0 0 0 6.4223 -15.8483 -2.2087 H 0 0 0 0 0 0 7.7407 -15.7698 -0.0987 H 0 0 0 0 0 0 8.0661 -13.6028 1.0834 H 0 0 0 0 0 0 7.0744 -11.5210 0.1623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC01095112 > -9.95829 > 9.78085e-05 > 1 > 11_S_8_20_12 $$$$ ZINC01096225 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.2772 6.9373 -7.5499 C 0 0 0 0 0 0 -2.3749 5.5439 -7.2985 O 0 0 0 0 0 0 -2.5050 5.1158 -5.9930 C 0 0 0 0 0 0 -2.6156 5.9946 -4.8864 C 0 0 0 0 0 0 -2.7376 5.4997 -3.5717 C 0 0 0 0 0 0 -2.7742 4.1038 -3.3724 C 0 0 0 0 0 0 -2.6678 3.2205 -4.4606 C 0 0 0 0 0 0 -2.5294 3.7191 -5.7786 C 0 0 0 0 0 0 -2.4187 2.9157 -6.8938 O 0 0 0 0 0 0 -2.3992 1.5050 -6.7221 C 0 0 0 0 0 0 -2.2423 0.7512 -8.0407 C 0 0 0 0 0 0 -2.1000 1.4697 -9.2506 C 0 0 0 0 0 0 -1.9523 0.7915 -10.4755 C 0 0 0 0 0 0 -1.9444 -0.6147 -10.5051 C 0 0 0 0 0 0 -2.0841 -1.3412 -9.3075 C 0 0 0 0 0 0 -2.2325 -0.6680 -8.0758 C 0 0 0 0 0 0 -2.3734 -1.4604 -6.8612 C 0 0 0 0 0 0 -2.4857 -2.0877 -5.8960 N 0 0 0 0 0 0 -2.8663 6.4606 -2.4469 C 0 0 0 0 0 0 -2.2937 6.4570 -1.3063 N 0 0 0 0 0 0 -1.3059 5.5426 -1.0133 C 0 0 0 0 0 0 -1.3297 4.4052 -0.2196 C 0 0 0 0 0 0 -0.0596 3.7281 -0.1882 C 0 0 0 0 0 0 0.9033 4.3815 -0.9147 C 0 0 0 0 0 0 0.2910 5.8177 -1.6687 S 0 0 0 0 0 0 2.3268 3.9577 -1.0616 C 0 0 0 0 0 0 2.7278 2.9454 0.0230 C 0 0 0 0 0 0 1.6434 1.8671 0.2023 C 0 0 0 0 0 0 0.2664 2.4615 0.5696 C 0 0 0 0 0 0 -2.5611 3.9030 0.4791 C 0 0 0 0 0 0 -2.7762 2.7110 0.6938 O 0 0 0 0 0 0 -3.4033 4.8640 0.8720 N 0 0 0 0 0 0 -4.8163 4.6784 1.1728 C 0 0 0 0 0 0 -5.5517 3.9448 0.0931 C 0 0 0 0 0 0 -6.3298 2.8211 0.0708 C 0 0 0 0 0 0 -6.7264 2.6340 -1.2828 C 0 0 0 0 0 0 -6.1637 3.6605 -1.9867 C 0 0 0 0 0 0 -5.4491 4.4725 -1.1613 O 0 0 0 0 0 0 -2.1461 7.1000 -8.6196 H 0 0 0 0 0 0 -3.1842 7.4616 -7.2463 H 0 0 0 0 0 0 -1.4165 7.3753 -7.0426 H 0 0 0 0 0 0 -2.5995 7.0643 -5.0256 H 0 0 0 0 0 0 -2.8976 3.6968 -2.3798 H 0 0 0 0 0 0 -2.6984 2.1624 -4.2512 H 0 0 0 0 0 0 -1.5705 1.2285 -6.0679 H 0 0 0 0 0 0 -3.3309 1.1861 -6.2515 H 0 0 0 0 0 0 -2.1027 2.5509 -9.2478 H 0 0 0 0 0 0 -1.8446 1.3534 -11.3924 H 0 0 0 0 0 0 -1.8307 -1.1354 -11.4452 H 0 0 0 0 0 0 -2.0766 -2.4220 -9.3369 H 0 0 0 0 0 0 -3.5548 7.2841 -2.6537 H 0 0 0 0 0 0 2.9858 4.8259 -1.0258 H 0 0 0 0 0 0 2.4595 3.5089 -2.0466 H 0 0 0 0 0 0 3.6905 2.4939 -0.2184 H 0 0 0 0 0 0 2.8592 3.4688 0.9710 H 0 0 0 0 0 0 1.5475 1.3238 -0.7388 H 0 0 0 0 0 0 1.9448 1.1315 0.9485 H 0 0 0 0 0 0 0.2431 2.6718 1.6392 H 0 0 0 0 0 0 -0.4912 1.6971 0.3969 H 0 0 0 0 0 0 -3.1081 5.7899 0.5916 H 0 0 0 0 0 0 -4.9046 4.1354 2.1146 H 0 0 0 0 0 0 -5.2727 5.6558 1.3282 H 0 0 0 0 0 0 -6.5691 2.2016 0.9228 H 0 0 0 0 0 0 -7.3394 1.8436 -1.6912 H 0 0 0 0 0 0 -6.1664 3.9469 -3.0288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 51 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 30 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 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 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 M END > ZINC01096225 > 26.9761 > 5.61521e-05 > 1 $$$$ ZINC01112733 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.8705 -2.5571 -7.2392 C 0 0 0 0 0 0 -1.4099 -1.6957 -6.0962 C 0 0 0 0 0 0 -1.1599 -2.3709 -4.8719 O 0 0 0 0 0 0 -1.5661 -1.7737 -3.6993 C 0 0 0 0 0 0 -1.3043 -2.4759 -2.5057 C 0 0 0 0 0 0 -1.6811 -1.9451 -1.2575 C 0 0 0 0 0 0 -2.3280 -0.6953 -1.1945 C 0 0 0 0 0 0 -2.5980 0.0170 -2.3800 C 0 0 0 0 0 0 -2.2196 -0.5179 -3.6265 C 0 0 0 0 0 0 -2.6921 -0.1502 0.0530 N 0 0 0 0 0 0 -1.9051 0.5207 0.9080 C 0 0 0 0 0 0 -2.5883 0.9306 1.9805 N 0 0 0 0 0 0 -3.8908 0.4757 1.7991 N 0 0 0 0 0 0 -3.9051 -0.1656 0.6247 C 0 0 0 0 0 0 -5.3082 -0.9372 -0.1126 S 0 0 0 0 0 0 -6.5594 -0.5367 1.1574 C 0 0 0 0 0 0 -7.9649 -1.0621 0.8607 C 0 0 0 0 0 0 -8.8897 -0.7318 1.5985 O 0 0 0 0 0 0 -8.0891 -1.8670 -0.2069 N 0 0 0 0 0 0 -9.2204 -2.5201 -0.7617 C 0 0 0 0 0 0 -10.5249 -2.4593 -0.2154 C 0 0 0 0 0 0 -11.5848 -3.1439 -0.8377 C 0 0 0 0 0 0 -11.3503 -3.8919 -2.0049 C 0 0 0 0 0 0 -10.0551 -3.9572 -2.5519 C 0 0 0 0 0 0 -8.9788 -3.2720 -1.9344 C 0 0 0 0 0 0 -7.6818 -3.2887 -2.4102 O 0 0 0 0 0 0 -7.4040 -4.0411 -3.5818 C 0 0 0 0 0 0 -0.4613 0.8185 0.6568 C 0 0 0 0 0 0 -0.2632 2.1258 -0.1209 C 0 0 0 0 0 0 1.1979 2.3840 -0.4303 C 0 0 0 0 0 0 1.9783 3.1766 0.4370 C 0 0 0 0 0 0 3.3378 3.4079 0.1503 C 0 0 0 0 0 0 3.9208 2.8470 -1.0026 C 0 0 0 0 0 0 3.1440 2.0539 -1.8691 C 0 0 0 0 0 0 1.7845 1.8220 -1.5838 C 0 0 0 0 0 0 -1.3594 -3.5313 -7.2574 H 0 0 0 0 0 0 -1.0400 -2.0782 -8.2036 H 0 0 0 0 0 0 0.2015 -2.7225 -7.1302 H 0 0 0 0 0 0 -2.4807 -1.5356 -6.2315 H 0 0 0 0 0 0 -0.9136 -0.7239 -6.1040 H 0 0 0 0 0 0 -0.8085 -3.4346 -2.5521 H 0 0 0 0 0 0 -1.4723 -2.4997 -0.3539 H 0 0 0 0 0 0 -3.0969 0.9747 -2.3378 H 0 0 0 0 0 0 -2.4437 0.0555 -4.5128 H 0 0 0 0 0 0 -6.2406 -0.9442 2.1174 H 0 0 0 0 0 0 -6.6167 0.5461 1.2740 H 0 0 0 0 0 0 -7.2303 -2.0286 -0.7167 H 0 0 0 0 0 0 -10.7405 -1.8964 0.6795 H 0 0 0 0 0 0 -12.5781 -3.0930 -0.4156 H 0 0 0 0 0 0 -12.1655 -4.4171 -2.4813 H 0 0 0 0 0 0 -9.9144 -4.5415 -3.4477 H 0 0 0 0 0 0 -7.6237 -5.0998 -3.4374 H 0 0 0 0 0 0 -7.9666 -3.6674 -4.4385 H 0 0 0 0 0 0 -6.3442 -3.9546 -3.8212 H 0 0 0 0 0 0 -0.0062 -0.0151 0.1221 H 0 0 0 0 0 0 0.0510 0.8792 1.6176 H 0 0 0 0 0 0 -0.8199 2.0931 -1.0579 H 0 0 0 0 0 0 -0.6720 2.9624 0.4478 H 0 0 0 0 0 0 1.5396 3.6092 1.3250 H 0 0 0 0 0 0 3.9337 4.0158 0.8156 H 0 0 0 0 0 0 4.9637 3.0250 -1.2215 H 0 0 0 0 0 0 3.5917 1.6228 -2.7529 H 0 0 0 0 0 0 1.1962 1.2101 -2.2530 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 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 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 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 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 28 29 1 0 0 0 28 55 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC01112733 > 0.230328 > 8.54905e-05 > 1 $$$$ ZINC01131645 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.1580 2.5826 1.3174 C 0 0 0 0 0 0 -5.5348 1.2688 0.6642 C 0 0 0 0 0 0 -5.1932 1.0246 -0.6837 C 0 0 0 0 0 0 -5.5430 -0.1987 -1.2899 C 0 0 0 0 0 0 -6.2335 -1.1736 -0.5437 C 0 0 0 0 0 0 -6.5774 -0.9369 0.8006 C 0 0 0 0 0 0 -6.2260 0.2863 1.4056 C 0 0 0 0 0 0 -6.6581 -2.7456 -1.2932 S 0 0 0 0 0 0 -6.3277 -2.7231 -2.7261 O 0 0 0 0 0 0 -7.9903 -3.1538 -0.8213 O 0 0 0 0 0 0 -5.5359 -3.8619 -0.5655 N 0 0 0 0 0 0 -6.0773 -5.1688 -0.2136 C 0 0 0 0 0 0 -4.2491 -3.5730 -0.2757 C 0 0 0 0 0 0 -3.7089 -3.8823 0.9923 C 0 0 0 0 0 0 -2.3705 -3.5651 1.2949 C 0 0 0 0 0 0 -1.5487 -2.9311 0.3385 C 0 0 0 0 0 0 -2.0797 -2.6502 -0.9419 C 0 0 0 0 0 0 -3.4188 -2.9664 -1.2426 C 0 0 0 0 0 0 -0.1212 -2.6077 0.6782 C 0 0 0 0 0 0 0.5068 -3.3159 1.4623 O 0 0 0 0 0 0 0.3329 -1.4654 0.1354 N 0 0 0 0 0 0 1.6208 -0.8708 0.2235 C 0 0 0 0 0 0 1.7372 0.4821 -0.1579 C 0 0 0 0 0 0 2.9832 1.1371 -0.1148 C 0 0 0 0 0 0 4.1438 0.4434 0.3063 C 0 0 0 0 0 0 4.0255 -0.9098 0.6759 C 0 0 0 0 0 0 2.7815 -1.5673 0.6341 C 0 0 0 0 0 0 5.4009 1.0011 0.3804 O 0 0 0 0 0 0 5.5603 2.3661 0.0133 C 0 0 0 0 0 0 6.9955 2.8387 0.1644 C 0 0 0 0 0 0 7.4667 3.9169 -0.6145 C 0 0 0 0 0 0 8.7912 4.3740 -0.4668 C 0 0 0 0 0 0 9.6492 3.7587 0.4651 C 0 0 0 0 0 0 9.1814 2.6877 1.2508 C 0 0 0 0 0 0 7.8570 2.2309 1.1030 C 0 0 0 0 0 0 -4.2003 2.4879 1.8298 H 0 0 0 0 0 0 -5.0749 3.3791 0.5773 H 0 0 0 0 0 0 -5.9100 2.8824 2.0480 H 0 0 0 0 0 0 -4.6651 1.7723 -1.2580 H 0 0 0 0 0 0 -5.2867 -0.3967 -2.3205 H 0 0 0 0 0 0 -7.1055 -1.6991 1.3551 H 0 0 0 0 0 0 -6.4896 0.4656 2.4383 H 0 0 0 0 0 0 -6.6315 -5.1096 0.7232 H 0 0 0 0 0 0 -6.7653 -5.5099 -0.9887 H 0 0 0 0 0 0 -5.2967 -5.9239 -0.1151 H 0 0 0 0 0 0 -4.3201 -4.3531 1.7483 H 0 0 0 0 0 0 -1.9710 -3.8066 2.2704 H 0 0 0 0 0 0 -1.4647 -2.2072 -1.7116 H 0 0 0 0 0 0 -3.8017 -2.7532 -2.2306 H 0 0 0 0 0 0 -0.3616 -0.9484 -0.3770 H 0 0 0 0 0 0 0.8692 1.0367 -0.4828 H 0 0 0 0 0 0 3.0212 2.1739 -0.4106 H 0 0 0 0 0 0 4.9036 -1.4526 0.9940 H 0 0 0 0 0 0 2.7480 -2.6089 0.9167 H 0 0 0 0 0 0 5.2537 2.5054 -1.0247 H 0 0 0 0 0 0 4.9323 2.9998 0.6412 H 0 0 0 0 0 0 6.8136 4.3957 -1.3294 H 0 0 0 0 0 0 9.1492 5.1973 -1.0680 H 0 0 0 0 0 0 10.6652 4.1085 0.5785 H 0 0 0 0 0 0 9.8374 2.2157 1.9679 H 0 0 0 0 0 0 7.5031 1.4104 1.7107 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 13 1 0 0 0 12 43 1 0 0 0 12 44 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 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 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01131645 > 17.0468 > 0.000115708 > 1 $$$$ ZINC01139466 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.5797 -0.1167 -1.5462 C 0 0 0 0 0 0 2.5824 -1.5418 -1.0225 S 0 0 0 0 0 0 2.5317 -2.5769 -2.0626 O 0 0 0 0 0 0 2.2629 -1.8481 0.3778 O 0 0 0 0 0 0 4.2069 -0.9371 -1.0337 N 0 0 0 0 0 0 5.1768 -1.6782 -0.2313 C 0 0 0 0 0 0 5.8251 -0.8740 0.8839 C 0 0 0 0 0 0 5.0442 -0.4228 1.9684 C 0 0 0 0 0 0 5.6328 0.3384 2.9967 C 0 0 0 0 0 0 7.0048 0.6517 2.9438 C 0 0 0 0 0 0 7.7879 0.2035 1.8623 C 0 0 0 0 0 0 7.1996 -0.5584 0.8338 C 0 0 0 0 0 0 4.6555 0.0108 -1.8805 C 0 0 0 0 0 0 5.1170 1.2542 -1.3987 C 0 0 0 0 0 0 5.5890 2.2352 -2.2917 C 0 0 0 0 0 0 5.5978 1.9905 -3.6859 C 0 0 0 0 0 0 5.1500 0.7388 -4.1623 C 0 0 0 0 0 0 4.6800 -0.2424 -3.2677 C 0 0 0 0 0 0 6.1149 3.0172 -4.6555 C 0 0 0 0 0 0 6.6232 2.6696 -5.7202 O 0 0 0 0 0 0 5.9139 4.2903 -4.2806 N 0 0 0 0 0 0 6.3293 5.5032 -4.9019 C 0 0 0 0 0 0 6.4627 5.5969 -6.3092 C 0 0 0 0 0 0 6.8339 6.8085 -6.9182 C 0 0 0 0 0 0 7.0612 7.9495 -6.1317 C 0 0 0 0 0 0 6.9226 7.8751 -4.7338 C 0 0 0 0 0 0 6.5685 6.6593 -4.0992 C 0 0 0 0 0 0 6.4312 6.6317 -2.5957 C 0 0 0 0 0 0 5.5942 5.9217 -2.0367 O 0 0 0 0 0 0 7.3243 7.3631 -1.9197 N 0 0 0 0 0 0 7.3880 7.4247 -0.4652 C 0 0 0 0 0 0 8.5472 8.3166 0.0005 C 0 0 0 0 0 0 8.6339 8.3867 1.5124 C 0 0 0 0 0 0 7.9301 9.3859 2.2175 C 0 0 0 0 0 0 8.0063 9.4463 3.6226 C 0 0 0 0 0 0 8.7852 8.5085 4.3275 C 0 0 0 0 0 0 9.4879 7.5093 3.6268 C 0 0 0 0 0 0 9.4125 7.4478 2.2217 C 0 0 0 0 0 0 1.8600 0.1678 -2.5575 H 0 0 0 0 0 0 0.5331 -0.4112 -1.5220 H 0 0 0 0 0 0 1.7518 0.7054 -0.8555 H 0 0 0 0 0 0 5.9449 -2.0731 -0.8971 H 0 0 0 0 0 0 4.7052 -2.5565 0.2122 H 0 0 0 0 0 0 3.9900 -0.6599 2.0094 H 0 0 0 0 0 0 5.0305 0.6808 3.8257 H 0 0 0 0 0 0 7.4561 1.2353 3.7331 H 0 0 0 0 0 0 8.8401 0.4447 1.8209 H 0 0 0 0 0 0 7.8054 -0.8917 0.0035 H 0 0 0 0 0 0 5.1137 1.4622 -0.3380 H 0 0 0 0 0 0 5.9502 3.1697 -1.8864 H 0 0 0 0 0 0 5.1705 0.5284 -5.2228 H 0 0 0 0 0 0 4.3420 -1.1952 -3.6516 H 0 0 0 0 0 0 5.5032 4.4059 -3.3618 H 0 0 0 0 0 0 6.2705 4.7458 -6.9463 H 0 0 0 0 0 0 6.9311 6.8616 -7.9930 H 0 0 0 0 0 0 7.3323 8.8837 -6.6029 H 0 0 0 0 0 0 7.0794 8.7722 -4.1530 H 0 0 0 0 0 0 8.0128 7.8672 -2.4556 H 0 0 0 0 0 0 6.4410 7.8055 -0.0779 H 0 0 0 0 0 0 7.5088 6.4159 -0.0654 H 0 0 0 0 0 0 9.4945 7.9411 -0.3892 H 0 0 0 0 0 0 8.4300 9.3273 -0.3933 H 0 0 0 0 0 0 7.3275 10.1087 1.6864 H 0 0 0 0 0 0 7.4662 10.2120 4.1606 H 0 0 0 0 0 0 8.8430 8.5550 5.4054 H 0 0 0 0 0 0 10.0845 6.7891 4.1679 H 0 0 0 0 0 0 9.9535 6.6757 1.6937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 13 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 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 19 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 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 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 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 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC01139466 > -22.3673 > 0.0001211 > 1 $$$$ ZINC01141216 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.5176 10.3379 16.4272 C 0 0 0 0 0 0 -8.2580 9.6684 15.0766 C 0 0 0 0 0 0 -9.4550 9.0299 14.6576 O 0 0 0 0 0 0 -9.4501 8.3506 13.4590 C 0 0 0 0 0 0 -10.6500 7.7203 13.0786 C 0 0 0 0 0 0 -10.7417 7.0024 11.8710 C 0 0 0 0 0 0 -9.6190 6.8983 11.0166 C 0 0 0 0 0 0 -8.4180 7.5360 11.3904 C 0 0 0 0 0 0 -8.3291 8.2531 12.5992 C 0 0 0 0 0 0 -9.6258 6.2070 9.7747 N 0 0 0 0 0 0 -10.5158 5.3351 9.2686 C 0 0 0 0 0 0 -11.5369 4.9668 9.8427 O 0 0 0 0 0 0 -10.2049 4.7725 7.8811 C 0 0 0 0 0 0 -8.5603 5.2222 7.2232 S 0 0 0 0 0 0 -8.6356 4.3652 5.6825 C 0 0 0 0 0 0 -9.6979 3.6984 5.2157 N 0 0 0 0 0 0 -9.3255 3.1899 3.9756 N 0 0 0 0 0 0 -8.0626 3.5849 3.7810 C 0 0 0 0 0 0 -7.6150 4.3183 4.8145 N 0 0 0 0 0 0 -6.3387 4.9038 4.9576 C 0 0 0 0 0 0 -5.4011 4.3422 5.8503 C 0 0 0 0 0 0 -4.1165 4.9070 5.9699 C 0 0 0 0 0 0 -3.7665 6.0315 5.1971 C 0 0 0 0 0 0 -4.7019 6.5938 4.3065 C 0 0 0 0 0 0 -5.9881 6.0323 4.1864 C 0 0 0 0 0 0 -7.2489 3.2666 2.5634 C 0 0 0 0 0 0 -6.0057 2.7387 3.0089 O 0 0 0 0 0 0 -4.9635 2.7445 2.1126 C 0 0 0 0 0 0 -5.1383 2.6773 0.7114 C 0 0 0 0 0 0 -4.0161 2.6917 -0.1361 C 0 0 0 0 0 0 -2.7187 2.7724 0.4043 C 0 0 0 0 0 0 -2.5185 2.8352 1.8036 C 0 0 0 0 0 0 -3.6594 2.8123 2.6415 C 0 0 0 0 0 0 -1.2666 2.9186 2.3279 N 0 0 0 0 0 0 -0.0614 2.6286 1.5546 C 0 0 0 0 0 0 -1.0151 3.3005 3.7155 C 0 0 0 0 0 0 -7.6236 10.8437 16.7917 H 0 0 0 0 0 0 -9.3142 11.0779 16.3481 H 0 0 0 0 0 0 -8.8167 9.6029 17.1748 H 0 0 0 0 0 0 -7.4524 8.9394 15.1774 H 0 0 0 0 0 0 -7.9520 10.4202 14.3474 H 0 0 0 0 0 0 -11.5143 7.7898 13.7225 H 0 0 0 0 0 0 -11.6884 6.5472 11.6234 H 0 0 0 0 0 0 -7.5475 7.4778 10.7536 H 0 0 0 0 0 0 -7.3880 8.7202 12.8437 H 0 0 0 0 0 0 -8.8229 6.3480 9.1786 H 0 0 0 0 0 0 -10.9762 5.1208 7.1932 H 0 0 0 0 0 0 -10.2866 3.6858 7.9272 H 0 0 0 0 0 0 -5.6619 3.4726 6.4367 H 0 0 0 0 0 0 -3.3984 4.4740 6.6512 H 0 0 0 0 0 0 -2.7793 6.4625 5.2857 H 0 0 0 0 0 0 -4.4312 7.4552 3.7130 H 0 0 0 0 0 0 -6.6995 6.4673 3.4995 H 0 0 0 0 0 0 -7.1166 4.1803 1.9817 H 0 0 0 0 0 0 -7.7782 2.5356 1.9508 H 0 0 0 0 0 0 -6.1204 2.6032 0.2690 H 0 0 0 0 0 0 -4.1482 2.6404 -1.2068 H 0 0 0 0 0 0 -1.8827 2.7933 -0.2778 H 0 0 0 0 0 0 -3.5564 2.8506 3.7146 H 0 0 0 0 0 0 -0.1978 1.7343 0.9449 H 0 0 0 0 0 0 0.8025 2.4473 2.1952 H 0 0 0 0 0 0 0.1784 3.4629 0.8943 H 0 0 0 0 0 0 -1.6433 4.1442 4.0046 H 0 0 0 0 0 0 -1.2292 2.4665 4.3851 H 0 0 0 0 0 0 0.0200 3.6043 3.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 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 47 1 0 0 0 13 48 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 18 26 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 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 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC01141216 > 18.05 > 0.000112067 > 1 $$$$ ZINC01141558 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.4994 -3.4733 7.5463 C 0 0 0 0 0 0 -0.1307 -4.6439 6.6466 C 0 0 0 0 0 0 0.0554 -5.9666 7.1269 C 0 0 0 0 0 0 0.3931 -6.9824 6.1813 C 0 0 0 0 0 0 0.5413 -6.6128 4.8172 C 0 0 0 0 0 0 0.3446 -5.2610 4.4667 C 0 0 0 0 0 0 0.0246 -4.3047 5.3532 N 0 0 0 0 0 0 0.5034 -4.6619 2.8006 S 0 0 0 0 0 0 0.1973 -2.8705 2.8424 C 0 0 0 0 0 0 0.3092 -2.2552 1.4437 C 0 0 0 0 0 0 0.0235 -0.4535 1.5393 S 0 0 0 0 0 0 1.1273 0.1244 2.3170 O 0 0 0 0 0 0 -1.3651 -0.2514 1.9732 O 0 0 0 0 0 0 0.1840 0.0823 -0.2136 C 0 0 0 0 0 0 -0.0109 1.5826 -0.3468 C 0 0 0 0 0 0 -1.3117 2.1228 -0.4395 C 0 0 0 0 0 0 -1.4929 3.5126 -0.5751 C 0 0 0 0 0 0 -0.3760 4.3686 -0.6196 C 0 0 0 0 0 0 0.9231 3.8341 -0.5243 C 0 0 0 0 0 0 1.1064 2.4445 -0.3882 C 0 0 0 0 0 0 0.8745 -7.6024 3.7955 C 0 0 0 0 0 0 1.1412 -8.3894 2.9898 N 0 0 0 0 0 0 0.5836 -8.3902 6.6010 C 0 0 0 0 0 0 1.8790 -8.9513 6.6667 C 0 0 0 0 0 0 2.0665 -10.2793 7.0964 C 0 0 0 0 0 0 0.9570 -11.0606 7.4692 C 0 0 0 0 0 0 -0.3382 -10.5138 7.4055 C 0 0 0 0 0 0 -0.5219 -9.1869 6.9708 C 0 0 0 0 0 0 -0.1606 -6.2776 8.5900 C 0 0 0 0 0 0 -1.1874 -5.9017 9.1498 O 0 0 0 0 0 0 0.8389 -6.9388 9.2000 N 0 0 0 0 0 0 0.8968 -7.4197 10.5340 C 0 0 0 0 0 0 1.7018 -8.5522 10.7822 C 0 0 0 0 0 0 1.8226 -9.0696 12.0864 C 0 0 0 0 0 0 1.1462 -8.4521 13.1553 C 0 0 0 0 0 0 0.3512 -7.3148 12.9184 C 0 0 0 0 0 0 0.2284 -6.7962 11.6147 C 0 0 0 0 0 0 -1.5281 -3.5721 7.8939 H 0 0 0 0 0 0 0.1570 -3.4239 8.4150 H 0 0 0 0 0 0 -0.4186 -2.5225 7.0177 H 0 0 0 0 0 0 0.9136 -2.4021 3.5191 H 0 0 0 0 0 0 -0.7948 -2.6857 3.2574 H 0 0 0 0 0 0 -0.4350 -2.6822 0.7751 H 0 0 0 0 0 0 1.3014 -2.4186 1.0292 H 0 0 0 0 0 0 -0.5646 -0.4462 -0.7999 H 0 0 0 0 0 0 1.1711 -0.2069 -0.5672 H 0 0 0 0 0 0 -2.1784 1.4784 -0.3922 H 0 0 0 0 0 0 -2.4904 3.9225 -0.6378 H 0 0 0 0 0 0 -0.5160 5.4353 -0.7187 H 0 0 0 0 0 0 1.7801 4.4914 -0.5490 H 0 0 0 0 0 0 2.1093 2.0507 -0.3043 H 0 0 0 0 0 0 2.7372 -8.3612 6.3776 H 0 0 0 0 0 0 3.0607 -10.7015 7.1353 H 0 0 0 0 0 0 1.0975 -12.0805 7.7984 H 0 0 0 0 0 0 -1.1923 -11.1116 7.6906 H 0 0 0 0 0 0 -1.5196 -8.7720 6.9326 H 0 0 0 0 0 0 1.5852 -7.2460 8.5990 H 0 0 0 0 0 0 2.2232 -9.0427 9.9728 H 0 0 0 0 0 0 2.4335 -9.9421 12.2669 H 0 0 0 0 0 0 1.2377 -8.8488 14.1563 H 0 0 0 0 0 0 -0.1659 -6.8362 13.7374 H 0 0 0 0 0 0 -0.3796 -5.9160 11.4648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 21 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 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 3 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 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01141558 > -24.315 > 8.63232e-05 > 1 $$$$ ZINC01147042 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.3889 1.0229 2.3229 C 0 0 0 0 0 0 2.2052 0.4926 0.5909 S 0 0 0 0 0 0 2.3528 1.6664 -0.2802 O 0 0 0 0 0 0 1.0245 -0.3751 0.4942 O 0 0 0 0 0 0 3.5946 -0.5228 0.3058 N 0 0 0 0 0 0 4.8224 0.1514 -0.1158 C 0 0 0 0 0 0 5.5235 0.8823 1.0144 C 0 0 0 0 0 0 5.6773 2.2828 0.9704 C 0 0 0 0 0 0 6.3042 2.9599 2.0347 C 0 0 0 0 0 0 6.7775 2.2434 3.1606 C 0 0 0 0 0 0 6.6345 0.8387 3.1887 C 0 0 0 0 0 0 6.0068 0.1618 2.1253 C 0 0 0 0 0 0 7.4551 2.9465 4.3038 C 0 0 0 0 0 0 8.2876 2.3597 4.9936 O 0 0 0 0 0 0 6.9997 4.1870 4.5402 N 0 0 0 0 0 0 7.3887 5.1511 5.5165 C 0 0 0 0 0 0 8.6521 5.0897 6.1563 C 0 0 0 0 0 0 9.0351 6.0669 7.0918 C 0 0 0 0 0 0 8.1689 7.1305 7.3918 C 0 0 0 0 0 0 6.9161 7.2119 6.7582 C 0 0 0 0 0 0 6.5030 6.2275 5.8272 C 0 0 0 0 0 0 5.1509 6.3667 5.1692 C 0 0 0 0 0 0 4.9595 6.0087 4.0063 O 0 0 0 0 0 0 4.1706 6.8298 5.9529 N 0 0 0 0 0 0 2.7900 6.9912 5.5159 C 0 0 0 0 0 0 1.9154 7.5556 6.6441 C 0 0 0 0 0 0 0.4721 7.7218 6.2112 C 0 0 0 0 0 0 0.0483 8.9225 5.6033 C 0 0 0 0 0 0 -1.2911 9.0738 5.1950 C 0 0 0 0 0 0 -2.2110 8.0261 5.3922 C 0 0 0 0 0 0 -1.7911 6.8261 5.9978 C 0 0 0 0 0 0 -0.4519 6.6735 6.4066 C 0 0 0 0 0 0 3.5517 -1.8741 0.3046 C 0 0 0 0 0 0 3.1347 -2.5718 1.4596 C 0 0 0 0 0 0 3.1052 -3.9798 1.4749 C 0 0 0 0 0 0 3.4925 -4.7059 0.3331 C 0 0 0 0 0 0 3.9061 -4.0210 -0.8248 C 0 0 0 0 0 0 3.9357 -2.6129 -0.8389 C 0 0 0 0 0 0 3.3039 1.6002 2.4284 H 0 0 0 0 0 0 1.5342 1.6455 2.5757 H 0 0 0 0 0 0 2.4156 0.1503 2.9675 H 0 0 0 0 0 0 5.5450 -0.5532 -0.5277 H 0 0 0 0 0 0 4.5986 0.8405 -0.9309 H 0 0 0 0 0 0 5.3057 2.8449 0.1247 H 0 0 0 0 0 0 6.4176 4.0333 1.9716 H 0 0 0 0 0 0 7.0074 0.2775 4.0347 H 0 0 0 0 0 0 5.8930 -0.9125 2.1641 H 0 0 0 0 0 0 6.2251 4.4730 3.9526 H 0 0 0 0 0 0 9.3572 4.3022 5.9349 H 0 0 0 0 0 0 10.0024 6.0034 7.5689 H 0 0 0 0 0 0 8.4714 7.8889 8.1001 H 0 0 0 0 0 0 6.2785 8.0535 6.9866 H 0 0 0 0 0 0 4.4028 7.0434 6.9098 H 0 0 0 0 0 0 2.7595 7.6545 4.6492 H 0 0 0 0 0 0 2.4006 6.0258 5.1869 H 0 0 0 0 0 0 1.9490 6.8987 7.5145 H 0 0 0 0 0 0 2.2979 8.5231 6.9723 H 0 0 0 0 0 0 0.7470 9.7314 5.4445 H 0 0 0 0 0 0 -1.6132 9.9937 4.7286 H 0 0 0 0 0 0 -3.2382 8.1422 5.0777 H 0 0 0 0 0 0 -2.4969 6.0219 6.1475 H 0 0 0 0 0 0 -0.1395 5.7476 6.8679 H 0 0 0 0 0 0 2.8333 -2.0323 2.3435 H 0 0 0 0 0 0 2.7814 -4.5021 2.3632 H 0 0 0 0 0 0 3.4660 -5.7863 0.3434 H 0 0 0 0 0 0 4.1951 -4.5751 -1.7058 H 0 0 0 0 0 0 4.2400 -2.1047 -1.7420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 33 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC01147042 > -20.5625 > 7.38841e-05 > 1 $$$$ ZINC01151392 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.0211 -2.7148 3.2348 C 0 0 0 0 0 0 5.8240 -1.7524 2.2077 O 0 0 0 0 0 0 6.8616 -1.5155 1.3257 C 0 0 0 0 0 0 8.1095 -2.1815 1.3766 C 0 0 0 0 0 0 9.1278 -1.8773 0.4436 C 0 0 0 0 0 0 8.9014 -0.9175 -0.5644 C 0 0 0 0 0 0 7.6530 -0.2523 -0.6166 C 0 0 0 0 0 0 6.6375 -0.5478 0.3239 C 0 0 0 0 0 0 5.3586 0.0701 0.3470 N 0 0 0 0 0 0 4.8274 1.0258 -0.4309 C 0 0 0 0 0 0 5.3583 1.4982 -1.4347 O 0 0 0 0 0 0 3.4360 1.4384 -0.0417 C 0 0 0 0 0 0 2.5107 1.8123 -1.0414 C 0 0 0 0 0 0 1.2055 2.2132 -0.6945 C 0 0 0 0 0 0 0.8176 2.2535 0.6581 C 0 0 0 0 0 0 1.7372 1.8998 1.6636 C 0 0 0 0 0 0 3.0427 1.4983 1.3172 C 0 0 0 0 0 0 9.9363 -0.6893 -1.4510 O 0 0 0 0 0 0 9.7559 0.2954 -2.4593 C 0 0 0 0 0 0 10.4011 -2.5033 0.4241 N 0 0 0 0 0 0 11.0152 -3.2730 1.3372 C 0 0 0 0 0 0 10.5475 -3.5558 2.4399 O 0 0 0 0 0 0 12.4163 -3.7786 0.9574 C 0 0 1 0 0 0 12.9594 -3.9821 1.8811 H 0 0 0 0 0 0 12.3142 -5.0856 0.1723 C 0 0 0 0 0 0 11.9264 -5.0979 -1.1888 C 0 0 0 0 0 0 11.8350 -6.3136 -1.8935 C 0 0 0 0 0 0 12.1302 -7.5279 -1.2459 C 0 0 0 0 0 0 12.5175 -7.5254 0.1074 C 0 0 0 0 0 0 12.6096 -6.3099 0.8127 C 0 0 0 0 0 0 13.4030 -2.5620 0.0160 S 0 0 0 0 0 0 14.2645 -1.5486 1.1798 C 0 0 0 0 0 0 13.7143 -1.2446 2.4439 C 0 0 0 0 0 0 14.4277 -0.4293 3.3445 C 0 0 0 0 0 0 15.6882 0.0864 2.9852 C 0 0 0 0 0 0 16.2349 -0.2109 1.7217 C 0 0 0 0 0 0 15.5220 -1.0255 0.8204 C 0 0 0 0 0 0 5.1213 -2.7783 3.8466 H 0 0 0 0 0 0 6.2080 -3.7071 2.8216 H 0 0 0 0 0 0 6.8461 -2.4354 3.8917 H 0 0 0 0 0 0 8.2859 -2.9328 2.1273 H 0 0 0 0 0 0 7.4760 0.4840 -1.3812 H 0 0 0 0 0 0 4.7586 -0.2653 1.0852 H 0 0 0 0 0 0 2.8055 1.7899 -2.0817 H 0 0 0 0 0 0 0.5041 2.4934 -1.4673 H 0 0 0 0 0 0 -0.1826 2.5639 0.9241 H 0 0 0 0 0 0 1.4423 1.9433 2.7023 H 0 0 0 0 0 0 3.7388 1.2504 2.1057 H 0 0 0 0 0 0 9.5721 1.2803 -2.0277 H 0 0 0 0 0 0 10.6622 0.3644 -3.0608 H 0 0 0 0 0 0 8.9355 0.0351 -3.1295 H 0 0 0 0 0 0 10.9644 -2.2750 -0.3847 H 0 0 0 0 0 0 11.6989 -4.1749 -1.7023 H 0 0 0 0 0 0 11.5391 -6.3141 -2.9327 H 0 0 0 0 0 0 12.0599 -8.4605 -1.7868 H 0 0 0 0 0 0 12.7434 -8.4571 0.6057 H 0 0 0 0 0 0 12.9038 -6.3237 1.8525 H 0 0 0 0 0 0 12.7462 -1.6182 2.7390 H 0 0 0 0 0 0 14.0049 -0.1972 4.3114 H 0 0 0 0 0 0 16.2339 0.7124 3.6770 H 0 0 0 0 0 0 17.2002 0.1859 1.4425 H 0 0 0 0 0 0 15.9424 -1.2521 -0.1487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 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 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 19 1 0 0 0 19 49 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01151392 > 23_R_31_21_25_24 > 17.4446 > 5.14236e-05 > 1 > 23_R_31_21_25_24 $$$$ ZINC01207633 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.7514 -0.6870 6.2243 C 0 0 0 0 0 0 -5.2746 -0.9287 4.8076 C 0 0 0 0 0 0 -5.1882 0.1454 3.8995 C 0 0 0 0 0 0 -4.7424 -0.0763 2.5823 C 0 0 0 0 0 0 -4.3623 -1.3682 2.1598 C 0 0 0 0 0 0 -4.4636 -2.4417 3.0720 C 0 0 0 0 0 0 -4.9170 -2.2259 4.3882 C 0 0 0 0 0 0 -3.8818 -1.6128 0.7935 C 0 0 0 0 0 0 -2.8891 -0.9416 0.0048 C 0 0 0 0 0 0 -2.9010 -1.6302 -1.1763 C 0 0 0 0 0 0 -3.8272 -2.6476 -1.0829 N 0 0 0 0 0 0 -4.4210 -2.6274 0.1279 N 0 0 0 0 0 0 -4.1857 -3.6187 -2.0559 C 0 0 0 0 0 0 -3.3439 -3.8721 -3.1641 C 0 0 0 0 0 0 -3.7042 -4.8333 -4.1297 C 0 0 0 0 0 0 -4.9080 -5.5506 -3.9972 C 0 0 0 0 0 0 -5.7509 -5.3083 -2.8965 C 0 0 0 0 0 0 -5.3911 -4.3483 -1.9306 C 0 0 0 0 0 0 -2.0071 0.1954 0.2900 C 0 0 0 0 0 0 -2.0313 0.8313 1.4031 N 0 0 0 0 0 0 -1.1673 1.8625 1.5495 N 0 0 0 0 0 0 -1.1544 2.7011 2.5969 C 0 0 0 0 0 0 -1.9522 2.6318 3.5294 O 0 0 0 0 0 0 -0.0844 3.7928 2.6009 C 0 0 0 0 0 0 0.8395 3.9643 1.0332 S 0 0 0 0 0 0 1.8957 5.3043 1.4831 C 0 0 0 0 0 0 1.9644 5.8710 2.6934 N 0 0 0 0 0 0 2.9241 6.8742 2.6022 N 0 0 0 0 0 0 3.3668 6.8422 1.3425 C 0 0 0 0 0 0 2.7535 5.8853 0.6306 N 0 0 0 0 0 0 2.9665 5.5635 -0.7249 C 0 0 0 0 0 0 4.1027 4.8169 -1.1015 C 0 0 0 0 0 0 4.3190 4.5024 -2.4574 C 0 0 0 0 0 0 3.4020 4.9335 -3.4363 C 0 0 0 0 0 0 2.2673 5.6792 -3.0603 C 0 0 0 0 0 0 2.0485 5.9952 -1.7053 C 0 0 0 0 0 0 4.4084 7.7545 0.7845 C 0 0 0 0 0 0 -6.8407 -0.7043 6.2624 H 0 0 0 0 0 0 -5.3699 -1.4510 6.9020 H 0 0 0 0 0 0 -5.4088 0.2834 6.5850 H 0 0 0 0 0 0 -5.4546 1.1460 4.2080 H 0 0 0 0 0 0 -4.6797 0.7570 1.8985 H 0 0 0 0 0 0 -4.1894 -3.4374 2.7550 H 0 0 0 0 0 0 -4.9844 -3.0595 5.0718 H 0 0 0 0 0 0 -2.3215 -1.4729 -2.0725 H 0 0 0 0 0 0 -2.4102 -3.3455 -3.2834 H 0 0 0 0 0 0 -3.0545 -5.0236 -4.9717 H 0 0 0 0 0 0 -5.1839 -6.2887 -4.7369 H 0 0 0 0 0 0 -6.6747 -5.8583 -2.7893 H 0 0 0 0 0 0 -6.0483 -4.1717 -1.0907 H 0 0 0 0 0 0 -1.3105 0.4957 -0.4943 H 0 0 0 0 0 0 -0.4972 2.0122 0.8090 H 0 0 0 0 0 0 -0.5668 4.7416 2.8382 H 0 0 0 0 0 0 0.6138 3.5789 3.4107 H 0 0 0 0 0 0 4.8075 4.4821 -0.3537 H 0 0 0 0 0 0 5.1883 3.9295 -2.7467 H 0 0 0 0 0 0 3.5689 4.6917 -4.4766 H 0 0 0 0 0 0 1.5642 6.0091 -3.8117 H 0 0 0 0 0 0 1.1764 6.5671 -1.4212 H 0 0 0 0 0 0 4.0292 8.2625 -0.1021 H 0 0 0 0 0 0 4.6843 8.5065 1.5242 H 0 0 0 0 0 0 5.2994 7.1874 0.5163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 45 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 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 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 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 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01207633 > 18.5449 > 8.5809e-05 > 1 $$$$ ZINC01209913 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.6218 7.6547 0.6070 C 0 0 0 0 0 0 3.5653 6.7743 1.1879 C 0 0 0 0 0 0 3.1367 6.8338 2.4515 N 0 0 0 0 0 0 2.1542 5.8554 2.5660 N 0 0 0 0 0 0 2.0591 5.2747 1.3642 C 0 0 0 0 0 0 2.9219 5.8229 0.4953 N 0 0 0 0 0 0 3.1127 5.4782 -0.8580 C 0 0 0 0 0 0 4.2349 4.7125 -1.2385 C 0 0 0 0 0 0 4.4291 4.3751 -2.5922 C 0 0 0 0 0 0 3.5041 4.8024 -3.5652 C 0 0 0 0 0 0 2.3834 5.5671 -3.1855 C 0 0 0 0 0 0 2.1867 5.9061 -1.8326 C 0 0 0 0 0 0 0.9665 3.9544 0.9442 S 0 0 0 0 0 0 -0.0027 3.8861 2.4923 C 0 0 0 0 0 0 -1.1228 2.8461 2.4990 C 0 0 0 0 0 0 -1.9613 2.8643 3.3971 O 0 0 0 0 0 0 -1.1302 1.9504 1.5001 N 0 0 0 0 0 0 -2.0393 0.9566 1.3674 N 0 0 0 0 0 0 -1.9792 0.2431 0.3040 C 0 0 0 0 0 0 -2.9045 -0.8632 0.0380 C 0 0 0 0 0 0 -2.8417 -1.6742 -1.0610 C 0 0 0 0 0 0 -3.8411 -2.6196 -0.9668 N 0 0 0 0 0 0 -4.5553 -2.4323 0.1620 N 0 0 0 0 0 0 -4.0189 -1.3841 0.7754 C 0 0 0 0 0 0 -4.6274 -0.9597 2.0436 C 0 0 0 0 0 0 -4.9186 -1.9166 3.0393 C 0 0 0 0 0 0 -5.5078 -1.5316 4.2598 C 0 0 0 0 0 0 -5.8194 -0.1718 4.5069 C 0 0 0 0 0 0 -5.5337 0.7794 3.5083 C 0 0 0 0 0 0 -4.9504 0.3914 2.2866 C 0 0 0 0 0 0 -6.3949 0.2943 5.6687 O 0 0 0 0 0 0 -6.6386 -0.6351 6.7134 C 0 0 0 0 0 0 -4.1629 -3.6688 -1.8688 C 0 0 0 0 0 0 -3.2267 -4.0958 -2.8394 C 0 0 0 0 0 0 -3.5501 -5.1342 -3.7354 C 0 0 0 0 0 0 -4.8112 -5.7563 -3.6700 C 0 0 0 0 0 0 -5.7485 -5.3411 -2.7057 C 0 0 0 0 0 0 -5.4256 -4.3036 -1.8092 C 0 0 0 0 0 0 4.2473 8.1549 -0.2860 H 0 0 0 0 0 0 4.9184 8.4137 1.3314 H 0 0 0 0 0 0 5.4989 7.0644 0.3433 H 0 0 0 0 0 0 4.9458 4.3805 -0.4952 H 0 0 0 0 0 0 5.2877 3.7877 -2.8844 H 0 0 0 0 0 0 3.6540 4.5431 -4.6038 H 0 0 0 0 0 0 1.6740 5.8941 -3.9322 H 0 0 0 0 0 0 1.3253 6.4926 -1.5457 H 0 0 0 0 0 0 -0.4453 4.8649 2.6811 H 0 0 0 0 0 0 0.6640 3.6713 3.3280 H 0 0 0 0 0 0 -0.4211 2.0266 0.7851 H 0 0 0 0 0 0 -1.2154 0.4475 -0.4481 H 0 0 0 0 0 0 -2.1622 -1.6504 -1.8985 H 0 0 0 0 0 0 -4.6883 -2.9567 2.8601 H 0 0 0 0 0 0 -5.7108 -2.3000 4.9889 H 0 0 0 0 0 0 -5.7591 1.8209 3.6843 H 0 0 0 0 0 0 -4.7423 1.1418 1.5388 H 0 0 0 0 0 0 -7.3516 -1.4012 6.4062 H 0 0 0 0 0 0 -5.7155 -1.1114 7.0466 H 0 0 0 0 0 0 -7.0659 -0.1111 7.5682 H 0 0 0 0 0 0 -2.2490 -3.6446 -2.9032 H 0 0 0 0 0 0 -2.8287 -5.4572 -4.4720 H 0 0 0 0 0 0 -5.0591 -6.5535 -4.3563 H 0 0 0 0 0 0 -6.7167 -5.8174 -2.6503 H 0 0 0 0 0 0 -6.1553 -3.9941 -1.0744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 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 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 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 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 17 49 1 0 0 0 18 19 2 0 0 0 19 20 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 51 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01209913 > 20.0414 > 0.000119288 > 1 $$$$ ZINC01211225 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.7415 1.6986 2.7251 C 0 0 0 0 0 0 3.2634 0.7769 3.6709 O 0 0 0 0 0 0 3.0043 -0.5666 3.4910 C 0 0 0 0 0 0 2.0883 -1.0597 2.5337 C 0 0 0 0 0 0 1.8823 -2.4450 2.3817 C 0 0 0 0 0 0 2.5805 -3.3438 3.2115 C 0 0 0 0 0 0 3.4923 -2.8765 4.1892 C 0 0 0 0 0 0 3.6903 -1.4767 4.3270 C 0 0 0 0 0 0 4.5725 -0.9469 5.2405 O 0 0 0 0 0 0 4.3956 -1.3567 6.5889 C 0 0 0 0 0 0 4.2213 -3.7240 4.9995 O 0 0 0 0 0 0 3.9917 -5.1226 4.9086 C 0 0 0 0 0 0 0.9663 -2.9675 1.3669 C 0 0 0 0 0 0 0.1481 -4.0036 1.5963 N 0 0 0 0 0 0 -0.5556 -4.2272 0.4212 N 0 0 0 0 0 0 -0.1144 -3.3192 -0.4521 C 0 0 0 0 0 0 0.8203 -2.5301 0.1001 N 0 0 0 0 0 0 1.5287 -1.4855 -0.5345 C 0 0 0 0 0 0 0.8549 -0.3080 -0.9259 C 0 0 0 0 0 0 1.5692 0.7461 -1.5276 C 0 0 0 0 0 0 2.9569 0.6276 -1.7378 C 0 0 0 0 0 0 3.6310 -0.5464 -1.3491 C 0 0 0 0 0 0 2.9190 -1.6031 -0.7493 C 0 0 0 0 0 0 -0.6519 -3.1719 -2.1272 S 0 0 0 0 0 0 -2.0365 -4.3641 -2.0895 C 0 0 0 0 0 0 -2.8122 -4.4850 -3.4011 C 0 0 0 0 0 0 -3.8893 -5.0774 -3.4151 O 0 0 0 0 0 0 -2.2605 -3.9321 -4.4918 N 0 0 0 0 0 0 -2.8160 -3.9565 -5.7257 N 0 0 0 0 0 0 -2.1734 -3.3764 -6.6734 C 0 0 0 0 0 0 -2.6834 -3.3411 -8.0485 C 0 0 0 0 0 0 -2.0355 -2.7411 -9.0958 C 0 0 0 0 0 0 -2.8143 -2.9098 -10.2310 N 0 0 0 0 0 0 -2.5603 -2.5598 -11.1428 H 0 0 0 0 0 0 -3.9685 -3.6153 -9.9395 C 0 0 0 0 0 0 -3.9138 -3.9076 -8.5425 C 0 0 0 0 0 0 -5.0005 -4.6346 -7.9963 C 0 0 0 0 0 0 -6.0837 -5.0483 -8.7990 C 0 0 0 0 0 0 -6.1076 -4.7443 -10.1732 C 0 0 0 0 0 0 -5.0443 -4.0237 -10.7475 C 0 0 0 0 0 0 3.1224 2.6951 2.9481 H 0 0 0 0 0 0 3.0488 1.4483 1.7083 H 0 0 0 0 0 0 1.6530 1.7444 2.7738 H 0 0 0 0 0 0 1.5308 -0.3845 1.9053 H 0 0 0 0 0 0 2.4017 -4.3987 3.0683 H 0 0 0 0 0 0 4.6884 -0.5428 7.2517 H 0 0 0 0 0 0 3.3586 -1.6110 6.8156 H 0 0 0 0 0 0 5.0291 -2.2121 6.8233 H 0 0 0 0 0 0 4.2544 -5.5069 3.9221 H 0 0 0 0 0 0 4.6177 -5.6365 5.6380 H 0 0 0 0 0 0 2.9537 -5.3733 5.1318 H 0 0 0 0 0 0 -0.2092 -0.2080 -0.7640 H 0 0 0 0 0 0 1.0526 1.6467 -1.8273 H 0 0 0 0 0 0 3.5053 1.4376 -2.1980 H 0 0 0 0 0 0 4.6962 -0.6359 -1.5086 H 0 0 0 0 0 0 3.4456 -2.4977 -0.4479 H 0 0 0 0 0 0 -1.6570 -5.3525 -1.8289 H 0 0 0 0 0 0 -2.7369 -4.0743 -1.3054 H 0 0 0 0 0 0 -1.3778 -3.4514 -4.3950 H 0 0 0 0 0 0 -1.2179 -2.8886 -6.4747 H 0 0 0 0 0 0 -1.0923 -2.2131 -9.1254 H 0 0 0 0 0 0 -4.9964 -4.8758 -6.9425 H 0 0 0 0 0 0 -6.8989 -5.6021 -8.3538 H 0 0 0 0 0 0 -6.9410 -5.0646 -10.7830 H 0 0 0 0 0 0 -5.0594 -3.7891 -11.8006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 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 24 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 36 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC01211225 > 37.2361 > 8.34937e-05 > 1 $$$$ ZINC01214047 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4738 0.2440 -1.6640 C 0 0 0 0 0 0 0.6802 1.5888 -2.2710 C 0 0 0 0 0 0 0.0740 2.2726 -3.2875 C 0 0 0 0 0 0 0.7429 3.5255 -3.3793 C 0 0 0 0 0 0 1.7104 3.5185 -2.4125 C 0 0 0 0 0 0 1.6793 2.3382 -1.7297 O 0 0 0 0 0 0 2.6846 4.5170 -2.0473 C 0 0 0 0 0 0 3.5353 4.3467 -1.0995 N 0 0 0 0 0 0 4.4020 5.3599 -0.8514 N 0 0 0 0 0 0 5.3417 5.3358 0.1062 C 0 0 0 0 0 0 5.4804 4.4166 0.9117 O 0 0 0 0 0 0 6.1869 6.5754 0.1993 C 0 0 0 0 0 0 6.5552 7.3022 -0.9584 C 0 0 0 0 0 0 7.3577 8.4554 -0.8495 C 0 0 0 0 0 0 7.8083 8.8901 0.4138 C 0 0 0 0 0 0 7.4675 8.1557 1.5655 C 0 0 0 0 0 0 6.6629 7.0041 1.4582 C 0 0 0 0 0 0 8.5943 10.0059 0.5298 O 0 0 0 0 0 0 8.0082 11.2089 0.2370 C 0 0 0 0 0 0 6.9960 11.7366 1.0646 C 0 0 0 0 0 0 6.4044 12.9782 0.7583 C 0 0 0 0 0 0 6.8141 13.7023 -0.3871 C 0 0 0 0 0 0 7.8457 13.1778 -1.1971 C 0 0 0 0 0 0 8.4383 11.9375 -0.8882 C 0 0 0 0 0 0 6.2057 15.0342 -0.7273 C 0 0 0 0 0 0 6.8668 15.9036 -1.2930 O 0 0 0 0 0 0 4.9011 15.1535 -0.4366 N 0 0 0 0 0 0 4.1645 16.2691 -0.6654 N 0 0 0 0 0 0 2.9221 16.2326 -0.3395 C 0 0 0 0 0 0 2.0307 17.3501 -0.5292 C 0 0 0 0 0 0 0.7001 17.4900 -0.2452 C 0 0 0 0 0 0 0.3407 18.8083 -0.6432 C 0 0 0 0 0 0 1.4773 19.3807 -1.1421 C 0 0 0 0 0 0 2.5144 18.5013 -1.0781 O 0 0 0 0 0 0 1.7932 20.7181 -1.7172 C 0 0 0 0 0 0 0.2299 0.3328 -0.6053 H 0 0 0 0 0 0 -0.3402 -0.2878 -2.1563 H 0 0 0 0 0 0 1.3765 -0.3608 -1.7522 H 0 0 0 0 0 0 -0.7485 1.9149 -3.8900 H 0 0 0 0 0 0 0.5402 4.3316 -4.0687 H 0 0 0 0 0 0 2.6647 5.4417 -2.6255 H 0 0 0 0 0 0 4.3185 6.1796 -1.4297 H 0 0 0 0 0 0 6.2431 6.9764 -1.9396 H 0 0 0 0 0 0 7.6375 9.0062 -1.7357 H 0 0 0 0 0 0 7.8276 8.4752 2.5325 H 0 0 0 0 0 0 6.4108 6.4421 2.3472 H 0 0 0 0 0 0 6.6812 11.1881 1.9405 H 0 0 0 0 0 0 5.6483 13.3719 1.4213 H 0 0 0 0 0 0 8.1862 13.7341 -2.0598 H 0 0 0 0 0 0 9.2273 11.5450 -1.5129 H 0 0 0 0 0 0 4.4211 14.3698 -0.0260 H 0 0 0 0 0 0 2.4829 15.3373 0.1026 H 0 0 0 0 0 0 0.0624 16.7378 0.1949 H 0 0 0 0 0 0 -0.6287 19.2805 -0.5732 H 0 0 0 0 0 0 2.1596 20.6210 -2.7392 H 0 0 0 0 0 0 0.9104 21.3570 -1.7325 H 0 0 0 0 0 0 2.5634 21.2177 -1.1293 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 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 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 18 1 0 0 0 16 17 1 0 0 0 16 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 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 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01214047 > 38.5577 > 0.000117892 > 1 $$$$ ZINC01214329 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 5.4684 11.7580 -4.3014 C 0 0 0 0 0 0 4.8242 11.4077 -3.0865 O 0 0 0 0 0 0 4.7891 10.0783 -2.7185 C 0 0 0 0 0 0 5.3459 9.0342 -3.4992 C 0 0 0 0 0 0 5.2740 7.6980 -3.0657 C 0 0 0 0 0 0 4.6457 7.3859 -1.8459 C 0 0 0 0 0 0 4.0904 8.4178 -1.0639 C 0 0 0 0 0 0 4.1566 9.7677 -1.4919 C 0 0 0 0 0 0 3.6305 10.8219 -0.7735 O 0 0 0 0 0 0 3.0056 10.5480 0.4712 C 0 0 0 0 0 0 4.5565 5.9475 -1.3741 C 0 0 0 0 0 0 3.2034 5.3105 -1.7335 C 0 0 0 0 0 0 3.1217 3.9235 -1.2906 N 0 0 0 0 0 0 2.8856 3.5404 -0.0303 C 0 0 0 0 0 0 2.6976 4.3354 0.8882 O 0 0 0 0 0 0 2.7856 2.0581 0.1846 C 0 0 0 0 0 0 1.9104 1.5512 1.1696 C 0 0 0 0 0 0 1.8070 0.1637 1.3898 C 0 0 0 0 0 0 2.5857 -0.7330 0.6299 C 0 0 0 0 0 0 3.4797 -0.2312 -0.3381 C 0 0 0 0 0 0 3.5830 1.1559 -0.5583 C 0 0 0 0 0 0 2.4752 -2.2348 0.8555 C 0 0 0 0 0 0 2.1770 -3.0325 -0.3346 N 0 0 0 0 0 0 1.3135 -2.5781 -1.2707 C 0 0 0 0 0 0 0.0475 -2.0677 -0.9030 C 0 0 0 0 0 0 -0.8460 -1.5985 -1.8853 C 0 0 0 0 0 0 -0.4814 -1.6324 -3.2445 C 0 0 0 0 0 0 0.7803 -2.1316 -3.6192 C 0 0 0 0 0 0 1.6737 -2.5991 -2.6363 C 0 0 0 0 0 0 2.9364 -4.5973 -0.3982 S 0 0 0 0 0 0 4.0911 -4.4416 -1.2958 O 0 0 0 0 0 0 3.1059 -5.0214 1.0003 O 0 0 0 0 0 0 1.7013 -5.6453 -1.1675 C 0 0 0 0 0 0 0.5868 -6.0628 -0.4143 C 0 0 0 0 0 0 -0.3977 -6.8727 -1.0158 C 0 0 0 0 0 0 -0.2620 -7.2602 -2.3648 C 0 0 0 0 0 0 0.8565 -6.8415 -3.1145 C 0 0 0 0 0 0 1.8426 -6.0319 -2.5151 C 0 0 0 0 0 0 4.9801 11.2945 -5.1595 H 0 0 0 0 0 0 5.4152 12.8382 -4.4365 H 0 0 0 0 0 0 6.5229 11.4794 -4.2884 H 0 0 0 0 0 0 5.8357 9.2334 -4.4392 H 0 0 0 0 0 0 5.7039 6.9167 -3.6757 H 0 0 0 0 0 0 3.6132 8.1488 -0.1339 H 0 0 0 0 0 0 2.6559 11.4823 0.9100 H 0 0 0 0 0 0 2.1386 9.8977 0.3477 H 0 0 0 0 0 0 3.7029 10.0938 1.1765 H 0 0 0 0 0 0 4.7108 5.9260 -0.2939 H 0 0 0 0 0 0 5.3741 5.3723 -1.8102 H 0 0 0 0 0 0 3.0535 5.3395 -2.8131 H 0 0 0 0 0 0 2.3866 5.8856 -1.2921 H 0 0 0 0 0 0 3.1963 3.1944 -1.9819 H 0 0 0 0 0 0 1.3128 2.2341 1.7578 H 0 0 0 0 0 0 1.1264 -0.2050 2.1434 H 0 0 0 0 0 0 4.0855 -0.9174 -0.9140 H 0 0 0 0 0 0 4.2864 1.5160 -1.2944 H 0 0 0 0 0 0 3.4318 -2.5530 1.2732 H 0 0 0 0 0 0 1.7288 -2.4544 1.6191 H 0 0 0 0 0 0 -0.2482 -2.0349 0.1349 H 0 0 0 0 0 0 -1.8113 -1.2109 -1.5942 H 0 0 0 0 0 0 -1.1668 -1.2714 -3.9981 H 0 0 0 0 0 0 1.0665 -2.1525 -4.6606 H 0 0 0 0 0 0 2.6444 -2.9667 -2.9371 H 0 0 0 0 0 0 0.4980 -5.7566 0.6179 H 0 0 0 0 0 0 -1.2551 -7.1963 -0.4432 H 0 0 0 0 0 0 -1.0174 -7.8813 -2.8254 H 0 0 0 0 0 0 0.9583 -7.1407 -4.1479 H 0 0 0 0 0 0 2.7034 -5.7033 -3.0792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC01214329 > 9.57113 > 9.54846e-05 > 1 $$$$ ZINC01243114 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.8079 -2.0528 -3.4916 C 0 0 0 0 0 0 1.6562 -1.3920 -2.5655 O 0 0 0 0 0 0 1.0817 -0.5856 -1.6045 C 0 0 0 0 0 0 -0.3135 -0.3620 -1.5015 C 0 0 0 0 0 0 -0.8326 0.4737 -0.4970 C 0 0 0 0 0 0 0.0320 1.1009 0.4218 C 0 0 0 0 0 0 1.4216 0.8825 0.3230 C 0 0 0 0 0 0 1.9550 0.0399 -0.6848 C 0 0 0 0 0 0 3.3032 -0.2135 -0.8324 O 0 0 0 0 0 0 4.2053 0.3307 0.1184 C 0 0 0 0 0 0 -0.5285 2.0112 1.5082 C 0 0 1 0 0 0 0.2988 2.2661 2.1720 H 0 0 0 0 0 0 -1.0650 3.3411 0.9160 C 0 0 0 0 0 0 -2.5830 3.3827 0.8429 C 0 0 0 0 0 0 -3.3768 2.6282 1.4832 N 0 0 0 0 0 0 -2.8701 1.6393 2.3386 C 0 0 0 0 0 0 -1.5585 1.3062 2.3827 C 0 0 0 0 0 0 -1.0653 0.3208 3.2922 C 0 0 0 0 0 0 -0.6441 -0.4501 4.0467 N 0 0 0 0 0 0 -4.0849 0.8417 3.3583 S 0 0 0 0 0 0 -5.6804 1.6029 2.8994 C 0 0 0 0 0 0 -6.9025 1.0598 3.6439 C 0 0 0 0 0 0 -8.0182 1.4271 3.2840 O 0 0 0 0 0 0 -6.6722 0.2003 4.6535 N 0 0 0 0 0 0 -7.5872 -0.4634 5.5153 C 0 0 0 0 0 0 -7.0892 -1.5500 6.2661 C 0 0 0 0 0 0 -7.9280 -2.2513 7.1533 C 0 0 0 0 0 0 -9.2753 -1.8744 7.3036 C 0 0 0 0 0 0 -9.7754 -0.7782 6.5707 C 0 0 0 0 0 0 -8.9389 -0.0755 5.6821 C 0 0 0 0 0 0 -10.0713 -2.5675 8.1790 O 0 0 0 0 0 0 -11.2351 -3.1076 7.6943 C 0 0 0 0 0 0 -11.2233 -4.0168 6.6142 C 0 0 0 0 0 0 -12.4302 -4.5641 6.1363 C 0 0 0 0 0 0 -13.6524 -4.2090 6.7399 C 0 0 0 0 0 0 -13.6666 -3.3083 7.8228 C 0 0 0 0 0 0 -12.4592 -2.7611 8.2998 C 0 0 0 0 0 0 -3.0815 4.3426 0.0074 O 0 0 0 0 0 0 0.1153 -2.7276 -2.9869 H 0 0 0 0 0 0 0.2458 -1.3400 -4.0962 H 0 0 0 0 0 0 1.4156 -2.6519 -4.1696 H 0 0 0 0 0 0 -1.0100 -0.8214 -2.1851 H 0 0 0 0 0 0 -1.9005 0.6310 -0.4406 H 0 0 0 0 0 0 2.0712 1.3717 1.0317 H 0 0 0 0 0 0 4.1979 1.4212 0.0956 H 0 0 0 0 0 0 3.9776 -0.0140 1.1280 H 0 0 0 0 0 0 5.2173 0.0039 -0.1202 H 0 0 0 0 0 0 -0.7588 4.1644 1.5620 H 0 0 0 0 0 0 -0.6288 3.5473 -0.0627 H 0 0 0 0 0 0 -5.6262 2.6772 3.0759 H 0 0 0 0 0 0 -5.8444 1.4614 1.8308 H 0 0 0 0 0 0 -5.6991 -0.0364 4.7784 H 0 0 0 0 0 0 -6.0593 -1.8607 6.1671 H 0 0 0 0 0 0 -7.5394 -3.0833 7.7219 H 0 0 0 0 0 0 -10.8051 -0.4742 6.6893 H 0 0 0 0 0 0 -9.3593 0.7623 5.1469 H 0 0 0 0 0 0 -10.2870 -4.2914 6.1507 H 0 0 0 0 0 0 -12.4171 -5.2564 5.3071 H 0 0 0 0 0 0 -14.5783 -4.6290 6.3736 H 0 0 0 0 0 0 -14.6027 -3.0373 8.2889 H 0 0 0 0 0 0 -12.4686 -2.0718 9.1313 H 0 0 0 0 0 0 -4.0182 4.2359 0.0702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 38 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 3 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01243114 > 11_R_17_6_13_12 > 16.7465 > 7.64813e-05 > 1 > 11_R_17_6_13_12 $$$$ ZINC01243114 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.4357 -0.9902 -4.0075 C 0 0 0 0 0 0 2.6636 -0.9855 -2.6067 O 0 0 0 0 0 0 1.7772 -0.3060 -1.7967 C 0 0 0 0 0 0 0.6323 0.3721 -2.2837 C 0 0 0 0 0 0 -0.2328 1.0438 -1.4015 C 0 0 0 0 0 0 0.0368 1.0583 -0.0180 C 0 0 0 0 0 0 1.1709 0.3791 0.4716 C 0 0 0 0 0 0 2.0450 -0.3070 -0.4083 C 0 0 0 0 0 0 3.1665 -0.9916 0.0128 O 0 0 0 0 0 0 3.4158 -1.0936 1.4066 C 0 0 0 0 0 0 -0.8963 1.7638 0.9578 C 0 0 1 0 0 0 -0.2991 2.0721 1.8177 H 0 0 0 0 0 0 -1.4578 3.0634 0.4169 C 0 0 0 0 0 0 -2.7242 3.4291 0.6676 C 0 0 0 0 0 0 -3.6370 2.6834 1.4033 N 0 0 0 0 0 0 -3.3447 1.5004 1.7867 C 0 0 0 0 0 0 -2.0128 0.8101 1.4602 C 0 0 2 0 0 0 -1.5397 0.0046 2.5983 C 0 0 0 0 0 0 -1.1633 -0.6269 3.4934 N 0 0 0 0 0 0 -4.5502 0.5402 2.7226 S 0 0 0 0 0 0 -5.9469 1.6953 2.9087 C 0 0 0 0 0 0 -7.1153 1.1396 3.7210 C 0 0 0 0 0 0 -8.2558 1.4952 3.4357 O 0 0 0 0 0 0 -6.8069 0.2874 4.7161 N 0 0 0 0 0 0 -7.6608 -0.3827 5.6335 C 0 0 0 0 0 0 -7.1229 -1.4917 6.3213 C 0 0 0 0 0 0 -7.9008 -2.1983 7.2584 C 0 0 0 0 0 0 -9.2255 -1.8039 7.5227 C 0 0 0 0 0 0 -9.7633 -0.6849 6.8536 C 0 0 0 0 0 0 -8.9879 0.0231 5.9153 C 0 0 0 0 0 0 -9.9612 -2.5028 8.4451 O 0 0 0 0 0 0 -11.1704 -3.0116 8.0453 C 0 0 0 0 0 0 -11.2633 -3.8969 6.9494 C 0 0 0 0 0 0 -12.5152 -4.4123 6.5598 C 0 0 0 0 0 0 -13.6777 -4.0492 7.2677 C 0 0 0 0 0 0 -13.5870 -3.1725 8.3666 C 0 0 0 0 0 0 -12.3347 -2.6572 8.7552 C 0 0 0 0 0 0 -3.2674 4.5709 0.2448 O 0 0 0 0 0 0 1.4874 -1.4685 -4.2555 H 0 0 0 0 0 0 2.4518 0.0204 -4.4177 H 0 0 0 0 0 0 3.2277 -1.5566 -4.4973 H 0 0 0 0 0 0 0.3927 0.3892 -3.3353 H 0 0 0 0 0 0 -1.1031 1.5457 -1.8000 H 0 0 0 0 0 0 1.3558 0.3907 1.5349 H 0 0 0 0 0 0 3.6000 -0.1147 1.8510 H 0 0 0 0 0 0 2.5887 -1.5790 1.9267 H 0 0 0 0 0 0 4.3068 -1.7003 1.5678 H 0 0 0 0 0 0 -2.2374 0.0996 0.6648 H 0 0 0 0 0 0 -0.7966 3.7053 -0.1493 H 0 0 0 0 0 0 -5.5994 2.6095 3.3905 H 0 0 0 0 0 0 -6.3088 1.9741 1.9183 H 0 0 0 0 0 0 -5.8298 0.0444 4.7725 H 0 0 0 0 0 0 -6.1097 -1.8166 6.1350 H 0 0 0 0 0 0 -7.4829 -3.0479 7.7782 H 0 0 0 0 0 0 -10.7750 -0.3675 7.0598 H 0 0 0 0 0 0 -9.4339 0.8789 5.4316 H 0 0 0 0 0 0 -10.3730 -4.1777 6.4060 H 0 0 0 0 0 0 -12.5825 -5.0863 5.7183 H 0 0 0 0 0 0 -14.6380 -4.4447 6.9692 H 0 0 0 0 0 0 -14.4771 -2.8956 8.9125 H 0 0 0 0 0 0 -12.2639 -1.9864 9.5987 H 0 0 0 0 0 0 -4.1569 4.5880 0.5641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 49 1 0 0 0 13 14 2 0 0 0 14 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 3 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01243114 > 11_S_6_17_13_12 > 6.78105 > 0.000112396 > 1 > 11_S_6_17_13_12 > 17_S_16_18_11_48 $$$$ ZINC01246400 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.1370 -1.7365 1.5185 C 0 0 0 0 0 0 -1.1685 -1.5414 3.0420 C 0 0 0 0 0 0 0.1591 -1.3875 3.6276 N 0 0 0 0 0 0 0.8902 -2.2730 4.3430 C 0 0 0 0 0 0 2.0448 -1.7602 4.7811 N 0 0 0 0 0 0 2.0893 -0.4699 4.3124 N 0 0 0 0 0 0 0.9518 -0.2970 3.6395 C 0 0 0 0 0 0 0.5142 1.1871 2.7959 S 0 0 0 0 0 0 1.5899 2.3824 3.6574 C 0 0 0 0 0 0 1.7400 3.6786 2.8705 C 0 0 0 0 0 0 1.4901 4.7609 3.3968 O 0 0 0 0 0 0 2.1575 3.5360 1.6049 N 0 0 0 0 0 0 2.2797 4.5374 0.6987 N 0 0 0 0 0 0 2.6354 4.2606 -0.5104 C 0 0 0 0 0 0 2.8633 2.9110 -1.0683 C 0 0 0 0 0 0 4.0065 2.6883 -1.8655 C 0 0 0 0 0 0 4.2659 1.4111 -2.4010 C 0 0 0 0 0 0 3.3817 0.3462 -2.1444 C 0 0 0 0 0 0 2.2302 0.5590 -1.3590 C 0 0 0 0 0 0 1.9645 1.8417 -0.8418 C 0 0 0 0 0 0 1.3544 -0.4633 -1.0999 O 0 0 0 0 0 0 1.8209 -1.5556 -0.4114 C 0 0 0 0 0 0 2.5667 -1.4172 0.7806 C 0 0 0 0 0 0 3.0044 -2.5579 1.4806 C 0 0 0 0 0 0 2.6963 -3.8434 0.9967 C 0 0 0 0 0 0 1.9502 -3.9869 -0.1892 C 0 0 0 0 0 0 1.5133 -2.8448 -0.8895 C 0 0 0 0 0 0 0.4992 -3.6448 4.6467 C 0 0 0 0 0 0 0.1759 -4.5472 3.6156 C 0 0 0 0 0 0 -0.2033 -5.8662 3.9232 C 0 0 0 0 0 0 -0.2590 -6.3036 5.2702 C 0 0 0 0 0 0 0.0775 -5.4038 6.3087 C 0 0 0 0 0 0 0.4566 -4.0769 5.9866 C 0 0 0 0 0 0 0.0120 -5.8847 7.6002 O 0 0 0 0 0 0 0.4120 -5.0315 8.6620 C 0 0 0 0 0 0 -0.6243 -7.5807 5.6423 O 0 0 0 0 0 0 -0.9558 -8.5153 4.6270 C 0 0 0 0 0 0 -0.7052 -0.8727 1.0126 H 0 0 0 0 0 0 -0.5539 -2.6107 1.2330 H 0 0 0 0 0 0 -2.1449 -1.8713 1.1257 H 0 0 0 0 0 0 -1.6744 -2.3815 3.5183 H 0 0 0 0 0 0 -1.7568 -0.6572 3.2908 H 0 0 0 0 0 0 2.5922 1.9781 3.7957 H 0 0 0 0 0 0 1.1851 2.5887 4.6485 H 0 0 0 0 0 0 2.3422 2.6068 1.2577 H 0 0 0 0 0 0 2.8045 5.1009 -1.1847 H 0 0 0 0 0 0 4.6992 3.4953 -2.0606 H 0 0 0 0 0 0 5.1469 1.2463 -3.0046 H 0 0 0 0 0 0 3.5844 -0.6349 -2.5498 H 0 0 0 0 0 0 1.0605 1.9958 -0.2692 H 0 0 0 0 0 0 2.8022 -0.4367 1.1669 H 0 0 0 0 0 0 3.5712 -2.4434 2.3947 H 0 0 0 0 0 0 3.0327 -4.7173 1.5369 H 0 0 0 0 0 0 1.7133 -4.9725 -0.5630 H 0 0 0 0 0 0 0.9368 -2.9551 -1.7964 H 0 0 0 0 0 0 0.2287 -4.2327 2.5845 H 0 0 0 0 0 0 -0.4439 -6.5266 3.1049 H 0 0 0 0 0 0 0.7225 -3.3646 6.7526 H 0 0 0 0 0 0 0.3335 -5.5720 9.6052 H 0 0 0 0 0 0 1.4496 -4.7138 8.5502 H 0 0 0 0 0 0 -0.2311 -4.1533 8.7317 H 0 0 0 0 0 0 -1.2159 -9.4680 5.0883 H 0 0 0 0 0 0 -1.8180 -8.1846 4.0464 H 0 0 0 0 0 0 -0.1130 -8.6931 3.9578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01246400 > 24.502 > 8.47858e-05 > 1 $$$$ ZINC01246401 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -14.8566 2.9452 -1.8707 C 0 0 0 0 0 0 -15.1306 4.4233 -1.5501 C 0 0 0 0 0 0 -15.3864 4.6547 -0.1329 N 0 0 0 0 0 0 -16.5566 4.9065 0.4992 C 0 0 0 0 0 0 -16.4026 5.1210 1.8093 N 0 0 0 0 0 0 -15.0571 5.0010 2.0592 N 0 0 0 0 0 0 -14.4985 4.7320 0.8798 C 0 0 0 0 0 0 -12.7648 4.5161 0.6266 S 0 0 0 0 0 0 -12.2200 4.4694 2.3714 C 0 0 0 0 0 0 -10.7246 4.2227 2.5717 C 0 0 0 0 0 0 -10.2952 3.9928 3.7004 O 0 0 0 0 0 0 -9.9429 4.2766 1.4823 N 0 0 0 0 0 0 -8.6015 4.0890 1.4901 N 0 0 0 0 0 0 -7.9909 4.1581 0.3616 C 0 0 0 0 0 0 -6.5361 3.9734 0.2458 C 0 0 0 0 0 0 -5.7257 3.7267 1.3786 C 0 0 0 0 0 0 -4.3344 3.5586 1.2363 C 0 0 0 0 0 0 -3.7426 3.6325 -0.0387 C 0 0 0 0 0 0 -4.5428 3.8689 -1.1766 C 0 0 0 0 0 0 -5.9325 4.0449 -1.0285 C 0 0 0 0 0 0 -3.9901 3.9513 -2.4291 O 0 0 0 0 0 0 -3.2328 2.8944 -2.8656 C 0 0 0 0 0 0 -3.7668 1.5886 -2.9252 C 0 0 0 0 0 0 -2.9721 0.5191 -3.3825 C 0 0 0 0 0 0 -1.6431 0.7517 -3.7874 C 0 0 0 0 0 0 -1.1103 2.0546 -3.7368 C 0 0 0 0 0 0 -1.9054 3.1236 -3.2788 C 0 0 0 0 0 0 -17.8671 4.9794 -0.1387 C 0 0 0 0 0 0 -18.3641 3.9042 -0.8999 C 0 0 0 0 0 0 -19.6253 3.9974 -1.5163 C 0 0 0 0 0 0 -20.4114 5.1682 -1.3750 C 0 0 0 0 0 0 -19.9217 6.2456 -0.6002 C 0 0 0 0 0 0 -18.6494 6.1408 0.0148 C 0 0 0 0 0 0 -20.7303 7.3581 -0.4917 O 0 0 0 0 0 0 -20.3168 8.4153 0.3608 C 0 0 0 0 0 0 -21.6531 5.3272 -1.9545 O 0 0 0 0 0 0 -22.1965 4.2504 -2.7025 C 0 0 0 0 0 0 -13.9669 2.5823 -1.3554 H 0 0 0 0 0 0 -15.6891 2.3053 -1.5805 H 0 0 0 0 0 0 -14.6926 2.8069 -2.9398 H 0 0 0 0 0 0 -15.9785 4.7852 -2.1321 H 0 0 0 0 0 0 -14.2790 5.0350 -1.8504 H 0 0 0 0 0 0 -12.7657 3.6841 2.8958 H 0 0 0 0 0 0 -12.4744 5.4126 2.8559 H 0 0 0 0 0 0 -10.3762 4.4609 0.5890 H 0 0 0 0 0 0 -8.5509 4.3590 -0.5534 H 0 0 0 0 0 0 -6.1665 3.6678 2.3647 H 0 0 0 0 0 0 -3.7219 3.3738 2.1069 H 0 0 0 0 0 0 -2.6748 3.5049 -0.1450 H 0 0 0 0 0 0 -6.5306 4.2341 -1.9078 H 0 0 0 0 0 0 -4.7858 1.4073 -2.6166 H 0 0 0 0 0 0 -3.3829 -0.4793 -3.4229 H 0 0 0 0 0 0 -1.0335 -0.0686 -4.1387 H 0 0 0 0 0 0 -0.0922 2.2352 -4.0500 H 0 0 0 0 0 0 -1.4980 4.1233 -3.2415 H 0 0 0 0 0 0 -17.7842 3.0003 -1.0056 H 0 0 0 0 0 0 -19.9705 3.1526 -2.0916 H 0 0 0 0 0 0 -18.2458 6.9427 0.6140 H 0 0 0 0 0 0 -21.0852 9.1882 0.3722 H 0 0 0 0 0 0 -20.1807 8.0715 1.3872 H 0 0 0 0 0 0 -19.3933 8.8750 0.0065 H 0 0 0 0 0 0 -21.5758 4.0121 -3.5671 H 0 0 0 0 0 0 -22.3199 3.3587 -2.0864 H 0 0 0 0 0 0 -23.1818 4.5330 -3.0729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01246401 > 26.1286 > 0.000136399 > 1 $$$$ ZINC01249723 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -14.1625 5.8402 0.1364 C 0 0 0 0 0 0 -13.2883 6.9362 0.0031 C 0 0 0 0 0 0 -11.9097 6.7189 -0.1886 C 0 0 0 0 0 0 -11.3990 5.4046 -0.2540 C 0 0 0 0 0 0 -12.2782 4.3100 -0.1115 C 0 0 0 0 0 0 -13.6570 4.5270 0.0803 C 0 0 0 0 0 0 -9.9117 5.1615 -0.4398 C 0 0 0 0 0 0 -9.2707 6.2348 -1.1184 O 0 0 0 0 0 0 -7.9135 6.1548 -1.3393 C 0 0 0 0 0 0 -7.3129 7.2384 -2.0081 C 0 0 0 0 0 0 -5.9314 7.2486 -2.2782 C 0 0 0 0 0 0 -5.1185 6.1646 -1.8727 C 0 0 0 0 0 0 -5.7181 5.0720 -1.2128 C 0 0 0 0 0 0 -7.1003 5.0650 -0.9433 C 0 0 0 0 0 0 -3.7221 6.0867 -2.1227 N 0 0 0 0 0 0 -2.8460 7.0655 -2.4160 C 0 0 0 0 0 0 -3.1388 8.2532 -2.5246 O 0 0 0 0 0 0 -1.3947 6.6396 -2.6291 C 0 0 0 0 0 0 -0.8980 5.1956 -1.6373 S 0 0 0 0 0 0 0.7884 4.8735 -2.2738 C 0 0 0 0 0 0 1.3467 5.6502 -3.1605 N 0 0 0 0 0 0 2.5841 5.2367 -3.5860 C 0 0 0 0 0 0 3.2644 4.1130 -3.2094 C 0 0 0 0 0 0 4.5342 3.9614 -3.8547 C 0 0 0 0 0 0 4.7910 5.0001 -4.7150 C 0 0 0 0 0 0 3.4930 6.1642 -4.7465 S 0 0 0 0 0 0 6.0257 5.1579 -5.5390 C 0 0 0 0 0 0 7.1616 4.2502 -5.0350 C 0 0 0 0 0 0 6.6481 2.8353 -4.7019 C 0 0 0 0 0 0 5.5259 2.8464 -3.6415 C 0 0 0 0 0 0 2.6061 3.2391 -2.2020 C 0 0 0 0 0 0 3.1332 2.1911 -1.8187 O 0 0 0 0 0 0 1.4108 3.6988 -1.7292 N 0 0 0 0 0 0 0.7138 2.8870 -0.7061 C 0 0 0 0 0 0 -0.1519 1.8237 -1.3083 C 0 0 0 0 0 0 0.0981 0.7372 -2.1002 C 0 0 0 0 0 0 -1.1612 0.1286 -2.3573 C 0 0 0 0 0 0 -2.0879 0.8905 -1.7049 C 0 0 0 0 0 0 -1.4885 1.9310 -1.0641 O 0 0 0 0 0 0 -15.2199 6.0073 0.2832 H 0 0 0 0 0 0 -13.6737 7.9445 0.0482 H 0 0 0 0 0 0 -11.2434 7.5641 -0.2874 H 0 0 0 0 0 0 -11.8972 3.2999 -0.1506 H 0 0 0 0 0 0 -14.3272 3.6860 0.1852 H 0 0 0 0 0 0 -9.7764 4.2374 -1.0041 H 0 0 0 0 0 0 -9.4696 5.0242 0.5482 H 0 0 0 0 0 0 -7.9221 8.0738 -2.3206 H 0 0 0 0 0 0 -5.5222 8.0978 -2.8044 H 0 0 0 0 0 0 -5.1215 4.2281 -0.8987 H 0 0 0 0 0 0 -7.5120 4.2100 -0.4303 H 0 0 0 0 0 0 -3.3045 5.1772 -1.9981 H 0 0 0 0 0 0 -0.7371 7.4770 -2.3926 H 0 0 0 0 0 0 -1.2599 6.4172 -3.6880 H 0 0 0 0 0 0 5.7909 4.9066 -6.5739 H 0 0 0 0 0 0 6.3497 6.1992 -5.5398 H 0 0 0 0 0 0 7.9666 4.2101 -5.7695 H 0 0 0 0 0 0 7.5901 4.6847 -4.1308 H 0 0 0 0 0 0 6.2583 2.3907 -5.6186 H 0 0 0 0 0 0 7.4657 2.1922 -4.3751 H 0 0 0 0 0 0 5.0250 1.8777 -3.6416 H 0 0 0 0 0 0 5.9718 2.9525 -2.6519 H 0 0 0 0 0 0 0.1567 3.4859 0.0125 H 0 0 0 0 0 0 1.4447 2.3968 -0.0603 H 0 0 0 0 0 0 1.0718 0.4199 -2.4478 H 0 0 0 0 0 0 -1.3626 -0.7564 -2.9436 H 0 0 0 0 0 0 -3.1617 0.8357 -1.5971 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 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 31 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 M END > ZINC01249723 > 4.00381 > 9.85431e-05 > 1 $$$$ ZINC01250443 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.9231 -2.3986 -2.4347 C 0 0 0 0 0 0 0.5378 -2.1104 -0.9817 C 0 0 0 0 0 0 0.4060 -0.7113 -0.8084 O 0 0 0 0 0 0 -0.0022 -0.2334 0.3799 C 0 0 0 0 0 0 -0.2488 -0.9276 1.3690 O 0 0 0 0 0 0 -0.2069 1.2977 0.3413 C 0 0 1 0 0 0 0.6269 1.6682 -0.2549 H 0 0 0 0 0 0 -1.5015 1.7282 -0.4265 C 0 0 2 0 0 0 -1.2200 1.7827 -1.4773 H 0 0 0 0 0 0 -1.9215 3.1494 -0.0788 C 0 0 0 0 0 0 -1.4978 3.7533 1.0553 C 0 0 0 0 0 0 -0.6430 3.1331 1.9770 N 0 0 0 0 0 0 -0.0563 2.0444 1.6800 C 0 0 0 0 0 0 0.8672 1.5474 2.5625 O 0 0 0 0 0 0 -1.9811 5.4066 1.4846 S 0 0 0 0 0 0 -1.2044 5.7359 3.1047 C 0 0 0 0 0 0 -1.4965 7.1144 3.7030 C 0 0 0 0 0 0 -1.0466 7.3759 4.8158 O 0 0 0 0 0 0 -2.2422 7.9563 2.9639 N 0 0 0 0 0 0 -2.6801 9.2808 3.2414 C 0 0 0 0 0 0 -3.6793 9.8122 2.3979 C 0 0 0 0 0 0 -4.1625 11.1202 2.5920 C 0 0 0 0 0 0 -3.6463 11.9178 3.6317 C 0 0 0 0 0 0 -4.1262 13.2288 3.8310 C 0 0 0 0 0 0 -3.6030 14.0216 4.8712 C 0 0 0 0 0 0 -2.5991 13.5064 5.7142 C 0 0 0 0 0 0 -2.1167 12.1974 5.5187 C 0 0 0 0 0 0 -2.6375 11.3988 4.4792 C 0 0 0 0 0 0 -2.1563 10.0881 4.2810 C 0 0 0 0 0 0 -2.7553 3.8250 -1.0226 C 0 0 0 0 0 0 -3.4045 4.3858 -1.8009 N 0 0 0 0 0 0 -2.6816 0.7549 -0.2972 C 0 0 0 0 0 0 -3.4010 0.6997 0.9183 C 0 0 0 0 0 0 -4.4850 -0.1819 1.0693 C 0 0 0 0 0 0 -4.8586 -1.0177 0.0036 C 0 0 0 0 0 0 -4.1460 -0.9750 -1.2090 C 0 0 0 0 0 0 -3.0489 -0.0919 -1.3740 C 0 0 0 0 0 0 -2.3060 -0.0175 -2.5339 O 0 0 0 0 0 0 -2.6655 -0.8518 -3.6250 C 0 0 0 0 0 0 0.1652 -2.0210 -3.1211 H 0 0 0 0 0 0 1.8725 -1.9271 -2.6889 H 0 0 0 0 0 0 1.0249 -3.4705 -2.6033 H 0 0 0 0 0 0 1.2973 -2.4987 -0.3016 H 0 0 0 0 0 0 -0.4051 -2.6036 -0.7396 H 0 0 0 0 0 0 0.7917 2.1112 3.3163 H 0 0 0 0 0 0 -1.5380 4.9805 3.8166 H 0 0 0 0 0 0 -0.1237 5.6306 3.0086 H 0 0 0 0 0 0 -2.5659 7.5604 2.0939 H 0 0 0 0 0 0 -4.0905 9.2196 1.5936 H 0 0 0 0 0 0 -4.9305 11.5075 1.9387 H 0 0 0 0 0 0 -4.8956 13.6320 3.1889 H 0 0 0 0 0 0 -3.9721 15.0256 5.0225 H 0 0 0 0 0 0 -2.1984 14.1146 6.5121 H 0 0 0 0 0 0 -1.3474 11.8089 6.1702 H 0 0 0 0 0 0 -1.3794 9.7248 4.9356 H 0 0 0 0 0 0 -3.1192 1.3291 1.7503 H 0 0 0 0 0 0 -5.0269 -0.2193 2.0036 H 0 0 0 0 0 0 -5.6910 -1.6968 0.1172 H 0 0 0 0 0 0 -4.4641 -1.6373 -1.9989 H 0 0 0 0 0 0 -3.6778 -0.6409 -3.9722 H 0 0 0 0 0 0 -1.9868 -0.6656 -4.4572 H 0 0 0 0 0 0 -2.5826 -1.9075 -3.3633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 30 1 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 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250443 > 6_S_4_13_8_7 > 8_S_10_32_6_9 > 27.6147 > 8.40696e-05 > 1 > 6_S_4_13_8_7 > 8_S_10_32_6_9 $$$$ ZINC01250443 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.0811 -2.8575 1.6379 C 0 0 0 0 0 0 1.2643 -2.4526 0.4083 C 0 0 0 0 0 0 0.8411 -1.1089 0.5570 O 0 0 0 0 0 0 0.1058 -0.5298 -0.4095 C 0 0 0 0 0 0 -0.2258 -1.1210 -1.4391 O 0 0 0 0 0 0 -0.2759 0.8877 -0.1195 C 0 0 0 0 0 0 -0.5136 3.1987 -1.7915 H 0 0 0 0 0 0 -1.4233 1.4567 -0.9575 C 0 0 2 0 0 0 -1.2890 1.0808 -1.9720 H 0 0 0 0 0 0 -1.3000 2.9992 -1.0639 C 0 0 2 0 0 0 -0.8087 3.6393 0.2370 C 0 0 0 0 0 0 -0.0472 3.0155 1.0504 N 0 0 0 0 0 0 0.3255 1.6938 0.7982 C 0 0 0 0 0 0 1.3466 1.3771 1.6017 O 0 0 0 0 0 0 -1.2995 5.3384 0.5886 S 0 0 0 0 0 0 -0.5641 5.6533 2.2258 C 0 0 0 0 0 0 -0.8797 7.0309 2.8077 C 0 0 0 0 0 0 -0.0911 7.5260 3.6087 O 0 0 0 0 0 0 -2.0228 7.6133 2.4007 N 0 0 0 0 0 0 -2.5820 8.8711 2.7577 C 0 0 0 0 0 0 -3.6013 9.3785 1.9238 C 0 0 0 0 0 0 -4.2199 10.6094 2.2141 C 0 0 0 0 0 0 -3.8305 11.3464 3.3495 C 0 0 0 0 0 0 -4.4467 12.5799 3.6454 C 0 0 0 0 0 0 -4.0541 13.3098 4.7844 C 0 0 0 0 0 0 -3.0456 12.8088 5.6303 C 0 0 0 0 0 0 -2.4274 11.5771 5.3387 C 0 0 0 0 0 0 -2.8157 10.8424 4.1991 C 0 0 0 0 0 0 -2.1989 9.6089 3.9046 C 0 0 0 0 0 0 -2.4851 3.6797 -1.6215 C 0 0 0 0 0 0 -3.4105 4.2230 -2.0616 N 0 0 0 0 0 0 -2.8143 1.0185 -0.4806 C 0 0 0 0 0 0 -3.0833 0.8755 0.9008 C 0 0 0 0 0 0 -4.3588 0.4853 1.3450 C 0 0 0 0 0 0 -5.3792 0.2382 0.4112 C 0 0 0 0 0 0 -5.1253 0.3866 -0.9646 C 0 0 0 0 0 0 -3.8445 0.7825 -1.4242 C 0 0 0 0 0 0 -3.5424 0.9605 -2.7574 O 0 0 0 0 0 0 -4.6165 1.0455 -3.6824 C 0 0 0 0 0 0 2.9578 -2.2195 1.7514 H 0 0 0 0 0 0 1.4854 -2.7747 2.5472 H 0 0 0 0 0 0 2.4243 -3.8885 1.5538 H 0 0 0 0 0 0 0.3963 -3.1048 0.2999 H 0 0 0 0 0 0 1.8674 -2.5537 -0.4952 H 0 0 0 0 0 0 1.5196 2.1338 2.1404 H 0 0 0 0 0 0 -0.9149 4.8983 2.9296 H 0 0 0 0 0 0 0.5186 5.5441 2.1536 H 0 0 0 0 0 0 -2.5221 7.1010 1.6895 H 0 0 0 0 0 0 -3.9170 8.8314 1.0473 H 0 0 0 0 0 0 -4.9945 10.9841 1.5613 H 0 0 0 0 0 0 -5.2213 12.9713 3.0023 H 0 0 0 0 0 0 -4.5271 14.2547 5.0092 H 0 0 0 0 0 0 -2.7446 13.3693 6.5035 H 0 0 0 0 0 0 -1.6534 11.2002 5.9917 H 0 0 0 0 0 0 -1.4379 9.2431 4.5766 H 0 0 0 0 0 0 -2.3154 1.0631 1.6371 H 0 0 0 0 0 0 -4.5541 0.3744 2.4021 H 0 0 0 0 0 0 -6.3598 -0.0639 0.7490 H 0 0 0 0 0 0 -5.9335 0.1888 -1.6515 H 0 0 0 0 0 0 -5.3406 1.8059 -3.3853 H 0 0 0 0 0 0 -4.2263 1.3280 -4.6600 H 0 0 0 0 0 0 -5.1220 0.0858 -3.7945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 8 1 0 0 0 6 13 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 30 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 1 0 0 0 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250443 > 8_R_6_32_10_9 > 10_S_11_30_8_7 > 20.202 > 8.86489e-05 > 1 > 8_R_6_32_10_9 > 10_S_11_30_8_7 $$$$ ZINC01250444 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.4380 -3.0022 -2.2969 C 0 0 0 0 0 0 3.6577 -3.0172 -0.9801 C 0 0 0 0 0 0 2.2828 -3.2154 -1.2583 O 0 0 0 0 0 0 1.4076 -3.2775 -0.2399 C 0 0 0 0 0 0 1.7069 -3.1703 0.9522 O 0 0 0 0 0 0 -0.0435 -3.5002 -0.7068 C 0 0 2 0 0 0 -0.1662 -2.9352 -1.6312 H 0 0 0 0 0 0 -1.0815 -3.0100 0.3477 C 0 0 2 0 0 0 -0.6544 -2.1806 0.9142 H 0 0 0 0 0 0 -1.3612 -4.0901 1.3904 C 0 0 0 0 0 0 -1.1702 -5.3987 1.0961 C 0 0 0 0 0 0 -0.7485 -5.8324 -0.1714 N 0 0 0 0 0 0 -0.2520 -4.9916 -0.9882 C 0 0 0 0 0 0 0.0934 -5.4035 -2.2484 O 0 0 0 0 0 0 -1.4582 -6.6922 2.2758 S 0 0 0 0 0 0 -0.9894 -8.2369 1.4231 C 0 0 0 0 0 0 -1.1197 -9.5083 2.2647 C 0 0 0 0 0 0 -1.0770 -10.5962 1.6951 O 0 0 0 0 0 0 -1.2729 -9.3469 3.5919 N 0 0 0 0 0 0 -1.4206 -10.3165 4.6216 C 0 0 0 0 0 0 -1.8779 -9.8542 5.8742 C 0 0 0 0 0 0 -2.0387 -10.7443 6.9531 C 0 0 0 0 0 0 -1.7365 -12.1107 6.7938 C 0 0 0 0 0 0 -1.8954 -13.0069 7.8710 C 0 0 0 0 0 0 -1.5883 -14.3716 7.7050 C 0 0 0 0 0 0 -1.1216 -14.8436 6.4628 C 0 0 0 0 0 0 -0.9613 -13.9520 5.3841 C 0 0 0 0 0 0 -1.2680 -12.5846 5.5443 C 0 0 0 0 0 0 -1.1083 -11.6895 4.4664 C 0 0 0 0 0 0 -1.7485 -3.6570 2.6953 C 0 0 0 0 0 0 -2.0818 -3.3092 3.7488 N 0 0 0 0 0 0 -2.3257 -2.4377 -0.3370 C 0 0 0 0 0 0 -3.5034 -3.2110 -0.4646 C 0 0 0 0 0 0 -4.6412 -2.6796 -1.0969 C 0 0 0 0 0 0 -4.6093 -1.3730 -1.6127 C 0 0 0 0 0 0 -3.4383 -0.6006 -1.5033 C 0 0 0 0 0 0 -2.2840 -1.1255 -0.8692 C 0 0 0 0 0 0 -1.0991 -0.4294 -0.7478 O 0 0 0 0 0 0 -1.0444 0.9038 -1.2337 C 0 0 0 0 0 0 4.0926 -2.1985 -2.9475 H 0 0 0 0 0 0 5.5022 -2.8522 -2.1153 H 0 0 0 0 0 0 4.3190 -3.9439 -2.8330 H 0 0 0 0 0 0 3.7961 -2.0747 -0.4482 H 0 0 0 0 0 0 4.0245 -3.8164 -0.3341 H 0 0 0 0 0 0 -0.1314 -6.3210 -2.2573 H 0 0 0 0 0 0 -1.6091 -8.3505 0.5332 H 0 0 0 0 0 0 0.0444 -8.1586 1.0864 H 0 0 0 0 0 0 -1.3426 -8.3830 3.8826 H 0 0 0 0 0 0 -2.1159 -8.8105 6.0202 H 0 0 0 0 0 0 -2.3944 -10.3723 7.9027 H 0 0 0 0 0 0 -2.2524 -12.6532 8.8272 H 0 0 0 0 0 0 -1.7110 -15.0567 8.5313 H 0 0 0 0 0 0 -0.8865 -15.8904 6.3359 H 0 0 0 0 0 0 -0.6039 -14.3218 4.4339 H 0 0 0 0 0 0 -0.7378 -12.0767 3.5298 H 0 0 0 0 0 0 -3.5504 -4.2216 -0.0862 H 0 0 0 0 0 0 -5.5383 -3.2755 -1.1871 H 0 0 0 0 0 0 -5.4829 -0.9631 -2.0984 H 0 0 0 0 0 0 -3.4525 0.3944 -1.9200 H 0 0 0 0 0 0 -0.0540 1.3157 -1.0403 H 0 0 0 0 0 0 -1.2123 0.9428 -2.3107 H 0 0 0 0 0 0 -1.7707 1.5427 -0.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 30 1 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 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250444 > 6_R_4_13_8_7 > 8_S_10_32_6_9 > 21.1451 > 0.000110691 > 1 > 6_R_4_13_8_7 > 8_S_10_32_6_9 $$$$ ZINC01250444 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.9748 -3.2005 -4.2582 C 0 0 0 0 0 0 2.9847 -2.3451 -3.4640 C 0 0 0 0 0 0 2.3162 -3.1665 -2.5230 O 0 0 0 0 0 0 1.3950 -2.6301 -1.7029 C 0 0 0 0 0 0 1.0931 -1.4352 -1.7370 O 0 0 0 0 0 0 0.7664 -3.6068 -0.7553 C 0 0 0 0 0 0 -1.6542 -3.8088 1.6866 H 0 0 0 0 0 0 -0.4111 -3.0690 0.0642 C 0 0 2 0 0 0 -0.1460 -2.0534 0.3639 H 0 0 0 0 0 0 -0.6136 -3.8755 1.3696 C 0 0 1 0 0 0 -0.2368 -5.3439 1.2301 C 0 0 0 0 0 0 0.5863 -5.7724 0.3545 N 0 0 0 0 0 0 1.1762 -4.8893 -0.5507 C 0 0 0 0 0 0 2.1819 -5.5225 -1.1638 O 0 0 0 0 0 0 -1.0206 -6.4773 2.3871 S 0 0 0 0 0 0 -0.3430 -8.0942 1.8939 C 0 0 0 0 0 0 -0.8256 -9.2575 2.7572 C 0 0 0 0 0 0 -1.0695 -10.3343 2.2192 O 0 0 0 0 0 0 -0.9434 -9.0152 4.0758 N 0 0 0 0 0 0 -1.3595 -9.8793 5.1260 C 0 0 0 0 0 0 -1.7203 -9.2739 6.3489 C 0 0 0 0 0 0 -2.1286 -10.0574 7.4451 C 0 0 0 0 0 0 -2.1743 -11.4607 7.3335 C 0 0 0 0 0 0 -2.5823 -12.2507 8.4281 C 0 0 0 0 0 0 -2.6224 -13.6538 8.3100 C 0 0 0 0 0 0 -2.2546 -14.2705 7.0984 C 0 0 0 0 0 0 -1.8463 -13.4854 6.0024 C 0 0 0 0 0 0 -1.8051 -12.0800 6.1147 C 0 0 0 0 0 0 -1.3965 -11.2914 5.0194 C 0 0 0 0 0 0 0.1489 -3.2992 2.4878 C 0 0 0 0 0 0 0.7477 -2.8474 3.3702 N 0 0 0 0 0 0 -1.7383 -2.9593 -0.6945 C 0 0 0 0 0 0 -1.9945 -3.7570 -1.8344 C 0 0 0 0 0 0 -3.2175 -3.6501 -2.5198 C 0 0 0 0 0 0 -4.1975 -2.7503 -2.0673 C 0 0 0 0 0 0 -3.9582 -1.9633 -0.9257 C 0 0 0 0 0 0 -2.7296 -2.0631 -0.2259 C 0 0 0 0 0 0 -2.4439 -1.3452 0.9166 O 0 0 0 0 0 0 -3.3513 -0.3302 1.3206 C 0 0 0 0 0 0 3.4603 -4.0004 -4.7910 H 0 0 0 0 0 0 4.5082 -2.5966 -4.9922 H 0 0 0 0 0 0 4.7129 -3.6570 -3.5983 H 0 0 0 0 0 0 2.2590 -1.8849 -4.1363 H 0 0 0 0 0 0 3.5108 -1.5413 -2.9468 H 0 0 0 0 0 0 2.2014 -6.4035 -0.8236 H 0 0 0 0 0 0 -0.6139 -8.2880 0.8552 H 0 0 0 0 0 0 0.7457 -8.0614 1.9390 H 0 0 0 0 0 0 -0.7659 -8.0597 4.3434 H 0 0 0 0 0 0 -1.6934 -8.1997 6.4591 H 0 0 0 0 0 0 -2.4058 -9.5761 8.3714 H 0 0 0 0 0 0 -2.8655 -11.7862 9.3613 H 0 0 0 0 0 0 -2.9355 -14.2574 9.1496 H 0 0 0 0 0 0 -2.2859 -15.3467 7.0082 H 0 0 0 0 0 0 -1.5670 -13.9660 5.0759 H 0 0 0 0 0 0 -1.1084 -11.7915 4.1075 H 0 0 0 0 0 0 -1.2596 -4.4598 -2.1992 H 0 0 0 0 0 0 -3.4031 -4.2586 -3.3934 H 0 0 0 0 0 0 -5.1374 -2.6665 -2.5934 H 0 0 0 0 0 0 -4.7400 -1.2931 -0.6035 H 0 0 0 0 0 0 -2.9440 0.1911 2.1869 H 0 0 0 0 0 0 -3.5012 0.4089 0.5323 H 0 0 0 0 0 0 -4.3146 -0.7503 1.6123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 8 1 0 0 0 6 13 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 30 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 1 0 0 0 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250444 > 8_R_6_32_10_9 > 10_R_11_30_8_7 > 17.7726 > 0.00010163 > 1 > 8_R_6_32_10_9 > 10_R_11_30_8_7 $$$$ ZINC01250445 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.2869 5.0412 -5.4133 C 0 0 0 0 0 0 3.2999 4.9289 -4.2486 C 0 0 0 0 0 0 3.8245 4.0369 -3.2810 O 0 0 0 0 0 0 3.1115 3.7759 -2.1717 C 0 0 0 0 0 0 2.0078 4.2632 -1.9142 O 0 0 0 0 0 0 3.8153 2.7865 -1.2235 C 0 0 1 0 0 0 4.8811 3.0120 -1.2690 H 0 0 0 0 0 0 3.3138 2.9235 0.2460 C 0 0 1 0 0 0 3.0024 3.9542 0.4251 H 0 0 0 0 0 0 2.0553 2.0908 0.4796 C 0 0 0 0 0 0 1.7907 1.0093 -0.2924 C 0 0 0 0 0 0 2.6597 0.5773 -1.3077 N 0 0 0 0 0 0 3.5734 1.3593 -1.7252 C 0 0 0 0 0 0 4.4632 0.9104 -2.6653 O 0 0 0 0 0 0 0.3334 0.0202 -0.0790 S 0 0 0 0 0 0 0.4118 -1.2457 -1.3922 C 0 0 0 0 0 0 -0.7748 -2.2111 -1.4344 C 0 0 0 0 0 0 -0.6741 -3.2364 -2.1039 O 0 0 0 0 0 0 -1.8656 -1.8658 -0.7261 N 0 0 0 0 0 0 -3.1056 -2.5432 -0.5651 C 0 0 0 0 0 0 -3.5468 -3.5930 -1.4068 C 0 0 0 0 0 0 -4.7973 -4.2029 -1.1894 C 0 0 0 0 0 0 -5.6252 -3.7696 -0.1354 C 0 0 0 0 0 0 -6.8779 -4.3786 0.0848 C 0 0 0 0 0 0 -7.7012 -3.9381 1.1395 C 0 0 0 0 0 0 -7.2750 -2.8882 1.9760 C 0 0 0 0 0 0 -6.0246 -2.2767 1.7599 C 0 0 0 0 0 0 -5.1960 -2.7143 0.7054 C 0 0 0 0 0 0 -3.9432 -2.1066 0.4842 C 0 0 0 0 0 0 1.1437 2.5467 1.4804 C 0 0 0 0 0 0 0.4121 2.9030 2.3049 N 0 0 0 0 0 0 4.4515 2.6637 1.2370 C 0 0 0 0 0 0 4.5806 1.4105 1.8804 C 0 0 0 0 0 0 5.6295 1.1784 2.7874 C 0 0 0 0 0 0 6.5622 2.1950 3.0540 C 0 0 0 0 0 0 6.4508 3.4403 2.4088 C 0 0 0 0 0 0 5.3985 3.6863 1.4912 C 0 0 0 0 0 0 5.2449 4.8762 0.8101 O 0 0 0 0 0 0 6.1546 5.9327 1.0793 C 0 0 0 0 0 0 5.2514 5.4195 -5.0741 H 0 0 0 0 0 0 4.4519 4.0705 -5.8813 H 0 0 0 0 0 0 3.9098 5.7215 -6.1768 H 0 0 0 0 0 0 2.3358 4.5637 -4.6059 H 0 0 0 0 0 0 3.1341 5.9087 -3.7982 H 0 0 0 0 0 0 4.1918 0.0204 -2.8285 H 0 0 0 0 0 0 0.4799 -0.7507 -2.3609 H 0 0 0 0 0 0 1.3238 -1.8296 -1.2651 H 0 0 0 0 0 0 -1.7551 -1.0180 -0.1900 H 0 0 0 0 0 0 -2.9485 -3.9468 -2.2325 H 0 0 0 0 0 0 -5.1161 -5.0039 -1.8398 H 0 0 0 0 0 0 -7.2120 -5.1842 -0.5526 H 0 0 0 0 0 0 -8.6604 -4.4064 1.3064 H 0 0 0 0 0 0 -7.9076 -2.5514 2.7846 H 0 0 0 0 0 0 -5.7065 -1.4725 2.4072 H 0 0 0 0 0 0 -3.6257 -1.3024 1.1317 H 0 0 0 0 0 0 3.8833 0.6090 1.6848 H 0 0 0 0 0 0 5.7191 0.2194 3.2776 H 0 0 0 0 0 0 7.3685 2.0183 3.7511 H 0 0 0 0 0 0 7.1922 4.1909 2.6347 H 0 0 0 0 0 0 6.1212 6.2307 2.1282 H 0 0 0 0 0 0 7.1757 5.6573 0.8123 H 0 0 0 0 0 0 5.8817 6.8023 0.4816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 30 1 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 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250445 > 6_S_4_13_8_7 > 8_R_10_32_6_9 > 21.1932 > 8.27893e-05 > 1 > 6_S_4_13_8_7 > 8_R_10_32_6_9 $$$$ ZINC01250445 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.1418 3.0237 -5.4265 C 0 0 0 0 0 0 6.7124 3.7942 -4.1755 C 0 0 0 0 0 0 5.4944 3.2532 -3.6953 O 0 0 0 0 0 0 4.9183 3.7765 -2.5979 C 0 0 0 0 0 0 5.4063 4.7221 -1.9756 O 0 0 0 0 0 0 3.6413 3.1056 -2.2001 C 0 0 0 0 0 0 1.1920 4.1153 -1.1163 H 0 0 0 0 0 0 3.1629 3.3711 -0.7707 C 0 0 1 0 0 0 3.3639 4.4218 -0.5611 H 0 0 0 0 0 0 1.6224 3.2143 -0.6798 C 0 0 1 0 0 0 1.0980 2.0648 -1.5441 C 0 0 0 0 0 0 1.6917 1.6997 -2.6139 N 0 0 0 0 0 0 2.8821 2.3143 -3.0071 C 0 0 0 0 0 0 3.1310 1.9885 -4.2801 O 0 0 0 0 0 0 -0.4264 1.2455 -1.0377 S 0 0 0 0 0 0 -0.6276 -0.0671 -2.2855 C 0 0 0 0 0 0 -1.8345 -0.9769 -2.0581 C 0 0 0 0 0 0 -2.3412 -1.5359 -3.0273 O 0 0 0 0 0 0 -2.2614 -1.1106 -0.7888 N 0 0 0 0 0 0 -3.3415 -1.8737 -0.2662 C 0 0 0 0 0 0 -3.9660 -2.9361 -0.9636 C 0 0 0 0 0 0 -5.0203 -3.6559 -0.3693 C 0 0 0 0 0 0 -5.4594 -3.3304 0.9289 C 0 0 0 0 0 0 -6.5150 -4.0495 1.5264 C 0 0 0 0 0 0 -6.9469 -3.7197 2.8260 C 0 0 0 0 0 0 -6.3250 -2.6713 3.5314 C 0 0 0 0 0 0 -5.2699 -1.9501 2.9387 C 0 0 0 0 0 0 -4.8339 -2.2760 1.6373 C 0 0 0 0 0 0 -3.7787 -1.5578 1.0385 C 0 0 0 0 0 0 1.0811 3.1876 0.6931 C 0 0 0 0 0 0 0.6461 3.1687 1.7681 N 0 0 0 0 0 0 3.8933 2.5381 0.2910 C 0 0 0 0 0 0 4.2729 1.2036 0.0149 C 0 0 0 0 0 0 4.9322 0.4312 0.9871 C 0 0 0 0 0 0 5.2147 0.9854 2.2470 C 0 0 0 0 0 0 4.8333 2.3086 2.5356 C 0 0 0 0 0 0 4.1652 3.0958 1.5648 C 0 0 0 0 0 0 3.7528 4.3907 1.7962 O 0 0 0 0 0 0 3.7218 4.8543 3.1380 C 0 0 0 0 0 0 7.2901 1.9671 -5.2028 H 0 0 0 0 0 0 6.3867 3.0986 -6.2093 H 0 0 0 0 0 0 8.0774 3.4177 -5.8231 H 0 0 0 0 0 0 6.5815 4.8516 -4.4102 H 0 0 0 0 0 0 7.4805 3.7205 -3.4042 H 0 0 0 0 0 0 2.4394 1.4075 -4.5571 H 0 0 0 0 0 0 -0.7167 0.3926 -3.2705 H 0 0 0 0 0 0 0.2682 -0.6882 -2.3029 H 0 0 0 0 0 0 -1.7749 -0.5309 -0.1217 H 0 0 0 0 0 0 -3.6515 -3.2251 -1.9549 H 0 0 0 0 0 0 -5.4869 -4.4611 -0.9173 H 0 0 0 0 0 0 -6.9971 -4.8551 0.9921 H 0 0 0 0 0 0 -7.7562 -4.2719 3.2816 H 0 0 0 0 0 0 -6.6574 -2.4193 4.5280 H 0 0 0 0 0 0 -4.7998 -1.1474 3.4878 H 0 0 0 0 0 0 -3.3091 -0.7552 1.5883 H 0 0 0 0 0 0 4.0633 0.7554 -0.9455 H 0 0 0 0 0 0 5.2224 -0.5860 0.7660 H 0 0 0 0 0 0 5.7232 0.3954 2.9956 H 0 0 0 0 0 0 5.0665 2.6994 3.5138 H 0 0 0 0 0 0 3.1448 4.1857 3.7789 H 0 0 0 0 0 0 4.7279 4.9680 3.5430 H 0 0 0 0 0 0 3.2426 5.8326 3.1683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 8 1 0 0 0 6 13 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 30 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 1 0 0 0 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250445 > 8_S_6_32_10_9 > 10_R_11_30_8_7 > 20.244 > 9.47903e-05 > 1 > 8_S_6_32_10_9 > 10_R_11_30_8_7 $$$$ ZINC01250446 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.6913 3.2324 6.1653 C 0 0 0 0 0 0 -1.5522 2.1734 5.0689 C 0 0 0 0 0 0 -1.5932 2.8086 3.8028 O 0 0 0 0 0 0 -1.4705 2.0649 2.6899 C 0 0 0 0 0 0 -1.3419 0.8389 2.6765 O 0 0 0 0 0 0 -1.5332 2.9059 1.3958 C 0 0 2 0 0 0 -2.2884 3.6822 1.5190 H 0 0 0 0 0 0 -1.8087 2.1041 0.0822 C 0 0 1 0 0 0 -1.7837 2.8720 -0.6936 H 0 0 0 0 0 0 -0.5859 1.2487 -0.2605 C 0 0 0 0 0 0 0.6441 1.7579 0.0041 C 0 0 0 0 0 0 0.8177 3.0306 0.5874 N 0 0 0 0 0 0 -0.1594 3.5641 1.2112 C 0 0 0 0 0 0 -0.0340 4.8272 1.7262 O 0 0 0 0 0 0 2.1425 0.8756 -0.3471 S 0 0 0 0 0 0 3.4870 1.9383 0.2825 C 0 0 0 0 0 0 4.8980 1.3632 0.1365 C 0 0 0 0 0 0 5.8469 2.0317 0.5394 O 0 0 0 0 0 0 5.0055 0.1427 -0.4202 N 0 0 0 0 0 0 6.1566 -0.6503 -0.6827 C 0 0 0 0 0 0 7.4835 -0.1570 -0.6434 C 0 0 0 0 0 0 8.5687 -1.0074 -0.9300 C 0 0 0 0 0 0 8.3445 -2.3571 -1.2646 C 0 0 0 0 0 0 9.4293 -3.2110 -1.5519 C 0 0 0 0 0 0 9.1969 -4.5591 -1.8879 C 0 0 0 0 0 0 7.8802 -5.0567 -1.9379 C 0 0 0 0 0 0 6.7933 -4.2075 -1.6518 C 0 0 0 0 0 0 7.0207 -2.8568 -1.3144 C 0 0 0 0 0 0 5.9372 -2.0019 -1.0267 C 0 0 0 0 0 0 -0.7578 -0.0640 -0.8037 C 0 0 0 0 0 0 -0.8518 -1.1280 -1.2566 N 0 0 0 0 0 0 -3.2025 1.4913 -0.1539 C 0 0 0 0 0 0 -4.1227 1.2737 0.9003 C 0 0 0 0 0 0 -5.3880 0.7137 0.6503 C 0 0 0 0 0 0 -5.7577 0.3710 -0.6600 C 0 0 0 0 0 0 -4.8624 0.5938 -1.7203 C 0 0 0 0 0 0 -3.5839 1.1552 -1.4797 C 0 0 0 0 0 0 -2.6780 1.4084 -2.4886 O 0 0 0 0 0 0 -2.8642 0.7509 -3.7343 C 0 0 0 0 0 0 -1.6618 2.7732 7.1534 H 0 0 0 0 0 0 -0.8822 3.9611 6.1106 H 0 0 0 0 0 0 -2.6353 3.7699 6.0738 H 0 0 0 0 0 0 -2.3597 1.4435 5.1440 H 0 0 0 0 0 0 -0.6103 1.6345 5.1832 H 0 0 0 0 0 0 0.8509 5.0761 1.5066 H 0 0 0 0 0 0 3.4538 2.8965 -0.2362 H 0 0 0 0 0 0 3.3127 2.1395 1.3397 H 0 0 0 0 0 0 4.1186 -0.2795 -0.6529 H 0 0 0 0 0 0 7.6994 0.8725 -0.4025 H 0 0 0 0 0 0 9.5738 -0.6141 -0.8929 H 0 0 0 0 0 0 10.4421 -2.8368 -1.5160 H 0 0 0 0 0 0 10.0296 -5.2114 -2.1075 H 0 0 0 0 0 0 7.7033 -6.0909 -2.1958 H 0 0 0 0 0 0 5.7871 -4.5987 -1.6926 H 0 0 0 0 0 0 4.9313 -2.3937 -1.0678 H 0 0 0 0 0 0 -3.8916 1.5237 1.9214 H 0 0 0 0 0 0 -6.0762 0.5466 1.4666 H 0 0 0 0 0 0 -6.7295 -0.0592 -0.8538 H 0 0 0 0 0 0 -5.1842 0.3299 -2.7157 H 0 0 0 0 0 0 -2.9856 -0.3258 -3.6049 H 0 0 0 0 0 0 -3.7247 1.1515 -4.2712 H 0 0 0 0 0 0 -1.9847 0.9090 -4.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 30 1 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 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250446 > 6_R_4_13_8_7 > 8_R_10_32_6_9 > 26.5941 > 8.97961e-05 > 1 > 6_R_4_13_8_7 > 8_R_10_32_6_9 $$$$ ZINC01250446 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.3234 3.9764 3.5620 C 0 0 0 0 0 0 1.8164 3.7858 3.3730 C 0 0 0 0 0 0 1.5709 3.3256 2.0560 O 0 0 0 0 0 0 0.3121 3.0364 1.6761 C 0 0 0 0 0 0 -0.6584 3.1420 2.4279 O 0 0 0 0 0 0 0.2101 2.5444 0.2697 C 0 0 0 0 0 0 -1.8884 0.8014 -1.8419 H 0 0 0 0 0 0 -0.9992 1.6590 -0.0465 C 0 0 1 0 0 0 -1.8591 2.0902 0.4693 H 0 0 0 0 0 0 -1.3229 1.6896 -1.5613 C 0 0 2 0 0 0 -0.0686 1.7691 -2.4216 C 0 0 0 0 0 0 1.0069 2.3359 -2.0243 N 0 0 0 0 0 0 1.0966 2.8307 -0.7223 C 0 0 0 0 0 0 2.1841 3.6043 -0.6267 O 0 0 0 0 0 0 -0.1522 0.9655 -4.0339 S 0 0 0 0 0 0 1.5855 0.8374 -4.5742 C 0 0 0 0 0 0 2.3804 -0.2355 -3.8238 C 0 0 0 0 0 0 2.6665 -1.2848 -4.3945 O 0 0 0 0 0 0 2.7390 0.0761 -2.5677 N 0 0 0 0 0 0 3.3751 -0.6970 -1.5622 C 0 0 0 0 0 0 3.6176 -2.0877 -1.6625 C 0 0 0 0 0 0 4.2001 -2.7851 -0.5862 C 0 0 0 0 0 0 4.5378 -2.1064 0.6016 C 0 0 0 0 0 0 5.1040 -2.8043 1.6880 C 0 0 0 0 0 0 5.4288 -2.1186 2.8751 C 0 0 0 0 0 0 5.1896 -0.7344 2.9796 C 0 0 0 0 0 0 4.6266 -0.0322 1.8962 C 0 0 0 0 0 0 4.3009 -0.7146 0.7060 C 0 0 0 0 0 0 3.7309 -0.0184 -0.3773 C 0 0 0 0 0 0 -2.2063 2.8154 -1.9027 C 0 0 0 0 0 0 -2.9015 3.7015 -2.1712 N 0 0 0 0 0 0 -0.8928 0.2092 0.4425 C 0 0 0 0 0 0 0.3605 -0.3659 0.7571 C 0 0 0 0 0 0 0.4513 -1.7023 1.1817 C 0 0 0 0 0 0 -0.7143 -2.4779 1.2988 C 0 0 0 0 0 0 -1.9674 -1.9176 0.9877 C 0 0 0 0 0 0 -2.0688 -0.5716 0.5539 C 0 0 0 0 0 0 -3.2609 0.0303 0.2089 O 0 0 0 0 0 0 -4.4667 -0.6910 0.4161 C 0 0 0 0 0 0 3.5448 4.3404 4.5652 H 0 0 0 0 0 0 3.8575 3.0369 3.4211 H 0 0 0 0 0 0 3.7182 4.6994 2.8480 H 0 0 0 0 0 0 1.2914 4.7277 3.5387 H 0 0 0 0 0 0 1.4350 3.0642 4.0972 H 0 0 0 0 0 0 2.5078 3.7493 -1.5024 H 0 0 0 0 0 0 1.5884 0.5853 -5.6349 H 0 0 0 0 0 0 2.0805 1.8047 -4.4878 H 0 0 0 0 0 0 2.4324 0.9959 -2.2719 H 0 0 0 0 0 0 3.3522 -2.6468 -2.5469 H 0 0 0 0 0 0 4.3750 -3.8471 -0.6767 H 0 0 0 0 0 0 5.2896 -3.8662 1.6170 H 0 0 0 0 0 0 5.8618 -2.6560 3.7065 H 0 0 0 0 0 0 5.4386 -0.2108 3.8912 H 0 0 0 0 0 0 4.4446 1.0292 1.9839 H 0 0 0 0 0 0 3.5474 1.0423 -0.2837 H 0 0 0 0 0 0 1.2717 0.2050 0.6789 H 0 0 0 0 0 0 1.4170 -2.1295 1.4157 H 0 0 0 0 0 0 -0.6473 -3.5055 1.6252 H 0 0 0 0 0 0 -2.8375 -2.5482 1.0844 H 0 0 0 0 0 0 -4.5112 -1.5814 -0.2122 H 0 0 0 0 0 0 -4.5859 -0.9781 1.4618 H 0 0 0 0 0 0 -5.3135 -0.0584 0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 8 1 0 0 0 6 13 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 30 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 1 0 0 0 14 45 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 29 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 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 29 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC01250446 > 8_S_6_32_10_9 > 10_S_11_30_8_7 > 11.3952 > 8.52234e-05 > 1 > 8_S_6_32_10_9 > 10_S_11_30_8_7 $$$$ ZINC01250667 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.0404 4.3246 -4.5124 C 0 0 0 0 0 0 5.1061 3.4702 -4.1782 C 0 0 0 0 0 0 5.7341 3.5958 -2.9250 C 0 0 0 0 0 0 5.3032 4.5675 -1.9995 C 0 0 0 0 0 0 4.2230 5.4266 -2.3276 C 0 0 0 0 0 0 3.6057 5.2966 -3.5920 C 0 0 0 0 0 0 3.7097 6.4987 -1.3669 C 0 0 0 0 0 0 2.3461 6.2239 -0.9339 N 0 0 0 0 0 0 1.9728 5.3656 0.0920 C 0 0 0 0 0 0 2.6815 4.5396 0.9856 C 0 0 0 0 0 0 1.9700 3.7571 1.9171 C 0 0 0 0 0 0 0.5603 3.8029 1.9481 C 0 0 0 0 0 0 -0.1441 4.6369 1.0533 C 0 0 0 0 0 0 0.5521 5.4345 0.1182 C 0 0 0 0 0 0 0.0674 6.3027 -0.8364 N 0 0 0 0 0 0 1.1907 6.7628 -1.3940 C 0 0 0 0 0 0 1.1444 7.9286 -2.7144 S 0 0 0 0 0 0 -0.1039 9.0567 -2.0222 C 0 0 0 0 0 0 0.2550 10.5224 -2.2248 C 0 0 0 0 0 0 -0.4075 11.2262 -2.9910 O 0 0 0 0 0 0 1.2888 10.9672 -1.5028 N 0 0 0 0 0 0 1.8582 12.1924 -1.5872 N 0 0 0 0 0 0 2.6475 12.4028 -0.5985 C 0 0 0 0 0 0 3.7783 13.3243 -0.6193 C 0 0 0 0 0 0 3.7435 14.5255 -1.3596 C 0 0 0 0 0 0 4.8548 15.3915 -1.3523 C 0 0 0 0 0 0 6.0035 15.0552 -0.6094 C 0 0 0 0 0 0 6.0468 13.8477 0.1154 C 0 0 0 0 0 0 4.9461 12.9679 0.1035 C 0 0 0 0 0 0 5.0379 11.7864 0.8078 O 0 0 0 0 0 0 5.2245 10.6060 0.0100 C 0 0 0 0 0 0 4.2607 9.4719 0.4106 C 0 0 0 0 0 0 3.1220 9.4396 -0.1194 O 0 0 0 0 0 0 6.1337 4.6616 -0.4872 Cl 0 0 0 0 0 0 3.5546 4.2395 -5.4736 H 0 0 0 0 0 0 5.4439 2.7233 -4.8810 H 0 0 0 0 0 0 6.5557 2.9450 -2.6664 H 0 0 0 0 0 0 2.7903 5.9504 -3.8621 H 0 0 0 0 0 0 3.7534 7.4734 -1.8523 H 0 0 0 0 0 0 4.3340 6.5924 -0.4795 H 0 0 0 0 0 0 3.7608 4.5361 0.9650 H 0 0 0 0 0 0 2.5104 3.1326 2.6153 H 0 0 0 0 0 0 0.0190 3.2062 2.6683 H 0 0 0 0 0 0 -1.2205 4.6867 1.0761 H 0 0 0 0 0 0 -1.0731 8.8388 -2.4690 H 0 0 0 0 0 0 -0.2055 8.8979 -0.9483 H 0 0 0 0 0 0 1.8209 10.3021 -0.9160 H 0 0 0 0 0 0 2.5432 11.8061 0.3106 H 0 0 0 0 0 0 2.8600 14.7798 -1.9277 H 0 0 0 0 0 0 4.8228 16.3121 -1.9162 H 0 0 0 0 0 0 6.8558 15.7184 -0.5999 H 0 0 0 0 0 0 6.9300 13.5816 0.6770 H 0 0 0 0 0 0 5.1044 10.8008 -1.0572 H 0 0 0 0 0 0 6.2492 10.2593 0.1440 H 0 0 0 0 0 0 4.6858 8.6119 1.2091 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 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 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 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 16 17 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 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 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 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC01250667 > 4.20465 > 6.07343e-05 > 1 $$$$ ZINC01251497 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.6411 10.1964 -4.2248 C 0 0 0 0 0 0 -8.5016 10.9976 -3.5930 C 0 0 0 0 0 0 -8.3718 10.5960 -2.2369 O 0 0 0 0 0 0 -7.3993 11.1942 -1.4667 C 0 0 0 0 0 0 -7.3044 10.7735 -0.1253 C 0 0 0 0 0 0 -6.3428 11.3286 0.7397 C 0 0 0 0 0 0 -5.4571 12.3178 0.2653 C 0 0 0 0 0 0 -5.5420 12.7466 -1.0753 C 0 0 0 0 0 0 -6.5067 12.1897 -1.9370 C 0 0 0 0 0 0 -4.4985 12.8884 1.1312 N 0 0 0 0 0 0 -4.4331 14.1672 1.5512 C 0 0 0 0 0 0 -3.3493 14.3478 2.3188 N 0 0 0 0 0 0 -2.7011 13.1225 2.3930 N 0 0 0 0 0 0 -3.4256 12.2772 1.6567 C 0 0 0 0 0 0 -3.0347 10.5787 1.3734 S 0 0 0 0 0 0 -1.5091 10.4618 2.3736 C 0 0 0 0 0 0 -0.8479 9.0832 2.3783 C 0 0 0 0 0 0 0.1460 8.8915 3.0761 O 0 0 0 0 0 0 -1.3976 8.1364 1.6024 N 0 0 0 0 0 0 -0.9352 6.8683 1.4919 N 0 0 0 0 0 0 -1.5756 6.0760 0.7085 C 0 0 0 0 0 0 -1.1695 4.6767 0.5066 C 0 0 0 0 0 0 -0.0481 4.1261 1.1669 C 0 0 0 0 0 0 0.3126 2.7830 0.9509 C 0 0 0 0 0 0 -0.4415 1.9788 0.0753 C 0 0 0 0 0 0 -1.5688 2.5151 -0.5947 C 0 0 0 0 0 0 -1.9186 3.8616 -0.3691 C 0 0 0 0 0 0 -2.3636 1.8044 -1.4672 O 0 0 0 0 0 0 -2.0374 0.4445 -1.7145 C 0 0 0 0 0 0 -5.3681 15.2475 1.2326 C 0 0 0 0 0 0 -6.7658 15.0389 1.2568 C 0 0 0 0 0 0 -7.6482 16.0885 0.9337 C 0 0 0 0 0 0 -7.1399 17.3556 0.5892 C 0 0 0 0 0 0 -5.7490 17.5737 0.5712 C 0 0 0 0 0 0 -4.8672 16.5231 0.8931 C 0 0 0 0 0 0 -10.5810 10.3775 -3.7028 H 0 0 0 0 0 0 -9.7795 10.4710 -5.2705 H 0 0 0 0 0 0 -9.4355 9.1266 -4.1828 H 0 0 0 0 0 0 -8.7247 12.0638 -3.6553 H 0 0 0 0 0 0 -7.5749 10.8082 -4.1371 H 0 0 0 0 0 0 -7.9807 10.0151 0.2417 H 0 0 0 0 0 0 -6.2892 10.9916 1.7650 H 0 0 0 0 0 0 -4.8710 13.5076 -1.4477 H 0 0 0 0 0 0 -6.5415 12.5453 -2.9552 H 0 0 0 0 0 0 -1.7343 10.7336 3.4054 H 0 0 0 0 0 0 -0.7804 11.1845 2.0051 H 0 0 0 0 0 0 -2.2168 8.3755 1.0617 H 0 0 0 0 0 0 -2.4526 6.4326 0.1653 H 0 0 0 0 0 0 0.5415 4.7309 1.8427 H 0 0 0 0 0 0 1.1714 2.3698 1.4597 H 0 0 0 0 0 0 -0.1336 0.9539 -0.0644 H 0 0 0 0 0 0 -2.7791 4.2652 -0.8826 H 0 0 0 0 0 0 -2.7547 0.0250 -2.4198 H 0 0 0 0 0 0 -1.0450 0.3465 -2.1566 H 0 0 0 0 0 0 -2.0875 -0.1500 -0.8012 H 0 0 0 0 0 0 -7.1685 14.0745 1.5290 H 0 0 0 0 0 0 -8.7158 15.9223 0.9542 H 0 0 0 0 0 0 -7.8166 18.1619 0.3445 H 0 0 0 0 0 0 -5.3571 18.5473 0.3139 H 0 0 0 0 0 0 -3.7998 16.6949 0.8823 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01251497 > 26.9165 > 7.19299e-05 > 1 $$$$ ZINC01265989 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.5272 6.4738 -5.2225 C 0 0 0 0 0 0 1.0900 6.2294 -3.8947 O 0 0 0 0 0 0 0.8104 7.3105 -3.0842 C 0 0 0 0 0 0 0.9854 8.6578 -3.4856 C 0 0 0 0 0 0 0.6808 9.7121 -2.6066 C 0 0 0 0 0 0 0.1915 9.4393 -1.3136 C 0 0 0 0 0 0 0.0193 8.1000 -0.9078 C 0 0 0 0 0 0 0.3257 7.0301 -1.7861 C 0 0 0 0 0 0 0.1815 5.6998 -1.4515 O 0 0 0 0 0 0 -0.3735 5.3642 -0.1869 C 0 0 0 0 0 0 -0.5103 3.8640 0.0085 C 0 0 0 0 0 0 -0.4340 2.9796 -1.0897 C 0 0 0 0 0 0 -0.5763 1.5917 -0.8947 C 0 0 0 0 0 0 -0.8000 1.0807 0.3984 C 0 0 0 0 0 0 -0.8829 1.9587 1.4963 C 0 0 0 0 0 0 -0.7404 3.3467 1.3010 C 0 0 0 0 0 0 -0.1361 10.5790 -0.3564 C 0 0 1 0 0 0 -0.6380 10.1467 0.5104 H 0 0 0 0 0 0 1.1414 11.2772 0.1700 C 0 0 0 0 0 0 0.8284 12.6475 0.7472 C 0 0 0 0 0 0 -0.1817 13.3559 0.4491 N 0 0 0 0 0 0 -1.1250 12.8756 -0.4728 C 0 0 0 0 0 0 -1.1496 11.5883 -0.8944 C 0 0 0 0 0 0 -2.1197 11.1385 -1.8451 C 0 0 0 0 0 0 -2.9240 10.7998 -2.6067 N 0 0 0 0 0 0 -2.2902 14.0861 -1.0469 S 0 0 0 0 0 0 -1.8447 15.6360 -0.1901 C 0 0 0 0 0 0 -2.7209 16.8440 -0.5306 C 0 0 0 0 0 0 -2.3801 17.9504 -0.1196 O 0 0 0 0 0 0 -3.8205 16.6136 -1.2717 N 0 0 0 0 0 0 -4.8096 17.5187 -1.7433 C 0 0 0 0 0 0 -5.6640 17.0591 -2.7693 C 0 0 0 0 0 0 -6.6787 17.8909 -3.2814 C 0 0 0 0 0 0 -6.8532 19.1882 -2.7669 C 0 0 0 0 0 0 -6.0149 19.6524 -1.7376 C 0 0 0 0 0 0 -4.9991 18.8231 -1.2233 C 0 0 0 0 0 0 -8.3088 20.3786 -3.5011 Br 0 0 0 0 0 0 1.7465 13.1081 1.6488 O 0 0 0 0 0 0 0.7848 7.0367 -5.7899 H 0 0 0 0 0 0 2.4779 7.0083 -5.2369 H 0 0 0 0 0 0 1.6775 5.5217 -5.7311 H 0 0 0 0 0 0 1.3541 8.9096 -4.4675 H 0 0 0 0 0 0 0.8251 10.7314 -2.9355 H 0 0 0 0 0 0 -0.3493 7.9078 0.0874 H 0 0 0 0 0 0 -1.3647 5.8082 -0.0830 H 0 0 0 0 0 0 0.2616 5.7561 0.6091 H 0 0 0 0 0 0 -0.2644 3.3635 -2.0861 H 0 0 0 0 0 0 -0.5139 0.9207 -1.7391 H 0 0 0 0 0 0 -0.9091 0.0161 0.5470 H 0 0 0 0 0 0 -1.0566 1.5672 2.4882 H 0 0 0 0 0 0 -0.8075 4.0148 2.1471 H 0 0 0 0 0 0 1.6449 10.6536 0.9099 H 0 0 0 0 0 0 1.8500 11.4279 -0.6450 H 0 0 0 0 0 0 -1.8939 15.4745 0.8869 H 0 0 0 0 0 0 -0.8113 15.8876 -0.4297 H 0 0 0 0 0 0 -3.9191 15.6549 -1.5720 H 0 0 0 0 0 0 -5.5471 16.0661 -3.1789 H 0 0 0 0 0 0 -7.3264 17.5368 -4.0697 H 0 0 0 0 0 0 -6.1539 20.6469 -1.3403 H 0 0 0 0 0 0 -4.3843 19.2111 -0.4254 H 0 0 0 0 0 0 1.4154 13.9569 1.8992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 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 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01265989 > 17_R_23_6_19_18 > 15.6589 > 0.000149644 > 1 > 17_R_23_6_19_18 $$$$ ZINC01265990 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.4204 2.8018 -6.9147 C 0 0 0 0 0 0 2.3840 3.6238 -5.7586 O 0 0 0 0 0 0 2.2728 3.0190 -4.5234 C 0 0 0 0 0 0 2.2239 1.6153 -4.3391 C 0 0 0 0 0 0 2.1125 1.0661 -3.0496 C 0 0 0 0 0 0 2.0486 1.9087 -1.9219 C 0 0 0 0 0 0 2.0971 3.3066 -2.0999 C 0 0 0 0 0 0 2.2076 3.8699 -3.3963 C 0 0 0 0 0 0 2.2585 5.2267 -3.6397 O 0 0 0 0 0 0 2.1565 6.1269 -2.5446 C 0 0 0 0 0 0 2.2185 7.5815 -2.9785 C 0 0 0 0 0 0 2.6757 7.9359 -4.2667 C 0 0 0 0 0 0 2.7399 9.2902 -4.6494 C 0 0 0 0 0 0 2.3512 10.2975 -3.7454 C 0 0 0 0 0 0 1.8995 9.9499 -2.4577 C 0 0 0 0 0 0 1.8353 8.5954 -2.0752 C 0 0 0 0 0 0 1.9327 1.3146 -0.5231 C 0 0 2 0 0 0 1.7771 2.1450 0.1669 H 0 0 0 0 0 0 3.2444 0.6053 -0.0942 C 0 0 0 0 0 0 3.1452 -0.9101 -0.1670 C 0 0 0 0 0 0 2.0695 -1.5809 -0.2186 N 0 0 0 0 0 0 0.8310 -0.9231 -0.2244 C 0 0 0 0 0 0 0.7103 0.4171 -0.3733 C 0 0 0 0 0 0 -0.5633 1.0635 -0.3376 C 0 0 0 0 0 0 -1.5851 1.6052 -0.2778 N 0 0 0 0 0 0 -0.5784 -1.9854 -0.0325 S 0 0 0 0 0 0 0.1002 -3.6759 0.0964 C 0 0 0 0 0 0 -0.9408 -4.7853 0.2643 C 0 0 0 0 0 0 -0.5515 -5.9203 0.5275 O 0 0 0 0 0 0 -2.2330 -4.4404 0.1141 N 0 0 0 0 0 0 -3.4072 -5.2353 0.2120 C 0 0 0 0 0 0 -4.6366 -4.5524 0.3384 C 0 0 0 0 0 0 -5.8465 -5.2681 0.4270 C 0 0 0 0 0 0 -5.8388 -6.6738 0.3829 C 0 0 0 0 0 0 -4.6210 -7.3639 0.2464 C 0 0 0 0 0 0 -3.4093 -6.6512 0.1575 C 0 0 0 0 0 0 -7.5737 -7.6979 0.5088 Br 0 0 0 0 0 0 4.3502 -1.5550 -0.1633 O 0 0 0 0 0 0 3.2889 2.1419 -6.9075 H 0 0 0 0 0 0 1.5116 2.2060 -7.0095 H 0 0 0 0 0 0 2.4940 3.4325 -7.8005 H 0 0 0 0 0 0 2.2719 0.9351 -5.1749 H 0 0 0 0 0 0 2.0798 -0.0080 -2.9340 H 0 0 0 0 0 0 2.0480 3.9382 -1.2270 H 0 0 0 0 0 0 1.2131 5.9646 -2.0205 H 0 0 0 0 0 0 2.9722 5.9538 -1.8411 H 0 0 0 0 0 0 2.9766 7.1693 -4.9670 H 0 0 0 0 0 0 3.0873 9.5541 -5.6378 H 0 0 0 0 0 0 2.4000 11.3359 -4.0399 H 0 0 0 0 0 0 1.6019 10.7223 -1.7634 H 0 0 0 0 0 0 1.4888 8.3355 -1.0856 H 0 0 0 0 0 0 3.4582 0.8566 0.9451 H 0 0 0 0 0 0 4.0986 0.9614 -0.6723 H 0 0 0 0 0 0 0.6859 -3.8936 -0.7969 H 0 0 0 0 0 0 0.7828 -3.7186 0.9455 H 0 0 0 0 0 0 -2.3785 -3.4540 -0.0433 H 0 0 0 0 0 0 -4.6652 -3.4729 0.3746 H 0 0 0 0 0 0 -6.7839 -4.7416 0.5288 H 0 0 0 0 0 0 -4.6177 -8.4430 0.2073 H 0 0 0 0 0 0 -2.4969 -7.2163 0.0413 H 0 0 0 0 0 0 4.1201 -2.4701 -0.2098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 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 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01265990 > 17_S_23_6_19_18 > 16.7778 > 8.29382e-05 > 1 > 17_S_23_6_19_18 $$$$ ZINC01277932 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -9.3645 1.5527 -2.2658 C 0 0 0 0 0 0 -8.1884 2.0358 -2.8975 O 0 0 0 0 0 0 -7.0552 2.1887 -2.1294 C 0 0 0 0 0 0 -5.9033 2.6721 -2.7816 C 0 0 0 0 0 0 -4.7002 2.8620 -2.0746 C 0 0 0 0 0 0 -4.6368 2.5772 -0.6965 C 0 0 0 0 0 0 -5.7792 2.0825 -0.0380 C 0 0 0 0 0 0 -6.9825 1.8907 -0.7454 C 0 0 0 0 0 0 -3.3980 2.7916 0.0469 C 0 0 0 0 0 0 -2.8007 3.9755 0.5550 C 0 0 0 0 0 0 -1.6423 3.6150 1.1725 C 0 0 0 0 0 0 -1.5615 2.2381 1.0375 N 0 0 0 0 0 0 -2.6375 1.7493 0.3540 N 0 0 0 0 0 0 -0.5420 1.3645 1.5090 C 0 0 0 0 0 0 0.5136 1.8554 2.3138 C 0 0 0 0 0 0 1.5230 0.9892 2.7781 C 0 0 0 0 0 0 1.4901 -0.3777 2.4448 C 0 0 0 0 0 0 0.4452 -0.8782 1.6461 C 0 0 0 0 0 0 -0.5644 -0.0125 1.1814 C 0 0 0 0 0 0 -3.2995 5.3571 0.4835 C 0 0 0 0 0 0 -2.6936 6.3399 1.0317 N 0 0 0 0 0 0 -3.3864 7.4875 0.8158 N 0 0 0 0 0 0 -4.6201 7.2349 0.0583 C 0 0 2 0 0 0 -5.4466 7.4377 0.7418 H 0 0 0 0 0 0 -4.5505 5.7327 -0.2290 C 0 0 0 0 0 0 -4.8302 8.0619 -1.2119 C 0 0 0 0 0 0 -3.7400 8.4137 -2.0403 C 0 0 0 0 0 0 -3.9521 9.1553 -3.2188 C 0 0 0 0 0 0 -5.2552 9.5427 -3.5818 C 0 0 0 0 0 0 -6.3462 9.1895 -2.7658 C 0 0 0 0 0 0 -6.1351 8.4496 -1.5856 C 0 0 0 0 0 0 -5.5646 10.5930 -5.2789 Br 0 0 0 0 0 0 -2.9485 8.6995 1.2287 C 0 0 0 0 0 0 -3.6339 9.7139 1.0922 O 0 0 0 0 0 0 -1.5736 8.7701 1.9017 C 0 0 0 0 0 0 -1.1199 10.1924 2.2867 C 0 0 0 0 0 0 0.2594 10.1853 2.9421 C 0 0 0 0 0 0 0.8440 9.0877 3.0871 O 0 0 0 0 0 0 -10.1675 1.4907 -3.0001 H 0 0 0 0 0 0 -9.2147 0.5528 -1.8561 H 0 0 0 0 0 0 -9.6950 2.2239 -1.4720 H 0 0 0 0 0 0 -5.9446 2.8977 -3.8372 H 0 0 0 0 0 0 -3.8237 3.2303 -2.5881 H 0 0 0 0 0 0 -5.7269 1.8504 1.0160 H 0 0 0 0 0 0 -7.8340 1.5119 -0.2018 H 0 0 0 0 0 0 -0.9027 4.2174 1.6797 H 0 0 0 0 0 0 0.5684 2.8973 2.5904 H 0 0 0 0 0 0 2.3235 1.3778 3.3913 H 0 0 0 0 0 0 2.2656 -1.0402 2.8014 H 0 0 0 0 0 0 0.4157 -1.9264 1.3872 H 0 0 0 0 0 0 -1.3580 -0.4138 0.5678 H 0 0 0 0 0 0 -4.4552 5.5310 -1.2957 H 0 0 0 0 0 0 -5.4211 5.2052 0.1598 H 0 0 0 0 0 0 -2.7345 8.1255 -1.7670 H 0 0 0 0 0 0 -3.1148 9.4318 -3.8421 H 0 0 0 0 0 0 -7.3439 9.4911 -3.0471 H 0 0 0 0 0 0 -6.9784 8.1872 -0.9640 H 0 0 0 0 0 0 -1.5929 8.1462 2.7959 H 0 0 0 0 0 0 -0.8357 8.3316 1.2290 H 0 0 0 0 0 0 -1.0769 10.8333 1.4068 H 0 0 0 0 0 0 -1.8255 10.6459 2.9819 H 0 0 0 0 0 0 0.7125 11.2948 3.2915 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 46 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 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 51 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 52 1 0 0 0 25 53 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 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC01277932 > 23_R_22_26_25_24 > -3.77799 > 6.73092e-05 > 1 > 23_R_22_26_25_24 $$$$ ZINC01285405 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.8945 -0.4931 3.5286 C 0 0 0 0 0 0 -6.5953 0.1389 3.0220 C 0 0 0 0 0 0 -6.9044 1.3055 2.2785 O 0 0 0 0 0 0 -5.9094 2.0327 1.7305 C 0 0 0 0 0 0 -4.7194 1.7256 1.8500 O 0 0 0 0 0 0 -6.3983 3.2398 0.9709 C 0 0 0 0 0 0 -7.7829 3.5525 1.0062 C 0 0 0 0 0 0 -8.3005 4.6700 0.3289 C 0 0 0 0 0 0 -7.4393 5.5060 -0.3958 C 0 0 0 0 0 0 -6.0653 5.2193 -0.4486 C 0 0 0 0 0 0 -5.5254 4.0869 0.2137 C 0 0 0 0 0 0 -4.1254 3.8046 0.1633 N 0 0 0 0 0 0 -3.1809 4.1884 -0.7127 C 0 0 0 0 0 0 -3.3433 4.9965 -1.6248 O 0 0 0 0 0 0 -1.8192 3.6126 -0.4508 C 0 0 0 0 0 0 -1.6590 2.3063 0.0656 C 0 0 0 0 0 0 -0.3709 1.7905 0.3005 C 0 0 0 0 0 0 0.7744 2.5579 0.0043 C 0 0 0 0 0 0 0.6201 3.8479 -0.5654 C 0 0 0 0 0 0 -0.6721 4.3702 -0.7666 C 0 0 0 0 0 0 1.6706 4.6260 -0.8823 N 0 0 0 0 0 0 2.6975 4.3582 -1.7842 C 0 0 0 0 0 0 2.8245 3.4521 -2.7620 C 0 0 0 0 0 0 4.1006 3.6557 -3.4074 C 0 0 0 0 0 0 4.5851 3.0314 -4.3529 O 0 0 0 0 0 0 4.6763 4.6834 -2.7594 N 0 0 0 0 0 0 3.8809 5.1815 -1.7989 C 0 0 0 0 0 0 4.1155 6.1496 -1.0745 O 0 0 0 0 0 0 5.9160 5.3265 -3.1981 C 0 0 0 0 0 0 5.6704 6.4094 -4.2351 C 0 0 0 0 0 0 5.6368 6.0813 -5.6065 C 0 0 0 0 0 0 5.3888 7.0812 -6.5667 C 0 0 0 0 0 0 5.1704 8.4114 -6.1588 C 0 0 0 0 0 0 5.1971 8.7408 -4.7897 C 0 0 0 0 0 0 5.4450 7.7412 -3.8290 C 0 0 0 0 0 0 1.6687 2.2605 -3.2493 Cl 0 0 0 0 0 0 2.1419 1.9801 0.3321 C 0 0 0 0 0 0 -8.4417 0.1967 4.1715 H 0 0 0 0 0 0 -8.5459 -0.7689 2.6990 H 0 0 0 0 0 0 -7.6878 -1.3948 4.1052 H 0 0 0 0 0 0 -6.0527 -0.5686 2.3931 H 0 0 0 0 0 0 -5.9486 0.3954 3.8625 H 0 0 0 0 0 0 -8.4801 2.9410 1.5603 H 0 0 0 0 0 0 -9.3580 4.8890 0.3710 H 0 0 0 0 0 0 -7.8290 6.3716 -0.9118 H 0 0 0 0 0 0 -5.4415 5.9009 -1.0064 H 0 0 0 0 0 0 -3.8066 3.1213 0.8381 H 0 0 0 0 0 0 -2.5162 1.6859 0.2861 H 0 0 0 0 0 0 -0.2667 0.7981 0.7148 H 0 0 0 0 0 0 -0.7947 5.3582 -1.1889 H 0 0 0 0 0 0 1.7041 5.5465 -0.4602 H 0 0 0 0 0 0 6.4363 5.7587 -2.3413 H 0 0 0 0 0 0 6.6008 4.5825 -3.6095 H 0 0 0 0 0 0 5.7953 5.0600 -5.9248 H 0 0 0 0 0 0 5.3637 6.8261 -7.6162 H 0 0 0 0 0 0 4.9791 9.1780 -6.8956 H 0 0 0 0 0 0 5.0248 9.7599 -4.4752 H 0 0 0 0 0 0 5.4552 7.9980 -2.7787 H 0 0 0 0 0 0 2.5801 1.5109 -0.5477 H 0 0 0 0 0 0 2.8204 2.7547 0.6898 H 0 0 0 0 0 0 2.0682 1.2249 1.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 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 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC01285405 > 24.8833 > 0.000115505 > 1 $$$$ ZINC01285471 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.6880 -0.2516 3.8933 C 0 0 0 0 0 0 -6.4022 0.3136 3.2839 C 0 0 0 0 0 0 -6.7259 1.4171 2.4553 O 0 0 0 0 0 0 -5.7445 2.0785 1.8084 C 0 0 0 0 0 0 -4.5547 1.7634 1.9075 O 0 0 0 0 0 0 -6.2479 3.2240 0.9672 C 0 0 0 0 0 0 -7.6261 3.5602 1.0283 C 0 0 0 0 0 0 -8.1561 4.6239 0.2780 C 0 0 0 0 0 0 -7.3138 5.3815 -0.5480 C 0 0 0 0 0 0 -5.9466 5.0700 -0.6284 C 0 0 0 0 0 0 -5.3951 3.9898 0.1076 C 0 0 0 0 0 0 -4.0018 3.6823 0.0283 N 0 0 0 0 0 0 -3.0873 3.9760 -0.9121 C 0 0 0 0 0 0 -3.2749 4.7069 -1.8827 O 0 0 0 0 0 0 -1.7238 3.4029 -0.6541 C 0 0 0 0 0 0 -1.5598 2.1424 -0.0354 C 0 0 0 0 0 0 -0.2700 1.6278 0.1928 C 0 0 0 0 0 0 0.8723 2.3491 -0.2110 C 0 0 0 0 0 0 0.7118 3.5892 -0.8813 C 0 0 0 0 0 0 -0.5806 4.1131 -1.0763 C 0 0 0 0 0 0 1.7583 4.3211 -1.3037 N 0 0 0 0 0 0 2.7486 3.9588 -2.2133 C 0 0 0 0 0 0 2.8241 2.9733 -3.1174 C 0 0 0 0 0 0 4.0871 3.0870 -3.8096 C 0 0 0 0 0 0 4.5452 2.3578 -4.6897 O 0 0 0 0 0 0 4.6929 4.1665 -3.2845 N 0 0 0 0 0 0 3.9530 4.7439 -2.3240 C 0 0 0 0 0 0 4.2499 5.7408 -1.6660 O 0 0 0 0 0 0 6.0139 4.6490 -3.7005 C 0 0 0 0 0 0 7.1392 3.9988 -2.8790 C 0 0 0 0 0 0 8.5055 4.4964 -3.3050 C 0 0 0 0 0 0 9.2143 3.8308 -4.3269 C 0 0 0 0 0 0 10.4819 4.2969 -4.7266 C 0 0 0 0 0 0 11.0439 5.4302 -4.1073 C 0 0 0 0 0 0 10.3369 6.0984 -3.0888 C 0 0 0 0 0 0 9.0692 5.6330 -2.6884 C 0 0 0 0 0 0 1.6282 1.7731 -3.4676 Cl 0 0 0 0 0 0 2.2442 1.7786 0.1112 C 0 0 0 0 0 0 -8.2001 0.4995 4.4952 H 0 0 0 0 0 0 -8.3758 -0.5868 3.1166 H 0 0 0 0 0 0 -7.4699 -1.1038 4.5370 H 0 0 0 0 0 0 -5.8945 -0.4539 2.6978 H 0 0 0 0 0 0 -5.7191 0.6305 4.0734 H 0 0 0 0 0 0 -8.3085 3.0091 1.6590 H 0 0 0 0 0 0 -9.2084 4.8622 0.3415 H 0 0 0 0 0 0 -7.7129 6.2060 -1.1211 H 0 0 0 0 0 0 -5.3369 5.6917 -1.2659 H 0 0 0 0 0 0 -3.6656 3.0534 0.7462 H 0 0 0 0 0 0 -2.4153 1.5563 0.2694 H 0 0 0 0 0 0 -0.1620 0.6721 0.6852 H 0 0 0 0 0 0 -0.7073 5.0639 -1.5755 H 0 0 0 0 0 0 1.8401 5.2604 -0.9325 H 0 0 0 0 0 0 6.1660 4.4453 -4.7623 H 0 0 0 0 0 0 6.0615 5.7350 -3.5981 H 0 0 0 0 0 0 7.0026 4.2071 -1.8166 H 0 0 0 0 0 0 7.1092 2.9134 -2.9869 H 0 0 0 0 0 0 8.7868 2.9632 -4.8093 H 0 0 0 0 0 0 11.0222 3.7854 -5.5099 H 0 0 0 0 0 0 12.0158 5.7879 -4.4148 H 0 0 0 0 0 0 10.7661 6.9693 -2.6151 H 0 0 0 0 0 0 8.5302 6.1530 -1.9092 H 0 0 0 0 0 0 2.6413 1.2312 -0.7427 H 0 0 0 0 0 0 2.9463 2.5690 0.3771 H 0 0 0 0 0 0 2.1919 1.0919 0.9561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 38 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 21 52 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01285471 > 33.9458 > 4.96572e-05 > 1 $$$$ ZINC01288541 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.8305 -0.8536 -1.3945 C 0 0 0 0 0 0 -0.6265 -0.1386 -0.7998 C 0 0 0 0 0 0 0.6346 -0.7629 -0.6227 C 0 0 0 0 0 0 1.7002 0.0104 -0.0724 C 0 0 0 0 0 0 1.4330 1.3569 0.2948 C 0 0 0 0 0 0 0.1307 1.8589 0.0900 C 0 0 0 0 0 0 -0.8701 1.1347 -0.4371 N 0 0 0 0 0 0 -0.3374 3.5162 0.5087 S 0 0 0 0 0 0 -2.1071 3.6761 0.0894 C 0 0 0 0 0 0 -2.7183 5.0443 0.3898 C 0 0 0 0 0 0 -3.9362 5.1794 0.3035 O 0 0 0 0 0 0 -1.8614 6.0203 0.7387 N 0 0 0 0 0 0 -2.1024 7.3798 1.0769 C 0 0 0 0 0 0 -1.0335 8.0941 1.6603 C 0 0 0 0 0 0 -1.1847 9.4489 2.0138 C 0 0 0 0 0 0 -2.4074 10.1055 1.7817 C 0 0 0 0 0 0 -3.4767 9.4053 1.1926 C 0 0 0 0 0 0 -3.3272 8.0502 0.8384 C 0 0 0 0 0 0 2.4769 2.2126 0.8531 C 0 0 0 0 0 0 3.3056 2.8866 1.2979 N 0 0 0 0 0 0 3.0544 -0.5670 0.0964 C 0 0 0 0 0 0 3.5653 -0.8528 1.3787 C 0 0 0 0 0 0 4.8406 -1.4257 1.5312 C 0 0 0 0 0 0 5.6304 -1.7359 0.3972 C 0 0 0 0 0 0 5.1259 -1.4607 -0.8940 C 0 0 0 0 0 0 3.8467 -0.8679 -1.0305 C 0 0 0 0 0 0 5.9281 -1.7929 -1.9658 O 0 0 0 0 0 0 5.3884 -1.6836 -3.2744 C 0 0 0 0 0 0 6.8838 -2.3064 0.4726 O 0 0 0 0 0 0 7.4363 -2.5643 1.7541 C 0 0 0 0 0 0 0.8411 -2.1901 -1.0651 C 0 0 0 0 0 0 0.5776 -2.5140 -2.2200 O 0 0 0 0 0 0 1.2692 -3.0317 -0.1076 N 0 0 0 0 0 0 1.6343 -4.4010 -0.2121 C 0 0 0 0 0 0 1.7167 -5.1408 0.9876 C 0 0 0 0 0 0 2.0968 -6.4966 0.9677 C 0 0 0 0 0 0 2.4071 -7.1239 -0.2532 C 0 0 0 0 0 0 2.3405 -6.3918 -1.4531 C 0 0 0 0 0 0 1.9600 -5.0360 -1.4355 C 0 0 0 0 0 0 -1.6678 -1.0526 -2.4541 H 0 0 0 0 0 0 -2.0123 -1.8018 -0.8884 H 0 0 0 0 0 0 -2.7362 -0.2523 -1.3054 H 0 0 0 0 0 0 -2.2422 3.4648 -0.9716 H 0 0 0 0 0 0 -2.6696 2.9198 0.6376 H 0 0 0 0 0 0 -0.9037 5.7073 0.8061 H 0 0 0 0 0 0 -0.0867 7.6080 1.8466 H 0 0 0 0 0 0 -0.3613 9.9847 2.4634 H 0 0 0 0 0 0 -2.5250 11.1451 2.0523 H 0 0 0 0 0 0 -4.4156 9.9068 1.0085 H 0 0 0 0 0 0 -4.1668 7.5508 0.3794 H 0 0 0 0 0 0 2.9791 -0.6239 2.2571 H 0 0 0 0 0 0 5.1924 -1.6196 2.5324 H 0 0 0 0 0 0 3.4381 -0.6452 -2.0043 H 0 0 0 0 0 0 4.4805 -2.2789 -3.3840 H 0 0 0 0 0 0 5.1754 -0.6453 -3.5315 H 0 0 0 0 0 0 6.1159 -2.0577 -3.9945 H 0 0 0 0 0 0 6.8318 -3.2805 2.3120 H 0 0 0 0 0 0 8.4304 -2.9952 1.6354 H 0 0 0 0 0 0 7.5424 -1.6472 2.3349 H 0 0 0 0 0 0 1.3458 -2.6375 0.8147 H 0 0 0 0 0 0 1.4851 -4.6784 1.9358 H 0 0 0 0 0 0 2.1522 -7.0565 1.8900 H 0 0 0 0 0 0 2.7005 -8.1639 -0.2698 H 0 0 0 0 0 0 2.5860 -6.8681 -2.3912 H 0 0 0 0 0 0 1.9360 -4.5025 -2.3740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 21 1 0 0 0 5 6 2 0 0 0 5 19 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 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 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 20 3 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 29 1 0 0 0 25 26 1 0 0 0 25 27 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 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC01288541 > -11.2064 > 6.76335e-05 > 1 $$$$ ZINC01296741 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 1.7230 -5.7898 -3.7852 C 0 0 0 0 0 0 2.2827 -6.5549 -2.5788 C 0 0 0 0 0 0 3.7383 -6.9644 -2.7702 C 0 0 0 0 0 0 4.0187 -8.2818 -3.1916 C 0 0 0 0 0 0 5.3469 -8.7068 -3.3747 C 0 0 0 0 0 0 6.4060 -7.8124 -3.1415 C 0 0 0 0 0 0 6.1384 -6.4949 -2.7257 C 0 0 0 0 0 0 4.8050 -6.0590 -2.5301 C 0 0 0 0 0 0 4.4747 -4.7321 -2.1415 N 0 0 0 0 0 0 5.2296 -3.7598 -1.6002 C 0 0 0 0 0 0 6.4218 -3.8715 -1.3248 O 0 0 0 0 0 0 4.5271 -2.4335 -1.2988 C 0 0 0 0 0 0 2.7632 -2.3686 -1.7702 S 0 0 0 0 0 0 2.1946 -0.7676 -1.2625 C 0 0 0 0 0 0 0.9053 -0.3783 -1.4053 C 0 0 0 0 0 0 0.4515 1.0020 -0.9371 C 0 0 1 0 0 0 -0.5422 0.8387 -0.5154 H 0 0 0 0 0 0 1.3925 1.5631 0.1723 C 0 0 2 0 0 0 1.3497 2.6525 0.1725 H 0 0 0 0 0 0 2.8350 1.1160 -0.0823 C 0 0 0 0 0 0 3.1816 0.0698 -0.7190 N 0 0 0 0 0 0 3.8018 1.9638 0.3905 O 0 0 0 0 0 0 0.9620 1.1057 1.5778 C 0 0 0 0 0 0 0.3433 0.0553 1.7677 O 0 0 0 0 0 0 1.3262 1.9673 2.5431 O 0 0 0 0 0 0 0.9913 1.6817 3.8895 C 0 0 0 0 0 0 1.4933 2.8194 4.7819 C 0 0 0 0 0 0 0.2430 2.0331 -2.0491 C 0 0 0 0 0 0 0.8844 1.8985 -3.3026 C 0 0 0 0 0 0 0.6824 2.8562 -4.3124 C 0 0 0 0 0 0 -0.1576 3.9581 -4.0757 C 0 0 0 0 0 0 -0.7888 4.1080 -2.8270 C 0 0 0 0 0 0 -0.5895 3.1514 -1.8007 C 0 0 0 0 0 0 -1.1585 3.2447 -0.5477 O 0 0 0 0 0 0 -1.8922 4.4127 -0.2150 C 0 0 0 0 0 0 -2.3080 4.3024 1.2529 C 0 0 0 0 0 0 -0.0951 -1.2591 -1.9196 C 0 0 0 0 0 0 -0.8924 -1.9781 -2.3549 N 0 0 0 0 0 0 0.6814 -5.5119 -3.6204 H 0 0 0 0 0 0 2.2818 -4.8744 -3.9791 H 0 0 0 0 0 0 1.7648 -6.4001 -4.6879 H 0 0 0 0 0 0 1.6794 -7.4475 -2.4081 H 0 0 0 0 0 0 2.1797 -5.9609 -1.6699 H 0 0 0 0 0 0 3.2121 -8.9762 -3.3773 H 0 0 0 0 0 0 5.5530 -9.7175 -3.6965 H 0 0 0 0 0 0 7.4274 -8.1329 -3.2856 H 0 0 0 0 0 0 6.9772 -5.8332 -2.5729 H 0 0 0 0 0 0 3.5037 -4.4836 -2.2551 H 0 0 0 0 0 0 5.0629 -1.6375 -1.8160 H 0 0 0 0 0 0 4.6157 -2.2389 -0.2298 H 0 0 0 0 0 0 4.6112 1.5571 0.1223 H 0 0 0 0 0 0 -0.0901 1.5745 3.9883 H 0 0 0 0 0 0 1.4446 0.7363 4.1914 H 0 0 0 0 0 0 1.2511 2.6279 5.8272 H 0 0 0 0 0 0 2.5751 2.9300 4.7033 H 0 0 0 0 0 0 1.0366 3.7684 4.5004 H 0 0 0 0 0 0 1.5419 1.0664 -3.5075 H 0 0 0 0 0 0 1.1723 2.7452 -5.2693 H 0 0 0 0 0 0 -0.3154 4.6928 -4.8518 H 0 0 0 0 0 0 -1.4228 4.9689 -2.6821 H 0 0 0 0 0 0 -1.2798 5.3047 -0.3565 H 0 0 0 0 0 0 -2.7780 4.4986 -0.8462 H 0 0 0 0 0 0 -1.4344 4.2194 1.9000 H 0 0 0 0 0 0 -2.8766 5.1783 1.5653 H 0 0 0 0 0 0 -2.9301 3.4221 1.4162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 3 0 0 0 M END > ZINC01296741 > 16_S_15_28_18_17 > 18_R_23_20_16_19 > 11.9298 > 9.88087e-05 > 1 > 16_S_15_28_18_17 > 18_R_23_20_16_19 $$$$ ZINC01296741 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 5.8102 -2.7922 -1.8302 C 0 0 0 0 0 0 4.6514 -1.9558 -2.3849 C 0 0 0 0 0 0 3.5506 -2.8147 -2.9890 C 0 0 0 0 0 0 3.5153 -2.9714 -4.3912 C 0 0 0 0 0 0 2.5177 -3.7542 -4.9997 C 0 0 0 0 0 0 1.5439 -4.3855 -4.2067 C 0 0 0 0 0 0 1.5720 -4.2390 -2.8078 C 0 0 0 0 0 0 2.5792 -3.4645 -2.1827 C 0 0 0 0 0 0 2.6063 -3.2741 -0.7728 N 0 0 0 0 0 0 2.1853 -4.1086 0.1942 C 0 0 0 0 0 0 1.7541 -5.2412 -0.0097 O 0 0 0 0 0 0 2.2831 -3.6007 1.6335 C 0 0 0 0 0 0 1.0000 -2.3727 2.0337 S 0 0 0 0 0 0 1.6132 -0.8514 1.2935 C 0 0 0 0 0 0 0.5939 0.2614 1.0904 C 0 0 2 0 0 0 0.9289 1.1353 -0.1425 C 0 0 1 0 0 0 0.4731 2.1115 0.0326 H 0 0 0 0 0 0 2.4417 1.3473 -0.2564 C 0 0 0 0 0 0 -0.3963 -0.1797 0.9782 H 0 0 0 0 0 0 3.2722 0.4250 0.3036 C 0 0 0 0 0 0 2.8361 -0.7408 0.9364 N 0 0 0 0 0 0 4.6089 0.4631 0.3448 O 0 0 0 0 0 0 2.8784 2.5920 -0.9614 C 0 0 0 0 0 0 2.1214 3.5364 -1.1931 O 0 0 0 0 0 0 4.1707 2.5762 -1.3480 O 0 0 0 0 0 0 4.7296 3.6722 -2.0575 C 0 0 0 0 0 0 4.5336 3.4919 -3.5682 C 0 0 0 0 0 0 0.2532 0.5583 -1.3918 C 0 0 0 0 0 0 0.9951 -0.1527 -2.3641 C 0 0 0 0 0 0 0.3568 -0.7010 -3.4899 C 0 0 0 0 0 0 -1.0292 -0.5417 -3.6557 C 0 0 0 0 0 0 -1.7777 0.1597 -2.6925 C 0 0 0 0 0 0 -1.1455 0.7104 -1.5497 C 0 0 0 0 0 0 -1.8211 1.3788 -0.5501 O 0 0 0 0 0 0 -3.2117 1.6171 -0.7072 C 0 0 0 0 0 0 -3.6948 2.4137 0.5058 C 0 0 0 0 0 0 0.5068 1.0658 2.3190 C 0 0 0 0 0 0 0.4378 1.6996 3.2856 N 0 0 0 0 0 0 6.5857 -2.1521 -1.4092 H 0 0 0 0 0 0 5.4738 -3.4700 -1.0455 H 0 0 0 0 0 0 6.2664 -3.3957 -2.6155 H 0 0 0 0 0 0 5.0304 -1.2675 -3.1414 H 0 0 0 0 0 0 4.2339 -1.3244 -1.6053 H 0 0 0 0 0 0 4.2588 -2.4912 -5.0107 H 0 0 0 0 0 0 2.4990 -3.8699 -6.0739 H 0 0 0 0 0 0 0.7725 -4.9842 -4.6687 H 0 0 0 0 0 0 0.8031 -4.7258 -2.2259 H 0 0 0 0 0 0 3.0189 -2.4094 -0.4504 H 0 0 0 0 0 0 3.2790 -3.2063 1.8345 H 0 0 0 0 0 0 2.1510 -4.4503 2.3039 H 0 0 0 0 0 0 4.8934 -0.2363 0.9128 H 0 0 0 0 0 0 4.3050 4.6195 -1.7210 H 0 0 0 0 0 0 5.7951 3.7131 -1.8312 H 0 0 0 0 0 0 4.9948 4.3119 -4.1182 H 0 0 0 0 0 0 4.9832 2.5609 -3.9136 H 0 0 0 0 0 0 3.4747 3.4723 -3.8281 H 0 0 0 0 0 0 2.0595 -0.2979 -2.2620 H 0 0 0 0 0 0 0.9320 -1.2501 -4.2224 H 0 0 0 0 0 0 -1.5204 -0.9641 -4.5201 H 0 0 0 0 0 0 -2.8408 0.2527 -2.8514 H 0 0 0 0 0 0 -3.4018 2.1842 -1.6199 H 0 0 0 0 0 0 -3.7564 0.6737 -0.7676 H 0 0 0 0 0 0 -3.1684 3.3656 0.5814 H 0 0 0 0 0 0 -4.7618 2.6253 0.4353 H 0 0 0 0 0 0 -3.5220 1.8623 1.4302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 23 1 0 0 0 18 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 51 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 3 0 0 0 M END > ZINC01296741 > 16_R_18_28_15_17 > 3.53257 > 0.000142392 > 1 > 15_R_14_37_16_19 > 16_R_18_28_15_17 $$$$ ZINC01296743 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 7.3415 -1.0303 2.6485 C 0 0 0 0 0 0 7.1521 -0.7719 4.1489 C 0 0 0 0 0 0 8.0451 0.3492 4.6671 C 0 0 0 0 0 0 9.2493 0.0072 5.3187 C 0 0 0 0 0 0 10.1003 1.0084 5.8206 C 0 0 0 0 0 0 9.7536 2.3623 5.6690 C 0 0 0 0 0 0 8.5578 2.7154 5.0165 C 0 0 0 0 0 0 7.6896 1.7150 4.5157 C 0 0 0 0 0 0 6.4882 2.0170 3.8192 N 0 0 0 0 0 0 5.7477 3.1389 3.7966 C 0 0 0 0 0 0 6.0137 4.1642 4.4193 O 0 0 0 0 0 0 4.4869 3.1097 2.9292 C 0 0 0 0 0 0 4.0248 1.4577 2.3003 S 0 0 0 0 0 0 2.5898 1.7154 1.2897 C 0 0 0 0 0 0 2.0081 0.7092 0.5980 C 0 0 0 0 0 0 0.7812 0.9458 -0.2702 C 0 0 1 0 0 0 0.1035 0.1382 0.0031 H 0 0 0 0 0 0 0.0342 2.2687 0.1110 C 0 0 1 0 0 0 -0.6507 1.9999 0.9151 H 0 0 0 0 0 0 0.9758 3.2983 0.7642 C 0 0 0 0 0 0 2.1089 3.0314 1.2761 N 0 0 0 0 0 0 0.4925 4.5738 0.8993 O 0 0 0 0 0 0 -0.8842 2.7962 -1.0150 C 0 0 0 0 0 0 -0.6014 3.7630 -1.7267 O 0 0 0 0 0 0 -1.9832 2.0354 -1.1604 O 0 0 0 0 0 0 -2.8840 2.3185 -2.2159 C 0 0 0 0 0 0 -3.9449 1.2173 -2.2765 C 0 0 0 0 0 0 1.1275 0.8017 -1.7584 C 0 0 0 0 0 0 2.1415 1.6157 -2.3122 C 0 0 0 0 0 0 2.4794 1.5116 -3.6724 C 0 0 0 0 0 0 1.8043 0.5904 -4.4908 C 0 0 0 0 0 0 0.7922 -0.2239 -3.9499 C 0 0 0 0 0 0 0.4416 -0.1292 -2.5793 C 0 0 0 0 0 0 -0.5460 -0.8950 -1.9956 O 0 0 0 0 0 0 -1.1856 -1.8955 -2.7734 C 0 0 0 0 0 0 -2.1638 -2.6475 -1.8694 C 0 0 0 0 0 0 2.4990 -0.6312 0.6710 C 0 0 0 0 0 0 2.8878 -1.7189 0.7605 N 0 0 0 0 0 0 6.6928 -1.8383 2.3084 H 0 0 0 0 0 0 7.1092 -0.1476 2.0528 H 0 0 0 0 0 0 8.3706 -1.3162 2.4288 H 0 0 0 0 0 0 7.3698 -1.6869 4.7014 H 0 0 0 0 0 0 6.1078 -0.5460 4.3676 H 0 0 0 0 0 0 9.5273 -1.0300 5.4376 H 0 0 0 0 0 0 11.0199 0.7380 6.3194 H 0 0 0 0 0 0 10.4066 3.1346 6.0484 H 0 0 0 0 0 0 8.3328 3.7651 4.9031 H 0 0 0 0 0 0 6.0912 1.2494 3.2989 H 0 0 0 0 0 0 4.6411 3.7825 2.0855 H 0 0 0 0 0 0 3.6588 3.5112 3.5137 H 0 0 0 0 0 0 1.2071 5.0501 1.2920 H 0 0 0 0 0 0 -3.3508 3.2907 -2.0516 H 0 0 0 0 0 0 -2.3448 2.3676 -3.1635 H 0 0 0 0 0 0 -4.4996 1.1543 -1.3403 H 0 0 0 0 0 0 -4.6582 1.4100 -3.0777 H 0 0 0 0 0 0 -3.4858 0.2467 -2.4632 H 0 0 0 0 0 0 2.6612 2.3359 -1.6964 H 0 0 0 0 0 0 3.2527 2.1417 -4.0882 H 0 0 0 0 0 0 2.0606 0.5098 -5.5371 H 0 0 0 0 0 0 0.2967 -0.9141 -4.6147 H 0 0 0 0 0 0 -1.7262 -1.4419 -3.6054 H 0 0 0 0 0 0 -0.4518 -2.5943 -3.1784 H 0 0 0 0 0 0 -2.6888 -3.4255 -2.4235 H 0 0 0 0 0 0 -1.6391 -3.1225 -1.0402 H 0 0 0 0 0 0 -2.9090 -1.9716 -1.4499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 51 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 3 0 0 0 M END > ZINC01296743 > 16_S_15_28_18_17 > 18_S_23_20_16_19 > 18.3997 > 7.7961e-05 > 1 > 16_S_15_28_18_17 > 18_S_23_20_16_19 $$$$ ZINC01299556 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.5994 -1.3408 -4.7929 C 0 0 0 0 0 0 3.8672 -0.3285 -5.4656 O 0 0 0 0 0 0 2.8844 0.3478 -4.7721 C 0 0 0 0 0 0 2.6091 0.1390 -3.3972 C 0 0 0 0 0 0 1.5910 0.8651 -2.7458 C 0 0 0 0 0 0 0.8450 1.8138 -3.4734 C 0 0 0 0 0 0 1.1093 2.0270 -4.8378 C 0 0 0 0 0 0 2.1292 1.2976 -5.4973 C 0 0 0 0 0 0 2.4440 1.4562 -6.8308 O 0 0 0 0 0 0 1.6948 2.3814 -7.6074 C 0 0 0 0 0 0 2.1560 2.4391 -9.0540 C 0 0 0 0 0 0 3.3557 1.8153 -9.4615 C 0 0 0 0 0 0 3.7726 1.8877 -10.8053 C 0 0 0 0 0 0 2.9944 2.5864 -11.7483 C 0 0 0 0 0 0 1.7993 3.2137 -11.3467 C 0 0 0 0 0 0 1.3826 3.1410 -10.0028 C 0 0 0 0 0 0 1.3109 0.6344 -1.2657 C 0 0 1 0 0 0 1.8882 -0.2370 -0.9536 H 0 0 0 0 0 0 1.7892 1.8217 -0.3949 C 0 0 0 0 0 0 1.1342 1.8051 0.9760 C 0 0 0 0 0 0 0.0319 1.2416 1.2557 N 0 0 0 0 0 0 -0.6737 0.5515 0.2576 C 0 0 0 0 0 0 -0.1319 0.2453 -0.9458 C 0 0 0 0 0 0 -0.8870 -0.4492 -1.9432 C 0 0 0 0 0 0 -1.5180 -1.0226 -2.7272 N 0 0 0 0 0 0 -2.3366 0.1061 0.6922 S 0 0 0 0 0 0 -2.5793 0.7287 2.3917 C 0 0 0 0 0 0 -3.9616 0.4612 2.9922 C 0 0 0 0 0 0 -4.2538 1.0003 4.0564 O 0 0 0 0 0 0 -4.7812 -0.3549 2.3044 N 0 0 0 0 0 0 -6.1048 -0.7814 2.6044 C 0 0 0 0 0 0 -6.8493 -1.3534 1.5497 C 0 0 0 0 0 0 -8.1623 -1.8141 1.7675 C 0 0 0 0 0 0 -8.7409 -1.7138 3.0466 C 0 0 0 0 0 0 -8.0047 -1.1562 4.1081 C 0 0 0 0 0 0 -6.6917 -0.6943 3.8915 C 0 0 0 0 0 0 -8.7117 -1.0458 5.6776 Cl 0 0 0 0 0 0 1.8277 2.4732 1.9459 O 0 0 0 0 0 0 5.3043 -1.7952 -5.4890 H 0 0 0 0 0 0 5.1752 -0.9307 -3.9623 H 0 0 0 0 0 0 3.9433 -2.1312 -4.4261 H 0 0 0 0 0 0 3.1762 -0.5784 -2.8252 H 0 0 0 0 0 0 0.0636 2.3843 -2.9920 H 0 0 0 0 0 0 0.5126 2.7594 -5.3584 H 0 0 0 0 0 0 0.6396 2.1036 -7.5960 H 0 0 0 0 0 0 1.7883 3.3836 -7.1865 H 0 0 0 0 0 0 3.9602 1.2771 -8.7449 H 0 0 0 0 0 0 4.6900 1.4059 -11.1106 H 0 0 0 0 0 0 3.3146 2.6410 -12.7788 H 0 0 0 0 0 0 1.2022 3.7505 -12.0695 H 0 0 0 0 0 0 0.4653 3.6250 -9.7006 H 0 0 0 0 0 0 2.8760 1.8189 -0.3023 H 0 0 0 0 0 0 1.5187 2.7666 -0.8669 H 0 0 0 0 0 0 -1.8327 0.2787 3.0462 H 0 0 0 0 0 0 -2.4072 1.8052 2.4015 H 0 0 0 0 0 0 -4.4062 -0.6639 1.4195 H 0 0 0 0 0 0 -6.4229 -1.4394 0.5602 H 0 0 0 0 0 0 -8.7263 -2.2454 0.9532 H 0 0 0 0 0 0 -9.7476 -2.0668 3.2176 H 0 0 0 0 0 0 -6.1553 -0.2843 4.7335 H 0 0 0 0 0 0 1.2917 2.3767 2.7181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 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 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01299556 > 17_R_23_5_19_18 > 20.8072 > 0.000142303 > 1 > 17_R_23_5_19_18 $$$$ ZINC01299556 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.0518 -2.3177 -5.7136 C 0 0 0 0 0 0 2.2627 -0.9646 -6.0872 O 0 0 0 0 0 0 2.0524 0.0202 -5.1439 C 0 0 0 0 0 0 1.7267 -0.2480 -3.7909 C 0 0 0 0 0 0 1.5202 0.8028 -2.8741 C 0 0 0 0 0 0 1.6310 2.1367 -3.3161 C 0 0 0 0 0 0 1.9609 2.4133 -4.6549 C 0 0 0 0 0 0 2.1758 1.3599 -5.5778 C 0 0 0 0 0 0 2.4981 1.5578 -6.9041 O 0 0 0 0 0 0 2.6720 2.8866 -7.3776 C 0 0 0 0 0 0 3.0516 2.9382 -8.8480 C 0 0 0 0 0 0 3.0466 4.1765 -9.5244 C 0 0 0 0 0 0 3.4050 4.2452 -10.8852 C 0 0 0 0 0 0 3.7735 3.0749 -11.5763 C 0 0 0 0 0 0 3.7845 1.8367 -10.9056 C 0 0 0 0 0 0 3.4263 1.7684 -9.5448 C 0 0 0 0 0 0 1.1453 0.4801 -1.4333 C 0 0 1 0 0 0 1.5804 -0.4910 -1.1910 H 0 0 0 0 0 0 1.7706 1.4236 -0.4254 C 0 0 0 0 0 0 1.0915 1.8296 0.6583 C 0 0 0 0 0 0 -0.2146 1.4655 0.9615 N 0 0 0 0 0 0 -0.9110 0.8006 0.1221 C 0 0 0 0 0 0 -0.3935 0.3785 -1.2604 C 0 0 2 0 0 0 -0.8729 -0.9671 -1.6176 C 0 0 0 0 0 0 -1.2457 -2.0269 -1.8992 N 0 0 0 0 0 0 -2.6108 0.3539 0.5251 S 0 0 0 0 0 0 -2.8212 1.0015 2.2152 C 0 0 0 0 0 0 -4.1870 0.7069 2.8334 C 0 0 0 0 0 0 -4.6637 1.5128 3.6278 O 0 0 0 0 0 0 -4.7841 -0.4409 2.4628 N 0 0 0 0 0 0 -6.0382 -0.9792 2.8642 C 0 0 0 0 0 0 -6.5978 -1.9853 2.0467 C 0 0 0 0 0 0 -7.8290 -2.5799 2.3848 C 0 0 0 0 0 0 -8.5087 -2.1787 3.5502 C 0 0 0 0 0 0 -7.9547 -1.1858 4.3791 C 0 0 0 0 0 0 -6.7239 -0.5898 4.0418 C 0 0 0 0 0 0 -8.7831 -0.7054 5.8138 Cl 0 0 0 0 0 0 1.5949 2.6348 1.5942 O 0 0 0 0 0 0 2.2123 -2.9581 -6.5808 H 0 0 0 0 0 0 2.7531 -2.6310 -4.9393 H 0 0 0 0 0 0 1.0305 -2.4827 -5.3672 H 0 0 0 0 0 0 1.6269 -1.2632 -3.4383 H 0 0 0 0 0 0 1.4642 2.9598 -2.6357 H 0 0 0 0 0 0 2.0402 3.4475 -4.9509 H 0 0 0 0 0 0 1.7466 3.4493 -7.2453 H 0 0 0 0 0 0 3.4588 3.3857 -6.8098 H 0 0 0 0 0 0 2.7665 5.0781 -8.9995 H 0 0 0 0 0 0 3.3978 5.1956 -11.3990 H 0 0 0 0 0 0 4.0484 3.1263 -12.6200 H 0 0 0 0 0 0 4.0679 0.9375 -11.4330 H 0 0 0 0 0 0 3.4391 0.8133 -9.0385 H 0 0 0 0 0 0 -0.8620 1.0603 -1.9702 H 0 0 0 0 0 0 2.7941 1.7335 -0.5872 H 0 0 0 0 0 0 -2.0540 0.5780 2.8637 H 0 0 0 0 0 0 -2.6672 2.0812 2.2014 H 0 0 0 0 0 0 -4.2945 -0.9558 1.7467 H 0 0 0 0 0 0 -6.0921 -2.3076 1.1474 H 0 0 0 0 0 0 -8.2529 -3.3447 1.7503 H 0 0 0 0 0 0 -9.4530 -2.6330 3.8131 H 0 0 0 0 0 0 -6.3248 0.1591 4.7089 H 0 0 0 0 0 0 0.9216 2.7544 2.2467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 53 1 0 0 0 19 20 2 0 0 0 20 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01299556 > 17_S_5_23_19_18 > 12.0092 > 4.95855e-05 > 1 > 17_S_5_23_19_18 > 23_S_22_24_17_52 $$$$ ZINC01299557 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.8584 9.9297 -3.5506 C 0 0 0 0 0 0 5.3971 8.8712 -4.3269 O 0 0 0 0 0 0 5.2557 7.5773 -3.8688 C 0 0 0 0 0 0 4.6619 7.2458 -2.6248 C 0 0 0 0 0 0 4.5492 5.9019 -2.2134 C 0 0 0 0 0 0 5.0403 4.8796 -3.0497 C 0 0 0 0 0 0 5.6294 5.1980 -4.2861 C 0 0 0 0 0 0 5.7421 6.5467 -4.7052 C 0 0 0 0 0 0 6.3092 6.9318 -5.9020 O 0 0 0 0 0 0 6.7889 5.9292 -6.7881 C 0 0 0 0 0 0 7.3784 6.5086 -8.0631 C 0 0 0 0 0 0 7.7060 5.6471 -9.1314 C 0 0 0 0 0 0 8.2624 6.1648 -10.3178 C 0 0 0 0 0 0 8.4968 7.5479 -10.4407 C 0 0 0 0 0 0 8.1755 8.4123 -9.3764 C 0 0 0 0 0 0 7.6193 7.8944 -8.1902 C 0 0 0 0 0 0 3.9142 5.5613 -0.8705 C 0 0 2 0 0 0 3.4733 6.4768 -0.4736 H 0 0 0 0 0 0 4.9657 5.0882 0.1627 C 0 0 0 0 0 0 4.3154 4.3443 1.3170 C 0 0 0 0 0 0 3.1903 3.7587 1.2715 N 0 0 0 0 0 0 2.4375 3.7813 0.0870 C 0 0 0 0 0 0 2.7315 4.5972 -0.9538 C 0 0 0 0 0 0 1.9474 4.5833 -2.1506 C 0 0 0 0 0 0 1.2879 4.5591 -3.1026 N 0 0 0 0 0 0 1.0638 2.6569 0.0546 S 0 0 0 0 0 0 1.0940 1.8044 1.6693 C 0 0 0 0 0 0 -0.0123 0.7676 1.8793 C 0 0 0 0 0 0 0.0485 0.0353 2.8634 O 0 0 0 0 0 0 -0.9916 0.7210 0.9575 N 0 0 0 0 0 0 -2.1337 -0.1238 0.8830 C 0 0 0 0 0 0 -2.8019 -0.1916 -0.3590 C 0 0 0 0 0 0 -3.9495 -0.9936 -0.5122 C 0 0 0 0 0 0 -4.4446 -1.7307 0.5799 C 0 0 0 0 0 0 -3.7940 -1.6621 1.8256 C 0 0 0 0 0 0 -2.6457 -0.8610 1.9799 C 0 0 0 0 0 0 -4.4101 -2.5567 3.1656 Cl 0 0 0 0 0 0 5.0493 4.3300 2.4699 O 0 0 0 0 0 0 5.0240 10.8741 -4.0690 H 0 0 0 0 0 0 3.7826 9.8151 -3.4111 H 0 0 0 0 0 0 5.3465 9.9985 -2.5776 H 0 0 0 0 0 0 4.2878 8.0174 -1.9706 H 0 0 0 0 0 0 4.9681 3.8436 -2.7510 H 0 0 0 0 0 0 5.9888 4.3852 -4.8974 H 0 0 0 0 0 0 7.5652 5.3392 -6.2987 H 0 0 0 0 0 0 5.9731 5.2586 -7.0631 H 0 0 0 0 0 0 7.5294 4.5851 -9.0429 H 0 0 0 0 0 0 8.5093 5.5010 -11.1336 H 0 0 0 0 0 0 8.9229 7.9461 -11.3502 H 0 0 0 0 0 0 8.3546 9.4738 -9.4678 H 0 0 0 0 0 0 7.3765 8.5660 -7.3787 H 0 0 0 0 0 0 5.6690 4.3992 -0.3058 H 0 0 0 0 0 0 5.5523 5.9313 0.5298 H 0 0 0 0 0 0 1.0192 2.5456 2.4652 H 0 0 0 0 0 0 2.0555 1.3039 1.7866 H 0 0 0 0 0 0 -0.8561 1.3520 0.1813 H 0 0 0 0 0 0 -2.4375 0.3667 -1.2098 H 0 0 0 0 0 0 -4.4510 -1.0436 -1.4677 H 0 0 0 0 0 0 -5.3251 -2.3464 0.4664 H 0 0 0 0 0 0 -2.1822 -0.8252 2.9539 H 0 0 0 0 0 0 4.5194 3.8307 3.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 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 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01299557 > 17_S_23_5_19_18 > 20.8072 > 0.000107866 > 1 > 17_S_23_5_19_18 $$$$ ZINC01300554 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.0035 7.4229 -4.1332 C 0 0 0 0 0 0 2.0174 6.0023 -3.5664 C 0 0 0 0 0 0 1.5626 6.0535 -2.2219 O 0 0 0 0 0 0 1.4984 4.8782 -1.5068 C 0 0 0 0 0 0 1.0534 4.9705 -0.1731 C 0 0 0 0 0 0 0.9564 3.8238 0.6372 C 0 0 0 0 0 0 1.3048 2.5614 0.1147 C 0 0 0 0 0 0 1.7509 2.4562 -1.2188 C 0 0 0 0 0 0 1.8481 3.6064 -2.0256 C 0 0 0 0 0 0 1.2222 1.4084 0.9260 N 0 0 0 0 0 0 2.2372 0.6258 1.3421 C 0 0 0 0 0 0 1.7636 -0.4105 2.0482 N 0 0 0 0 0 0 0.3828 -0.2732 2.0857 N 0 0 0 0 0 0 0.1032 0.8314 1.3907 C 0 0 0 0 0 0 -1.5179 1.4612 1.0856 S 0 0 0 0 0 0 -2.4908 0.2098 1.9961 C 0 0 0 0 0 0 -4.0045 0.4235 1.9625 C 0 0 0 0 0 0 -4.7364 -0.3323 2.5986 O 0 0 0 0 0 0 -4.4636 1.4448 1.2230 N 0 0 0 0 0 0 -5.7717 1.7682 1.0867 N 0 0 0 0 0 0 -6.0530 2.7796 0.3455 C 0 0 0 0 0 0 -7.4371 3.2262 0.1224 C 0 0 0 0 0 0 -8.5363 2.5636 0.7141 C 0 0 0 0 0 0 -9.8524 3.0113 0.4847 C 0 0 0 0 0 0 -10.0933 4.1344 -0.3442 C 0 0 0 0 0 0 -8.9945 4.7912 -0.9314 C 0 0 0 0 0 0 -7.6784 4.3446 -0.7028 C 0 0 0 0 0 0 -11.3435 4.6403 -0.6231 O 0 0 0 0 0 0 -12.4699 3.9980 -0.0437 C 0 0 0 0 0 0 3.6637 0.8187 1.0765 C 0 0 0 0 0 0 4.2630 2.0945 1.1788 C 0 0 0 0 0 0 5.6350 2.2610 0.9058 C 0 0 0 0 0 0 6.4189 1.1521 0.5336 C 0 0 0 0 0 0 5.8311 -0.1238 0.4379 C 0 0 0 0 0 0 4.4587 -0.2890 0.7098 C 0 0 0 0 0 0 0.9979 7.8431 -4.1077 H 0 0 0 0 0 0 2.6553 8.0792 -3.5560 H 0 0 0 0 0 0 2.3463 7.4346 -5.1678 H 0 0 0 0 0 0 3.0306 5.5997 -3.6112 H 0 0 0 0 0 0 1.3668 5.3626 -4.1649 H 0 0 0 0 0 0 0.7849 5.9360 0.2307 H 0 0 0 0 0 0 0.6142 3.9187 1.6578 H 0 0 0 0 0 0 2.0250 1.4941 -1.6276 H 0 0 0 0 0 0 2.1955 3.4853 -3.0401 H 0 0 0 0 0 0 -2.2802 -0.7785 1.5863 H 0 0 0 0 0 0 -2.1731 0.1969 3.0392 H 0 0 0 0 0 0 -3.7940 2.0208 0.7329 H 0 0 0 0 0 0 -5.2543 3.3398 -0.1440 H 0 0 0 0 0 0 -8.3768 1.7041 1.3506 H 0 0 0 0 0 0 -10.6587 2.4729 0.9583 H 0 0 0 0 0 0 -9.1672 5.6488 -1.5652 H 0 0 0 0 0 0 -6.8569 4.8698 -1.1676 H 0 0 0 0 0 0 -12.5494 2.9605 -0.3712 H 0 0 0 0 0 0 -12.4315 4.0319 1.0459 H 0 0 0 0 0 0 -13.3781 4.5125 -0.3572 H 0 0 0 0 0 0 3.6748 2.9512 1.4729 H 0 0 0 0 0 0 6.0870 3.2393 0.9859 H 0 0 0 0 0 0 7.4722 1.2788 0.3273 H 0 0 0 0 0 0 6.4325 -0.9772 0.1593 H 0 0 0 0 0 0 4.0112 -1.2708 0.6395 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01300554 > 26.5288 > 0.000121334 > 1 $$$$ ZINC01301540 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -1.1728 3.5695 -3.5630 C 0 0 0 0 0 0 -0.8422 3.9714 -2.1535 C 0 0 0 0 0 0 -0.6101 3.1317 -1.0218 C 0 0 0 0 0 0 -0.3597 4.0534 -0.0408 C 0 0 0 0 0 0 -0.4511 5.3350 -0.5503 N 0 0 0 0 0 0 -0.7362 5.2644 -1.8724 N 0 0 0 0 0 0 -0.2733 6.5955 0.0730 C 0 0 0 0 0 0 -0.8129 6.8578 1.3523 C 0 0 0 0 0 0 -0.6327 8.1182 1.9555 C 0 0 0 0 0 0 0.0809 9.1276 1.2813 C 0 0 0 0 0 0 0.6100 8.8781 0.0005 C 0 0 0 0 0 0 0.4303 7.6176 -0.6025 C 0 0 0 0 0 0 0.0646 3.7559 1.6070 Cl 0 0 0 0 0 0 -0.6379 1.6660 -0.9818 C 0 0 0 0 0 0 -0.4666 1.0020 0.1029 N 0 0 0 0 0 0 -0.5133 -0.3469 0.0136 N 0 0 0 0 0 0 -0.4451 -1.1755 1.0662 C 0 0 0 0 0 0 -0.3355 -0.7995 2.2306 O 0 0 0 0 0 0 -0.5557 -2.6684 0.7625 C 0 0 0 0 0 0 -1.7492 -2.9602 -0.0223 N 0 0 0 0 0 0 -1.7896 -3.2456 -1.3816 C 0 0 0 0 0 0 -0.8040 -3.3509 -2.3820 C 0 0 0 0 0 0 -1.1969 -3.6470 -3.7028 C 0 0 0 0 0 0 -2.5613 -3.8323 -4.0107 C 0 0 0 0 0 0 -3.5418 -3.7247 -3.0013 C 0 0 0 0 0 0 -3.1713 -3.4313 -1.6731 C 0 0 0 0 0 0 -3.9455 -3.2667 -0.5444 N 0 0 0 0 0 0 -3.0420 -2.9899 0.3967 C 0 0 0 0 0 0 -3.4457 -2.7227 1.8211 C 0 0 0 0 0 0 -3.0485 -3.8287 2.7859 C 0 0 0 0 0 0 -2.2339 -3.5413 3.8980 C 0 0 0 0 0 0 -1.8633 -4.5679 4.7846 C 0 0 0 0 0 0 -2.3048 -5.8984 4.5749 C 0 0 0 0 0 0 -3.1276 -6.1905 3.4619 C 0 0 0 0 0 0 -3.4970 -5.1482 2.5753 C 0 0 0 0 0 0 -3.5273 -7.5018 3.3041 O 0 0 0 0 0 0 -4.3415 -7.8315 2.1892 C 0 0 0 0 0 0 -1.9750 -6.9508 5.4041 O 0 0 0 0 0 0 -1.1620 -6.6903 6.5377 C 0 0 0 0 0 0 -2.0818 2.9690 -3.5957 H 0 0 0 0 0 0 -1.3322 4.4394 -4.2016 H 0 0 0 0 0 0 -0.3657 2.9836 -4.0021 H 0 0 0 0 0 0 -1.3748 6.0986 1.8759 H 0 0 0 0 0 0 -1.0458 8.3109 2.9351 H 0 0 0 0 0 0 0.2176 10.0946 1.7440 H 0 0 0 0 0 0 1.1518 9.6532 -0.5219 H 0 0 0 0 0 0 0.8334 7.4317 -1.5877 H 0 0 0 0 0 0 -0.8175 1.1440 -1.9230 H 0 0 0 0 0 0 -0.6530 -0.7335 -0.9076 H 0 0 0 0 0 0 0.3318 -2.9922 0.2197 H 0 0 0 0 0 0 -0.5756 -3.2439 1.6871 H 0 0 0 0 0 0 0.2411 -3.2247 -2.1446 H 0 0 0 0 0 0 -0.4528 -3.7418 -4.4833 H 0 0 0 0 0 0 -2.8581 -4.0635 -5.0251 H 0 0 0 0 0 0 -4.5867 -3.8669 -3.2311 H 0 0 0 0 0 0 -3.0319 -1.7665 2.1412 H 0 0 0 0 0 0 -4.5294 -2.6067 1.8642 H 0 0 0 0 0 0 -1.8791 -2.5341 4.0721 H 0 0 0 0 0 0 -1.2341 -4.3063 5.6209 H 0 0 0 0 0 0 -4.1240 -5.3388 1.7173 H 0 0 0 0 0 0 -4.5597 -8.8991 2.2079 H 0 0 0 0 0 0 -5.2938 -7.3004 2.2199 H 0 0 0 0 0 0 -3.8354 -7.6153 1.2474 H 0 0 0 0 0 0 -0.1829 -6.3076 6.2468 H 0 0 0 0 0 0 -1.6406 -5.9848 7.2182 H 0 0 0 0 0 0 -1.0027 -7.6190 7.0855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 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 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 28 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 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 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC01301540 > 28.3158 > 6.39314e-05 > 1 $$$$ ZINC01310255 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.6774 1.1702 -3.0390 C 0 0 0 0 0 0 -2.0616 2.1908 -3.9830 C 0 0 0 0 0 0 -2.6922 2.4472 -5.2190 C 0 0 0 0 0 0 -2.1486 3.3853 -6.1151 C 0 0 0 0 0 0 -0.9716 4.0758 -5.7769 C 0 0 0 0 0 0 -0.3361 3.8271 -4.5460 C 0 0 0 0 0 0 -0.8690 2.8770 -3.6408 C 0 0 0 0 0 0 -0.2837 2.5947 -2.3757 N 0 0 0 0 0 0 0.9492 2.8550 -1.9050 C 0 0 0 0 0 0 1.8295 3.4374 -2.5339 O 0 0 0 0 0 0 1.2564 2.3833 -0.4817 C 0 0 0 0 0 0 0.0134 1.2597 0.2459 S 0 0 0 0 0 0 0.6155 0.8727 1.8702 C 0 0 0 0 0 0 -0.0585 0.0580 2.7171 C 0 0 0 0 0 0 0.4915 -0.2314 4.1131 C 0 0 2 0 0 0 0.0359 0.5404 4.7350 H 0 0 0 0 0 0 2.0227 -0.0130 4.1808 C 0 0 0 0 0 0 2.4692 1.0918 3.2379 C 0 0 0 0 0 0 1.8379 1.4753 2.2059 N 0 0 0 0 0 0 3.6571 1.6793 3.5720 O 0 0 0 0 0 0 0.0836 -1.5834 4.6861 C 0 0 0 0 0 0 0.3723 -2.7714 3.9853 C 0 0 0 0 0 0 -0.0018 -4.0172 4.5192 C 0 0 0 0 0 0 -0.6674 -4.0963 5.7674 C 0 0 0 0 0 0 -0.9557 -2.9086 6.4778 C 0 0 0 0 0 0 -0.5759 -1.6573 5.9303 C 0 0 0 0 0 0 -1.6009 -3.0478 7.6896 O 0 0 0 0 0 0 -1.9722 -1.8771 8.4002 C 0 0 0 0 0 0 -1.0612 -5.2822 6.3513 O 0 0 0 0 0 0 -0.8167 -6.5009 5.6619 C 0 0 0 0 0 0 -1.3119 -7.7161 6.4281 C 0 0 0 0 0 0 -1.7353 -7.6078 7.7711 C 0 0 0 0 0 0 -2.1824 -8.7473 8.4684 C 0 0 0 0 0 0 -2.2060 -10.0015 7.8285 C 0 0 0 0 0 0 -1.7813 -10.1159 6.4907 C 0 0 0 0 0 0 -1.3344 -8.9761 5.7935 C 0 0 0 0 0 0 -1.2970 -0.5471 2.3334 C 0 0 0 0 0 0 -2.3037 -1.0130 1.9995 N 0 0 0 0 0 0 -2.9760 1.6444 -2.1037 H 0 0 0 0 0 0 -3.5635 0.7083 -3.4752 H 0 0 0 0 0 0 -1.9652 0.3748 -2.8168 H 0 0 0 0 0 0 -3.5988 1.9251 -5.4886 H 0 0 0 0 0 0 -2.6358 3.5772 -7.0603 H 0 0 0 0 0 0 -0.5537 4.8008 -6.4601 H 0 0 0 0 0 0 0.5581 4.3866 -4.3176 H 0 0 0 0 0 0 -0.8604 2.0595 -1.7452 H 0 0 0 0 0 0 2.2240 1.8811 -0.4912 H 0 0 0 0 0 0 1.3575 3.2635 0.1533 H 0 0 0 0 0 0 2.5453 -0.9211 3.8791 H 0 0 0 0 0 0 2.3368 0.2029 5.2028 H 0 0 0 0 0 0 3.7922 2.3232 2.8936 H 0 0 0 0 0 0 0.8813 -2.7370 3.0326 H 0 0 0 0 0 0 0.2346 -4.9015 3.9487 H 0 0 0 0 0 0 -0.7835 -0.7399 6.4579 H 0 0 0 0 0 0 -1.0977 -1.2960 8.6953 H 0 0 0 0 0 0 -2.6449 -1.2504 7.8132 H 0 0 0 0 0 0 -2.4994 -2.1629 9.3103 H 0 0 0 0 0 0 -1.3153 -6.4826 4.6915 H 0 0 0 0 0 0 0.2539 -6.6256 5.4930 H 0 0 0 0 0 0 -1.7204 -6.6495 8.2712 H 0 0 0 0 0 0 -2.5073 -8.6567 9.4948 H 0 0 0 0 0 0 -2.5496 -10.8748 8.3640 H 0 0 0 0 0 0 -1.7986 -11.0779 5.9994 H 0 0 0 0 0 0 -1.0091 -9.0704 4.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 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 20 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 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 3 0 0 0 M END > ZINC01310255 > 15_R_14_21_17_16 > 15.64 > 4.75624e-05 > 1 > 15_R_14_21_17_16 $$$$ ZINC01310255 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -3.0118 0.8050 -1.7367 C 0 0 0 0 0 0 -2.2495 1.0526 -3.0289 C 0 0 0 0 0 0 -2.9290 0.9261 -4.2591 C 0 0 0 0 0 0 -2.2533 1.1488 -5.4726 C 0 0 0 0 0 0 -0.8908 1.4955 -5.4619 C 0 0 0 0 0 0 -0.2045 1.6232 -4.2398 C 0 0 0 0 0 0 -0.8782 1.4122 -3.0120 C 0 0 0 0 0 0 -0.2343 1.5065 -1.7478 N 0 0 0 0 0 0 0.9129 2.1172 -1.4003 C 0 0 0 0 0 0 1.6545 2.7119 -2.1783 O 0 0 0 0 0 0 1.3030 2.0392 0.0748 C 0 0 0 0 0 0 -0.1162 1.9515 1.2146 S 0 0 0 0 0 0 0.6599 1.7310 2.8263 C 0 0 0 0 0 0 -0.2610 1.5608 4.0433 C 0 0 2 0 0 0 0.4106 0.8271 5.2384 C 0 0 2 0 0 0 0.0077 1.2671 6.1512 H 0 0 0 0 0 0 1.9007 1.1075 5.2653 C 0 0 0 0 0 0 2.5363 1.5517 4.1678 C 0 0 0 0 0 0 1.9337 1.7549 2.9299 N 0 0 0 0 0 0 3.8448 1.8012 4.1127 O 0 0 0 0 0 0 0.0898 -0.6641 5.2827 C 0 0 0 0 0 0 0.8213 -1.5815 4.5013 C 0 0 0 0 0 0 0.5139 -2.9528 4.5434 C 0 0 0 0 0 0 -0.5383 -3.4313 5.3624 C 0 0 0 0 0 0 -1.2852 -2.5158 6.1382 C 0 0 0 0 0 0 -0.9614 -1.1364 6.0957 C 0 0 0 0 0 0 -2.3041 -3.0360 6.9094 O 0 0 0 0 0 0 -3.1970 -2.1352 7.5458 C 0 0 0 0 0 0 -0.8943 -4.7608 5.4527 O 0 0 0 0 0 0 -0.2002 -5.7124 4.6575 C 0 0 0 0 0 0 -0.7276 -7.1245 4.8468 C 0 0 0 0 0 0 0.0302 -8.2202 4.3821 C 0 0 0 0 0 0 -0.4515 -9.5351 4.5381 C 0 0 0 0 0 0 -1.6965 -9.7604 5.1565 C 0 0 0 0 0 0 -2.4598 -8.6703 5.6170 C 0 0 0 0 0 0 -1.9780 -7.3557 5.4608 C 0 0 0 0 0 0 -1.5953 1.0450 3.6841 C 0 0 0 0 0 0 -2.6468 0.6474 3.4035 N 0 0 0 0 0 0 -2.9680 1.6825 -1.0907 H 0 0 0 0 0 0 -4.0631 0.5896 -1.9299 H 0 0 0 0 0 0 -2.5918 -0.0463 -1.2004 H 0 0 0 0 0 0 -3.9751 0.6569 -4.2804 H 0 0 0 0 0 0 -2.7792 1.0507 -6.4114 H 0 0 0 0 0 0 -0.3671 1.6621 -6.3919 H 0 0 0 0 0 0 0.8440 1.8776 -4.2725 H 0 0 0 0 0 0 -0.7553 1.1227 -0.9753 H 0 0 0 0 0 0 1.9335 1.1606 0.2130 H 0 0 0 0 0 0 1.9080 2.9105 0.3284 H 0 0 0 0 0 0 -0.4563 2.5783 4.3812 H 0 0 0 0 0 0 2.4353 0.9322 6.1887 H 0 0 0 0 0 0 4.0396 2.0570 3.2237 H 0 0 0 0 0 0 1.6272 -1.2435 3.8652 H 0 0 0 0 0 0 1.1033 -3.6200 3.9345 H 0 0 0 0 0 0 -1.5184 -0.4232 6.6825 H 0 0 0 0 0 0 -2.6914 -1.5522 8.3164 H 0 0 0 0 0 0 -3.6645 -1.4605 6.8270 H 0 0 0 0 0 0 -3.9919 -2.7015 8.0308 H 0 0 0 0 0 0 -0.2955 -5.4580 3.6008 H 0 0 0 0 0 0 0.8599 -5.7049 4.9160 H 0 0 0 0 0 0 0.9850 -8.0539 3.9052 H 0 0 0 0 0 0 0.1338 -10.3708 4.1829 H 0 0 0 0 0 0 -2.0667 -10.7683 5.2768 H 0 0 0 0 0 0 -3.4160 -8.8400 6.0905 H 0 0 0 0 0 0 -2.5712 -6.5245 5.8158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 50 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 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 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 3 0 0 0 M END > ZINC01310255 > 15_S_21_14_17_16 > 10.5223 > 8.14133e-05 > 1 > 14_R_13_37_15_49 > 15_S_21_14_17_16 $$$$ ZINC01310256 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.2537 -0.4390 1.4075 C 0 0 0 0 0 0 0.5914 -1.1190 0.2198 C 0 0 0 0 0 0 0.3527 -2.5087 0.2727 C 0 0 0 0 0 0 -0.2582 -3.1685 -0.8090 C 0 0 0 0 0 0 -0.6302 -2.4406 -1.9530 C 0 0 0 0 0 0 -0.3954 -1.0544 -2.0150 C 0 0 0 0 0 0 0.2094 -0.3782 -0.9273 C 0 0 0 0 0 0 0.4890 1.0162 -0.9369 N 0 0 0 0 0 0 0.0101 1.9987 -1.7210 C 0 0 0 0 0 0 -0.7944 1.8347 -2.6351 O 0 0 0 0 0 0 0.5166 3.4147 -1.4369 C 0 0 0 0 0 0 1.4472 3.6048 0.1234 S 0 0 0 0 0 0 1.9022 5.3189 0.1998 C 0 0 0 0 0 0 2.6167 5.8331 1.2294 C 0 0 0 0 0 0 3.0000 7.3122 1.2420 C 0 0 1 0 0 0 3.9759 7.3300 0.7548 H 0 0 0 0 0 0 2.0467 8.1572 0.3622 C 0 0 0 0 0 0 1.5329 7.3603 -0.8253 C 0 0 0 0 0 0 1.4660 6.0944 -0.8857 N 0 0 0 0 0 0 1.1146 8.1196 -1.8819 O 0 0 0 0 0 0 3.1700 7.9101 2.6335 C 0 0 0 0 0 0 2.1164 7.8536 3.5675 C 0 0 0 0 0 0 2.2754 8.4101 4.8488 C 0 0 0 0 0 0 3.4911 9.0380 5.2166 C 0 0 0 0 0 0 4.5503 9.1023 4.2827 C 0 0 0 0 0 0 4.3807 8.5368 2.9937 C 0 0 0 0 0 0 5.7080 9.7299 4.6950 O 0 0 0 0 0 0 6.8196 9.7527 3.8134 C 0 0 0 0 0 0 3.7161 9.6059 6.4532 O 0 0 0 0 0 0 2.6896 9.5425 7.4344 C 0 0 0 0 0 0 3.0889 10.2048 8.7424 C 0 0 0 0 0 0 2.2701 10.0455 9.8804 C 0 0 0 0 0 0 2.6189 10.6599 11.0993 C 0 0 0 0 0 0 3.7882 11.4398 11.1856 C 0 0 0 0 0 0 4.6074 11.6057 10.0523 C 0 0 0 0 0 0 4.2583 10.9913 8.8335 C 0 0 0 0 0 0 3.0333 5.0116 2.3245 C 0 0 0 0 0 0 3.3673 4.3195 3.1913 N 0 0 0 0 0 0 0.6156 0.3531 1.8006 H 0 0 0 0 0 0 1.4410 -1.1451 2.2170 H 0 0 0 0 0 0 2.2110 -0.0057 1.1164 H 0 0 0 0 0 0 0.6370 -3.0792 1.1450 H 0 0 0 0 0 0 -0.4388 -4.2328 -0.7625 H 0 0 0 0 0 0 -1.0949 -2.9444 -2.7879 H 0 0 0 0 0 0 -0.6836 -0.5335 -2.9152 H 0 0 0 0 0 0 1.0984 1.3375 -0.2007 H 0 0 0 0 0 0 1.1488 3.7226 -2.2698 H 0 0 0 0 0 0 -0.3422 4.0862 -1.4201 H 0 0 0 0 0 0 1.1755 8.4653 0.9411 H 0 0 0 0 0 0 2.5387 9.0716 0.0282 H 0 0 0 0 0 0 0.8225 7.4848 -2.5180 H 0 0 0 0 0 0 1.1788 7.3822 3.3097 H 0 0 0 0 0 0 1.4456 8.3418 5.5345 H 0 0 0 0 0 0 5.1752 8.5784 2.2656 H 0 0 0 0 0 0 7.1439 8.7441 3.5536 H 0 0 0 0 0 0 6.5943 10.3087 2.9025 H 0 0 0 0 0 0 7.6557 10.2508 4.3042 H 0 0 0 0 0 0 1.7914 10.0415 7.0675 H 0 0 0 0 0 0 2.4406 8.5004 7.6413 H 0 0 0 0 0 0 1.3714 9.4491 9.8203 H 0 0 0 0 0 0 1.9896 10.5328 11.9682 H 0 0 0 0 0 0 4.0570 11.9110 12.1201 H 0 0 0 0 0 0 5.5048 12.2038 10.1155 H 0 0 0 0 0 0 4.8934 11.1250 7.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 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 20 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 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 3 0 0 0 M END > ZINC01310256 > 15_S_14_21_17_16 > 15.64 > 8.87982e-05 > 1 > 15_S_14_21_17_16 $$$$ ZINC01310256 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.1694 0.4992 1.8674 C 0 0 0 0 0 0 0.8991 -0.1619 1.3562 C 0 0 0 0 0 0 0.5916 -1.4724 1.7796 C 0 0 0 0 0 0 -0.5754 -2.1128 1.3251 C 0 0 0 0 0 0 -1.4448 -1.4427 0.4465 C 0 0 0 0 0 0 -1.1470 -0.1352 0.0194 C 0 0 0 0 0 0 0.0311 0.5144 0.4621 C 0 0 0 0 0 0 0.3751 1.8407 0.0819 N 0 0 0 0 0 0 -0.0486 2.5848 -0.9557 C 0 0 0 0 0 0 -0.8783 2.2227 -1.7858 O 0 0 0 0 0 0 0.5551 3.9828 -1.0789 C 0 0 0 0 0 0 2.2560 4.1164 -0.4386 S 0 0 0 0 0 0 2.6205 5.8746 -0.5945 C 0 0 0 0 0 0 3.9833 6.3676 -0.0867 C 0 0 1 0 0 0 4.0060 7.8791 0.2771 C 0 0 1 0 0 0 4.9975 8.2547 0.0224 H 0 0 0 0 0 0 3.0336 8.6506 -0.5941 C 0 0 0 0 0 0 2.0363 8.0193 -1.2364 C 0 0 0 0 0 0 1.7716 6.6561 -1.1446 N 0 0 0 0 0 0 1.1348 8.6339 -2.0026 O 0 0 0 0 0 0 3.7992 8.1401 1.7664 C 0 0 0 0 0 0 2.5020 8.1795 2.3171 C 0 0 0 0 0 0 2.3216 8.4137 3.6917 C 0 0 0 0 0 0 3.4374 8.6042 4.5433 C 0 0 0 0 0 0 4.7416 8.5524 4.0008 C 0 0 0 0 0 0 4.9125 8.3248 2.6122 C 0 0 0 0 0 0 5.7908 8.7351 4.8778 O 0 0 0 0 0 0 7.1099 8.4965 4.4121 C 0 0 0 0 0 0 3.3350 8.8381 5.8988 O 0 0 0 0 0 0 2.0456 8.8552 6.4965 C 0 0 0 0 0 0 2.1023 9.0942 7.9957 C 0 0 0 0 0 0 3.3122 8.9471 8.7087 C 0 0 0 0 0 0 3.3460 9.1591 10.1010 C 0 0 0 0 0 0 2.1697 9.5151 10.7887 C 0 0 0 0 0 0 0.9592 9.6576 10.0834 C 0 0 0 0 0 0 0.9258 9.4456 8.6909 C 0 0 0 0 0 0 4.5645 5.4848 0.9420 C 0 0 0 0 0 0 5.0269 4.7887 1.7446 N 0 0 0 0 0 0 1.9308 1.3847 2.4570 H 0 0 0 0 0 0 2.7425 -0.1775 2.5019 H 0 0 0 0 0 0 2.8104 0.7940 1.0358 H 0 0 0 0 0 0 1.2502 -1.9963 2.4572 H 0 0 0 0 0 0 -0.8052 -3.1165 1.6527 H 0 0 0 0 0 0 -2.3448 -1.9291 0.0995 H 0 0 0 0 0 0 -1.8452 0.3516 -0.6444 H 0 0 0 0 0 0 1.1080 2.2635 0.6292 H 0 0 0 0 0 0 0.5466 4.2818 -2.1277 H 0 0 0 0 0 0 -0.0897 4.6792 -0.5424 H 0 0 0 0 0 0 4.6507 6.2494 -0.9400 H 0 0 0 0 0 0 3.1621 9.7211 -0.6760 H 0 0 0 0 0 0 0.5257 7.9732 -2.2959 H 0 0 0 0 0 0 1.6331 8.0343 1.6909 H 0 0 0 0 0 0 1.3118 8.4423 4.0694 H 0 0 0 0 0 0 5.8996 8.2844 2.1796 H 0 0 0 0 0 0 7.2151 7.4889 4.0071 H 0 0 0 0 0 0 7.4022 9.2253 3.6552 H 0 0 0 0 0 0 7.8064 8.5907 5.2451 H 0 0 0 0 0 0 1.4416 9.6445 6.0461 H 0 0 0 0 0 0 1.5422 7.9020 6.3280 H 0 0 0 0 0 0 4.2195 8.6725 8.1889 H 0 0 0 0 0 0 4.2758 9.0478 10.6397 H 0 0 0 0 0 0 2.1965 9.6777 11.8565 H 0 0 0 0 0 0 0.0561 9.9289 10.6107 H 0 0 0 0 0 0 -0.0063 9.5544 8.1559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 50 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 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 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 3 0 0 0 M END > ZINC01310256 > 15_R_21_14_17_16 > 10.5224 > 0.000106913 > 1 > 14_S_13_37_15_49 > 15_R_21_14_17_16 $$$$ ZINC01324197 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.1665 2.9977 3.5104 C 0 0 0 0 0 0 2.3739 2.7849 2.5761 C 0 0 0 0 0 0 3.6557 3.0227 3.4036 C 0 0 0 0 0 0 2.3413 3.8370 1.4500 C 0 0 0 0 0 0 2.3080 1.3740 1.9637 C 0 0 0 0 0 0 1.1924 1.0080 1.1758 C 0 0 0 0 0 0 1.0948 -0.2715 0.5971 C 0 0 0 0 0 0 2.1235 -1.2218 0.7892 C 0 0 0 0 0 0 3.2338 -0.8685 1.5821 C 0 0 0 0 0 0 3.3284 0.4123 2.1595 C 0 0 0 0 0 0 2.0977 -2.5395 0.2568 N 0 0 0 0 0 0 1.3497 -3.0523 -0.7375 C 0 0 0 0 0 0 0.5141 -2.4217 -1.3797 O 0 0 0 0 0 0 1.5693 -4.5275 -1.0676 C 0 0 0 0 0 0 3.2710 -5.1081 -0.7929 S 0 0 0 0 0 0 3.1062 -6.8486 -1.2998 C 0 0 0 0 0 0 2.0766 -7.5127 -1.7019 N 0 0 0 0 0 0 2.5742 -8.7596 -1.8371 N 0 0 0 0 0 0 1.9833 -9.5202 -2.1371 H 0 0 0 0 0 0 3.8612 -8.8740 -1.5301 C 0 0 0 0 0 0 4.5246 -9.9061 -1.5527 O 0 0 0 0 0 0 4.2448 -7.6405 -1.1924 N 0 0 0 0 0 0 5.6000 -7.2411 -0.9895 C 0 0 0 0 0 0 6.1748 -6.1924 -1.7444 C 0 0 0 0 0 0 7.5114 -5.8042 -1.5314 C 0 0 0 0 0 0 8.3042 -6.4635 -0.5604 C 0 0 0 0 0 0 7.7323 -7.5159 0.1798 C 0 0 0 0 0 0 6.3968 -7.9063 -0.0314 C 0 0 0 0 0 0 9.6163 -6.1499 -0.2832 O 0 0 0 0 0 0 10.2344 -5.1043 -1.0237 C 0 0 0 0 0 0 11.6814 -4.8894 -0.6167 C 0 0 0 0 0 0 12.2837 -3.6264 -0.7998 C 0 0 0 0 0 0 13.6315 -3.4240 -0.4425 C 0 0 0 0 0 0 14.3852 -4.4857 0.0943 C 0 0 0 0 0 0 13.7913 -5.7503 0.2712 C 0 0 0 0 0 0 12.4438 -5.9524 -0.0863 C 0 0 0 0 0 0 1.1516 2.2537 4.3078 H 0 0 0 0 0 0 1.1937 3.9813 3.9802 H 0 0 0 0 0 0 0.2174 2.9241 2.9797 H 0 0 0 0 0 0 4.5542 2.9162 2.7945 H 0 0 0 0 0 0 3.6749 4.0292 3.8230 H 0 0 0 0 0 0 3.7290 2.3290 4.2420 H 0 0 0 0 0 0 1.4231 3.7858 0.8651 H 0 0 0 0 0 0 2.4098 4.8500 1.8477 H 0 0 0 0 0 0 3.1743 3.6986 0.7597 H 0 0 0 0 0 0 0.3905 1.7107 1.0065 H 0 0 0 0 0 0 0.2147 -0.4992 0.0151 H 0 0 0 0 0 0 4.0322 -1.5756 1.7532 H 0 0 0 0 0 0 4.2025 0.6304 2.7524 H 0 0 0 0 0 0 2.7834 -3.1743 0.6351 H 0 0 0 0 0 0 0.8828 -5.1237 -0.4662 H 0 0 0 0 0 0 1.3045 -4.6971 -2.1121 H 0 0 0 0 0 0 5.5978 -5.6808 -2.5008 H 0 0 0 0 0 0 7.9054 -4.9985 -2.1311 H 0 0 0 0 0 0 8.3291 -8.0329 0.9169 H 0 0 0 0 0 0 5.9896 -8.7236 0.5470 H 0 0 0 0 0 0 10.2178 -5.3381 -2.0893 H 0 0 0 0 0 0 9.6867 -4.1728 -0.8716 H 0 0 0 0 0 0 11.7129 -2.8083 -1.2142 H 0 0 0 0 0 0 14.0878 -2.4546 -0.5812 H 0 0 0 0 0 0 15.4189 -4.3312 0.3684 H 0 0 0 0 0 0 14.3687 -6.5669 0.6800 H 0 0 0 0 0 0 11.9945 -6.9260 0.0485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 16 22 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 20 21 2 0 0 0 20 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01324197 > 23.896 > 7.1782e-05 > 1 $$$$ ZINC01341141 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.0902 -0.0268 -0.3728 C 0 0 0 0 0 0 -3.2130 1.2145 -0.2018 C 0 0 0 0 0 0 -1.8662 0.7880 -0.0503 O 0 0 0 0 0 0 -0.8851 1.7481 0.1128 C 0 0 0 0 0 0 -1.1372 3.1403 0.1539 C 0 0 0 0 0 0 -0.0768 4.0605 0.3273 C 0 0 0 0 0 0 1.2481 3.5955 0.4616 C 0 0 0 0 0 0 1.5005 2.2033 0.4209 C 0 0 0 0 0 0 0.4396 1.2834 0.2468 C 0 0 0 0 0 0 0.5978 -0.1269 0.1927 N 0 0 0 0 0 0 1.6870 -0.8980 0.3298 C 0 0 0 0 0 0 2.8403 -0.4835 0.4332 O 0 0 0 0 0 0 1.4141 -2.3736 0.2499 C 0 0 0 0 0 0 0.2249 -2.9296 0.7754 C 0 0 0 0 0 0 -0.0056 -4.3176 0.7007 C 0 0 0 0 0 0 0.9437 -5.1830 0.1133 C 0 0 0 0 0 0 2.1366 -4.6221 -0.3940 C 0 0 0 0 0 0 2.3727 -3.2352 -0.3231 C 0 0 0 0 0 0 0.6985 -6.6359 0.0385 C 0 0 0 0 0 0 1.7311 -7.5601 0.3170 C 0 0 0 0 0 0 1.4997 -8.9479 0.2471 C 0 0 0 0 0 0 0.2266 -9.4323 -0.1050 C 0 0 0 0 0 0 -0.8118 -8.5254 -0.3857 C 0 0 0 0 0 0 -0.5749 -7.1386 -0.3132 C 0 0 0 0 0 0 2.2291 4.5552 0.6268 O 0 0 0 0 0 0 3.5787 4.1318 0.7567 C 0 0 0 0 0 0 4.4540 5.3757 0.9183 C 0 0 0 0 0 0 -0.2348 5.4711 0.3811 N 0 0 0 0 0 0 -1.3264 6.2453 0.2647 C 0 0 0 0 0 0 -2.4721 5.8189 0.1312 O 0 0 0 0 0 0 -1.1051 7.7065 0.3595 C 0 0 0 0 0 0 -2.0123 8.7217 0.5250 C 0 0 0 0 0 0 -1.4124 10.0162 0.5557 C 0 0 0 0 0 0 -0.0503 9.9754 0.4057 C 0 0 0 0 0 0 0.5240 8.3396 0.2183 S 0 0 0 0 0 0 -3.7916 -0.5982 -1.2519 H 0 0 0 0 0 0 -4.0156 -0.6811 0.4959 H 0 0 0 0 0 0 -5.1373 0.2511 -0.4939 H 0 0 0 0 0 0 -3.5380 1.7750 0.6764 H 0 0 0 0 0 0 -3.3143 1.8586 -1.0769 H 0 0 0 0 0 0 -2.1457 3.5018 0.0531 H 0 0 0 0 0 0 2.5093 1.8427 0.5224 H 0 0 0 0 0 0 -0.2669 -0.6250 0.0451 H 0 0 0 0 0 0 -0.5152 -2.3034 1.2527 H 0 0 0 0 0 0 -0.9169 -4.7236 1.1153 H 0 0 0 0 0 0 2.8805 -5.2589 -0.8502 H 0 0 0 0 0 0 3.2952 -2.8286 -0.7144 H 0 0 0 0 0 0 2.7114 -7.2036 0.5977 H 0 0 0 0 0 0 2.2999 -9.6399 0.4660 H 0 0 0 0 0 0 0.0472 -10.4965 -0.1596 H 0 0 0 0 0 0 -1.7904 -8.8923 -0.6591 H 0 0 0 0 0 0 -1.3797 -6.4550 -0.5406 H 0 0 0 0 0 0 3.6947 3.4855 1.6283 H 0 0 0 0 0 0 3.8921 3.5751 -0.1280 H 0 0 0 0 0 0 4.3627 6.0326 0.0531 H 0 0 0 0 0 0 4.1665 5.9432 1.8036 H 0 0 0 0 0 0 5.5040 5.1018 1.0220 H 0 0 0 0 0 0 0.6358 5.9655 0.5120 H 0 0 0 0 0 0 -3.0776 8.5684 0.6230 H 0 0 0 0 0 0 -1.9958 10.9173 0.6824 H 0 0 0 0 0 0 0.6484 10.8002 0.3884 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 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 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 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 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 M END > ZINC01341141 > 10.3915 > 5.38658e-05 > 1 $$$$ ZINC01355481 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 5.8673 -11.0577 1.0110 C 0 0 0 0 0 0 5.4135 -9.5954 1.1719 C 0 0 0 0 0 0 6.5958 -8.6305 0.8931 C 0 0 0 0 0 0 7.3246 -8.8374 -0.0824 O 0 0 0 0 0 0 6.7292 -7.5279 1.6670 N 0 0 0 0 0 0 5.7669 -7.2383 2.6865 C 0 0 0 0 0 0 5.6913 -5.9740 3.3193 C 0 0 0 0 0 0 4.6802 -5.6932 4.2634 C 0 0 0 0 0 0 3.8093 -6.7272 4.6654 C 0 0 0 0 0 0 3.9041 -8.0027 4.0785 C 0 0 0 0 0 0 4.8593 -8.2495 3.0759 C 0 0 0 0 0 0 4.9308 -9.4995 2.5159 O 0 0 0 0 0 0 4.5470 -4.3277 4.8841 C 0 0 0 0 0 0 4.5740 -4.2478 6.1123 O 0 0 0 0 0 0 4.3730 -3.2460 4.0755 N 0 0 0 0 0 0 4.1602 -3.2980 2.6154 C 0 0 0 0 0 0 2.8043 -3.9186 2.2239 C 0 0 0 0 0 0 2.6938 -4.1062 0.7248 C 0 0 0 0 0 0 1.9722 -3.1852 -0.0622 C 0 0 0 0 0 0 1.8854 -3.3664 -1.4566 C 0 0 0 0 0 0 2.5180 -4.4676 -2.0660 C 0 0 0 0 0 0 3.2383 -5.3887 -1.2815 C 0 0 0 0 0 0 3.3283 -5.2064 0.1116 C 0 0 0 0 0 0 4.2088 -1.9030 4.6532 C 0 0 0 0 0 0 2.7514 -1.5389 4.8904 C 0 0 0 0 0 0 2.0699 -0.7171 3.9674 C 0 0 0 0 0 0 0.7141 -0.3954 4.1714 C 0 0 0 0 0 0 0.0339 -0.8928 5.2996 C 0 0 0 0 0 0 0.7106 -1.7117 6.2239 C 0 0 0 0 0 0 2.0661 -2.0342 6.0200 C 0 0 0 0 0 0 7.8715 -6.6250 1.4253 C 0 0 0 0 0 0 7.4812 -5.4696 0.5019 C 0 0 0 0 0 0 7.4314 -4.3282 0.9548 O 0 0 0 0 0 0 7.2148 -5.8105 -0.7710 N 0 0 0 0 0 0 6.7635 -5.0075 -1.8528 C 0 0 0 0 0 0 6.2273 -3.7053 -1.7009 C 0 0 0 0 0 0 5.7720 -2.9887 -2.8244 C 0 0 0 0 0 0 5.8433 -3.5629 -4.1071 C 0 0 0 0 0 0 6.3683 -4.8590 -4.2652 C 0 0 0 0 0 0 6.8227 -5.5778 -3.1426 C 0 0 0 0 0 0 4.2495 -9.2918 0.2094 C 0 0 0 0 0 0 5.0553 -11.7481 1.2394 H 0 0 0 0 0 0 6.2016 -11.2665 -0.0061 H 0 0 0 0 0 0 6.6931 -11.2893 1.6845 H 0 0 0 0 0 0 6.3864 -5.1851 3.0789 H 0 0 0 0 0 0 3.0606 -6.5369 5.4220 H 0 0 0 0 0 0 3.2324 -8.7907 4.3867 H 0 0 0 0 0 0 4.9759 -3.8220 2.1245 H 0 0 0 0 0 0 4.2065 -2.2967 2.1865 H 0 0 0 0 0 0 1.9848 -3.2920 2.5783 H 0 0 0 0 0 0 2.6562 -4.8923 2.6891 H 0 0 0 0 0 0 1.4859 -2.3374 0.3986 H 0 0 0 0 0 0 1.3352 -2.6590 -2.0595 H 0 0 0 0 0 0 2.4590 -4.6019 -3.1363 H 0 0 0 0 0 0 3.7343 -6.2250 -1.7516 H 0 0 0 0 0 0 3.8925 -5.9064 0.7099 H 0 0 0 0 0 0 4.7458 -1.8149 5.5999 H 0 0 0 0 0 0 4.6758 -1.1550 4.0116 H 0 0 0 0 0 0 2.5822 -0.3346 3.0964 H 0 0 0 0 0 0 0.1952 0.2333 3.4623 H 0 0 0 0 0 0 -1.0060 -0.6458 5.4569 H 0 0 0 0 0 0 0.1908 -2.0935 7.0907 H 0 0 0 0 0 0 2.5775 -2.6643 6.7344 H 0 0 0 0 0 0 8.2379 -6.2274 2.3719 H 0 0 0 0 0 0 8.7333 -7.1444 1.0025 H 0 0 0 0 0 0 7.3754 -6.7860 -0.9881 H 0 0 0 0 0 0 6.1333 -3.2396 -0.7318 H 0 0 0 0 0 0 5.3581 -1.9993 -2.6957 H 0 0 0 0 0 0 5.4916 -3.0109 -4.9668 H 0 0 0 0 0 0 6.4216 -5.3030 -5.2485 H 0 0 0 0 0 0 7.2198 -6.5727 -3.2838 H 0 0 0 0 0 0 3.8761 -8.2762 0.3394 H 0 0 0 0 0 0 4.5558 -9.3999 -0.8319 H 0 0 0 0 0 0 3.4133 -9.9696 0.3810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 2 0 0 0 3 5 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 45 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 15 24 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 M END > ZINC01355481 > 24.2041 > 0.000122273 > 1 $$$$ ZINC01414792 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -2.7439 0.4746 -1.3420 C 0 0 0 0 0 0 -1.5027 1.2633 -1.6005 C 0 0 0 0 0 0 -0.4176 1.4712 -0.7848 C 0 0 0 0 0 0 0.4948 2.3087 -1.5171 C 0 0 0 0 0 0 1.7605 2.8751 -1.2434 C 0 0 0 0 0 0 2.4348 3.6849 -2.1800 C 0 0 0 0 0 0 1.8304 3.9387 -3.4368 C 0 0 0 0 0 0 0.5712 3.3882 -3.7408 C 0 0 0 0 0 0 -0.0801 2.5872 -2.7883 C 0 0 0 0 0 0 -1.2923 1.9301 -2.7966 N 0 0 0 0 0 0 -1.9500 1.9229 -3.5609 H 0 0 0 0 0 0 3.6593 4.1811 -1.7926 O 0 0 0 0 0 0 4.3811 4.9990 -2.7059 C 0 0 0 0 0 0 5.7021 5.4801 -2.1310 C 0 0 0 0 0 0 5.8943 5.5593 -0.7348 C 0 0 0 0 0 0 7.1170 6.0237 -0.2114 C 0 0 0 0 0 0 8.1520 6.4169 -1.0817 C 0 0 0 0 0 0 7.9627 6.3474 -2.4755 C 0 0 0 0 0 0 6.7397 5.8827 -2.9984 C 0 0 0 0 0 0 -0.2224 0.9411 0.6031 C 0 0 0 0 0 0 -0.5175 2.0081 1.6634 C 0 0 0 0 0 0 -0.3025 1.4501 2.9842 N 0 0 0 0 0 0 -0.5125 2.1690 4.0222 C 0 0 0 0 0 0 -0.3114 1.6064 5.4301 C 0 0 1 0 0 0 1.1278 1.1219 5.6263 C 0 0 0 0 0 0 1.9809 1.9722 5.9020 O 0 0 0 0 0 0 1.4286 -0.1923 5.4797 N 0 0 0 0 0 0 0.4815 -1.1688 5.3766 C 0 0 0 0 0 0 0.8129 -2.3464 5.2068 O 0 0 0 0 0 0 -0.8325 -0.8393 5.5396 N 0 0 0 0 0 0 -1.2660 0.4374 5.6855 C 0 0 0 0 0 0 -2.4282 0.7132 6.0030 O 0 0 0 0 0 0 -1.8125 -1.9429 5.5968 C 0 0 0 0 0 0 2.8457 -0.6083 5.4727 C 0 0 0 0 0 0 -0.9529 3.5823 3.9987 C 0 0 0 0 0 0 -0.0249 4.6150 3.7445 C 0 0 0 0 0 0 -0.4432 5.9601 3.7345 C 0 0 0 0 0 0 -1.7915 6.2797 3.9851 C 0 0 0 0 0 0 -2.7206 5.2544 4.2473 C 0 0 0 0 0 0 -2.3015 3.9094 4.2561 C 0 0 0 0 0 0 -3.1624 0.7229 -0.3662 H 0 0 0 0 0 0 -3.5097 0.6713 -2.0924 H 0 0 0 0 0 0 -2.5291 -0.5944 -1.3507 H 0 0 0 0 0 0 2.2242 2.6805 -0.2891 H 0 0 0 0 0 0 2.3121 4.5519 -4.1832 H 0 0 0 0 0 0 0.1126 3.5828 -4.6976 H 0 0 0 0 0 0 4.5826 4.4387 -3.6204 H 0 0 0 0 0 0 3.7913 5.8784 -2.9688 H 0 0 0 0 0 0 5.1028 5.2609 -0.0621 H 0 0 0 0 0 0 7.2593 6.0775 0.8582 H 0 0 0 0 0 0 9.0898 6.7725 -0.6800 H 0 0 0 0 0 0 8.7556 6.6508 -3.1437 H 0 0 0 0 0 0 6.6000 5.8338 -4.0685 H 0 0 0 0 0 0 -0.8575 0.0706 0.7702 H 0 0 0 0 0 0 0.8027 0.5866 0.7180 H 0 0 0 0 0 0 0.1341 2.8681 1.4943 H 0 0 0 0 0 0 -1.5471 2.3553 1.5494 H 0 0 0 0 0 0 -0.5126 2.3805 6.1719 H 0 0 0 0 0 0 -1.6907 -2.6140 4.7445 H 0 0 0 0 0 0 -1.6655 -2.5289 6.5050 H 0 0 0 0 0 0 -2.8554 -1.6232 5.5809 H 0 0 0 0 0 0 3.0832 -1.1480 6.3903 H 0 0 0 0 0 0 3.0527 -1.2731 4.6320 H 0 0 0 0 0 0 3.5562 0.2149 5.3845 H 0 0 0 0 0 0 1.0123 4.3745 3.5546 H 0 0 0 0 0 0 0.2713 6.7462 3.5353 H 0 0 0 0 0 0 -2.1126 7.3117 3.9776 H 0 0 0 0 0 0 -3.7550 5.4991 4.4422 H 0 0 0 0 0 0 -3.0198 3.1266 4.4596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 35 1 0 0 0 23 24 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC01414792 > 8.15098 > 7.60472e-05 > 1 > 24_ANR_23_25_31_58 $$$$ ZINC01433965 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.3033 -0.2771 -0.9511 C 0 0 0 0 0 0 0.8418 0.2998 0.3438 C 0 0 0 0 0 0 1.0363 1.6920 0.4609 C 0 0 0 0 0 0 1.5357 2.2393 1.6565 C 0 0 0 0 0 0 1.8417 1.3945 2.7384 C 0 0 0 0 0 0 1.6491 0.0043 2.6259 C 0 0 0 0 0 0 1.1464 -0.5580 1.4253 C 0 0 0 0 0 0 0.9311 -1.9070 1.2407 O 0 0 0 0 0 0 1.2511 -2.7965 2.3115 C 0 0 0 0 0 0 0.9504 -4.2374 1.8933 C 0 0 0 0 0 0 1.1993 -5.1624 2.6642 O 0 0 0 0 0 0 0.4185 -4.4035 0.6735 N 0 0 0 0 0 0 0.0967 -5.5993 0.1213 N 0 0 0 0 0 0 -0.3633 -5.5846 -1.0778 C 0 0 0 0 0 0 -0.7194 -6.7877 -1.7873 C 0 0 0 0 0 0 -1.1545 -6.9743 -3.0758 C 0 0 0 0 0 0 -1.3075 -8.3795 -3.2592 C 0 0 0 0 0 0 -0.9624 -8.9168 -2.0567 C 0 0 0 0 0 0 -0.6144 -7.9850 -1.1405 O 0 0 0 0 0 0 -0.8988 -10.6389 -1.7019 S 0 0 0 0 0 0 -0.8953 -10.7811 0.1199 C 0 0 0 0 0 0 0.3039 -10.1537 0.8372 C 0 0 0 0 0 0 0.2414 -9.9717 2.0504 O 0 0 0 0 0 0 1.3873 -9.8872 0.0884 N 0 0 0 0 0 0 2.5335 -9.1258 0.4340 C 0 0 0 0 0 0 2.4994 -8.0966 1.4039 C 0 0 0 0 0 0 3.6502 -7.3325 1.6710 C 0 0 0 0 0 0 4.8455 -7.5817 0.9686 C 0 0 0 0 0 0 5.9999 -6.8170 1.2334 C 0 0 0 0 0 0 7.1912 -7.0685 0.5251 C 0 0 0 0 0 0 7.2311 -8.0841 -0.4501 C 0 0 0 0 0 0 6.0798 -8.8504 -0.7190 C 0 0 0 0 0 0 4.8843 -8.6033 -0.0121 C 0 0 0 0 0 0 3.7277 -9.3653 -0.2785 C 0 0 0 0 0 0 -0.6376 -0.7963 -0.7679 H 0 0 0 0 0 0 0.1236 0.5010 -1.6931 H 0 0 0 0 0 0 1.0153 -0.9884 -1.3699 H 0 0 0 0 0 0 0.8038 2.3481 -0.3654 H 0 0 0 0 0 0 1.6838 3.3062 1.7436 H 0 0 0 0 0 0 2.2251 1.8130 3.6576 H 0 0 0 0 0 0 1.8960 -0.6072 3.4801 H 0 0 0 0 0 0 2.3086 -2.7256 2.5698 H 0 0 0 0 0 0 0.6588 -2.5639 3.1976 H 0 0 0 0 0 0 0.2634 -3.5740 0.1189 H 0 0 0 0 0 0 -0.4949 -4.6463 -1.6185 H 0 0 0 0 0 0 -1.3238 -6.1951 -3.8042 H 0 0 0 0 0 0 -1.6151 -8.9200 -4.1425 H 0 0 0 0 0 0 -1.8041 -10.3171 0.5041 H 0 0 0 0 0 0 -0.9417 -11.8357 0.3906 H 0 0 0 0 0 0 1.3351 -10.2208 -0.8616 H 0 0 0 0 0 0 1.5914 -7.8612 1.9423 H 0 0 0 0 0 0 3.5967 -6.5497 2.4137 H 0 0 0 0 0 0 5.9750 -6.0375 1.9809 H 0 0 0 0 0 0 8.0747 -6.4822 0.7317 H 0 0 0 0 0 0 8.1459 -8.2767 -0.9914 H 0 0 0 0 0 0 6.1204 -9.6279 -1.4676 H 0 0 0 0 0 0 3.7621 -10.1396 -1.0302 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 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 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 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 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 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 34 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 M END > ZINC01433965 > 10.8215 > 0.000105728 > 1 $$$$ ZINC01439665 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 15.7580 -10.1458 -3.5083 C 0 0 0 0 0 0 14.6477 -9.1175 -3.2859 C 0 0 0 0 0 0 15.0617 -8.2287 -2.2590 O 0 0 0 0 0 0 14.2061 -7.2155 -1.8854 C 0 0 0 0 0 0 14.6437 -6.3578 -0.8584 C 0 0 0 0 0 0 13.8387 -5.2938 -0.4089 C 0 0 0 0 0 0 12.5653 -5.0711 -0.9836 C 0 0 0 0 0 0 12.1274 -5.9236 -2.0182 C 0 0 0 0 0 0 12.9347 -6.9873 -2.4656 C 0 0 0 0 0 0 11.6928 -4.0158 -0.6022 N 0 0 0 0 0 0 11.7317 -3.1936 0.4614 C 0 0 0 0 0 0 12.5872 -3.2297 1.3415 O 0 0 0 0 0 0 10.6131 -2.1556 0.5620 C 0 0 0 0 0 0 9.3351 -2.2763 -0.7390 S 0 0 0 0 0 0 8.2860 -0.9569 -0.2182 C 0 0 0 0 0 0 8.5261 -0.1283 0.8047 N 0 0 0 0 0 0 7.4471 0.7487 0.8573 N 0 0 0 0 0 0 6.6317 0.3870 -0.1394 C 0 0 0 0 0 0 7.1273 -0.6573 -0.8219 N 0 0 0 0 0 0 6.5528 -1.2974 -1.9392 C 0 0 0 0 0 0 5.4912 -2.2075 -1.7653 C 0 0 0 0 0 0 4.9078 -2.8353 -2.8826 C 0 0 0 0 0 0 5.3855 -2.5621 -4.1889 C 0 0 0 0 0 0 6.4517 -1.6543 -4.3484 C 0 0 0 0 0 0 7.0348 -1.0216 -3.2342 C 0 0 0 0 0 0 4.8756 -3.1289 -5.3354 O 0 0 0 0 0 0 3.7819 -4.0263 -5.2106 C 0 0 0 0 0 0 5.3360 1.0586 -0.4726 C 0 0 0 0 0 0 4.2980 0.1365 -0.1654 O 0 0 0 0 0 0 3.0057 0.4799 -0.4917 C 0 0 0 0 0 0 2.0155 -0.5001 -0.2791 C 0 0 0 0 0 0 0.6662 -0.2411 -0.5875 C 0 0 0 0 0 0 0.2930 1.0096 -1.1131 C 0 0 0 0 0 0 1.2712 1.9986 -1.3269 C 0 0 0 0 0 0 2.6211 1.7389 -1.0182 C 0 0 0 0 0 0 16.6868 -9.6579 -3.8044 H 0 0 0 0 0 0 15.9530 -10.7113 -2.5969 H 0 0 0 0 0 0 15.4853 -10.8533 -4.2912 H 0 0 0 0 0 0 13.7269 -9.6282 -2.9996 H 0 0 0 0 0 0 14.4637 -8.5705 -4.2119 H 0 0 0 0 0 0 15.6129 -6.5175 -0.4095 H 0 0 0 0 0 0 14.2277 -4.6615 0.3744 H 0 0 0 0 0 0 11.1621 -5.7727 -2.4786 H 0 0 0 0 0 0 12.5545 -7.6142 -3.2569 H 0 0 0 0 0 0 10.8881 -3.8643 -1.1933 H 0 0 0 0 0 0 11.0660 -1.1640 0.5309 H 0 0 0 0 0 0 10.1399 -2.2589 1.5392 H 0 0 0 0 0 0 5.1143 -2.4192 -0.7748 H 0 0 0 0 0 0 4.0932 -3.5214 -2.7096 H 0 0 0 0 0 0 6.8232 -1.4417 -5.3403 H 0 0 0 0 0 0 7.8508 -0.3284 -3.3788 H 0 0 0 0 0 0 4.0505 -4.9022 -4.6186 H 0 0 0 0 0 0 2.9147 -3.5386 -4.7632 H 0 0 0 0 0 0 3.4886 -4.3757 -6.2005 H 0 0 0 0 0 0 5.3350 1.3256 -1.5305 H 0 0 0 0 0 0 5.2357 1.9688 0.1205 H 0 0 0 0 0 0 2.2957 -1.4614 0.1261 H 0 0 0 0 0 0 -0.0819 -1.0020 -0.4184 H 0 0 0 0 0 0 -0.7423 1.2111 -1.3490 H 0 0 0 0 0 0 0.9851 2.9606 -1.7269 H 0 0 0 0 0 0 3.3382 2.5263 -1.1921 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 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 18 28 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 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 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC01439665 > 12.3563 > 8.47827e-05 > 1 $$$$ ZINC01439666 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.9170 -4.3879 -4.7333 C 0 0 0 0 0 0 5.0145 -3.5091 -4.9337 O 0 0 0 0 0 0 5.5276 -2.8498 -3.8392 C 0 0 0 0 0 0 6.6008 -1.9671 -4.0743 C 0 0 0 0 0 0 7.1886 -1.2467 -3.0174 C 0 0 0 0 0 0 6.7041 -1.4077 -1.7041 C 0 0 0 0 0 0 5.6347 -2.2906 -1.4546 C 0 0 0 0 0 0 5.0467 -3.0065 -2.5151 C 0 0 0 0 0 0 7.2874 -0.6844 -0.6437 N 0 0 0 0 0 0 6.8088 0.4210 -0.0514 C 0 0 0 0 0 0 7.6298 0.8506 0.9136 N 0 0 0 0 0 0 8.6940 -0.0457 0.9366 N 0 0 0 0 0 0 8.4398 -0.9523 -0.0140 C 0 0 0 0 0 0 9.4658 -2.3267 -0.4232 S 0 0 0 0 0 0 10.6478 -2.2257 0.9670 C 0 0 0 0 0 0 11.6900 -3.3441 0.9933 C 0 0 0 0 0 0 12.3771 -3.4982 1.9997 O 0 0 0 0 0 0 11.7791 -4.0989 -0.1146 N 0 0 0 0 0 0 12.6022 -5.2254 -0.3972 C 0 0 0 0 0 0 13.8367 -5.4353 0.2640 C 0 0 0 0 0 0 14.6445 -6.5405 -0.0577 C 0 0 0 0 0 0 14.2365 -7.4465 -1.0512 C 0 0 0 0 0 0 13.0176 -7.2488 -1.7288 C 0 0 0 0 0 0 12.1920 -6.1374 -1.4082 C 0 0 0 0 0 0 10.9701 -5.9746 -2.1090 C 0 0 0 0 0 0 10.5848 -6.8916 -3.1058 C 0 0 0 0 0 0 11.4119 -7.9856 -3.4165 C 0 0 0 0 0 0 12.6256 -8.1641 -2.7280 C 0 0 0 0 0 0 5.5244 1.0832 -0.4417 C 0 0 0 0 0 0 4.4719 0.2031 -0.0681 O 0 0 0 0 0 0 3.1859 0.5383 -0.4265 C 0 0 0 0 0 0 2.1810 -0.4086 -0.1440 C 0 0 0 0 0 0 0.8368 -0.1553 -0.4782 C 0 0 0 0 0 0 0.4836 1.0563 -1.1005 C 0 0 0 0 0 0 1.4767 2.0122 -1.3848 C 0 0 0 0 0 0 2.8215 1.7582 -1.0502 C 0 0 0 0 0 0 3.6228 -4.8199 -5.6898 H 0 0 0 0 0 0 4.1814 -5.2108 -4.0678 H 0 0 0 0 0 0 3.0516 -3.8599 -4.3304 H 0 0 0 0 0 0 6.9748 -1.8430 -5.0802 H 0 0 0 0 0 0 8.0110 -0.5757 -3.2194 H 0 0 0 0 0 0 5.2563 -2.4149 -0.4499 H 0 0 0 0 0 0 4.2268 -3.6691 -2.2851 H 0 0 0 0 0 0 11.1713 -1.2698 0.9294 H 0 0 0 0 0 0 10.0959 -2.2505 1.9075 H 0 0 0 0 0 0 11.0898 -3.8700 -0.8147 H 0 0 0 0 0 0 14.1909 -4.7513 1.0206 H 0 0 0 0 0 0 15.5818 -6.6887 0.4583 H 0 0 0 0 0 0 14.8657 -8.2912 -1.2916 H 0 0 0 0 0 0 10.3026 -5.1543 -1.8953 H 0 0 0 0 0 0 9.6504 -6.7559 -3.6314 H 0 0 0 0 0 0 11.1153 -8.6894 -4.1807 H 0 0 0 0 0 0 13.2546 -9.0082 -2.9707 H 0 0 0 0 0 0 5.5309 1.2665 -1.5172 H 0 0 0 0 0 0 5.4356 2.0384 0.0781 H 0 0 0 0 0 0 2.4459 -1.3397 0.3353 H 0 0 0 0 0 0 0.0772 -0.8904 -0.2549 H 0 0 0 0 0 0 -0.5478 1.2534 -1.3564 H 0 0 0 0 0 0 1.2059 2.9444 -1.8591 H 0 0 0 0 0 0 3.5505 2.5197 -1.2805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 12 13 2 0 0 0 13 14 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 17 2 0 0 0 16 18 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 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01439666 > 19.8065 > 0.000118262 > 1 $$$$ ZINC01441772 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.1317 1.5984 0.3236 C 0 0 0 0 0 0 -6.1735 0.5817 0.5773 O 0 0 0 0 0 0 -4.8391 0.9000 0.4564 C 0 0 0 0 0 0 -3.9121 -0.1308 0.7011 C 0 0 0 0 0 0 -2.5267 0.1002 0.6050 C 0 0 0 0 0 0 -2.0408 1.3816 0.2531 C 0 0 0 0 0 0 -2.9675 2.4175 0.0128 C 0 0 0 0 0 0 -4.3524 2.1835 0.1103 C 0 0 0 0 0 0 -0.6630 1.7201 0.1579 N 0 0 0 0 0 0 0.4373 0.9402 0.1704 C 0 0 0 0 0 0 0.3869 -0.2860 0.2155 O 0 0 0 0 0 0 1.7028 1.6794 0.1386 C 0 0 0 0 0 0 2.8777 1.0489 0.3167 C 0 0 0 0 0 0 4.1558 1.7458 0.3184 C 0 0 0 0 0 0 5.1999 1.1366 0.0903 O 0 0 0 0 0 0 4.1574 3.0856 0.5898 N 0 0 0 0 0 0 3.0142 3.8442 0.9171 C 0 0 0 0 0 0 3.0898 4.7416 1.8515 N 0 0 0 0 0 0 1.8810 5.4721 2.1937 C 0 0 0 0 0 0 1.0148 4.6734 3.1923 C 0 0 0 0 0 0 -0.4312 5.1349 3.2136 C 0 0 0 0 0 0 -0.7511 6.4701 3.5388 C 0 0 0 0 0 0 -2.0944 6.8941 3.5459 C 0 0 0 0 0 0 -3.1234 5.9849 3.2329 C 0 0 0 0 0 0 -2.8091 4.6496 2.9158 C 0 0 0 0 0 0 -1.4666 4.2253 2.9066 C 0 0 0 0 0 0 1.5627 3.4279 -0.1114 S 0 0 0 0 0 0 5.4462 3.8124 0.5893 C 0 0 0 0 0 0 6.2285 3.6231 1.9034 C 0 0 0 0 0 0 7.5327 4.3948 1.8939 C 0 0 0 0 0 0 8.7016 3.8009 1.3743 C 0 0 0 0 0 0 9.9125 4.5202 1.3590 C 0 0 0 0 0 0 9.9577 5.8351 1.8617 C 0 0 0 0 0 0 8.7910 6.4313 2.3787 C 0 0 0 0 0 0 7.5797 5.7127 2.3942 C 0 0 0 0 0 0 -7.0239 2.4306 1.0205 H 0 0 0 0 0 0 -7.0574 1.9701 -0.6993 H 0 0 0 0 0 0 -8.1334 1.1886 0.4529 H 0 0 0 0 0 0 -4.2698 -1.1140 0.9696 H 0 0 0 0 0 0 -1.8642 -0.7253 0.8154 H 0 0 0 0 0 0 -2.6270 3.4094 -0.2470 H 0 0 0 0 0 0 -5.0213 3.0074 -0.0839 H 0 0 0 0 0 0 -0.4741 2.7038 0.0568 H 0 0 0 0 0 0 2.8958 -0.0234 0.4582 H 0 0 0 0 0 0 2.1509 6.4323 2.6348 H 0 0 0 0 0 0 1.3017 5.7343 1.3061 H 0 0 0 0 0 0 1.0314 3.6082 2.9592 H 0 0 0 0 0 0 1.4305 4.7618 4.1971 H 0 0 0 0 0 0 0.0304 7.1746 3.7853 H 0 0 0 0 0 0 -2.3358 7.9171 3.7962 H 0 0 0 0 0 0 -4.1537 6.3101 3.2442 H 0 0 0 0 0 0 -3.5981 3.9473 2.6864 H 0 0 0 0 0 0 -1.2432 3.1943 2.6719 H 0 0 0 0 0 0 6.0602 3.4810 -0.2505 H 0 0 0 0 0 0 5.2938 4.8784 0.4084 H 0 0 0 0 0 0 5.6304 3.9494 2.7551 H 0 0 0 0 0 0 6.4468 2.5675 2.0716 H 0 0 0 0 0 0 8.6714 2.7931 0.9844 H 0 0 0 0 0 0 10.8063 4.0623 0.9609 H 0 0 0 0 0 0 10.8869 6.3862 1.8499 H 0 0 0 0 0 0 8.8249 7.4402 2.7633 H 0 0 0 0 0 0 6.6869 6.1759 2.7895 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 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 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 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 28 1 0 0 0 17 18 2 0 0 0 17 27 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 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC01441772 > 8.80391 > 8.44983e-05 > 1 $$$$ ZINC01441773 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -13.8583 -4.9987 4.4771 C 0 0 0 0 0 0 -12.9904 -4.3354 5.3842 O 0 0 0 0 0 0 -11.7180 -4.0245 4.9585 C 0 0 0 0 0 0 -10.8750 -3.3807 5.8840 C 0 0 0 0 0 0 -9.5575 -3.0240 5.5392 C 0 0 0 0 0 0 -9.0538 -3.3162 4.2500 C 0 0 0 0 0 0 -9.9000 -3.9495 3.3160 C 0 0 0 0 0 0 -11.2174 -4.3055 3.6641 C 0 0 0 0 0 0 -7.7453 -2.9713 3.8128 N 0 0 0 0 0 0 -6.6412 -2.6901 4.5334 C 0 0 0 0 0 0 -6.6267 -2.7178 5.7618 O 0 0 0 0 0 0 -5.4542 -2.3643 3.7365 C 0 0 0 0 0 0 -4.2910 -2.0508 4.3441 C 0 0 0 0 0 0 -3.0654 -1.7694 3.6095 C 0 0 0 0 0 0 -1.9663 -1.8371 4.1570 O 0 0 0 0 0 0 -3.1755 -1.5118 2.2755 N 0 0 0 0 0 0 -4.3879 -1.1539 1.6522 C 0 0 0 0 0 0 -4.5665 -0.0785 0.9465 N 0 0 0 0 0 0 -3.5519 0.9622 0.8780 C 0 0 0 0 0 0 -4.2271 2.3235 0.6651 C 0 0 0 0 0 0 -3.2136 3.4479 0.5727 C 0 0 0 0 0 0 -2.6804 3.8204 -0.6791 C 0 0 0 0 0 0 -1.7328 4.8591 -0.7632 C 0 0 0 0 0 0 -1.3146 5.5280 0.4035 C 0 0 0 0 0 0 -1.8442 5.1576 1.6547 C 0 0 0 0 0 0 -2.7919 4.1192 1.7398 C 0 0 0 0 0 0 -5.6798 -2.3859 1.9676 S 0 0 0 0 0 0 -1.9896 -1.6631 1.4053 C 0 0 0 0 0 0 -1.5398 -3.1316 1.2703 C 0 0 0 0 0 0 -0.3607 -3.2698 0.3285 C 0 0 0 0 0 0 -0.5699 -3.5569 -1.0369 C 0 0 0 0 0 0 0.5291 -3.6765 -1.9098 C 0 0 0 0 0 0 1.8393 -3.5082 -1.4212 C 0 0 0 0 0 0 2.0505 -3.2193 -0.0591 C 0 0 0 0 0 0 0.9523 -3.0997 0.8145 C 0 0 0 0 0 0 -14.0492 -4.3910 3.5916 H 0 0 0 0 0 0 -13.4545 -5.9654 4.1734 H 0 0 0 0 0 0 -14.8163 -5.1805 4.9642 H 0 0 0 0 0 0 -11.2457 -3.1549 6.8730 H 0 0 0 0 0 0 -8.9582 -2.5195 6.2821 H 0 0 0 0 0 0 -9.5464 -4.1766 2.3212 H 0 0 0 0 0 0 -11.8255 -4.7936 2.9184 H 0 0 0 0 0 0 -7.6073 -2.9787 2.8158 H 0 0 0 0 0 0 -4.2303 -2.0540 5.4242 H 0 0 0 0 0 0 -2.8780 0.7787 0.0403 H 0 0 0 0 0 0 -2.9419 1.0148 1.7827 H 0 0 0 0 0 0 -4.9181 2.5339 1.4826 H 0 0 0 0 0 0 -4.8276 2.3084 -0.2457 H 0 0 0 0 0 0 -2.9943 3.3102 -1.5784 H 0 0 0 0 0 0 -1.3259 5.1422 -1.7231 H 0 0 0 0 0 0 -0.5874 6.3244 0.3388 H 0 0 0 0 0 0 -1.5228 5.6697 2.5501 H 0 0 0 0 0 0 -3.1916 3.8394 2.7039 H 0 0 0 0 0 0 -2.1805 -1.2977 0.3965 H 0 0 0 0 0 0 -1.1717 -1.0526 1.7927 H 0 0 0 0 0 0 -1.2548 -3.5456 2.2386 H 0 0 0 0 0 0 -2.3622 -3.7477 0.9047 H 0 0 0 0 0 0 -1.5715 -3.6847 -1.4210 H 0 0 0 0 0 0 0.3674 -3.8966 -2.9550 H 0 0 0 0 0 0 2.6822 -3.5996 -2.0909 H 0 0 0 0 0 0 3.0550 -3.0884 0.3165 H 0 0 0 0 0 0 1.1206 -2.8744 1.8584 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 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 12 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 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 28 1 0 0 0 17 18 2 0 0 0 17 27 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 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC01441773 > 15.2931 > 5.37664e-05 > 1 $$$$ ZINC01441780 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -8.4323 1.2313 0.1501 C 0 0 0 0 0 0 -7.0263 1.4022 0.1165 O 0 0 0 0 0 0 -6.2311 0.3634 0.4315 C 0 0 0 0 0 0 -6.6599 -0.7449 0.7559 O 0 0 0 0 0 0 -4.7780 0.6945 0.3497 C 0 0 0 0 0 0 -3.8234 -0.2997 0.6584 C 0 0 0 0 0 0 -2.4437 -0.0227 0.5945 C 0 0 0 0 0 0 -1.9901 1.2623 0.2127 C 0 0 0 0 0 0 -2.9424 2.2575 -0.0921 C 0 0 0 0 0 0 -4.3213 1.9793 -0.0267 C 0 0 0 0 0 0 -0.6222 1.6451 0.1460 N 0 0 0 0 0 0 0.5041 0.9085 0.2358 C 0 0 0 0 0 0 0.4966 -0.3152 0.3388 O 0 0 0 0 0 0 1.7424 1.6927 0.2132 C 0 0 0 0 0 0 2.9318 1.1158 0.4625 C 0 0 0 0 0 0 4.1830 1.8596 0.4768 C 0 0 0 0 0 0 5.2561 1.2802 0.3151 O 0 0 0 0 0 0 4.1264 3.2095 0.6844 N 0 0 0 0 0 0 2.9453 3.9392 0.9342 C 0 0 0 0 0 0 2.9544 4.8817 1.8262 N 0 0 0 0 0 0 1.7093 5.5837 2.0887 C 0 0 0 0 0 0 0.8339 4.8034 3.0934 C 0 0 0 0 0 0 -0.6236 5.2252 3.0496 C 0 0 0 0 0 0 -0.9900 6.5597 3.3246 C 0 0 0 0 0 0 -2.3432 6.9473 3.2703 C 0 0 0 0 0 0 -3.3357 6.0024 2.9454 C 0 0 0 0 0 0 -2.9751 4.6678 2.6781 C 0 0 0 0 0 0 -1.6227 4.2797 2.7308 C 0 0 0 0 0 0 1.5489 3.4215 -0.1239 S 0 0 0 0 0 0 5.3875 3.9832 0.6954 C 0 0 0 0 0 0 6.1263 3.8843 2.0441 C 0 0 0 0 0 0 7.4016 4.7030 2.0446 C 0 0 0 0 0 0 8.6098 4.1296 1.5968 C 0 0 0 0 0 0 9.7940 4.8921 1.5906 C 0 0 0 0 0 0 9.7733 6.2299 2.0306 C 0 0 0 0 0 0 8.5673 6.8056 2.4758 C 0 0 0 0 0 0 7.3826 6.0437 2.4822 C 0 0 0 0 0 0 -8.9271 2.1610 -0.1298 H 0 0 0 0 0 0 -8.7459 0.4541 -0.5482 H 0 0 0 0 0 0 -8.7663 0.9547 1.1511 H 0 0 0 0 0 0 -4.1470 -1.2891 0.9516 H 0 0 0 0 0 0 -1.7599 -0.8169 0.8525 H 0 0 0 0 0 0 -2.6269 3.2509 -0.3771 H 0 0 0 0 0 0 -5.0217 2.7658 -0.2683 H 0 0 0 0 0 0 -0.4648 2.6292 0.0041 H 0 0 0 0 0 0 2.9830 0.0526 0.6555 H 0 0 0 0 0 0 1.9298 6.5729 2.4917 H 0 0 0 0 0 0 1.1550 5.7824 1.1692 H 0 0 0 0 0 0 0.8864 3.7303 2.9067 H 0 0 0 0 0 0 1.2144 4.9458 4.1059 H 0 0 0 0 0 0 -0.2366 7.2915 3.5790 H 0 0 0 0 0 0 -2.6204 7.9700 3.4819 H 0 0 0 0 0 0 -4.3738 6.2998 2.9086 H 0 0 0 0 0 0 -3.7363 3.9387 2.4388 H 0 0 0 0 0 0 -1.3639 3.2493 2.5336 H 0 0 0 0 0 0 6.0441 3.6366 -0.1051 H 0 0 0 0 0 0 5.2042 5.0333 0.4586 H 0 0 0 0 0 0 5.4855 4.2271 2.8574 H 0 0 0 0 0 0 6.3756 2.8465 2.2701 H 0 0 0 0 0 0 8.6302 3.1041 1.2551 H 0 0 0 0 0 0 10.7180 4.4498 1.2476 H 0 0 0 0 0 0 10.6819 6.8142 2.0260 H 0 0 0 0 0 0 8.5506 7.8319 2.8124 H 0 0 0 0 0 0 6.4595 6.4911 2.8222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 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 18 30 1 0 0 0 19 20 2 0 0 0 19 29 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 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 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01441780 > 9.244 > 0.000139814 > 1 $$$$ ZINC01441781 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -14.5409 -4.9097 6.9973 C 0 0 0 0 0 0 -13.2695 -4.4763 6.5471 O 0 0 0 0 0 0 -13.0887 -4.2147 5.2401 C 0 0 0 0 0 0 -13.9770 -4.3342 4.3945 O 0 0 0 0 0 0 -11.7020 -3.7661 4.9191 C 0 0 0 0 0 0 -11.3684 -3.4511 3.5831 C 0 0 0 0 0 0 -10.0692 -3.0232 3.2478 C 0 0 0 0 0 0 -9.0776 -2.8928 4.2422 C 0 0 0 0 0 0 -9.4028 -3.2199 5.5800 C 0 0 0 0 0 0 -10.7028 -3.6476 5.9139 C 0 0 0 0 0 0 -7.7855 -2.4753 3.8207 N 0 0 0 0 0 0 -6.7781 -1.9364 4.5360 C 0 0 0 0 0 0 -6.8712 -1.7013 5.7387 O 0 0 0 0 0 0 -5.5705 -1.6313 3.7625 C 0 0 0 0 0 0 -4.5108 -1.0446 4.3568 C 0 0 0 0 0 0 -3.2643 -0.7671 3.6565 C 0 0 0 0 0 0 -2.2189 -0.5697 4.2734 O 0 0 0 0 0 0 -3.2822 -0.8176 2.2945 N 0 0 0 0 0 0 -4.4664 -0.7654 1.5321 C 0 0 0 0 0 0 -4.7045 0.1017 0.5952 N 0 0 0 0 0 0 -3.8149 1.2288 0.3598 C 0 0 0 0 0 0 -4.6208 2.4113 -0.1939 C 0 0 0 0 0 0 -3.7398 3.6142 -0.4711 C 0 0 0 0 0 0 -3.1426 3.7783 -1.7386 C 0 0 0 0 0 0 -2.3176 4.8912 -1.9928 C 0 0 0 0 0 0 -2.0864 5.8431 -0.9810 C 0 0 0 0 0 0 -2.6802 5.6815 0.2857 C 0 0 0 0 0 0 -3.5054 4.5689 0.5408 C 0 0 0 0 0 0 -5.6300 -2.0619 2.0330 S 0 0 0 0 0 0 -2.0130 -0.9927 1.5563 C 0 0 0 0 0 0 -1.3862 -2.3832 1.7812 C 0 0 0 0 0 0 -0.1184 -2.5616 0.9704 C 0 0 0 0 0 0 -0.1679 -3.1619 -0.3053 C 0 0 0 0 0 0 1.0121 -3.3183 -1.0585 C 0 0 0 0 0 0 2.2438 -2.8741 -0.5397 C 0 0 0 0 0 0 2.2954 -2.2725 0.7326 C 0 0 0 0 0 0 1.1161 -2.1158 1.4865 C 0 0 0 0 0 0 -14.8261 -5.8450 6.5138 H 0 0 0 0 0 0 -14.5173 -5.0757 8.0741 H 0 0 0 0 0 0 -15.3046 -4.1607 6.7839 H 0 0 0 0 0 0 -12.1148 -3.5368 2.8054 H 0 0 0 0 0 0 -9.8486 -2.7893 2.2165 H 0 0 0 0 0 0 -8.6699 -3.1581 6.3706 H 0 0 0 0 0 0 -10.9182 -3.8849 6.9458 H 0 0 0 0 0 0 -7.6114 -2.5456 2.8317 H 0 0 0 0 0 0 -4.5481 -0.8093 5.4120 H 0 0 0 0 0 0 -3.0514 0.9614 -0.3717 H 0 0 0 0 0 0 -3.2994 1.5539 1.2663 H 0 0 0 0 0 0 -5.4026 2.6981 0.5108 H 0 0 0 0 0 0 -5.1305 2.1225 -1.1142 H 0 0 0 0 0 0 -3.3131 3.0508 -2.5193 H 0 0 0 0 0 0 -1.8613 5.0143 -2.9643 H 0 0 0 0 0 0 -1.4531 6.6965 -1.1761 H 0 0 0 0 0 0 -2.5021 6.4108 1.0626 H 0 0 0 0 0 0 -3.9553 4.4510 1.5161 H 0 0 0 0 0 0 -2.1529 -0.8798 0.4814 H 0 0 0 0 0 0 -1.3096 -0.2105 1.8483 H 0 0 0 0 0 0 -1.1441 -2.5393 2.8335 H 0 0 0 0 0 0 -2.0954 -3.1666 1.5114 H 0 0 0 0 0 0 -1.1086 -3.5031 -0.7125 H 0 0 0 0 0 0 0.9727 -3.7785 -2.0351 H 0 0 0 0 0 0 3.1488 -2.9937 -1.1175 H 0 0 0 0 0 0 3.2394 -1.9298 1.1310 H 0 0 0 0 0 0 1.1614 -1.6502 2.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 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 18 30 1 0 0 0 19 20 2 0 0 0 19 29 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 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 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01441781 > 15.4297 > 9.92632e-05 > 1 $$$$ ZINC01441790 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.6746 10.3488 -4.1478 C 0 0 0 0 0 0 4.1640 10.3067 -3.9014 C 0 0 0 0 0 0 3.8154 9.0437 -3.3622 O 0 0 0 0 0 0 2.5283 8.7832 -3.0636 C 0 0 0 0 0 0 1.6130 9.5899 -3.2375 O 0 0 0 0 0 0 2.3240 7.4158 -2.5024 C 0 0 0 0 0 0 1.0230 7.0062 -2.1345 C 0 0 0 0 0 0 0.7978 5.7224 -1.6014 C 0 0 0 0 0 0 1.8691 4.8242 -1.4192 C 0 0 0 0 0 0 3.1721 5.2245 -1.7959 C 0 0 0 0 0 0 3.3967 6.5094 -2.3279 C 0 0 0 0 0 0 1.5635 3.5345 -0.9094 N 0 0 0 0 0 0 2.3500 2.6876 -0.2171 C 0 0 0 0 0 0 3.5272 2.9265 0.0432 O 0 0 0 0 0 0 1.6879 1.4474 0.1787 C 0 0 0 0 0 0 2.3955 0.3336 0.4289 C 0 0 0 0 0 0 1.7685 -0.9096 0.8484 C 0 0 0 0 0 0 2.4066 -1.7335 1.5024 O 0 0 0 0 0 0 0.4571 -1.1132 0.5128 N 0 0 0 0 0 0 -0.3542 -0.1791 -0.1739 C 0 0 0 0 0 0 -1.2007 -0.5996 -1.0630 N 0 0 0 0 0 0 -2.0174 0.3694 -1.7759 C 0 0 0 0 0 0 -1.2157 1.2765 -2.7069 C 0 0 0 0 0 0 -1.5628 2.6396 -2.8228 C 0 0 0 0 0 0 -0.8144 3.4946 -3.6547 C 0 0 0 0 0 0 0.2903 2.9941 -4.3690 C 0 0 0 0 0 0 0.6355 1.6334 -4.2662 C 0 0 0 0 0 0 -0.1201 0.7749 -3.4448 C 0 0 0 0 0 0 -0.0701 1.5482 0.3539 S 0 0 0 0 0 0 -0.1525 -2.4335 0.8039 C 0 0 0 0 0 0 0.4821 -3.6063 0.0617 C 0 0 0 0 0 0 0.3843 -3.6907 -1.3437 C 0 0 0 0 0 0 0.9682 -4.7714 -2.0327 C 0 0 0 0 0 0 1.6541 -5.7734 -1.3199 C 0 0 0 0 0 0 1.7554 -5.6935 0.0822 C 0 0 0 0 0 0 1.1698 -4.6138 0.7714 C 0 0 0 0 0 0 5.9791 9.5723 -4.8498 H 0 0 0 0 0 0 5.9730 11.3113 -4.5633 H 0 0 0 0 0 0 6.2272 10.1992 -3.2199 H 0 0 0 0 0 0 3.6251 10.4724 -4.8355 H 0 0 0 0 0 0 3.8731 11.0982 -3.2090 H 0 0 0 0 0 0 0.1880 7.6813 -2.2605 H 0 0 0 0 0 0 -0.2080 5.4371 -1.3302 H 0 0 0 0 0 0 4.0148 4.5565 -1.6934 H 0 0 0 0 0 0 4.4048 6.7849 -2.6021 H 0 0 0 0 0 0 0.6160 3.2240 -1.0561 H 0 0 0 0 0 0 3.4730 0.3488 0.3366 H 0 0 0 0 0 0 -2.7457 -0.1653 -2.3870 H 0 0 0 0 0 0 -2.6063 0.9664 -1.0764 H 0 0 0 0 0 0 -2.4070 3.0358 -2.2766 H 0 0 0 0 0 0 -1.0829 4.5377 -3.7448 H 0 0 0 0 0 0 0.8696 3.6531 -5.0002 H 0 0 0 0 0 0 1.4787 1.2467 -4.8207 H 0 0 0 0 0 0 0.1506 -0.2696 -3.3746 H 0 0 0 0 0 0 -0.0625 -2.6103 1.8771 H 0 0 0 0 0 0 -1.2282 -2.4628 0.6237 H 0 0 0 0 0 0 -0.1421 -2.9289 -1.8996 H 0 0 0 0 0 0 0.8899 -4.8311 -3.1084 H 0 0 0 0 0 0 2.1048 -6.6010 -1.8479 H 0 0 0 0 0 0 2.2875 -6.4571 0.6306 H 0 0 0 0 0 0 1.2661 -4.5535 1.8460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 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 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 29 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 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01441790 > 0.92532 > 5.99971e-05 > 1 $$$$ ZINC01444616 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.8024 9.6192 1.8378 C 0 0 0 0 0 0 -7.4935 8.8738 3.1368 C 0 0 0 0 0 0 -7.7709 9.7461 4.2210 O 0 0 0 0 0 0 -7.6949 9.2502 5.5064 C 0 0 0 0 0 0 -7.1494 7.9825 5.8308 C 0 0 0 0 0 0 -7.0795 7.5435 7.1710 C 0 0 0 0 0 0 -7.5560 8.3868 8.1994 C 0 0 0 0 0 0 -8.0991 9.6465 7.8884 C 0 0 0 0 0 0 -8.1848 10.0727 6.5485 C 0 0 0 0 0 0 -8.6995 11.3147 6.2758 O 0 0 0 0 0 0 -9.9304 11.4205 5.7262 C 0 0 0 0 0 0 -10.6947 10.4785 5.5003 O 0 0 0 0 0 0 -10.2902 12.8057 5.4270 C 0 0 0 0 0 0 -11.4300 13.3228 4.8719 C 0 0 0 0 0 0 -11.2523 14.7334 4.8077 C 0 0 0 0 0 0 -10.0143 14.9791 5.3293 C 0 0 0 0 0 0 -9.4157 13.8177 5.7114 O 0 0 0 0 0 0 -6.5055 6.2206 7.4646 C 0 0 0 0 0 0 -6.3936 5.7754 8.6647 N 0 0 0 0 0 0 -5.8517 4.5425 8.8205 N 0 0 0 0 0 0 -5.6906 3.9121 9.9952 C 0 0 0 0 0 0 -6.0332 4.4097 11.0698 O 0 0 0 0 0 0 -5.0410 2.4950 9.9050 C 0 0 0 0 0 0 -4.3333 2.0738 11.2133 C 0 0 0 0 0 0 -3.5268 2.9924 11.9336 C 0 0 0 0 0 0 -2.8407 2.5991 13.0989 C 0 0 0 0 0 0 -2.9301 1.2723 13.5554 C 0 0 0 0 0 0 -3.7007 0.3390 12.8396 C 0 0 0 0 0 0 -4.3879 0.7344 11.6756 C 0 0 0 0 0 0 -6.1704 1.5209 9.5035 C 0 0 0 0 0 0 -7.3153 1.3782 10.3266 C 0 0 0 0 0 0 -8.3515 0.4914 9.9768 C 0 0 0 0 0 0 -8.2568 -0.2718 8.7990 C 0 0 0 0 0 0 -7.1233 -0.1492 7.9747 C 0 0 0 0 0 0 -6.0871 0.7386 8.3245 C 0 0 0 0 0 0 -4.0396 2.5621 8.8994 O 0 0 0 0 0 0 -7.6063 8.9909 0.9690 H 0 0 0 0 0 0 -7.1911 10.5175 1.7486 H 0 0 0 0 0 0 -8.8491 9.9227 1.8037 H 0 0 0 0 0 0 -8.1102 7.9756 3.1994 H 0 0 0 0 0 0 -6.4447 8.5738 3.1485 H 0 0 0 0 0 0 -6.7700 7.3334 5.0572 H 0 0 0 0 0 0 -7.5080 8.0738 9.2335 H 0 0 0 0 0 0 -8.4583 10.2863 8.6811 H 0 0 0 0 0 0 -12.2850 12.7439 4.5529 H 0 0 0 0 0 0 -11.9420 15.4737 4.4283 H 0 0 0 0 0 0 -9.4325 15.8748 5.4953 H 0 0 0 0 0 0 -6.1707 5.6132 6.6218 H 0 0 0 0 0 0 -5.5433 4.0500 7.9931 H 0 0 0 0 0 0 -3.4390 4.0194 11.6095 H 0 0 0 0 0 0 -2.2465 3.3182 13.6442 H 0 0 0 0 0 0 -2.4048 0.9696 14.4497 H 0 0 0 0 0 0 -3.7627 -0.6845 13.1802 H 0 0 0 0 0 0 -4.9540 -0.0131 11.1389 H 0 0 0 0 0 0 -7.3988 1.9535 11.2391 H 0 0 0 0 0 0 -9.2184 0.3969 10.6150 H 0 0 0 0 0 0 -9.0510 -0.9536 8.5308 H 0 0 0 0 0 0 -7.0458 -0.7398 7.0732 H 0 0 0 0 0 0 -5.2239 0.8058 7.6783 H 0 0 0 0 0 0 -3.3220 3.0385 9.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 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 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 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 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 23 30 1 0 0 0 23 36 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01444616 > 61.4014 > 8.76103e-05 > 1 $$$$ ZINC01454513 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.5862 -1.0072 0.0860 C 0 0 0 0 0 0 3.2589 -1.3704 -0.2620 O 0 0 0 0 0 0 2.2677 -0.4160 -0.1650 C 0 0 0 0 0 0 2.4992 0.9126 0.2677 C 0 0 0 0 0 0 1.4404 1.8353 0.3431 C 0 0 0 0 0 0 0.1302 1.4494 -0.0118 C 0 0 0 0 0 0 -0.1018 0.1267 -0.4435 C 0 0 0 0 0 0 0.9583 -0.8114 -0.5233 C 0 0 0 0 0 0 0.7924 -2.1173 -0.9374 O 0 0 0 0 0 0 -0.5036 -2.5542 -1.3163 C 0 0 0 0 0 0 -0.9972 2.3932 0.0579 C 0 0 0 0 0 0 -0.8467 3.6093 0.4459 N 0 0 0 0 0 0 -1.9467 4.4010 0.4764 N 0 0 0 0 0 0 -1.9246 5.7039 0.8017 C 0 0 0 0 0 0 -0.8887 6.3288 1.0267 O 0 0 0 0 0 0 -3.2346 6.3909 0.8055 C 0 0 0 0 0 0 -3.4161 7.7327 0.6442 C 0 0 0 0 0 0 -4.8345 7.8917 0.7175 C 0 0 0 0 0 0 -5.4504 6.7236 0.9212 N 0 0 0 0 0 0 -4.4649 5.8067 0.9820 N 0 0 0 0 0 0 -4.6496 4.8369 1.1933 H 0 0 0 0 0 0 -5.6180 9.1327 0.6015 C 0 0 0 0 0 0 -4.9658 10.3726 0.4238 C 0 0 0 0 0 0 -5.7027 11.5684 0.3098 C 0 0 0 0 0 0 -7.1175 11.5479 0.3716 C 0 0 0 0 0 0 -7.7675 10.3117 0.5487 C 0 0 0 0 0 0 -7.0297 9.1176 0.6627 C 0 0 0 0 0 0 -7.9177 12.6649 0.2697 O 0 0 0 0 0 0 -7.2904 13.9277 0.0953 C 0 0 0 0 0 0 -8.3770 15.0051 0.0131 C 0 0 0 0 0 0 -7.7947 16.3935 -0.1751 C 0 0 0 0 0 0 -7.4655 17.1821 0.9475 C 0 0 0 0 0 0 -6.9196 18.4686 0.7724 C 0 0 0 0 0 0 -6.7005 18.9710 -0.5249 C 0 0 0 0 0 0 -7.0275 18.1860 -1.6475 C 0 0 0 0 0 0 -7.5735 16.8994 -1.4735 C 0 0 0 0 0 0 5.2403 -1.8688 -0.0472 H 0 0 0 0 0 0 4.9617 -0.2072 -0.5534 H 0 0 0 0 0 0 4.6551 -0.7003 1.1305 H 0 0 0 0 0 0 3.4836 1.2526 0.5490 H 0 0 0 0 0 0 1.6448 2.8437 0.6762 H 0 0 0 0 0 0 -1.1072 -0.1562 -0.7124 H 0 0 0 0 0 0 -0.4544 -3.6003 -1.6183 H 0 0 0 0 0 0 -1.2068 -2.4845 -0.4855 H 0 0 0 0 0 0 -0.8845 -1.9846 -2.1649 H 0 0 0 0 0 0 -1.9830 2.0280 -0.2347 H 0 0 0 0 0 0 -2.8126 3.9721 0.1974 H 0 0 0 0 0 0 -2.6463 8.4746 0.4947 H 0 0 0 0 0 0 -3.8886 10.4175 0.3746 H 0 0 0 0 0 0 -5.1555 12.4887 0.1758 H 0 0 0 0 0 0 -8.8459 10.2795 0.5982 H 0 0 0 0 0 0 -7.5556 8.1837 0.7984 H 0 0 0 0 0 0 -6.6255 14.1388 0.9345 H 0 0 0 0 0 0 -6.6977 13.9320 -0.8210 H 0 0 0 0 0 0 -9.0554 14.7837 -0.8115 H 0 0 0 0 0 0 -8.9834 14.9883 0.9194 H 0 0 0 0 0 0 -7.6292 16.8036 1.9465 H 0 0 0 0 0 0 -6.6687 19.0704 1.6339 H 0 0 0 0 0 0 -6.2820 19.9580 -0.6588 H 0 0 0 0 0 0 -6.8596 18.5710 -2.6429 H 0 0 0 0 0 0 -7.8205 16.3030 -2.3402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 1 0 0 0 13 47 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 17 48 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 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 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01454513 > 38.7394 > 0.000132532 > 1 $$$$ ZINC01454513 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.5846 -1.1180 -0.2655 C 0 0 0 0 0 0 3.2320 -1.4992 -0.0662 O 0 0 0 0 0 0 2.2664 -0.5142 -0.0456 C 0 0 0 0 0 0 2.5494 0.8636 -0.2127 C 0 0 0 0 0 0 1.5145 1.8156 -0.1806 C 0 0 0 0 0 0 0.1776 1.4105 0.0189 C 0 0 0 0 0 0 -0.1058 0.0390 0.1855 C 0 0 0 0 0 0 0.9296 -0.9292 0.1549 C 0 0 0 0 0 0 0.7133 -2.2832 0.3117 O 0 0 0 0 0 0 -0.6140 -2.7425 0.5153 C 0 0 0 0 0 0 -0.9257 2.3838 0.0572 C 0 0 0 0 0 0 -0.7304 3.6456 -0.0878 N 0 0 0 0 0 0 -1.8211 4.4496 -0.0349 N 0 0 0 0 0 0 -1.8065 5.7817 -0.1645 C 0 0 0 0 0 0 -0.7949 6.4610 -0.3503 O 0 0 0 0 0 0 -3.1749 6.3960 -0.0601 C 0 0 0 0 0 0 -3.3570 7.8055 -0.1781 C 0 0 0 0 0 0 -4.7045 7.9874 -0.0374 C 0 0 0 0 0 0 -5.2467 6.7356 0.1584 N 0 0 0 0 0 0 -4.3235 5.7516 0.1454 N 0 0 0 0 0 0 -6.2282 6.5486 0.3141 H 0 0 0 0 0 0 -5.5187 9.2018 -0.0541 C 0 0 0 0 0 0 -4.9105 10.4624 0.1263 C 0 0 0 0 0 0 -5.6749 11.6456 0.1175 C 0 0 0 0 0 0 -7.0765 11.5905 -0.0759 C 0 0 0 0 0 0 -7.6835 10.3336 -0.2590 C 0 0 0 0 0 0 -6.9171 9.1522 -0.2490 C 0 0 0 0 0 0 -7.9035 12.6916 -0.1000 O 0 0 0 0 0 0 -7.3197 13.9754 0.0753 C 0 0 0 0 0 0 -8.4289 15.0306 0.0060 C 0 0 0 0 0 0 -7.8921 16.4382 0.1852 C 0 0 0 0 0 0 -7.8035 17.0044 1.4745 C 0 0 0 0 0 0 -7.2993 18.3090 1.6408 C 0 0 0 0 0 0 -6.8817 19.0517 0.5195 C 0 0 0 0 0 0 -6.9684 18.4893 -0.7686 C 0 0 0 0 0 0 -7.4724 17.1848 -0.9361 C 0 0 0 0 0 0 5.2132 -2.0083 -0.2549 H 0 0 0 0 0 0 4.7232 -0.6289 -1.2306 H 0 0 0 0 0 0 4.9347 -0.4586 0.5298 H 0 0 0 0 0 0 3.5555 1.2201 -0.3679 H 0 0 0 0 0 0 1.7567 2.8614 -0.3108 H 0 0 0 0 0 0 -1.1319 -0.2567 0.3371 H 0 0 0 0 0 0 -0.6054 -3.8274 0.6191 H 0 0 0 0 0 0 -1.0440 -2.3282 1.4281 H 0 0 0 0 0 0 -1.2551 -2.4984 -0.3327 H 0 0 0 0 0 0 -1.9356 2.0008 0.2150 H 0 0 0 0 0 0 -2.7263 4.0252 0.1144 H 0 0 0 0 0 0 -2.5951 8.5524 -0.3468 H 0 0 0 0 0 0 -3.8432 10.5276 0.2790 H 0 0 0 0 0 0 -5.1591 12.5824 0.2622 H 0 0 0 0 0 0 -8.7514 10.2787 -0.4123 H 0 0 0 0 0 0 -7.4183 8.2095 -0.4052 H 0 0 0 0 0 0 -6.8169 14.0332 1.0421 H 0 0 0 0 0 0 -6.5821 14.1654 -0.7062 H 0 0 0 0 0 0 -8.9461 14.9615 -0.9516 H 0 0 0 0 0 0 -9.1785 14.8305 0.7725 H 0 0 0 0 0 0 -8.1207 16.4412 2.3406 H 0 0 0 0 0 0 -7.2330 18.7404 2.6291 H 0 0 0 0 0 0 -6.4953 20.0526 0.6475 H 0 0 0 0 0 0 -6.6481 19.0589 -1.6290 H 0 0 0 0 0 0 -7.5343 16.7606 -1.9281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 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 20 2 0 0 0 17 48 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 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 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01454513 > 45.7722 > 9.68348e-05 > 1 $$$$ ZINC01468237 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 9.0787 -6.0471 -2.1669 C 0 0 0 0 0 0 10.5489 -6.4663 -2.0914 C 0 0 0 0 0 0 11.2833 -5.3810 -1.5482 O 0 0 0 0 0 0 12.6492 -5.5150 -1.3880 C 0 0 0 0 0 0 13.3816 -6.6737 -1.7456 C 0 0 0 0 0 0 14.7751 -6.7227 -1.5495 C 0 0 0 0 0 0 15.4493 -5.6192 -0.9955 C 0 0 0 0 0 0 14.7321 -4.4632 -0.6355 C 0 0 0 0 0 0 13.3324 -4.4101 -0.8324 C 0 0 0 0 0 0 12.5173 -3.3003 -0.4995 N 0 0 0 0 0 0 12.8155 -2.0814 -0.0245 C 0 0 0 0 0 0 13.9507 -1.6880 0.2317 O 0 0 0 0 0 0 11.6291 -1.1371 0.1821 C 0 0 0 0 0 0 9.9977 -1.9336 -0.0265 S 0 0 0 0 0 0 8.9826 -0.4972 -0.0930 C 0 0 0 0 0 0 9.3311 0.7271 0.3187 N 0 0 0 0 0 0 8.2274 1.5426 0.0822 N 0 0 0 0 0 0 7.2923 0.7496 -0.4546 C 0 0 0 0 0 0 7.7351 -0.5108 -0.5804 N 0 0 0 0 0 0 7.0471 -1.6147 -1.1252 C 0 0 0 0 0 0 6.0855 -2.3013 -0.3559 C 0 0 0 0 0 0 5.4119 -3.4118 -0.8994 C 0 0 0 0 0 0 5.6977 -3.8406 -2.2122 C 0 0 0 0 0 0 6.6590 -3.1523 -2.9806 C 0 0 0 0 0 0 7.3325 -2.0408 -2.4392 C 0 0 0 0 0 0 4.9814 -5.0423 -2.7924 C 0 0 0 0 0 0 5.9292 1.1972 -0.8806 C 0 0 0 0 0 0 4.9947 0.5813 -0.0036 O 0 0 0 0 0 0 3.6532 0.7533 -0.2589 C 0 0 0 0 0 0 2.7549 0.0297 0.5508 C 0 0 0 0 0 0 1.3639 0.1396 0.3615 C 0 0 0 0 0 0 0.8559 0.9815 -0.6450 C 0 0 0 0 0 0 1.7417 1.7126 -1.4584 C 0 0 0 0 0 0 3.1334 1.6020 -1.2687 C 0 0 0 0 0 0 8.4625 -6.8478 -2.5753 H 0 0 0 0 0 0 8.6915 -5.7960 -1.1789 H 0 0 0 0 0 0 8.9555 -5.1706 -2.8031 H 0 0 0 0 0 0 10.9130 -6.7131 -3.0899 H 0 0 0 0 0 0 10.6506 -7.3499 -1.4593 H 0 0 0 0 0 0 12.8979 -7.5384 -2.1721 H 0 0 0 0 0 0 15.3284 -7.6092 -1.8242 H 0 0 0 0 0 0 16.5184 -5.6564 -0.8435 H 0 0 0 0 0 0 15.2751 -3.6337 -0.2090 H 0 0 0 0 0 0 11.5301 -3.4586 -0.6564 H 0 0 0 0 0 0 11.7271 -0.3217 -0.5353 H 0 0 0 0 0 0 11.6906 -0.6961 1.1775 H 0 0 0 0 0 0 5.8627 -1.9775 0.6509 H 0 0 0 0 0 0 4.6775 -3.9327 -0.3018 H 0 0 0 0 0 0 6.8878 -3.4768 -3.9856 H 0 0 0 0 0 0 8.0738 -1.5236 -3.0314 H 0 0 0 0 0 0 5.5562 -5.9493 -2.6034 H 0 0 0 0 0 0 3.9938 -5.1619 -2.3458 H 0 0 0 0 0 0 4.8514 -4.9354 -3.8697 H 0 0 0 0 0 0 5.7633 0.8978 -1.9166 H 0 0 0 0 0 0 5.8676 2.2844 -0.8137 H 0 0 0 0 0 0 3.1395 -0.6173 1.3257 H 0 0 0 0 0 0 0.6879 -0.4215 0.9903 H 0 0 0 0 0 0 -0.2114 1.0684 -0.7908 H 0 0 0 0 0 0 1.3526 2.3622 -2.2291 H 0 0 0 0 0 0 3.7775 2.1836 -1.9100 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 14 1 0 0 0 13 45 1 0 0 0 13 46 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 18 27 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 26 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 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01468237 > 6.97136 > 0.000101516 > 1 $$$$ ZINC01473866 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 11.6275 7.9578 -4.4360 C 0 0 0 0 0 0 10.1982 7.9499 -3.9296 C 0 0 0 0 0 0 9.2048 7.2551 -4.6509 C 0 0 0 0 0 0 7.8691 7.2316 -4.1996 C 0 0 0 0 0 0 7.5385 7.9273 -3.0188 C 0 0 0 0 0 0 8.5259 8.6222 -2.2944 C 0 0 0 0 0 0 9.8711 8.6379 -2.7398 C 0 0 0 0 0 0 10.9011 9.2931 -2.0929 O 0 0 0 0 0 0 10.6708 9.9448 -0.8484 C 0 0 0 0 0 0 10.6145 8.9127 0.2897 C 0 0 0 0 0 0 11.8337 10.9224 -0.6511 C 0 0 0 0 0 0 6.8466 6.4936 -4.9512 C 0 0 0 0 0 0 5.7989 5.6462 -4.4683 C 0 0 0 0 0 0 5.1510 5.2677 -5.6160 C 0 0 0 0 0 0 5.7933 5.8436 -6.6930 N 0 0 0 0 0 0 6.8403 6.5834 -6.2721 N 0 0 0 0 0 0 5.4876 5.7295 -8.0763 C 0 0 0 0 0 0 4.2309 5.2348 -8.4980 C 0 0 0 0 0 0 3.9324 5.1193 -9.8702 C 0 0 0 0 0 0 4.8850 5.4976 -10.8348 C 0 0 0 0 0 0 6.1367 5.9946 -10.4263 C 0 0 0 0 0 0 6.4359 6.1108 -9.0547 C 0 0 0 0 0 0 5.5163 5.3040 -3.0930 C 0 0 0 0 0 0 4.4309 4.6781 -2.5795 C 0 0 0 0 0 0 3.3337 4.2505 -3.3848 C 0 0 0 0 0 0 2.4314 3.8771 -4.0080 N 0 0 0 0 0 0 4.3542 4.4203 -1.1389 C 0 0 0 0 0 0 5.2292 4.7267 -0.3294 O 0 0 0 0 0 0 3.2286 3.8086 -0.7311 N 0 0 0 0 0 0 2.9555 3.4655 0.6598 C 0 0 0 0 0 0 1.7278 2.5832 0.8266 C 0 0 0 0 0 0 1.4777 1.4881 -0.0246 C 0 0 0 0 0 0 0.3338 0.7041 0.1980 C 0 0 0 0 0 0 -0.5117 1.0366 1.2696 C 0 0 0 0 0 0 -0.2740 2.0712 2.0975 N 0 0 0 0 0 0 0.8231 2.8206 1.8815 C 0 0 0 0 0 0 12.2918 7.5206 -3.6904 H 0 0 0 0 0 0 11.7308 7.3910 -5.3612 H 0 0 0 0 0 0 11.9521 8.9814 -4.6243 H 0 0 0 0 0 0 9.4610 6.7315 -5.5608 H 0 0 0 0 0 0 6.5182 7.9381 -2.6658 H 0 0 0 0 0 0 8.2191 9.1348 -1.3970 H 0 0 0 0 0 0 9.7561 10.5371 -0.8785 H 0 0 0 0 0 0 10.4759 9.4003 1.2547 H 0 0 0 0 0 0 9.7952 8.2067 0.1592 H 0 0 0 0 0 0 11.5374 8.3343 0.3372 H 0 0 0 0 0 0 11.8710 11.6477 -1.4642 H 0 0 0 0 0 0 11.7319 11.4754 0.2828 H 0 0 0 0 0 0 12.7901 10.3992 -0.6306 H 0 0 0 0 0 0 4.2999 4.6233 -5.7677 H 0 0 0 0 0 0 3.4767 4.9479 -7.7817 H 0 0 0 0 0 0 2.9692 4.7427 -10.1831 H 0 0 0 0 0 0 4.6551 5.4101 -11.8872 H 0 0 0 0 0 0 6.8696 6.2890 -11.1634 H 0 0 0 0 0 0 7.4011 6.4942 -8.7563 H 0 0 0 0 0 0 6.2862 5.5743 -2.3826 H 0 0 0 0 0 0 2.5029 3.5963 -1.4003 H 0 0 0 0 0 0 2.8340 4.3865 1.2335 H 0 0 0 0 0 0 3.8131 2.9419 1.0877 H 0 0 0 0 0 0 2.1502 1.2481 -0.8354 H 0 0 0 0 0 0 0.1063 -0.1401 -0.4359 H 0 0 0 0 0 0 -1.3991 0.4543 1.4696 H 0 0 0 0 0 0 0.9807 3.6377 2.5703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 2 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 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 3 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 63 1 0 0 0 M END > ZINC01473866 > -6.58757 > 0.000113143 > 1 $$$$ ZINC01474429 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -12.9192 7.0480 3.9929 C 0 0 0 0 0 0 -12.7669 5.6078 3.5008 C 0 0 0 0 0 0 -12.2544 5.6403 2.1766 O 0 0 0 0 0 0 -12.0420 4.4446 1.5269 C 0 0 0 0 0 0 -11.5449 4.5173 0.2105 C 0 0 0 0 0 0 -11.2982 3.3487 -0.5342 C 0 0 0 0 0 0 -11.5466 2.0842 0.0378 C 0 0 0 0 0 0 -12.0434 1.9986 1.3547 C 0 0 0 0 0 0 -12.2905 3.1704 2.0957 C 0 0 0 0 0 0 -11.3139 0.9079 -0.7083 N 0 0 0 0 0 0 -12.2271 0.0087 -1.1248 C 0 0 0 0 0 0 -11.6224 -1.0076 -1.7557 N 0 0 0 0 0 0 -10.2613 -0.7348 -1.7432 N 0 0 0 0 0 0 -10.1235 0.4242 -1.0957 C 0 0 0 0 0 0 -8.5881 1.2275 -0.7570 S 0 0 0 0 0 0 -7.4560 0.0424 -1.5671 C 0 0 0 0 0 0 -5.9741 0.4111 -1.4894 C 0 0 0 0 0 0 -5.1445 -0.3094 -2.0407 O 0 0 0 0 0 0 -5.6556 1.5218 -0.8068 N 0 0 0 0 0 0 -4.3968 1.9963 -0.6465 N 0 0 0 0 0 0 -4.2575 3.0698 0.0465 C 0 0 0 0 0 0 -2.9584 3.7250 0.3203 C 0 0 0 0 0 0 -2.9639 4.7362 1.3088 C 0 0 0 0 0 0 -1.7856 5.4202 1.6562 C 0 0 0 0 0 0 -0.5803 5.1007 1.0116 C 0 0 0 0 0 0 -0.5568 4.1025 0.0212 C 0 0 0 0 0 0 -1.7371 3.4017 -0.3413 C 0 0 0 0 0 0 -1.7398 2.4354 -1.3271 O 0 0 0 0 0 0 -0.5055 1.9914 -1.8690 C 0 0 0 0 0 0 -13.6764 0.0706 -0.9290 C 0 0 0 0 0 0 -14.3922 1.2736 -1.1232 C 0 0 0 0 0 0 -15.7851 1.3151 -0.9164 C 0 0 0 0 0 0 -16.4732 0.1527 -0.5191 C 0 0 0 0 0 0 -15.7686 -1.0519 -0.3320 C 0 0 0 0 0 0 -14.3755 -1.0920 -0.5376 C 0 0 0 0 0 0 -13.3113 7.0745 5.0096 H 0 0 0 0 0 0 -11.9593 7.5648 3.9895 H 0 0 0 0 0 0 -13.6031 7.6077 3.3545 H 0 0 0 0 0 0 -13.7369 5.1086 3.5223 H 0 0 0 0 0 0 -12.0868 5.0654 4.1596 H 0 0 0 0 0 0 -11.3525 5.4843 -0.2311 H 0 0 0 0 0 0 -10.9183 3.4286 -1.5427 H 0 0 0 0 0 0 -12.2415 1.0344 1.8007 H 0 0 0 0 0 0 -12.6724 3.0635 3.0993 H 0 0 0 0 0 0 -7.7266 -0.0511 -2.6194 H 0 0 0 0 0 0 -7.5829 -0.9425 -1.1165 H 0 0 0 0 0 0 -6.4024 2.0539 -0.3844 H 0 0 0 0 0 0 -5.1424 3.5386 0.4799 H 0 0 0 0 0 0 -3.8807 4.9941 1.8190 H 0 0 0 0 0 0 -1.8069 6.1879 2.4164 H 0 0 0 0 0 0 0.3287 5.6235 1.2729 H 0 0 0 0 0 0 0.3891 3.8971 -0.4549 H 0 0 0 0 0 0 -0.0088 2.7836 -2.4303 H 0 0 0 0 0 0 0.1633 1.6197 -1.0916 H 0 0 0 0 0 0 -0.6955 1.1696 -2.5594 H 0 0 0 0 0 0 -13.8774 2.1695 -1.4374 H 0 0 0 0 0 0 -16.3263 2.2383 -1.0667 H 0 0 0 0 0 0 -17.5423 0.1833 -0.3636 H 0 0 0 0 0 0 -16.2960 -1.9467 -0.0339 H 0 0 0 0 0 0 -13.8379 -2.0195 -0.3972 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01474429 > 38.8174 > 0.000100751 > 1 $$$$ ZINC01474451 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.9186 -1.7269 4.1819 C 0 0 0 0 0 0 -6.6253 -2.3147 3.6149 C 0 0 0 0 0 0 -6.4690 -1.8476 2.2827 O 0 0 0 0 0 0 -5.3677 -2.2634 1.5678 C 0 0 0 0 0 0 -5.2576 -1.7956 0.2432 C 0 0 0 0 0 0 -4.1679 -2.1678 -0.5662 C 0 0 0 0 0 0 -3.1672 -3.0176 -0.0518 C 0 0 0 0 0 0 -3.2661 -3.4916 1.2725 C 0 0 0 0 0 0 -4.3590 -3.1182 2.0783 C 0 0 0 0 0 0 -2.0776 -3.4049 -0.8624 N 0 0 0 0 0 0 -1.7825 -4.6450 -1.2995 C 0 0 0 0 0 0 -0.6378 -4.6302 -1.9966 N 0 0 0 0 0 0 -0.1905 -3.3161 -2.0061 N 0 0 0 0 0 0 -1.0853 -2.6172 -1.3047 C 0 0 0 0 0 0 -0.9889 -0.8867 -0.9665 S 0 0 0 0 0 0 0.5652 -0.5053 -1.8500 C 0 0 0 0 0 0 0.9987 0.9592 -1.7804 C 0 0 0 0 0 0 2.0013 1.3265 -2.3891 O 0 0 0 0 0 0 0.2484 1.7896 -1.0405 N 0 0 0 0 0 0 0.5028 3.1095 -0.8811 N 0 0 0 0 0 0 -0.3057 3.7856 -0.1454 C 0 0 0 0 0 0 -0.1501 5.2336 0.1154 C 0 0 0 0 0 0 -1.1205 5.8377 0.9442 C 0 0 0 0 0 0 -1.0557 7.2084 1.2484 C 0 0 0 0 0 0 -0.0162 7.9967 0.7262 C 0 0 0 0 0 0 0.9720 7.4200 -0.1080 C 0 0 0 0 0 0 0.9015 6.0389 -0.4109 C 0 0 0 0 0 0 1.8737 5.5155 -1.2205 O 0 0 0 0 0 0 2.0185 8.1364 -0.6533 O 0 0 0 0 0 0 2.1164 9.5229 -0.3692 C 0 0 0 0 0 0 -2.5510 -5.8682 -1.0624 C 0 0 0 0 0 0 -3.9596 -5.8831 -1.1757 C 0 0 0 0 0 0 -4.6815 -7.0677 -0.9301 C 0 0 0 0 0 0 -3.9997 -8.2473 -0.5746 C 0 0 0 0 0 0 -2.5957 -8.2427 -0.4681 C 0 0 0 0 0 0 -1.8748 -7.0572 -0.7125 C 0 0 0 0 0 0 -8.0824 -2.0587 5.2072 H 0 0 0 0 0 0 -7.8843 -0.6373 4.1828 H 0 0 0 0 0 0 -8.7796 -2.0343 3.5880 H 0 0 0 0 0 0 -6.6791 -3.4044 3.6332 H 0 0 0 0 0 0 -5.7801 -2.0021 4.2301 H 0 0 0 0 0 0 -6.0222 -1.1440 -0.1543 H 0 0 0 0 0 0 -4.1052 -1.7987 -1.5799 H 0 0 0 0 0 0 -2.5071 -4.1474 1.6747 H 0 0 0 0 0 0 -4.4001 -3.5032 3.0856 H 0 0 0 0 0 0 0.4583 -0.7783 -2.9004 H 0 0 0 0 0 0 1.3712 -1.1162 -1.4422 H 0 0 0 0 0 0 -0.5637 1.4132 -0.5711 H 0 0 0 0 0 0 -1.1562 3.2837 0.3192 H 0 0 0 0 0 0 -1.9291 5.2518 1.3573 H 0 0 0 0 0 0 -1.8050 7.6580 1.8840 H 0 0 0 0 0 0 0.0018 9.0449 0.9808 H 0 0 0 0 0 0 1.7496 4.5846 -1.3724 H 0 0 0 0 0 0 1.2437 10.0672 -0.7324 H 0 0 0 0 0 0 2.2396 9.7034 0.6994 H 0 0 0 0 0 0 2.9918 9.9305 -0.8746 H 0 0 0 0 0 0 -4.4935 -4.9875 -1.4575 H 0 0 0 0 0 0 -5.7584 -7.0724 -1.0187 H 0 0 0 0 0 0 -4.5528 -9.1571 -0.3895 H 0 0 0 0 0 0 -2.0702 -9.1487 -0.2023 H 0 0 0 0 0 0 -0.7965 -7.0582 -0.6340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 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 29 1 0 0 0 27 28 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474451 > 32.6443 > 9.07944e-05 > 1 $$$$ ZINC01474801 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.1200 1.5919 2.6630 C 0 0 0 0 0 0 2.8886 0.7807 3.5392 O 0 0 0 0 0 0 2.8613 -0.5867 3.3578 C 0 0 0 0 0 0 1.9687 -1.2416 2.4776 C 0 0 0 0 0 0 2.0069 -2.6429 2.3239 C 0 0 0 0 0 0 2.9247 -3.4003 3.0795 C 0 0 0 0 0 0 3.8164 -2.7688 3.9791 C 0 0 0 0 0 0 3.7750 -1.3612 4.1067 C 0 0 0 0 0 0 4.6472 -0.7287 4.9536 O 0 0 0 0 0 0 4.1919 -0.6918 6.2951 C 0 0 0 0 0 0 4.7407 -3.4490 4.7455 O 0 0 0 0 0 0 4.7733 -4.8662 4.6658 C 0 0 0 0 0 0 1.1151 -3.3246 1.3853 C 0 0 0 0 0 0 0.5155 -4.4881 1.6720 N 0 0 0 0 0 0 -0.2351 -4.8379 0.5582 N 0 0 0 0 0 0 -0.0374 -3.8700 -0.3394 C 0 0 0 0 0 0 0.7866 -2.9255 0.1402 N 0 0 0 0 0 0 1.2422 -1.7741 -0.5400 C 0 0 0 0 0 0 0.3390 -0.7376 -0.8621 C 0 0 0 0 0 0 0.8013 0.4242 -1.5101 C 0 0 0 0 0 0 2.1654 0.5542 -1.8358 C 0 0 0 0 0 0 3.0680 -0.4787 -1.5163 C 0 0 0 0 0 0 2.6083 -1.6426 -0.8704 C 0 0 0 0 0 0 -0.7324 -3.8286 -1.9616 S 0 0 0 0 0 0 -1.9166 -5.2111 -1.7999 C 0 0 0 0 0 0 -2.7826 -5.4574 -3.0350 C 0 0 0 0 0 0 -3.7712 -6.1815 -2.9449 O 0 0 0 0 0 0 -2.4014 -4.8615 -4.1754 N 0 0 0 0 0 0 -3.0505 -4.9768 -5.3631 N 0 0 0 0 0 0 -2.5644 -4.3348 -6.3676 C 0 0 0 0 0 0 -3.1636 -4.3658 -7.7173 C 0 0 0 0 0 0 -2.5488 -3.6299 -8.7523 C 0 0 0 0 0 0 -3.1153 -3.6568 -10.0380 C 0 0 0 0 0 0 -4.2764 -4.4168 -10.2476 C 0 0 0 0 0 0 -4.8223 -5.1187 -9.1608 C 0 0 0 0 0 0 -4.2819 -5.0942 -7.9299 N 0 0 0 0 0 0 2.3291 2.6413 2.8700 H 0 0 0 0 0 0 2.3727 1.4054 1.6179 H 0 0 0 0 0 0 1.0511 1.4343 2.8109 H 0 0 0 0 0 0 1.2437 -0.6809 1.9103 H 0 0 0 0 0 0 2.9261 -4.4717 2.9469 H 0 0 0 0 0 0 4.9155 -0.1585 6.9113 H 0 0 0 0 0 0 3.2365 -0.1707 6.3718 H 0 0 0 0 0 0 4.0766 -1.6955 6.7062 H 0 0 0 0 0 0 3.8199 -5.3052 4.9635 H 0 0 0 0 0 0 5.0299 -5.2033 3.6607 H 0 0 0 0 0 0 5.5365 -5.2462 5.3448 H 0 0 0 0 0 0 -0.7086 -0.8283 -0.6115 H 0 0 0 0 0 0 0.1093 1.2168 -1.7567 H 0 0 0 0 0 0 2.5204 1.4470 -2.3316 H 0 0 0 0 0 0 4.1150 -0.3774 -1.7644 H 0 0 0 0 0 0 3.3093 -2.4274 -0.6228 H 0 0 0 0 0 0 -1.3737 -6.1305 -1.5785 H 0 0 0 0 0 0 -2.5772 -5.0192 -0.9535 H 0 0 0 0 0 0 -1.5821 -4.2718 -4.1524 H 0 0 0 0 0 0 -1.6650 -3.7315 -6.2381 H 0 0 0 0 0 0 -1.6551 -3.0515 -8.5701 H 0 0 0 0 0 0 -2.6664 -3.1036 -10.8500 H 0 0 0 0 0 0 -4.7436 -4.4647 -11.2200 H 0 0 0 0 0 0 -5.7149 -5.7143 -9.2833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 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 16 17 1 0 0 0 16 24 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 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 M END > ZINC01474801 > 13.6607 > 6.54449e-05 > 1 $$$$ ZINC01474804 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.2751 1.6238 2.5989 C 0 0 0 0 0 0 2.9954 0.7962 3.5004 O 0 0 0 0 0 0 2.9128 -0.5717 3.3409 C 0 0 0 0 0 0 2.0032 -1.2033 2.4613 C 0 0 0 0 0 0 1.9842 -2.6074 2.3307 C 0 0 0 0 0 0 2.8612 -3.3897 3.1090 C 0 0 0 0 0 0 3.7687 -2.7811 4.0086 C 0 0 0 0 0 0 3.7849 -1.3710 4.1130 C 0 0 0 0 0 0 4.6734 -0.7615 4.9598 O 0 0 0 0 0 0 4.2051 -0.6830 6.2950 C 0 0 0 0 0 0 4.6552 -3.4864 4.7967 O 0 0 0 0 0 0 4.6315 -4.9048 4.7378 C 0 0 0 0 0 0 1.0746 -3.2668 1.3932 C 0 0 0 0 0 0 0.4243 -4.3997 1.6919 N 0 0 0 0 0 0 -0.3287 -4.7363 0.5756 N 0 0 0 0 0 0 -0.0816 -3.7923 -0.3352 C 0 0 0 0 0 0 0.7756 -2.8747 0.1385 N 0 0 0 0 0 0 1.2859 -1.7545 -0.5549 C 0 0 0 0 0 0 0.4302 -0.6867 -0.9032 C 0 0 0 0 0 0 0.9473 0.4440 -1.5646 C 0 0 0 0 0 0 2.3189 0.5117 -1.8776 C 0 0 0 0 0 0 3.1742 -0.5527 -1.5320 C 0 0 0 0 0 0 2.6596 -1.6856 -0.8726 C 0 0 0 0 0 0 -0.7584 -3.7472 -1.9651 S 0 0 0 0 0 0 -1.9353 -5.1385 -1.8259 C 0 0 0 0 0 0 -2.7723 -5.3968 -3.0787 C 0 0 0 0 0 0 -3.7355 -6.1581 -3.0164 O 0 0 0 0 0 0 -2.3981 -4.7704 -4.2049 N 0 0 0 0 0 0 -3.0264 -4.8950 -5.3983 N 0 0 0 0 0 0 -2.5526 -4.2217 -6.3852 C 0 0 0 0 0 0 -3.1492 -4.2746 -7.7294 C 0 0 0 0 0 0 -4.2836 -5.0729 -8.0075 C 0 0 0 0 0 0 -4.8339 -5.1043 -9.3041 C 0 0 0 0 0 0 -4.2557 -4.3384 -10.3341 C 0 0 0 0 0 0 -3.1267 -3.5411 -10.0665 C 0 0 0 0 0 0 -2.5763 -3.5098 -8.7696 C 0 0 0 0 0 0 2.5271 2.6668 2.7902 H 0 0 0 0 0 0 2.5336 1.4074 1.5610 H 0 0 0 0 0 0 1.1983 1.5157 2.7341 H 0 0 0 0 0 0 1.3085 -0.6224 1.8766 H 0 0 0 0 0 0 2.8192 -4.4623 2.9938 H 0 0 0 0 0 0 3.2718 -0.1211 6.3519 H 0 0 0 0 0 0 4.0430 -1.6740 6.7209 H 0 0 0 0 0 0 4.9436 -0.1704 6.9110 H 0 0 0 0 0 0 5.3714 -5.3050 5.4308 H 0 0 0 0 0 0 3.6581 -5.3007 5.0308 H 0 0 0 0 0 0 4.8852 -5.2668 3.7407 H 0 0 0 0 0 0 -0.6228 -0.7297 -0.6629 H 0 0 0 0 0 0 0.2916 1.2604 -1.8317 H 0 0 0 0 0 0 2.7159 1.3804 -2.3841 H 0 0 0 0 0 0 4.2269 -0.4993 -1.7706 H 0 0 0 0 0 0 3.3245 -2.4949 -0.6053 H 0 0 0 0 0 0 -1.3895 -6.0525 -1.5899 H 0 0 0 0 0 0 -2.6160 -4.9497 -0.9949 H 0 0 0 0 0 0 -1.6010 -4.1514 -4.1682 H 0 0 0 0 0 0 -1.6791 -3.5830 -6.2438 H 0 0 0 0 0 0 -4.7388 -5.6669 -7.2267 H 0 0 0 0 0 0 -5.7004 -5.7175 -9.5058 H 0 0 0 0 0 0 -4.6785 -4.3633 -11.3284 H 0 0 0 0 0 0 -2.6825 -2.9533 -10.8568 H 0 0 0 0 0 0 -1.7096 -2.8930 -8.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 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 16 17 1 0 0 0 16 24 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 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474804 > 37.8901 > 7.85837e-05 > 1 $$$$ ZINC01474942 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.5932 10.7766 -1.4583 C 0 0 0 0 0 0 1.1018 9.9773 -0.2506 C 0 0 0 0 0 0 0.9596 8.6217 -0.6444 O 0 0 0 0 0 0 0.5264 7.6982 0.2860 C 0 0 0 0 0 0 0.2074 8.0299 1.6251 C 0 0 0 0 0 0 -0.2286 7.0379 2.5198 C 0 0 0 0 0 0 -0.3510 5.7058 2.0887 C 0 0 0 0 0 0 -0.0403 5.3437 0.7597 C 0 0 0 0 0 0 0.4013 6.3549 -0.1425 C 0 0 0 0 0 0 0.7178 6.0707 -1.4440 O 0 0 0 0 0 0 -0.2016 3.9169 0.4034 C 0 0 0 0 0 0 0.0556 3.4473 -0.7650 N 0 0 0 0 0 0 -0.1354 2.1219 -0.9630 N 0 0 0 0 0 0 0.0815 1.4937 -2.1285 C 0 0 0 0 0 0 0.4819 2.0719 -3.1365 O 0 0 0 0 0 0 -0.1815 -0.0113 -2.1721 C 0 0 0 0 0 0 -1.1208 -0.6610 -0.7456 S 0 0 0 0 0 0 -1.2327 -2.3534 -1.2363 C 0 0 0 0 0 0 -0.5851 -2.8992 -2.2678 N 0 0 0 0 0 0 -0.9315 -4.2434 -2.2700 N 0 0 0 0 0 0 -1.7757 -4.4275 -1.2456 C 0 0 0 0 0 0 -1.9736 -3.2669 -0.5903 N 0 0 0 0 0 0 -2.7582 -3.0576 0.5654 C 0 0 0 0 0 0 -2.3950 -3.6683 1.7851 C 0 0 0 0 0 0 -3.1861 -3.4732 2.9338 C 0 0 0 0 0 0 -4.3399 -2.6680 2.8674 C 0 0 0 0 0 0 -4.7042 -2.0573 1.6515 C 0 0 0 0 0 0 -3.9159 -2.2519 0.5008 C 0 0 0 0 0 0 -2.3563 -5.7316 -0.9216 C 0 0 0 0 0 0 -3.7202 -5.8641 -0.5820 C 0 0 0 0 0 0 -4.2584 -7.1256 -0.2594 C 0 0 0 0 0 0 -3.4379 -8.2807 -0.2760 C 0 0 0 0 0 0 -2.0798 -8.1430 -0.6236 C 0 0 0 0 0 0 -1.5415 -6.8822 -0.9459 C 0 0 0 0 0 0 -3.8780 -9.5501 0.0267 O 0 0 0 0 0 0 -5.2487 -9.7246 0.3535 C 0 0 0 0 0 0 2.5521 10.3964 -1.8113 H 0 0 0 0 0 0 0.8840 10.7085 -2.2836 H 0 0 0 0 0 0 1.7193 11.8297 -1.2077 H 0 0 0 0 0 0 0.1456 10.3779 0.0895 H 0 0 0 0 0 0 1.8222 10.0643 0.5642 H 0 0 0 0 0 0 0.2894 9.0414 1.9910 H 0 0 0 0 0 0 -0.4694 7.3013 3.5397 H 0 0 0 0 0 0 -0.6880 4.9603 2.7946 H 0 0 0 0 0 0 0.6112 5.1470 -1.6446 H 0 0 0 0 0 0 -0.5577 3.2445 1.1859 H 0 0 0 0 0 0 -0.4775 1.5804 -0.1813 H 0 0 0 0 0 0 -0.7242 -0.2367 -3.0909 H 0 0 0 0 0 0 0.7802 -0.5213 -2.2364 H 0 0 0 0 0 0 -1.5132 -4.2909 1.8432 H 0 0 0 0 0 0 -2.9079 -3.9432 3.8663 H 0 0 0 0 0 0 -4.9461 -2.5192 3.7499 H 0 0 0 0 0 0 -5.5895 -1.4397 1.6013 H 0 0 0 0 0 0 -4.2025 -1.7812 -0.4291 H 0 0 0 0 0 0 -4.3641 -4.9974 -0.5713 H 0 0 0 0 0 0 -5.3054 -7.1802 -0.0041 H 0 0 0 0 0 0 -1.4453 -9.0171 -0.6453 H 0 0 0 0 0 0 -0.4979 -6.7970 -1.2143 H 0 0 0 0 0 0 -5.5193 -9.1643 1.2495 H 0 0 0 0 0 0 -5.8966 -9.4246 -0.4712 H 0 0 0 0 0 0 -5.4390 -10.7788 0.5546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 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 13 14 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 48 1 0 0 0 16 49 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 21 29 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01474942 > 33.7165 > 8.65285e-05 > 1 $$$$ ZINC01477363 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.2066 1.5807 -3.0233 C 0 0 0 0 0 0 -0.4153 1.7890 -1.5557 C 0 0 0 0 0 0 -0.8650 0.9347 -0.5742 C 0 0 0 0 0 0 -0.8750 1.6479 0.6743 C 0 0 0 0 0 0 -1.2191 1.3460 2.0154 C 0 0 0 0 0 0 -1.1068 2.3146 3.0344 C 0 0 0 0 0 0 -0.6467 3.6112 2.7353 C 0 0 0 0 0 0 -0.2973 3.9414 1.4130 C 0 0 0 0 0 0 -0.4121 2.9698 0.4032 C 0 0 0 0 0 0 -0.1468 3.0097 -0.9528 N 0 0 0 0 0 0 0.1980 3.8113 -1.4585 H 0 0 0 0 0 0 -1.2757 -0.4691 -0.7222 C 0 0 0 0 0 0 -1.2543 -1.0755 -1.8542 N 0 0 0 0 0 0 -1.6554 -2.3677 -1.8734 N 0 0 0 0 0 0 -1.6995 -3.1326 -2.9746 C 0 0 0 0 0 0 -1.3729 -2.7308 -4.0898 O 0 0 0 0 0 0 -2.1778 -4.5746 -2.8038 C 0 0 0 0 0 0 -2.8751 -4.9604 -1.1589 S 0 0 0 0 0 0 -3.3045 -6.6517 -1.4279 C 0 0 0 0 0 0 -3.0265 -7.3510 -2.5304 N 0 0 0 0 0 0 -3.5110 -8.6320 -2.3048 N 0 0 0 0 0 0 -4.0619 -8.6278 -1.0831 C 0 0 0 0 0 0 -3.9422 -7.4088 -0.5217 N 0 0 0 0 0 0 -4.3546 -7.0153 0.7706 C 0 0 0 0 0 0 -3.7433 -7.5824 1.9096 C 0 0 0 0 0 0 -4.1657 -7.2029 3.1984 C 0 0 0 0 0 0 -5.1976 -6.2566 3.3524 C 0 0 0 0 0 0 -5.8088 -5.6891 2.2174 C 0 0 0 0 0 0 -5.3896 -6.0679 0.9273 C 0 0 0 0 0 0 -4.6750 -9.8154 -0.4880 C 0 0 0 0 0 0 -5.8965 -9.7372 0.2109 C 0 0 0 0 0 0 -6.4578 -10.8897 0.7897 C 0 0 0 0 0 0 -5.8083 -12.1437 0.6738 C 0 0 0 0 0 0 -4.5884 -12.2315 -0.0364 C 0 0 0 0 0 0 -4.0313 -11.0631 -0.6128 C 0 0 0 0 0 0 -4.0012 -13.4770 -0.1219 O 0 0 0 0 0 0 -2.8263 -13.6196 -0.9060 C 0 0 0 0 0 0 -6.3012 -13.3110 1.2192 O 0 0 0 0 0 0 -7.5370 -13.2660 1.9155 C 0 0 0 0 0 0 -1.1404 1.2971 -3.5103 H 0 0 0 0 0 0 0.1654 2.4809 -3.5120 H 0 0 0 0 0 0 0.5136 0.7813 -3.2018 H 0 0 0 0 0 0 -1.5733 0.3577 2.2637 H 0 0 0 0 0 0 -1.3747 2.0623 4.0512 H 0 0 0 0 0 0 -0.5621 4.3505 3.5200 H 0 0 0 0 0 0 0.0561 4.9340 1.1790 H 0 0 0 0 0 0 -1.6067 -0.9932 0.1756 H 0 0 0 0 0 0 -1.9494 -2.7702 -0.9949 H 0 0 0 0 0 0 -2.9293 -4.7764 -3.5680 H 0 0 0 0 0 0 -1.3342 -5.2361 -3.0033 H 0 0 0 0 0 0 -2.9529 -8.3116 1.8001 H 0 0 0 0 0 0 -3.6980 -7.6390 4.0695 H 0 0 0 0 0 0 -5.5204 -5.9660 4.3423 H 0 0 0 0 0 0 -6.6000 -4.9627 2.3365 H 0 0 0 0 0 0 -5.8640 -5.6288 0.0610 H 0 0 0 0 0 0 -6.4121 -8.7929 0.3051 H 0 0 0 0 0 0 -7.3921 -10.7850 1.3187 H 0 0 0 0 0 0 -3.1011 -11.0963 -1.1593 H 0 0 0 0 0 0 -2.5206 -14.6657 -0.9068 H 0 0 0 0 0 0 -2.9992 -13.3265 -1.9425 H 0 0 0 0 0 0 -2.0007 -13.0361 -0.4966 H 0 0 0 0 0 0 -7.7850 -14.2663 2.2702 H 0 0 0 0 0 0 -7.4802 -12.6125 2.7869 H 0 0 0 0 0 0 -8.3491 -12.9365 1.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 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 17 49 1 0 0 0 17 50 1 0 0 0 18 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 2 0 0 0 22 23 1 0 0 0 22 30 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC01477363 > 30.8116 > 6.96767e-05 > 1 $$$$ ZINC01478231 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.2821 10.5340 -1.1061 C 0 0 0 0 0 0 1.2622 9.8575 -0.1889 C 0 0 0 0 0 0 1.1842 8.4871 -0.5476 O 0 0 0 0 0 0 0.3205 7.6635 0.1467 C 0 0 0 0 0 0 -0.5010 8.1121 1.2092 C 0 0 0 0 0 0 -1.3580 7.2179 1.8730 C 0 0 0 0 0 0 -1.4045 5.8679 1.4845 C 0 0 0 0 0 0 -0.5975 5.3905 0.4288 C 0 0 0 0 0 0 0.2694 6.3028 -0.2402 C 0 0 0 0 0 0 1.0773 5.9043 -1.2712 O 0 0 0 0 0 0 -0.7188 3.9542 0.0954 C 0 0 0 0 0 0 -0.0460 3.3872 -0.8415 N 0 0 0 0 0 0 -0.2498 2.0647 -1.0457 N 0 0 0 0 0 0 0.3745 1.3402 -1.9867 C 0 0 0 0 0 0 1.2019 1.8181 -2.7597 O 0 0 0 0 0 0 0.0235 -0.1451 -2.0775 C 0 0 0 0 0 0 -1.2816 -0.6958 -0.9221 S 0 0 0 0 0 0 -1.3463 -2.4035 -1.3671 C 0 0 0 0 0 0 -0.5807 -2.9885 -2.2906 N 0 0 0 0 0 0 -0.9395 -4.3295 -2.2925 N 0 0 0 0 0 0 -1.9085 -4.4729 -1.3776 C 0 0 0 0 0 0 -2.1737 -3.2891 -0.7909 N 0 0 0 0 0 0 -3.0925 -3.0347 0.2510 C 0 0 0 0 0 0 -2.8877 -3.5995 1.5266 C 0 0 0 0 0 0 -3.8096 -3.3592 2.5637 C 0 0 0 0 0 0 -4.9496 -2.5482 2.3364 C 0 0 0 0 0 0 -5.1433 -1.9888 1.0577 C 0 0 0 0 0 0 -4.2252 -2.2280 0.0179 C 0 0 0 0 0 0 -5.9000 -2.2611 3.2903 O 0 0 0 0 0 0 -5.7445 -2.8259 4.5841 C 0 0 0 0 0 0 -2.5394 -5.7611 -1.0859 C 0 0 0 0 0 0 -3.9375 -5.8702 -0.9105 C 0 0 0 0 0 0 -4.5234 -7.1174 -0.6172 C 0 0 0 0 0 0 -3.7162 -8.2653 -0.5022 C 0 0 0 0 0 0 -2.3235 -8.1664 -0.6841 C 0 0 0 0 0 0 -1.7384 -6.9185 -0.9760 C 0 0 0 0 0 0 3.2643 10.0726 -1.0015 H 0 0 0 0 0 0 1.9828 10.4464 -2.1508 H 0 0 0 0 0 0 2.3802 11.5936 -0.8708 H 0 0 0 0 0 0 0.2896 10.3381 -0.3048 H 0 0 0 0 0 0 1.5776 9.9624 0.8503 H 0 0 0 0 0 0 -0.4918 9.1406 1.5345 H 0 0 0 0 0 0 -1.9810 7.5701 2.6826 H 0 0 0 0 0 0 -2.0712 5.1991 2.0096 H 0 0 0 0 0 0 0.9790 4.9782 -1.4652 H 0 0 0 0 0 0 -1.4204 3.3626 0.6861 H 0 0 0 0 0 0 -0.9202 1.6005 -0.4486 H 0 0 0 0 0 0 -0.2883 -0.3584 -3.1006 H 0 0 0 0 0 0 0.9326 -0.7191 -1.8949 H 0 0 0 0 0 0 -2.0254 -4.2234 1.7143 H 0 0 0 0 0 0 -3.6193 -3.8105 3.5252 H 0 0 0 0 0 0 -6.0098 -1.3698 0.8751 H 0 0 0 0 0 0 -4.3952 -1.7905 -0.9554 H 0 0 0 0 0 0 -5.7512 -3.9161 4.5469 H 0 0 0 0 0 0 -4.8239 -2.4853 5.0599 H 0 0 0 0 0 0 -6.5762 -2.5132 5.2154 H 0 0 0 0 0 0 -4.5687 -4.9990 -1.0062 H 0 0 0 0 0 0 -5.5931 -7.1940 -0.4846 H 0 0 0 0 0 0 -4.1656 -9.2229 -0.2806 H 0 0 0 0 0 0 -1.7032 -9.0475 -0.6033 H 0 0 0 0 0 0 -0.6691 -6.8467 -1.1194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 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 13 14 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 48 1 0 0 0 16 49 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 21 31 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01478231 > 32.3359 > 5.73453e-05 > 1 $$$$ ZINC01479299 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.4043 -7.6606 2.6184 C 0 0 0 0 0 0 2.4101 -7.0093 1.6555 C 0 0 0 0 0 0 1.3192 -6.5061 2.4127 O 0 0 0 0 0 0 0.2757 -5.9099 1.7393 C 0 0 0 0 0 0 -0.8250 -5.4939 2.5141 C 0 0 0 0 0 0 -1.9364 -4.8708 1.9161 C 0 0 0 0 0 0 -1.9556 -4.6491 0.5216 C 0 0 0 0 0 0 -0.8603 -5.0683 -0.2649 C 0 0 0 0 0 0 0.2476 -5.6936 0.3389 C 0 0 0 0 0 0 -3.0688 -3.9931 -0.0870 N 0 0 0 0 0 0 -4.0478 -4.7780 -0.6184 C 0 0 0 0 0 0 -4.0098 -6.0125 -0.6348 O 0 0 0 0 0 0 -5.2277 -4.0646 -1.2109 C 0 0 0 0 0 0 -6.3080 -4.7727 -1.7818 C 0 0 0 0 0 0 -7.4012 -4.0708 -2.3259 C 0 0 0 0 0 0 -7.4148 -2.6630 -2.2993 C 0 0 0 0 0 0 -6.3371 -1.9572 -1.7299 C 0 0 0 0 0 0 -5.2402 -2.6544 -1.1838 C 0 0 0 0 0 0 -4.1807 -1.9331 -0.6279 N 0 0 0 0 0 0 -3.1671 -2.5713 -0.1227 C 0 0 0 0 0 0 -1.7128 -1.7299 0.6078 S 0 0 0 0 0 0 -2.1692 0.0224 0.4028 C 0 0 0 0 0 0 -1.1427 1.0219 0.9370 C 0 0 0 0 0 0 -1.2905 2.2178 0.6933 O 0 0 0 0 0 0 -0.1199 0.5402 1.6622 N 0 0 0 0 0 0 0.8598 1.3036 2.2013 N 0 0 0 0 0 0 1.7803 0.6982 2.8634 C 0 0 0 0 0 0 2.8961 1.4209 3.4939 C 0 0 0 0 0 0 3.0171 2.8262 3.4040 C 0 0 0 0 0 0 4.0955 3.4942 4.0169 C 0 0 0 0 0 0 5.0762 2.7654 4.7336 C 0 0 0 0 0 0 4.9511 1.3653 4.8202 C 0 0 0 0 0 0 3.8734 0.6964 4.2080 C 0 0 0 0 0 0 6.1614 3.3341 5.3626 O 0 0 0 0 0 0 6.3123 4.7445 5.2931 C 0 0 0 0 0 0 2.9364 -8.4791 3.1657 H 0 0 0 0 0 0 4.2626 -8.0636 2.0808 H 0 0 0 0 0 0 3.7726 -6.9379 3.3467 H 0 0 0 0 0 0 2.0632 -7.7482 0.9312 H 0 0 0 0 0 0 2.9019 -6.2008 1.1124 H 0 0 0 0 0 0 -0.8151 -5.6616 3.5812 H 0 0 0 0 0 0 -2.7699 -4.5658 2.5324 H 0 0 0 0 0 0 -0.8655 -4.9144 -1.3345 H 0 0 0 0 0 0 1.0641 -5.9995 -0.2966 H 0 0 0 0 0 0 -6.2988 -5.8538 -1.8018 H 0 0 0 0 0 0 -8.2280 -4.6126 -2.7626 H 0 0 0 0 0 0 -8.2524 -2.1229 -2.7162 H 0 0 0 0 0 0 -6.3552 -0.8767 -1.7146 H 0 0 0 0 0 0 -3.1179 0.2070 0.9072 H 0 0 0 0 0 0 -2.3270 0.2268 -0.6566 H 0 0 0 0 0 0 -0.0533 -0.4547 1.8200 H 0 0 0 0 0 0 1.7533 -0.3873 2.9740 H 0 0 0 0 0 0 2.2808 3.4038 2.8622 H 0 0 0 0 0 0 4.1453 4.5678 3.9207 H 0 0 0 0 0 0 5.6935 0.8001 5.3646 H 0 0 0 0 0 0 3.8057 -0.3785 4.2929 H 0 0 0 0 0 0 7.2109 5.0373 5.8359 H 0 0 0 0 0 0 6.4251 5.0832 4.2623 H 0 0 0 0 0 0 5.4674 5.2591 5.7530 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479299 > 38.7911 > 7.09126e-05 > 1 $$$$ ZINC01479315 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -11.5413 8.2558 -2.7053 C 0 0 0 0 0 0 -11.3829 7.0914 -1.7261 C 0 0 0 0 0 0 -11.4188 5.8788 -2.4645 O 0 0 0 0 0 0 -11.3343 4.6900 -1.7735 C 0 0 0 0 0 0 -11.4516 3.5066 -2.5290 C 0 0 0 0 0 0 -11.3735 2.2438 -1.9122 C 0 0 0 0 0 0 -11.1685 2.1507 -0.5181 C 0 0 0 0 0 0 -11.0561 3.3309 0.2491 C 0 0 0 0 0 0 -11.1378 4.5914 -0.3734 C 0 0 0 0 0 0 -11.0615 0.8722 0.1093 N 0 0 0 0 0 0 -12.1917 0.3443 0.6578 C 0 0 0 0 0 0 -13.2852 0.9188 0.6723 O 0 0 0 0 0 0 -12.0622 -1.0186 1.2725 C 0 0 0 0 0 0 -13.1673 -1.6703 1.8628 C 0 0 0 0 0 0 -13.0104 -2.9509 2.4277 C 0 0 0 0 0 0 -11.7506 -3.5794 2.4026 C 0 0 0 0 0 0 -10.6486 -2.9291 1.8140 C 0 0 0 0 0 0 -10.7997 -1.6472 1.2470 C 0 0 0 0 0 0 -9.6918 -1.0198 0.6720 N 0 0 0 0 0 0 -9.8258 0.1620 0.1473 C 0 0 0 0 0 0 -8.4391 1.0884 -0.6109 S 0 0 0 0 0 0 -7.0610 -0.0848 -0.3963 C 0 0 0 0 0 0 -5.7173 0.3887 -0.9518 C 0 0 0 0 0 0 -4.7126 -0.2847 -0.7325 O 0 0 0 0 0 0 -5.7048 1.5261 -1.6664 N 0 0 0 0 0 0 -4.5962 2.0731 -2.2193 N 0 0 0 0 0 0 -4.7464 3.1660 -2.8796 C 0 0 0 0 0 0 -3.6462 3.8985 -3.5470 C 0 0 0 0 0 0 -4.0301 4.9499 -4.4115 C 0 0 0 0 0 0 -3.0706 5.7094 -5.1038 C 0 0 0 0 0 0 -1.7062 5.4261 -4.9359 C 0 0 0 0 0 0 -1.3053 4.3882 -4.0759 C 0 0 0 0 0 0 -2.2606 3.6110 -3.3694 C 0 0 0 0 0 0 -1.8870 2.6012 -2.5052 O 0 0 0 0 0 0 -0.5221 2.2197 -2.4292 C 0 0 0 0 0 0 -11.5201 9.2119 -2.1824 H 0 0 0 0 0 0 -10.7384 8.2575 -3.4425 H 0 0 0 0 0 0 -12.4881 8.1871 -3.2413 H 0 0 0 0 0 0 -12.1911 7.1159 -0.9933 H 0 0 0 0 0 0 -10.4346 7.1857 -1.1948 H 0 0 0 0 0 0 -11.6087 3.5724 -3.5957 H 0 0 0 0 0 0 -11.4711 1.3516 -2.5137 H 0 0 0 0 0 0 -10.9088 3.2751 1.3182 H 0 0 0 0 0 0 -11.0474 5.4689 0.2477 H 0 0 0 0 0 0 -14.1352 -1.1885 1.8817 H 0 0 0 0 0 0 -13.8560 -3.4497 2.8793 H 0 0 0 0 0 0 -11.6282 -4.5617 2.8355 H 0 0 0 0 0 0 -9.6850 -3.4183 1.7998 H 0 0 0 0 0 0 -7.3149 -1.0279 -0.8806 H 0 0 0 0 0 0 -6.9362 -0.2962 0.6661 H 0 0 0 0 0 0 -6.5684 2.0297 -1.8036 H 0 0 0 0 0 0 -5.7457 3.5940 -2.9744 H 0 0 0 0 0 0 -5.0753 5.1820 -4.5572 H 0 0 0 0 0 0 -3.3816 6.5073 -5.7630 H 0 0 0 0 0 0 -0.9637 6.0068 -5.4643 H 0 0 0 0 0 0 -0.2462 4.2119 -3.9710 H 0 0 0 0 0 0 0.0945 3.0231 -2.0244 H 0 0 0 0 0 0 -0.4286 1.3649 -1.7593 H 0 0 0 0 0 0 -0.1355 1.9176 -3.4034 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479315 > 50.8312 > 0.0001076 > 1 $$$$ ZINC01479349 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.4452 -9.0864 -3.0543 C 0 0 0 0 0 0 -2.1468 -7.9949 -2.0250 C 0 0 0 0 0 0 -1.7225 -6.8308 -2.7189 O 0 0 0 0 0 0 -1.3656 -5.7233 -1.9813 C 0 0 0 0 0 0 -0.8868 -4.6097 -2.6992 C 0 0 0 0 0 0 -0.5024 -3.4307 -2.0336 C 0 0 0 0 0 0 -0.5998 -3.3504 -0.6271 C 0 0 0 0 0 0 -1.0719 -4.4636 0.1025 C 0 0 0 0 0 0 -1.4527 -5.6413 -0.5691 C 0 0 0 0 0 0 -0.2370 -2.1472 0.0513 N 0 0 0 0 0 0 1.0292 -2.0624 0.5477 C 0 0 0 0 0 0 1.8613 -2.9724 0.4755 O 0 0 0 0 0 0 1.3994 -0.7707 1.2161 C 0 0 0 0 0 0 2.6862 -0.5630 1.7596 C 0 0 0 0 0 0 3.0005 0.6632 2.3769 C 0 0 0 0 0 0 2.0300 1.6808 2.4509 C 0 0 0 0 0 0 0.7467 1.4732 1.9089 C 0 0 0 0 0 0 0.4264 0.2478 1.2898 C 0 0 0 0 0 0 -0.8541 0.0631 0.7626 N 0 0 0 0 0 0 -1.1543 -1.0648 0.1902 C 0 0 0 0 0 0 -2.8075 -1.4266 -0.5118 S 0 0 0 0 0 0 -3.6923 0.1297 -0.1714 C 0 0 0 0 0 0 -5.1435 0.1647 -0.6519 C 0 0 0 0 0 0 -5.8545 1.1163 -0.3353 O 0 0 0 0 0 0 -5.5756 -0.8553 -1.4116 N 0 0 0 0 0 0 -6.8303 -0.9582 -1.9098 N 0 0 0 0 0 0 -7.1000 -1.9999 -2.6129 C 0 0 0 0 0 0 -8.4274 -2.2230 -3.2061 C 0 0 0 0 0 0 -9.4826 -1.2988 -3.0346 C 0 0 0 0 0 0 -10.7405 -1.5439 -3.6163 C 0 0 0 0 0 0 -10.9561 -2.7115 -4.3728 C 0 0 0 0 0 0 -9.9089 -3.6483 -4.5544 C 0 0 0 0 0 0 -8.6543 -3.3903 -3.9664 C 0 0 0 0 0 0 -10.0281 -4.8153 -5.2768 O 0 0 0 0 0 0 -11.2792 -5.1022 -5.8848 C 0 0 0 0 0 0 -1.5574 -9.3196 -3.6424 H 0 0 0 0 0 0 -2.7757 -10.0036 -2.5670 H 0 0 0 0 0 0 -3.2291 -8.7698 -3.7424 H 0 0 0 0 0 0 -1.3673 -8.3375 -1.3425 H 0 0 0 0 0 0 -3.0453 -7.7850 -1.4427 H 0 0 0 0 0 0 -0.8104 -4.6663 -3.7753 H 0 0 0 0 0 0 -0.1343 -2.5924 -2.6075 H 0 0 0 0 0 0 -1.1423 -4.4202 1.1800 H 0 0 0 0 0 0 -1.8076 -6.4696 0.0242 H 0 0 0 0 0 0 3.4323 -1.3437 1.7023 H 0 0 0 0 0 0 3.9853 0.8223 2.7927 H 0 0 0 0 0 0 2.2692 2.6220 2.9242 H 0 0 0 0 0 0 0.0075 2.2593 1.9709 H 0 0 0 0 0 0 -3.6833 0.3160 0.9029 H 0 0 0 0 0 0 -3.1582 0.9555 -0.6419 H 0 0 0 0 0 0 -4.9416 -1.6098 -1.6307 H 0 0 0 0 0 0 -6.3336 -2.7571 -2.7883 H 0 0 0 0 0 0 -9.3333 -0.3971 -2.4563 H 0 0 0 0 0 0 -11.5422 -0.8325 -3.4807 H 0 0 0 0 0 0 -11.9341 -2.8643 -4.8030 H 0 0 0 0 0 0 -7.8597 -4.1083 -4.1085 H 0 0 0 0 0 0 -12.0715 -5.1971 -5.1411 H 0 0 0 0 0 0 -11.5543 -4.3366 -6.6116 H 0 0 0 0 0 0 -11.2115 -6.0512 -6.4164 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01479349 > 39.1603 > 6.30398e-05 > 1 $$$$ ZINC01479521 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -13.2487 6.5742 4.7496 C 0 0 0 0 0 0 -13.0200 5.2247 4.0670 C 0 0 0 0 0 0 -12.4949 5.4641 2.7693 O 0 0 0 0 0 0 -12.2325 4.3820 1.9588 C 0 0 0 0 0 0 -11.7526 4.6611 0.6638 C 0 0 0 0 0 0 -11.4576 3.6209 -0.2372 C 0 0 0 0 0 0 -11.6389 2.2788 0.1545 C 0 0 0 0 0 0 -12.1169 1.9865 1.4484 C 0 0 0 0 0 0 -12.4130 3.0305 2.3459 C 0 0 0 0 0 0 -11.3587 1.2303 -0.7490 N 0 0 0 0 0 0 -12.2340 0.3641 -1.2986 C 0 0 0 0 0 0 -11.5851 -0.5263 -2.0605 N 0 0 0 0 0 0 -10.2372 -0.2042 -1.9962 N 0 0 0 0 0 0 -10.1468 0.8557 -1.1900 C 0 0 0 0 0 0 -8.6468 1.6640 -0.7279 S 0 0 0 0 0 0 -7.4618 0.6274 -1.6569 C 0 0 0 0 0 0 -5.9947 1.0295 -1.5023 C 0 0 0 0 0 0 -5.1253 0.3653 -2.0636 O 0 0 0 0 0 0 -5.7311 2.1051 -0.7442 N 0 0 0 0 0 0 -4.4922 2.6046 -0.5255 N 0 0 0 0 0 0 -4.3920 3.6257 0.2490 C 0 0 0 0 0 0 -3.1050 4.2759 0.5701 C 0 0 0 0 0 0 -3.0367 5.0171 1.7716 C 0 0 0 0 0 0 -1.8408 5.6455 2.1667 C 0 0 0 0 0 0 -0.6967 5.5448 1.3566 C 0 0 0 0 0 0 -0.7528 4.8214 0.1514 C 0 0 0 0 0 0 -1.9488 4.1831 -0.2535 C 0 0 0 0 0 0 -2.0090 3.5260 -1.4598 O 0 0 0 0 0 0 -0.9518 2.6221 -1.7395 C 0 0 0 0 0 0 -1.4570 1.6159 -2.7746 C 0 0 0 0 0 0 -13.6849 0.3267 -1.1177 C 0 0 0 0 0 0 -14.3500 -0.9076 -0.9818 C 0 0 0 0 0 0 -15.7453 -0.9160 -0.8005 C 0 0 0 0 0 0 -16.4265 0.3123 -0.7705 C 0 0 0 0 0 0 -15.8041 1.4986 -0.9061 N 0 0 0 0 0 0 -14.4668 1.4994 -1.0826 C 0 0 0 0 0 0 -13.9523 7.1836 4.1819 H 0 0 0 0 0 0 -13.6531 6.4415 5.7531 H 0 0 0 0 0 0 -12.3156 7.1315 4.8343 H 0 0 0 0 0 0 -13.9645 4.6820 4.0023 H 0 0 0 0 0 0 -12.3214 4.6293 4.6569 H 0 0 0 0 0 0 -11.6126 5.6885 0.3602 H 0 0 0 0 0 0 -11.0932 3.8591 -1.2263 H 0 0 0 0 0 0 -12.2608 0.9611 1.7579 H 0 0 0 0 0 0 -12.7778 2.7677 3.3268 H 0 0 0 0 0 0 -7.7106 0.6593 -2.7181 H 0 0 0 0 0 0 -7.5634 -0.4099 -1.3363 H 0 0 0 0 0 0 -6.5040 2.5900 -0.3117 H 0 0 0 0 0 0 -5.2868 4.0358 0.7198 H 0 0 0 0 0 0 -3.9046 5.0986 2.4099 H 0 0 0 0 0 0 -1.8016 6.2041 3.0910 H 0 0 0 0 0 0 0.2221 6.0302 1.6528 H 0 0 0 0 0 0 0.1270 4.7769 -0.4726 H 0 0 0 0 0 0 -0.0883 3.1606 -2.1309 H 0 0 0 0 0 0 -0.6398 2.0939 -0.8365 H 0 0 0 0 0 0 -2.3240 1.0732 -2.3942 H 0 0 0 0 0 0 -1.7599 2.1182 -3.6931 H 0 0 0 0 0 0 -0.6872 0.8865 -3.0249 H 0 0 0 0 0 0 -13.7985 -1.8365 -1.0113 H 0 0 0 0 0 0 -16.2847 -1.8454 -0.6920 H 0 0 0 0 0 0 -17.4975 0.3432 -0.6343 H 0 0 0 0 0 0 -14.0137 2.4722 -1.2018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 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 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 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 M END > ZINC01479521 > 7.35173 > 0.000102163 > 1 $$$$ ZINC01482717 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.8074 -7.0499 -1.0455 C 0 0 0 0 0 0 -0.9991 -6.4599 0.2318 O 0 0 0 0 0 0 -0.7987 -5.1022 0.3538 C 0 0 0 0 0 0 -0.9981 -4.5383 1.6282 C 0 0 0 0 0 0 -0.8156 -3.1589 1.8439 C 0 0 0 0 0 0 -0.4279 -2.3103 0.7864 C 0 0 0 0 0 0 -0.2274 -2.8730 -0.4942 C 0 0 0 0 0 0 -0.4099 -4.2529 -0.7105 C 0 0 0 0 0 0 -0.2474 -0.8737 1.0574 C 0 0 0 0 0 0 0.0994 0.0698 0.1631 C 0 0 0 0 0 0 0.2843 1.5364 0.4925 C 0 0 0 0 0 0 1.5844 2.0247 0.0682 N 0 0 0 0 0 0 2.7276 2.2988 0.8028 C 0 0 0 0 0 0 3.6607 2.7854 -0.0652 C 0 0 0 0 0 0 3.0117 2.7504 -1.3326 C 0 0 0 0 0 0 1.7700 2.2833 -1.2434 N 0 0 0 0 0 0 3.7357 3.1980 -2.5719 C 0 0 0 0 0 0 4.9271 3.5136 -2.5328 O 0 0 0 0 0 0 2.9811 3.2343 -3.6673 N 0 0 0 0 0 0 3.3476 3.7227 -4.9871 C 0 0 1 0 0 0 4.1542 4.4523 -4.9017 H 0 0 0 0 0 0 3.7847 2.5706 -5.9133 C 0 0 0 0 0 0 5.0492 1.8306 -5.5042 C 0 0 0 0 0 0 6.3128 2.4119 -5.7341 C 0 0 0 0 0 0 7.4852 1.7311 -5.3519 C 0 0 0 0 0 0 7.3975 0.4662 -4.7381 C 0 0 0 0 0 0 6.1363 -0.1161 -4.5047 C 0 0 0 0 0 0 4.9642 0.5649 -4.8874 C 0 0 0 0 0 0 2.1244 4.4601 -5.5344 C 0 0 0 0 0 0 1.0091 4.1225 -5.0703 O 0 0 0 0 0 0 2.8276 2.0983 2.2441 C 0 0 0 0 0 0 3.2759 3.1388 3.0785 C 0 0 0 0 0 0 3.3736 2.9106 4.4601 C 0 0 0 0 0 0 3.0644 1.7330 5.0356 N 0 0 0 0 0 0 2.6522 0.7311 4.2369 C 0 0 0 0 0 0 2.5187 0.8633 2.8460 C 0 0 0 0 0 0 0.2190 -6.9236 -1.3929 H 0 0 0 0 0 0 -1.0037 -8.1200 -0.9808 H 0 0 0 0 0 0 -1.4934 -6.6330 -1.7841 H 0 0 0 0 0 0 -1.2953 -5.1737 2.4492 H 0 0 0 0 0 0 -0.9771 -2.7557 2.8327 H 0 0 0 0 0 0 0.0701 -2.2596 -1.3310 H 0 0 0 0 0 0 -0.2438 -4.6321 -1.7068 H 0 0 0 0 0 0 -0.4101 -0.5634 2.0794 H 0 0 0 0 0 0 0.2709 -0.1753 -0.8746 H 0 0 0 0 0 0 -0.4836 2.1119 -0.0267 H 0 0 0 0 0 0 0.1498 1.7234 1.5577 H 0 0 0 0 0 0 4.6663 3.1111 0.1515 H 0 0 0 0 0 0 1.9741 3.1295 -3.5755 H 0 0 0 0 0 0 2.9633 1.8602 -6.0147 H 0 0 0 0 0 0 3.9415 2.9731 -6.9152 H 0 0 0 0 0 0 6.3782 3.3883 -6.1925 H 0 0 0 0 0 0 8.4489 2.1867 -5.5224 H 0 0 0 0 0 0 8.2960 -0.0517 -4.4383 H 0 0 0 0 0 0 6.0645 -1.0806 -4.0250 H 0 0 0 0 0 0 3.9965 0.1244 -4.6959 H 0 0 0 0 0 0 3.5367 4.1009 2.6616 H 0 0 0 0 0 0 3.7093 3.6952 5.1220 H 0 0 0 0 0 0 2.4227 -0.2064 4.7216 H 0 0 0 0 0 0 2.1991 0.0246 2.2455 H 0 0 0 0 0 0 2.3199 5.3231 -6.4144 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 16 1 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 48 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 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 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 29 30 2 0 0 0 29 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC01482717 > 20_S_19_29_22_21 > -52.0028 > 6.72638e-05 > 1 > 20_S_19_29_22_21 $$$$ ZINC01483550 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 2.2302 5.7828 -1.1745 C 0 0 0 0 0 0 2.3293 4.3868 -0.9358 O 0 0 0 0 0 0 1.1729 3.6931 -0.6542 C 0 0 0 0 0 0 1.3061 2.3203 -0.3693 C 0 0 0 0 0 0 0.1783 1.5319 -0.0720 C 0 0 0 0 0 0 -1.1093 2.1093 -0.0454 C 0 0 0 0 0 0 -1.2495 3.4804 -0.3428 C 0 0 0 0 0 0 -0.1212 4.2693 -0.6406 C 0 0 0 0 0 0 -2.3060 1.2870 0.2298 C 0 0 0 0 0 0 -2.5508 0.6553 1.4116 C 0 0 0 0 0 0 -3.6985 -0.1822 1.5613 C 0 0 0 0 0 0 -4.5832 -0.9052 1.7542 N 0 0 0 0 0 0 -1.6985 0.7732 2.6031 C 0 0 0 0 0 0 -0.9465 1.7192 2.8328 O 0 0 0 0 0 0 -1.8435 -0.2542 3.4687 N 0 0 0 0 0 0 -1.1650 -0.4734 4.6937 C 0 0 0 0 0 0 -0.0514 0.2463 5.2237 C 0 0 0 0 0 0 0.2619 -0.3397 6.4214 C 0 0 0 0 0 0 -0.6207 -1.3889 6.6151 N 0 0 0 0 0 0 -1.4964 -1.4709 5.5649 C 0 0 0 0 0 0 -2.5026 -2.5612 5.6710 C 0 0 0 0 0 0 -2.0643 -3.4569 7.1961 S 0 0 0 0 0 0 -0.7403 -2.3186 7.7119 C 0 0 1 0 0 0 -1.0575 -1.7665 8.5976 H 0 0 0 0 0 0 0.5463 -3.0853 7.9739 C 0 0 0 0 0 0 1.0044 -3.2831 9.2894 C 0 0 0 0 0 0 2.1982 -3.9967 9.4922 C 0 0 0 0 0 0 2.8851 -4.4898 8.3697 C 0 0 0 0 0 0 2.4532 -4.3098 7.1076 N 0 0 0 0 0 0 1.3076 -3.6248 6.9178 C 0 0 0 0 0 0 -3.2624 1.1630 -0.8879 C 0 0 0 0 0 0 -2.8328 0.6447 -2.1273 C 0 0 0 0 0 0 -3.7280 0.5318 -3.2089 C 0 0 0 0 0 0 -5.0759 0.9441 -3.0694 C 0 0 0 0 0 0 -5.4979 1.4710 -1.8336 C 0 0 0 0 0 0 -4.6027 1.5853 -0.7531 C 0 0 0 0 0 0 -6.0186 0.8709 -4.0708 O 0 0 0 0 0 0 -5.6234 0.3349 -5.3249 C 0 0 0 0 0 0 1.6242 5.9939 -2.0566 H 0 0 0 0 0 0 1.8117 6.3059 -0.3136 H 0 0 0 0 0 0 3.2257 6.1884 -1.3543 H 0 0 0 0 0 0 2.2874 1.8695 -0.3767 H 0 0 0 0 0 0 0.3087 0.4820 0.1433 H 0 0 0 0 0 0 -2.2298 3.9340 -0.3414 H 0 0 0 0 0 0 -0.2771 5.3146 -0.8565 H 0 0 0 0 0 0 -2.5227 -0.9601 3.2294 H 0 0 0 0 0 0 0.4663 1.0908 4.7896 H 0 0 0 0 0 0 1.0314 -0.1148 7.1463 H 0 0 0 0 0 0 -3.5114 -2.1551 5.7469 H 0 0 0 0 0 0 -2.4563 -3.2299 4.8114 H 0 0 0 0 0 0 0.4522 -2.8951 10.1328 H 0 0 0 0 0 0 2.5823 -4.1685 10.4868 H 0 0 0 0 0 0 3.8048 -5.0433 8.4888 H 0 0 0 0 0 0 0.9925 -3.5061 5.8913 H 0 0 0 0 0 0 -1.8063 0.3317 -2.2547 H 0 0 0 0 0 0 -3.3535 0.1278 -4.1366 H 0 0 0 0 0 0 -6.5224 1.7932 -1.7166 H 0 0 0 0 0 0 -4.9544 2.0038 0.1787 H 0 0 0 0 0 0 -4.8359 0.9340 -5.7840 H 0 0 0 0 0 0 -5.2838 -0.6972 -5.2282 H 0 0 0 0 0 0 -6.4770 0.3384 -6.0025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 20 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 23 1 0 0 0 19 20 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 23 1 0 0 0 23 24 1 0 0 0 23 25 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 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01483550 > 23_S_22_19_25_24 > 8.37005 > 8.92034e-05 > 1 > 23_S_22_19_25_24 $$$$ ZINC01484456 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 10.0447 -1.9487 2.8439 C 0 0 0 0 0 0 9.4268 -2.7361 1.6843 C 0 0 0 0 0 0 9.3840 -1.9253 0.3805 C 0 0 0 0 0 0 8.8002 -2.6855 -0.7175 N 0 0 0 0 0 0 9.6574 -3.6179 -1.4478 C 0 0 0 0 0 0 10.9912 -3.0438 -1.9096 C 0 0 0 0 0 0 11.0408 -1.8655 -2.6825 C 0 0 0 0 0 0 12.2824 -1.3145 -3.0640 C 0 0 0 0 0 0 13.4985 -1.9259 -2.6817 C 0 0 0 0 0 0 13.4304 -3.1299 -1.9417 C 0 0 0 0 0 0 12.1939 -3.6837 -1.5563 C 0 0 0 0 0 0 14.8140 -1.3041 -2.9645 C 0 0 0 0 0 0 15.7255 -1.1965 -1.8850 C 0 0 0 0 0 0 16.9917 -0.6036 -2.0393 C 0 0 0 0 0 0 17.3717 -0.0975 -3.2916 C 0 0 0 0 0 0 16.4785 -0.1924 -4.3730 C 0 0 0 0 0 0 15.2044 -0.7876 -4.2352 C 0 0 0 0 0 0 14.3687 -0.8397 -5.4496 C 0 0 0 0 0 0 14.2042 -1.9627 -6.1589 N 0 5 0 0 0 0 13.5288 -1.5281 -7.2349 N 0 0 0 0 0 0 13.3515 -0.1978 -7.1602 N 0 0 0 0 0 0 13.9067 0.2748 -6.0340 N 0 0 0 0 0 0 7.4628 -2.7268 -0.8739 C 0 0 0 0 0 0 6.5476 -3.7694 -0.5006 C 0 0 0 0 0 0 5.3345 -3.2540 -0.8553 C 0 0 0 0 0 0 5.5337 -1.9942 -1.3779 N 0 0 0 0 0 0 6.8427 -1.6553 -1.3688 N 0 0 0 0 0 0 4.5559 -1.0472 -1.8709 C 0 0 0 0 0 0 4.1333 -0.0649 -0.7708 C 0 0 0 0 0 0 3.0770 0.9117 -1.2518 C 0 0 0 0 0 0 1.7084 0.6106 -1.0914 C 0 0 0 0 0 0 0.7282 1.5146 -1.5453 C 0 0 0 0 0 0 1.1133 2.7210 -2.1621 C 0 0 0 0 0 0 2.4795 3.0224 -2.3259 C 0 0 0 0 0 0 3.4600 2.1190 -1.8719 C 0 0 0 0 0 0 3.4745 -4.0476 -0.6782 Br 0 0 0 0 0 0 6.7871 -5.1063 0.1508 C 0 0 0 0 0 0 5.7992 -5.8077 0.4614 O 0 0 0 0 0 0 11.0698 -1.6577 2.6140 H 0 0 0 0 0 0 9.4726 -1.0444 3.0508 H 0 0 0 0 0 0 10.0615 -2.5521 3.7513 H 0 0 0 0 0 0 8.4183 -3.0534 1.9536 H 0 0 0 0 0 0 9.9926 -3.6551 1.5241 H 0 0 0 0 0 0 10.3862 -1.5883 0.1170 H 0 0 0 0 0 0 8.7939 -1.0202 0.5286 H 0 0 0 0 0 0 9.8422 -4.4874 -0.8171 H 0 0 0 0 0 0 9.1236 -3.9899 -2.3233 H 0 0 0 0 0 0 10.1218 -1.3749 -2.9688 H 0 0 0 0 0 0 12.2995 -0.4048 -3.6481 H 0 0 0 0 0 0 14.3410 -3.6306 -1.6513 H 0 0 0 0 0 0 12.1670 -4.5936 -0.9752 H 0 0 0 0 0 0 15.4380 -1.5667 -0.9125 H 0 0 0 0 0 0 17.6631 -0.5342 -1.1970 H 0 0 0 0 0 0 18.3381 0.3629 -3.4292 H 0 0 0 0 0 0 16.7540 0.1915 -5.3446 H 0 0 0 0 0 0 3.6941 -1.5986 -2.2469 H 0 0 0 0 0 0 4.9843 -0.5132 -2.7200 H 0 0 0 0 0 0 5.0047 0.4884 -0.4169 H 0 0 0 0 0 0 3.7517 -0.6144 0.0909 H 0 0 0 0 0 0 1.4094 -0.3170 -0.6237 H 0 0 0 0 0 0 -0.3185 1.2785 -1.4222 H 0 0 0 0 0 0 0.3620 3.4129 -2.5129 H 0 0 0 0 0 0 2.7789 3.9441 -2.8029 H 0 0 0 0 0 0 4.5079 2.3501 -2.0046 H 0 0 0 0 0 0 7.9509 -5.4993 0.3832 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 46 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 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 18 22 2 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 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 M CHG 2 19 -1 65 -1 M END > ZINC01484456 > 76.6363 > 9.6516e-05 > 1 $$$$ ZINC01484457 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 10.0606 -1.9798 2.8013 C 0 0 0 0 0 0 9.4408 -2.7620 1.6391 C 0 0 0 0 0 0 9.3689 -1.9353 0.3467 C 0 0 0 0 0 0 8.7824 -2.6902 -0.7536 N 0 0 0 0 0 0 9.6381 -3.6145 -1.4959 C 0 0 0 0 0 0 10.9771 -3.0403 -1.9421 C 0 0 0 0 0 0 11.0352 -1.8618 -2.7141 C 0 0 0 0 0 0 12.2809 -1.3102 -3.0809 C 0 0 0 0 0 0 13.4927 -1.9210 -2.6843 C 0 0 0 0 0 0 13.4164 -3.1249 -1.9449 C 0 0 0 0 0 0 12.1758 -3.6794 -1.5741 C 0 0 0 0 0 0 14.8111 -1.2984 -2.9513 C 0 0 0 0 0 0 15.7099 -1.1910 -1.8612 C 0 0 0 0 0 0 16.9776 -0.5975 -2.0003 C 0 0 0 0 0 0 17.3721 -0.0906 -3.2477 C 0 0 0 0 0 0 16.4917 -0.1853 -4.3396 C 0 0 0 0 0 0 15.2163 -0.7810 -4.2171 C 0 0 0 0 0 0 14.3950 -0.8325 -5.4414 C 0 0 0 0 0 0 14.2410 -1.9546 -6.1544 N 0 5 0 0 0 0 13.5782 -1.5194 -7.2380 N 0 0 0 0 0 0 13.3979 -0.1894 -7.1633 N 0 0 0 0 0 0 13.9386 0.2822 -6.0297 N 0 0 0 0 0 0 7.4440 -2.7364 -0.9014 C 0 0 0 0 0 0 6.5370 -3.7889 -0.5353 C 0 0 0 0 0 0 5.3231 -3.2698 -0.8805 C 0 0 0 0 0 0 5.5060 -2.0013 -1.3903 N 0 0 0 0 0 0 6.8155 -1.6613 -1.3816 N 0 0 0 0 0 0 4.5281 -1.0450 -1.8692 C 0 0 0 0 0 0 4.1148 -0.0723 -0.7571 C 0 0 0 0 0 0 3.0684 0.9213 -1.2254 C 0 0 0 0 0 0 1.6971 0.6432 -1.0484 C 0 0 0 0 0 0 0.7266 1.5636 -1.4905 C 0 0 0 0 0 0 1.1244 2.7635 -2.1121 C 0 0 0 0 0 0 2.4934 3.0420 -2.2923 C 0 0 0 0 0 0 3.4640 2.1222 -1.8500 C 0 0 0 0 0 0 3.7282 -3.9280 -0.7397 Cl 0 0 0 0 0 0 6.7846 -5.1340 0.0994 C 0 0 0 0 0 0 5.8026 -5.8586 0.3771 O 0 0 0 0 0 0 11.0780 -1.6696 2.5627 H 0 0 0 0 0 0 9.4769 -1.0875 3.0269 H 0 0 0 0 0 0 10.0981 -2.5945 3.7005 H 0 0 0 0 0 0 8.4407 -3.0987 1.9163 H 0 0 0 0 0 0 10.0190 -3.6697 1.4602 H 0 0 0 0 0 0 10.3619 -1.5788 0.0747 H 0 0 0 0 0 0 8.7668 -1.0416 0.5146 H 0 0 0 0 0 0 9.8152 -4.4961 -0.8801 H 0 0 0 0 0 0 9.1060 -3.9678 -2.3801 H 0 0 0 0 0 0 10.1193 -1.3716 -3.0109 H 0 0 0 0 0 0 12.3044 -0.4003 -3.6646 H 0 0 0 0 0 0 14.3237 -3.6251 -1.6435 H 0 0 0 0 0 0 12.1423 -4.5889 -0.9929 H 0 0 0 0 0 0 15.4111 -1.5618 -0.8922 H 0 0 0 0 0 0 17.6390 -0.5284 -1.1501 H 0 0 0 0 0 0 18.3399 0.3701 -3.3737 H 0 0 0 0 0 0 16.7785 0.1992 -5.3077 H 0 0 0 0 0 0 3.6623 -1.5854 -2.2518 H 0 0 0 0 0 0 4.9571 -0.5027 -2.7127 H 0 0 0 0 0 0 4.9915 0.4685 -0.3972 H 0 0 0 0 0 0 3.7292 -0.6288 0.0982 H 0 0 0 0 0 0 1.3882 -0.2791 -0.5769 H 0 0 0 0 0 0 -0.3223 1.3453 -1.3547 H 0 0 0 0 0 0 0.3807 3.4680 -2.4538 H 0 0 0 0 0 0 2.8025 3.9586 -2.7727 H 0 0 0 0 0 0 4.5140 2.3357 -1.9951 H 0 0 0 0 0 0 7.9495 -5.5114 0.3515 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 46 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 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 18 22 2 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 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 M CHG 2 19 -1 65 -1 M END > ZINC01484457 > 78.3729 > 5.75072e-05 > 1 $$$$ ZINC01486218 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.2112 12.2413 -8.5300 C 0 0 0 0 0 0 -2.7148 11.2885 -9.4349 C 0 0 0 0 0 0 -3.0093 9.9849 -8.9898 C 0 0 0 0 0 0 -2.8098 9.6078 -7.6479 C 0 0 0 0 0 0 -2.3014 10.5800 -6.7459 C 0 0 0 0 0 0 -2.0037 11.8878 -7.1832 C 0 0 0 0 0 0 -2.0982 10.2156 -5.4012 C 0 0 0 0 0 0 -2.4075 8.9032 -5.0067 C 0 0 0 0 0 0 -2.9038 8.0054 -5.9698 C 0 0 0 0 0 0 -3.1045 8.3512 -7.2580 N 0 0 0 0 0 0 -3.2581 6.5803 -5.5828 C 0 0 0 0 0 0 -2.2455 5.9928 -4.7737 O 0 0 0 0 0 0 -2.4469 4.7157 -4.2987 C 0 0 0 0 0 0 -3.5824 3.9208 -4.5964 C 0 0 0 0 0 0 -3.7073 2.6246 -4.0599 C 0 0 0 0 0 0 -2.7040 2.1036 -3.2203 C 0 0 0 0 0 0 -2.8332 0.8074 -2.6778 C 0 0 0 0 0 0 -1.8323 0.2979 -1.8273 C 0 0 0 0 0 0 -0.7073 1.0892 -1.5229 C 0 0 0 0 0 0 -0.5638 2.3789 -2.0672 C 0 0 0 0 0 0 -1.5654 2.8911 -2.9175 C 0 0 0 0 0 0 -1.4455 4.1865 -3.4599 C 0 0 0 0 0 0 0.5319 0.4767 -0.3861 S 0 0 0 0 0 0 0.3457 -0.9701 -0.2084 O 0 0 0 0 0 0 1.8425 1.0275 -0.7574 O 0 0 0 0 0 0 0.0917 1.2222 1.0944 N 0 0 1 0 0 0 -1.2279 0.9278 1.6656 C 0 0 0 0 0 0 -2.1840 2.1128 1.4581 C 0 0 0 0 0 0 -3.5921 1.7865 1.9072 C 0 0 0 0 0 0 -4.5447 1.3396 0.9675 C 0 0 0 0 0 0 -5.8544 1.0286 1.3829 C 0 0 0 0 0 0 -6.2291 1.1593 2.7378 C 0 0 0 0 0 0 -5.2702 1.6076 3.6727 C 0 0 0 0 0 0 -3.9585 1.9204 3.2627 C 0 0 0 0 0 0 -7.6297 0.8261 3.1779 C 0 0 0 0 0 0 -7.9255 0.9534 4.3874 O 0 0 0 0 0 0 -1.9845 13.2431 -8.8693 H 0 0 0 0 0 0 -2.8759 11.5552 -10.4696 H 0 0 0 0 0 0 -3.3954 9.2495 -9.6778 H 0 0 0 0 0 0 -1.6175 12.6202 -6.4900 H 0 0 0 0 0 0 -1.7122 10.9248 -4.6844 H 0 0 0 0 0 0 -2.2619 8.5757 -3.9862 H 0 0 0 0 0 0 -3.4014 5.9838 -6.4858 H 0 0 0 0 0 0 -4.2056 6.6069 -5.0428 H 0 0 0 0 0 0 -4.3775 4.2790 -5.2319 H 0 0 0 0 0 0 -4.5824 2.0347 -4.2920 H 0 0 0 0 0 0 -3.7023 0.2042 -2.8990 H 0 0 0 0 0 0 -1.9303 -0.6865 -1.3923 H 0 0 0 0 0 0 0.3068 2.9644 -1.8100 H 0 0 0 0 0 0 -0.5801 4.7908 -3.2301 H 0 0 0 0 0 0 0.8400 1.0715 1.7678 H 0 0 0 0 0 0 -1.6375 0.0241 1.2104 H 0 0 0 0 0 0 -1.1226 0.7145 2.7298 H 0 0 0 0 0 0 -1.8293 2.9846 2.0090 H 0 0 0 0 0 0 -2.2169 2.4114 0.4107 H 0 0 0 0 0 0 -4.2833 1.2323 -0.0742 H 0 0 0 0 0 0 -6.5904 0.6861 0.6692 H 0 0 0 0 0 0 -5.5603 1.7072 4.7092 H 0 0 0 0 0 0 -3.2435 2.2610 3.9962 H 0 0 0 0 0 0 -8.4509 0.4327 2.3187 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 15 16 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 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 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC01486218 > -19.8641 > 0.000115803 > 1 > 26_R_23_27_51 $$$$ ZINC01487565 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 10.5831 10.5377 5.1259 C 0 0 0 0 0 0 11.5865 9.6430 4.7060 C 0 0 0 0 0 0 11.4817 9.0026 3.4559 C 0 0 0 0 0 0 10.3733 9.2557 2.6212 C 0 0 0 0 0 0 9.3683 10.1501 3.0455 C 0 0 0 0 0 0 9.4739 10.7905 4.2956 C 0 0 0 0 0 0 10.2596 8.5599 1.2789 C 0 0 0 0 0 0 9.6255 7.1693 1.4081 C 0 0 0 0 0 0 9.5007 6.4549 0.0451 C 0 0 0 0 0 0 8.9088 5.0912 0.1592 N 0 0 0 0 0 0 7.5020 4.9869 0.1630 C 0 0 0 0 0 0 6.8687 3.7966 0.1245 C 0 0 0 0 0 0 7.6969 2.5867 0.0329 C 0 0 0 0 0 0 7.2118 1.4588 -0.1050 O 0 0 0 0 0 0 9.0593 2.7591 0.1095 N 0 0 0 0 0 0 9.7125 3.9726 0.3027 C 0 0 0 0 0 0 11.3652 4.0926 0.6469 S 0 0 0 0 0 0 9.8564 1.4955 -0.0071 C 0 0 0 0 0 0 10.0263 0.7750 1.3489 C 0 0 0 0 0 0 10.8636 -0.5052 1.2326 C 0 0 0 0 0 0 11.0213 -1.1982 2.5716 C 0 0 0 0 0 0 12.0822 -0.8435 3.4308 C 0 0 0 0 0 0 12.2255 -1.4821 4.6781 C 0 0 0 0 0 0 11.3080 -2.4759 5.0707 C 0 0 0 0 0 0 10.2460 -2.8299 4.2161 C 0 0 0 0 0 0 10.1020 -2.1917 2.9687 C 0 0 0 0 0 0 5.3737 3.7311 0.1565 C 0 0 0 0 0 0 4.6513 2.6843 0.1215 N 0 0 0 0 0 0 3.3053 2.8021 0.1580 C 0 0 0 0 0 0 2.6635 1.6258 0.1189 N 0 0 0 0 0 0 3.1360 0.7384 0.0673 H 0 0 0 0 0 0 1.3056 1.8848 0.1622 C 0 0 0 0 0 0 0.1503 1.0833 0.1522 C 0 0 0 0 0 0 -1.1119 1.7082 0.2100 C 0 0 0 0 0 0 -1.2046 3.1153 0.2763 C 0 0 0 0 0 0 -0.0368 3.9092 0.2855 C 0 0 0 0 0 0 1.2367 3.3059 0.2286 C 0 0 0 0 0 0 2.5031 3.8691 0.2248 N 0 0 0 0 0 0 6.8849 6.1879 0.2323 O 0 0 0 0 0 0 10.6639 11.0286 6.0848 H 0 0 0 0 0 0 12.4368 9.4466 5.3428 H 0 0 0 0 0 0 12.2529 8.3140 3.1409 H 0 0 0 0 0 0 8.5130 10.3467 2.4153 H 0 0 0 0 0 0 8.7033 11.4755 4.6180 H 0 0 0 0 0 0 11.2538 8.4788 0.8371 H 0 0 0 0 0 0 9.6722 9.1797 0.6003 H 0 0 0 0 0 0 8.6444 7.2681 1.8729 H 0 0 0 0 0 0 10.2251 6.5705 2.0942 H 0 0 0 0 0 0 10.4708 6.4326 -0.4521 H 0 0 0 0 0 0 8.9049 7.0673 -0.6325 H 0 0 0 0 0 0 9.4001 0.8029 -0.7175 H 0 0 0 0 0 0 10.8292 1.6493 -0.4739 H 0 0 0 0 0 0 10.4986 1.4406 2.0724 H 0 0 0 0 0 0 9.0483 0.5214 1.7607 H 0 0 0 0 0 0 10.4019 -1.1945 0.5243 H 0 0 0 0 0 0 11.8524 -0.2729 0.8344 H 0 0 0 0 0 0 12.7872 -0.0789 3.1372 H 0 0 0 0 0 0 13.0391 -1.2081 5.3338 H 0 0 0 0 0 0 11.4181 -2.9652 6.0276 H 0 0 0 0 0 0 9.5407 -3.5907 4.5176 H 0 0 0 0 0 0 9.2827 -2.4654 2.3195 H 0 0 0 0 0 0 4.9015 4.7148 0.2196 H 0 0 0 0 0 0 0.2258 0.0079 0.1016 H 0 0 0 0 0 0 -2.0130 1.1093 0.2036 H 0 0 0 0 0 0 -2.1761 3.5882 0.3205 H 0 0 0 0 0 0 -0.1033 4.9843 0.3363 H 0 0 0 0 0 0 5.9472 6.0680 0.2494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 16 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 27 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 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 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 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 39 67 1 0 0 0 M END > ZINC01487565 > 41.4475 > 4.9237e-05 > 1 $$$$ ZINC01487565 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 10.4868 10.6564 5.0374 C 0 0 0 0 0 0 11.4354 9.6563 4.7491 C 0 0 0 0 0 0 11.3960 8.9829 3.5128 C 0 0 0 0 0 0 10.4074 9.3075 2.5604 C 0 0 0 0 0 0 9.4572 10.3087 2.8526 C 0 0 0 0 0 0 9.4980 10.9824 4.0891 C 0 0 0 0 0 0 10.3659 8.5766 1.2327 C 0 0 0 0 0 0 9.6937 7.2036 1.3601 C 0 0 0 0 0 0 9.6028 6.4658 0.0064 C 0 0 0 0 0 0 8.9963 5.1090 0.1248 N 0 0 0 0 0 0 7.5887 5.0147 0.1066 C 0 0 0 0 0 0 6.9485 3.8272 0.0675 C 0 0 0 0 0 0 7.7786 2.6168 -0.0347 C 0 0 0 0 0 0 7.2839 1.4997 -0.2193 O 0 0 0 0 0 0 9.1371 2.7794 0.0865 N 0 0 0 0 0 0 9.7893 3.9881 0.3081 C 0 0 0 0 0 0 11.4220 4.0993 0.7288 S 0 0 0 0 0 0 9.9296 1.5117 -0.0082 C 0 0 0 0 0 0 10.0339 0.7787 1.3474 C 0 0 0 0 0 0 10.8833 -0.4964 1.2652 C 0 0 0 0 0 0 10.9472 -1.2131 2.5994 C 0 0 0 0 0 0 11.8829 -0.8074 3.5739 C 0 0 0 0 0 0 11.9411 -1.4680 4.8164 C 0 0 0 0 0 0 11.0639 -2.5354 5.0889 C 0 0 0 0 0 0 10.1276 -2.9418 4.1186 C 0 0 0 0 0 0 10.0681 -2.2812 2.8758 C 0 0 0 0 0 0 5.4498 3.7504 0.1152 C 0 0 0 0 0 0 4.7506 2.6856 0.0816 N 0 0 0 0 0 0 3.3578 2.6798 0.1524 C 0 0 0 0 0 0 2.6226 1.6307 -0.2907 N 0 0 0 0 0 0 3.0267 0.8002 -0.7080 H 0 0 0 0 0 0 1.2741 1.8915 -0.0574 C 0 0 0 0 0 0 0.1314 1.1461 -0.3318 C 0 0 0 0 0 0 -1.1022 1.7153 0.0523 C 0 0 0 0 0 0 -1.1669 2.9754 0.6838 C 0 0 0 0 0 0 -0.0012 3.7235 0.9591 C 0 0 0 0 0 0 1.2102 3.1552 0.5740 C 0 0 0 0 0 0 6.9832 6.2220 0.1594 O 0 0 0 0 0 0 10.5206 11.1755 5.9845 H 0 0 0 0 0 0 12.1960 9.4076 5.4751 H 0 0 0 0 0 0 12.1280 8.2171 3.2980 H 0 0 0 0 0 0 8.6970 10.5674 2.1302 H 0 0 0 0 0 0 8.7736 11.7530 4.3097 H 0 0 0 0 0 0 11.3857 8.4625 0.8615 H 0 0 0 0 0 0 9.8397 9.1886 0.4992 H 0 0 0 0 0 0 8.6992 7.3365 1.7856 H 0 0 0 0 0 0 10.2518 6.6052 2.0809 H 0 0 0 0 0 0 10.5886 6.4253 -0.4586 H 0 0 0 0 0 0 9.0340 7.0715 -0.6999 H 0 0 0 0 0 0 9.5003 0.8291 -0.7447 H 0 0 0 0 0 0 10.9242 1.6630 -0.4283 H 0 0 0 0 0 0 10.4651 1.4392 2.1009 H 0 0 0 0 0 0 9.0381 0.5148 1.7058 H 0 0 0 0 0 0 10.4785 -1.1734 0.5117 H 0 0 0 0 0 0 11.8980 -0.2535 0.9456 H 0 0 0 0 0 0 12.5599 0.0106 3.3718 H 0 0 0 0 0 0 12.6613 -1.1573 5.5596 H 0 0 0 0 0 0 11.1121 -3.0441 6.0410 H 0 0 0 0 0 0 9.4575 -3.7631 4.3273 H 0 0 0 0 0 0 9.3480 -2.6002 2.1365 H 0 0 0 0 0 0 4.9588 4.7238 0.1871 H 0 0 0 0 0 0 0.1636 0.1769 -0.8118 H 0 0 0 0 0 0 -2.0215 1.1736 -0.1385 H 0 0 0 0 0 0 -2.1356 3.3731 0.9639 H 0 0 0 0 0 0 -0.0742 4.6861 1.4471 H 0 0 0 0 0 0 6.0501 6.1297 0.0791 H 0 0 0 0 0 0 2.5240 3.6123 0.6984 N 0 3 0 0 0 0 2.8086 4.4677 1.1546 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 16 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 27 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 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 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 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 67 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 67 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC01487565 > 96.7641 > 0.000110481 > 1 $$$$ ZINC01487902 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 7.6438 9.5636 -5.0723 C 0 0 0 0 0 0 7.5311 8.5183 -3.9611 C 0 0 0 0 0 0 6.2015 8.0231 -3.9486 O 0 0 0 0 0 0 5.8588 7.0581 -3.0231 C 0 0 0 0 0 0 6.7638 6.5286 -2.0716 C 0 0 0 0 0 0 6.3429 5.5453 -1.1583 C 0 0 0 0 0 0 7.2392 5.0340 -0.2130 C 0 0 0 0 0 0 6.7850 4.0615 0.6904 C 0 0 0 0 0 0 5.5269 3.5955 0.6764 N 0 0 0 0 0 0 4.6608 4.0733 -0.2404 C 0 0 0 0 0 0 5.0187 5.0673 -1.1823 C 0 0 0 0 0 0 4.1096 5.6012 -2.1232 C 0 0 0 0 0 0 4.5229 6.5941 -3.0457 C 0 0 0 0 0 0 3.6858 7.1517 -3.9886 O 0 0 0 0 0 0 2.3239 6.7527 -4.0207 C 0 0 0 0 0 0 1.6218 7.5370 -5.1300 C 0 0 0 0 0 0 3.3262 3.4582 -0.1669 C 0 0 0 0 0 0 2.7996 2.7159 -1.2385 C 0 0 0 0 0 0 1.5326 2.1358 -1.0984 C 0 0 0 0 0 0 0.7875 2.2616 0.0126 N 0 0 0 0 0 0 1.2631 2.9903 1.0478 C 0 0 0 0 0 0 2.5416 3.5803 0.9931 C 0 0 0 0 0 0 0.5451 3.1172 2.2679 N 0 0 0 0 0 0 -0.6969 3.6876 2.2601 C 0 0 0 0 0 0 -1.1917 4.2936 1.3061 O 0 0 0 0 0 0 -1.4496 3.6089 3.5623 C 0 0 0 0 0 0 -2.7935 4.0380 3.6479 C 0 0 0 0 0 0 -3.4920 3.9450 4.8669 C 0 0 0 0 0 0 -2.8522 3.4190 6.0047 C 0 0 0 0 0 0 -1.5118 2.9936 5.9268 C 0 0 0 0 0 0 -0.8002 3.0966 4.7090 C 0 0 0 0 0 0 0.6071 2.6669 4.5843 C 0 0 0 0 0 0 1.1811 2.6814 3.4259 N 0 0 0 0 0 0 1.4304 2.2081 5.7090 C 0 0 0 0 0 0 1.6929 3.0731 6.7859 C 0 0 0 0 0 0 2.4842 2.5819 7.8400 C 0 0 0 0 0 0 2.9744 1.2644 7.7604 C 0 0 0 0 0 0 2.7234 0.4415 6.7219 N 0 0 0 0 0 0 1.9676 0.9074 5.7057 C 0 0 0 0 0 0 7.6983 3.4641 1.7497 C 0 0 0 0 0 0 8.9865 4.0524 1.7966 O 0 0 0 0 0 0 7.4103 9.1257 -6.0429 H 0 0 0 0 0 0 6.9508 10.3878 -4.9022 H 0 0 0 0 0 0 8.6516 9.9756 -5.1221 H 0 0 0 0 0 0 7.7758 8.9754 -3.0011 H 0 0 0 0 0 0 8.2374 7.7077 -4.1467 H 0 0 0 0 0 0 7.7851 6.8637 -2.0217 H 0 0 0 0 0 0 8.2617 5.3767 -0.1619 H 0 0 0 0 0 0 3.0925 5.2464 -2.1246 H 0 0 0 0 0 0 2.2441 5.6833 -4.2218 H 0 0 0 0 0 0 1.8419 6.9607 -3.0640 H 0 0 0 0 0 0 0.5683 7.2653 -5.1950 H 0 0 0 0 0 0 1.6822 8.6097 -4.9454 H 0 0 0 0 0 0 2.0818 7.3380 -6.0981 H 0 0 0 0 0 0 3.3702 2.5813 -2.1455 H 0 0 0 0 0 0 1.1060 1.5504 -1.8994 H 0 0 0 0 0 0 2.9330 4.1254 1.8394 H 0 0 0 0 0 0 -3.2914 4.4345 2.7733 H 0 0 0 0 0 0 -4.5209 4.2713 4.9251 H 0 0 0 0 0 0 -3.3918 3.3390 6.9375 H 0 0 0 0 0 0 -1.0427 2.5833 6.8089 H 0 0 0 0 0 0 1.3018 4.0803 6.8097 H 0 0 0 0 0 0 2.7172 3.2010 8.6936 H 0 0 0 0 0 0 3.5851 0.8602 8.5543 H 0 0 0 0 0 0 1.7851 0.2239 4.8888 H 0 0 0 0 0 0 7.2241 3.5719 2.7261 H 0 0 0 0 0 0 7.8021 2.3950 1.5599 H 0 0 0 0 0 0 9.4784 3.6210 2.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 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 47 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 57 1 0 0 0 23 33 1 0 0 0 23 24 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC01487902 > -78.94 > 7.1693e-05 > 1 $$$$ ZINC01490859 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.4662 -8.7348 0.6578 C 0 0 0 0 0 0 0.5497 -8.3787 -0.2502 C 0 0 0 0 0 0 1.1294 -7.0964 -0.1928 C 0 0 0 0 0 0 0.6943 -6.1656 0.7741 C 0 0 0 0 0 0 -0.3221 -6.5264 1.6842 C 0 0 0 0 0 0 -0.9012 -7.8088 1.6253 C 0 0 0 0 0 0 1.3026 -4.7780 0.8231 C 0 0 0 0 0 0 0.6308 -3.8315 -0.1804 C 0 0 0 0 0 0 1.1415 -2.4734 -0.0574 N 0 0 0 0 0 0 0.6612 -1.4453 -0.7675 C 0 0 0 0 0 0 -0.2208 -1.5808 -1.6166 O 0 0 0 0 0 0 1.1685 -0.0794 -0.3805 C 0 0 0 0 0 0 2.5307 0.1072 -0.0571 C 0 0 0 0 0 0 2.9865 1.3783 0.3326 C 0 0 0 0 0 0 2.0606 2.4323 0.3785 C 0 0 0 0 0 0 0.7636 2.2803 0.0550 N 0 0 0 0 0 0 0.3276 1.0662 -0.3372 C 0 0 0 0 0 0 -0.9710 1.0003 -0.6764 N 0 0 0 0 0 0 -2.0725 1.0152 0.0909 C 0 0 0 0 0 0 -2.3648 2.1030 0.9507 C 0 0 0 0 0 0 -3.5221 2.0880 1.7614 C 0 0 0 0 0 0 -4.3728 0.9705 1.6882 C 0 0 0 0 0 0 -4.0920 -0.0915 0.8396 C 0 0 0 0 0 0 -2.9456 -0.0937 0.0295 C 0 0 0 0 0 0 -5.1281 -1.1747 0.9294 C 0 0 2 0 0 0 -5.5535 -1.3735 -0.0542 H 0 0 0 0 0 0 -6.2085 -0.5729 1.8649 C 0 0 0 0 0 0 -5.6387 0.7361 2.4653 C 0 0 0 0 0 0 -4.5703 -2.3942 1.5053 N 0 0 1 0 0 0 -5.0305 -3.9501 0.9494 S 0 0 0 0 0 0 -4.7172 -4.8872 2.0370 O 0 0 0 0 0 0 -6.3947 -3.8349 0.4157 O 0 0 0 0 0 0 -3.9012 -4.2742 -0.4123 C 0 0 0 0 0 0 -3.8395 -3.4029 -1.5192 C 0 0 0 0 0 0 -2.9248 -3.6590 -2.5620 C 0 0 0 0 0 0 -2.0883 -4.7912 -2.5057 C 0 0 0 0 0 0 -2.1647 -5.6697 -1.4080 C 0 0 0 0 0 0 -3.0658 -5.4083 -0.3563 C 0 0 0 0 0 0 -1.2103 -5.0361 -3.5049 F 0 0 0 0 0 0 -0.9105 -9.7189 0.6137 H 0 0 0 0 0 0 0.8839 -9.0898 -0.9921 H 0 0 0 0 0 0 1.9046 -6.8306 -0.8976 H 0 0 0 0 0 0 -0.6678 -5.8230 2.4284 H 0 0 0 0 0 0 -1.6805 -8.0817 2.3229 H 0 0 0 0 0 0 2.3717 -4.8520 0.6187 H 0 0 0 0 0 0 1.2070 -4.3865 1.8370 H 0 0 0 0 0 0 -0.4457 -3.8144 -0.0022 H 0 0 0 0 0 0 0.7776 -4.1897 -1.2014 H 0 0 0 0 0 0 1.8177 -2.2836 0.6647 H 0 0 0 0 0 0 3.2279 -0.7167 -0.1002 H 0 0 0 0 0 0 4.0214 1.5478 0.5905 H 0 0 0 0 0 0 2.3695 3.4231 0.6773 H 0 0 0 0 0 0 -1.0448 0.2339 -1.3367 H 0 0 0 0 0 0 -1.6947 2.9502 0.9908 H 0 0 0 0 0 0 -3.7411 2.9147 2.4211 H 0 0 0 0 0 0 -2.7380 -0.9327 -0.6179 H 0 0 0 0 0 0 -6.5546 -1.2687 2.6306 H 0 0 0 0 0 0 -7.0817 -0.3228 1.2611 H 0 0 0 0 0 0 -5.3975 0.6124 3.5215 H 0 0 0 0 0 0 -6.3300 1.5726 2.3596 H 0 0 0 0 0 0 -3.6082 -2.3350 1.8304 H 0 0 0 0 0 0 -4.4901 -2.5455 -1.5726 H 0 0 0 0 0 0 -2.8598 -2.9904 -3.4080 H 0 0 0 0 0 0 -1.5230 -6.5378 -1.3681 H 0 0 0 0 0 0 -3.1183 -6.0774 0.4903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 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 54 1 0 0 0 21 22 1 0 0 0 21 55 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 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01490859 > 25_S_29_23_27_26 > -38.754 > 0.000101993 > 1 > 25_S_29_23_27_26 > 29_S_30_25_61 $$$$ ZINC01492443 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.8037 -1.2822 0.1556 C 0 0 0 0 0 0 4.2209 -2.2212 -0.9072 C 0 0 0 0 0 0 5.2854 -3.1976 -1.4337 C 0 0 0 0 0 0 3.1639 -2.9462 -0.2792 O 0 0 0 0 0 0 2.1153 -3.3749 -1.0612 C 0 0 0 0 0 0 1.1297 -3.9172 -0.4597 N 0 0 0 0 0 0 0.0391 -4.3797 -1.2021 C 0 0 0 0 0 0 -1.0492 -4.9805 -0.5353 C 0 0 0 0 0 0 -2.1661 -5.4587 -1.2641 C 0 0 0 0 0 0 -2.1886 -5.3112 -2.6669 C 0 0 0 0 0 0 -1.1044 -4.7152 -3.3389 C 0 0 0 0 0 0 0.0086 -4.2521 -2.6073 C 0 0 0 0 0 0 1.1727 -3.6185 -3.2774 C 0 0 0 0 0 0 1.2494 -3.4602 -4.4969 O 0 0 0 0 0 0 2.1654 -3.2178 -2.4353 O 0 0 0 0 0 0 -3.3053 -6.0541 -0.6608 N 0 0 0 0 0 0 -3.4343 -6.6412 0.5401 C 0 0 0 0 0 0 -2.5102 -6.7931 1.3367 O 0 0 0 0 0 0 -4.8420 -7.1814 0.8690 C 0 0 2 0 0 0 -5.5633 -6.3776 0.7109 H 0 0 0 0 0 0 -4.9195 -7.6543 2.3398 C 0 0 0 0 0 0 -6.2908 -8.1560 2.7632 C 0 0 0 0 0 0 -7.3546 -7.2453 2.9343 C 0 0 0 0 0 0 -8.6289 -7.7090 3.3146 C 0 0 0 0 0 0 -8.8442 -9.0844 3.5271 C 0 0 0 0 0 0 -7.7839 -9.9960 3.3607 C 0 0 0 0 0 0 -6.5092 -9.5334 2.9801 C 0 0 0 0 0 0 -5.1831 -8.3119 0.0046 N 0 0 0 0 0 0 -5.5183 -8.2434 -1.3278 C 0 0 0 0 0 0 -5.5311 -7.2223 -2.0156 O 0 0 0 0 0 0 -5.8193 -9.4660 -1.7518 O 0 0 0 0 0 0 -6.2058 -9.6524 -3.1033 C 0 0 0 0 0 0 -6.5722 -11.0951 -3.3927 C 0 0 0 0 0 0 -6.0636 -11.7382 -4.5404 C 0 0 0 0 0 0 -6.4160 -13.0739 -4.8179 C 0 0 0 0 0 0 -7.2819 -13.7690 -3.9513 C 0 0 0 0 0 0 -7.7970 -13.1280 -2.8079 C 0 0 0 0 0 0 -7.4447 -11.7925 -2.5304 C 0 0 0 0 0 0 5.1858 -1.8411 1.0105 H 0 0 0 0 0 0 5.6222 -0.6859 -0.2484 H 0 0 0 0 0 0 4.0434 -0.5934 0.5251 H 0 0 0 0 0 0 3.8601 -1.5917 -1.7234 H 0 0 0 0 0 0 4.8797 -3.8565 -2.2016 H 0 0 0 0 0 0 6.1258 -2.6612 -1.8750 H 0 0 0 0 0 0 5.6748 -3.8254 -0.6316 H 0 0 0 0 0 0 -1.0116 -5.0599 0.5414 H 0 0 0 0 0 0 -3.0367 -5.6608 -3.2390 H 0 0 0 0 0 0 -1.1283 -4.6129 -4.4147 H 0 0 0 0 0 0 -4.1282 -6.1405 -1.2486 H 0 0 0 0 0 0 -4.1790 -8.4340 2.5282 H 0 0 0 0 0 0 -4.6488 -6.8309 3.0035 H 0 0 0 0 0 0 -7.1976 -6.1884 2.7734 H 0 0 0 0 0 0 -9.4413 -7.0087 3.4446 H 0 0 0 0 0 0 -9.8215 -9.4393 3.8207 H 0 0 0 0 0 0 -7.9478 -11.0507 3.5278 H 0 0 0 0 0 0 -5.7017 -10.2410 2.8588 H 0 0 0 0 0 0 -5.2291 -9.2295 0.4179 H 0 0 0 0 0 0 -7.0665 -9.0222 -3.3320 H 0 0 0 0 0 0 -5.3920 -9.3418 -3.7604 H 0 0 0 0 0 0 -5.4002 -11.2108 -5.2106 H 0 0 0 0 0 0 -6.0225 -13.5655 -5.6960 H 0 0 0 0 0 0 -7.5519 -14.7935 -4.1642 H 0 0 0 0 0 0 -8.4626 -13.6602 -2.1436 H 0 0 0 0 0 0 -7.8425 -11.3032 -1.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 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 46 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 49 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 28 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 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01492443 > 19_S_28_17_21_20 > -21.5664 > 7.51688e-05 > 1 > 19_S_28_17_21_20 $$$$ ZINC01493445 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 7.1606 0.5633 -13.6489 C 0 0 0 0 0 0 7.1536 -0.7968 -13.2875 C 0 0 0 0 0 0 6.5964 -1.1929 -12.0559 C 0 0 0 0 0 0 6.0396 -0.2520 -11.1681 C 0 0 0 0 0 0 6.0546 1.1170 -11.5461 C 0 0 0 0 0 0 6.6105 1.5226 -12.7777 C 0 0 0 0 0 0 5.5024 2.0678 -10.6668 C 0 0 0 0 0 0 4.9596 1.6212 -9.4509 C 0 0 0 0 0 0 4.9819 0.2443 -9.1611 C 0 0 0 0 0 0 5.5169 -0.6697 -9.9979 N 0 0 0 0 0 0 4.4154 -0.2804 -7.8523 C 0 0 0 0 0 0 3.2787 0.4657 -7.4311 O 0 0 0 0 0 0 2.7143 0.1658 -6.2117 C 0 0 0 0 0 0 3.0993 -0.9294 -5.4016 C 0 0 0 0 0 0 2.4594 -1.1579 -4.1699 C 0 0 0 0 0 0 1.4399 -0.2890 -3.7278 C 0 0 0 0 0 0 1.0357 0.8206 -4.5208 C 0 0 0 0 0 0 1.6855 1.0170 -5.7635 C 0 0 0 0 0 0 -0.0099 1.4627 -3.7991 C 0 0 0 0 0 0 -0.2000 0.8329 -2.5998 C 0 0 0 0 0 0 0.6310 -0.3023 -2.5878 N 0 0 0 0 0 0 0.6765 -1.3489 -1.5715 C 0 0 0 0 0 0 -0.6126 -2.1600 -1.5135 C 0 0 0 0 0 0 -1.1696 -2.5056 -0.2642 C 0 0 0 0 0 0 -2.3601 -3.2558 -0.1999 C 0 0 0 0 0 0 -2.9965 -3.6708 -1.3850 C 0 0 0 0 0 0 -2.4408 -3.3372 -2.6347 C 0 0 0 0 0 0 -1.2506 -2.5867 -2.6994 C 0 0 0 0 0 0 -4.4542 -4.5905 -1.3066 Cl 0 0 0 0 0 0 -1.2267 1.2344 -1.5497 C 0 0 2 0 0 0 -2.0350 0.5080 -1.6321 H 0 0 0 0 0 0 -1.8679 2.6238 -1.8413 C 0 0 0 0 0 0 -2.3454 2.8238 -3.2891 C 0 0 0 0 0 0 -0.9119 2.8298 -4.4145 S 0 0 0 0 0 0 -0.1154 4.0426 -4.1876 O 0 0 0 0 0 0 -1.3865 2.4851 -5.7635 O 0 0 0 0 0 0 -0.7864 1.1838 -0.0626 C 0 0 0 0 0 0 0.5028 1.9408 0.2409 C 0 0 0 0 0 0 0.4166 3.1826 0.3300 O 0 0 0 0 0 0 7.5872 0.8704 -14.5942 H 0 0 0 0 0 0 7.5741 -1.5370 -13.9528 H 0 0 0 0 0 0 6.5863 -2.2331 -11.7719 H 0 0 0 0 0 0 6.6156 2.5661 -13.0553 H 0 0 0 0 0 0 5.4911 3.1184 -10.9152 H 0 0 0 0 0 0 4.5175 2.3126 -8.7451 H 0 0 0 0 0 0 5.2036 -0.2254 -7.1001 H 0 0 0 0 0 0 4.1394 -1.3289 -7.9779 H 0 0 0 0 0 0 3.8792 -1.6126 -5.7010 H 0 0 0 0 0 0 2.7626 -1.9953 -3.5630 H 0 0 0 0 0 0 1.3817 1.8511 -6.3788 H 0 0 0 0 0 0 1.4891 -2.0384 -1.7886 H 0 0 0 0 0 0 0.9373 -0.9172 -0.6095 H 0 0 0 0 0 0 -0.6857 -2.1872 0.6488 H 0 0 0 0 0 0 -2.7852 -3.5106 0.7594 H 0 0 0 0 0 0 -2.9281 -3.6559 -3.5439 H 0 0 0 0 0 0 -0.8306 -2.3323 -3.6620 H 0 0 0 0 0 0 -2.6974 2.7939 -1.1555 H 0 0 0 0 0 0 -1.1438 3.4123 -1.6296 H 0 0 0 0 0 0 -2.8542 3.7753 -3.4196 H 0 0 0 0 0 0 -3.0064 2.0204 -3.6032 H 0 0 0 0 0 0 -1.5668 1.6027 0.5715 H 0 0 0 0 0 0 -0.6780 0.1635 0.2866 H 0 0 0 0 0 0 1.5300 1.2566 0.4333 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 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 50 1 0 0 0 19 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 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 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 37 1 0 0 0 32 33 1 0 0 0 32 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 34 35 2 0 0 0 34 36 2 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC01493445 > 30_S_20_32_37_31 > -47.9552 > 8.27615e-05 > 1 > 30_S_20_32_37_31 $$$$ ZINC01494159 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -5.2380 2.3091 1.4747 C 0 0 0 0 0 0 -4.5682 1.7324 0.2223 C 0 0 0 0 0 0 -4.7893 2.5962 -1.0057 C 0 0 0 0 0 0 -4.2157 3.8841 -1.0763 C 0 0 0 0 0 0 -4.4159 4.6874 -2.2160 C 0 0 0 0 0 0 -5.1896 4.1989 -3.2858 C 0 0 0 0 0 0 -5.7705 2.9172 -3.2228 C 0 0 0 0 0 0 -5.5676 2.1151 -2.0813 C 0 0 0 0 0 0 -5.3814 5.2022 -4.7577 S 0 0 0 0 0 0 -5.4451 6.6136 -4.3550 O 0 0 0 0 0 0 -6.4129 4.6087 -5.6215 O 0 0 0 0 0 0 -3.8736 4.9829 -5.5402 N 0 0 2 0 0 0 -3.5641 3.6898 -6.1399 C 0 0 1 0 0 0 -4.3785 2.9835 -5.9688 H 0 0 0 0 0 0 -3.2800 3.8432 -7.6560 C 0 0 0 0 0 0 -1.7633 3.6172 -7.8763 C 0 0 0 0 0 0 -1.2776 3.0954 -6.5517 C 0 0 0 0 0 0 -2.2791 3.1378 -5.5928 C 0 0 0 0 0 0 -2.0445 2.7160 -4.2755 C 0 0 0 0 0 0 -0.7546 2.2477 -3.9295 C 0 0 0 0 0 0 0.2642 2.1933 -4.9173 C 0 0 0 0 0 0 0.0092 2.6224 -6.2396 C 0 0 0 0 0 0 -0.4978 1.7958 -2.6020 N 0 0 0 0 0 0 -0.1173 0.3766 -2.4672 C 0 0 0 0 0 0 -1.1063 -0.5035 -1.7096 C 0 0 0 0 0 0 -0.6599 -1.4268 -0.7450 C 0 0 0 0 0 0 -1.6111 -2.2081 -0.0699 C 0 0 0 0 0 0 -2.9686 -2.0449 -0.3918 C 0 0 0 0 0 0 -3.4029 -1.1720 -1.3201 N 0 0 0 0 0 0 -2.4900 -0.4275 -1.9700 C 0 0 0 0 0 0 -0.6726 2.6354 -1.5413 C 0 0 0 0 0 0 -0.9948 3.8183 -1.6785 O 0 0 0 0 0 0 -0.4230 2.1166 -0.1147 C 0 0 0 0 0 0 -0.5069 3.2078 0.9669 C 0 0 0 0 0 0 -0.3194 2.6273 2.3549 C 0 0 0 0 0 0 -1.4290 2.1207 3.0634 C 0 0 0 0 0 0 -1.2557 1.5688 4.3474 C 0 0 0 0 0 0 0.0271 1.5214 4.9266 C 0 0 0 0 0 0 1.1367 2.0260 4.2212 C 0 0 0 0 0 0 0.9645 2.5777 2.9367 C 0 0 0 0 0 0 -5.0761 1.6598 2.3352 H 0 0 0 0 0 0 -4.8408 3.2936 1.7231 H 0 0 0 0 0 0 -6.3142 2.4092 1.3309 H 0 0 0 0 0 0 -4.9491 0.7270 0.0380 H 0 0 0 0 0 0 -3.4968 1.6251 0.3878 H 0 0 0 0 0 0 -3.6114 4.2595 -0.2630 H 0 0 0 0 0 0 -3.9705 5.6697 -2.2805 H 0 0 0 0 0 0 -6.3602 2.5543 -4.0521 H 0 0 0 0 0 0 -6.0082 1.1287 -2.0366 H 0 0 0 0 0 0 -3.1149 5.3391 -4.9618 H 0 0 0 0 0 0 -3.8238 3.0589 -8.1838 H 0 0 0 0 0 0 -3.6287 4.7909 -8.0688 H 0 0 0 0 0 0 -1.2557 4.5554 -8.1024 H 0 0 0 0 0 0 -1.5649 2.9086 -8.6809 H 0 0 0 0 0 0 -2.8332 2.7510 -3.5396 H 0 0 0 0 0 0 1.2509 1.8348 -4.6626 H 0 0 0 0 0 0 0.7863 2.5941 -6.9898 H 0 0 0 0 0 0 0.0082 -0.0764 -3.4518 H 0 0 0 0 0 0 0.8657 0.3215 -1.9978 H 0 0 0 0 0 0 0.3908 -1.5304 -0.5160 H 0 0 0 0 0 0 -1.3098 -2.9222 0.6824 H 0 0 0 0 0 0 -3.7257 -2.6290 0.1102 H 0 0 0 0 0 0 -2.8783 0.2594 -2.7076 H 0 0 0 0 0 0 -1.1669 1.3569 0.1155 H 0 0 0 0 0 0 0.5555 1.6398 -0.0674 H 0 0 0 0 0 0 0.2457 3.9775 0.7887 H 0 0 0 0 0 0 -1.4734 3.7125 0.9247 H 0 0 0 0 0 0 -2.4161 2.1538 2.6258 H 0 0 0 0 0 0 -2.1075 1.1835 4.8889 H 0 0 0 0 0 0 0.1595 1.1000 5.9127 H 0 0 0 0 0 0 2.1205 1.9915 4.6666 H 0 0 0 0 0 0 1.8207 2.9630 2.4020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 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 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 39 71 1 0 0 0 40 72 1 0 0 0 M END > ZINC01494159 > 13_S_12_18_15_14 > -20.208 > 6.38816e-05 > 1 > 12_S_9_13_50 > 13_S_12_18_15_14 $$$$ ZINC01494161 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -1.0593 9.2522 -1.0981 C 0 0 0 0 0 0 -1.1455 7.7229 -1.0998 C 0 0 0 0 0 0 0.1064 7.0806 -0.5294 C 0 0 0 0 0 0 0.1204 6.6131 0.8026 C 0 0 0 0 0 0 1.2927 6.0423 1.3386 C 0 0 0 0 0 0 2.4480 5.9366 0.5392 C 0 0 0 0 0 0 2.4415 6.3985 -0.7915 C 0 0 0 0 0 0 1.2678 6.9700 -1.3250 C 0 0 0 0 0 0 3.9190 5.1740 1.2234 S 0 0 0 0 0 0 4.0814 5.6517 2.6029 O 0 0 0 0 0 0 5.0164 5.2690 0.2495 O 0 0 0 0 0 0 3.4698 3.5230 1.3311 N 0 0 2 0 0 0 3.3705 2.7100 0.1227 C 0 0 1 0 0 0 3.7116 3.2703 -0.7498 H 0 0 0 0 0 0 4.1837 1.4030 0.3025 C 0 0 0 0 0 0 3.1755 0.2624 0.5905 C 0 0 0 0 0 0 1.8473 0.8593 0.2136 C 0 0 0 0 0 0 1.9655 2.2125 -0.0682 C 0 0 0 0 0 0 0.8532 2.9740 -0.4536 C 0 0 0 0 0 0 -0.4136 2.3503 -0.5162 C 0 0 0 0 0 0 -0.5325 0.9655 -0.2201 C 0 0 0 0 0 0 0.6034 0.2070 0.1437 C 0 0 0 0 0 0 -1.5324 3.1437 -0.9034 N 0 0 0 0 0 0 -1.3914 3.8088 -2.2151 C 0 0 0 0 0 0 -2.6636 3.8557 -3.0113 C 0 0 0 0 0 0 -3.2492 4.9881 -3.3829 N 0 0 0 0 0 0 -4.3803 4.5956 -4.0894 C 0 0 0 0 0 0 -4.4343 3.2233 -4.1247 C 0 0 0 0 0 0 -3.3206 2.7587 -3.4366 N 0 0 0 0 0 0 -2.9679 1.3666 -3.2294 C 0 0 0 0 0 0 -2.5889 3.3005 -0.0574 C 0 0 0 0 0 0 -2.8406 2.5011 0.8459 O 0 0 0 0 0 0 -3.4922 4.5353 -0.1833 C 0 0 0 0 0 0 -3.9857 5.0557 1.1781 C 0 0 0 0 0 0 -4.6338 6.4227 1.0581 C 0 0 0 0 0 0 -4.0011 7.5598 1.6040 C 0 0 0 0 0 0 -4.5929 8.8308 1.4714 C 0 0 0 0 0 0 -5.8204 8.9697 0.7956 C 0 0 0 0 0 0 -6.4566 7.8364 0.2531 C 0 0 0 0 0 0 -5.8647 6.5652 0.3841 C 0 0 0 0 0 0 -0.9270 9.6363 -0.0862 H 0 0 0 0 0 0 -0.2228 9.6035 -1.7027 H 0 0 0 0 0 0 -1.9714 9.6911 -1.5033 H 0 0 0 0 0 0 -1.3108 7.3585 -2.1149 H 0 0 0 0 0 0 -2.0157 7.4148 -0.5210 H 0 0 0 0 0 0 -0.7616 6.7014 1.4208 H 0 0 0 0 0 0 1.3169 5.6896 2.3596 H 0 0 0 0 0 0 3.3353 6.3142 -1.3929 H 0 0 0 0 0 0 1.2644 7.3342 -2.3428 H 0 0 0 0 0 0 2.6722 3.4076 1.9524 H 0 0 0 0 0 0 4.9788 1.4748 1.0460 H 0 0 0 0 0 0 4.6710 1.1837 -0.6484 H 0 0 0 0 0 0 3.1656 0.0062 1.6504 H 0 0 0 0 0 0 3.3918 -0.6374 0.0139 H 0 0 0 0 0 0 0.9625 4.0222 -0.6808 H 0 0 0 0 0 0 -1.4979 0.4813 -0.2638 H 0 0 0 0 0 0 0.5134 -0.8450 0.3733 H 0 0 0 0 0 0 -1.0303 4.8253 -2.0612 H 0 0 0 0 0 0 -0.6384 3.3059 -2.8231 H 0 0 0 0 0 0 -5.0595 5.3227 -4.5116 H 0 0 0 0 0 0 -5.1580 2.5619 -4.5786 H 0 0 0 0 0 0 -3.2401 1.0647 -2.2176 H 0 0 0 0 0 0 -3.4998 0.7348 -3.9411 H 0 0 0 0 0 0 -1.8963 1.2231 -3.3705 H 0 0 0 0 0 0 -2.9366 5.3362 -0.6655 H 0 0 0 0 0 0 -4.3411 4.2995 -0.8248 H 0 0 0 0 0 0 -4.7085 4.3593 1.6061 H 0 0 0 0 0 0 -3.1573 5.1066 1.8866 H 0 0 0 0 0 0 -3.0591 7.4658 2.1241 H 0 0 0 0 0 0 -4.1053 9.6998 1.8889 H 0 0 0 0 0 0 -6.2747 9.9447 0.6942 H 0 0 0 0 0 0 -7.3983 7.9421 -0.2656 H 0 0 0 0 0 0 -6.3561 5.7008 -0.0388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 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 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 M END > ZINC01494161 > 13_S_12_18_15_14 > -5.52698 > 9.26435e-05 > 1 > 12_S_9_13_50 > 13_S_12_18_15_14 $$$$ ZINC01494274 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.2908 0.7803 -0.5932 C 0 0 0 0 0 0 2.5534 1.0497 1.0492 S 0 0 0 0 0 0 2.4258 2.5026 1.2333 O 0 0 0 0 0 0 3.3146 0.2401 2.0095 O 0 0 0 0 0 0 0.9127 0.3558 0.9074 C 0 0 0 0 0 0 0.7259 -1.0337 1.0269 C 0 0 0 0 0 0 -0.5653 -1.5735 0.8644 C 0 0 0 0 0 0 -1.6546 -0.7257 0.5760 C 0 0 0 0 0 0 -1.4624 0.6718 0.4427 C 0 0 0 0 0 0 -0.1702 1.2058 0.6188 C 0 0 0 0 0 0 -2.5299 1.5743 0.1908 N 0 0 0 0 0 0 -3.6276 1.3660 -0.5546 C 0 0 0 0 0 0 -3.8660 0.3048 -1.1268 O 0 0 0 0 0 0 -4.6264 2.4652 -0.5831 C 0 0 0 0 0 0 -5.9967 2.3988 -0.4977 C 0 0 0 0 0 0 -6.5294 3.7125 -0.6266 C 0 0 0 0 0 0 -7.8292 4.2673 -0.6215 C 0 0 0 0 0 0 -8.0283 5.6561 -0.7568 C 0 0 0 0 0 0 -6.9246 6.5175 -0.9001 C 0 0 0 0 0 0 -5.6204 5.9883 -0.9139 C 0 0 0 0 0 0 -5.4257 4.5975 -0.7824 C 0 0 0 0 0 0 -4.2693 3.8162 -0.7745 N 0 0 0 0 0 0 -2.9311 4.3702 -0.9745 C 0 0 0 0 0 0 -2.1820 4.6509 0.3248 C 0 0 0 0 0 0 -2.8538 4.8001 1.5614 C 0 0 0 0 0 0 -2.1240 5.0413 2.7418 C 0 0 0 0 0 0 -0.7215 5.1395 2.6992 C 0 0 0 0 0 0 -0.0476 5.0028 1.4721 C 0 0 0 0 0 0 -0.7759 4.7692 0.2886 C 0 0 0 0 0 0 -0.0252 5.3678 3.8363 F 0 0 0 0 0 0 -6.8361 1.3491 -0.3443 O 0 0 0 0 0 0 -6.6800 0.6036 0.8554 C 0 0 0 0 0 0 -7.3432 -0.7543 0.7500 C 0 0 0 0 0 0 -8.2568 -1.1901 1.7329 C 0 0 0 0 0 0 -8.8509 -2.4637 1.6298 C 0 0 0 0 0 0 -8.5301 -3.3060 0.5471 C 0 0 0 0 0 0 -7.6141 -2.8753 -0.4324 C 0 0 0 0 0 0 -7.0204 -1.6021 -0.3293 C 0 0 0 0 0 0 2.6913 1.2942 -1.3408 H 0 0 0 0 0 0 4.3006 1.1851 -0.5810 H 0 0 0 0 0 0 3.3221 -0.2879 -0.7955 H 0 0 0 0 0 0 1.5701 -1.6713 1.2491 H 0 0 0 0 0 0 -0.7240 -2.6378 0.9637 H 0 0 0 0 0 0 -2.6374 -1.1640 0.4683 H 0 0 0 0 0 0 0.0129 2.2644 0.5333 H 0 0 0 0 0 0 -2.4342 2.5103 0.5609 H 0 0 0 0 0 0 -8.6740 3.6033 -0.5106 H 0 0 0 0 0 0 -9.0315 6.0602 -0.7499 H 0 0 0 0 0 0 -7.0807 7.5829 -1.0013 H 0 0 0 0 0 0 -4.7787 6.6547 -1.0219 H 0 0 0 0 0 0 -2.3547 3.6924 -1.6060 H 0 0 0 0 0 0 -3.0068 5.2984 -1.5415 H 0 0 0 0 0 0 -3.9308 4.7376 1.6254 H 0 0 0 0 0 0 -2.6366 5.1549 3.6858 H 0 0 0 0 0 0 1.0311 5.0726 1.4456 H 0 0 0 0 0 0 -0.2414 4.6700 -0.6456 H 0 0 0 0 0 0 -5.6332 0.4400 1.1091 H 0 0 0 0 0 0 -7.1179 1.1706 1.6781 H 0 0 0 0 0 0 -8.5065 -0.5494 2.5660 H 0 0 0 0 0 0 -9.5531 -2.7945 2.3812 H 0 0 0 0 0 0 -8.9864 -4.2821 0.4675 H 0 0 0 0 0 0 -7.3658 -3.5190 -1.2637 H 0 0 0 0 0 0 -6.3156 -1.2682 -1.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 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 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 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 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 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 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01494274 > 7.39573 > 7.68677e-05 > 1 $$$$ ZINC01494358 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -4.5293 4.5814 -0.3393 C 0 0 0 0 0 0 -3.6678 4.9716 0.7592 N 0 0 0 0 0 0 -3.3376 6.2226 1.1099 C 0 0 0 0 0 0 -2.5333 6.3040 2.1595 N 0 0 0 0 0 0 -2.3234 4.9765 2.5234 C 0 0 0 0 0 0 -3.0150 4.1435 1.6713 C 0 0 0 0 0 0 -3.1070 2.6442 1.6756 C 0 0 2 0 0 0 -3.7183 2.2838 0.8473 H 0 0 0 0 0 0 -3.7722 2.1586 2.9546 C 0 0 0 0 0 0 -3.0452 1.4578 3.9381 C 0 0 0 0 0 0 -3.6799 1.0534 5.1275 C 0 0 0 0 0 0 -5.0412 1.3508 5.3513 C 0 0 0 0 0 0 -5.7839 2.0572 4.3683 C 0 0 0 0 0 0 -5.1340 2.4440 3.1766 C 0 0 0 0 0 0 -7.2054 2.4190 4.5397 C 0 0 0 0 0 0 -8.1849 1.4115 4.3991 C 0 0 0 0 0 0 -9.5532 1.7044 4.5404 C 0 0 0 0 0 0 -9.9636 3.0189 4.8205 C 0 0 0 0 0 0 -9.0051 4.0414 4.9612 C 0 0 0 0 0 0 -7.6220 3.7480 4.8232 C 0 0 0 0 0 0 -6.6841 4.7980 4.9767 C 0 0 0 0 0 0 -7.1129 6.1099 5.2544 C 0 0 0 0 0 0 -8.4848 6.3905 5.3865 C 0 0 0 0 0 0 -9.4290 5.3573 5.2413 C 0 0 0 0 0 0 -5.6444 0.9265 6.6093 C 0 0 0 0 0 0 -6.1198 0.5861 7.6079 N 0 0 0 0 0 0 -1.7881 2.1299 1.5312 O 0 0 0 0 0 0 -1.2221 2.2862 0.2355 C 0 0 0 0 0 0 0.1458 1.6381 0.1407 C 0 0 0 0 0 0 1.1496 2.2124 -0.6658 C 0 0 0 0 0 0 2.4143 1.5995 -0.7674 C 0 0 0 0 0 0 2.6927 0.4101 -0.0549 C 0 0 0 0 0 0 1.6730 -0.1787 0.7236 C 0 0 0 0 0 0 0.4089 0.4346 0.8264 C 0 0 0 0 0 0 4.0281 -0.2752 -0.1693 C 0 0 0 0 0 0 4.0588 -1.4700 -0.4638 O 0 0 0 0 0 0 5.1529 0.4442 0.0683 N 0 0 0 0 0 0 6.4699 -0.1578 -0.1522 C 0 0 0 0 0 0 5.1782 1.7857 0.6612 C 0 0 0 0 0 0 -5.3936 4.0390 0.0444 H 0 0 0 0 0 0 -4.8789 5.4634 -0.8772 H 0 0 0 0 0 0 -3.9788 3.9433 -1.0310 H 0 0 0 0 0 0 -3.6953 7.0971 0.5852 H 0 0 0 0 0 0 -1.6970 4.7181 3.3654 H 0 0 0 0 0 0 -1.9978 1.2365 3.7881 H 0 0 0 0 0 0 -3.1120 0.5200 5.8772 H 0 0 0 0 0 0 -5.6885 2.9933 2.4293 H 0 0 0 0 0 0 -7.8824 0.3971 4.1821 H 0 0 0 0 0 0 -10.2881 0.9195 4.4349 H 0 0 0 0 0 0 -11.0161 3.2373 4.9288 H 0 0 0 0 0 0 -5.6235 4.6156 4.8862 H 0 0 0 0 0 0 -6.3854 6.9009 5.3685 H 0 0 0 0 0 0 -8.8129 7.3970 5.6023 H 0 0 0 0 0 0 -10.4806 5.5803 5.3477 H 0 0 0 0 0 0 -1.1335 3.3438 -0.0165 H 0 0 0 0 0 0 -1.8682 1.8261 -0.5134 H 0 0 0 0 0 0 0.9514 3.1234 -1.2118 H 0 0 0 0 0 0 3.1689 2.0420 -1.4013 H 0 0 0 0 0 0 1.8637 -1.1063 1.2455 H 0 0 0 0 0 0 -0.3623 -0.0205 1.4314 H 0 0 0 0 0 0 6.4941 -0.7232 -1.0857 H 0 0 0 0 0 0 7.2592 0.5920 -0.2122 H 0 0 0 0 0 0 6.7105 -0.8437 0.6609 H 0 0 0 0 0 0 4.3498 1.9448 1.3535 H 0 0 0 0 0 0 6.0921 1.9509 1.2328 H 0 0 0 0 0 0 5.1295 2.5482 -0.1162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 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 25 1 0 0 0 13 14 1 0 0 0 13 15 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 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 24 1 0 0 0 19 20 1 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 54 1 0 0 0 25 26 3 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC01494358 > 7_S_27_6_9_8 > 53.4502 > 6.27031e-05 > 1 > 7_S_27_6_9_8 $$$$ ZINC01494358 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -4.5192 4.6173 -0.3296 C 0 0 0 0 0 0 -3.5998 5.0288 0.7379 N 0 0 0 0 0 0 -3.3120 6.3187 0.9695 C 0 0 0 0 0 0 -2.1881 5.0721 2.4188 C 0 0 0 0 0 0 -2.9200 4.2225 1.6262 C 0 0 0 0 0 0 -3.0119 2.7243 1.6725 C 0 0 2 0 0 0 -3.6090 2.3582 0.8358 H 0 0 0 0 0 0 -3.7389 2.2876 2.9372 C 0 0 0 0 0 0 -3.0568 1.6320 3.9840 C 0 0 0 0 0 0 -3.7489 1.2562 5.1511 C 0 0 0 0 0 0 -5.1246 1.5358 5.2914 C 0 0 0 0 0 0 -5.8203 2.1982 4.2472 C 0 0 0 0 0 0 -5.1154 2.5592 3.0796 C 0 0 0 0 0 0 -7.2531 2.5380 4.3265 C 0 0 0 0 0 0 -8.1969 1.6060 3.8439 C 0 0 0 0 0 0 -9.5744 1.8884 3.8758 C 0 0 0 0 0 0 -10.0273 3.1156 4.3897 C 0 0 0 0 0 0 -9.1028 4.0600 4.8770 C 0 0 0 0 0 0 -7.7116 3.7761 4.8509 C 0 0 0 0 0 0 -6.8075 4.7408 5.3578 C 0 0 0 0 0 0 -7.2785 5.9619 5.8779 C 0 0 0 0 0 0 -8.6582 6.2356 5.8947 C 0 0 0 0 0 0 -9.5684 5.2860 5.3952 C 0 0 0 0 0 0 -5.7959 1.1363 6.5232 C 0 0 0 0 0 0 -6.3239 0.8197 7.5015 N 0 0 0 0 0 0 -1.7169 2.1487 1.5965 O 0 0 0 0 0 0 -1.1679 2.0779 0.2858 C 0 0 0 0 0 0 0.2243 1.4752 0.2822 C 0 0 0 0 0 0 1.1006 1.7325 -0.7925 C 0 0 0 0 0 0 2.3833 1.1492 -0.8185 C 0 0 0 0 0 0 2.8103 0.3106 0.2369 C 0 0 0 0 0 0 1.9192 0.0351 1.2962 C 0 0 0 0 0 0 0.6365 0.6162 1.3225 C 0 0 0 0 0 0 4.1551 -0.3680 0.2067 C 0 0 0 0 0 0 4.2054 -1.5819 0.3989 O 0 0 0 0 0 0 5.2642 0.3802 -0.0147 N 0 0 0 0 0 0 6.5673 -0.2706 -0.1722 C 0 0 0 0 0 0 5.3063 1.8460 0.0052 C 0 0 0 0 0 0 -5.3687 4.0898 0.1058 H 0 0 0 0 0 0 -4.8848 5.4872 -0.8774 H 0 0 0 0 0 0 -3.9961 3.9562 -1.0221 H 0 0 0 0 0 0 -3.7005 7.1705 0.4327 H 0 0 0 0 0 0 -1.5163 4.8459 3.2383 H 0 0 0 0 0 0 -2.0031 1.4044 3.8996 H 0 0 0 0 0 0 -3.2188 0.7474 5.9454 H 0 0 0 0 0 0 -5.6537 3.0568 2.2867 H 0 0 0 0 0 0 -7.8634 0.6572 3.4483 H 0 0 0 0 0 0 -10.2857 1.1613 3.5105 H 0 0 0 0 0 0 -11.0876 3.3238 4.4152 H 0 0 0 0 0 0 -5.7453 4.5515 5.3717 H 0 0 0 0 0 0 -6.5839 6.6863 6.2777 H 0 0 0 0 0 0 -9.0224 7.1684 6.3015 H 0 0 0 0 0 0 -10.6274 5.5002 5.4210 H 0 0 0 0 0 0 -1.1226 3.0735 -0.1578 H 0 0 0 0 0 0 -1.8050 1.4633 -0.3524 H 0 0 0 0 0 0 0.7890 2.3633 -1.6122 H 0 0 0 0 0 0 3.0338 1.3308 -1.6622 H 0 0 0 0 0 0 2.2210 -0.6385 2.0871 H 0 0 0 0 0 0 -0.0326 0.3839 2.1384 H 0 0 0 0 0 0 6.4938 -1.1527 -0.8114 H 0 0 0 0 0 0 7.3058 0.3910 -0.6259 H 0 0 0 0 0 0 6.9476 -0.5926 0.7980 H 0 0 0 0 0 0 4.5638 2.2702 0.6824 H 0 0 0 0 0 0 6.2766 2.2089 0.3465 H 0 0 0 0 0 0 5.1353 2.2462 -0.9941 H 0 0 0 0 0 0 -2.4506 6.3476 1.9930 N 0 3 0 0 0 0 -2.0506 7.1896 2.3965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 42 1 0 0 0 3 66 2 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 4 66 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 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 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 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 23 1 0 0 0 18 19 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 2 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC01494358 > 6_S_26_5_8_7 > 86.3622 > 8.28053e-05 > 1 > 6_S_26_5_8_7 $$$$ ZINC01494529 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 4.0823 1.5078 0.1521 C 0 0 0 0 0 0 3.3191 0.2332 -0.2548 C 0 0 2 0 0 0 3.2752 -0.4121 0.6245 H 0 0 0 0 0 0 4.0158 -0.5568 -1.3891 C 0 0 0 0 0 0 5.3714 -1.1815 -1.0091 C 0 0 0 0 0 0 5.5454 -1.4914 0.1722 O 0 0 0 0 0 0 6.3436 -1.3494 -1.9525 N 0 0 0 0 0 0 6.1378 -1.2576 -3.4119 C 0 0 0 0 0 0 4.9116 -1.9800 -3.8962 C 0 0 0 0 0 0 3.9193 -1.3711 -4.5355 N 0 0 0 0 0 0 2.9883 -2.3694 -4.7973 C 0 0 0 0 0 0 3.4627 -3.5634 -4.3122 C 0 0 0 0 0 0 4.7038 -3.3043 -3.7446 N 0 0 0 0 0 0 5.5642 -4.2896 -3.1162 C 0 0 0 0 0 0 7.6739 -1.6848 -1.5601 C 0 0 0 0 0 0 8.7486 -0.8446 -1.9208 C 0 0 0 0 0 0 10.0655 -1.1883 -1.5619 C 0 0 0 0 0 0 10.3278 -2.3765 -0.8482 C 0 0 0 0 0 0 9.2546 -3.2282 -0.4858 C 0 0 0 0 0 0 7.9393 -2.8785 -0.8562 C 0 0 0 0 0 0 9.4828 -4.5419 0.2541 C 0 0 1 0 0 0 9.3803 -5.3226 -0.5020 H 0 0 0 0 0 0 10.8877 -4.6620 0.8695 C 0 0 0 0 0 0 11.9699 -4.1802 -0.1007 C 0 0 0 0 0 0 11.7638 -2.7056 -0.4698 C 0 0 0 0 0 0 8.4804 -4.7489 1.2991 N 0 0 2 0 0 0 7.4730 -6.1300 1.2060 S 0 0 0 0 0 0 6.5382 -6.0518 2.3354 O 0 0 0 0 0 0 6.9851 -6.2199 -0.1785 O 0 0 0 0 0 0 8.6255 -7.4612 1.5049 C 0 0 0 0 0 0 9.1603 -7.6300 2.7966 C 0 0 0 0 0 0 10.0904 -8.6617 3.0350 C 0 0 0 0 0 0 10.4793 -9.5121 1.9794 C 0 0 0 0 0 0 9.9400 -9.3344 0.6888 C 0 0 0 0 0 0 9.0093 -8.3071 0.4477 C 0 0 0 0 0 0 10.4272 -10.3726 -0.5983 Cl 0 0 0 0 0 0 1.8813 0.5717 -0.6305 C 0 0 0 0 0 0 0.8165 0.1269 0.1826 C 0 0 0 0 0 0 -0.5154 0.4326 -0.1588 C 0 0 0 0 0 0 -0.7918 1.1854 -1.3160 C 0 0 0 0 0 0 0.2653 1.6329 -2.1311 C 0 0 0 0 0 0 1.5971 1.3282 -1.7893 C 0 0 0 0 0 0 4.1692 2.2076 -0.6790 H 0 0 0 0 0 0 3.5675 2.0219 0.9644 H 0 0 0 0 0 0 5.0887 1.2787 0.5030 H 0 0 0 0 0 0 3.3623 -1.3738 -1.6966 H 0 0 0 0 0 0 4.1345 0.1007 -2.2485 H 0 0 0 0 0 0 6.0661 -0.2063 -3.6921 H 0 0 0 0 0 0 6.9940 -1.6607 -3.9542 H 0 0 0 0 0 0 2.0602 -2.1531 -5.3073 H 0 0 0 0 0 0 3.0245 -4.5507 -4.3280 H 0 0 0 0 0 0 5.3874 -4.2993 -2.0403 H 0 0 0 0 0 0 5.3496 -5.2818 -3.5133 H 0 0 0 0 0 0 6.6124 -4.0608 -3.3084 H 0 0 0 0 0 0 8.5692 0.0715 -2.4649 H 0 0 0 0 0 0 10.8780 -0.5308 -1.8360 H 0 0 0 0 0 0 7.1194 -3.5353 -0.6023 H 0 0 0 0 0 0 11.0807 -5.6906 1.1756 H 0 0 0 0 0 0 10.9436 -4.0556 1.7750 H 0 0 0 0 0 0 11.9317 -4.7887 -1.0053 H 0 0 0 0 0 0 12.9622 -4.3232 0.3280 H 0 0 0 0 0 0 12.4313 -2.4326 -1.2882 H 0 0 0 0 0 0 12.0354 -2.0744 0.3774 H 0 0 0 0 0 0 7.8913 -3.9218 1.3977 H 0 0 0 0 0 0 8.8501 -6.9643 3.5902 H 0 0 0 0 0 0 10.5039 -8.8004 4.0238 H 0 0 0 0 0 0 11.1926 -10.3042 2.1578 H 0 0 0 0 0 0 8.5932 -8.1647 -0.5388 H 0 0 0 0 0 0 1.0151 -0.4525 1.0728 H 0 0 0 0 0 0 -1.3251 0.0882 0.4678 H 0 0 0 0 0 0 -1.8133 1.4188 -1.5784 H 0 0 0 0 0 0 0.0556 2.2092 -3.0204 H 0 0 0 0 0 0 2.3982 1.6765 -2.4245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 14 52 1 0 0 0 14 53 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 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 64 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 68 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC01494529 > 2_R_37_4_1_3 > 21_R_26_19_23_22 > -17.9572 > 6.33393e-05 > 1 > 2_R_37_4_1_3 > 21_R_26_19_23_22 > 26_R_27_21_64 $$$$ ZINC01533334 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.9097 5.4431 1.5537 C 0 0 0 0 0 0 -1.4896 4.6024 0.3426 C 0 0 0 0 0 0 -0.7698 3.3075 0.7479 C 0 0 0 0 0 0 -0.3497 2.4589 -0.4618 C 0 0 0 0 0 0 0.3323 1.1867 -0.0627 C 0 0 0 0 0 0 1.6369 1.1446 0.1526 N 0 0 0 0 0 0 1.8842 -0.1739 0.5240 C 0 0 0 0 0 0 0.7050 -0.8947 0.5377 C 0 0 0 0 0 0 -0.3056 0.0161 0.1566 N 0 0 0 0 0 0 -1.7540 -0.1883 0.0185 C 0 0 0 0 0 0 -2.1786 -0.4104 -1.4292 C 0 0 0 0 0 0 -3.0216 0.5133 -2.0828 C 0 0 0 0 0 0 -3.3910 0.3121 -3.4270 C 0 0 0 0 0 0 -2.9498 -0.8276 -4.1353 C 0 0 0 0 0 0 -2.1252 -1.7582 -3.4665 C 0 0 0 0 0 0 -1.7426 -1.5531 -2.1276 C 0 0 0 0 0 0 -3.2923 -1.0249 -5.5552 C 0 0 0 0 0 0 -2.2252 -1.1123 -6.4793 C 0 0 0 0 0 0 -2.4586 -1.2489 -7.8606 C 0 0 0 0 0 0 -3.7759 -1.2925 -8.3477 C 0 0 0 0 0 0 -4.8526 -1.2147 -7.4454 C 0 0 0 0 0 0 -4.6213 -1.1020 -6.0558 C 0 0 0 0 0 0 -6.0764 -1.0499 -4.9785 S 0 0 0 0 0 0 -5.7852 -1.6363 -3.6640 O 0 0 0 0 0 0 -6.6640 0.2957 -5.0680 O 0 0 0 0 0 0 -7.2199 -2.0930 -5.7079 N 0 0 0 0 0 0 -6.9902 -3.4473 -5.9168 C 0 0 0 0 0 0 -5.8810 -3.9126 -6.1669 O 0 0 0 0 0 0 -8.1921 -4.3257 -5.7216 C 0 0 0 0 0 0 -9.4820 -3.8956 -6.1142 C 0 0 0 0 0 0 -10.5974 -4.7381 -5.9348 C 0 0 0 0 0 0 -10.4314 -6.0172 -5.3701 C 0 0 0 0 0 0 -9.1491 -6.4575 -4.9905 C 0 0 0 0 0 0 -8.0337 -5.6163 -5.1709 C 0 0 0 0 0 0 0.4565 -2.3248 0.8736 C 0 0 0 0 0 0 1.4213 -3.0354 1.2230 O 0 0 0 0 0 0 3.4688 -0.6840 0.8875 Cl 0 0 0 0 0 0 -2.5919 4.8898 2.1999 H 0 0 0 0 0 0 -1.0444 5.7326 2.1510 H 0 0 0 0 0 0 -2.4165 6.3553 1.2383 H 0 0 0 0 0 0 -0.8384 5.1960 -0.3003 H 0 0 0 0 0 0 -2.3721 4.3599 -0.2510 H 0 0 0 0 0 0 -1.4165 2.7169 1.3977 H 0 0 0 0 0 0 0.1173 3.5451 1.3374 H 0 0 0 0 0 0 0.3430 3.0279 -1.0826 H 0 0 0 0 0 0 -1.2011 2.2414 -1.1008 H 0 0 0 0 0 0 -2.1138 -0.9959 0.6489 H 0 0 0 0 0 0 -2.2623 0.6891 0.4145 H 0 0 0 0 0 0 -3.3847 1.3843 -1.5585 H 0 0 0 0 0 0 -4.0242 1.0390 -3.9139 H 0 0 0 0 0 0 -1.7755 -2.6425 -3.9784 H 0 0 0 0 0 0 -1.1134 -2.2797 -1.6301 H 0 0 0 0 0 0 -1.2074 -1.0612 -6.1180 H 0 0 0 0 0 0 -1.6235 -1.3121 -8.5436 H 0 0 0 0 0 0 -3.9600 -1.3908 -9.4076 H 0 0 0 0 0 0 -5.8646 -1.2496 -7.8174 H 0 0 0 0 0 0 -8.1367 -1.8307 -5.3639 H 0 0 0 0 0 0 -9.6256 -2.9240 -6.5645 H 0 0 0 0 0 0 -11.5813 -4.4055 -6.2333 H 0 0 0 0 0 0 -11.2862 -6.6633 -5.2310 H 0 0 0 0 0 0 -9.0182 -7.4402 -4.5600 H 0 0 0 0 0 0 -7.0497 -5.9587 -4.8783 H 0 0 0 0 0 0 -0.6950 -2.8050 0.8047 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 7 37 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 47 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 51 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 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 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC01533334 > 1.36786 > 4.79001e-05 > 1 $$$$ ZINC01533780 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -4.5727 -7.8416 0.9433 C 0 0 0 0 0 0 -3.1484 -7.4614 0.5245 C 0 0 0 0 0 0 -2.9486 -5.9412 0.4249 C 0 0 0 0 0 0 -1.5120 -5.5706 0.0056 C 0 0 0 0 0 0 -1.2655 -4.0661 -0.1943 C 0 0 0 0 0 0 -2.2155 -3.2133 -0.0014 N 0 0 0 0 0 0 -2.0161 -1.8551 -0.2453 C 0 0 0 0 0 0 -0.8144 -1.3848 -0.7046 C 0 0 0 0 0 0 0.2760 -2.3593 -0.9491 C 0 0 0 0 0 0 1.3714 -2.0428 -1.4271 O 0 0 0 0 0 0 0.0272 -3.6598 -0.6068 N 0 0 0 0 0 0 1.1209 -4.6595 -0.6850 C 0 0 0 0 0 0 1.0516 -5.5933 -1.8848 C 0 0 0 0 0 0 1.3752 -6.9543 -1.7119 C 0 0 0 0 0 0 1.1813 -7.8666 -2.7643 C 0 0 0 0 0 0 0.6606 -7.4396 -4.0030 C 0 0 0 0 0 0 0.3998 -6.0660 -4.1909 C 0 0 0 0 0 0 0.5952 -5.1454 -3.1434 C 0 0 0 0 0 0 0.4008 -8.4098 -5.0824 C 0 0 0 0 0 0 1.1963 -8.2900 -6.2459 C 0 0 0 0 0 0 1.0679 -9.1864 -7.3216 C 0 0 0 0 0 0 0.1329 -10.2302 -7.2464 C 0 0 0 0 0 0 -0.6720 -10.3604 -6.1002 C 0 0 0 0 0 0 -0.5679 -9.4603 -5.0122 C 0 0 0 0 0 0 -1.5061 -9.6689 -3.8386 C 0 0 0 0 0 0 -1.7441 -8.7410 -3.0342 O 0 0 0 0 0 0 -0.6372 0.0799 -0.9735 C 0 0 0 0 0 0 -1.5344 0.8397 -1.3489 O 0 0 0 0 0 0 0.6135 0.5185 -0.7234 O 0 0 0 0 0 0 0.9479 1.8720 -0.9713 C 0 0 0 0 0 0 2.4321 2.0816 -0.6616 C 0 0 0 0 0 0 -3.1761 -1.0296 0.1499 C 0 0 0 0 0 0 -3.0820 -0.1230 1.2282 C 0 0 0 0 0 0 -4.2050 0.6374 1.6099 C 0 0 0 0 0 0 -5.4263 0.4841 0.9241 C 0 0 0 0 0 0 -5.5267 -0.4336 -0.1402 C 0 0 0 0 0 0 -4.4042 -1.1934 -0.5238 C 0 0 0 0 0 0 -4.8229 -7.4333 1.9222 H 0 0 0 0 0 0 -5.3024 -7.4714 0.2226 H 0 0 0 0 0 0 -4.6808 -8.9256 0.9920 H 0 0 0 0 0 0 -2.9246 -7.9228 -0.4415 H 0 0 0 0 0 0 -2.4364 -7.8859 1.2328 H 0 0 0 0 0 0 -3.1890 -5.4729 1.3801 H 0 0 0 0 0 0 -3.6546 -5.5425 -0.3058 H 0 0 0 0 0 0 -1.3098 -6.0915 -0.9309 H 0 0 0 0 0 0 -0.8278 -5.9654 0.7546 H 0 0 0 0 0 0 2.1062 -4.1924 -0.7117 H 0 0 0 0 0 0 1.1543 -5.2405 0.2360 H 0 0 0 0 0 0 1.7148 -7.3254 -0.7570 H 0 0 0 0 0 0 1.3675 -8.9190 -2.6080 H 0 0 0 0 0 0 0.0024 -5.7290 -5.1362 H 0 0 0 0 0 0 0.3487 -4.1075 -3.3062 H 0 0 0 0 0 0 1.9287 -7.4989 -6.3022 H 0 0 0 0 0 0 1.6902 -9.0764 -8.1964 H 0 0 0 0 0 0 0.0247 -10.9301 -8.0609 H 0 0 0 0 0 0 -1.3981 -11.1595 -6.0467 H 0 0 0 0 0 0 0.7427 2.1191 -2.0140 H 0 0 0 0 0 0 0.3339 2.5254 -0.3500 H 0 0 0 0 0 0 2.7266 3.1140 -0.8486 H 0 0 0 0 0 0 2.6501 1.8518 0.3814 H 0 0 0 0 0 0 3.0529 1.4362 -1.2839 H 0 0 0 0 0 0 -2.1491 -0.0099 1.7598 H 0 0 0 0 0 0 -4.1295 1.3358 2.4300 H 0 0 0 0 0 0 -6.2879 1.0657 1.2172 H 0 0 0 0 0 0 -6.4638 -0.5598 -0.6621 H 0 0 0 0 0 0 -4.4814 -1.9052 -1.3333 H 0 0 0 0 0 0 -2.0550 -10.7886 -3.7168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 11 1 0 0 0 5 6 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 27 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 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 19 1 0 0 0 17 18 1 0 0 0 17 51 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 53 1 0 0 0 21 22 1 0 0 0 21 54 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 1 0 0 0 25 26 2 0 0 0 25 67 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC01533780 > 50.9384 > 5.12793e-05 > 1 $$$$ ZINC01533788 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 9.4651 5.1115 4.2774 C 0 0 0 0 0 0 7.9566 5.2942 4.0750 C 0 0 0 0 0 0 7.6265 6.4520 3.1221 C 0 0 0 0 0 0 6.1149 6.6305 2.9157 C 0 0 0 0 0 0 5.8254 7.7074 1.9852 N 0 0 0 0 0 0 5.6789 7.7179 0.6501 C 0 0 0 0 0 0 5.4329 8.9366 0.1742 N 0 0 0 0 0 0 5.4243 9.6551 1.3324 C 0 0 0 0 0 0 5.6858 8.9738 2.4439 N 0 0 0 0 0 0 5.2278 11.1312 1.3613 C 0 0 0 0 0 0 6.5554 11.8830 1.2048 C 0 0 0 0 0 0 6.3695 13.3886 1.2339 C 0 0 0 0 0 0 6.1198 14.0940 0.0382 C 0 0 0 0 0 0 5.9407 15.4908 0.0659 C 0 0 0 0 0 0 6.0098 16.1863 1.2887 C 0 0 0 0 0 0 6.2573 15.4841 2.4843 C 0 0 0 0 0 0 6.4365 14.0873 2.4574 C 0 0 0 0 0 0 5.8111 6.4929 -0.2053 C 0 0 0 0 0 0 4.6703 5.5037 -0.0398 C 0 0 0 0 0 0 3.3433 5.8918 -0.3132 C 0 0 0 0 0 0 2.2933 4.9621 -0.1812 C 0 0 0 0 0 0 2.5414 3.6319 0.2285 C 0 0 0 0 0 0 3.8757 3.2609 0.5075 C 0 0 0 0 0 0 4.9320 4.1790 0.3648 C 0 0 0 0 0 0 1.4249 2.6708 0.3781 C 0 0 0 0 0 0 0.2766 3.0894 1.0929 C 0 0 0 0 0 0 -0.8181 2.2294 1.2962 C 0 0 0 0 0 0 -0.7793 0.9224 0.7849 C 0 0 0 0 0 0 0.3540 0.4918 0.0724 C 0 0 0 0 0 0 1.4580 1.3451 -0.1463 C 0 0 0 0 0 0 2.5923 0.7991 -0.9176 C 0 0 0 0 0 0 4.2074 -0.4113 -1.4590 N 0 0 0 0 0 0 3.9647 0.4582 -2.4551 N 0 0 0 0 0 0 2.9212 1.2407 -2.1377 N 0 0 0 0 0 0 9.9662 4.8945 3.3334 H 0 0 0 0 0 0 9.9189 6.0080 4.7007 H 0 0 0 0 0 0 9.6680 4.2834 4.9571 H 0 0 0 0 0 0 7.4810 5.4677 5.0413 H 0 0 0 0 0 0 7.5316 4.3674 3.6858 H 0 0 0 0 0 0 8.1064 6.2766 2.1586 H 0 0 0 0 0 0 8.0465 7.3808 3.5107 H 0 0 0 0 0 0 5.6258 6.8522 3.8651 H 0 0 0 0 0 0 5.6624 5.7105 2.5490 H 0 0 0 0 0 0 4.5405 11.4099 0.5622 H 0 0 0 0 0 0 4.7455 11.4071 2.2994 H 0 0 0 0 0 0 7.2421 11.5870 1.9990 H 0 0 0 0 0 0 7.0324 11.5949 0.2670 H 0 0 0 0 0 0 6.0627 13.5655 -0.9029 H 0 0 0 0 0 0 5.7491 16.0276 -0.8518 H 0 0 0 0 0 0 5.8716 17.2575 1.3095 H 0 0 0 0 0 0 6.3088 16.0161 3.4230 H 0 0 0 0 0 0 6.6233 13.5538 3.3786 H 0 0 0 0 0 0 6.7635 6.0115 0.0163 H 0 0 0 0 0 0 5.8558 6.7946 -1.2521 H 0 0 0 0 0 0 3.1283 6.8997 -0.6381 H 0 0 0 0 0 0 1.2847 5.2681 -0.4146 H 0 0 0 0 0 0 4.0984 2.2444 0.8028 H 0 0 0 0 0 0 5.9407 3.8445 0.5571 H 0 0 0 0 0 0 0.2423 4.0871 1.5035 H 0 0 0 0 0 0 -1.6811 2.5713 1.8476 H 0 0 0 0 0 0 -1.6092 0.2486 0.9351 H 0 0 0 0 0 0 0.4000 -0.5107 -0.3279 H 0 0 0 0 0 0 3.3293 -0.2228 -0.4623 N 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 9 2 0 0 0 8 10 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 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 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 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 34 2 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 M CHG 1 63 -1 M END > ZINC01533788 > 27.1039 > 7.03544e-05 > 1 $$$$ ZINC01534298 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 10.6423 6.5332 5.7248 C 0 0 0 0 0 0 9.2639 6.2791 5.6011 C 0 0 0 0 0 0 8.6869 6.1304 4.3247 C 0 0 0 0 0 0 9.4736 6.2316 3.1549 C 0 0 0 0 0 0 10.8567 6.4861 3.2959 C 0 0 0 0 0 0 11.4392 6.6369 4.5698 C 0 0 0 0 0 0 8.8644 6.0730 1.8208 C 0 0 0 0 0 0 9.5091 5.3211 0.8131 C 0 0 0 0 0 0 8.9197 5.1529 -0.4552 C 0 0 0 0 0 0 7.6697 5.7385 -0.7389 C 0 0 0 0 0 0 7.0245 6.5017 0.2544 C 0 0 0 0 0 0 7.6158 6.6619 1.5217 C 0 0 0 0 0 0 7.0255 5.5470 -2.1036 C 0 0 0 0 0 0 6.4032 4.1486 -2.3378 C 0 0 2 0 0 0 7.1269 3.3943 -2.0273 H 0 0 0 0 0 0 6.1497 3.9383 -3.8563 C 0 0 0 0 0 0 5.1776 2.7826 -4.1915 C 0 0 0 0 0 0 3.7834 2.9808 -3.5618 C 0 0 0 0 0 0 3.9345 3.3760 -2.1208 C 0 0 0 0 0 0 5.1251 3.9087 -1.5638 C 0 0 0 0 0 0 5.0401 4.0653 -0.2532 N 0 0 0 0 0 0 3.7725 3.7241 0.0774 N 0 0 0 0 0 0 3.0902 3.2860 -1.0509 C 0 0 0 0 0 0 1.7759 2.7207 -1.1223 C 0 0 0 0 0 0 1.0718 2.0588 -0.1851 C 0 0 0 0 0 0 -0.3404 1.5175 -0.3446 C 0 0 2 0 0 0 -0.9584 1.9492 0.4439 H 0 0 0 0 0 0 -0.3722 -0.0189 -0.2338 C 0 0 0 0 0 0 -1.7913 -0.6220 -0.1465 C 0 0 2 0 0 0 -2.3426 -0.1323 0.6581 H 0 0 0 0 0 0 -1.7665 -2.1398 0.1612 C 0 0 0 0 0 0 -3.1557 -2.7783 0.2807 C 0 0 0 0 0 0 -4.0746 -2.2901 -0.4178 O 0 0 0 0 0 0 -2.4899 -0.3637 -1.3539 O 0 0 0 0 0 0 -0.8940 1.8842 -1.5904 O 0 0 0 0 0 0 3.3553 3.8623 1.4235 C 0 0 0 0 0 0 2.1009 4.4321 1.7344 C 0 0 0 0 0 0 1.7058 4.5863 3.0782 C 0 0 0 0 0 0 2.5671 4.1850 4.1169 C 0 0 0 0 0 0 3.8239 3.6288 3.8137 C 0 0 0 0 0 0 4.2189 3.4713 2.4705 C 0 0 0 0 0 0 2.1903 4.3411 5.4073 F 0 0 0 0 0 0 11.0865 6.6473 6.7030 H 0 0 0 0 0 0 8.6469 6.1950 6.4838 H 0 0 0 0 0 0 7.6290 5.9253 4.2440 H 0 0 0 0 0 0 11.4779 6.5761 2.4170 H 0 0 0 0 0 0 12.4975 6.8335 4.6589 H 0 0 0 0 0 0 10.4584 4.8495 1.0186 H 0 0 0 0 0 0 9.4255 4.5618 -1.2042 H 0 0 0 0 0 0 6.0577 6.9421 0.0575 H 0 0 0 0 0 0 7.0981 7.2420 2.2710 H 0 0 0 0 0 0 7.8037 5.7266 -2.8457 H 0 0 0 0 0 0 6.2715 6.3182 -2.2663 H 0 0 0 0 0 0 7.0991 3.7974 -4.3733 H 0 0 0 0 0 0 5.7150 4.8502 -4.2680 H 0 0 0 0 0 0 5.6053 1.8497 -3.8209 H 0 0 0 0 0 0 5.0809 2.6651 -5.2714 H 0 0 0 0 0 0 3.1982 2.0660 -3.6667 H 0 0 0 0 0 0 3.2410 3.7518 -4.1099 H 0 0 0 0 0 0 1.2909 2.8738 -2.0750 H 0 0 0 0 0 0 1.5220 1.8759 0.7791 H 0 0 0 0 0 0 0.1729 -0.4681 -1.0655 H 0 0 0 0 0 0 0.1695 -0.3098 0.6672 H 0 0 0 0 0 0 -1.2256 -2.6762 -0.6176 H 0 0 0 0 0 0 -1.2339 -2.3222 1.0944 H 0 0 0 0 0 0 -3.2599 -0.9516 -1.2852 H 0 0 0 0 0 0 -1.5722 1.2228 -1.7639 H 0 0 0 0 0 0 1.4406 4.7533 0.9418 H 0 0 0 0 0 0 0.7442 5.0165 3.3153 H 0 0 0 0 0 0 4.4849 3.3276 4.6122 H 0 0 0 0 0 0 5.1885 3.0550 2.2366 H 0 0 0 0 0 0 -3.2668 -3.7457 1.0615 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 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 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 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 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 23 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 22 36 1 0 0 0 23 24 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 27 1 0 0 0 26 28 1 0 0 0 26 35 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 34 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 33 2 0 0 0 32 72 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 40 2 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 M CHG 1 72 -1 M END > ZINC01534298 > 14_S_20_13_16_15 > 26_S_35_25_28_27 > 29_R_34_31_28_30 > 16.8516 > 8.65926e-05 > 1 > 14_S_20_13_16_15 > 26_S_35_25_28_27 > 29_R_34_31_28_30 $$$$ ZINC01534422 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.1937 8.5427 -4.0685 C 0 0 0 0 0 0 -2.7272 8.4107 -4.4944 C 0 0 0 0 0 0 -1.9415 7.4316 -3.6112 C 0 0 0 0 0 0 -0.4690 7.3161 -4.0544 C 0 0 0 0 0 0 0.3827 6.3195 -3.2673 C 0 0 0 0 0 0 1.5506 5.7793 -3.7078 C 0 0 0 0 0 0 2.2460 4.8010 -2.8365 C 0 0 0 0 0 0 3.2956 4.2577 -3.1799 O 0 0 0 0 0 0 1.6752 4.4925 -1.5908 N 0 0 0 0 0 0 0.5673 5.0740 -1.2517 C 0 0 0 0 0 0 -0.1236 5.9823 -2.0282 N 0 0 0 0 0 0 -0.9965 6.4061 -1.7464 H 0 0 0 0 0 0 -0.0741 4.8048 0.1019 C 0 0 0 0 0 0 -1.5701 4.5403 -0.0053 C 0 0 0 0 0 0 -2.0401 3.3090 -0.5102 C 0 0 0 0 0 0 -3.4236 3.0754 -0.6318 C 0 0 0 0 0 0 -4.3429 4.0706 -0.2477 C 0 0 0 0 0 0 -3.8784 5.2987 0.2612 C 0 0 0 0 0 0 -2.4954 5.5329 0.3851 C 0 0 0 0 0 0 2.1707 6.1294 -5.0641 C 0 0 0 0 0 0 2.4268 7.6153 -5.2480 C 0 0 0 0 0 0 1.8620 8.2973 -6.3452 C 0 0 0 0 0 0 1.9537 9.6990 -6.4266 C 0 0 0 0 0 0 2.6137 10.4380 -5.4234 C 0 0 0 0 0 0 3.2327 9.7433 -4.3633 C 0 0 0 0 0 0 3.1422 8.3411 -4.2728 C 0 0 0 0 0 0 2.6583 11.9095 -5.4848 C 0 0 0 0 0 0 3.9078 12.4908 -5.8018 C 0 0 0 0 0 0 4.0603 13.8826 -5.9313 C 0 0 0 0 0 0 2.9505 14.7217 -5.7465 C 0 0 0 0 0 0 1.7016 14.1610 -5.4235 C 0 0 0 0 0 0 1.5300 12.7632 -5.2754 C 0 0 0 0 0 0 0.1501 12.2622 -4.8931 C 0 0 0 0 0 0 -0.0059 11.1247 -4.3976 O 0 0 0 0 0 0 -4.7134 7.5866 -4.1285 H 0 0 0 0 0 0 -4.2711 8.9106 -3.0452 H 0 0 0 0 0 0 -4.7157 9.2511 -4.7123 H 0 0 0 0 0 0 -2.2503 9.3943 -4.4574 H 0 0 0 0 0 0 -2.6775 8.0939 -5.5365 H 0 0 0 0 0 0 -2.4164 6.4501 -3.6406 H 0 0 0 0 0 0 -1.9932 7.7893 -2.5824 H 0 0 0 0 0 0 0.0041 8.3000 -3.9965 H 0 0 0 0 0 0 -0.4526 7.0328 -5.1065 H 0 0 0 0 0 0 0.1158 5.6532 0.7603 H 0 0 0 0 0 0 0.4041 3.9418 0.5677 H 0 0 0 0 0 0 -1.3381 2.5464 -0.8171 H 0 0 0 0 0 0 -3.7785 2.1344 -1.0260 H 0 0 0 0 0 0 -5.4041 3.8937 -0.3460 H 0 0 0 0 0 0 -4.5829 6.0641 0.5535 H 0 0 0 0 0 0 -2.1504 6.4809 0.7738 H 0 0 0 0 0 0 3.1177 5.6146 -5.2234 H 0 0 0 0 0 0 1.5013 5.7667 -5.8441 H 0 0 0 0 0 0 1.2949 7.7651 -7.0934 H 0 0 0 0 0 0 1.4631 10.2267 -7.2308 H 0 0 0 0 0 0 3.7332 10.3023 -3.5875 H 0 0 0 0 0 0 3.5715 7.8356 -3.4210 H 0 0 0 0 0 0 4.7604 11.8476 -5.9600 H 0 0 0 0 0 0 5.0235 14.3018 -6.1786 H 0 0 0 0 0 0 3.0489 15.7919 -5.8471 H 0 0 0 0 0 0 0.8493 14.8086 -5.2731 H 0 0 0 0 0 0 -0.8228 13.0347 -5.0576 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 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 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 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 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 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 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01534422 > 28.1942 > 6.40284e-05 > 1 $$$$ ZINC01534426 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.8658 -3.0904 -0.7824 C 0 0 0 0 0 0 -2.1039 -1.6455 -0.3295 C 0 0 0 0 0 0 -0.8161 -0.8101 -0.3115 C 0 0 0 0 0 0 -1.0815 0.6381 0.1462 C 0 0 0 0 0 0 0.1298 1.5711 0.1340 C 0 0 0 0 0 0 0.0603 2.9293 0.0979 C 0 0 0 0 0 0 1.3281 3.6972 0.0695 C 0 0 0 0 0 0 1.3413 4.9266 0.0125 O 0 0 0 0 0 0 2.5383 2.9855 0.1003 N 0 0 0 0 0 0 2.5018 1.6916 0.1607 C 0 0 0 0 0 0 1.3516 0.9271 0.1733 N 0 0 0 0 0 0 1.3275 -0.0767 0.2749 H 0 0 0 0 0 0 3.7855 0.8846 0.2093 C 0 0 0 0 0 0 3.9779 -0.0194 -1.0203 C 0 0 0 0 0 0 5.2763 -0.7656 -0.9685 C 0 0 0 0 0 0 6.4697 -0.3407 -1.6267 C 0 0 0 0 0 0 7.5269 -1.1889 -1.4263 C 0 0 0 0 0 0 7.0875 -2.5367 -0.4174 S 0 0 0 0 0 0 5.4594 -1.9349 -0.2742 C 0 0 0 0 0 0 -1.2657 3.6971 0.0847 C 0 0 0 0 0 0 -2.1703 3.3601 1.2576 C 0 0 0 0 0 0 -3.4779 2.8864 1.0256 C 0 0 0 0 0 0 -4.2509 2.3998 2.0959 C 0 0 0 0 0 0 -3.7369 2.3872 3.4087 C 0 0 0 0 0 0 -2.4560 2.9286 3.6435 C 0 0 0 0 0 0 -1.6746 3.4133 2.5772 C 0 0 0 0 0 0 -4.5250 1.8147 4.5136 C 0 0 0 0 0 0 -5.0936 2.7313 5.4278 C 0 0 0 0 0 0 -5.9016 2.3000 6.4948 C 0 0 0 0 0 0 -6.1574 0.9299 6.6611 C 0 0 0 0 0 0 -5.5935 0.0037 5.7649 C 0 0 0 0 0 0 -4.7662 0.4166 4.6925 C 0 0 0 0 0 0 -4.1801 -0.6624 3.8019 C 0 0 0 0 0 0 -3.1766 -0.4339 3.0915 O 0 0 0 0 0 0 -2.8006 -3.6516 -0.7722 H 0 0 0 0 0 0 -1.4605 -3.1301 -1.7932 H 0 0 0 0 0 0 -1.1711 -3.5996 -0.1139 H 0 0 0 0 0 0 -2.5463 -1.6497 0.6707 H 0 0 0 0 0 0 -2.8428 -1.1771 -0.9802 H 0 0 0 0 0 0 -0.3678 -0.8085 -1.3056 H 0 0 0 0 0 0 -0.1117 -1.2918 0.3670 H 0 0 0 0 0 0 -1.5033 0.6282 1.1547 H 0 0 0 0 0 0 -1.8510 1.0594 -0.5001 H 0 0 0 0 0 0 4.6315 1.5690 0.2910 H 0 0 0 0 0 0 3.7934 0.2872 1.1217 H 0 0 0 0 0 0 3.1511 -0.7255 -1.1041 H 0 0 0 0 0 0 3.9364 0.5905 -1.9241 H 0 0 0 0 0 0 6.5095 0.5648 -2.2156 H 0 0 0 0 0 0 8.5350 -1.1044 -1.8045 H 0 0 0 0 0 0 4.7392 -2.4823 0.3180 H 0 0 0 0 0 0 -1.1115 4.7757 0.0935 H 0 0 0 0 0 0 -1.7735 3.4772 -0.8543 H 0 0 0 0 0 0 -3.8714 2.8209 0.0228 H 0 0 0 0 0 0 -5.2242 1.9716 1.9086 H 0 0 0 0 0 0 -2.0530 2.9149 4.6446 H 0 0 0 0 0 0 -0.6719 3.7632 2.7711 H 0 0 0 0 0 0 -4.9115 3.7870 5.2937 H 0 0 0 0 0 0 -6.3282 3.0193 7.1770 H 0 0 0 0 0 0 -6.7795 0.5824 7.4718 H 0 0 0 0 0 0 -5.7840 -1.0519 5.8984 H 0 0 0 0 0 0 -4.7102 -1.7976 3.8253 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 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 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 19 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 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 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 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01534426 > 14.3589 > 9.23574e-05 > 1 $$$$ ZINC01534427 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.7889 2.2257 0.3250 C 0 0 0 0 0 0 6.4435 1.6038 0.7159 C 0 0 0 0 0 0 6.0586 0.4242 -0.1879 C 0 0 0 0 0 0 4.7012 -0.1934 0.2067 C 0 0 0 0 0 0 4.2720 -1.4171 -0.6028 C 0 0 0 0 0 0 3.2418 -2.2327 -0.2595 C 0 0 0 0 0 0 2.9417 -3.3950 -1.1284 C 0 0 0 0 0 0 2.0302 -4.1807 -0.8724 O 0 0 0 0 0 0 3.7278 -3.5852 -2.2774 N 0 0 0 0 0 0 4.6917 -2.7546 -2.5269 C 0 0 0 0 0 0 5.0153 -1.6619 -1.7432 N 0 0 0 0 0 0 5.8009 -1.0431 -1.9424 H 0 0 0 0 0 0 5.5026 -2.9282 -3.8017 C 0 0 0 0 0 0 7.2793 -2.4536 -3.6708 S 0 0 0 0 0 0 7.3470 -1.0716 -3.1638 O 0 0 0 0 0 0 7.9970 -3.5248 -2.9648 O 0 0 0 0 0 0 7.8317 -2.4463 -5.3724 C 0 0 0 0 0 0 8.3248 -3.6331 -5.9497 C 0 0 0 0 0 0 8.7179 -3.6384 -7.3034 C 0 0 0 0 0 0 8.6082 -2.4620 -8.0729 C 0 0 0 0 0 0 8.1055 -1.2790 -7.4932 C 0 0 0 0 0 0 7.7117 -1.2706 -6.1397 C 0 0 0 0 0 0 2.3866 -2.0058 0.9875 C 0 0 0 0 0 0 1.4534 -0.8125 0.8782 C 0 0 0 0 0 0 0.4442 -0.7883 -0.1056 C 0 0 0 0 0 0 -0.4185 0.3207 -0.2066 C 0 0 0 0 0 0 -0.2924 1.4234 0.6670 C 0 0 0 0 0 0 0.7177 1.3846 1.6520 C 0 0 0 0 0 0 1.5785 0.2760 1.7657 C 0 0 0 0 0 0 -1.1576 2.6121 0.5035 C 0 0 0 0 0 0 -1.0965 3.2541 -0.7571 C 0 0 0 0 0 0 -1.8247 4.4254 -1.0300 C 0 0 0 0 0 0 -2.6337 4.9865 -0.0309 C 0 0 0 0 0 0 -2.7133 4.3628 1.2266 C 0 0 0 0 0 0 -1.9994 3.1744 1.5154 C 0 0 0 0 0 0 -2.1899 2.5699 2.8907 C 0 0 0 0 0 0 -1.9722 1.3553 3.0871 O 0 0 0 0 0 0 8.5960 1.4959 0.3947 H 0 0 0 0 0 0 7.7662 2.6045 -0.6972 H 0 0 0 0 0 0 8.0366 3.0593 0.9827 H 0 0 0 0 0 0 5.6660 2.3681 0.6718 H 0 0 0 0 0 0 6.4878 1.2724 1.7543 H 0 0 0 0 0 0 6.8393 -0.3368 -0.1346 H 0 0 0 0 0 0 6.0227 0.7730 -1.2211 H 0 0 0 0 0 0 3.9173 0.5609 0.1216 H 0 0 0 0 0 0 4.7449 -0.4749 1.2590 H 0 0 0 0 0 0 5.4686 -3.9682 -4.1219 H 0 0 0 0 0 0 5.0535 -2.3253 -4.5876 H 0 0 0 0 0 0 8.4044 -4.5283 -5.3487 H 0 0 0 0 0 0 9.1038 -4.5438 -7.7501 H 0 0 0 0 0 0 8.9112 -2.4667 -9.1107 H 0 0 0 0 0 0 8.0227 -0.3785 -8.0853 H 0 0 0 0 0 0 7.3255 -0.3694 -5.6846 H 0 0 0 0 0 0 3.0431 -1.8823 1.8483 H 0 0 0 0 0 0 1.7827 -2.8822 1.2236 H 0 0 0 0 0 0 0.3213 -1.6218 -0.7808 H 0 0 0 0 0 0 -1.1941 0.3285 -0.9570 H 0 0 0 0 0 0 0.8069 2.2092 2.3441 H 0 0 0 0 0 0 2.3267 0.2718 2.5435 H 0 0 0 0 0 0 -0.4599 2.8426 -1.5257 H 0 0 0 0 0 0 -1.7540 4.8948 -1.9991 H 0 0 0 0 0 0 -3.1954 5.8885 -0.2203 H 0 0 0 0 0 0 -3.3432 4.7900 1.9942 H 0 0 0 0 0 0 -2.6034 3.3159 3.8088 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 11 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 7 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 14 1 0 0 0 13 47 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 53 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 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 M CHG 1 64 -1 M END > ZINC01534427 > 32.5717 > 9.34725e-05 > 1 $$$$ ZINC01534428 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5681 2.7541 0.2006 C 0 0 0 0 0 0 6.2948 1.9973 0.5955 C 0 0 0 0 0 0 5.9671 0.8585 -0.3796 C 0 0 0 0 0 0 4.6801 0.1022 0.0119 C 0 0 0 0 0 0 4.3129 -1.0797 -0.8856 C 0 0 0 0 0 0 3.3427 -1.9861 -0.5987 C 0 0 0 0 0 0 3.0977 -3.0889 -1.5610 C 0 0 0 0 0 0 2.2357 -3.9438 -1.3627 O 0 0 0 0 0 0 3.8817 -3.1442 -2.7256 N 0 0 0 0 0 0 4.7795 -2.2296 -2.9130 C 0 0 0 0 0 0 5.0476 -1.1873 -2.0505 N 0 0 0 0 0 0 5.7668 -0.5070 -2.2612 H 0 0 0 0 0 0 5.6536 -2.2266 -4.1540 C 0 0 0 0 0 0 6.6338 -1.1932 -4.0781 O 0 0 0 0 0 0 7.5028 -1.0166 -5.1319 C 0 0 0 0 0 0 7.5068 -1.8216 -6.2987 C 0 0 0 0 0 0 8.4309 -1.5731 -7.3327 C 0 0 0 0 0 0 9.3591 -0.5217 -7.2143 C 0 0 0 0 0 0 9.3620 0.2816 -6.0586 C 0 0 0 0 0 0 8.4395 0.0354 -5.0236 C 0 0 0 0 0 0 8.4609 1.0343 -3.6133 Cl 0 0 0 0 0 0 2.5062 -1.9240 0.6797 C 0 0 0 0 0 0 1.5062 -0.7816 0.7054 C 0 0 0 0 0 0 0.4740 -0.7186 -0.2524 C 0 0 0 0 0 0 -0.4538 0.3410 -0.2231 C 0 0 0 0 0 0 -0.3707 1.3554 0.7564 C 0 0 0 0 0 0 0.6653 1.2792 1.7119 C 0 0 0 0 0 0 1.5908 0.2182 1.6961 C 0 0 0 0 0 0 -1.3092 2.4987 0.7341 C 0 0 0 0 0 0 -1.3283 3.2618 -0.4585 C 0 0 0 0 0 0 -2.1326 4.4069 -0.5948 C 0 0 0 0 0 0 -2.9390 4.8183 0.4766 C 0 0 0 0 0 0 -2.9397 4.0727 1.6685 C 0 0 0 0 0 0 -2.1482 2.9081 1.8193 C 0 0 0 0 0 0 -2.2568 2.1637 3.1336 C 0 0 0 0 0 0 -1.9663 0.9504 3.2032 O 0 0 0 0 0 0 8.4338 2.0913 0.1864 H 0 0 0 0 0 0 7.4712 3.1996 -0.7901 H 0 0 0 0 0 0 7.7764 3.5582 0.9069 H 0 0 0 0 0 0 5.4577 2.6963 0.6372 H 0 0 0 0 0 0 6.4098 1.5977 1.6041 H 0 0 0 0 0 0 6.8080 0.1638 -0.4109 H 0 0 0 0 0 0 5.8602 1.2790 -1.3808 H 0 0 0 0 0 0 3.8381 0.7963 0.0175 H 0 0 0 0 0 0 4.7868 -0.2612 1.0343 H 0 0 0 0 0 0 6.1381 -3.2001 -4.2440 H 0 0 0 0 0 0 5.0153 -2.0807 -5.0269 H 0 0 0 0 0 0 6.8103 -2.6364 -6.4243 H 0 0 0 0 0 0 8.4260 -2.1916 -8.2190 H 0 0 0 0 0 0 10.0673 -0.3308 -8.0077 H 0 0 0 0 0 0 10.0713 1.0901 -5.9616 H 0 0 0 0 0 0 3.1777 -1.8431 1.5339 H 0 0 0 0 0 0 1.9575 -2.8516 0.8445 H 0 0 0 0 0 0 0.3825 -1.4858 -1.0065 H 0 0 0 0 0 0 -1.2471 0.3774 -0.9540 H 0 0 0 0 0 0 0.7240 2.0336 2.4828 H 0 0 0 0 0 0 2.3562 0.1805 2.4560 H 0 0 0 0 0 0 -0.6949 2.9667 -1.2814 H 0 0 0 0 0 0 -2.1220 4.9709 -1.5148 H 0 0 0 0 0 0 -3.5587 5.6981 0.3923 H 0 0 0 0 0 0 -3.5674 4.3844 2.4915 H 0 0 0 0 0 0 -2.6774 2.7926 4.1326 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 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 14 1 0 0 0 13 46 1 0 0 0 13 47 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 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 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC01534428 > 31.3315 > 7.51122e-05 > 1 $$$$ ZINC01534840 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.0904 6.0904 -1.8859 C 0 0 0 0 0 0 2.6028 5.9943 -1.5298 C 0 0 0 0 0 0 2.1927 4.5780 -1.0980 C 0 0 0 0 0 0 0.6941 4.4815 -0.7433 C 0 0 0 0 0 0 0.2110 3.0810 -0.3281 C 0 0 0 0 0 0 1.0775 2.1165 -0.2200 N 0 0 0 0 0 0 0.6237 0.8431 0.1352 C 0 0 0 0 0 0 1.5517 -0.2120 0.2442 C 0 0 0 0 0 0 1.1201 -1.5063 0.5929 C 0 0 0 0 0 0 -0.2458 -1.7557 0.8366 C 0 0 0 0 0 0 -1.1775 -0.7033 0.7277 C 0 0 0 0 0 0 -0.7445 0.5944 0.3785 C 0 0 0 0 0 0 -1.7127 1.7373 0.2594 C 0 0 0 0 0 0 -2.9107 1.5446 0.4851 O 0 0 0 0 0 0 -1.1862 2.9462 -0.0784 N 0 0 0 0 0 0 -2.0858 4.1187 -0.1952 C 0 0 0 0 0 0 -2.5080 4.4580 -1.6207 C 0 0 0 0 0 0 -3.0089 3.4635 -2.4860 C 0 0 0 0 0 0 -3.3785 3.7967 -3.8012 C 0 0 0 0 0 0 -3.2581 5.1254 -4.2619 C 0 0 0 0 0 0 -2.7646 6.1496 -3.3994 C 0 0 0 0 0 0 -2.4052 5.7891 -2.0800 C 0 0 0 0 0 0 -2.7467 7.3794 -4.1255 C 0 0 0 0 0 0 -3.2144 7.0906 -5.3787 C 0 0 0 0 0 0 -3.5221 5.7319 -5.4887 N 0 0 0 0 0 0 -4.0096 5.1600 -6.7295 C 0 0 0 0 0 0 -4.0941 3.9295 -6.7991 O 0 0 0 0 0 0 -4.1631 5.9955 -7.9777 C 0 0 0 0 0 0 -3.3266 5.6733 -9.0728 C 0 0 0 0 0 0 -3.3612 6.4228 -10.2628 C 0 0 0 0 0 0 -4.2448 7.5088 -10.3748 C 0 0 0 0 0 0 -5.1026 7.8237 -9.3049 C 0 0 0 0 0 0 -5.0956 7.0706 -8.1067 C 0 0 0 0 0 0 -6.0896 7.4437 -7.0328 C 0 0 0 0 0 0 -6.4217 6.6005 -6.1749 O 0 0 0 0 0 0 -0.7142 -3.1481 1.2037 C 0 0 0 0 0 0 4.7189 5.8258 -1.0351 H 0 0 0 0 0 0 4.3421 5.4220 -2.7100 H 0 0 0 0 0 0 4.3523 7.1041 -2.1903 H 0 0 0 0 0 0 2.0075 6.3017 -2.3912 H 0 0 0 0 0 0 2.3774 6.7032 -0.7320 H 0 0 0 0 0 0 2.7947 4.2726 -0.2406 H 0 0 0 0 0 0 2.4220 3.8771 -1.9028 H 0 0 0 0 0 0 0.1299 4.8075 -1.6155 H 0 0 0 0 0 0 0.4942 5.1839 0.0648 H 0 0 0 0 0 0 2.5997 -0.0298 0.0553 H 0 0 0 0 0 0 1.8428 -2.3054 0.6679 H 0 0 0 0 0 0 -2.2279 -0.8861 0.9080 H 0 0 0 0 0 0 -3.0091 3.9629 0.3660 H 0 0 0 0 0 0 -1.6574 4.9917 0.2944 H 0 0 0 0 0 0 -3.1281 2.4433 -2.1497 H 0 0 0 0 0 0 -3.7732 3.0403 -4.4636 H 0 0 0 0 0 0 -2.0417 6.5652 -1.4253 H 0 0 0 0 0 0 -2.4432 8.3446 -3.7506 H 0 0 0 0 0 0 -3.3715 7.7701 -6.2051 H 0 0 0 0 0 0 -2.6405 4.8428 -8.9875 H 0 0 0 0 0 0 -2.7100 6.1662 -11.0848 H 0 0 0 0 0 0 -4.2803 8.0943 -11.2810 H 0 0 0 0 0 0 -5.7986 8.6459 -9.3992 H 0 0 0 0 0 0 -0.9898 -3.6997 0.3046 H 0 0 0 0 0 0 0.0704 -3.7008 1.7210 H 0 0 0 0 0 0 -1.5840 -3.1040 1.8597 H 0 0 0 0 0 0 -6.5463 8.6072 -7.0371 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 48 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 49 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 51 1 0 0 0 19 20 1 0 0 0 19 52 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 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 26 27 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC01534840 > 14.5034 > 8.62138e-05 > 1 $$$$ ZINC01535374 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.3378 4.6549 6.6666 C 0 0 0 0 0 0 0.1261 4.3250 6.3552 C 0 0 0 0 0 0 1.0358 5.5607 6.4319 C 0 0 0 0 0 0 2.5089 5.2278 6.1154 C 0 0 0 0 0 0 3.4688 6.4296 6.1485 C 0 0 0 0 0 0 3.0183 7.5917 6.5187 N 0 0 0 0 0 0 3.8894 8.6883 6.5278 C 0 0 0 0 0 0 3.4115 9.9614 6.9209 C 0 0 0 0 0 0 4.2846 11.0695 6.9269 C 0 0 0 0 0 0 5.6296 10.9174 6.5425 C 0 0 0 0 0 0 6.1085 9.6539 6.1503 C 0 0 0 0 0 0 5.2413 8.5402 6.1425 C 0 0 0 0 0 0 5.7281 7.1790 5.7311 C 0 0 0 0 0 0 6.9080 7.0295 5.4011 O 0 0 0 0 0 0 4.8169 6.1699 5.7689 N 0 0 0 0 0 0 5.2386 4.8010 5.3884 C 0 0 0 0 0 0 4.9098 4.4105 3.9523 C 0 0 0 0 0 0 5.2262 5.2581 2.8697 C 0 0 0 0 0 0 4.8995 4.8773 1.5537 C 0 0 0 0 0 0 4.2505 3.6549 1.2896 C 0 0 0 0 0 0 3.9496 2.8011 2.3788 C 0 0 0 0 0 0 4.2840 3.1733 3.6942 C 0 0 0 0 0 0 3.9534 3.3849 -0.0306 O 0 0 0 0 0 0 3.1017 2.2766 -0.3560 C 0 0 1 0 0 0 2.2571 2.2620 0.3346 H 0 0 0 0 0 0 2.5243 2.4225 -1.7625 C 0 0 0 0 0 0 3.2768 3.0373 -2.7871 C 0 0 0 0 0 0 2.7380 3.1808 -4.0809 C 0 0 0 0 0 0 1.4414 2.7063 -4.3602 C 0 0 0 0 0 0 0.6885 2.0816 -3.3465 C 0 0 0 0 0 0 1.2297 1.9389 -2.0533 C 0 0 0 0 0 0 3.8374 0.9171 -0.2894 C 0 0 0 0 0 0 4.9698 0.8217 -0.8158 O 0 0 0 0 0 0 1.9623 10.1483 7.3334 C 0 0 0 0 0 0 -1.9589 3.7610 6.6019 H 0 0 0 0 0 0 -1.4467 5.0636 7.6715 H 0 0 0 0 0 0 -1.7355 5.3854 5.9613 H 0 0 0 0 0 0 0.1899 3.8837 5.3590 H 0 0 0 0 0 0 0.4790 3.5625 7.0509 H 0 0 0 0 0 0 0.9631 6.0019 7.4273 H 0 0 0 0 0 0 0.6746 6.3156 5.7311 H 0 0 0 0 0 0 2.5368 4.7755 5.1253 H 0 0 0 0 0 0 2.8460 4.4801 6.8324 H 0 0 0 0 0 0 3.9259 12.0441 7.2238 H 0 0 0 0 0 0 6.2942 11.7690 6.5460 H 0 0 0 0 0 0 7.1416 9.5381 5.8534 H 0 0 0 0 0 0 4.8449 4.0599 6.0821 H 0 0 0 0 0 0 6.3175 4.6776 5.4980 H 0 0 0 0 0 0 5.7308 6.1986 3.0315 H 0 0 0 0 0 0 5.1473 5.5265 0.7275 H 0 0 0 0 0 0 3.4774 1.8412 2.2261 H 0 0 0 0 0 0 4.0491 2.4931 4.4991 H 0 0 0 0 0 0 4.2795 3.3778 -2.5697 H 0 0 0 0 0 0 3.3283 3.6441 -4.8568 H 0 0 0 0 0 0 1.0315 2.8083 -5.3536 H 0 0 0 0 0 0 -0.2988 1.7007 -3.5592 H 0 0 0 0 0 0 0.6636 1.4430 -1.2780 H 0 0 0 0 0 0 1.7301 9.5157 8.1903 H 0 0 0 0 0 0 1.7509 11.1821 7.6057 H 0 0 0 0 0 0 1.2998 9.8704 6.5132 H 0 0 0 0 0 0 3.2523 -0.0042 0.3273 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 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 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 47 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 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 32 33 2 0 0 0 32 61 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC01535374 > 24_S_23_32_26_25 > 46.2212 > 7.64797e-05 > 1 > 24_S_23_32_26_25 $$$$ ZINC01537062 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.1276 7.3952 4.3030 C 0 0 0 0 0 0 0.8728 6.7597 4.3798 C 0 0 0 0 0 0 0.7026 5.4677 3.8453 C 0 0 0 0 0 0 1.7887 4.8075 3.2342 C 0 0 0 0 0 0 3.0436 5.4468 3.1557 C 0 0 0 0 0 0 3.2126 6.7387 3.6900 C 0 0 0 0 0 0 1.6104 3.4215 2.6489 C 0 0 0 0 0 0 1.2857 3.4767 1.1460 C 0 0 0 0 0 0 1.2442 2.1252 0.5454 N 0 0 0 0 0 0 2.4381 1.5498 0.0153 C 0 0 0 0 0 0 2.4466 0.2887 -0.5002 C 0 0 0 0 0 0 1.1905 -0.4851 -0.5600 C 0 0 0 0 0 0 1.1335 -1.7794 -1.1319 C 0 0 0 0 0 0 -0.0798 -2.4909 -1.1793 C 0 0 0 0 0 0 -1.2517 -1.9175 -0.6555 C 0 0 0 0 0 0 -1.2054 -0.6315 -0.0862 C 0 0 0 0 0 0 0.0111 0.0886 -0.0373 C 0 0 0 0 0 0 0.0557 1.4605 0.5756 C 0 0 0 0 0 0 -0.9692 1.9297 1.0810 O 0 0 0 0 0 0 3.6602 -0.3225 -1.0278 C 0 0 0 0 0 0 4.3394 0.1412 -2.0935 C 0 0 0 0 0 0 5.6076 -0.4617 -2.6764 C 0 0 2 0 0 0 6.3998 0.2849 -2.6053 H 0 0 0 0 0 0 5.4121 -0.8614 -4.1514 C 0 0 0 0 0 0 6.7142 -1.2494 -4.8850 C 0 0 2 0 0 0 7.4518 -0.4555 -4.7551 H 0 0 0 0 0 0 6.4947 -1.4390 -6.4063 C 0 0 0 0 0 0 7.7678 -1.7948 -7.1832 C 0 0 0 0 0 0 8.6355 -2.4724 -6.5847 O 0 0 0 0 0 0 7.2531 -2.4251 -4.3024 O 0 0 0 0 0 0 6.0095 -1.6092 -1.9581 O 0 0 0 0 0 0 3.7028 2.3145 0.1132 C 0 0 0 0 0 0 3.9929 3.3317 -0.8220 C 0 0 0 0 0 0 5.1861 4.0716 -0.7073 C 0 0 0 0 0 0 6.0897 3.7958 0.3365 C 0 0 0 0 0 0 5.8057 2.7753 1.2637 C 0 0 0 0 0 0 4.6135 2.0334 1.1535 C 0 0 0 0 0 0 7.2290 4.5168 0.4525 F 0 0 0 0 0 0 2.2577 8.3865 4.7119 H 0 0 0 0 0 0 0.0395 7.2637 4.8472 H 0 0 0 0 0 0 -0.2637 4.9870 3.9029 H 0 0 0 0 0 0 3.8789 4.9499 2.6820 H 0 0 0 0 0 0 4.1751 7.2256 3.6273 H 0 0 0 0 0 0 0.8175 2.9004 3.1875 H 0 0 0 0 0 0 2.5215 2.8502 2.8257 H 0 0 0 0 0 0 1.9961 4.1224 0.6364 H 0 0 0 0 0 0 0.3374 3.9987 1.0041 H 0 0 0 0 0 0 2.0180 -2.2423 -1.5467 H 0 0 0 0 0 0 -0.1077 -3.4767 -1.6208 H 0 0 0 0 0 0 -2.1842 -2.4619 -0.6914 H 0 0 0 0 0 0 -2.1102 -0.1962 0.3145 H 0 0 0 0 0 0 4.0366 -1.2019 -0.5249 H 0 0 0 0 0 0 3.9735 1.0205 -2.6024 H 0 0 0 0 0 0 4.6843 -1.6707 -4.2298 H 0 0 0 0 0 0 4.9724 -0.0152 -4.6807 H 0 0 0 0 0 0 5.7672 -2.2290 -6.5894 H 0 0 0 0 0 0 6.0831 -0.5278 -6.8400 H 0 0 0 0 0 0 7.9225 -2.6978 -4.9506 H 0 0 0 0 0 0 6.5441 -2.1149 -2.5786 H 0 0 0 0 0 0 3.3021 3.5453 -1.6246 H 0 0 0 0 0 0 5.4135 4.8514 -1.4187 H 0 0 0 0 0 0 6.5075 2.5615 2.0558 H 0 0 0 0 0 0 4.4023 1.2458 1.8621 H 0 0 0 0 0 0 7.8419 -1.3880 -8.3610 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 18 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 20 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 2 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 1 0 0 0 22 24 1 0 0 0 22 31 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 25 30 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 64 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC01537062 > 22_S_31_21_24_23 > 25_R_30_27_24_26 > 23.9733 > 7.00118e-05 > 1 > 22_S_31_21_24_23 > 25_R_30_27_24_26 $$$$ ZINC01537069 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.0789 -2.4848 -1.1830 C 0 0 0 0 0 0 -1.2499 -1.9111 -0.6577 C 0 0 0 0 0 0 -1.2022 -0.6256 -0.0872 C 0 0 0 0 0 0 0.0149 0.0935 -0.0387 C 0 0 0 0 0 0 1.1934 -0.4805 -0.5630 C 0 0 0 0 0 0 1.1351 -1.7742 -1.1361 C 0 0 0 0 0 0 2.4501 0.2925 -0.5037 C 0 0 0 0 0 0 2.4428 1.5535 0.0120 C 0 0 0 0 0 0 1.2498 2.1292 0.5434 N 0 0 0 0 0 0 0.0612 1.4645 0.5758 C 0 0 0 0 0 0 -0.9617 1.9338 1.0850 O 0 0 0 0 0 0 1.2923 3.4802 1.1450 C 0 0 0 0 0 0 1.6181 3.4230 2.6476 C 0 0 0 0 0 0 1.7861 4.8084 3.2381 C 0 0 0 0 0 0 3.0372 5.4568 3.1656 C 0 0 0 0 0 0 3.1950 6.7479 3.7066 C 0 0 0 0 0 0 2.1046 7.3938 4.3193 C 0 0 0 0 0 0 0.8547 6.7498 4.3898 C 0 0 0 0 0 0 0.6936 5.4587 3.8493 C 0 0 0 0 0 0 2.2567 8.6343 4.8393 F 0 0 0 0 0 0 3.7080 2.3173 0.1095 C 0 0 0 0 0 0 3.9976 3.3357 -0.8245 C 0 0 0 0 0 0 5.1911 4.0751 -0.7099 C 0 0 0 0 0 0 6.0956 3.7974 0.3327 C 0 0 0 0 0 0 5.8123 2.7755 1.2585 C 0 0 0 0 0 0 4.6197 2.0342 1.1483 C 0 0 0 0 0 0 7.2348 4.5183 0.4492 F 0 0 0 0 0 0 3.6631 -0.3193 -1.0318 C 0 0 0 0 0 0 4.3418 0.1437 -2.0981 C 0 0 0 0 0 0 5.6098 -0.4598 -2.6808 C 0 0 2 0 0 0 6.4010 0.2884 -2.6150 H 0 0 0 0 0 0 5.4115 -0.8670 -4.1533 C 0 0 0 0 0 0 6.7125 -1.2569 -4.8877 C 0 0 2 0 0 0 7.4492 -0.4612 -4.7638 H 0 0 0 0 0 0 6.4898 -1.4549 -6.4075 C 0 0 0 0 0 0 7.7618 -1.8125 -7.1853 C 0 0 0 0 0 0 8.6317 -2.4859 -6.5852 O 0 0 0 0 0 0 7.2545 -2.4286 -4.3001 O 0 0 0 0 0 0 6.0151 -1.6030 -1.9576 O 0 0 0 0 0 0 -0.1078 -3.4702 -1.6254 H 0 0 0 0 0 0 -2.1828 -2.4548 -0.6934 H 0 0 0 0 0 0 -2.1064 -0.1901 0.3147 H 0 0 0 0 0 0 2.0188 -2.2374 -1.5521 H 0 0 0 0 0 0 2.0022 4.1262 0.6350 H 0 0 0 0 0 0 0.3437 4.0019 1.0038 H 0 0 0 0 0 0 0.8292 2.8940 3.1846 H 0 0 0 0 0 0 2.5331 2.8571 2.8220 H 0 0 0 0 0 0 3.8779 4.9687 2.6924 H 0 0 0 0 0 0 4.1513 7.2465 3.6521 H 0 0 0 0 0 0 0.0211 7.2509 4.8585 H 0 0 0 0 0 0 -0.2700 4.9723 3.9031 H 0 0 0 0 0 0 3.3066 3.5503 -1.6267 H 0 0 0 0 0 0 5.4185 4.8556 -1.4206 H 0 0 0 0 0 0 6.5154 2.5596 2.0490 H 0 0 0 0 0 0 4.4096 1.2447 1.8553 H 0 0 0 0 0 0 4.0395 -1.1986 -0.5287 H 0 0 0 0 0 0 3.9760 1.0226 -2.6076 H 0 0 0 0 0 0 4.6848 -1.6777 -4.2261 H 0 0 0 0 0 0 4.9695 -0.0241 -4.6859 H 0 0 0 0 0 0 5.7634 -2.2472 -6.5848 H 0 0 0 0 0 0 6.0757 -0.5467 -6.8451 H 0 0 0 0 0 0 7.9228 -2.7039 -4.9484 H 0 0 0 0 0 0 6.5492 -2.1110 -2.5768 H 0 0 0 0 0 0 7.8330 -1.4111 -8.3651 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 21 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 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 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 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 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 31 1 0 0 0 30 32 1 0 0 0 30 39 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 38 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC01537069 > 30_S_39_29_32_31 > 33_R_38_35_32_34 > 21.6524 > 5.98724e-05 > 1 > 30_S_39_29_32_31 > 33_R_38_35_32_34 $$$$ ZINC01537861 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.0434 5.5190 2.4299 C 0 0 0 0 0 0 2.6902 4.9347 1.0574 C 0 0 0 0 0 0 2.1483 3.5003 1.1498 C 0 0 0 0 0 0 1.7864 2.9133 -0.2221 C 0 0 0 0 0 0 1.2253 1.5245 -0.1025 C 0 0 0 0 0 0 -0.1394 1.1256 0.0348 C 0 0 0 0 0 0 -0.0395 -0.2478 0.1118 C 0 0 0 0 0 0 1.3044 -0.5927 0.0382 N 0 0 0 0 0 0 2.0799 0.5128 -0.0740 N 0 0 0 0 0 0 1.9649 -1.8904 0.0555 C 0 0 0 0 0 0 2.1678 -2.4404 -1.3487 C 0 0 0 0 0 0 1.2403 -3.3522 -1.8931 C 0 0 0 0 0 0 1.4261 -3.8615 -3.1930 C 0 0 0 0 0 0 2.5413 -3.4605 -3.9547 C 0 0 0 0 0 0 3.4673 -2.5449 -3.4168 C 0 0 0 0 0 0 3.2797 -2.0355 -2.1167 C 0 0 0 0 0 0 -1.1831 -1.2065 0.2789 C 0 0 0 0 0 0 -2.3629 -0.7935 0.2329 O 0 0 0 0 0 0 -1.3378 2.0559 0.1007 C 0 0 0 0 0 0 -1.6707 2.6658 -1.2528 C 0 0 0 0 0 0 -1.4384 4.0321 -1.5136 C 0 0 0 0 0 0 -1.7159 4.5738 -2.7846 C 0 0 0 0 0 0 -2.2589 3.7767 -3.8187 C 0 0 0 0 0 0 -2.5327 2.4182 -3.5220 C 0 0 0 0 0 0 -2.2351 1.8643 -2.2610 C 0 0 0 0 0 0 -2.4822 4.3030 -5.1908 C 0 0 0 0 0 0 -2.1207 3.4630 -6.2747 C 0 0 0 0 0 0 -2.2769 3.8637 -7.6136 C 0 0 0 0 0 0 -2.7994 5.1333 -7.9004 C 0 0 0 0 0 0 -3.1546 5.9857 -6.8412 C 0 0 0 0 0 0 -3.0058 5.5986 -5.4903 C 0 0 0 0 0 0 -3.4183 6.5972 -4.4839 C 0 0 0 0 0 0 -3.5087 8.4058 -3.4357 N 0 0 0 0 0 0 -4.5970 7.6762 -3.1363 N 0 0 0 0 0 0 -4.5761 6.5188 -3.8171 N 0 0 0 0 0 0 3.4222 6.5365 2.3331 H 0 0 0 0 0 0 2.1676 5.5506 3.0789 H 0 0 0 0 0 0 3.8085 4.9221 2.9269 H 0 0 0 0 0 0 3.5733 4.9508 0.4176 H 0 0 0 0 0 0 1.9485 5.5726 0.5738 H 0 0 0 0 0 0 1.2619 3.4837 1.7853 H 0 0 0 0 0 0 2.8832 2.8530 1.6300 H 0 0 0 0 0 0 2.6710 2.8964 -0.8592 H 0 0 0 0 0 0 1.0766 3.5609 -0.7302 H 0 0 0 0 0 0 2.9354 -1.7767 0.5381 H 0 0 0 0 0 0 1.4149 -2.5929 0.6780 H 0 0 0 0 0 0 0.3727 -3.6429 -1.3143 H 0 0 0 0 0 0 0.7007 -4.5477 -3.6034 H 0 0 0 0 0 0 2.6761 -3.8428 -4.9550 H 0 0 0 0 0 0 4.3134 -2.2207 -4.0032 H 0 0 0 0 0 0 3.9741 -1.3156 -1.7082 H 0 0 0 0 0 0 -2.2339 1.5743 0.4863 H 0 0 0 0 0 0 -1.1448 2.8634 0.8060 H 0 0 0 0 0 0 -1.0347 4.6750 -0.7466 H 0 0 0 0 0 0 -1.5051 5.6187 -2.9614 H 0 0 0 0 0 0 -2.9683 1.7772 -4.2724 H 0 0 0 0 0 0 -2.4363 0.8202 -2.0572 H 0 0 0 0 0 0 -1.6993 2.4893 -6.0744 H 0 0 0 0 0 0 -1.9909 3.1979 -8.4137 H 0 0 0 0 0 0 -2.9251 5.4591 -8.9215 H 0 0 0 0 0 0 -3.5538 6.9690 -7.0435 H 0 0 0 0 0 0 -0.9518 -2.4207 0.4837 O 0 5 0 0 0 0 -2.7467 7.7467 -4.3215 N 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 52 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 56 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 35 2 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC01537861 > 77.5376 > 7.489e-05 > 1 $$$$ ZINC01538151 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 7.3653 1.5403 9.4009 C 0 0 0 0 0 0 8.3788 1.4106 8.4074 O 0 0 0 0 0 0 9.1064 2.5929 8.0542 C 0 0 0 0 0 0 9.9689 3.0200 9.2844 C 0 0 0 0 0 0 11.3198 3.7013 8.9390 C 0 0 2 0 0 0 11.8857 3.8818 9.8535 H 0 0 0 0 0 0 11.2718 4.9602 8.0662 C 0 0 0 0 0 0 11.2071 4.4164 6.6412 C 0 0 0 0 0 0 11.3875 2.9052 6.8295 C 0 0 2 0 0 0 12.0223 2.4804 6.0511 H 0 0 0 0 0 0 10.0773 2.0975 6.9417 C 0 0 0 0 0 0 12.0332 2.8188 8.0909 O 0 0 0 0 0 0 8.1177 3.6547 7.5204 C 0 0 0 0 0 0 7.9099 4.9065 8.1501 C 0 0 0 0 0 0 6.9835 5.8312 7.6311 C 0 0 0 0 0 0 6.2363 5.5147 6.4832 C 0 0 0 0 0 0 6.4083 4.2661 5.8543 C 0 0 0 0 0 0 7.3332 3.3437 6.3846 C 0 0 0 0 0 0 5.5790 3.8919 4.6386 C 0 0 0 0 0 0 5.1278 5.0349 3.9245 O 0 0 0 0 0 0 4.3359 4.8427 2.8130 C 0 0 0 0 0 0 3.9602 3.5750 2.3087 C 0 0 0 0 0 0 3.1461 3.4752 1.1641 C 0 0 0 0 0 0 2.6880 4.6330 0.4886 C 0 0 0 0 0 0 3.0536 5.8967 1.0070 C 0 0 0 0 0 0 3.8726 5.9947 2.1504 C 0 0 0 0 0 0 2.5854 7.0690 0.3928 C 0 0 0 0 0 0 1.7428 7.0219 -0.7364 C 0 0 0 0 0 0 1.4075 5.7526 -1.3009 C 0 0 0 0 0 0 1.8739 4.5582 -0.6759 C 0 0 0 0 0 0 1.5023 3.2466 -1.2247 C 0 0 0 0 0 0 2.4682 2.3990 -1.8507 C 0 0 0 0 0 0 1.9389 1.2181 -2.3035 C 0 0 0 0 0 0 0.2288 1.1205 -1.9908 S 0 0 0 0 0 0 0.2490 2.6905 -1.2385 C 0 0 0 0 0 0 0.5833 5.6706 -2.5901 C 0 0 0 0 0 0 -0.7635 6.0211 -2.3826 O 0 0 0 0 0 0 1.2352 8.3402 -1.2749 C 0 0 0 0 0 0 0.1313 8.3887 -1.8652 O 0 0 0 0 0 0 7.7635 1.8939 10.3515 H 0 0 0 0 0 0 6.5634 2.2094 9.0880 H 0 0 0 0 0 0 6.9177 0.5629 9.5797 H 0 0 0 0 0 0 9.4062 3.5886 10.0215 H 0 0 0 0 0 0 10.2464 2.1060 9.8111 H 0 0 0 0 0 0 10.4677 5.6479 8.3142 H 0 0 0 0 0 0 12.2038 5.5130 8.1904 H 0 0 0 0 0 0 12.0239 4.8292 6.0483 H 0 0 0 0 0 0 10.2762 4.6631 6.1300 H 0 0 0 0 0 0 10.3782 1.0768 7.1822 H 0 0 0 0 0 0 9.5960 2.0224 5.9687 H 0 0 0 0 0 0 8.4438 5.1883 9.0417 H 0 0 0 0 0 0 6.8398 6.7855 8.1167 H 0 0 0 0 0 0 5.5234 6.2267 6.0908 H 0 0 0 0 0 0 7.4302 2.3749 5.9178 H 0 0 0 0 0 0 4.7273 3.3029 4.9822 H 0 0 0 0 0 0 6.1841 3.2644 3.9821 H 0 0 0 0 0 0 4.2794 2.6594 2.7803 H 0 0 0 0 0 0 2.8737 2.4898 0.8191 H 0 0 0 0 0 0 4.1440 6.9686 2.5305 H 0 0 0 0 0 0 2.8467 8.0362 0.7995 H 0 0 0 0 0 0 3.5048 2.6913 -1.9407 H 0 0 0 0 0 0 2.4429 0.4096 -2.8108 H 0 0 0 0 0 0 -0.6625 3.1442 -0.8715 H 0 0 0 0 0 0 1.0087 6.3592 -3.3214 H 0 0 0 0 0 0 0.6260 4.6969 -3.0732 H 0 0 0 0 0 0 -0.6889 6.9660 -2.1568 H 0 0 0 0 0 0 1.9213 9.3658 -1.0754 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 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 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 30 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 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 2 0 0 0 28 38 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 31 35 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC01538151 > 5_S_12_4_7_6 > 9_R_12_11_8_10 > 32.4243 > 0.000107175 > 1 > 5_S_12_4_7_6 > 9_R_12_11_8_10 $$$$ ZINC01538644 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 13.6980 -4.6757 1.4019 C 0 0 0 0 0 0 13.0656 -4.6392 0.0064 C 0 0 0 0 0 0 11.6367 -4.0750 0.0242 C 0 0 0 0 0 0 11.0013 -4.0346 -1.3814 C 0 0 0 0 0 0 9.5716 -3.4664 -1.4342 C 0 0 0 0 0 0 8.9997 -3.0809 -0.3310 N 0 0 0 0 0 0 7.7021 -2.5649 -0.3924 C 0 0 0 0 0 0 7.0844 -2.1118 0.7905 C 0 0 0 0 0 0 5.7811 -1.5790 0.7526 C 0 0 0 0 0 0 5.0798 -1.4991 -0.4688 C 0 0 0 0 0 0 5.6982 -1.9479 -1.6538 C 0 0 0 0 0 0 7.0042 -2.4829 -1.6166 C 0 0 0 0 0 0 7.6832 -2.9731 -2.8635 C 0 0 0 0 0 0 7.0684 -2.9611 -3.9325 O 0 0 0 0 0 0 8.9589 -3.4247 -2.7211 N 0 0 0 0 0 0 9.7121 -3.8516 -3.9246 C 0 0 0 0 0 0 10.7595 -2.8561 -4.4100 C 0 0 0 0 0 0 10.5152 -1.4666 -4.3951 C 0 0 0 0 0 0 11.5094 -0.5669 -4.8244 C 0 0 0 0 0 0 12.7616 -1.0283 -5.2871 C 0 0 0 0 0 0 12.9869 -2.4224 -5.3179 C 0 0 0 0 0 0 11.9985 -3.3286 -4.8884 C 0 0 0 0 0 0 13.8272 -0.0897 -5.7028 C 0 0 0 0 0 0 15.1164 -0.2572 -5.1423 C 0 0 0 0 0 0 16.1778 0.6075 -5.4672 C 0 0 0 0 0 0 15.9621 1.6653 -6.3650 C 0 0 0 0 0 0 14.6870 1.8430 -6.9311 C 0 0 0 0 0 0 13.6136 0.9795 -6.6201 C 0 0 0 0 0 0 12.3204 1.2393 -7.2810 C 0 0 0 0 0 0 10.5770 2.2202 -7.8826 N 0 0 0 0 0 0 10.6749 1.0596 -8.5541 N 0 0 0 0 0 0 11.7966 0.4150 -8.1961 N 0 0 0 0 0 0 3.6875 -0.8972 -0.5240 C 0 0 0 0 0 0 2.9739 -1.0782 0.6938 O 0 0 0 0 0 0 1.6971 -0.5688 0.7846 C 0 0 0 0 0 0 1.0149 -0.7767 2.0003 C 0 0 0 0 0 0 -0.2942 -0.2917 2.1863 C 0 0 0 0 0 0 -0.9373 0.4109 1.1504 C 0 0 0 0 0 0 -0.2679 0.6258 -0.0689 C 0 0 0 0 0 0 1.0417 0.1401 -0.2538 C 0 0 0 0 0 0 13.7563 -3.6762 1.8341 H 0 0 0 0 0 0 13.1197 -5.3018 2.0820 H 0 0 0 0 0 0 14.7106 -5.0777 1.3597 H 0 0 0 0 0 0 13.0593 -5.6464 -0.4123 H 0 0 0 0 0 0 13.6894 -4.0352 -0.6545 H 0 0 0 0 0 0 11.6541 -3.0678 0.4448 H 0 0 0 0 0 0 11.0175 -4.6778 0.6907 H 0 0 0 0 0 0 11.0002 -5.0492 -1.7774 H 0 0 0 0 0 0 11.6480 -3.4307 -2.0162 H 0 0 0 0 0 0 7.6130 -2.1657 1.7311 H 0 0 0 0 0 0 5.3202 -1.2269 1.6640 H 0 0 0 0 0 0 5.1746 -1.8790 -2.5973 H 0 0 0 0 0 0 10.1633 -4.8299 -3.7681 H 0 0 0 0 0 0 9.0505 -4.0231 -4.7754 H 0 0 0 0 0 0 9.5637 -1.0696 -4.0742 H 0 0 0 0 0 0 11.2992 0.4943 -4.8222 H 0 0 0 0 0 0 13.9280 -2.7992 -5.6892 H 0 0 0 0 0 0 12.2013 -4.3880 -4.9317 H 0 0 0 0 0 0 15.2881 -1.0579 -4.4393 H 0 0 0 0 0 0 17.1513 0.4620 -5.0238 H 0 0 0 0 0 0 16.7643 2.3402 -6.6225 H 0 0 0 0 0 0 14.5041 2.6507 -7.6251 H 0 0 0 0 0 0 3.1375 -1.3601 -1.3451 H 0 0 0 0 0 0 3.7936 0.1662 -0.7440 H 0 0 0 0 0 0 1.5058 -1.3155 2.7973 H 0 0 0 0 0 0 -0.8026 -0.4597 3.1243 H 0 0 0 0 0 0 -1.9414 0.7844 1.2903 H 0 0 0 0 0 0 -0.7580 1.1653 -0.8663 H 0 0 0 0 0 0 1.5214 0.3259 -1.2025 H 0 0 0 0 0 0 11.6320 2.3682 -7.0671 N 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 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 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 52 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 53 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 70 1 0 0 0 30 31 2 0 0 0 30 70 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC01538644 > 41.1531 > 9.09227e-05 > 1 $$$$ ZINC01538645 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 2.5019 0.8161 -0.8663 C 0 0 0 0 0 0 1.3757 1.0960 0.1349 C 0 0 0 0 0 0 1.0837 2.5967 0.2864 C 0 0 0 0 0 0 -0.0486 2.8765 1.2965 C 0 0 0 0 0 0 -0.3734 4.3637 1.5162 C 0 0 0 0 0 0 0.2336 5.2602 0.7943 N 0 0 0 0 0 0 -0.0554 6.6097 1.0147 C 0 0 0 0 0 0 0.6032 7.5903 0.2461 C 0 0 0 0 0 0 0.3339 8.9572 0.4545 C 0 0 0 0 0 0 -0.6012 9.3574 1.4330 C 0 0 0 0 0 0 -1.2575 8.3769 2.2049 C 0 0 0 0 0 0 -0.9882 7.0069 1.9963 C 0 0 0 0 0 0 -1.6786 5.9432 2.8011 C 0 0 0 0 0 0 -2.5069 6.2732 3.6543 O 0 0 0 0 0 0 -1.3470 4.6546 2.5163 N 0 0 0 0 0 0 -1.9891 3.5593 3.2811 C 0 0 0 0 0 0 -1.1832 3.0657 4.4766 C 0 0 0 0 0 0 -0.8877 1.6930 4.6000 C 0 0 0 0 0 0 -0.1425 1.2205 5.6954 C 0 0 0 0 0 0 0.3011 2.0964 6.7107 C 0 0 0 0 0 0 -0.0145 3.4686 6.5850 C 0 0 0 0 0 0 -0.7452 3.9523 5.4821 C 0 0 0 0 0 0 1.0917 1.6089 7.8647 C 0 0 0 0 0 0 2.2611 2.3246 8.2194 C 0 0 0 0 0 0 3.0786 1.9172 9.2895 C 0 0 0 0 0 0 2.7374 0.7729 10.0277 C 0 0 0 0 0 0 1.5796 0.0509 9.6881 C 0 0 0 0 0 0 0.7450 0.4505 8.6212 C 0 0 0 0 0 0 -0.4517 -0.3727 8.3570 C 0 0 0 0 0 0 -1.6435 -2.0168 7.8639 N 0 0 0 0 0 0 -2.4407 -0.9972 8.2273 N 0 0 0 0 0 0 -1.6981 0.0696 8.5627 N 0 0 0 0 0 0 -0.8929 10.8259 1.6871 C 0 0 0 0 0 0 -0.4185 11.6686 0.6443 O 0 0 0 0 0 0 -0.6080 13.0298 0.7596 C 0 0 0 0 0 0 -1.2669 13.6502 1.8522 C 0 0 0 0 0 0 -1.4197 15.0503 1.8941 C 0 0 0 0 0 0 -0.9182 15.8476 0.8486 C 0 0 0 0 0 0 -0.2632 15.2407 -0.2392 C 0 0 0 0 0 0 -0.1095 13.8420 -0.2829 C 0 0 0 0 0 0 0.5251 13.2787 -1.3388 F 0 0 0 0 0 0 2.6879 -0.2549 -0.9512 H 0 0 0 0 0 0 2.2505 1.1897 -1.8593 H 0 0 0 0 0 0 3.4332 1.2900 -0.5544 H 0 0 0 0 0 0 1.6453 0.6746 1.1049 H 0 0 0 0 0 0 0.4725 0.5744 -0.1847 H 0 0 0 0 0 0 1.9929 3.1083 0.6071 H 0 0 0 0 0 0 0.8204 3.0135 -0.6872 H 0 0 0 0 0 0 -0.9441 2.3628 0.9482 H 0 0 0 0 0 0 0.2425 2.4314 2.2462 H 0 0 0 0 0 0 1.3213 7.2956 -0.5055 H 0 0 0 0 0 0 0.8502 9.6967 -0.1406 H 0 0 0 0 0 0 -1.9704 8.6736 2.9614 H 0 0 0 0 0 0 -2.9563 3.8763 3.6756 H 0 0 0 0 0 0 -2.2625 2.7242 2.6384 H 0 0 0 0 0 0 -1.2329 0.9814 3.8648 H 0 0 0 0 0 0 0.0634 0.1615 5.7730 H 0 0 0 0 0 0 0.2926 4.1581 7.3568 H 0 0 0 0 0 0 -0.9850 5.0036 5.4336 H 0 0 0 0 0 0 2.5423 3.1971 7.6496 H 0 0 0 0 0 0 3.9667 2.4786 9.5379 H 0 0 0 0 0 0 3.3555 0.4444 10.8496 H 0 0 0 0 0 0 1.3029 -0.8322 10.2459 H 0 0 0 0 0 0 -1.9722 10.9453 1.7956 H 0 0 0 0 0 0 -0.4237 11.1001 2.6332 H 0 0 0 0 0 0 -1.6654 13.0739 2.6728 H 0 0 0 0 0 0 -1.9234 15.5119 2.7315 H 0 0 0 0 0 0 -1.0349 16.9213 0.8799 H 0 0 0 0 0 0 0.1255 15.8430 -1.0464 H 0 0 0 0 0 0 -0.3572 -1.6462 7.9520 N 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 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 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 53 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 54 1 0 0 0 16 55 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 58 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 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 70 1 0 0 0 30 31 2 0 0 0 30 70 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 M CHG 1 70 -1 M END > ZINC01538645 > 43.6595 > 7.27409e-05 > 1 $$$$ ZINC01538659 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 2.3884 0.8374 -0.9169 C 0 0 0 0 0 0 1.2862 1.1328 0.1062 C 0 0 0 0 0 0 1.0178 2.6374 0.2628 C 0 0 0 0 0 0 -0.0904 2.9328 1.2951 C 0 0 0 0 0 0 -0.3910 4.4242 1.5204 C 0 0 0 0 0 0 0.2179 5.3121 0.7896 N 0 0 0 0 0 0 -0.0498 6.6653 1.0136 C 0 0 0 0 0 0 0.6115 7.6360 0.2350 C 0 0 0 0 0 0 0.3626 9.0063 0.4453 C 0 0 0 0 0 0 -0.5555 9.4200 1.4338 C 0 0 0 0 0 0 -1.2123 8.4495 2.2181 C 0 0 0 0 0 0 -0.9633 7.0757 2.0080 C 0 0 0 0 0 0 -1.6550 6.0215 2.8245 C 0 0 0 0 0 0 -2.4655 6.3622 3.6904 O 0 0 0 0 0 0 -1.3454 4.7284 2.5350 N 0 0 0 0 0 0 -1.9904 3.6419 3.3102 C 0 0 0 0 0 0 -1.1731 3.1383 4.4935 C 0 0 0 0 0 0 -0.8783 1.7644 4.6046 C 0 0 0 0 0 0 -0.1212 1.2835 5.6881 C 0 0 0 0 0 0 0.3344 2.1516 6.7048 C 0 0 0 0 0 0 0.0184 3.5250 6.5920 C 0 0 0 0 0 0 -0.7233 4.0173 5.5004 C 0 0 0 0 0 0 1.1384 1.6557 7.8463 C 0 0 0 0 0 0 2.3077 2.3735 8.1971 C 0 0 0 0 0 0 3.1375 1.9597 9.2551 C 0 0 0 0 0 0 2.8092 0.8064 9.9851 C 0 0 0 0 0 0 1.6519 0.0819 9.6492 C 0 0 0 0 0 0 0.8050 0.4877 8.5943 C 0 0 0 0 0 0 -0.3893 -0.3400 8.3337 C 0 0 0 0 0 0 -1.5758 -1.9867 7.8360 N 0 0 0 0 0 0 -2.3756 -0.9758 8.2175 N 0 0 0 0 0 0 -1.6363 0.0923 8.5562 N 0 0 0 0 0 0 -0.8173 10.8944 1.6859 C 0 0 0 0 0 0 -0.5005 11.7018 0.5549 O 0 0 0 0 0 0 -0.6843 13.0458 0.6450 C 0 0 0 0 0 0 -0.4642 14.0115 -0.3020 C 0 0 0 0 0 0 -0.7699 15.3294 0.1497 C 0 0 0 0 0 0 -1.2220 15.3578 1.4428 C 0 0 0 0 0 0 -1.2823 13.7612 2.1357 S 0 0 0 0 0 0 2.5580 -0.2361 -1.0049 H 0 0 0 0 0 0 2.1225 1.2141 -1.9050 H 0 0 0 0 0 0 3.3321 1.2985 -0.6238 H 0 0 0 0 0 0 1.5692 0.7080 1.0709 H 0 0 0 0 0 0 0.3697 0.6236 -0.1951 H 0 0 0 0 0 0 1.9401 3.1366 0.5653 H 0 0 0 0 0 0 0.7409 3.0576 -0.7055 H 0 0 0 0 0 0 -0.9991 2.4304 0.9651 H 0 0 0 0 0 0 0.2140 2.4848 2.2392 H 0 0 0 0 0 0 1.3158 7.3308 -0.5254 H 0 0 0 0 0 0 0.8796 9.7407 -0.1549 H 0 0 0 0 0 0 -1.9100 8.7571 2.9845 H 0 0 0 0 0 0 -2.9472 3.9721 3.7190 H 0 0 0 0 0 0 -2.2850 2.8101 2.6726 H 0 0 0 0 0 0 -1.2324 1.0583 3.8683 H 0 0 0 0 0 0 0.0848 0.2238 5.7550 H 0 0 0 0 0 0 0.3343 4.2091 7.3650 H 0 0 0 0 0 0 -0.9622 5.0693 5.4611 H 0 0 0 0 0 0 2.5795 3.2531 7.6335 H 0 0 0 0 0 0 4.0251 2.5232 9.5006 H 0 0 0 0 0 0 3.4367 0.4729 10.7978 H 0 0 0 0 0 0 1.3851 -0.8082 10.2006 H 0 0 0 0 0 0 -1.8703 11.0144 1.9466 H 0 0 0 0 0 0 -0.2162 11.1918 2.5466 H 0 0 0 0 0 0 -0.0962 13.8124 -1.2976 H 0 0 0 0 0 0 -0.6480 16.1962 -0.4836 H 0 0 0 0 0 0 -1.5233 16.2110 2.0326 H 0 0 0 0 0 0 -0.2910 -1.6090 7.9151 N 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 51 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 52 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 67 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC01538659 > 35.9151 > 0.000112663 > 1 $$$$ ZINC01538661 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 7.1810 5.1603 6.4356 C 0 0 0 0 0 0 7.0363 5.1039 4.9108 C 0 0 0 0 0 0 6.5306 6.4285 4.3192 C 0 0 0 0 0 0 6.3833 6.3687 2.7844 C 0 0 0 0 0 0 5.8538 7.6556 2.1295 C 0 0 0 0 0 0 5.6593 8.7098 2.8672 N 0 0 0 0 0 0 5.1593 9.8681 2.2661 C 0 0 0 0 0 0 4.9400 11.0141 3.0562 C 0 0 0 0 0 0 4.4320 12.1922 2.4749 C 0 0 0 0 0 0 4.1320 12.2342 1.0964 C 0 0 0 0 0 0 4.3572 11.0898 0.3042 C 0 0 0 0 0 0 4.8678 9.9089 0.8860 C 0 0 0 0 0 0 5.1185 8.6768 0.0640 C 0 0 0 0 0 0 4.8849 8.7001 -1.1474 O 0 0 0 0 0 0 5.6172 7.5968 0.7248 N 0 0 0 0 0 0 5.8857 6.3501 -0.0309 C 0 0 0 0 0 0 4.7543 5.3302 0.0086 C 0 0 0 0 0 0 3.4482 5.6687 -0.4016 C 0 0 0 0 0 0 2.4226 4.7034 -0.3703 C 0 0 0 0 0 0 2.6698 3.3843 0.0744 C 0 0 0 0 0 0 3.9821 3.0607 0.4843 C 0 0 0 0 0 0 5.0158 4.0134 0.4381 C 0 0 0 0 0 0 1.5731 2.3894 0.1251 C 0 0 0 0 0 0 0.3398 2.7883 0.6957 C 0 0 0 0 0 0 -0.7461 1.8999 0.8002 C 0 0 0 0 0 0 -0.6132 0.5826 0.3336 C 0 0 0 0 0 0 0.6049 0.1703 -0.2350 C 0 0 0 0 0 0 1.7022 1.0517 -0.3532 C 0 0 0 0 0 0 2.9300 0.5179 -0.9754 C 0 0 0 0 0 0 4.6271 -0.6593 -1.2933 N 0 0 0 0 0 0 4.4729 0.1701 -2.3399 N 0 0 0 0 0 0 3.3798 0.9299 -2.1668 N 0 0 0 0 0 0 3.5953 13.4990 0.4485 C 0 0 0 0 0 0 3.0974 14.4334 1.3956 O 0 0 0 0 0 0 2.6108 15.5726 0.8586 C 0 0 0 0 0 0 2.0865 16.5643 1.6324 C 0 0 0 0 0 0 1.6907 17.5744 0.7098 C 0 0 0 0 0 0 2.0102 17.1056 -0.5376 C 0 0 0 0 0 0 2.5810 15.8696 -0.4679 O 0 0 0 0 0 0 7.8906 5.9310 6.7376 H 0 0 0 0 0 0 6.2254 5.3765 6.9143 H 0 0 0 0 0 0 7.5387 4.2073 6.8265 H 0 0 0 0 0 0 6.3504 4.2975 4.6453 H 0 0 0 0 0 0 7.9989 4.8450 4.4675 H 0 0 0 0 0 0 7.2170 7.2316 4.5926 H 0 0 0 0 0 0 5.5674 6.6772 4.7684 H 0 0 0 0 0 0 5.7074 5.5477 2.5524 H 0 0 0 0 0 0 7.3585 6.1275 2.3627 H 0 0 0 0 0 0 5.1607 10.9914 4.1136 H 0 0 0 0 0 0 4.2713 13.0629 3.0935 H 0 0 0 0 0 0 4.1372 11.1149 -0.7540 H 0 0 0 0 0 0 6.8229 5.8870 0.2728 H 0 0 0 0 0 0 6.0640 6.5666 -1.0859 H 0 0 0 0 0 0 3.2243 6.6592 -0.7676 H 0 0 0 0 0 0 1.4345 4.9742 -0.7104 H 0 0 0 0 0 0 4.2099 2.0547 0.8098 H 0 0 0 0 0 0 6.0102 3.7109 0.7307 H 0 0 0 0 0 0 0.2300 3.7939 1.0723 H 0 0 0 0 0 0 -1.6748 2.2283 1.2419 H 0 0 0 0 0 0 -1.4353 -0.1130 0.4092 H 0 0 0 0 0 0 0.7241 -0.8402 -0.5985 H 0 0 0 0 0 0 4.3997 13.9519 -0.1337 H 0 0 0 0 0 0 2.8006 13.2240 -0.2477 H 0 0 0 0 0 0 2.0005 16.5587 2.7089 H 0 0 0 0 0 0 1.2287 18.5254 0.9300 H 0 0 0 0 0 0 1.9052 17.5028 -1.5370 H 0 0 0 0 0 0 3.6392 -0.4662 -0.4065 N 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 51 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 52 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 67 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC01538661 > 31.0731 > 8.07891e-05 > 1 $$$$ ZINC01542052 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -11.1150 5.9120 -0.8392 C 0 0 0 0 0 0 -9.7963 6.6901 -0.7905 C 0 0 0 0 0 0 -8.9402 6.4569 -2.0447 C 0 0 0 0 0 0 -7.6549 7.1490 -1.9978 N 0 0 0 0 0 0 -7.5627 8.4006 -2.4692 C 0 0 0 0 0 0 -7.9362 9.4907 -1.6549 C 0 0 0 0 0 0 -7.8216 10.8087 -2.1356 C 0 0 0 0 0 0 -7.3323 11.0398 -3.4344 C 0 0 0 0 0 0 -6.9564 9.9510 -4.2448 C 0 0 0 0 0 0 -7.0532 8.6242 -3.7678 C 0 0 0 0 0 0 -6.6943 7.4916 -4.6984 C 0 0 0 0 0 0 -7.1499 7.5677 -5.8473 O 0 0 0 0 0 0 -5.9171 6.4559 -4.2560 N 0 0 0 0 0 0 -5.6549 6.1080 -2.8641 C 0 0 0 0 0 0 -6.5403 6.4312 -1.7936 C 0 0 0 0 0 0 -6.2607 6.0226 -0.4739 C 0 0 0 0 0 0 -5.1031 5.2874 -0.1800 C 0 0 0 0 0 0 -4.2106 4.9524 -1.2143 C 0 0 0 0 0 0 -4.4933 5.3586 -2.5326 C 0 0 0 0 0 0 -3.0867 4.2525 -0.9760 N 0 0 0 0 0 0 -2.5444 3.8557 0.3105 C 0 0 0 0 0 0 -1.2149 3.1279 0.1999 C 0 0 0 0 0 0 -1.1998 1.7321 0.4036 C 0 0 0 0 0 0 0.0045 1.0090 0.3286 C 0 0 0 0 0 0 1.2085 1.6783 0.0464 C 0 0 0 0 0 0 1.2099 3.0709 -0.1709 C 0 0 0 0 0 0 -0.0035 3.8068 -0.1006 C 0 0 0 0 0 0 0.0299 5.2011 -0.3418 C 0 0 0 0 0 0 1.2431 5.8493 -0.6416 C 0 0 0 0 0 0 2.4407 5.1140 -0.7011 C 0 0 0 0 0 0 2.4234 3.7267 -0.4662 C 0 0 0 0 0 0 -5.3752 5.5718 -5.3138 C 0 0 0 0 0 0 -3.9569 5.9707 -5.7185 C 0 0 0 0 0 0 -3.7157 7.1868 -5.8744 O 0 0 0 0 0 0 -11.7078 6.0935 0.0573 H 0 0 0 0 0 0 -11.7133 6.2086 -1.7013 H 0 0 0 0 0 0 -10.9348 4.8389 -0.9092 H 0 0 0 0 0 0 -9.2407 6.3958 0.0993 H 0 0 0 0 0 0 -10.0169 7.7516 -0.6841 H 0 0 0 0 0 0 -9.4864 6.7837 -2.9315 H 0 0 0 0 0 0 -8.7673 5.3873 -2.1789 H 0 0 0 0 0 0 -8.2975 9.3166 -0.6532 H 0 0 0 0 0 0 -8.1042 11.6395 -1.5071 H 0 0 0 0 0 0 -7.2413 12.0475 -3.8125 H 0 0 0 0 0 0 -6.5826 10.1241 -5.2449 H 0 0 0 0 0 0 -6.9330 6.2875 0.3263 H 0 0 0 0 0 0 -4.9142 4.9933 0.8400 H 0 0 0 0 0 0 -3.7813 5.0853 -3.2950 H 0 0 0 0 0 0 -2.4876 4.0826 -1.7771 H 0 0 0 0 0 0 -3.2675 3.2117 0.8124 H 0 0 0 0 0 0 -2.4223 4.7335 0.9463 H 0 0 0 0 0 0 -2.1215 1.2095 0.6135 H 0 0 0 0 0 0 0.0030 -0.0598 0.4824 H 0 0 0 0 0 0 2.1287 1.1168 -0.0140 H 0 0 0 0 0 0 -0.8744 5.7914 -0.3223 H 0 0 0 0 0 0 1.2479 6.9115 -0.8387 H 0 0 0 0 0 0 3.3686 5.6124 -0.9393 H 0 0 0 0 0 0 3.3448 3.1668 -0.5245 H 0 0 0 0 0 0 -5.3645 4.5422 -4.9580 H 0 0 0 0 0 0 -5.9785 5.5352 -6.2204 H 0 0 0 0 0 0 -3.1233 5.0448 -5.8136 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 15 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 32 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 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 19 48 1 0 0 0 20 21 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 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 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01542052 > 12.8816 > 5.51632e-05 > 1 $$$$ ZINC01542084 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 2.8291 3.2875 -0.0000 C 0 0 0 0 0 0 1.4423 2.6788 -0.0039 C 0 0 0 0 0 0 1.2805 1.2822 -0.0906 C 0 0 0 0 0 0 -0.0095 0.7191 -0.0960 C 0 0 0 0 0 0 -1.1555 1.5399 -0.0183 C 0 0 0 0 0 0 -0.9829 2.9391 0.0717 C 0 0 0 0 0 0 0.3052 3.5060 0.0768 C 0 0 0 0 0 0 -2.5061 0.9478 -0.0383 C 0 0 0 0 0 0 -3.4044 1.1249 -1.1097 C 0 0 0 0 0 0 -4.6312 0.5851 -1.0963 N 0 0 0 0 0 0 -4.9680 -0.1380 -0.0403 C 0 0 0 0 0 0 -4.2159 -0.3812 1.0206 N 0 0 0 0 0 0 -2.9857 0.1631 1.0274 C 0 0 0 0 0 0 -2.1739 -0.0648 2.1178 O 0 0 0 0 0 0 -2.7097 -0.7821 3.2230 C 0 0 0 0 0 0 -1.6514 -0.8171 4.3236 C 0 0 0 0 0 0 -1.5576 0.4837 4.8941 O 0 0 0 0 0 0 -0.6305 0.7025 5.8496 C 0 0 0 0 0 0 0.1429 -0.3020 6.2505 N 0 0 0 0 0 0 1.0453 -0.0217 7.2045 C 0 0 0 0 0 0 1.1797 1.2553 7.7686 C 0 0 0 0 0 0 0.2975 2.2225 7.2600 C 0 0 0 0 0 0 -0.6051 1.9428 6.3060 N 0 0 0 0 0 0 2.1610 1.5527 8.8043 C 0 0 0 0 0 0 3.1075 0.7960 9.4426 C 0 0 0 0 0 0 3.7615 1.6605 10.3633 C 0 0 0 0 0 0 3.1683 2.8819 10.2214 C 0 0 0 0 0 0 2.1922 2.8318 9.2760 O 0 0 0 0 0 0 -3.0229 1.8498 -2.1755 N 0 0 0 0 0 0 -3.9044 2.4224 -3.5390 S 0 0 0 0 0 0 -3.1414 3.5910 -4.0039 O 0 0 0 0 0 0 -4.1156 1.2609 -4.4168 O 0 0 0 0 0 0 -5.4640 2.9848 -2.8587 C 0 0 0 0 0 0 -6.6301 2.2188 -3.0322 C 0 0 0 0 0 0 -7.8480 2.6617 -2.4785 C 0 0 0 0 0 0 -7.9136 3.8763 -1.7481 C 0 0 0 0 0 0 -6.7264 4.6337 -1.5914 C 0 0 0 0 0 0 -5.5070 4.1934 -2.1424 C 0 0 0 0 0 0 -9.2245 4.3908 -1.1257 C 0 0 0 0 0 0 -9.5714 5.7695 -1.7214 C 0 0 0 0 0 0 -10.4232 3.4526 -1.3852 C 0 0 0 0 0 0 -9.0533 4.5204 0.4007 C 0 0 0 0 0 0 3.1379 3.5261 -1.0180 H 0 0 0 0 0 0 2.8496 4.2044 0.5898 H 0 0 0 0 0 0 3.5570 2.5974 0.4276 H 0 0 0 0 0 0 2.1440 0.6359 -0.1533 H 0 0 0 0 0 0 -0.1135 -0.3546 -0.1626 H 0 0 0 0 0 0 -1.8418 3.5913 0.1439 H 0 0 0 0 0 0 0.4157 4.5787 0.1465 H 0 0 0 0 0 0 -5.9575 -0.5697 -0.0434 H 0 0 0 0 0 0 -3.6247 -0.3179 3.5952 H 0 0 0 0 0 0 -2.9500 -1.8004 2.9136 H 0 0 0 0 0 0 -1.9478 -1.5309 5.0938 H 0 0 0 0 0 0 -0.6947 -1.1436 3.9118 H 0 0 0 0 0 0 1.6723 -0.8415 7.5229 H 0 0 0 0 0 0 0.3085 3.2406 7.6202 H 0 0 0 0 0 0 3.3124 -0.2515 9.2752 H 0 0 0 0 0 0 4.5652 1.4200 11.0441 H 0 0 0 0 0 0 3.3096 3.8459 10.6889 H 0 0 0 0 0 0 -2.0710 2.1736 -2.1356 H 0 0 0 0 0 0 -6.5773 1.2880 -3.5783 H 0 0 0 0 0 0 -8.7182 2.0425 -2.6296 H 0 0 0 0 0 0 -6.7413 5.5644 -1.0440 H 0 0 0 0 0 0 -4.6040 4.7740 -2.0230 H 0 0 0 0 0 0 -9.6792 5.7127 -2.8053 H 0 0 0 0 0 0 -10.5093 6.1534 -1.3189 H 0 0 0 0 0 0 -8.8053 6.5152 -1.5096 H 0 0 0 0 0 0 -10.2589 2.4611 -0.9616 H 0 0 0 0 0 0 -11.3360 3.8424 -0.9334 H 0 0 0 0 0 0 -10.6222 3.3378 -2.4515 H 0 0 0 0 0 0 -8.2733 5.2326 0.6694 H 0 0 0 0 0 0 -9.9730 4.8606 0.8777 H 0 0 0 0 0 0 -8.7873 3.5621 0.8485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 48 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 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 50 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 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 42 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC01542084 > -208.339 > 9.2481e-05 > 1 $$$$ ZINC01542796 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 4.5918 -3.9317 -6.3612 C 0 0 0 0 0 0 4.9499 -3.5978 -5.0294 O 0 0 0 0 0 0 3.9412 -3.4192 -4.1049 C 0 0 0 0 0 0 2.5659 -3.5810 -4.4060 C 0 0 0 0 0 0 1.5570 -3.3891 -3.4325 C 0 0 0 0 0 0 1.9698 -3.0166 -2.1291 C 0 0 0 0 0 0 3.3326 -2.8558 -1.8112 C 0 0 0 0 0 0 4.3267 -3.0496 -2.7975 C 0 0 0 0 0 0 5.6763 -2.8962 -2.5595 O 0 0 0 0 0 0 6.0870 -2.3488 -1.3138 C 0 0 0 0 0 0 7.5902 -2.1428 -1.2299 C 0 0 0 0 0 0 8.1721 -1.7665 -0.0011 C 0 0 0 0 0 0 9.5629 -1.5631 0.0949 C 0 0 0 0 0 0 10.3794 -1.7328 -1.0400 C 0 0 0 0 0 0 9.8037 -2.1045 -2.2704 C 0 0 0 0 0 0 8.4129 -2.3076 -2.3658 C 0 0 0 0 0 0 0.8241 -2.8813 -1.3589 N 0 0 0 0 0 0 -0.3042 -3.1377 -2.1708 C 0 0 0 0 0 0 0.1282 -3.4745 -3.4387 C 0 0 0 0 0 0 -0.6003 -3.8298 -4.6613 C 0 0 0 0 0 0 -0.3088 -5.0462 -5.3343 C 0 0 0 0 0 0 -0.9795 -5.3960 -6.5283 C 0 0 0 0 0 0 -1.9421 -4.5020 -7.0218 C 0 0 0 0 0 0 -2.2347 -3.3209 -6.3712 C 0 0 0 0 0 0 -1.5825 -2.9538 -5.1832 C 0 0 0 0 0 0 -3.1948 -2.6509 -7.0594 O 0 0 0 0 0 0 -3.5351 -3.4752 -8.1416 C 0 0 0 0 0 0 -2.7116 -4.6131 -8.1349 O 0 0 0 0 0 0 -1.7058 -3.0404 -1.6608 C 0 0 0 0 0 0 -2.6144 -3.6044 -2.3055 O 0 0 0 0 0 0 0.8778 -2.5526 0.0677 C 0 0 0 0 0 0 1.2617 -1.0981 0.3045 C 0 0 0 0 0 0 2.4313 -0.7803 1.0456 C 0 0 0 0 0 0 2.8093 0.5649 1.2595 C 0 0 0 0 0 0 1.9891 1.5682 0.7204 C 0 0 0 0 0 0 0.8472 1.2654 0.0072 C 0 0 0 0 0 0 0.4498 -0.0623 -0.2176 C 0 0 0 0 0 0 0.2465 2.4147 -0.3939 O 0 0 0 0 0 0 1.0477 3.4573 0.0933 C 0 0 0 0 0 0 2.1405 2.9155 0.7903 O 0 0 0 0 0 0 4.0679 -4.8875 -6.4049 H 0 0 0 0 0 0 3.9713 -3.1565 -6.8131 H 0 0 0 0 0 0 5.4953 -4.0233 -6.9635 H 0 0 0 0 0 0 2.2348 -3.8497 -5.3944 H 0 0 0 0 0 0 3.5804 -2.5695 -0.8056 H 0 0 0 0 0 0 5.6030 -1.3841 -1.1517 H 0 0 0 0 0 0 5.7918 -3.0174 -0.5039 H 0 0 0 0 0 0 7.5484 -1.6330 0.8708 H 0 0 0 0 0 0 10.0021 -1.2759 1.0390 H 0 0 0 0 0 0 11.4458 -1.5768 -0.9680 H 0 0 0 0 0 0 10.4257 -2.2340 -3.1440 H 0 0 0 0 0 0 7.9774 -2.5907 -3.3142 H 0 0 0 0 0 0 0.4275 -5.7187 -4.9203 H 0 0 0 0 0 0 -0.7678 -6.3222 -7.0391 H 0 0 0 0 0 0 -1.8379 -2.0401 -4.6667 H 0 0 0 0 0 0 -3.4016 -2.9273 -9.0743 H 0 0 0 0 0 0 -4.5773 -3.7808 -8.0435 H 0 0 0 0 0 0 1.6231 -3.2032 0.5242 H 0 0 0 0 0 0 -0.0411 -2.8004 0.5911 H 0 0 0 0 0 0 3.0427 -1.5716 1.4521 H 0 0 0 0 0 0 3.6968 0.8172 1.8189 H 0 0 0 0 0 0 -0.4512 -0.2914 -0.7716 H 0 0 0 0 0 0 0.4577 4.0822 0.7641 H 0 0 0 0 0 0 1.4066 4.0579 -0.7428 H 0 0 0 0 0 0 -1.9612 -2.3917 -0.6237 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 19 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 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 29 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 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 40 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC01542796 > 42.5074 > 9.95664e-05 > 1 $$$$ ZINC01545009 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.7979 7.0304 0.8392 C 0 0 0 0 0 0 -1.1179 5.6616 0.9736 C 0 0 0 0 0 0 -2.0518 4.4982 0.6027 C 0 0 0 0 0 0 -1.3653 3.1711 0.6991 C 0 0 0 0 0 0 -0.2480 1.4389 1.6254 C 0 0 0 0 0 0 0.4232 0.5612 2.4801 C 0 0 0 0 0 0 0.6254 -0.7552 2.0009 C 0 0 0 0 0 0 0.1348 -1.1227 0.7323 C 0 0 0 0 0 0 -0.5226 -0.2442 -0.0425 N 0 0 0 0 0 0 -0.7428 1.0346 0.3743 C 0 0 0 0 0 0 -1.4949 2.0927 -0.1364 N 0 0 0 0 0 0 -2.5376 1.8018 -1.1431 C 0 0 0 0 0 0 -3.7682 1.5411 -0.2876 C 0 0 0 0 0 0 -3.8343 0.3303 0.4348 C 0 0 0 0 0 0 -4.4311 0.3185 1.7072 C 0 0 0 0 0 0 -4.9749 1.5043 2.2322 C 0 0 0 0 0 0 -5.1678 2.6167 1.3857 C 0 0 0 0 0 0 -4.5786 2.6267 0.1068 C 0 0 0 0 0 0 -5.1771 1.5780 3.5880 O 0 0 0 0 0 0 -4.3958 2.5807 4.2778 C 0 0 1 0 0 0 -4.7110 3.5537 3.9052 H 0 0 0 0 0 0 -4.6441 2.5251 5.7880 C 0 0 0 0 0 0 -4.8381 1.2628 6.3925 C 0 0 0 0 0 0 -5.0793 1.1497 7.7752 C 0 0 0 0 0 0 -5.2739 -0.1165 8.3642 C 0 0 0 0 0 0 -5.5165 -0.2221 9.7479 C 0 0 0 0 0 0 -5.5637 0.9378 10.5458 C 0 0 0 0 0 0 -5.3676 2.2047 9.9612 C 0 0 0 0 0 0 -5.1250 2.3146 8.5762 C 0 0 0 0 0 0 -4.9227 3.5770 7.9846 C 0 0 0 0 0 0 -4.6783 3.6925 6.5986 C 0 0 0 0 0 0 -4.4468 5.0744 6.0113 C 0 0 0 0 0 0 -2.8577 2.4464 4.0464 C 0 0 0 0 0 0 -2.3305 1.3123 3.9976 O 0 0 0 0 0 0 0.8633 0.9787 3.8706 C 0 0 0 0 0 0 -2.1296 7.2125 -0.1834 H 0 0 0 0 0 0 -2.6681 7.1013 1.4931 H 0 0 0 0 0 0 -1.1133 7.8333 1.1147 H 0 0 0 0 0 0 -0.7728 5.5377 2.0017 H 0 0 0 0 0 0 -0.2297 5.6351 0.3414 H 0 0 0 0 0 0 -2.4327 4.6357 -0.4084 H 0 0 0 0 0 0 -2.9081 4.4938 1.2783 H 0 0 0 0 0 0 1.1116 -1.4876 2.6293 H 0 0 0 0 0 0 0.2505 -2.1270 0.3485 H 0 0 0 0 0 0 -2.6634 2.6635 -1.7991 H 0 0 0 0 0 0 -2.2621 0.9329 -1.7429 H 0 0 0 0 0 0 -3.2426 -0.5213 0.1368 H 0 0 0 0 0 0 -4.3090 -0.5381 2.3535 H 0 0 0 0 0 0 -5.6372 3.5115 1.7659 H 0 0 0 0 0 0 -4.5745 3.5486 -0.4543 H 0 0 0 0 0 0 -4.7890 0.3766 5.7762 H 0 0 0 0 0 0 -5.2371 -1.0078 7.7551 H 0 0 0 0 0 0 -5.6654 -1.1936 10.1957 H 0 0 0 0 0 0 -5.7490 0.8565 11.6067 H 0 0 0 0 0 0 -5.4027 3.0897 10.5790 H 0 0 0 0 0 0 -4.9498 4.4633 8.6007 H 0 0 0 0 0 0 -5.2559 5.3416 5.3318 H 0 0 0 0 0 0 -4.3959 5.8360 6.7891 H 0 0 0 0 0 0 -3.5054 5.1040 5.4614 H 0 0 0 0 0 0 0.8564 2.0635 3.9806 H 0 0 0 0 0 0 0.1732 0.5744 4.6128 H 0 0 0 0 0 0 1.8670 0.6187 4.0938 H 0 0 0 0 0 0 -2.1839 3.4811 3.8024 O 0 5 0 0 0 0 -0.6854 2.7457 1.7960 N 0 3 0 0 0 0 -0.9876 3.1204 2.7218 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 11 1 0 0 0 4 64 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 64 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 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 22 31 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 29 1 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 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 64 65 1 0 0 0 M CHG 2 63 -1 64 1 M END > ZINC01545009 > 20_S_19_33_22_21 > -16.9324 > 9.02171e-05 > 1 > 20_S_19_33_22_21 $$$$ ZINC01545023 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.2099 1.9873 -3.5140 C 0 0 0 0 0 0 1.4770 1.5780 -2.0614 C 0 0 0 0 0 0 0.2730 1.8431 -1.1452 C 0 0 0 0 0 0 0.5443 1.4312 0.3131 C 0 0 0 0 0 0 -0.6320 1.6836 1.2525 C 0 0 0 0 0 0 -1.6429 2.4515 1.0397 N 0 0 0 0 0 0 -2.3667 2.3086 2.1850 N 0 0 0 0 0 0 -1.7714 1.4959 3.0800 C 0 0 0 0 0 0 -2.1499 1.2221 4.2195 O 0 0 0 0 0 0 -0.6723 1.0524 2.4786 N 0 0 0 0 0 0 0.3846 0.2077 3.0455 C 0 0 0 0 0 0 1.6965 0.9371 3.2945 C 0 0 0 0 0 0 2.9158 0.3239 2.9432 C 0 0 0 0 0 0 4.1286 1.0223 3.0965 C 0 0 0 0 0 0 4.1499 2.3377 3.5994 C 0 0 0 0 0 0 2.9243 2.9370 3.9821 C 0 0 0 0 0 0 1.7103 2.2404 3.8350 C 0 0 0 0 0 0 5.3858 2.9459 3.6826 O 0 0 0 0 0 0 5.4756 4.3330 4.0403 C 0 0 1 0 0 0 4.9235 4.4987 4.9660 H 0 0 0 0 0 0 6.9232 4.7369 4.3128 C 0 0 0 0 0 0 7.9826 4.1375 3.5970 C 0 0 0 0 0 0 9.3178 4.5045 3.8570 C 0 0 0 0 0 0 9.6027 5.4782 4.8342 C 0 0 0 0 0 0 8.5508 6.0893 5.5445 C 0 0 0 0 0 0 7.2162 5.7209 5.2825 C 0 0 0 0 0 0 4.9263 5.2698 2.9370 C 0 0 0 0 0 0 5.2301 5.0326 1.7447 O 0 0 0 0 0 0 -3.5350 3.0593 2.4670 C 0 0 0 0 0 0 -3.4418 4.4682 2.4793 C 0 0 0 0 0 0 -4.5762 5.2545 2.7566 C 0 0 0 0 0 0 -5.8151 4.6359 3.0099 C 0 0 0 0 0 0 -5.9195 3.2317 2.9724 C 0 0 0 0 0 0 -4.7892 2.4374 2.6940 C 0 0 0 0 0 0 -4.9928 0.7222 2.5880 Cl 0 0 0 0 0 0 0.9837 3.0518 -3.5859 H 0 0 0 0 0 0 2.0827 1.7929 -4.1379 H 0 0 0 0 0 0 0.3691 1.4349 -3.9338 H 0 0 0 0 0 0 2.3453 2.1251 -1.6886 H 0 0 0 0 0 0 1.7433 0.5210 -2.0268 H 0 0 0 0 0 0 -0.5994 1.3069 -1.5215 H 0 0 0 0 0 0 0.0232 2.9052 -1.1819 H 0 0 0 0 0 0 0.8209 0.3782 0.3435 H 0 0 0 0 0 0 1.4028 1.9931 0.6856 H 0 0 0 0 0 0 0.0511 -0.2029 4.0002 H 0 0 0 0 0 0 0.5442 -0.6524 2.3951 H 0 0 0 0 0 0 2.9310 -0.6729 2.5295 H 0 0 0 0 0 0 5.0593 0.5607 2.8033 H 0 0 0 0 0 0 2.8874 3.9478 4.3615 H 0 0 0 0 0 0 0.7925 2.7336 4.1181 H 0 0 0 0 0 0 7.7534 3.4076 2.8333 H 0 0 0 0 0 0 10.1171 4.0447 3.2959 H 0 0 0 0 0 0 10.6250 5.7659 5.0279 H 0 0 0 0 0 0 8.7620 6.8484 6.2824 H 0 0 0 0 0 0 6.4052 6.2012 5.8108 H 0 0 0 0 0 0 -2.4914 4.9460 2.2859 H 0 0 0 0 0 0 -4.4912 6.3317 2.7753 H 0 0 0 0 0 0 -6.6863 5.2378 3.2233 H 0 0 0 0 0 0 -6.8731 2.7570 3.1484 H 0 0 0 0 0 0 4.1711 6.1960 3.3145 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 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 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 19 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 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 28 2 0 0 0 27 60 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 M CHG 1 60 -1 M END > ZINC01545023 > 19_S_18_27_21_20 > 70.622 > 9.81313e-05 > 1 > 19_S_18_27_21_20 $$$$ ZINC01545025 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.0537 2.7565 0.2676 C 0 0 0 0 0 0 2.4857 1.3478 0.0631 C 0 0 0 0 0 0 0.9500 1.3260 0.0844 C 0 0 0 0 0 0 0.3781 -0.0891 -0.1180 C 0 0 0 0 0 0 -1.1462 -0.1457 -0.1029 C 0 0 0 0 0 0 -1.9560 0.8023 0.2180 N 0 0 0 0 0 0 -3.1661 0.1947 0.0899 N 0 0 0 0 0 0 -3.0784 -1.0770 -0.3386 C 0 0 0 0 0 0 -3.9984 -1.8690 -0.5419 O 0 0 0 0 0 0 -1.7769 -1.3157 -0.4733 N 0 0 0 0 0 0 -1.1261 -2.6281 -0.5468 C 0 0 0 0 0 0 -0.7846 -3.2060 0.8206 C 0 0 0 0 0 0 0.5374 -3.6031 1.1064 C 0 0 0 0 0 0 0.8766 -4.0597 2.3947 C 0 0 0 0 0 0 -0.0885 -4.1291 3.4185 C 0 0 0 0 0 0 -1.4222 -3.7594 3.1172 C 0 0 0 0 0 0 -1.7661 -3.3085 1.8299 C 0 0 0 0 0 0 0.3505 -4.5625 4.6530 O 0 0 0 0 0 0 -0.5413 -4.5356 5.7784 C 0 0 1 0 0 0 -1.4663 -5.0370 5.4999 H 0 0 0 0 0 0 0.0778 -5.2662 6.9706 C 0 0 0 0 0 0 1.4539 -5.0872 7.2438 C 0 0 0 0 0 0 2.0652 -5.7281 8.3379 C 0 0 0 0 0 0 1.3011 -6.5597 9.1764 C 0 0 0 0 0 0 -0.0706 -6.7417 8.9169 C 0 0 0 0 0 0 -0.6882 -6.1007 7.8231 C 0 0 0 0 0 0 -2.3726 -6.3983 7.5635 Cl 0 0 0 0 0 0 -0.8461 -3.0936 6.2500 C 0 0 0 0 0 0 0.1143 -2.3008 6.3899 O 0 0 0 0 0 0 -4.3070 0.7742 0.8007 C 0 0 0 0 0 0 -4.7894 -0.0809 1.9656 C 0 0 0 0 0 0 -6.1227 -0.5397 2.0218 C 0 0 0 0 0 0 -6.5454 -1.3539 3.0919 C 0 0 0 0 0 0 -5.6379 -1.7120 4.1085 C 0 0 0 0 0 0 -4.3085 -1.2536 4.0587 C 0 0 0 0 0 0 -3.8871 -0.4378 2.9924 C 0 0 0 0 0 0 2.7417 3.1699 1.2276 H 0 0 0 0 0 0 4.1438 2.7425 0.2528 H 0 0 0 0 0 0 2.7181 3.4369 -0.5155 H 0 0 0 0 0 0 2.8704 0.6900 0.8444 H 0 0 0 0 0 0 2.8484 0.9466 -0.8840 H 0 0 0 0 0 0 0.5639 1.9916 -0.6892 H 0 0 0 0 0 0 0.5982 1.7251 1.0379 H 0 0 0 0 0 0 0.7421 -0.4944 -1.0616 H 0 0 0 0 0 0 0.7515 -0.7375 0.6755 H 0 0 0 0 0 0 -1.7990 -3.3300 -1.0425 H 0 0 0 0 0 0 -0.2390 -2.5789 -1.1774 H 0 0 0 0 0 0 1.3071 -3.5359 0.3528 H 0 0 0 0 0 0 1.8948 -4.3401 2.6181 H 0 0 0 0 0 0 -2.1991 -3.7819 3.8680 H 0 0 0 0 0 0 -2.7915 -3.0216 1.6470 H 0 0 0 0 0 0 2.0265 -4.4216 6.6127 H 0 0 0 0 0 0 3.1142 -5.5655 8.5356 H 0 0 0 0 0 0 1.7623 -7.0481 10.0214 H 0 0 0 0 0 0 -0.6615 -7.3745 9.5612 H 0 0 0 0 0 0 -4.0572 1.7659 1.1806 H 0 0 0 0 0 0 -5.1190 0.9115 0.0861 H 0 0 0 0 0 0 -6.8206 -0.2850 1.2385 H 0 0 0 0 0 0 -7.5626 -1.7133 3.1303 H 0 0 0 0 0 0 -5.9491 -2.3427 4.9287 H 0 0 0 0 0 0 -3.6069 -1.5337 4.8365 H 0 0 0 0 0 0 -2.8600 -0.1013 2.9667 H 0 0 0 0 0 0 -2.0480 -2.8001 6.4413 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 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 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 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 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 28 29 2 0 0 0 28 63 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC01545025 > 19_S_18_28_21_20 > 49.0833 > 7.35668e-05 > 1 > 19_S_18_28_21_20 $$$$ ZINC01545625 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 7.2549 5.6791 -1.7429 C 0 0 0 0 0 0 7.4755 4.4794 -0.8099 C 0 0 0 0 0 0 6.4948 3.3247 -1.0747 C 0 0 1 0 0 0 6.5279 3.0957 -2.1423 H 0 0 0 0 0 0 6.9071 2.0593 -0.3288 C 0 0 0 0 0 0 6.5846 1.8892 1.0366 C 0 0 0 0 0 0 6.9762 0.7216 1.7198 C 0 0 0 0 0 0 7.6963 -0.2818 1.0438 C 0 0 0 0 0 0 8.0251 -0.1162 -0.3153 C 0 0 0 0 0 0 7.6332 1.0515 -0.9986 C 0 0 0 0 0 0 5.1302 3.7390 -0.7718 N 0 0 0 0 0 0 4.0182 3.0637 -1.0731 C 0 0 0 0 0 0 4.0377 2.1344 -1.8790 O 0 0 0 0 0 0 2.7497 3.5011 -0.3626 C 0 0 0 0 0 0 1.6685 2.5931 -0.1194 C 0 0 0 0 0 0 1.7478 1.1890 -0.3414 C 0 0 0 0 0 0 0.6530 0.3431 -0.0881 C 0 0 0 0 0 0 -0.5474 0.8780 0.3998 C 0 0 0 0 0 0 -0.6339 2.2584 0.6408 C 0 0 0 0 0 0 0.4532 3.1192 0.3966 C 0 0 0 0 0 0 0.2810 4.4194 0.6713 N 0 0 0 0 0 0 1.3005 5.2707 0.4985 C 0 0 0 0 0 0 2.5744 4.8583 0.0483 C 0 0 0 0 0 0 3.6016 5.7764 0.0424 O 0 0 0 0 0 0 4.1437 6.0066 1.3426 C 0 0 0 0 0 0 5.2055 7.1156 1.2927 C 0 0 0 0 0 0 4.6059 8.4500 1.0652 N 0 0 0 0 0 0 4.0919 9.1060 2.1404 C 0 0 0 0 0 0 4.0547 8.5914 3.2605 O 0 0 0 0 0 0 3.5740 10.5491 2.0358 C 0 0 0 0 0 0 3.4291 11.0462 0.6140 C 0 0 0 0 0 0 2.7932 12.2821 0.3692 C 0 0 0 0 0 0 2.6391 12.7476 -0.9497 C 0 0 0 0 0 0 3.1218 11.9805 -2.0258 C 0 0 0 0 0 0 3.7586 10.7485 -1.7809 C 0 0 0 0 0 0 3.9160 10.2713 -0.4590 C 0 0 0 0 0 0 4.5929 8.9486 -0.2000 C 0 0 0 0 0 0 5.1050 8.3578 -1.1534 O 0 0 0 0 0 0 0.9616 6.6784 0.7844 C 0 0 0 0 0 0 0.4166 7.0569 2.0316 C 0 0 0 0 0 0 0.0661 8.3967 2.2912 C 0 0 0 0 0 0 0.2454 9.3749 1.2954 C 0 0 0 0 0 0 0.7859 9.0120 0.0481 C 0 0 0 0 0 0 1.1503 7.6741 -0.1990 C 0 0 0 0 0 0 7.9291 6.4990 -1.4954 H 0 0 0 0 0 0 7.4346 5.4046 -2.7826 H 0 0 0 0 0 0 6.2355 6.0586 -1.6804 H 0 0 0 0 0 0 7.4111 4.7938 0.2323 H 0 0 0 0 0 0 8.4959 4.1203 -0.9524 H 0 0 0 0 0 0 6.0338 2.6536 1.5643 H 0 0 0 0 0 0 6.7230 0.5947 2.7624 H 0 0 0 0 0 0 7.9949 -1.1788 1.5666 H 0 0 0 0 0 0 8.5754 -0.8866 -0.8356 H 0 0 0 0 0 0 7.8862 1.1672 -2.0426 H 0 0 0 0 0 0 4.9778 4.5893 -0.2474 H 0 0 0 0 0 0 2.6470 0.7107 -0.6958 H 0 0 0 0 0 0 0.7392 -0.7201 -0.2698 H 0 0 0 0 0 0 -1.3937 0.2346 0.5941 H 0 0 0 0 0 0 -1.5505 2.6801 1.0232 H 0 0 0 0 0 0 3.3686 6.2536 2.0691 H 0 0 0 0 0 0 4.6091 5.0859 1.6984 H 0 0 0 0 0 0 5.7602 7.1149 2.2330 H 0 0 0 0 0 0 5.9641 6.8677 0.5510 H 0 0 0 0 0 0 2.6083 10.6069 2.5386 H 0 0 0 0 0 0 4.2573 11.2038 2.5769 H 0 0 0 0 0 0 2.4179 12.8765 1.1905 H 0 0 0 0 0 0 2.1509 13.6935 -1.1369 H 0 0 0 0 0 0 3.0053 12.3361 -3.0397 H 0 0 0 0 0 0 4.1255 10.1665 -2.6156 H 0 0 0 0 0 0 0.2580 6.3020 2.7883 H 0 0 0 0 0 0 -0.3535 8.6678 3.2493 H 0 0 0 0 0 0 -0.0337 10.4015 1.4851 H 0 0 0 0 0 0 0.9254 9.7607 -0.7194 H 0 0 0 0 0 0 1.5646 7.3983 -1.1585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 48 1 0 0 0 2 49 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 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 55 1 0 0 0 12 13 2 0 0 0 12 14 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 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 37 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 2 0 0 0 42 72 1 0 0 0 43 44 1 0 0 0 43 73 1 0 0 0 44 74 1 0 0 0 M END > ZINC01545625 > 3_S_11_5_2_4 > -12.2867 > 7.87381e-05 > 1 > 3_S_11_5_2_4 $$$$ ZINC01545626 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 -9.1151 0.3081 1.9156 C 0 0 0 0 0 0 -7.8452 -0.1663 1.1929 C 0 0 0 0 0 0 -6.5373 0.1017 1.9701 C 0 0 1 0 0 0 -6.6211 -0.3923 2.9410 H 0 0 0 0 0 0 -5.3287 -0.4932 1.2611 C 0 0 0 0 0 0 -4.9950 -0.0906 -0.0517 C 0 0 0 0 0 0 -3.8670 -0.6335 -0.6963 C 0 0 0 0 0 0 -3.0615 -1.5768 -0.0313 C 0 0 0 0 0 0 -3.3836 -1.9769 1.2792 C 0 0 0 0 0 0 -4.5139 -1.4367 1.9232 C 0 0 0 0 0 0 -6.3243 1.5261 2.1797 N 0 0 0 0 0 0 -6.5788 2.2053 3.3030 C 0 0 0 0 0 0 -7.1537 1.7083 4.2713 O 0 0 0 0 0 0 -6.1448 3.6488 3.2888 C 0 0 0 0 0 0 -7.0194 4.6955 3.7020 C 0 0 0 0 0 0 -8.3734 4.4765 4.0758 C 0 0 0 0 0 0 -9.1997 5.5469 4.4633 C 0 0 0 0 0 0 -8.6891 6.8539 4.4817 C 0 0 0 0 0 0 -7.3527 7.0776 4.1094 C 0 0 0 0 0 0 -6.5095 6.0195 3.7203 C 0 0 0 0 0 0 -5.2464 6.3160 3.3784 N 0 0 0 0 0 0 -4.4078 5.3378 2.9967 C 0 0 0 0 0 0 -4.8243 3.9868 2.8830 C 0 0 0 0 0 0 -3.9577 3.0018 2.4607 O 0 0 0 0 0 0 -3.5036 3.0949 1.1131 C 0 0 0 0 0 0 -2.2080 2.2853 1.0044 C 0 0 0 0 0 0 -1.4772 2.5109 -0.3324 C 0 0 0 0 0 0 -0.2300 1.7421 -0.4196 N 0 0 0 0 0 0 0.9030 2.0671 0.2541 C 0 0 0 0 0 0 1.0922 3.0122 1.0194 O 0 0 0 0 0 0 1.9148 1.0445 -0.1079 C 0 0 0 0 0 0 3.2483 0.8971 0.3081 C 0 0 0 0 0 0 3.9674 -0.2006 -0.2245 C 0 0 0 0 0 0 3.3526 -1.1005 -1.1363 C 0 0 0 0 0 0 2.0053 -0.9222 -1.5350 C 0 0 0 0 0 0 1.3213 0.1758 -0.9874 C 0 0 0 0 0 0 -0.0726 0.6389 -1.1937 C 0 0 0 0 0 0 -0.8919 0.1055 -1.9415 O 0 0 0 0 0 0 -3.0251 5.8004 2.7369 C 0 0 0 0 0 0 -1.9114 5.0792 3.2250 C 0 0 0 0 0 0 -0.5952 5.4858 2.9312 C 0 0 0 0 0 0 -0.3727 6.6392 2.1574 C 0 0 0 0 0 0 -1.4680 7.3837 1.6823 C 0 0 0 0 0 0 -2.7819 6.9645 1.9712 C 0 0 0 0 0 0 -9.1808 -0.1192 2.9169 H 0 0 0 0 0 0 -9.1385 1.3932 2.0155 H 0 0 0 0 0 0 -10.0089 0.0106 1.3672 H 0 0 0 0 0 0 -7.8058 0.2960 0.2065 H 0 0 0 0 0 0 -7.9303 -1.2398 1.0182 H 0 0 0 0 0 0 -5.6033 0.6341 -0.5723 H 0 0 0 0 0 0 -3.6126 -0.3257 -1.7009 H 0 0 0 0 0 0 -2.1960 -1.9896 -0.5297 H 0 0 0 0 0 0 -2.7641 -2.6989 1.7913 H 0 0 0 0 0 0 -4.7486 -1.7471 2.9315 H 0 0 0 0 0 0 -5.7533 2.0140 1.5093 H 0 0 0 0 0 0 -8.8104 3.4892 4.0770 H 0 0 0 0 0 0 -10.2264 5.3619 4.7502 H 0 0 0 0 0 0 -9.3173 7.6808 4.7813 H 0 0 0 0 0 0 -6.9509 8.0789 4.1233 H 0 0 0 0 0 0 -3.3267 4.1211 0.7944 H 0 0 0 0 0 0 -4.2598 2.6912 0.4401 H 0 0 0 0 0 0 -2.4312 1.2271 1.1469 H 0 0 0 0 0 0 -1.5514 2.5712 1.8268 H 0 0 0 0 0 0 -1.2434 3.5710 -0.4487 H 0 0 0 0 0 0 -2.1408 2.2558 -1.1608 H 0 0 0 0 0 0 3.6982 1.5927 1.0031 H 0 0 0 0 0 0 4.9969 -0.3556 0.0663 H 0 0 0 0 0 0 3.9204 -1.9314 -1.5307 H 0 0 0 0 0 0 1.5202 -1.5955 -2.2280 H 0 0 0 0 0 0 -2.0731 4.1891 3.8159 H 0 0 0 0 0 0 0.2432 4.9076 3.2931 H 0 0 0 0 0 0 0.6369 6.9511 1.9312 H 0 0 0 0 0 0 -1.3024 8.2741 1.0934 H 0 0 0 0 0 0 -3.6196 7.5364 1.5989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 48 1 0 0 0 2 49 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 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 55 1 0 0 0 12 13 2 0 0 0 12 14 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 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 27 65 1 0 0 0 28 37 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 2 0 0 0 42 72 1 0 0 0 43 44 1 0 0 0 43 73 1 0 0 0 44 74 1 0 0 0 M END > ZINC01545626 > 3_S_11_5_2_4 > 19.0762 > 5.26905e-05 > 1 > 3_S_11_5_2_4 $$$$ ZINC01546197 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.2877 -7.3743 0.6468 C 0 0 0 0 0 0 1.6411 -6.6531 1.8024 C 0 0 0 0 0 0 1.4653 -5.2563 1.8411 C 0 0 0 0 0 0 0.9374 -4.5633 0.7334 C 0 0 0 0 0 0 0.5840 -5.2974 -0.4268 C 0 0 0 0 0 0 0.7593 -6.6949 -0.4670 C 0 0 0 0 0 0 0.8007 -3.1985 0.8606 O 0 0 0 0 0 0 0.2693 -2.4725 -0.2392 C 0 0 0 0 0 0 0.2097 -1.0451 0.1062 C 0 0 0 0 0 0 0.1534 0.1457 0.3708 C 0 0 0 0 0 0 0.0824 1.5674 0.6629 C 0 0 0 0 0 0 -1.0483 2.3135 0.2791 C 0 0 0 0 0 0 -1.1161 3.6928 0.5576 C 0 0 0 0 0 0 -0.0552 4.3488 1.2266 C 0 0 0 0 0 0 1.0807 3.5896 1.5956 C 0 0 0 0 0 0 1.1488 2.2088 1.3220 C 0 0 0 0 0 0 -0.0712 5.8148 1.5327 C 0 0 0 0 0 0 0.9249 6.4080 1.9552 O 0 0 0 0 0 0 -1.3932 6.5937 1.4734 C 0 0 0 0 0 0 -1.4571 7.6120 0.3139 C 0 0 2 0 0 0 -0.5357 8.1967 0.3091 H 0 0 0 0 0 0 -2.6529 8.5788 0.4737 C 0 0 0 0 0 0 -2.6720 9.7223 -0.5639 C 0 0 0 0 0 0 -3.7222 10.7049 -0.2782 N 0 0 0 0 0 0 -4.9364 10.7215 -0.8858 C 0 0 0 0 0 0 -5.3834 9.9798 -1.7586 O 0 0 0 0 0 0 -5.6790 11.8667 -0.3016 C 0 0 0 0 0 0 -6.9765 12.3368 -0.5637 C 0 0 0 0 0 0 -7.4075 13.4711 0.1668 C 0 0 0 0 0 0 -6.5528 14.0924 1.1172 C 0 0 0 0 0 0 -5.2495 13.5920 1.3563 C 0 0 0 0 0 0 -4.8549 12.4660 0.6146 C 0 0 0 0 0 0 -3.5798 11.7078 0.6240 C 0 0 0 0 0 0 -2.6101 11.9807 1.3322 O 0 0 0 0 0 0 -1.5405 6.8519 -1.0111 C 0 0 0 0 0 0 -2.5575 6.1483 -1.1896 O 0 0 0 0 0 0 1.4217 -8.4459 0.6147 H 0 0 0 0 0 0 2.0471 -7.1682 2.6605 H 0 0 0 0 0 0 1.7372 -4.7044 2.7290 H 0 0 0 0 0 0 0.1764 -4.8107 -1.2994 H 0 0 0 0 0 0 0.4870 -7.2451 -1.3557 H 0 0 0 0 0 0 -0.7422 -2.8032 -0.4788 H 0 0 0 0 0 0 0.8991 -2.5783 -1.1235 H 0 0 0 0 0 0 -1.8663 1.8422 -0.2459 H 0 0 0 0 0 0 -1.9863 4.2352 0.2194 H 0 0 0 0 0 0 1.9116 4.0719 2.0908 H 0 0 0 0 0 0 2.0258 1.6491 1.6118 H 0 0 0 0 0 0 -2.2438 5.9167 1.4280 H 0 0 0 0 0 0 -1.4867 7.1252 2.4183 H 0 0 0 0 0 0 -3.5855 8.0146 0.4122 H 0 0 0 0 0 0 -2.6164 9.0030 1.4768 H 0 0 0 0 0 0 -1.7024 10.2230 -0.5781 H 0 0 0 0 0 0 -2.8069 9.3128 -1.5677 H 0 0 0 0 0 0 -7.6085 11.8469 -1.2914 H 0 0 0 0 0 0 -8.3986 13.8675 -0.0012 H 0 0 0 0 0 0 -6.9007 14.9565 1.6645 H 0 0 0 0 0 0 -4.5819 14.0475 2.0742 H 0 0 0 0 0 0 -0.5788 6.9679 -1.7955 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 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 10 3 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 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 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 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 33 1 0 0 0 24 25 1 0 0 0 25 26 2 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 28 54 1 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 33 1 0 0 0 33 34 2 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC01546197 > 20_S_35_19_22_21 > 22.8308 > 9.6194e-05 > 1 > 20_S_35_19_22_21 $$$$ ZINC01546471 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 13.1521 7.2359 3.1815 C 0 0 0 0 0 0 12.8122 7.3009 1.6846 C 0 0 0 0 0 0 13.8455 6.5069 0.8677 C 0 0 0 0 0 0 11.3642 6.8195 1.4352 C 0 0 0 0 0 0 10.8483 7.0086 -0.0117 C 0 0 1 0 0 0 11.4670 6.4515 -0.7174 H 0 0 0 0 0 0 9.3991 6.5028 -0.0732 C 0 0 0 0 0 0 8.4939 7.1399 0.4691 O 0 0 0 0 0 0 9.1711 5.3594 -0.7214 N 0 0 0 0 0 0 7.8609 4.8718 -0.8335 N 0 0 0 0 0 0 7.6113 3.7533 -1.5154 C 0 0 0 0 0 0 8.5058 3.0878 -2.0404 O 0 0 0 0 0 0 6.1673 3.3871 -1.5907 C 0 0 0 0 0 0 5.6924 2.2953 -2.2741 C 0 0 0 0 0 0 3.9588 2.1561 -2.1659 S 0 0 0 0 0 0 3.9356 3.6175 -1.1828 C 0 0 0 0 0 0 5.1527 4.1272 -0.9667 N 0 0 0 0 0 0 2.6781 4.1460 -0.6637 C 0 0 0 0 0 0 1.9035 3.3036 0.1627 C 0 0 0 0 0 0 0.6859 3.7518 0.7056 C 0 0 0 0 0 0 0.2301 5.0515 0.4246 C 0 0 0 0 0 0 0.9879 5.9049 -0.4025 C 0 0 0 0 0 0 2.2190 5.4599 -0.9563 C 0 0 0 0 0 0 2.9446 6.3420 -1.7941 C 0 0 0 0 0 0 2.4634 7.6372 -2.0649 C 0 0 0 0 0 0 1.2476 8.0694 -1.5058 C 0 0 0 0 0 0 0.5108 7.2036 -0.6771 C 0 0 0 0 0 0 10.8362 8.4325 -0.3330 N 0 0 0 0 0 0 10.8761 8.9109 -1.5809 C 0 0 0 0 0 0 11.0830 8.1980 -2.5600 O 0 0 0 0 0 0 10.7314 10.3939 -1.7323 C 0 0 0 0 0 0 11.4420 11.0732 -2.7402 C 0 0 0 0 0 0 11.2706 12.4649 -2.8785 C 0 0 0 0 0 0 11.9787 13.1743 -3.8710 C 0 0 0 0 0 0 11.8027 14.5652 -3.9986 C 0 0 0 0 0 0 10.9207 15.2423 -3.1362 C 0 0 0 0 0 0 10.2160 14.5258 -2.1492 C 0 0 0 0 0 0 10.3747 13.1346 -2.0035 C 0 0 0 0 0 0 9.6812 12.4782 -1.0511 N 0 0 0 0 0 0 9.8454 11.1448 -0.9327 C 0 0 0 0 0 0 13.1050 6.2134 3.5580 H 0 0 0 0 0 0 14.1568 7.6136 3.3751 H 0 0 0 0 0 0 12.4609 7.8387 3.7718 H 0 0 0 0 0 0 12.8891 8.3479 1.3878 H 0 0 0 0 0 0 14.8600 6.8382 1.0923 H 0 0 0 0 0 0 13.7929 5.4393 1.0839 H 0 0 0 0 0 0 13.7019 6.6402 -0.2047 H 0 0 0 0 0 0 10.6956 7.3400 2.1245 H 0 0 0 0 0 0 11.2932 5.7643 1.7061 H 0 0 0 0 0 0 9.8335 4.7874 -1.2307 H 0 0 0 0 0 0 7.1693 5.4665 -0.3910 H 0 0 0 0 0 0 6.2733 1.5746 -2.8313 H 0 0 0 0 0 0 2.2515 2.3061 0.3895 H 0 0 0 0 0 0 0.1032 3.0998 1.3401 H 0 0 0 0 0 0 -0.7055 5.3899 0.8460 H 0 0 0 0 0 0 3.8800 6.0422 -2.2418 H 0 0 0 0 0 0 3.0305 8.2997 -2.7028 H 0 0 0 0 0 0 0.8796 9.0637 -1.7133 H 0 0 0 0 0 0 -0.4236 7.5423 -0.2539 H 0 0 0 0 0 0 10.6473 9.0628 0.4283 H 0 0 0 0 0 0 12.1077 10.5277 -3.3936 H 0 0 0 0 0 0 12.6558 12.6570 -4.5349 H 0 0 0 0 0 0 12.3436 15.1133 -4.7587 H 0 0 0 0 0 0 10.7824 16.3100 -3.2317 H 0 0 0 0 0 0 9.5363 15.0394 -1.4875 H 0 0 0 0 0 0 9.2485 10.6675 -0.1685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 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 52 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 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 40 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 M END > ZINC01546471 > 5_S_28_7_4_6 > -26.1763 > 7.32971e-05 > 1 > 5_S_28_7_4_6 $$$$ ZINC01546475 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -3.7207 -10.5982 3.3253 C 0 0 0 0 0 0 -4.6636 -9.8929 2.5564 C 0 0 0 0 0 0 -5.7370 -9.2336 3.1855 C 0 0 0 0 0 0 -5.8819 -9.2664 4.5942 C 0 0 0 0 0 0 -4.9268 -9.9881 5.3606 C 0 0 0 0 0 0 -3.8534 -10.6464 4.7250 C 0 0 0 0 0 0 -5.0447 -10.0552 6.7635 C 0 0 0 0 0 0 -6.1106 -9.4103 7.4149 C 0 0 0 0 0 0 -7.0598 -8.6936 6.6643 C 0 0 0 0 0 0 -6.9550 -8.6117 5.2590 C 0 0 0 0 0 0 -7.9703 -7.8428 4.5465 C 0 0 0 0 0 0 -7.7517 -6.7668 3.7835 N 0 0 0 0 0 0 -8.9332 -6.2369 3.2453 C 0 0 0 0 0 0 -10.0549 -6.9311 3.6254 C 0 0 0 0 0 0 -9.6740 -8.2725 4.6705 S 0 0 0 0 0 0 -8.9617 -5.0426 2.3521 C 0 0 0 0 0 0 -9.9998 -4.5763 1.8790 O 0 0 0 0 0 0 -7.7639 -4.5147 2.0976 N 0 0 0 0 0 0 -7.6433 -3.4040 1.2495 N 0 0 0 0 0 0 -6.4327 -2.9445 0.9267 C 0 0 0 0 0 0 -5.4025 -3.4584 1.3661 O 0 0 0 0 0 0 -6.3632 -1.7530 -0.0355 C 0 0 2 0 0 0 -7.1364 -1.0551 0.2928 H 0 0 0 0 0 0 -6.6424 -2.0955 -1.5172 C 0 0 0 0 0 0 -5.6508 -3.0635 -2.1453 C 0 0 0 0 0 0 -4.3617 -2.5722 -2.7617 C 0 0 0 0 0 0 -5.4641 -3.1125 -3.6433 C 0 0 0 0 0 0 -5.0836 -1.0774 0.1114 N 0 0 0 0 0 0 -4.8302 0.2195 -0.0628 C 0 0 0 0 0 0 -5.6856 1.0349 -0.4095 O 0 0 0 0 0 0 -3.3976 0.6128 0.1962 C 0 0 0 0 0 0 -2.9908 1.9520 0.0350 C 0 0 0 0 0 0 -1.6508 2.2948 0.2797 C 0 0 0 0 0 0 -0.7599 1.2816 0.6794 C 0 0 0 0 0 0 0.5943 1.5826 0.9355 C 0 0 0 0 0 0 1.4761 0.5607 1.3354 C 0 0 0 0 0 0 1.0032 -0.7569 1.4784 C 0 0 0 0 0 0 -0.3505 -1.0486 1.2202 C 0 0 0 0 0 0 -1.2502 -0.0431 0.8191 C 0 0 0 0 0 0 -2.5368 -0.3608 0.5806 N 0 0 0 0 0 0 -2.8968 -11.1031 2.8421 H 0 0 0 0 0 0 -4.5644 -9.8554 1.4812 H 0 0 0 0 0 0 -6.4436 -8.7033 2.5653 H 0 0 0 0 0 0 -3.1264 -11.1926 5.3082 H 0 0 0 0 0 0 -4.3184 -10.6029 7.3464 H 0 0 0 0 0 0 -6.1983 -9.4629 8.4904 H 0 0 0 0 0 0 -7.8721 -8.1940 7.1723 H 0 0 0 0 0 0 -11.0765 -6.7196 3.3448 H 0 0 0 0 0 0 -6.8746 -4.8566 2.4450 H 0 0 0 0 0 0 -8.5453 -3.0695 0.9340 H 0 0 0 0 0 0 -7.6384 -2.5301 -1.6085 H 0 0 0 0 0 0 -6.6655 -1.1770 -2.1059 H 0 0 0 0 0 0 -5.5939 -4.0256 -1.6384 H 0 0 0 0 0 0 -4.1829 -1.4985 -2.7808 H 0 0 0 0 0 0 -3.4747 -3.1876 -2.6232 H 0 0 0 0 0 0 -5.3090 -4.0881 -4.1001 H 0 0 0 0 0 0 -6.0143 -2.3965 -4.2511 H 0 0 0 0 0 0 -4.2925 -1.6211 0.4411 H 0 0 0 0 0 0 -3.7115 2.6978 -0.2745 H 0 0 0 0 0 0 -1.3168 3.3150 0.1622 H 0 0 0 0 0 0 0.9598 2.5931 0.8271 H 0 0 0 0 0 0 2.5154 0.7868 1.5334 H 0 0 0 0 0 0 1.6766 -1.5442 1.7861 H 0 0 0 0 0 0 -0.7174 -2.0572 1.3299 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 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 16 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 27 1 0 0 0 25 26 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 40 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 M END > ZINC01546475 > 22_S_28_20_24_23 > -22.898 > 9.28454e-05 > 1 > 22_S_28_20_24_23 $$$$ ZINC01546478 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -7.4108 -0.6489 -4.4597 C 0 0 0 0 0 0 -6.9908 -0.3107 -3.0244 C 0 0 0 0 0 0 -6.4133 -1.5257 -2.2766 C 0 0 0 0 0 0 -6.0723 -1.2522 -0.7950 C 0 0 1 0 0 0 -6.9485 -0.8192 -0.3075 H 0 0 0 0 0 0 -5.7193 -2.5313 -0.0281 C 0 0 0 0 0 0 -4.5487 -2.9054 0.0603 O 0 0 0 0 0 0 -6.7241 -3.2216 0.5150 N 0 0 0 0 0 0 -6.4579 -4.4106 1.2101 N 0 0 0 0 0 0 -7.4575 -5.1439 1.7013 C 0 0 0 0 0 0 -8.6382 -4.8131 1.5776 O 0 0 0 0 0 0 -7.0251 -6.3877 2.4020 C 0 0 0 0 0 0 -7.8956 -7.2806 2.9760 C 0 0 0 0 0 0 -7.0666 -8.6249 3.7124 S 0 0 0 0 0 0 -5.5364 -7.9201 3.1985 C 0 0 0 0 0 0 -5.6817 -6.7648 2.5413 N 0 0 0 0 0 0 -4.2715 -8.5734 3.5191 C 0 0 0 0 0 0 -3.9668 -8.7808 4.8816 C 0 0 0 0 0 0 -2.7609 -9.3964 5.2624 C 0 0 0 0 0 0 -1.8461 -9.8126 4.2794 C 0 0 0 0 0 0 -2.1358 -9.6178 2.9139 C 0 0 0 0 0 0 -3.3524 -8.9971 2.5201 C 0 0 0 0 0 0 -3.6137 -8.8310 1.1379 C 0 0 0 0 0 0 -2.6838 -9.2621 0.1725 C 0 0 0 0 0 0 -1.4803 -9.8689 0.5737 C 0 0 0 0 0 0 -1.2079 -10.0473 1.9423 C 0 0 0 0 0 0 -4.9578 -0.3223 -0.6821 N 0 0 0 0 0 0 -5.0184 0.9844 -0.4217 C 0 0 0 0 0 0 -6.0760 1.6068 -0.3176 O 0 0 0 0 0 0 -3.6738 1.6472 -0.2579 C 0 0 0 0 0 0 -3.5920 3.0337 -0.0218 C 0 0 0 0 0 0 -2.3290 3.6291 0.1305 C 0 0 0 0 0 0 -1.1862 2.8129 0.0426 C 0 0 0 0 0 0 0.1013 3.3701 0.1907 C 0 0 0 0 0 0 1.2374 2.5436 0.1021 C 0 0 0 0 0 0 1.0842 1.1647 -0.1337 C 0 0 0 0 0 0 -0.2051 0.6169 -0.2809 C 0 0 0 0 0 0 -1.3552 1.4240 -0.1964 C 0 0 0 0 0 0 -2.5711 0.8638 -0.3434 N 0 0 0 0 0 0 -6.5639 -1.0089 -5.0447 H 0 0 0 0 0 0 -8.1831 -1.4184 -4.4772 H 0 0 0 0 0 0 -7.8100 0.2316 -4.9642 H 0 0 0 0 0 0 -7.8499 0.0838 -2.4799 H 0 0 0 0 0 0 -6.2545 0.4932 -3.0530 H 0 0 0 0 0 0 -5.5247 -1.8894 -2.7956 H 0 0 0 0 0 0 -7.1401 -2.3380 -2.3277 H 0 0 0 0 0 0 -7.7140 -3.0096 0.4933 H 0 0 0 0 0 0 -5.4697 -4.6297 1.2730 H 0 0 0 0 0 0 -8.9736 -7.2122 3.0022 H 0 0 0 0 0 0 -4.6618 -8.4565 5.6428 H 0 0 0 0 0 0 -2.5361 -9.5464 6.3085 H 0 0 0 0 0 0 -0.9211 -10.2836 4.5790 H 0 0 0 0 0 0 -4.5282 -8.3709 0.7956 H 0 0 0 0 0 0 -2.8956 -9.1250 -0.8780 H 0 0 0 0 0 0 -0.7667 -10.1986 -0.1676 H 0 0 0 0 0 0 -0.2823 -10.5167 2.2421 H 0 0 0 0 0 0 -4.0168 -0.7020 -0.6636 H 0 0 0 0 0 0 -4.4986 3.6216 0.0399 H 0 0 0 0 0 0 -2.2425 4.6901 0.3121 H 0 0 0 0 0 0 0.2218 4.4279 0.3725 H 0 0 0 0 0 0 2.2268 2.9662 0.2156 H 0 0 0 0 0 0 1.9538 0.5264 -0.2012 H 0 0 0 0 0 0 -0.3266 -0.4400 -0.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 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 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 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 26 1 0 0 0 21 22 1 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 39 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 M END > ZINC01546478 > 4_S_27_6_3_5 > -30.0427 > 0.000116855 > 1 > 4_S_27_6_3_5 $$$$ ZINC01547809 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.6274 15.2840 2.6487 C 0 0 0 0 0 0 -5.3611 15.8113 1.2381 C 0 0 0 0 0 0 -4.0530 15.4084 0.8590 O 0 0 0 0 0 0 -3.7381 15.5875 -0.5312 C 0 0 2 0 0 0 -4.4288 14.9875 -1.1256 H 0 0 0 0 0 0 -2.3077 15.0674 -0.7797 C 0 0 0 0 0 0 -2.1623 13.5660 -0.5725 C 0 0 0 0 0 0 -2.1679 12.6914 -1.6769 C 0 0 0 0 0 0 -2.0294 11.3040 -1.4802 C 0 0 0 0 0 0 -1.8843 10.7691 -0.1844 C 0 0 0 0 0 0 -1.8859 11.6526 0.9238 C 0 0 0 0 0 0 -2.0226 13.0403 0.7268 C 0 0 0 0 0 0 -1.7498 9.4015 -0.0869 O 0 0 0 0 0 0 -1.5698 8.8335 1.2040 C 0 0 0 0 0 0 -1.3725 7.3292 1.0103 C 0 0 0 0 0 0 -0.2911 7.0911 0.0710 N 0 0 0 0 0 0 0.1975 5.8452 -0.2808 C 0 0 0 0 0 0 -0.1386 4.7667 0.3599 N 0 0 0 0 0 0 0.3071 3.4817 0.0117 C 0 0 0 0 0 0 -0.6737 2.4717 -0.0835 C 0 0 0 0 0 0 -0.3197 1.1415 -0.3816 C 0 0 0 0 0 0 1.0310 0.8000 -0.5776 C 0 0 0 0 0 0 2.0238 1.7915 -0.4707 C 0 0 0 0 0 0 1.6689 3.1210 -0.1701 C 0 0 0 0 0 0 2.9407 4.3297 -0.0831 S 0 0 0 0 0 0 2.4025 5.2735 -1.4636 C 0 0 0 0 0 0 1.1262 5.8905 -1.4643 C 0 0 0 0 0 0 0.7267 6.6186 -2.6104 C 0 0 0 0 0 0 1.5756 6.7258 -3.7295 C 0 0 0 0 0 0 2.8392 6.1069 -3.7161 C 0 0 0 0 0 0 3.2502 5.3790 -2.5839 C 0 0 0 0 0 0 -3.8802 17.0516 -1.0153 C 0 0 0 0 0 0 -2.8532 17.7664 -1.0603 O 0 0 0 0 0 0 -6.6239 15.5670 2.9862 H 0 0 0 0 0 0 -5.5535 14.1972 2.6754 H 0 0 0 0 0 0 -4.9023 15.6903 3.3536 H 0 0 0 0 0 0 -5.4519 16.8983 1.2312 H 0 0 0 0 0 0 -6.1017 15.4105 0.5442 H 0 0 0 0 0 0 -1.6149 15.5906 -0.1198 H 0 0 0 0 0 0 -1.9978 15.3211 -1.7944 H 0 0 0 0 0 0 -2.2834 13.0858 -2.6761 H 0 0 0 0 0 0 -2.0387 10.6439 -2.3341 H 0 0 0 0 0 0 -1.7895 11.2972 1.9374 H 0 0 0 0 0 0 -2.0358 13.7113 1.5744 H 0 0 0 0 0 0 -2.4404 9.0201 1.8348 H 0 0 0 0 0 0 -0.6930 9.2614 1.6935 H 0 0 0 0 0 0 -2.2867 6.8763 0.6242 H 0 0 0 0 0 0 -1.1509 6.8485 1.9644 H 0 0 0 0 0 0 -0.0413 7.9233 -0.4469 H 0 0 0 0 0 0 -1.7124 2.7224 0.0756 H 0 0 0 0 0 0 -1.0868 0.3845 -0.4548 H 0 0 0 0 0 0 1.3061 -0.2191 -0.8058 H 0 0 0 0 0 0 3.0619 1.5347 -0.6192 H 0 0 0 0 0 0 -0.2440 7.0932 -2.6406 H 0 0 0 0 0 0 1.2554 7.2834 -4.5984 H 0 0 0 0 0 0 3.4918 6.1878 -4.5732 H 0 0 0 0 0 0 4.2175 4.8987 -2.5721 H 0 0 0 0 0 0 -5.0278 17.4297 -1.3431 O 0 5 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 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 49 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 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 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 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 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC01547809 > 4_R_3_32_6_5 > 28.251 > 7.01164e-05 > 1 > 4_R_3_32_6_5 $$$$ ZINC01548169 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.4137 2.4501 0.3834 C 0 0 0 0 0 0 -0.0204 2.5170 0.6689 O 0 0 0 0 0 0 0.6711 3.5747 0.1279 C 0 0 0 0 0 0 0.0929 4.8543 -0.0465 C 0 0 0 0 0 0 0.8426 5.9066 -0.6070 C 0 0 0 0 0 0 2.1778 5.6933 -0.9971 C 0 0 0 0 0 0 2.7646 4.4265 -0.8237 C 0 0 0 0 0 0 2.0146 3.3698 -0.2630 C 0 0 0 0 0 0 2.6164 2.0908 -0.1247 N 0 0 0 0 0 0 3.2223 1.8077 1.1879 C 0 0 0 0 0 0 3.0483 0.4001 1.7556 C 0 0 0 0 0 0 1.7769 -0.2150 1.7726 C 0 0 0 0 0 0 1.6203 -1.5092 2.3039 C 0 0 0 0 0 0 2.7319 -2.1944 2.8302 C 0 0 0 0 0 0 4.0006 -1.5833 2.8241 C 0 0 0 0 0 0 4.1580 -0.2892 2.2901 C 0 0 0 0 0 0 2.6627 1.2158 -1.1647 C 0 0 0 0 0 0 3.4061 0.2290 -1.1678 O 0 0 0 0 0 0 1.7933 1.4748 -2.4222 C 0 0 2 0 0 0 1.5566 2.5296 -2.5591 H 0 0 0 0 0 0 0.4932 0.6636 -2.2864 C 0 0 0 0 0 0 -0.5392 1.0124 -3.3719 C 0 0 0 0 0 0 -1.8419 0.2647 -3.1427 C 0 0 0 0 0 0 -2.5256 0.6179 -2.1584 O 0 0 0 0 0 0 2.4726 1.0030 -3.6233 N 0 0 0 0 0 0 3.4670 1.6414 -4.2432 C 0 0 0 0 0 0 3.9573 2.6917 -3.8320 O 0 0 0 0 0 0 3.9876 0.9820 -5.4566 C 0 0 0 0 0 0 5.1903 1.0890 -6.1064 C 0 0 0 0 0 0 5.1342 0.2142 -7.2438 C 0 0 0 0 0 0 6.0309 -0.1274 -8.2830 C 0 0 0 0 0 0 5.6657 -1.0451 -9.2905 C 0 0 0 0 0 0 4.3895 -1.6414 -9.2799 C 0 0 0 0 0 0 3.4760 -1.3203 -8.2587 C 0 0 0 0 0 0 3.8512 -0.4073 -7.2581 C 0 0 0 0 0 0 3.1853 0.0908 -6.1595 N 0 0 0 0 0 0 2.2242 -0.0957 -5.9110 H 0 0 0 0 0 0 -1.9825 3.1194 1.0285 H 0 0 0 0 0 0 -1.6278 2.6930 -0.6589 H 0 0 0 0 0 0 -1.7716 1.4353 0.5586 H 0 0 0 0 0 0 -0.9290 5.0413 0.2460 H 0 0 0 0 0 0 0.3880 6.8767 -0.7435 H 0 0 0 0 0 0 2.7497 6.4962 -1.4389 H 0 0 0 0 0 0 3.7839 4.2595 -1.1436 H 0 0 0 0 0 0 4.2864 2.0291 1.1035 H 0 0 0 0 0 0 2.8267 2.5022 1.9301 H 0 0 0 0 0 0 0.9161 0.2967 1.3667 H 0 0 0 0 0 0 0.6456 -1.9754 2.2978 H 0 0 0 0 0 0 2.6107 -3.1897 3.2310 H 0 0 0 0 0 0 4.8553 -2.1101 3.2215 H 0 0 0 0 0 0 5.1367 0.1670 2.2816 H 0 0 0 0 0 0 0.6997 -0.4082 -2.3058 H 0 0 0 0 0 0 0.0421 0.8466 -1.3118 H 0 0 0 0 0 0 -0.7611 2.0790 -3.3596 H 0 0 0 0 0 0 -0.1657 0.7748 -4.3672 H 0 0 0 0 0 0 2.2316 0.0785 -3.9342 H 0 0 0 0 0 0 6.0213 1.7115 -5.8115 H 0 0 0 0 0 0 7.0095 0.3268 -8.2988 H 0 0 0 0 0 0 6.3673 -1.2915 -10.0747 H 0 0 0 0 0 0 4.1112 -2.3437 -10.0531 H 0 0 0 0 0 0 2.4953 -1.7718 -8.2414 H 0 0 0 0 0 0 -2.1054 -0.6575 -3.9413 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 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 25 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 62 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 36 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 62 -1 M END > ZINC01548169 > 19_S_25_17_21_20 > -27.4591 > 6.65796e-05 > 1 > 19_S_25_17_21_20 $$$$ ZINC01549075 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.3492 2.4182 -3.6857 C 0 0 0 0 0 0 0.1352 1.5857 -2.4930 C 0 0 0 0 0 0 -0.6550 1.8823 -1.2095 C 0 0 0 0 0 0 -0.1771 1.0495 -0.0118 C 0 0 0 0 0 0 -0.9546 1.3270 1.2325 C 0 0 0 0 0 0 -1.9248 0.5989 1.8843 C 0 0 0 0 0 0 -2.2954 1.3860 3.0273 C 0 0 0 0 0 0 -3.1917 1.2654 4.1143 C 0 0 0 0 0 0 -3.2907 2.2841 5.0884 C 0 0 0 0 0 0 -2.4963 3.4471 4.9943 C 0 0 0 0 0 0 -1.5951 3.5938 3.9214 C 0 0 0 0 0 0 -1.5123 2.5664 2.9676 C 0 0 0 0 0 0 -0.6973 2.5193 1.8569 O 0 0 0 0 0 0 -2.4780 -0.7373 1.4874 C 0 0 0 0 0 0 -1.7314 -1.8968 2.1603 C 0 0 0 0 0 0 -2.2795 -3.2461 1.7381 C 0 0 0 0 0 0 -3.4478 -3.7529 2.3435 C 0 0 0 0 0 0 -3.9580 -5.0062 1.9572 C 0 0 0 0 0 0 -3.2916 -5.7727 0.9785 C 0 0 0 0 0 0 -2.1333 -5.2580 0.3607 C 0 0 0 0 0 0 -1.6272 -3.9998 0.7402 C 0 0 0 0 0 0 -3.7814 -6.9991 0.6175 O 0 0 0 0 0 0 -3.0683 -8.3628 1.3235 S 0 0 0 0 0 0 -3.8658 -9.5276 0.9068 O 0 0 0 0 0 0 -1.6222 -8.3058 1.0481 O 0 0 0 0 0 0 -3.3787 -8.0149 3.0481 C 0 0 0 0 0 0 -2.3489 -7.5104 3.8654 C 0 0 0 0 0 0 -2.6342 -7.1667 5.2019 C 0 0 0 0 0 0 -3.9388 -7.3192 5.7269 C 0 0 0 0 0 0 -4.9607 -7.8433 4.8867 C 0 0 0 0 0 0 -4.6778 -8.1938 3.5542 C 0 0 0 0 0 0 -6.2358 -8.0029 5.3440 O 0 0 0 0 0 0 -4.2131 -6.9131 7.1556 C 0 0 0 0 0 0 -5.3803 -7.0548 7.5943 O 0 0 0 0 0 0 -0.2459 3.4859 -3.4900 H 0 0 0 0 0 0 0.2280 2.1876 -4.5815 H 0 0 0 0 0 0 -1.3982 2.2180 -3.9067 H 0 0 0 0 0 0 1.1950 1.7813 -2.3244 H 0 0 0 0 0 0 0.0526 0.5257 -2.7377 H 0 0 0 0 0 0 -1.7149 1.6866 -1.3786 H 0 0 0 0 0 0 -0.5736 2.9423 -0.9646 H 0 0 0 0 0 0 -0.2404 -0.0120 -0.2520 H 0 0 0 0 0 0 0.8779 1.2510 0.1763 H 0 0 0 0 0 0 -3.7997 0.3769 4.1992 H 0 0 0 0 0 0 -3.9784 2.1676 5.9155 H 0 0 0 0 0 0 -2.5775 4.2197 5.7465 H 0 0 0 0 0 0 -0.9731 4.4695 3.8257 H 0 0 0 0 0 0 -3.5359 -0.7901 1.7477 H 0 0 0 0 0 0 -2.4359 -0.8565 0.4043 H 0 0 0 0 0 0 -0.6683 -1.8480 1.9217 H 0 0 0 0 0 0 -1.8042 -1.8114 3.2458 H 0 0 0 0 0 0 -3.9548 -3.1883 3.1133 H 0 0 0 0 0 0 -4.8503 -5.3870 2.4348 H 0 0 0 0 0 0 -1.6223 -5.8384 -0.3940 H 0 0 0 0 0 0 -0.7322 -3.6220 0.2682 H 0 0 0 0 0 0 -1.3566 -7.3685 3.4627 H 0 0 0 0 0 0 -1.8570 -6.7671 5.8386 H 0 0 0 0 0 0 -5.4575 -8.5793 2.9138 H 0 0 0 0 0 0 -6.1961 -7.6973 6.2682 H 0 0 0 0 0 0 -3.2811 -6.4451 7.8456 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC01549075 > 20.4419 > 7.43005e-05 > 1 $$$$ ZINC01549888 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.6906 3.8013 -2.2879 C 0 0 0 0 0 0 3.9226 2.6480 -1.3050 C 0 0 0 0 0 0 3.2673 2.8993 0.0659 C 0 0 0 0 0 0 3.3955 1.7187 1.0649 C 0 0 2 0 0 0 3.0105 0.8178 0.5867 H 0 0 0 0 0 0 2.6148 1.9428 2.3780 C 0 0 0 0 0 0 1.1239 2.1607 2.1733 C 0 0 0 0 0 0 0.2702 1.0685 1.9442 C 0 0 0 0 0 0 -1.1051 1.2790 1.7344 C 0 0 0 0 0 0 -1.6528 2.5891 1.7365 C 0 0 0 0 0 0 -0.7839 3.6916 1.9599 C 0 0 0 0 0 0 0.5917 3.4620 2.1936 C 0 0 0 0 0 0 -1.2847 5.1093 1.9613 C 0 0 0 0 0 0 -2.3180 5.4427 2.5400 O 0 0 0 0 0 0 -0.5187 5.9512 1.2510 N 0 0 0 0 0 0 -0.6105 7.4060 1.1589 C 0 0 0 0 0 0 -0.9912 8.1315 2.4425 C 0 0 0 0 0 0 -0.2019 7.9748 3.6019 C 0 0 0 0 0 0 -0.5586 8.6300 4.7961 C 0 0 0 0 0 0 -1.7076 9.4429 4.8411 C 0 0 0 0 0 0 -2.4875 9.6162 3.6783 C 0 0 0 0 0 0 -2.1318 8.9607 2.4835 C 0 0 0 0 0 0 -2.0524 10.0564 6.0180 O 0 0 0 0 0 0 -3.2589 9.7287 6.5847 C 0 0 0 0 0 0 -3.6858 8.3859 6.7007 C 0 0 0 0 0 0 -4.9272 8.0860 7.2956 C 0 0 0 0 0 0 -5.7433 9.1237 7.7833 C 0 0 0 0 0 0 -5.3187 10.4615 7.6772 C 0 0 0 0 0 0 -4.0781 10.7624 7.0808 C 0 0 0 0 0 0 -6.9356 8.8371 8.3563 F 0 0 0 0 0 0 -2.9898 2.8357 1.4923 O 0 0 0 0 0 0 -3.8864 1.7368 1.4478 C 0 0 0 0 0 0 4.8610 1.4541 1.4352 C 0 0 0 0 0 0 5.5339 2.4266 1.8428 O 0 0 0 0 0 0 2.6274 3.9538 -2.4728 H 0 0 0 0 0 0 4.1052 4.7317 -1.8991 H 0 0 0 0 0 0 4.1720 3.5959 -3.2440 H 0 0 0 0 0 0 4.9961 2.4980 -1.1765 H 0 0 0 0 0 0 3.5350 1.7214 -1.7295 H 0 0 0 0 0 0 2.2132 3.1136 -0.1000 H 0 0 0 0 0 0 3.6958 3.7965 0.5152 H 0 0 0 0 0 0 3.0378 2.7938 2.9145 H 0 0 0 0 0 0 2.7561 1.0831 3.0352 H 0 0 0 0 0 0 0.6768 0.0674 1.9207 H 0 0 0 0 0 0 -1.7163 0.4093 1.5546 H 0 0 0 0 0 0 1.2594 4.2908 2.3812 H 0 0 0 0 0 0 0.2687 5.5150 0.7964 H 0 0 0 0 0 0 0.3517 7.7909 0.8204 H 0 0 0 0 0 0 -1.3310 7.6460 0.3762 H 0 0 0 0 0 0 0.6706 7.3378 3.5811 H 0 0 0 0 0 0 0.0413 8.4965 5.6841 H 0 0 0 0 0 0 -3.3692 10.2387 3.7088 H 0 0 0 0 0 0 -2.7491 9.0820 1.6058 H 0 0 0 0 0 0 -3.0650 7.5832 6.3276 H 0 0 0 0 0 0 -5.2542 7.0602 7.3772 H 0 0 0 0 0 0 -5.9469 11.2539 8.0550 H 0 0 0 0 0 0 -3.7510 11.7883 7.0007 H 0 0 0 0 0 0 -3.8387 1.1443 2.3625 H 0 0 0 0 0 0 -4.9053 2.1109 1.3506 H 0 0 0 0 0 0 -3.6874 1.0962 0.5879 H 0 0 0 0 0 0 5.2681 0.2781 1.3280 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 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 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 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 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 31 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC01549888 > 4_R_33_6_3_5 > -4.255 > 8.2817e-05 > 1 > 4_R_33_6_3_5 $$$$ ZINC01550840 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.8000 2.6434 -0.1619 C 0 0 0 0 0 0 6.3783 2.1337 -0.2644 C 0 0 0 0 0 0 5.5485 2.1221 0.8763 C 0 0 0 0 0 0 4.2246 1.6517 0.7819 C 0 0 0 0 0 0 3.7226 1.1899 -0.4502 C 0 0 0 0 0 0 4.5488 1.2061 -1.5927 C 0 0 0 0 0 0 5.8739 1.6768 -1.5003 C 0 0 0 0 0 0 2.2959 0.6876 -0.5292 C 0 0 0 0 0 0 1.3768 1.7678 -0.4839 O 0 0 0 0 0 0 0.0070 1.3749 -0.3899 C 0 0 2 0 0 0 -0.1055 0.3345 -0.7039 H 0 0 0 0 0 0 -0.6856 2.2199 -1.4204 C 0 0 0 0 0 0 -1.5588 1.7510 -2.3229 N 0 0 0 0 0 0 -2.0316 2.7395 -3.1865 C 0 0 0 0 0 0 -1.5084 3.9814 -2.9358 C 0 0 0 0 0 0 -0.4032 3.9533 -1.5885 S 0 0 0 0 0 0 -0.5964 1.5309 1.0371 C 0 0 2 0 0 0 -0.5451 2.5719 1.3543 H 0 0 0 0 0 0 0.1351 0.6777 2.0747 C 0 0 0 0 0 0 -0.4410 -0.3989 2.3722 O 0 0 0 0 0 0 -1.9678 1.0440 1.0797 N 0 0 2 0 0 0 -3.1155 1.9555 1.9459 S 0 0 0 0 0 0 -4.3628 1.1759 1.9772 O 0 0 0 0 0 0 -2.5048 2.4510 3.1875 O 0 0 0 0 0 0 -3.3908 3.3533 0.8639 C 0 0 0 0 0 0 -2.8003 4.5971 1.1522 C 0 0 0 0 0 0 -3.0230 5.6896 0.2903 C 0 0 0 0 0 0 -3.8354 5.5524 -0.8599 C 0 0 0 0 0 0 -4.4349 4.2978 -1.1207 C 0 0 0 0 0 0 -4.2103 3.1993 -0.2675 C 0 0 0 0 0 0 -4.0333 6.6854 -1.7819 C 0 0 0 0 0 0 -5.3040 6.9632 -2.3303 C 0 0 0 0 0 0 -5.4926 8.0397 -3.2190 C 0 0 0 0 0 0 -4.4029 8.8674 -3.5829 C 0 0 0 0 0 0 -3.1349 8.5907 -3.0377 C 0 0 0 0 0 0 -2.9515 7.5146 -2.1484 C 0 0 0 0 0 0 -4.4938 9.9386 -4.4445 O 0 0 0 0 0 0 -5.7634 10.2407 -5.0032 C 0 0 0 0 0 0 8.4398 2.1669 -0.9048 H 0 0 0 0 0 0 7.8234 3.7210 -0.3241 H 0 0 0 0 0 0 8.2145 2.4340 0.8247 H 0 0 0 0 0 0 5.9141 2.4730 1.8301 H 0 0 0 0 0 0 3.5800 1.6426 1.6529 H 0 0 0 0 0 0 4.1625 0.8612 -2.5400 H 0 0 0 0 0 0 6.4971 1.6870 -2.3820 H 0 0 0 0 0 0 2.1334 -0.0095 0.2931 H 0 0 0 0 0 0 2.1511 0.1238 -1.4516 H 0 0 0 0 0 0 -2.7451 2.4684 -3.9509 H 0 0 0 0 0 0 -1.7152 4.9087 -3.4460 H 0 0 0 0 0 0 -1.7381 0.2045 1.6570 H 0 0 0 0 0 0 -2.1728 4.6992 2.0261 H 0 0 0 0 0 0 -2.5573 6.6374 0.5163 H 0 0 0 0 0 0 -5.0469 4.1601 -1.9992 H 0 0 0 0 0 0 -4.6440 2.2315 -0.4743 H 0 0 0 0 0 0 -6.1498 6.3480 -2.0604 H 0 0 0 0 0 0 -6.4855 8.2081 -3.6056 H 0 0 0 0 0 0 -2.2926 9.2110 -3.3063 H 0 0 0 0 0 0 -1.9651 7.3192 -1.7526 H 0 0 0 0 0 0 -6.4913 10.4864 -4.2288 H 0 0 0 0 0 0 -5.6716 11.1085 -5.6562 H 0 0 0 0 0 0 -6.1406 9.4133 -5.6057 H 0 0 0 0 0 0 1.2002 1.0980 2.5689 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 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 48 1 0 0 0 15 16 1 0 0 0 15 49 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 19 62 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 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 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC01550840 > 10_S_9_12_17_11 > 17_R_21_19_10_18 > -31.6291 > 6.18416e-05 > 1 > 10_S_9_12_17_11 > 17_R_21_19_10_18 > 21_R_22_17_50 $$$$ ZINC01551912 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.0747 6.0947 5.5391 C 0 0 0 0 0 0 -0.1879 5.5548 4.1096 C 0 0 0 0 0 0 -1.3921 4.6197 3.9238 C 0 0 0 0 0 0 -1.4839 4.0873 2.4875 C 0 0 0 0 0 0 -2.6541 3.1074 2.2684 C 0 0 0 0 0 0 -2.7167 2.5978 0.8276 C 0 0 0 0 0 0 -3.7125 2.7589 0.1300 O 0 0 0 0 0 0 -1.5618 1.9682 0.3749 N 0 0 0 0 0 0 -1.3164 1.2849 -1.1759 S 0 0 0 0 0 0 0.1445 1.2017 -1.3352 O 0 0 0 0 0 0 -2.1398 0.0701 -1.2599 O 0 0 0 0 0 0 -1.9444 2.5287 -2.3250 C 0 0 0 0 0 0 -3.0725 2.2081 -3.1072 C 0 0 0 0 0 0 -3.6054 3.1569 -4.0014 C 0 0 0 0 0 0 -3.0094 4.4276 -4.1134 C 0 0 0 0 0 0 -1.8821 4.7527 -3.3340 C 0 0 0 0 0 0 -1.3415 3.8090 -2.4293 C 0 0 0 0 0 0 -0.1913 4.1253 -1.6594 N 0 0 0 0 0 0 -0.0733 5.1744 -0.8335 C 0 0 0 0 0 0 -0.8477 6.1291 -0.8327 O 0 0 0 0 0 0 1.1079 5.1499 0.0991 C 0 0 0 0 0 0 1.7430 3.9365 0.4639 C 0 0 0 0 0 0 2.8026 3.9363 1.3929 C 0 0 0 0 0 0 3.2366 5.1440 1.9729 C 0 0 0 0 0 0 2.6134 6.3547 1.6155 C 0 0 0 0 0 0 1.5545 6.3554 0.6865 C 0 0 0 0 0 0 4.3139 5.1389 2.9465 C 0 0 0 0 0 0 5.2079 5.1362 3.7782 C 0 0 0 0 0 0 6.2606 5.1377 4.7786 C 0 0 0 0 0 0 5.9360 5.2710 6.1443 C 0 0 0 0 0 0 6.9581 5.2721 7.1147 C 0 0 0 0 0 0 8.3035 5.1402 6.7213 C 0 0 0 0 0 0 8.6290 5.0072 5.3580 C 0 0 0 0 0 0 7.6084 5.0059 4.3859 C 0 0 0 0 0 0 9.2838 5.1412 7.6536 F 0 0 0 0 0 0 0.7892 6.7527 5.6373 H 0 0 0 0 0 0 -0.9603 6.6672 5.8168 H 0 0 0 0 0 0 0.0421 5.2850 6.2601 H 0 0 0 0 0 0 0.7322 5.0273 3.8535 H 0 0 0 0 0 0 -0.2617 6.3923 3.4139 H 0 0 0 0 0 0 -2.3110 5.1509 4.1769 H 0 0 0 0 0 0 -1.3142 3.7845 4.6214 H 0 0 0 0 0 0 -0.5391 3.6040 2.2390 H 0 0 0 0 0 0 -1.5877 4.9298 1.8010 H 0 0 0 0 0 0 -3.5996 3.5988 2.5023 H 0 0 0 0 0 0 -2.5724 2.2520 2.9392 H 0 0 0 0 0 0 -0.8041 1.7413 1.0102 H 0 0 0 0 0 0 -3.5340 1.2363 -3.0083 H 0 0 0 0 0 0 -4.4750 2.9115 -4.5945 H 0 0 0 0 0 0 -3.4203 5.1585 -4.7954 H 0 0 0 0 0 0 -1.4389 5.7341 -3.4300 H 0 0 0 0 0 0 0.4882 3.3864 -1.5401 H 0 0 0 0 0 0 1.4261 2.9893 0.0547 H 0 0 0 0 0 0 3.2778 3.0047 1.6665 H 0 0 0 0 0 0 2.9375 7.2851 2.0599 H 0 0 0 0 0 0 1.0720 7.2899 0.4340 H 0 0 0 0 0 0 4.9048 5.3728 6.4508 H 0 0 0 0 0 0 6.7145 5.3741 8.1617 H 0 0 0 0 0 0 9.6625 4.9067 5.0620 H 0 0 0 0 0 0 7.8630 4.9039 3.3407 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 52 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 3 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC01551912 > -9.85128 > 0.000120908 > 1 $$$$ ZINC01552963 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 0.3727 -0.6793 1.1341 C 0 0 0 0 0 0 0.0533 0.0297 -0.1866 C 0 0 0 0 0 0 -0.0589 1.5203 -0.0462 C 0 0 0 0 0 0 -1.1856 2.2737 0.1878 C 0 0 0 0 0 0 -0.7181 3.6122 0.1978 C 0 0 0 0 0 0 0.6775 3.6914 0.0279 C 0 0 0 0 0 0 1.0720 2.3626 -0.1294 N 0 0 0 0 0 0 2.4485 1.9339 -0.3506 C 0 0 0 0 0 0 2.7320 1.6107 -1.8113 C 0 0 0 0 0 0 3.3838 0.4057 -2.1525 C 0 0 0 0 0 0 3.6546 0.1017 -3.5010 C 0 0 0 0 0 0 3.2778 1.0019 -4.5160 C 0 0 0 0 0 0 2.6307 2.2069 -4.1819 C 0 0 0 0 0 0 2.3605 2.5115 -2.8338 C 0 0 0 0 0 0 1.3522 4.9251 0.0345 C 0 0 0 0 0 0 0.6169 6.1120 0.2222 C 0 0 0 0 0 0 1.2854 7.3538 0.2472 C 0 0 0 0 0 0 0.5597 8.5448 0.4378 C 0 0 0 0 0 0 -0.8368 8.4981 0.6061 C 0 0 0 0 0 0 -1.5095 7.2611 0.5789 C 0 0 0 0 0 0 -0.7936 6.0585 0.3819 C 0 0 0 0 0 0 -1.4680 4.8109 0.3439 C 0 0 0 0 0 0 -2.8361 4.7626 0.4251 O 0 0 0 0 0 0 -3.4567 4.9420 -0.8447 C 0 0 0 0 0 0 -4.9327 4.5509 -0.7719 C 0 0 0 0 0 0 -5.4210 4.0056 0.2223 O 0 0 0 0 0 0 -5.5964 4.8553 -1.8918 O 0 0 0 0 0 0 -6.9676 4.5122 -1.9947 C 0 0 0 0 0 0 -7.5600 4.9367 -3.3244 C 0 0 0 0 0 0 -7.3677 6.2510 -3.8004 C 0 0 0 0 0 0 -7.9316 6.6494 -5.0284 C 0 0 0 0 0 0 -8.6937 5.7360 -5.7825 C 0 0 0 0 0 0 -8.8927 4.4250 -5.3078 C 0 0 0 0 0 0 -8.3287 4.0266 -4.0797 C 0 0 0 0 0 0 -2.5757 1.8085 0.3885 C 0 0 0 0 0 0 -3.3348 1.6095 -0.5638 O 0 0 0 0 0 0 -3.0650 1.6292 1.8473 C 0 0 0 0 0 0 -2.4474 1.0085 2.7096 O 0 0 0 0 0 0 -4.2401 2.2069 2.0827 N 0 0 0 0 0 0 -0.4074 -0.4988 1.8738 H 0 0 0 0 0 0 0.4457 -1.7570 0.9890 H 0 0 0 0 0 0 1.3140 -0.3352 1.5605 H 0 0 0 0 0 0 -0.8815 -0.3681 -0.5834 H 0 0 0 0 0 0 0.8039 -0.2266 -0.9333 H 0 0 0 0 0 0 3.1291 2.7195 -0.0236 H 0 0 0 0 0 0 2.6559 1.0717 0.2817 H 0 0 0 0 0 0 3.6768 -0.2931 -1.3824 H 0 0 0 0 0 0 4.1509 -0.8231 -3.7575 H 0 0 0 0 0 0 3.4835 0.7679 -5.5505 H 0 0 0 0 0 0 2.3383 2.8975 -4.9596 H 0 0 0 0 0 0 1.8582 3.4363 -2.5880 H 0 0 0 0 0 0 2.4228 4.9616 -0.0983 H 0 0 0 0 0 0 2.3577 7.3987 0.1234 H 0 0 0 0 0 0 1.0754 9.4939 0.4595 H 0 0 0 0 0 0 -1.3933 9.4112 0.7599 H 0 0 0 0 0 0 -2.5798 7.2413 0.7210 H 0 0 0 0 0 0 -3.3713 5.9805 -1.1648 H 0 0 0 0 0 0 -2.9688 4.3208 -1.5974 H 0 0 0 0 0 0 -7.0834 3.4341 -1.8715 H 0 0 0 0 0 0 -7.5300 4.9926 -1.1927 H 0 0 0 0 0 0 -6.7835 6.9538 -3.2239 H 0 0 0 0 0 0 -7.7791 7.6554 -5.3919 H 0 0 0 0 0 0 -9.1257 6.0411 -6.7248 H 0 0 0 0 0 0 -9.4779 3.7245 -5.8860 H 0 0 0 0 0 0 -8.4857 3.0194 -3.7212 H 0 0 0 0 0 0 -4.6818 2.7375 1.3329 H 0 0 0 0 0 0 -4.6404 2.1547 3.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 15 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC01552963 > 43.5136 > 9.55995e-05 > 1 $$$$ ZINC01554901 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.7223 4.4256 4.8335 C 0 0 0 0 0 0 7.3424 4.6842 4.2180 C 0 0 0 0 0 0 7.2902 5.9965 3.4210 C 0 0 0 0 0 0 5.9120 6.2581 2.7969 C 0 0 0 0 0 0 5.8985 7.5304 1.9980 C 0 0 0 0 0 0 6.1311 7.7033 0.5987 C 0 0 0 0 0 0 6.0145 9.0685 0.4492 C 0 0 0 0 0 0 5.7540 9.6235 1.6926 N 0 0 0 0 0 0 5.6764 8.6655 2.6458 N 0 0 0 0 0 0 5.5425 10.9699 2.0534 C 0 0 0 0 0 0 4.2181 11.4456 2.1455 C 0 0 0 0 0 0 3.9671 12.7872 2.4935 C 0 0 0 0 0 0 5.0440 13.6571 2.7534 C 0 0 0 0 0 0 6.3680 13.1816 2.6681 C 0 0 0 0 0 0 6.6255 11.8396 2.3206 C 0 0 0 0 0 0 8.2679 11.2953 2.2683 Cl 0 0 0 0 0 0 6.1392 9.8395 -0.8316 C 0 0 0 0 0 0 6.3774 9.2418 -1.9049 O 0 0 0 0 0 0 6.4390 6.6037 -0.4005 C 0 0 0 0 0 0 5.1994 5.8020 -0.7693 C 0 0 0 0 0 0 4.2238 6.3696 -1.6083 C 0 0 0 0 0 0 3.0658 5.6399 -1.9428 C 0 0 0 0 0 0 2.8389 4.3359 -1.4364 C 0 0 0 0 0 0 3.8423 3.7711 -0.6157 C 0 0 0 0 0 0 5.0141 4.4862 -0.2968 C 0 0 0 0 0 0 1.5590 3.6351 -1.7196 C 0 0 0 0 0 0 0.3718 4.4098 -1.6772 C 0 0 0 0 0 0 -0.8948 3.8476 -1.9165 C 0 0 0 0 0 0 -1.0028 2.4785 -2.2009 C 0 0 0 0 0 0 0.1601 1.6904 -2.2380 C 0 0 0 0 0 0 1.4408 2.2392 -2.0018 C 0 0 0 0 0 0 2.5715 1.2924 -2.0722 C 0 0 0 0 0 0 3.7604 -0.3794 -1.6606 N 0 0 0 0 0 0 4.1582 0.1593 -2.8259 N 0 0 0 0 0 0 3.3930 1.2212 -3.1263 N 0 0 0 0 0 0 9.4894 4.3601 4.0611 H 0 0 0 0 0 0 9.0036 5.2256 5.5188 H 0 0 0 0 0 0 8.7302 3.4887 5.3906 H 0 0 0 0 0 0 6.5910 4.7072 5.0082 H 0 0 0 0 0 0 7.0767 3.8515 3.5647 H 0 0 0 0 0 0 8.0382 5.9741 2.6273 H 0 0 0 0 0 0 7.5527 6.8362 4.0661 H 0 0 0 0 0 0 5.1567 6.3105 3.5814 H 0 0 0 0 0 0 5.6226 5.4191 2.1693 H 0 0 0 0 0 0 3.4036 10.7711 1.9274 H 0 0 0 0 0 0 2.9501 13.1457 2.5453 H 0 0 0 0 0 0 4.8566 14.6887 3.0091 H 0 0 0 0 0 0 7.1964 13.8445 2.8627 H 0 0 0 0 0 0 7.1841 5.9224 0.0088 H 0 0 0 0 0 0 6.8919 6.9765 -1.3171 H 0 0 0 0 0 0 4.3724 7.3707 -1.9927 H 0 0 0 0 0 0 2.3393 6.1025 -2.5923 H 0 0 0 0 0 0 3.7191 2.7729 -0.2204 H 0 0 0 0 0 0 5.7632 4.0148 0.3203 H 0 0 0 0 0 0 0.4323 5.4617 -1.4419 H 0 0 0 0 0 0 -1.7776 4.4676 -1.8761 H 0 0 0 0 0 0 -1.9662 2.0288 -2.3856 H 0 0 0 0 0 0 0.0953 0.6332 -2.4507 H 0 0 0 0 0 0 5.9979 11.0845 -0.8177 O 0 5 0 0 0 0 2.7234 0.3141 -1.1673 N 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 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 45 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 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 59 1 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 35 2 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC01554901 > 85.7309 > 9.69037e-05 > 1 $$$$ ZINC01558079 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -4.2915 -2.2438 4.3346 C 0 0 0 0 0 0 -3.5857 -1.7272 3.1724 N 0 0 0 0 0 0 -3.9825 -2.0610 1.8759 C 0 0 0 0 0 0 -3.3651 -1.6166 0.7613 C 0 0 0 0 0 0 -2.1974 -0.7244 0.8874 C 0 0 0 0 0 0 -1.6266 -0.3075 -0.1753 N 0 0 0 0 0 0 -0.5316 0.5543 -0.1197 C 0 0 0 0 0 0 0.7673 0.0492 -0.3223 C 0 0 0 0 0 0 1.8795 0.9110 -0.2785 C 0 0 0 0 0 0 1.7105 2.2905 -0.0328 C 0 0 0 0 0 0 0.4013 2.7995 0.1469 C 0 0 0 0 0 0 -0.7097 1.9361 0.0997 C 0 0 0 0 0 0 2.8840 3.0926 -0.0131 N 0 0 0 0 0 0 3.0666 4.3438 0.4420 C 0 0 0 0 0 0 2.1824 5.0823 0.8708 O 0 0 0 0 0 0 4.4779 4.8432 0.3225 C 0 0 0 0 0 0 5.5794 3.9918 0.5758 C 0 0 0 0 0 0 6.8962 4.4815 0.4715 C 0 0 0 0 0 0 7.1294 5.8290 0.1310 C 0 0 0 0 0 0 6.0338 6.6812 -0.1212 C 0 0 0 0 0 0 4.7170 6.1933 -0.0139 C 0 0 0 0 0 0 8.4369 6.3022 0.0241 N 0 0 0 0 0 0 9.0034 6.9490 0.9739 C 0 0 0 0 0 0 8.3467 7.2343 2.2703 C 0 0 0 0 0 0 9.0118 7.9224 3.2135 C 0 0 0 0 0 0 10.3118 8.4035 3.0641 N 0 0 0 0 0 0 11.0006 8.1825 1.9039 C 0 0 0 0 0 0 10.3958 7.4627 0.8297 C 0 0 0 0 0 0 11.1241 7.2432 -0.3643 C 0 0 0 0 0 0 12.4426 7.7208 -0.5212 C 0 0 0 0 0 0 13.0337 8.4316 0.5443 C 0 0 0 0 0 0 12.3244 8.6591 1.7380 C 0 0 0 0 0 0 13.1892 7.4818 -1.7739 N 0 3 0 0 0 0 14.3302 7.9249 -1.8587 O 0 0 0 0 0 0 12.6362 6.8516 -2.6689 O 0 5 0 0 0 0 10.8960 9.1443 4.1808 C 0 0 0 0 0 0 -1.7755 -0.3887 2.2724 C 0 0 0 0 0 0 -2.4730 -0.8951 3.3109 C 0 0 0 0 0 0 -3.8566 -3.1930 4.6487 H 0 0 0 0 0 0 -4.2325 -1.5460 5.1706 H 0 0 0 0 0 0 -5.3464 -2.4068 4.1115 H 0 0 0 0 0 0 -4.8395 -2.7171 1.8213 H 0 0 0 0 0 0 -3.6824 -1.8819 -0.2363 H 0 0 0 0 0 0 0.9110 -1.0046 -0.5119 H 0 0 0 0 0 0 2.8641 0.4957 -0.4344 H 0 0 0 0 0 0 0.2165 3.8501 0.3108 H 0 0 0 0 0 0 -1.7032 2.3395 0.2319 H 0 0 0 0 0 0 3.7237 2.6556 -0.3546 H 0 0 0 0 0 0 5.4281 2.9621 0.8644 H 0 0 0 0 0 0 7.7315 3.8229 0.6620 H 0 0 0 0 0 0 6.2009 7.7138 -0.3920 H 0 0 0 0 0 0 3.8835 6.8574 -0.1968 H 0 0 0 0 0 0 7.3400 6.8791 2.4338 H 0 0 0 0 0 0 8.5475 8.1382 4.1656 H 0 0 0 0 0 0 10.6641 6.6983 -1.1769 H 0 0 0 0 0 0 14.0423 8.8078 0.4485 H 0 0 0 0 0 0 12.8258 9.2082 2.5196 H 0 0 0 0 0 0 11.1642 10.1554 3.8720 H 0 0 0 0 0 0 10.2085 9.2345 5.0225 H 0 0 0 0 0 0 11.7927 8.6426 4.5468 H 0 0 0 0 0 0 -0.9168 0.2501 2.4129 H 0 0 0 0 0 0 -2.1971 -0.6779 4.3329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 37 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 23 28 1 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 1 0 0 0 26 36 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 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC01558079 > 38.4726 > 6.76448e-05 > 1 $$$$ ZINC01626535 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 4.3430 15.5228 -5.1954 C 0 0 0 0 0 0 4.7851 14.1649 -4.6488 C 0 0 0 0 0 0 3.6742 13.5646 -3.9982 O 0 0 0 0 0 0 3.8424 12.3255 -3.4234 C 0 0 0 0 0 0 5.0562 11.5943 -3.4362 C 0 0 0 0 0 0 5.1331 10.3298 -2.8201 C 0 0 0 0 0 0 4.0167 9.7582 -2.1776 C 0 0 0 0 0 0 2.8034 10.5050 -2.1730 C 0 0 0 0 0 0 2.7180 11.7682 -2.7862 C 0 0 0 0 0 0 1.5545 9.5993 -1.3211 S 0 0 0 0 0 0 2.7404 8.3209 -1.0424 C 0 0 0 0 0 0 3.9667 8.5255 -1.5391 N 0 0 0 0 0 0 2.3733 7.1499 -0.3420 N 0 0 0 0 0 0 3.1165 6.0961 0.0323 C 0 0 0 0 0 0 4.3315 5.9531 -0.1078 O 0 0 0 0 0 0 2.2273 5.0475 0.7291 C 0 0 0 0 0 0 1.2196 5.4087 1.3483 O 0 0 0 0 0 0 2.6413 3.6330 0.6170 C 0 0 0 0 0 0 1.8607 2.7510 -0.0596 C 0 0 0 0 0 0 2.1691 1.3271 -0.2475 C 0 0 0 0 0 0 1.7147 0.4086 0.7222 C 0 0 0 0 0 0 1.9909 -0.9641 0.5918 C 0 0 0 0 0 0 2.7133 -1.4272 -0.5216 C 0 0 0 0 0 0 3.1474 -0.5176 -1.5039 C 0 0 0 0 0 0 2.8747 0.8626 -1.3900 C 0 0 0 0 0 0 3.3565 1.7729 -2.4452 C 0 0 0 0 0 0 2.4541 2.4484 -3.2963 C 0 0 0 0 0 0 2.9216 3.3297 -4.2906 C 0 0 0 0 0 0 4.3037 3.5402 -4.4502 C 0 0 0 0 0 0 5.2140 2.8615 -3.6193 C 0 0 0 0 0 0 4.7408 1.9798 -2.6287 C 0 0 0 0 0 0 0.6972 3.0953 -0.6355 O 0 0 0 0 0 0 3.9572 3.3071 1.3315 C 0 0 1 0 0 0 4.4341 4.2201 1.6889 H 0 0 0 0 0 0 3.8036 2.4027 2.5203 C 0 0 0 0 0 0 2.9668 2.5380 3.6424 C 0 0 0 0 0 0 3.0174 1.5224 4.6249 C 0 0 0 0 0 0 3.8858 0.4122 4.4724 C 0 0 0 0 0 0 4.7169 0.2992 3.3338 C 0 0 0 0 0 0 4.6506 1.3203 2.3705 C 0 0 0 0 0 0 5.3601 1.4649 1.0924 C 0 0 0 0 0 0 6.1913 0.6953 0.6154 O 0 0 0 0 0 0 4.9060 2.6117 0.5175 O 0 0 0 0 0 0 5.1644 16.0252 -5.7060 H 0 0 0 0 0 0 3.5246 15.4084 -5.9065 H 0 0 0 0 0 0 3.9992 16.1730 -4.3908 H 0 0 0 0 0 0 5.6095 14.3028 -3.9473 H 0 0 0 0 0 0 5.1331 13.5351 -5.4691 H 0 0 0 0 0 0 5.9439 11.9818 -3.9126 H 0 0 0 0 0 0 6.0581 9.7745 -2.8306 H 0 0 0 0 0 0 1.7880 12.3157 -2.7699 H 0 0 0 0 0 0 1.4071 7.0741 -0.0541 H 0 0 0 0 0 0 1.1706 0.7625 1.5865 H 0 0 0 0 0 0 1.6563 -1.6586 1.3490 H 0 0 0 0 0 0 2.9359 -2.4796 -0.6244 H 0 0 0 0 0 0 3.7007 -0.8817 -2.3579 H 0 0 0 0 0 0 1.3918 2.2935 -3.1852 H 0 0 0 0 0 0 2.2199 3.8458 -4.9294 H 0 0 0 0 0 0 4.6660 4.2204 -5.2075 H 0 0 0 0 0 0 6.2764 3.0200 -3.7351 H 0 0 0 0 0 0 5.4490 1.4693 -1.9913 H 0 0 0 0 0 0 0.3263 2.3050 -1.0012 H 0 0 0 0 0 0 2.3053 3.3865 3.7476 H 0 0 0 0 0 0 2.3881 1.5930 5.5005 H 0 0 0 0 0 0 3.9124 -0.3563 5.2317 H 0 0 0 0 0 0 5.3795 -0.5439 3.1980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 6 7 1 0 0 0 6 50 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 51 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 52 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 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 M END > ZINC01626535 > 33_R_43_18_35_34 > 35.7066 > 6.60781e-05 > 1 > 33_R_43_18_35_34 $$$$ ZINC01626535 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 4.7755 15.8361 -4.6531 C 0 0 0 0 0 0 5.0932 14.3766 -4.3259 C 0 0 0 0 0 0 3.9754 13.8193 -3.6495 O 0 0 0 0 0 0 4.0370 12.5016 -3.2570 C 0 0 0 0 0 0 5.1491 11.6513 -3.4766 C 0 0 0 0 0 0 5.1210 10.3131 -3.0373 C 0 0 0 0 0 0 3.9966 9.7830 -2.3737 C 0 0 0 0 0 0 2.8862 10.6498 -2.1599 C 0 0 0 0 0 0 2.9066 11.9876 -2.5945 C 0 0 0 0 0 0 1.6080 9.7777 -1.3164 S 0 0 0 0 0 0 2.6424 8.3469 -1.3316 C 0 0 0 0 0 0 3.8499 8.4878 -1.8921 N 0 0 0 0 0 0 2.2005 7.1404 -0.7441 N 0 0 0 0 0 0 2.7404 5.9111 -0.7780 C 0 0 0 0 0 0 3.7461 5.5622 -1.3960 O 0 0 0 0 0 0 1.8934 4.9301 0.0689 C 0 0 0 0 0 0 0.8015 5.3137 0.5065 O 0 0 0 0 0 0 2.4651 3.5871 0.3640 C 0 0 0 0 0 0 1.7141 2.4644 0.2196 C 0 0 0 0 0 0 0.3072 2.4096 -0.2088 C 0 0 0 0 0 0 0.0292 2.2344 -1.5806 C 0 0 0 0 0 0 -1.2997 2.1586 -2.0356 C 0 0 0 0 0 0 -2.3586 2.2499 -1.1152 C 0 0 0 0 0 0 -2.0846 2.4101 0.2563 C 0 0 0 0 0 0 -0.7566 2.4821 0.7296 C 0 0 0 0 0 0 -0.5216 2.6502 2.1759 C 0 0 0 0 0 0 0.0689 1.6241 2.9459 C 0 0 0 0 0 0 0.2963 1.7967 4.3251 C 0 0 0 0 0 0 -0.0705 3.0012 4.9536 C 0 0 0 0 0 0 -0.6659 4.0293 4.1993 C 0 0 0 0 0 0 -0.8913 3.8502 2.8205 C 0 0 0 0 0 0 2.2105 1.2423 0.4608 O 0 0 0 0 0 0 3.9152 3.5862 0.8590 C 0 0 1 0 0 0 4.3377 4.5904 0.8556 H 0 0 0 0 0 0 4.0781 3.0609 2.2569 C 0 0 0 0 0 0 3.4441 3.4690 3.4442 C 0 0 0 0 0 0 3.7861 2.7919 4.6371 C 0 0 0 0 0 0 4.7351 1.7389 4.6237 C 0 0 0 0 0 0 5.3535 1.3429 3.4150 C 0 0 0 0 0 0 4.9977 2.0291 2.2409 C 0 0 0 0 0 0 5.4420 1.8300 0.8540 C 0 0 0 0 0 0 6.2554 1.0005 0.4523 O 0 0 0 0 0 0 4.7782 2.7405 0.0907 O 0 0 0 0 0 0 5.6067 16.3099 -5.1752 H 0 0 0 0 0 0 3.8933 15.9092 -5.2894 H 0 0 0 0 0 0 4.5810 16.4054 -3.7440 H 0 0 0 0 0 0 5.9835 14.3273 -3.6969 H 0 0 0 0 0 0 5.2931 13.8292 -5.2484 H 0 0 0 0 0 0 6.0372 12.0017 -3.9803 H 0 0 0 0 0 0 5.9688 9.6674 -3.2061 H 0 0 0 0 0 0 2.0537 12.6259 -2.4217 H 0 0 0 0 0 0 1.3285 7.1699 -0.2313 H 0 0 0 0 0 0 0.8420 2.1644 -2.2899 H 0 0 0 0 0 0 -1.5056 2.0317 -3.0888 H 0 0 0 0 0 0 -3.3816 2.1947 -1.4589 H 0 0 0 0 0 0 -2.9036 2.4748 0.9582 H 0 0 0 0 0 0 0.3564 0.6959 2.4753 H 0 0 0 0 0 0 0.7571 1.0051 4.8979 H 0 0 0 0 0 0 0.1043 3.1355 6.0113 H 0 0 0 0 0 0 -0.9494 4.9564 4.6757 H 0 0 0 0 0 0 -1.3388 4.6471 2.2436 H 0 0 0 0 0 0 1.5260 0.6195 0.2640 H 0 0 0 0 0 0 2.7097 4.2619 3.4440 H 0 0 0 0 0 0 3.3133 3.0760 5.5661 H 0 0 0 0 0 0 4.9841 1.2292 5.5434 H 0 0 0 0 0 0 6.0715 0.5356 3.3848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 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 49 1 0 0 0 6 7 1 0 0 0 6 50 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 51 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 52 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 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 43 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 M END > ZINC01626535 > 33_R_43_18_35_34 > 35.412 > 7.96568e-05 > 1 > 33_R_43_18_35_34 $$$$ ZINC01629317 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -3.5235 4.5052 1.8324 C 0 0 0 0 0 0 -2.8624 5.5679 1.0080 C 0 0 0 0 0 0 -3.1459 5.9382 -0.2889 C 0 0 0 0 0 0 -2.1062 7.2418 -0.8224 S 0 0 0 0 0 0 -1.3110 7.2145 0.7413 C 0 0 0 0 0 0 -1.8130 6.2979 1.5740 N 0 0 0 0 0 0 -0.2406 8.0638 1.0787 N 0 0 0 0 0 0 1.1117 7.8624 0.8875 C 0 0 0 0 0 0 1.7552 8.9879 1.3160 C 0 0 0 0 0 0 0.7107 9.8396 1.7830 C 0 0 0 0 0 0 -0.4807 9.2745 1.6265 N 0 0 0 0 0 0 0.8226 11.1865 2.3667 C 0 0 0 0 0 0 2.0866 11.8089 2.4838 C 0 0 0 0 0 0 2.2058 13.0975 3.0414 C 0 0 0 0 0 0 1.0599 13.7802 3.4901 C 0 0 0 0 0 0 -0.2045 13.1721 3.3804 C 0 0 0 0 0 0 -0.3210 11.8838 2.8224 C 0 0 0 0 0 0 1.6484 6.6422 0.2979 C 0 0 0 0 0 0 1.3952 5.3826 0.8828 C 0 0 0 0 0 0 1.9157 4.2088 0.3061 C 0 0 0 0 0 0 2.6932 4.2844 -0.8645 C 0 0 0 0 0 0 2.9566 5.5363 -1.4515 C 0 0 0 0 0 0 2.4403 6.7100 -0.8677 C 0 0 0 0 0 0 -4.1633 5.4258 -1.2119 C 0 0 0 0 0 0 -5.1340 4.7998 -0.7938 O 0 0 0 0 0 0 -3.9557 5.5937 -2.6666 C 0 0 0 0 0 0 -2.9316 5.0969 -3.4069 C 0 0 0 0 0 0 -1.8646 4.2197 -2.9326 C 0 0 0 0 0 0 -0.7205 4.3106 -3.3681 O 0 0 0 0 0 0 -2.2845 3.2555 -2.0978 N 0 0 0 0 0 0 -1.5627 2.2606 -1.3876 C 0 0 0 0 0 0 -0.1645 2.0623 -1.4750 C 0 0 0 0 0 0 0.4720 1.0530 -0.7272 C 0 0 0 0 0 0 -0.3115 0.2314 0.1174 C 0 0 0 0 0 0 -1.7030 0.4219 0.2069 C 0 0 0 0 0 0 -2.3397 1.4378 -0.5450 C 0 0 0 0 0 0 -3.6969 1.6885 -0.5106 O 0 0 0 0 0 0 -4.5086 0.8996 0.3466 C 0 0 0 0 0 0 1.8377 0.9384 -0.8694 O 0 0 0 0 0 0 2.5156 -0.0381 -0.0932 C 0 0 0 0 0 0 -2.8351 5.4368 -4.6980 O 0 0 0 0 0 0 -3.3422 3.5167 1.4136 H 0 0 0 0 0 0 -3.1509 4.5002 2.8570 H 0 0 0 0 0 0 -4.6023 4.6541 1.8790 H 0 0 0 0 0 0 2.8185 9.1669 1.3049 H 0 0 0 0 0 0 2.9771 11.3018 2.1455 H 0 0 0 0 0 0 3.1776 13.5620 3.1251 H 0 0 0 0 0 0 1.1499 14.7681 3.9181 H 0 0 0 0 0 0 -1.0872 13.6915 3.7241 H 0 0 0 0 0 0 -1.2980 11.4281 2.7455 H 0 0 0 0 0 0 0.7967 5.3149 1.7803 H 0 0 0 0 0 0 1.7113 3.2483 0.7562 H 0 0 0 0 0 0 3.0804 3.3803 -1.3133 H 0 0 0 0 0 0 3.5501 5.5954 -2.3523 H 0 0 0 0 0 0 2.6422 7.6681 -1.3245 H 0 0 0 0 0 0 -4.7021 6.1924 -3.1662 H 0 0 0 0 0 0 -3.2772 3.2300 -1.9092 H 0 0 0 0 0 0 0.4542 2.6790 -2.1078 H 0 0 0 0 0 0 0.1312 -0.5554 0.7084 H 0 0 0 0 0 0 -2.2607 -0.2288 0.8621 H 0 0 0 0 0 0 -4.4815 -0.1534 0.0635 H 0 0 0 0 0 0 -4.2066 1.0028 1.3897 H 0 0 0 0 0 0 -5.5427 1.2358 0.2694 H 0 0 0 0 0 0 2.3835 0.1398 0.9749 H 0 0 0 0 0 0 2.1785 -1.0462 -0.3379 H 0 0 0 0 0 0 3.5835 0.0126 -0.3055 H 0 0 0 0 0 0 -1.9874 5.1112 -4.9818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 7 1 0 0 0 7 11 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 45 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 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 50 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC01629317 > 7.673 > 4.81827e-05 > 1 $$$$ ZINC01629317 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.7576 5.2249 1.1931 C 0 0 0 0 0 0 -1.6253 6.0294 0.6286 C 0 0 0 0 0 0 -0.7256 5.6582 -0.3465 C 0 0 0 0 0 0 0.3980 6.9518 -0.7027 S 0 0 0 0 0 0 -0.3706 7.9343 0.5385 C 0 0 0 0 0 0 -1.3997 7.3162 1.1271 N 0 0 0 0 0 0 0.0535 9.2366 0.8877 N 0 0 0 0 0 0 1.3259 9.6868 1.1934 C 0 0 0 0 0 0 1.2441 11.0335 1.4055 C 0 0 0 0 0 0 -0.1391 11.3376 1.2422 C 0 0 0 0 0 0 -0.8370 10.2531 0.9309 N 0 0 0 0 0 0 -0.8101 12.6416 1.3703 C 0 0 0 0 0 0 -0.0574 13.8063 1.6454 C 0 0 0 0 0 0 -0.6897 15.0593 1.7711 C 0 0 0 0 0 0 -2.0855 15.1624 1.6234 C 0 0 0 0 0 0 -2.8471 14.0110 1.3504 C 0 0 0 0 0 0 -2.2125 12.7595 1.2250 C 0 0 0 0 0 0 2.4889 8.8077 1.2462 C 0 0 0 0 0 0 2.4859 7.6453 2.0490 C 0 0 0 0 0 0 3.6061 6.7921 2.0780 C 0 0 0 0 0 0 4.7446 7.1000 1.3096 C 0 0 0 0 0 0 4.7629 8.2642 0.5183 C 0 0 0 0 0 0 3.6403 9.1150 0.4909 C 0 0 0 0 0 0 -0.6222 4.4017 -1.0940 C 0 0 0 0 0 0 -1.6011 3.6615 -1.1912 O 0 0 0 0 0 0 0.7090 4.0377 -1.6245 C 0 0 0 0 0 0 0.9352 3.2395 -2.6943 C 0 0 0 0 0 0 2.3203 2.9641 -3.0591 C 0 0 0 0 0 0 3.2758 3.0873 -2.2969 O 0 0 0 0 0 0 2.4243 2.5859 -4.3438 N 0 0 0 0 0 0 3.5573 2.1812 -5.0984 C 0 0 0 0 0 0 4.8135 1.8491 -4.5368 C 0 0 0 0 0 0 5.8880 1.4453 -5.3525 C 0 0 0 0 0 0 5.6920 1.3703 -6.7519 C 0 0 0 0 0 0 4.4421 1.6883 -7.3155 C 0 0 0 0 0 0 3.3628 2.0928 -6.4936 C 0 0 0 0 0 0 2.1058 2.4093 -6.9708 O 0 0 0 0 0 0 1.8917 2.3739 -8.3747 C 0 0 0 0 0 0 7.0738 1.1435 -4.7193 O 0 0 0 0 0 0 8.1802 0.7461 -5.5156 C 0 0 0 0 0 0 -0.0542 2.6802 -3.4177 O 0 0 0 0 0 0 -2.4091 4.2639 1.5711 H 0 0 0 0 0 0 -3.2508 5.7433 2.0158 H 0 0 0 0 0 0 -3.5121 5.0250 0.4320 H 0 0 0 0 0 0 2.0544 11.6977 1.6601 H 0 0 0 0 0 0 1.0138 13.7477 1.7620 H 0 0 0 0 0 0 -0.1031 15.9417 1.9814 H 0 0 0 0 0 0 -2.5718 16.1223 1.7200 H 0 0 0 0 0 0 -3.9189 14.0841 1.2371 H 0 0 0 0 0 0 -2.8095 11.8827 1.0169 H 0 0 0 0 0 0 1.6165 7.4033 2.6444 H 0 0 0 0 0 0 3.5918 5.9016 2.6901 H 0 0 0 0 0 0 5.6040 6.4446 1.3288 H 0 0 0 0 0 0 5.6371 8.5032 -0.0702 H 0 0 0 0 0 0 3.6578 10.0040 -0.1232 H 0 0 0 0 0 0 1.5556 4.4562 -1.0979 H 0 0 0 0 0 0 1.5885 2.6989 -4.8986 H 0 0 0 0 0 0 4.9824 1.8911 -3.4718 H 0 0 0 0 0 0 6.4852 1.0659 -7.4170 H 0 0 0 0 0 0 4.3386 1.6099 -8.3864 H 0 0 0 0 0 0 2.5489 3.0709 -8.8966 H 0 0 0 0 0 0 2.0371 1.3697 -8.7753 H 0 0 0 0 0 0 0.8643 2.6677 -8.5897 H 0 0 0 0 0 0 7.9670 -0.1720 -6.0647 H 0 0 0 0 0 0 8.4684 1.5299 -6.2174 H 0 0 0 0 0 0 9.0363 0.5518 -4.8696 H 0 0 0 0 0 0 0.2822 1.8757 -3.7849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 7 1 0 0 0 7 11 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 45 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 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 50 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC01629317 > 15.099 > 0.000115887 > 1 $$$$ ZINC01629317 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -3.0157 6.2418 2.1152 C 0 0 0 0 0 0 -1.8700 6.8380 1.3548 C 0 0 0 0 0 0 -1.1117 6.2558 0.3582 C 0 0 0 0 0 0 0.1304 7.3512 -0.2069 S 0 0 0 0 0 0 -0.4341 8.5605 0.9388 C 0 0 0 0 0 0 -1.4690 8.1391 1.6709 N 0 0 0 0 0 0 0.1487 9.8389 1.0873 N 0 0 0 0 0 0 1.4756 10.1750 1.2905 C 0 0 0 0 0 0 1.5538 11.5384 1.3100 C 0 0 0 0 0 0 0.2075 11.9765 1.1432 C 0 0 0 0 0 0 -0.6200 10.9483 1.0102 N 0 0 0 0 0 0 -0.3074 13.3550 1.1023 C 0 0 0 0 0 0 0.5811 14.4507 1.1964 C 0 0 0 0 0 0 0.0987 15.7741 1.1590 C 0 0 0 0 0 0 -1.2811 16.0180 1.0274 C 0 0 0 0 0 0 -2.1768 14.9368 0.9336 C 0 0 0 0 0 0 -1.6920 13.6145 0.9711 C 0 0 0 0 0 0 2.5355 9.1833 1.4384 C 0 0 0 0 0 0 2.4287 8.1384 2.3834 C 0 0 0 0 0 0 3.4542 7.1817 2.5128 C 0 0 0 0 0 0 4.6017 7.2666 1.7018 C 0 0 0 0 0 0 4.7231 8.3113 0.7659 C 0 0 0 0 0 0 3.6951 9.2661 0.6388 C 0 0 0 0 0 0 -1.2091 4.9340 -0.2047 C 0 0 0 0 0 0 -2.4851 4.5192 -0.2776 O 0 0 0 0 0 0 -0.1411 4.2227 -0.6520 C 0 0 0 0 0 0 -0.0411 2.8642 -1.2502 C 0 0 0 0 0 0 -1.2826 1.9586 -1.4547 C 0 0 0 0 0 0 -2.3854 2.3940 -1.7871 O 0 0 0 0 0 0 -0.9702 0.6714 -1.2428 N 0 0 0 0 0 0 -1.7720 -0.4992 -1.2902 C 0 0 0 0 0 0 -3.1776 -0.4936 -1.4584 C 0 0 0 0 0 0 -3.9088 -1.6966 -1.4899 C 0 0 0 0 0 0 -3.2148 -2.9213 -1.3477 C 0 0 0 0 0 0 -1.8182 -2.9338 -1.1748 C 0 0 0 0 0 0 -1.0846 -1.7234 -1.1426 C 0 0 0 0 0 0 0.2839 -1.6563 -0.9703 O 0 0 0 0 0 0 1.0093 -2.8725 -0.8626 C 0 0 0 0 0 0 -5.2724 -1.5937 -1.6579 O 0 0 0 0 0 0 -6.0364 -2.7895 -1.7095 C 0 0 0 0 0 0 1.0650 2.4096 -1.5538 O 0 0 0 0 0 0 -2.7831 5.2317 2.4514 H 0 0 0 0 0 0 -3.2656 6.8325 2.9968 H 0 0 0 0 0 0 -3.9086 6.1863 1.4927 H 0 0 0 0 0 0 2.4434 12.1327 1.4445 H 0 0 0 0 0 0 1.6425 14.2842 1.2977 H 0 0 0 0 0 0 0.7882 16.6027 1.2317 H 0 0 0 0 0 0 -1.6524 17.0322 0.9989 H 0 0 0 0 0 0 -3.2370 15.1181 0.8331 H 0 0 0 0 0 0 -2.3911 12.7932 0.8993 H 0 0 0 0 0 0 1.5535 8.0695 3.0145 H 0 0 0 0 0 0 3.3608 6.3848 3.2366 H 0 0 0 0 0 0 5.3899 6.5337 1.8005 H 0 0 0 0 0 0 5.6045 8.3806 0.1447 H 0 0 0 0 0 0 3.7923 10.0638 -0.0837 H 0 0 0 0 0 0 0.8246 4.6953 -0.5573 H 0 0 0 0 0 0 0.0153 0.5080 -1.0729 H 0 0 0 0 0 0 -3.7293 0.4271 -1.5652 H 0 0 0 0 0 0 -3.7319 -3.8682 -1.3653 H 0 0 0 0 0 0 -1.3331 -3.8912 -1.0670 H 0 0 0 0 0 0 0.7011 -3.4445 0.0136 H 0 0 0 0 0 0 0.8930 -3.4872 -1.7563 H 0 0 0 0 0 0 2.0706 -2.6496 -0.7530 H 0 0 0 0 0 0 -5.7319 -3.4215 -2.5448 H 0 0 0 0 0 0 -5.9566 -3.3540 -0.7796 H 0 0 0 0 0 0 -7.0873 -2.5384 -1.8528 H 0 0 0 0 0 0 -2.5424 3.7390 -0.8287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 7 1 0 0 0 7 11 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 45 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 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 50 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 26 2 0 0 0 24 25 1 0 0 0 25 67 1 0 0 0 26 56 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01629317 > 39.7266 > 6.95425e-05 > 1 $$$$ ZINC01629317 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -4.7399 6.6393 -0.9408 C 0 0 0 0 0 0 -3.2953 7.0211 -1.0681 C 0 0 0 0 0 0 -2.4198 6.6998 -2.0825 C 0 0 0 0 0 0 -0.8467 7.4151 -1.8159 S 0 0 0 0 0 0 -1.4145 8.0361 -0.2719 C 0 0 0 0 0 0 -2.7022 7.7631 -0.0424 N 0 0 0 0 0 0 -0.5893 8.7210 0.6457 N 0 0 0 0 0 0 0.6272 8.3255 1.1697 C 0 0 0 0 0 0 1.0764 9.3370 1.9695 C 0 0 0 0 0 0 0.0463 10.3218 1.9104 C 0 0 0 0 0 0 -0.9427 9.9389 1.1122 N 0 0 0 0 0 0 -0.0129 11.6243 2.5938 C 0 0 0 0 0 0 1.0720 12.0624 3.3874 C 0 0 0 0 0 0 1.0252 13.3068 4.0469 C 0 0 0 0 0 0 -0.1099 14.1291 3.9208 C 0 0 0 0 0 0 -1.1973 13.7050 3.1348 C 0 0 0 0 0 0 -1.1481 12.4605 2.4763 C 0 0 0 0 0 0 1.2397 7.0409 0.8496 C 0 0 0 0 0 0 0.5442 5.8305 1.0691 C 0 0 0 0 0 0 1.1303 4.5960 0.7287 C 0 0 0 0 0 0 2.4210 4.5632 0.1682 C 0 0 0 0 0 0 3.1268 5.7627 -0.0419 C 0 0 0 0 0 0 2.5390 6.9954 0.3027 C 0 0 0 0 0 0 -2.6522 5.9119 -3.2981 C 0 0 0 0 0 0 -3.7937 5.6991 -3.7018 O 0 0 0 0 0 0 -1.4794 5.3583 -4.1183 C 0 0 0 0 0 0 -0.6305 4.3743 -3.3043 C 0 0 0 0 0 0 -1.3293 3.1552 -2.6610 C 0 0 0 0 0 0 -2.4598 2.7936 -2.9814 O 0 0 0 0 0 0 -0.5388 2.5779 -1.7441 N 0 0 0 0 0 0 -0.7882 1.4639 -0.9010 C 0 0 0 0 0 0 -2.0868 0.9884 -0.6010 C 0 0 0 0 0 0 -2.2770 -0.1071 0.2627 C 0 0 0 0 0 0 -1.1424 -0.7286 0.8354 C 0 0 0 0 0 0 0.1515 -0.2549 0.5485 C 0 0 0 0 0 0 0.3409 0.8470 -0.3202 C 0 0 0 0 0 0 1.5779 1.3691 -0.6406 O 0 0 0 0 0 0 2.7341 0.6948 -0.1646 C 0 0 0 0 0 0 -3.5766 -0.4992 0.4972 O 0 0 0 0 0 0 -3.8004 -1.6143 1.3472 C 0 0 0 0 0 0 0.5852 4.5564 -3.1817 O 0 0 0 0 0 0 -4.8691 5.5584 -1.0013 H 0 0 0 0 0 0 -5.1629 6.9682 0.0088 H 0 0 0 0 0 0 -5.3350 7.0864 -1.7372 H 0 0 0 0 0 0 1.9980 9.3582 2.5288 H 0 0 0 0 0 0 1.9513 11.4464 3.4961 H 0 0 0 0 0 0 1.8610 13.6303 4.6502 H 0 0 0 0 0 0 -0.1473 15.0833 4.4262 H 0 0 0 0 0 0 -2.0716 14.3318 3.0354 H 0 0 0 0 0 0 -1.9910 12.1461 1.8772 H 0 0 0 0 0 0 -0.4482 5.8495 1.4980 H 0 0 0 0 0 0 0.5904 3.6751 0.8986 H 0 0 0 0 0 0 2.8725 3.6191 -0.0988 H 0 0 0 0 0 0 4.1179 5.7381 -0.4715 H 0 0 0 0 0 0 3.0818 7.9140 0.1314 H 0 0 0 0 0 0 -0.8584 6.1789 -4.4738 H 0 0 0 0 0 0 0.4010 2.9558 -1.7094 H 0 0 0 0 0 0 -2.9646 1.4568 -1.0199 H 0 0 0 0 0 0 -1.2377 -1.5702 1.5039 H 0 0 0 0 0 0 0.9847 -0.7571 1.0143 H 0 0 0 0 0 0 2.7899 0.7222 0.9245 H 0 0 0 0 0 0 2.7616 -0.3418 -0.5037 H 0 0 0 0 0 0 3.6246 1.1899 -0.5516 H 0 0 0 0 0 0 -3.3348 -2.5177 0.9510 H 0 0 0 0 0 0 -3.4296 -1.4275 2.3559 H 0 0 0 0 0 0 -4.8718 -1.8011 1.4199 H 0 0 0 0 0 0 -1.8707 4.8393 -4.9927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 7 1 0 0 0 7 11 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 45 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 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 50 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 26 67 1 0 0 0 26 56 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 39 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01629317 > 3.6636 > 7.39035e-05 > 1 $$$$ ZINC01630301 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 2.3915 8.8655 1.1243 C 0 0 0 0 0 0 3.1458 8.1295 0.0065 C 0 0 0 0 0 0 3.8355 9.1123 -0.9535 C 0 0 0 0 0 0 4.1362 7.1102 0.5839 C 0 0 0 0 0 0 5.2290 7.5940 1.3352 C 0 0 0 0 0 0 6.1632 6.7099 1.8970 C 0 0 0 0 0 0 6.0211 5.3270 1.7036 C 0 0 0 0 0 0 4.9437 4.8057 0.9546 C 0 0 0 0 0 0 3.9793 5.7053 0.4124 C 0 0 0 0 0 0 2.8840 5.2334 -0.3500 N 0 0 0 0 0 0 1.7880 4.6331 0.1379 C 0 0 0 0 0 0 1.6587 4.1926 1.2805 O 0 0 0 0 0 0 0.6875 4.5261 -0.9412 C 0 0 0 0 0 0 0.7369 5.2583 -1.9385 O 0 0 0 0 0 0 -0.3944 3.5517 -0.6790 C 0 0 0 0 0 0 -1.3359 3.1682 -1.5683 C 0 0 0 0 0 0 -1.5014 3.5782 -3.0301 C 0 0 0 0 0 0 -2.1863 4.9551 -3.2052 C 0 0 2 0 0 0 -1.7058 5.5994 -2.4740 H 0 0 0 0 0 0 -3.6548 5.0042 -2.7684 C 0 0 0 0 0 0 -4.1312 6.1561 -2.1030 C 0 0 0 0 0 0 -5.4698 6.2347 -1.6732 C 0 0 0 0 0 0 -6.3492 5.1618 -1.9082 C 0 0 0 0 0 0 -5.8885 4.0129 -2.5771 C 0 0 0 0 0 0 -4.5494 3.9339 -3.0048 C 0 0 0 0 0 0 -1.9064 5.5862 -4.5817 C 0 0 0 0 0 0 -1.0874 6.6527 -4.7533 C 0 0 0 0 0 0 -0.9096 7.2863 -6.0643 C 0 0 0 0 0 0 -0.0810 8.4112 -6.2789 C 0 0 0 0 0 0 0.0310 8.9733 -7.5655 C 0 0 0 0 0 0 -0.6847 8.4148 -8.6415 C 0 0 0 0 0 0 -1.5107 7.2943 -8.4288 C 0 0 0 0 0 0 -1.6252 6.7287 -7.1428 C 0 0 0 0 0 0 -2.4309 5.6276 -6.9725 O 0 0 0 0 0 0 -2.5900 4.9806 -5.7767 C 0 0 0 0 0 0 -3.2327 3.9330 -5.7299 O 0 0 0 0 0 0 -0.3722 7.2034 -3.7551 O 0 0 0 0 0 0 -2.2943 2.2991 -1.2207 O 0 0 0 0 0 0 4.8765 3.2879 0.7516 C 0 0 0 0 0 0 6.1246 2.7557 0.0280 C 0 0 0 0 0 0 4.6424 2.5546 2.0815 C 0 0 0 0 0 0 1.6504 9.5520 0.7143 H 0 0 0 0 0 0 1.8651 8.1583 1.7666 H 0 0 0 0 0 0 3.0653 9.4455 1.7551 H 0 0 0 0 0 0 2.3857 7.6240 -0.5859 H 0 0 0 0 0 0 4.3351 8.5795 -1.7633 H 0 0 0 0 0 0 3.1118 9.7911 -1.4055 H 0 0 0 0 0 0 4.5836 9.7223 -0.4475 H 0 0 0 0 0 0 5.3544 8.6549 1.4917 H 0 0 0 0 0 0 6.9927 7.0930 2.4734 H 0 0 0 0 0 0 6.7536 4.6615 2.1353 H 0 0 0 0 0 0 2.7654 5.6041 -1.2828 H 0 0 0 0 0 0 -0.4279 3.1282 0.3155 H 0 0 0 0 0 0 -0.5063 3.6122 -3.4753 H 0 0 0 0 0 0 -2.0168 2.8021 -3.5966 H 0 0 0 0 0 0 -3.4711 6.9911 -1.9169 H 0 0 0 0 0 0 -5.8228 7.1200 -1.1645 H 0 0 0 0 0 0 -7.3774 5.2226 -1.5819 H 0 0 0 0 0 0 -6.5655 3.1933 -2.7702 H 0 0 0 0 0 0 -4.2306 3.0499 -3.5361 H 0 0 0 0 0 0 0.4698 8.8501 -5.4598 H 0 0 0 0 0 0 0.6650 9.8338 -7.7253 H 0 0 0 0 0 0 -0.6008 8.8445 -9.6293 H 0 0 0 0 0 0 -2.0586 6.8642 -9.2546 H 0 0 0 0 0 0 -0.3479 6.5898 -3.0305 H 0 0 0 0 0 0 -2.9680 2.3299 -1.8850 H 0 0 0 0 0 0 4.0372 3.0379 0.1071 H 0 0 0 0 0 0 6.2602 3.2564 -0.9311 H 0 0 0 0 0 0 7.0323 2.9061 0.6121 H 0 0 0 0 0 0 6.0362 1.6872 -0.1692 H 0 0 0 0 0 0 3.7276 2.9056 2.5608 H 0 0 0 0 0 0 4.5385 1.4807 1.9265 H 0 0 0 0 0 0 5.4623 2.7108 2.7823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 51 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 10 52 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 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01630301 > 18_R_26_20_17_19 > 46.2554 > 9.07813e-05 > 1 > 18_R_26_20_17_19 $$$$ ZINC01630301 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 2.5627 9.0472 0.2794 C 0 0 0 0 0 0 3.4210 8.0614 -0.5274 C 0 0 0 0 0 0 4.2695 8.7845 -1.5862 C 0 0 0 0 0 0 4.2828 7.1937 0.3982 C 0 0 0 0 0 0 5.3065 7.8214 1.1404 C 0 0 0 0 0 0 6.1209 7.0811 2.0114 C 0 0 0 0 0 0 5.9269 5.6971 2.1430 C 0 0 0 0 0 0 4.9150 5.0339 1.4152 C 0 0 0 0 0 0 4.0698 5.7946 0.5551 C 0 0 0 0 0 0 3.0425 5.1732 -0.1949 N 0 0 0 0 0 0 1.8614 4.7540 0.2826 C 0 0 0 0 0 0 1.5703 4.6434 1.4755 O 0 0 0 0 0 0 0.8984 4.3762 -0.8673 C 0 0 0 0 0 0 1.2248 4.6215 -2.0345 O 0 0 0 0 0 0 -0.3716 3.7296 -0.4595 C 0 0 0 0 0 0 -1.3408 3.2970 -1.2947 C 0 0 0 0 0 0 -2.6376 2.6379 -0.8468 C 0 0 0 0 0 0 -2.7475 1.1427 -1.2526 C 0 0 2 0 0 0 -1.7349 0.7673 -1.1055 H 0 0 0 0 0 0 -3.0534 0.9434 -2.7364 C 0 0 0 0 0 0 -2.1922 0.1517 -3.5270 C 0 0 0 0 0 0 -2.4490 -0.0288 -4.8996 C 0 0 0 0 0 0 -3.5712 0.5796 -5.4925 C 0 0 0 0 0 0 -4.4369 1.3671 -4.7105 C 0 0 0 0 0 0 -4.1797 1.5482 -3.3381 C 0 0 0 0 0 0 -3.6412 0.2672 -0.3498 C 0 0 0 0 0 0 -3.2484 -0.9550 0.0834 C 0 0 0 0 0 0 -4.0949 -1.7885 0.9452 C 0 0 0 0 0 0 -3.7203 -3.0692 1.4178 C 0 0 0 0 0 0 -4.5958 -3.8018 2.2430 C 0 0 0 0 0 0 -5.8452 -3.2617 2.6004 C 0 0 0 0 0 0 -6.2180 -1.9875 2.1327 C 0 0 0 0 0 0 -5.3465 -1.2495 1.3070 C 0 0 0 0 0 0 -5.7445 -0.0077 0.8722 O 0 0 0 0 0 0 -4.9875 0.7974 0.0643 C 0 0 0 0 0 0 -5.4279 1.8914 -0.2846 O 0 0 0 0 0 0 -2.0651 -1.4928 -0.2588 O 0 0 0 0 0 0 -1.3032 3.3916 -2.6327 O 0 0 0 0 0 0 4.7853 3.5157 1.5812 C 0 0 0 0 0 0 6.0776 2.7871 1.1767 C 0 0 0 0 0 0 4.3529 3.1437 3.0081 C 0 0 0 0 0 0 1.9119 9.6293 -0.3735 H 0 0 0 0 0 0 1.9266 8.5154 0.9883 H 0 0 0 0 0 0 3.1752 9.7481 0.8466 H 0 0 0 0 0 0 2.7237 7.4391 -1.0853 H 0 0 0 0 0 0 4.8470 8.0710 -2.1750 H 0 0 0 0 0 0 3.6385 9.3440 -2.2772 H 0 0 0 0 0 0 4.9700 9.4900 -1.1398 H 0 0 0 0 0 0 5.4695 8.8849 1.0502 H 0 0 0 0 0 0 6.8983 7.5746 2.5764 H 0 0 0 0 0 0 6.5674 5.1413 2.8111 H 0 0 0 0 0 0 3.0593 5.2640 -1.2028 H 0 0 0 0 0 0 -0.5194 3.6001 0.6030 H 0 0 0 0 0 0 -2.6757 2.7104 0.2413 H 0 0 0 0 0 0 -3.4806 3.2283 -1.2067 H 0 0 0 0 0 0 -1.3270 -0.3214 -3.0843 H 0 0 0 0 0 0 -1.7837 -0.6342 -5.4981 H 0 0 0 0 0 0 -3.7686 0.4416 -6.5457 H 0 0 0 0 0 0 -5.3004 1.8332 -5.1628 H 0 0 0 0 0 0 -4.8571 2.1559 -2.7555 H 0 0 0 0 0 0 -2.7691 -3.5110 1.1642 H 0 0 0 0 0 0 -4.3092 -4.7799 2.6033 H 0 0 0 0 0 0 -6.5179 -3.8227 3.2334 H 0 0 0 0 0 0 -7.1768 -1.5718 2.4076 H 0 0 0 0 0 0 -2.0327 -2.3643 0.1019 H 0 0 0 0 0 0 -2.0289 2.8905 -2.9835 H 0 0 0 0 0 0 4.0154 3.1357 0.9138 H 0 0 0 0 0 0 6.3541 3.0299 0.1502 H 0 0 0 0 0 0 6.9170 3.0537 1.8184 H 0 0 0 0 0 0 5.9514 1.7058 1.2353 H 0 0 0 0 0 0 3.4091 3.6272 3.2637 H 0 0 0 0 0 0 4.2072 2.0682 3.1080 H 0 0 0 0 0 0 5.0911 3.4493 3.7492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 51 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 10 52 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 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01630301 > 18_R_26_20_17_19 > 52.1112 > 7.31793e-05 > 1 > 18_R_26_20_17_19 $$$$ ZINC01630301 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 4.0372 4.3343 -5.0003 C 0 0 0 0 0 0 4.0717 5.4179 -3.9102 C 0 0 0 0 0 0 5.5156 5.8192 -3.5662 C 0 0 0 0 0 0 3.2273 6.6363 -4.2999 C 0 0 0 0 0 0 3.6349 7.3874 -5.4234 C 0 0 0 0 0 0 2.9566 8.5585 -5.7940 C 0 0 0 0 0 0 1.8594 9.0009 -5.0393 C 0 0 0 0 0 0 1.4052 8.2631 -3.9231 C 0 0 0 0 0 0 2.0817 7.0605 -3.5634 C 0 0 0 0 0 0 1.6169 6.3572 -2.4212 N 0 0 0 0 0 0 1.0015 5.1646 -2.4139 C 0 0 0 0 0 0 1.1370 4.3455 -3.3173 O 0 0 0 0 0 0 0.2064 4.9900 -1.1902 C 0 0 0 0 0 0 0.3316 5.9177 -0.2190 O 0 0 0 0 0 0 -0.6507 3.9590 -0.9706 C 0 0 0 0 0 0 -1.0219 2.8317 -1.8605 C 0 0 0 0 0 0 -1.5306 3.0382 -3.2967 C 0 0 0 0 0 0 -2.2852 4.3639 -3.5782 C 0 0 2 0 0 0 -1.6383 5.1551 -3.2156 H 0 0 0 0 0 0 -3.5656 4.5877 -2.7696 C 0 0 0 0 0 0 -3.9530 5.9104 -2.4614 C 0 0 0 0 0 0 -5.1164 6.1579 -1.7077 C 0 0 0 0 0 0 -5.9047 5.0826 -1.2569 C 0 0 0 0 0 0 -5.5296 3.7612 -1.5641 C 0 0 0 0 0 0 -4.3660 3.5138 -2.3173 C 0 0 0 0 0 0 -2.4415 4.6045 -5.0886 C 0 0 0 0 0 0 -1.7278 5.5425 -5.7536 C 0 0 0 0 0 0 -1.8485 5.7326 -7.2013 C 0 0 0 0 0 0 -1.1251 6.7079 -7.9274 C 0 0 0 0 0 0 -1.3038 6.8263 -9.3195 C 0 0 0 0 0 0 -2.2049 5.9768 -9.9890 C 0 0 0 0 0 0 -2.9293 5.0104 -9.2653 C 0 0 0 0 0 0 -2.7554 4.8865 -7.8723 C 0 0 0 0 0 0 -3.4813 3.9326 -7.1966 O 0 0 0 0 0 0 -3.3807 3.7115 -5.8472 C 0 0 0 0 0 0 -4.0225 2.8019 -5.3242 O 0 0 0 0 0 0 -0.8255 6.3226 -5.1385 O 0 0 0 0 0 0 -0.9739 1.6786 -1.4388 O 0 0 0 0 0 0 0.2028 8.7727 -3.1116 C 0 0 0 0 0 0 0.6723 9.5899 -1.8989 C 0 0 0 0 0 0 -0.8288 9.5668 -3.9359 C 0 0 0 0 0 0 4.5870 3.4466 -4.6875 H 0 0 0 0 0 0 3.0122 4.0250 -5.2076 H 0 0 0 0 0 0 4.4736 4.6816 -5.9364 H 0 0 0 0 0 0 3.6735 4.9669 -3.0044 H 0 0 0 0 0 0 5.5317 6.5581 -2.7644 H 0 0 0 0 0 0 6.0903 4.9566 -3.2284 H 0 0 0 0 0 0 6.0377 6.2460 -4.4222 H 0 0 0 0 0 0 4.4933 7.0759 -5.9998 H 0 0 0 0 0 0 3.2940 9.1301 -6.6466 H 0 0 0 0 0 0 1.3799 9.9215 -5.3323 H 0 0 0 0 0 0 1.3852 6.9066 -1.6070 H 0 0 0 0 0 0 -1.1618 3.9195 -0.0213 H 0 0 0 0 0 0 -0.6769 2.9513 -3.9665 H 0 0 0 0 0 0 -2.1679 2.1909 -3.5474 H 0 0 0 0 0 0 -3.3572 6.7433 -2.8072 H 0 0 0 0 0 0 -5.4069 7.1729 -1.4791 H 0 0 0 0 0 0 -6.8003 5.2700 -0.6825 H 0 0 0 0 0 0 -6.1375 2.9334 -1.2286 H 0 0 0 0 0 0 -4.1056 2.4920 -2.5536 H 0 0 0 0 0 0 -0.4336 7.3765 -7.4368 H 0 0 0 0 0 0 -0.7503 7.5703 -9.8747 H 0 0 0 0 0 0 -2.3429 6.0665 -11.0570 H 0 0 0 0 0 0 -3.6226 4.3599 -9.7787 H 0 0 0 0 0 0 -0.2135 6.6360 -5.7877 H 0 0 0 0 0 0 -0.2155 5.6534 0.5056 H 0 0 0 0 0 0 -0.3461 7.9064 -2.7415 H 0 0 0 0 0 0 1.3279 9.0057 -1.2532 H 0 0 0 0 0 0 1.2258 10.4757 -2.2126 H 0 0 0 0 0 0 -0.1723 9.9216 -1.2944 H 0 0 0 0 0 0 -1.1582 9.0047 -4.8098 H 0 0 0 0 0 0 -1.7155 9.7799 -3.3384 H 0 0 0 0 0 0 -0.4390 10.5262 -4.2751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 51 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 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 66 1 0 0 0 15 53 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 65 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01630301 > 18_R_26_20_17_19 > 26.1916 > 9.77372e-05 > 1 > 18_R_26_20_17_19 $$$$ ZINC01630301 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 1.1183 8.0659 -0.3464 C 0 0 0 0 0 0 2.3994 7.5834 -1.0414 C 0 0 0 0 0 0 3.0048 8.6785 -1.9374 C 0 0 0 0 0 0 3.3991 7.0318 -0.0156 C 0 0 0 0 0 0 4.1568 7.9396 0.7565 C 0 0 0 0 0 0 5.0684 7.4779 1.7196 C 0 0 0 0 0 0 5.2338 6.0987 1.9245 C 0 0 0 0 0 0 4.4862 5.1616 1.1793 C 0 0 0 0 0 0 3.5481 5.6349 0.2181 C 0 0 0 0 0 0 2.7738 4.7306 -0.5467 N 0 0 0 0 0 0 1.6417 4.1408 -0.1396 C 0 0 0 0 0 0 1.2982 4.0830 1.0395 O 0 0 0 0 0 0 0.8923 3.5920 -1.2666 C 0 0 0 0 0 0 1.4319 3.6560 -2.5033 O 0 0 0 0 0 0 -0.3248 3.0539 -1.0125 C 0 0 0 0 0 0 -1.2719 2.5521 -2.0236 C 0 0 0 0 0 0 -1.4840 3.3179 -3.3396 C 0 0 0 0 0 0 -1.6986 4.8507 -3.1693 C 0 0 2 0 0 0 -0.8360 5.1861 -2.6000 H 0 0 0 0 0 0 -2.8891 5.2326 -2.2910 C 0 0 0 0 0 0 -2.7417 6.2599 -1.3329 C 0 0 0 0 0 0 -3.8221 6.6256 -0.5073 C 0 0 0 0 0 0 -5.0601 5.9682 -0.6352 C 0 0 0 0 0 0 -5.2160 4.9458 -1.5900 C 0 0 0 0 0 0 -4.1357 4.5791 -2.4151 C 0 0 0 0 0 0 -1.6558 5.6525 -4.4842 C 0 0 0 0 0 0 -0.8290 6.7106 -4.6666 C 0 0 0 0 0 0 -0.8105 7.4794 -5.9163 C 0 0 0 0 0 0 0.0449 8.5830 -6.1501 C 0 0 0 0 0 0 -0.0056 9.2677 -7.3800 C 0 0 0 0 0 0 -0.9057 8.8551 -8.3801 C 0 0 0 0 0 0 -1.7535 7.7552 -8.1505 C 0 0 0 0 0 0 -1.7076 7.0657 -6.9225 C 0 0 0 0 0 0 -2.5438 5.9900 -6.7388 O 0 0 0 0 0 0 -2.5792 5.2372 -5.5961 C 0 0 0 0 0 0 -3.3351 4.2704 -5.5266 O 0 0 0 0 0 0 0.0096 7.1460 -3.7109 O 0 0 0 0 0 0 -1.8920 1.5066 -1.8549 O 0 0 0 0 0 0 4.7165 3.6703 1.4458 C 0 0 0 0 0 0 6.1774 3.2648 1.1894 C 0 0 0 0 0 0 4.2632 3.2806 2.8611 C 0 0 0 0 0 0 0.3815 8.4189 -1.0680 H 0 0 0 0 0 0 0.6586 7.2564 0.2227 H 0 0 0 0 0 0 1.3239 8.8802 0.3489 H 0 0 0 0 0 0 2.1060 6.7895 -1.7261 H 0 0 0 0 0 0 3.9085 8.3206 -2.4319 H 0 0 0 0 0 0 2.3020 8.9781 -2.7143 H 0 0 0 0 0 0 3.2642 9.5764 -1.3772 H 0 0 0 0 0 0 4.0370 9.0041 0.6271 H 0 0 0 0 0 0 5.6398 8.1828 2.3058 H 0 0 0 0 0 0 5.9384 5.7607 2.6694 H 0 0 0 0 0 0 2.8956 4.7331 -1.5479 H 0 0 0 0 0 0 -0.6813 2.9914 0.0075 H 0 0 0 0 0 0 -0.6381 3.1272 -3.9971 H 0 0 0 0 0 0 -2.3442 2.8649 -3.8303 H 0 0 0 0 0 0 -1.7970 6.7732 -1.2236 H 0 0 0 0 0 0 -3.7004 7.4093 0.2262 H 0 0 0 0 0 0 -5.8893 6.2464 -0.0010 H 0 0 0 0 0 0 -6.1648 4.4386 -1.6900 H 0 0 0 0 0 0 -4.2762 3.7909 -3.1409 H 0 0 0 0 0 0 0.7487 8.9232 -5.4063 H 0 0 0 0 0 0 0.6468 10.1111 -7.5582 H 0 0 0 0 0 0 -0.9459 9.3798 -9.3241 H 0 0 0 0 0 0 -2.4428 7.4364 -8.9193 H 0 0 0 0 0 0 0.3963 7.9500 -4.0200 H 0 0 0 0 0 0 0.8779 3.1668 -3.0911 H 0 0 0 0 0 0 4.1193 3.0767 0.7567 H 0 0 0 0 0 0 6.4754 3.5123 0.1702 H 0 0 0 0 0 0 6.8668 3.7660 1.8685 H 0 0 0 0 0 0 6.3129 2.1909 1.3194 H 0 0 0 0 0 0 3.2104 3.5254 3.0089 H 0 0 0 0 0 0 4.3763 2.2098 3.0306 H 0 0 0 0 0 0 4.8344 3.8013 3.6294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 51 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 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 66 1 0 0 0 15 53 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 65 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01630301 > 18_R_26_20_17_19 > 27.8047 > 7.14066e-05 > 1 > 18_R_26_20_17_19 $$$$ ZINC01630301 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 3.4345 9.0032 2.4044 C 0 0 0 0 0 0 3.6475 8.5587 0.9494 C 0 0 0 0 0 0 4.3693 9.6389 0.1273 C 0 0 0 0 0 0 4.3780 7.2121 0.8836 C 0 0 0 0 0 0 5.7098 7.1514 1.3476 C 0 0 0 0 0 0 6.4251 5.9439 1.3249 C 0 0 0 0 0 0 5.8183 4.7808 0.8255 C 0 0 0 0 0 0 4.4902 4.8035 0.3472 C 0 0 0 0 0 0 3.7569 6.0251 0.4017 C 0 0 0 0 0 0 2.4241 6.0929 -0.0692 N 0 0 0 0 0 0 1.3461 5.6134 0.5677 C 0 0 0 0 0 0 1.3546 4.9444 1.5990 O 0 0 0 0 0 0 0.0517 5.9669 -0.1850 C 0 0 0 0 0 0 -0.0078 6.9104 -0.9840 O 0 0 0 0 0 0 -1.1530 5.0572 0.0423 C 0 0 0 0 0 0 -1.0429 3.8354 -0.8708 C 0 0 0 0 0 0 -0.9698 4.0326 -2.3927 C 0 0 0 0 0 0 -1.9752 5.0594 -2.9793 C 0 0 2 0 0 0 -1.8620 5.9679 -2.3979 H 0 0 0 0 0 0 -3.4558 4.7275 -2.7739 C 0 0 0 0 0 0 -4.3910 5.7852 -2.7244 C 0 0 0 0 0 0 -5.7601 5.5216 -2.5275 C 0 0 0 0 0 0 -6.2080 4.1958 -2.3807 C 0 0 0 0 0 0 -5.2853 3.1347 -2.4353 C 0 0 0 0 0 0 -3.9163 3.3978 -2.6319 C 0 0 0 0 0 0 -1.6175 5.4376 -4.4250 C 0 0 0 0 0 0 -1.0989 6.6417 -4.7699 C 0 0 0 0 0 0 -0.8139 6.9822 -6.1683 C 0 0 0 0 0 0 -0.2820 8.2281 -6.5723 C 0 0 0 0 0 0 -0.0427 8.4879 -7.9358 C 0 0 0 0 0 0 -0.3344 7.5051 -8.9005 C 0 0 0 0 0 0 -0.8643 6.2636 -8.4998 C 0 0 0 0 0 0 -1.1051 5.9995 -7.1363 C 0 0 0 0 0 0 -1.6135 4.7726 -6.7797 O 0 0 0 0 0 0 -1.8578 4.3993 -5.4861 C 0 0 0 0 0 0 -2.2194 3.2513 -5.2348 O 0 0 0 0 0 0 -0.8030 7.6086 -3.8793 O 0 0 0 0 0 0 -0.9952 2.7048 -0.3946 O 0 0 0 0 0 0 3.9049 3.5031 -0.2168 C 0 0 0 0 0 0 4.7363 2.9653 -1.3934 C 0 0 0 0 0 0 3.7349 2.4437 0.8826 C 0 0 0 0 0 0 2.8694 9.9341 2.4543 H 0 0 0 0 0 0 2.8765 8.2493 2.9614 H 0 0 0 0 0 0 4.3802 9.1628 2.9226 H 0 0 0 0 0 0 2.6545 8.4694 0.5132 H 0 0 0 0 0 0 4.4822 9.3274 -0.9115 H 0 0 0 0 0 0 3.8081 10.5737 0.1303 H 0 0 0 0 0 0 5.3637 9.8546 0.5180 H 0 0 0 0 0 0 6.1920 8.0364 1.7349 H 0 0 0 0 0 0 7.4418 5.9098 1.6887 H 0 0 0 0 0 0 6.3848 3.8617 0.8105 H 0 0 0 0 0 0 2.2276 6.7174 -0.8386 H 0 0 0 0 0 0 -1.1772 4.7304 1.0823 H 0 0 0 0 0 0 0.0468 4.3451 -2.6307 H 0 0 0 0 0 0 -1.0971 3.0611 -2.8705 H 0 0 0 0 0 0 -4.0648 6.8089 -2.8409 H 0 0 0 0 0 0 -6.4685 6.3367 -2.4922 H 0 0 0 0 0 0 -7.2585 3.9913 -2.2324 H 0 0 0 0 0 0 -5.6268 2.1148 -2.3316 H 0 0 0 0 0 0 -3.2323 2.5629 -2.6840 H 0 0 0 0 0 0 -0.0571 8.9915 -5.8417 H 0 0 0 0 0 0 0.3633 9.4420 -8.2405 H 0 0 0 0 0 0 -0.1521 7.7023 -9.9472 H 0 0 0 0 0 0 -1.0868 5.5086 -9.2400 H 0 0 0 0 0 0 -0.9278 7.2769 -3.0009 H 0 0 0 0 0 0 -2.0801 5.5938 -0.1524 H 0 0 0 0 0 0 2.9140 3.6879 -0.6244 H 0 0 0 0 0 0 4.8215 3.7121 -2.1832 H 0 0 0 0 0 0 5.7451 2.6866 -1.0897 H 0 0 0 0 0 0 4.2708 2.0800 -1.8275 H 0 0 0 0 0 0 3.0988 2.8175 1.6860 H 0 0 0 0 0 0 3.2670 1.5403 0.4908 H 0 0 0 0 0 0 4.6899 2.1588 1.3238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 51 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 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 66 1 0 0 0 15 53 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 35 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 65 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC01630301 > 18_R_26_20_17_19 > 23.9041 > 5.08113e-05 > 1 > 18_R_26_20_17_19 $$$$ ZINC01649346 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.3160 4.5271 8.8899 C 0 0 0 0 0 0 1.2835 3.9384 7.6108 C 0 0 0 0 0 0 0.1004 3.3335 7.1438 C 0 0 0 0 0 0 -1.0545 3.3139 7.9533 C 0 0 0 0 0 0 -1.0182 3.9036 9.2347 C 0 0 0 0 0 0 0.1650 4.5092 9.7018 C 0 0 0 0 0 0 -2.3276 2.6596 7.4416 C 0 0 0 0 0 0 -2.1914 1.1580 7.2724 C 0 0 0 0 0 0 -1.9779 0.3294 8.3935 C 0 0 0 0 0 0 -1.8932 -1.0669 8.2314 C 0 0 0 0 0 0 -2.0236 -1.6379 6.9504 C 0 0 0 0 0 0 -2.2389 -0.8159 5.8252 C 0 0 0 0 0 0 -2.3071 0.5821 5.9905 C 0 0 0 0 0 0 -2.3197 -1.3741 4.6048 N 0 0 0 0 0 0 -3.3278 -1.5755 3.6572 C 0 0 0 0 0 0 -3.1231 -2.2979 2.5927 N 0 0 0 0 0 0 -1.8658 -2.8746 2.4018 C 0 0 0 0 0 0 -0.8272 -2.1444 1.7873 C 0 0 0 0 0 0 0.4430 -2.7277 1.6176 C 0 0 0 0 0 0 0.6780 -4.0456 2.0552 C 0 0 0 0 0 0 -0.3603 -4.7885 2.6567 C 0 0 0 0 0 0 -1.6310 -4.1990 2.8244 C 0 0 0 0 0 0 -0.1139 -6.2134 3.1231 C 0 0 0 0 0 0 0.3844 -7.1293 2.0168 C 0 0 0 0 0 0 -0.3955 -7.3228 0.8570 C 0 0 0 0 0 0 0.0601 -8.1712 -0.1706 C 0 0 0 0 0 0 1.2972 -8.8319 -0.0421 C 0 0 0 0 0 0 2.0788 -8.6424 1.1142 C 0 0 0 0 0 0 1.6238 -7.7929 2.1419 C 0 0 0 0 0 0 -4.9303 -0.7947 4.0881 S 0 0 0 0 0 0 -5.2033 -1.3572 5.4218 O 0 0 0 0 0 0 -4.6062 0.6418 4.0440 O 0 0 0 0 0 0 2.2235 4.9900 9.2481 H 0 0 0 0 0 0 2.1646 3.9470 6.9863 H 0 0 0 0 0 0 0.0760 2.8759 6.1644 H 0 0 0 0 0 0 -1.8976 3.8906 9.8623 H 0 0 0 0 0 0 0.1885 4.9585 10.6836 H 0 0 0 0 0 0 -2.6033 3.1173 6.4903 H 0 0 0 0 0 0 -3.1570 2.8568 8.1214 H 0 0 0 0 0 0 -1.8915 0.7646 9.3779 H 0 0 0 0 0 0 -1.7450 -1.7028 9.0906 H 0 0 0 0 0 0 -1.9808 -2.7109 6.8386 H 0 0 0 0 0 0 -2.4773 1.2125 5.1291 H 0 0 0 0 0 0 -1.5472 -1.9814 4.4246 H 0 0 0 0 0 0 -1.0103 -1.1332 1.4515 H 0 0 0 0 0 0 1.2339 -2.1629 1.1472 H 0 0 0 0 0 0 1.6519 -4.4920 1.9155 H 0 0 0 0 0 0 -2.4384 -4.7549 3.2807 H 0 0 0 0 0 0 -1.0328 -6.6362 3.5313 H 0 0 0 0 0 0 0.6032 -6.1879 3.9439 H 0 0 0 0 0 0 -1.3422 -6.8105 0.7523 H 0 0 0 0 0 0 -0.5406 -8.3102 -1.0577 H 0 0 0 0 0 0 1.6463 -9.4812 -0.8315 H 0 0 0 0 0 0 3.0284 -9.1475 1.2126 H 0 0 0 0 0 0 2.2303 -7.6518 3.0245 H 0 0 0 0 0 0 -5.8202 -1.2677 3.0153 O 0 5 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 38 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 42 1 0 0 0 12 13 1 0 0 0 12 14 1 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 30 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 23 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 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 31 2 0 0 0 30 32 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC01649346 > 49.6386 > 6.99608e-05 > 1 $$$$ ZINC01650500 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.4438 8.9280 9.0060 C 0 0 0 0 0 0 -0.0577 8.9606 8.5463 N 0 0 0 0 0 0 0.6036 10.2536 8.7030 C 0 0 0 0 0 0 0.5734 7.8697 8.0345 C 0 0 0 0 0 0 0.0197 6.5749 8.1716 C 0 0 0 0 0 0 0.6742 5.4475 7.6392 C 0 0 0 0 0 0 1.8967 5.5786 6.9521 C 0 0 0 0 0 0 2.4578 6.8657 6.8187 C 0 0 0 0 0 0 1.8065 7.9944 7.3521 C 0 0 0 0 0 0 2.5138 4.3626 6.3905 C 0 0 0 0 0 0 3.1396 4.2043 5.1940 C 0 0 0 0 0 0 3.6922 2.9196 4.7584 C 0 0 0 0 0 0 3.8892 2.6405 3.5750 O 0 0 0 0 0 0 3.9407 2.0646 5.7490 N 0 0 0 0 0 0 4.2006 0.6396 5.6786 C 0 0 1 0 0 0 3.7705 0.2209 4.7676 H 0 0 0 0 0 0 5.7099 0.3293 5.7375 C 0 0 0 0 0 0 6.5173 0.6402 4.5114 C 0 0 0 0 0 0 6.8082 -0.2398 3.5265 C 0 0 0 0 0 0 7.5841 0.3762 2.5637 N 0 0 0 0 0 0 7.8816 -0.0961 1.7255 H 0 0 0 0 0 0 7.8331 1.6955 2.8804 C 0 0 0 0 0 0 7.1678 1.8919 4.1289 C 0 0 0 0 0 0 7.2549 3.1813 4.7035 C 0 0 0 0 0 0 7.9632 4.2217 4.0688 C 0 0 0 0 0 0 8.6087 3.9956 2.8374 C 0 0 0 0 0 0 8.5448 2.7242 2.2374 C 0 0 0 0 0 0 3.4241 0.0487 6.8630 C 0 0 0 0 0 0 3.0192 0.8591 7.7360 O 0 0 0 0 0 0 3.2357 5.2229 4.2460 N 0 0 0 0 0 0 4.3540 5.9281 4.0262 C 0 0 0 0 0 0 5.3002 5.9944 4.8114 O 0 0 0 0 0 0 4.4020 6.6405 2.7062 C 0 0 0 0 0 0 3.2527 7.2723 2.1759 C 0 0 0 0 0 0 3.3197 7.9486 0.9414 C 0 0 0 0 0 0 4.5355 8.0042 0.2328 C 0 0 0 0 0 0 5.6864 7.3886 0.7612 C 0 0 0 0 0 0 5.6197 6.7141 1.9962 C 0 0 0 0 0 0 -1.5120 8.4247 9.9713 H 0 0 0 0 0 0 -1.8639 9.9282 9.1163 H 0 0 0 0 0 0 -2.0742 8.3937 8.2939 H 0 0 0 0 0 0 0.6972 10.7526 7.7378 H 0 0 0 0 0 0 0.0570 10.9166 9.3743 H 0 0 0 0 0 0 1.6023 10.1267 9.1235 H 0 0 0 0 0 0 -0.9097 6.4173 8.6954 H 0 0 0 0 0 0 0.2298 4.4695 7.7592 H 0 0 0 0 0 0 3.4099 6.9994 6.3323 H 0 0 0 0 0 0 2.2773 8.9556 7.2213 H 0 0 0 0 0 0 2.4372 3.5116 7.0562 H 0 0 0 0 0 0 3.6125 2.2588 6.6935 H 0 0 0 0 0 0 5.8234 -0.7380 5.9333 H 0 0 0 0 0 0 6.1608 0.8301 6.5941 H 0 0 0 0 0 0 6.4643 -1.2645 3.5187 H 0 0 0 0 0 0 6.7448 3.3731 5.6363 H 0 0 0 0 0 0 7.9897 5.1992 4.5286 H 0 0 0 0 0 0 9.1435 4.7983 2.3531 H 0 0 0 0 0 0 9.0321 2.5434 1.2920 H 0 0 0 0 0 0 2.6497 5.1043 3.4371 H 0 0 0 0 0 0 2.3174 7.2505 2.7170 H 0 0 0 0 0 0 2.4383 8.4271 0.5401 H 0 0 0 0 0 0 4.5865 8.5211 -0.7143 H 0 0 0 0 0 0 6.6213 7.4305 0.2219 H 0 0 0 0 0 0 6.5024 6.2386 2.4019 H 0 0 0 0 0 0 3.2514 -1.1865 6.8807 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 49 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 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 53 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 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 28 29 2 0 0 0 28 64 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC01650500 > 15_S_14_28_17_16 > -38.3295 > 9.04416e-05 > 1 > 15_S_14_28_17_16 $$$$ ZINC01703118 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.1525 7.3487 -0.6309 C 0 0 0 0 0 0 -7.9053 8.1494 -0.2353 C 0 0 0 0 0 0 -7.1935 7.5352 0.8871 N 0 0 0 0 0 0 -7.5850 8.0972 2.1808 C 0 0 0 0 0 0 -6.6771 9.2609 2.6004 C 0 0 0 0 0 0 -6.2349 6.5749 0.7370 C 0 0 0 0 0 0 -6.0004 5.9643 -0.5187 C 0 0 0 0 0 0 -5.0075 4.9807 -0.6764 C 0 0 0 0 0 0 -4.2122 4.5847 0.4155 C 0 0 0 0 0 0 -4.4404 5.1665 1.6831 C 0 0 0 0 0 0 -5.4390 6.1522 1.8310 C 0 0 0 0 0 0 -3.6157 4.7520 2.8895 C 0 0 0 0 0 0 -3.2281 3.6111 0.2299 N 0 0 0 0 0 0 -2.0338 3.9025 -0.1250 C 0 0 0 0 0 0 -1.5725 5.2938 -0.3593 C 0 0 0 0 0 0 -0.3145 5.6466 -0.7333 C 0 0 0 0 0 0 0.7109 4.5669 -0.9369 C 0 0 0 0 0 0 1.8688 4.8163 -1.2835 O 0 0 0 0 0 0 0.2934 3.1482 -0.7069 C 0 0 0 0 0 0 -1.0314 2.8239 -0.3149 C 0 0 0 0 0 0 -1.3739 1.4641 -0.1099 C 0 0 0 0 0 0 -0.4229 0.4428 -0.2896 C 0 0 0 0 0 0 0.8878 0.7674 -0.6779 C 0 0 0 0 0 0 1.2427 2.1128 -0.8851 C 0 0 0 0 0 0 -0.0916 7.0963 -0.8999 C 0 0 0 0 0 0 -0.9780 7.9374 -0.7438 O 0 0 0 0 0 0 1.1680 7.4310 -1.2437 N 0 0 0 0 0 0 1.7664 8.6991 -1.4839 C 0 0 0 0 0 0 3.0741 8.6851 -2.0146 C 0 0 0 0 0 0 3.7571 9.8896 -2.2712 C 0 0 0 0 0 0 3.1485 11.1324 -1.9984 C 0 0 0 0 0 0 1.8424 11.1478 -1.4638 C 0 0 0 0 0 0 1.1534 9.9452 -1.2048 C 0 0 0 0 0 0 3.8832 12.4182 -2.2701 C 0 0 0 0 0 0 3.3142 13.5022 -2.0114 O 0 0 0 0 0 0 -8.9007 6.3305 -0.9267 H 0 0 0 0 0 0 -9.8587 7.2876 0.1972 H 0 0 0 0 0 0 -9.6642 7.8211 -1.4693 H 0 0 0 0 0 0 -8.2002 9.1668 0.0267 H 0 0 0 0 0 0 -7.2368 8.2669 -1.0888 H 0 0 0 0 0 0 -8.6172 8.4474 2.1323 H 0 0 0 0 0 0 -7.5906 7.3195 2.9450 H 0 0 0 0 0 0 -5.6355 8.9512 2.6848 H 0 0 0 0 0 0 -6.7194 10.0742 1.8757 H 0 0 0 0 0 0 -6.9827 9.6622 3.5664 H 0 0 0 0 0 0 -6.5771 6.2310 -1.3890 H 0 0 0 0 0 0 -4.8542 4.5334 -1.6471 H 0 0 0 0 0 0 -5.5727 6.5878 2.8074 H 0 0 0 0 0 0 -2.5884 5.0993 2.7791 H 0 0 0 0 0 0 -4.0181 5.1676 3.8131 H 0 0 0 0 0 0 -3.6039 3.6661 2.9867 H 0 0 0 0 0 0 -2.3228 6.0559 -0.2055 H 0 0 0 0 0 0 -2.3774 1.1942 0.1887 H 0 0 0 0 0 0 -0.7012 -0.5889 -0.1294 H 0 0 0 0 0 0 1.6218 -0.0135 -0.8173 H 0 0 0 0 0 0 2.2558 2.3461 -1.1838 H 0 0 0 0 0 0 1.7918 6.6418 -1.3736 H 0 0 0 0 0 0 3.5724 7.7527 -2.2333 H 0 0 0 0 0 0 4.7579 9.8771 -2.6790 H 0 0 0 0 0 0 1.3770 12.1000 -1.2519 H 0 0 0 0 0 0 0.1622 10.0178 -0.7870 H 0 0 0 0 0 0 5.0401 12.3578 -2.7443 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 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 48 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 25 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC01703118 > 0.82545 > 0.000104647 > 1 $$$$ ZINC01743106 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.0965 1.6407 -3.3841 C 0 0 0 0 0 0 5.8201 1.4512 -2.5910 C 0 0 0 0 0 0 5.5417 0.2098 -1.9843 C 0 0 0 0 0 0 4.3564 0.0358 -1.2436 C 0 0 0 0 0 0 3.4377 1.0980 -1.1025 C 0 0 0 0 0 0 3.7270 2.3432 -1.7040 C 0 0 0 0 0 0 4.9111 2.5187 -2.4462 C 0 0 0 0 0 0 2.2064 0.8895 -0.3385 C 0 0 0 0 0 0 2.1769 0.2176 0.8214 N 0 0 0 0 0 0 0.8560 0.2099 1.2481 N 0 0 0 0 0 0 0.1641 0.8671 0.3150 C 0 0 0 0 0 0 0.9663 1.3001 -0.6695 N 0 0 0 0 0 0 0.5740 1.9956 -1.8343 C 0 0 0 0 0 0 0.6784 1.3735 -3.0964 C 0 0 0 0 0 0 0.2990 2.0707 -4.2593 C 0 0 0 0 0 0 -0.1877 3.3908 -4.1668 C 0 0 0 0 0 0 -0.2894 4.0133 -2.9057 C 0 0 0 0 0 0 0.0905 3.3183 -1.7417 C 0 0 0 0 0 0 -0.5923 4.1400 -5.4197 C 0 0 0 0 0 0 -1.5825 1.1271 0.3369 S 0 0 0 0 0 0 -1.9891 0.2374 1.8811 C 0 0 0 0 0 0 -3.4770 0.2165 2.2326 C 0 0 0 0 0 0 -3.8425 -0.2725 3.2989 O 0 0 0 0 0 0 -4.3244 0.7435 1.3366 N 0 0 0 0 0 0 -5.6696 0.7965 1.4887 N 0 0 0 0 0 0 -6.3383 1.3557 0.5485 C 0 0 0 0 0 0 -7.7743 1.4768 0.5712 C 0 0 0 0 0 0 -8.4116 2.1054 -0.4374 C 0 0 0 0 0 0 -9.8740 2.3159 -0.5449 C 0 0 0 0 0 0 -10.6830 2.1883 0.6112 C 0 0 0 0 0 0 -12.0741 2.3908 0.5550 C 0 0 0 0 0 0 -12.6861 2.7223 -0.6643 C 0 0 0 0 0 0 -11.9015 2.8387 -1.8252 C 0 0 0 0 0 0 -10.5041 2.6261 -1.7873 C 0 0 0 0 0 0 -9.7556 2.7390 -3.0548 N 0 3 0 0 0 0 -10.0256 3.6849 -3.7880 O 0 0 0 0 0 0 -8.9316 1.8737 -3.3342 O 0 5 0 0 0 0 6.9578 2.3763 -4.1769 H 0 0 0 0 0 0 7.8973 1.9866 -2.7302 H 0 0 0 0 0 0 7.4107 0.7044 -3.8463 H 0 0 0 0 0 0 6.2354 -0.6133 -2.0806 H 0 0 0 0 0 0 4.1496 -0.9177 -0.7781 H 0 0 0 0 0 0 3.0445 3.1729 -1.5953 H 0 0 0 0 0 0 5.1190 3.4771 -2.9001 H 0 0 0 0 0 0 1.0538 0.3633 -3.1782 H 0 0 0 0 0 0 0.3857 1.5874 -5.2221 H 0 0 0 0 0 0 -0.6576 5.0262 -2.8258 H 0 0 0 0 0 0 0.0102 3.8038 -0.7795 H 0 0 0 0 0 0 0.2674 4.6618 -5.8406 H 0 0 0 0 0 0 -0.9815 3.4555 -6.1741 H 0 0 0 0 0 0 -1.3680 4.8751 -5.2028 H 0 0 0 0 0 0 -1.6463 -0.7950 1.8039 H 0 0 0 0 0 0 -1.4479 0.6921 2.7116 H 0 0 0 0 0 0 -3.9394 1.1318 0.4868 H 0 0 0 0 0 0 -5.8537 1.7765 -0.3349 H 0 0 0 0 0 0 -8.3021 1.0443 1.4077 H 0 0 0 0 0 0 -7.8156 2.5185 -1.2394 H 0 0 0 0 0 0 -10.2451 1.9535 1.5695 H 0 0 0 0 0 0 -12.6697 2.2970 1.4521 H 0 0 0 0 0 0 -13.7540 2.8827 -0.7106 H 0 0 0 0 0 0 -12.3750 3.0850 -2.7649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 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 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC01743106 > 38.2842 > 7.38813e-05 > 1 $$$$ ZINC01747610 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.0766 1.7102 5.8498 H 0 0 0 0 0 0 -0.7306 2.3576 6.5511 N 0 0 0 0 0 0 -0.3277 1.7127 7.5927 C 0 0 0 0 0 0 -0.3322 0.2493 7.7097 C 0 0 0 0 0 0 -0.8962 -0.5718 6.7786 C 0 0 0 0 0 0 -1.6749 -0.2479 5.5733 C 0 0 0 0 0 0 -2.9149 0.4180 5.6633 C 0 0 0 0 0 0 -3.6562 0.6979 4.5001 C 0 0 0 0 0 0 -3.1854 0.3061 3.2318 C 0 0 0 0 0 0 -1.9498 -0.3821 3.1466 C 0 0 0 0 0 0 -1.2072 -0.6606 4.3107 C 0 0 0 0 0 0 -3.9776 0.6203 2.1501 O 0 0 0 0 0 0 -3.5179 0.2681 0.8515 C 0 0 0 0 0 0 -4.5408 0.7478 -0.1840 C 0 0 0 0 0 0 -4.3861 2.1439 -0.3815 O 0 0 0 0 0 0 -5.3469 2.6869 -1.2727 C 0 0 0 0 0 0 -5.0526 4.1753 -1.4886 C 0 0 0 0 0 0 -3.9702 4.3034 -2.4014 O 0 0 0 0 0 0 -3.5366 5.5696 -2.7277 C 0 0 0 0 0 0 -4.1033 6.7658 -2.2195 C 0 0 0 0 0 0 -3.5934 8.0193 -2.6124 C 0 0 0 0 0 0 -2.5155 8.0938 -3.5143 C 0 0 0 0 0 0 -1.9468 6.9115 -4.0231 C 0 0 0 0 0 0 -2.4573 5.6594 -3.6296 C 0 0 0 0 0 0 0.2871 -0.4064 8.8923 C 0 0 0 0 0 0 0.2646 -1.6271 9.0535 O 0 0 0 0 0 0 0.9346 0.3891 9.8392 N 0 0 0 0 0 0 0.8853 1.6782 9.7317 C 0 0 0 0 0 0 0.2134 2.3622 8.7163 N 0 0 0 0 0 0 0.1912 3.7526 8.9461 C 0 0 0 0 0 0 0.9344 4.1548 9.9809 C 0 0 0 0 0 0 1.6785 2.8565 10.8642 S 0 0 0 0 0 0 -0.5374 4.7631 8.1525 C 0 0 0 0 0 0 0.1791 5.7349 7.4222 C 0 0 0 0 0 0 -0.5149 6.7169 6.6880 C 0 0 0 0 0 0 -1.9237 6.7322 6.6868 C 0 0 0 0 0 0 -2.6403 5.7656 7.4195 C 0 0 0 0 0 0 -1.9486 4.7830 8.1548 C 0 0 0 0 0 0 -0.8522 -1.6394 6.9430 H 0 0 0 0 0 0 -3.2992 0.7258 6.6256 H 0 0 0 0 0 0 -4.5987 1.2198 4.5783 H 0 0 0 0 0 0 -1.5486 -0.7087 2.1998 H 0 0 0 0 0 0 -0.2679 -1.1886 4.2280 H 0 0 0 0 0 0 -3.4273 -0.8171 0.7869 H 0 0 0 0 0 0 -2.5401 0.7043 0.6409 H 0 0 0 0 0 0 -4.3666 0.2362 -1.1318 H 0 0 0 0 0 0 -5.5530 0.5015 0.1406 H 0 0 0 0 0 0 -5.3477 2.1583 -2.2274 H 0 0 0 0 0 0 -6.3390 2.5723 -0.8336 H 0 0 0 0 0 0 -5.9360 4.6551 -1.9125 H 0 0 0 0 0 0 -4.8300 4.6550 -0.5342 H 0 0 0 0 0 0 -4.9291 6.7501 -1.5255 H 0 0 0 0 0 0 -4.0305 8.9255 -2.2192 H 0 0 0 0 0 0 -2.1247 9.0556 -3.8141 H 0 0 0 0 0 0 -1.1184 6.9626 -4.7144 H 0 0 0 0 0 0 -2.0170 4.7541 -4.0211 H 0 0 0 0 0 0 1.0540 5.1765 10.3097 H 0 0 0 0 0 0 1.2590 5.7217 7.4150 H 0 0 0 0 0 0 0.0335 7.4546 6.1207 H 0 0 0 0 0 0 -2.4550 7.4818 6.1183 H 0 0 0 0 0 0 -3.7204 5.7733 7.4127 H 0 0 0 0 0 0 -2.4991 4.0377 8.7093 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 29 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 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 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 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 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01747610 > 63.8453 > 8.84072e-05 > 1 $$$$ ZINC01750521 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 1.2814 6.5155 0.5203 C 0 0 0 0 0 0 1.2140 5.0027 0.4807 C 0 0 0 0 0 0 0.8545 4.2793 1.6363 C 0 0 0 0 0 0 0.7901 2.8734 1.5986 C 0 0 0 0 0 0 1.0852 2.1845 0.4029 C 0 0 0 0 0 0 1.4492 2.9082 -0.7525 C 0 0 0 0 0 0 1.5137 4.3138 -0.7123 C 0 0 0 0 0 0 1.0199 0.7743 0.3609 N 0 0 0 0 0 0 2.0287 -0.0894 0.1323 C 0 0 0 0 0 0 1.5635 -1.3469 0.0999 N 0 0 0 0 0 0 0.1945 -1.2767 0.3267 N 0 0 0 0 0 0 -0.0824 0.0183 0.4719 C 0 0 0 0 0 0 -1.7003 0.6523 0.7321 S 0 0 0 0 0 0 -2.0583 1.0142 -1.0168 C 0 0 0 0 0 0 -3.4139 1.6710 -1.2675 C 0 0 0 0 0 0 -3.6024 2.2839 -2.3165 O 0 0 0 0 0 0 -4.3440 1.5353 -0.3104 N 0 0 0 0 0 0 -5.5964 2.0452 -0.3811 N 0 0 0 0 0 0 -6.3525 1.8938 0.6463 C 0 0 0 0 0 0 -7.7460 2.3846 0.7242 C 0 0 0 0 0 0 -8.6197 1.5780 1.4891 C 0 0 0 0 0 0 -9.9779 1.9067 1.6345 C 0 0 0 0 0 0 -10.4858 3.0599 1.0177 C 0 0 0 0 0 0 -9.6353 3.8928 0.2653 C 0 0 0 0 0 0 -8.2550 3.5740 0.1119 C 0 0 0 0 0 0 -7.4495 4.4770 -0.6320 C 0 0 0 0 0 0 -7.9977 5.6331 -1.2190 C 0 0 0 0 0 0 -9.3643 5.9208 -1.0705 C 0 0 0 0 0 0 -10.1801 5.0521 -0.3261 C 0 0 0 0 0 0 3.4397 0.2400 -0.0774 C 0 0 0 0 0 0 4.0938 1.2075 0.7159 C 0 0 0 0 0 0 5.4483 1.5224 0.4897 C 0 0 0 0 0 0 6.1751 0.8678 -0.5354 C 0 0 0 0 0 0 5.5194 -0.1027 -1.3179 C 0 0 0 0 0 0 4.1652 -0.4171 -1.0926 C 0 0 0 0 0 0 7.4984 1.1134 -0.8272 O 0 0 0 0 0 0 8.1899 2.0763 -0.0456 C 0 0 0 0 0 0 2.2912 6.8416 0.7704 H 0 0 0 0 0 0 1.0121 6.9420 -0.4466 H 0 0 0 0 0 0 0.5953 6.9184 1.2660 H 0 0 0 0 0 0 0.6239 4.7992 2.5553 H 0 0 0 0 0 0 0.5095 2.3280 2.4885 H 0 0 0 0 0 0 1.6809 2.3908 -1.6728 H 0 0 0 0 0 0 1.7925 4.8602 -1.6022 H 0 0 0 0 0 0 -1.2832 1.6717 -1.4111 H 0 0 0 0 0 0 -2.0105 0.0879 -1.5899 H 0 0 0 0 0 0 -4.0968 1.0409 0.5353 H 0 0 0 0 0 0 -5.9755 1.3483 1.5132 H 0 0 0 0 0 0 -8.2546 0.6782 1.9636 H 0 0 0 0 0 0 -10.6313 1.2712 2.2147 H 0 0 0 0 0 0 -11.5319 3.3060 1.1306 H 0 0 0 0 0 0 -6.3930 4.3165 -0.7733 H 0 0 0 0 0 0 -7.3630 6.2990 -1.7858 H 0 0 0 0 0 0 -9.7846 6.8074 -1.5226 H 0 0 0 0 0 0 -11.2289 5.2833 -0.2094 H 0 0 0 0 0 0 3.5601 1.7129 1.5071 H 0 0 0 0 0 0 5.9069 2.2698 1.1185 H 0 0 0 0 0 0 6.0641 -0.6125 -2.0992 H 0 0 0 0 0 0 3.6803 -1.1670 -1.7016 H 0 0 0 0 0 0 8.2191 1.7892 1.0064 H 0 0 0 0 0 0 9.2196 2.1507 -0.3951 H 0 0 0 0 0 0 7.7381 3.0647 -0.1392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 29 1 0 0 0 24 25 1 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 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC01750521 > 41.5692 > 0.000116945 > 1 $$$$ ZINC01760204 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.9137 3.3026 -3.3719 C 0 0 0 0 0 0 -1.1817 3.6367 -2.0712 C 0 0 0 0 0 0 -2.1476 4.0730 -1.1279 O 0 0 0 0 0 0 -1.8003 3.9598 0.1975 C 0 0 0 0 0 0 -0.5522 4.4481 0.6506 C 0 0 0 0 0 0 -0.2098 4.3899 2.0139 C 0 0 0 0 0 0 -1.1175 3.8503 2.9414 C 0 0 0 0 0 0 -2.3634 3.3648 2.5016 C 0 0 0 0 0 0 -2.7162 3.4043 1.1336 C 0 0 0 0 0 0 -4.0311 2.8465 0.7575 C 0 0 0 0 0 0 -4.2996 2.4083 -0.4207 N 0 0 0 0 0 0 -5.5457 1.9271 -0.6401 N 0 0 0 0 0 0 -5.9693 1.4172 -1.8069 C 0 0 0 0 0 0 -5.2534 1.3103 -2.8010 O 0 0 0 0 0 0 -7.4200 0.9396 -1.8717 C 0 0 0 0 0 0 -8.4535 1.4334 -0.4476 S 0 0 0 0 0 0 -9.9960 0.7584 -0.9782 C 0 0 0 0 0 0 -10.1614 -0.0524 -2.0255 N 0 0 0 0 0 0 -11.5135 -0.3652 -2.0586 N 0 0 0 0 0 0 -12.0860 0.2834 -1.0350 C 0 0 0 0 0 0 -11.1607 0.9842 -0.3508 N 0 0 0 0 0 0 -11.3595 1.7593 0.8132 C 0 0 0 0 0 0 -11.7617 1.1375 2.0150 C 0 0 0 0 0 0 -11.9760 1.9118 3.1716 C 0 0 0 0 0 0 -11.7884 3.3072 3.1312 C 0 0 0 0 0 0 -11.3867 3.9300 1.9333 C 0 0 0 0 0 0 -11.1734 3.1584 0.7747 C 0 0 0 0 0 0 -13.5170 0.1925 -0.7403 C 0 0 0 0 0 0 -14.2701 1.3365 -0.3981 C 0 0 0 0 0 0 -15.6437 1.2278 -0.1040 C 0 0 0 0 0 0 -16.2898 -0.0323 -0.1525 C 0 0 0 0 0 0 -15.5347 -1.1686 -0.5028 C 0 0 0 0 0 0 -14.1616 -1.0604 -0.7964 C 0 0 0 0 0 0 -17.6249 -0.2313 0.1209 O 0 0 0 0 0 0 -18.4176 0.8995 0.4514 C 0 0 0 0 0 0 -2.6561 2.5200 -3.2070 H 0 0 0 0 0 0 -2.4364 4.1757 -3.7621 H 0 0 0 0 0 0 -1.2206 2.9525 -4.1363 H 0 0 0 0 0 0 -0.4446 4.4207 -2.2469 H 0 0 0 0 0 0 -0.6542 2.7519 -1.7098 H 0 0 0 0 0 0 0.1448 4.8904 -0.0450 H 0 0 0 0 0 0 0.7457 4.7688 2.3473 H 0 0 0 0 0 0 -0.8586 3.8079 3.9897 H 0 0 0 0 0 0 -3.0460 2.9462 3.2269 H 0 0 0 0 0 0 -4.7905 2.7936 1.5392 H 0 0 0 0 0 0 -6.2006 1.9840 0.1262 H 0 0 0 0 0 0 -7.8647 1.3289 -2.7882 H 0 0 0 0 0 0 -7.4153 -0.1475 -1.9562 H 0 0 0 0 0 0 -11.9112 0.0676 2.0531 H 0 0 0 0 0 0 -12.2856 1.4345 4.0904 H 0 0 0 0 0 0 -11.9525 3.9003 4.0199 H 0 0 0 0 0 0 -11.2420 5.0005 1.9032 H 0 0 0 0 0 0 -10.8658 3.6434 -0.1411 H 0 0 0 0 0 0 -13.7981 2.3071 -0.3632 H 0 0 0 0 0 0 -16.1797 2.1279 0.1545 H 0 0 0 0 0 0 -16.0171 -2.1342 -0.5486 H 0 0 0 0 0 0 -13.5994 -1.9430 -1.0672 H 0 0 0 0 0 0 -19.4444 0.5794 0.6281 H 0 0 0 0 0 0 -18.0619 1.3831 1.3621 H 0 0 0 0 0 0 -18.4345 1.6260 -0.3621 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 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 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 28 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01760204 > 39.4256 > 9.3859e-05 > 1 $$$$ ZINC01762088 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.0026 6.2448 -4.7230 C 0 0 0 0 0 0 0.3894 4.9887 -3.9406 C 0 0 0 0 0 0 0.0556 5.1926 -2.5752 O 0 0 0 0 0 0 0.3223 4.1827 -1.6777 C 0 0 0 0 0 0 -0.0148 4.4252 -0.3312 C 0 0 0 0 0 0 0.2216 3.4534 0.6591 C 0 0 0 0 0 0 0.8011 2.2170 0.3075 C 0 0 0 0 0 0 1.1426 1.9626 -1.0367 C 0 0 0 0 0 0 0.9057 2.9383 -2.0242 C 0 0 0 0 0 0 1.0521 1.2422 1.2979 N 0 0 0 0 0 0 2.2500 0.7802 1.7070 C 0 0 0 0 0 0 2.0860 -0.1844 2.6232 N 0 0 0 0 0 0 0.7183 -0.3356 2.8067 N 0 0 0 0 0 0 0.1372 0.5384 1.9824 C 0 0 0 0 0 0 -1.6047 0.7463 1.7804 S 0 0 0 0 0 0 -2.1867 -0.5117 2.9723 C 0 0 0 0 0 0 -3.7067 -0.6396 3.0774 C 0 0 0 0 0 0 -4.1941 -1.4247 3.8872 O 0 0 0 0 0 0 -4.4440 0.1274 2.2610 N 0 0 0 0 0 0 -5.7984 0.1343 2.2272 N 0 0 0 0 0 0 -6.3540 0.9312 1.3900 C 0 0 0 0 0 0 -7.7823 1.0464 1.2425 C 0 0 0 0 0 0 -8.2940 1.9086 0.3399 C 0 0 0 0 0 0 -9.7282 2.1456 0.0655 C 0 0 0 0 0 0 -10.7325 1.4364 0.7661 C 0 0 0 0 0 0 -12.0950 1.6644 0.5037 C 0 0 0 0 0 0 -12.4719 2.6078 -0.4657 C 0 0 0 0 0 0 -11.4858 3.3211 -1.1704 C 0 0 0 0 0 0 -10.1076 3.1004 -0.9150 C 0 0 0 0 0 0 -9.1031 3.7761 -1.5807 O 0 0 0 0 0 0 -9.4631 4.7382 -2.5612 C 0 0 0 0 0 0 3.5676 1.2157 1.2410 C 0 0 0 0 0 0 3.8665 2.5853 1.0614 C 0 0 0 0 0 0 5.1366 2.9825 0.5990 C 0 0 0 0 0 0 6.1187 2.0136 0.3179 C 0 0 0 0 0 0 5.8316 0.6476 0.5026 C 0 0 0 0 0 0 4.5607 0.2512 0.9636 C 0 0 0 0 0 0 0.5364 7.1179 -4.3471 H 0 0 0 0 0 0 0.2408 6.1354 -5.7810 H 0 0 0 0 0 0 -1.0659 6.4434 -4.6380 H 0 0 0 0 0 0 1.4595 4.8048 -4.0482 H 0 0 0 0 0 0 -0.1489 4.1278 -4.3402 H 0 0 0 0 0 0 -0.4596 5.3712 -0.0582 H 0 0 0 0 0 0 -0.0434 3.6620 1.6857 H 0 0 0 0 0 0 1.5917 1.0201 -1.3160 H 0 0 0 0 0 0 1.1825 2.7070 -3.0412 H 0 0 0 0 0 0 -1.7840 -1.4861 2.6935 H 0 0 0 0 0 0 -1.7960 -0.2768 3.9630 H 0 0 0 0 0 0 -3.9639 0.7490 1.6253 H 0 0 0 0 0 0 -5.7701 1.5775 0.7317 H 0 0 0 0 0 0 -8.4036 0.4277 1.8709 H 0 0 0 0 0 0 -7.6099 2.4971 -0.2558 H 0 0 0 0 0 0 -10.4761 0.7052 1.5162 H 0 0 0 0 0 0 -12.8492 1.1141 1.0476 H 0 0 0 0 0 0 -13.5179 2.7851 -0.6694 H 0 0 0 0 0 0 -11.8181 4.0362 -1.9062 H 0 0 0 0 0 0 -10.0217 4.2834 -3.3803 H 0 0 0 0 0 0 -10.0488 5.5499 -2.1278 H 0 0 0 0 0 0 -8.5586 5.1754 -2.9838 H 0 0 0 0 0 0 3.1252 3.3388 1.2829 H 0 0 0 0 0 0 5.3586 4.0314 0.4639 H 0 0 0 0 0 0 7.0943 2.3181 -0.0336 H 0 0 0 0 0 0 6.5864 -0.0971 0.2941 H 0 0 0 0 0 0 4.3449 -0.7983 1.1083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01762088 > 24.1661 > 7.52313e-05 > 1 $$$$ ZINC01771815 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.2730 -2.7073 1.5858 C 0 0 0 0 0 0 -0.0570 -2.2177 0.7831 C 0 0 0 0 0 0 -0.4112 -1.7662 -0.5579 N 0 0 0 0 0 0 -0.5017 -0.5059 -1.0433 C 0 0 0 0 0 0 -0.8042 -0.4727 -2.3452 N 0 0 0 0 0 0 -0.9237 -1.7826 -2.7422 N 0 0 0 0 0 0 -0.6753 -2.5084 -1.6528 C 0 0 0 0 0 0 -0.6619 -4.2735 -1.6152 S 0 0 0 0 0 0 -1.3053 -4.6058 -3.2944 C 0 0 0 0 0 0 -1.4943 -6.0854 -3.6298 C 0 0 0 0 0 0 -2.0535 -6.4016 -4.6781 O 0 0 0 0 0 0 -1.0260 -6.9795 -2.7456 N 0 0 0 0 0 0 -1.1095 -8.3232 -2.8943 N 0 0 0 0 0 0 -0.6208 -9.0503 -1.9541 C 0 0 0 0 0 0 -0.6525 -10.5201 -2.0038 C 0 0 0 0 0 0 -1.2213 -11.2142 -3.0954 C 0 0 0 0 0 0 -1.2344 -12.6214 -3.1110 C 0 0 0 0 0 0 -0.6808 -13.3473 -2.0392 C 0 0 0 0 0 0 -0.1067 -12.6669 -0.9370 C 0 0 0 0 0 0 -0.1007 -11.2576 -0.9344 C 0 0 0 0 0 0 0.4566 -13.2906 0.1547 O 0 0 0 0 0 0 0.4940 -14.7126 0.1772 C 0 0 0 0 0 0 1.1397 -15.2479 1.4428 C 0 0 0 0 0 0 1.8050 -16.4922 1.4230 C 0 0 0 0 0 0 2.3890 -17.0036 2.5988 C 0 0 0 0 0 0 2.3049 -16.2757 3.8015 C 0 0 0 0 0 0 1.6345 -15.0375 3.8285 C 0 0 0 0 0 0 1.0507 -14.5265 2.6526 C 0 0 0 0 0 0 -0.2731 0.7153 -0.2767 C 0 0 0 0 0 0 -1.0085 0.9826 0.8978 C 0 0 0 0 0 0 -0.7705 2.1606 1.6326 C 0 0 0 0 0 0 0.2028 3.0822 1.1954 C 0 0 0 0 0 0 0.9306 2.8239 0.0159 C 0 0 0 0 0 0 0.6915 1.6454 -0.7176 C 0 0 0 0 0 0 0.4546 4.3528 1.9805 C 0 0 0 0 0 0 -2.0284 -1.9296 1.6924 H 0 0 0 0 0 0 -1.7481 -3.5653 1.1095 H 0 0 0 0 0 0 -0.9742 -3.0151 2.5882 H 0 0 0 0 0 0 0.6790 -3.0176 0.6935 H 0 0 0 0 0 0 0.4443 -1.4079 1.3137 H 0 0 0 0 0 0 -2.2672 -4.1062 -3.4147 H 0 0 0 0 0 0 -0.6280 -4.1760 -4.0330 H 0 0 0 0 0 0 -0.5857 -6.6366 -1.9040 H 0 0 0 0 0 0 -0.1627 -8.5825 -1.0809 H 0 0 0 0 0 0 -1.6505 -10.6711 -3.9266 H 0 0 0 0 0 0 -1.6713 -13.1443 -3.9494 H 0 0 0 0 0 0 -0.7108 -14.4250 -2.0886 H 0 0 0 0 0 0 0.3389 -10.7442 -0.0917 H 0 0 0 0 0 0 -0.5181 -15.1164 0.1226 H 0 0 0 0 0 0 1.0528 -15.0795 -0.6854 H 0 0 0 0 0 0 1.8708 -17.0578 0.5049 H 0 0 0 0 0 0 2.9007 -17.9549 2.5784 H 0 0 0 0 0 0 2.7527 -16.6677 4.7034 H 0 0 0 0 0 0 1.5666 -14.4793 4.7510 H 0 0 0 0 0 0 0.5346 -13.5775 2.6793 H 0 0 0 0 0 0 -1.7656 0.2901 1.2317 H 0 0 0 0 0 0 -1.3426 2.3564 2.5283 H 0 0 0 0 0 0 1.6709 3.5288 -0.3348 H 0 0 0 0 0 0 1.2463 1.4525 -1.6250 H 0 0 0 0 0 0 1.4917 4.6741 1.8796 H 0 0 0 0 0 0 -0.1898 5.1533 1.6164 H 0 0 0 0 0 0 0.2513 4.2034 3.0413 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 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 41 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 12 43 1 0 0 0 13 14 2 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 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 21 1 0 0 0 20 48 1 0 0 0 21 22 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC01771815 > 26.5131 > 0.000124705 > 1 $$$$ ZINC01778118 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 14.2826 2.4605 -1.5163 C 0 0 0 0 0 0 13.7535 2.8077 -0.2460 O 0 0 0 0 0 0 12.3849 2.9099 -0.1070 C 0 0 0 0 0 0 11.4702 2.6664 -1.1614 C 0 0 0 0 0 0 10.0849 2.7859 -0.9486 C 0 0 0 0 0 0 9.5890 3.1446 0.3211 C 0 0 0 0 0 0 10.4968 3.3964 1.3694 C 0 0 0 0 0 0 11.8945 3.2819 1.1663 C 0 0 0 0 0 0 12.8289 3.5110 2.1553 O 0 0 0 0 0 0 12.3779 3.9740 3.4193 C 0 0 0 0 0 0 8.1520 3.2578 0.5720 C 0 0 0 0 0 0 7.6178 4.2597 1.2841 N 0 0 0 0 0 0 6.2483 4.0379 1.3232 N 0 0 0 0 0 0 6.0376 2.9093 0.6418 C 0 0 0 0 0 0 7.1882 2.4081 0.1665 N 0 0 0 0 0 0 7.3522 1.2103 -0.5639 C 0 0 0 0 0 0 8.0491 0.1245 0.0087 C 0 0 0 0 0 0 8.2275 -1.0641 -0.7253 C 0 0 0 0 0 0 7.7100 -1.1713 -2.0309 C 0 0 0 0 0 0 7.0139 -0.0894 -2.6043 C 0 0 0 0 0 0 6.8354 1.1010 -1.8733 C 0 0 0 0 0 0 4.4656 2.1420 0.4042 S 0 0 0 0 0 0 3.4106 3.3822 1.2326 C 0 0 0 0 0 0 1.9164 3.0598 1.2192 C 0 0 0 0 0 0 1.0974 3.9008 1.5876 O 0 0 0 0 0 0 1.5409 1.8447 0.8042 N 0 0 0 0 0 0 0.1986 1.4854 0.7628 N 0 0 0 0 0 0 -0.2540 0.2973 0.2110 C 0 0 0 0 0 0 0.5565 -0.6284 -0.3369 C 0 0 0 0 0 0 -1.7209 0.1417 0.2160 C 0 0 0 0 0 0 -2.4769 0.5142 1.3508 C 0 0 0 0 0 0 -3.8765 0.3579 1.3662 C 0 0 0 0 0 0 -4.5401 -0.1782 0.2453 C 0 0 0 0 0 0 -5.9413 -0.3367 0.2532 C 0 0 0 0 0 0 -6.5974 -0.8741 -0.8715 C 0 0 0 0 0 0 -5.8550 -1.2544 -2.0064 C 0 0 0 0 0 0 -4.4550 -1.0984 -2.0188 C 0 0 0 0 0 0 -3.7931 -0.5611 -0.8952 C 0 0 0 0 0 0 -2.3920 -0.4026 -0.9020 C 0 0 0 0 0 0 14.0142 3.1968 -2.2751 H 0 0 0 0 0 0 15.3705 2.4326 -1.4557 H 0 0 0 0 0 0 13.9452 1.4727 -1.8325 H 0 0 0 0 0 0 11.8070 2.3863 -2.1472 H 0 0 0 0 0 0 9.4058 2.6027 -1.7681 H 0 0 0 0 0 0 10.0909 3.6765 2.3295 H 0 0 0 0 0 0 13.2383 4.1473 4.0655 H 0 0 0 0 0 0 11.8380 4.9178 3.3300 H 0 0 0 0 0 0 11.7414 3.2366 3.9099 H 0 0 0 0 0 0 8.4518 0.1994 1.0091 H 0 0 0 0 0 0 8.7622 -1.8942 -0.2861 H 0 0 0 0 0 0 7.8467 -2.0848 -2.5926 H 0 0 0 0 0 0 6.6160 -0.1731 -3.6055 H 0 0 0 0 0 0 6.3004 1.9271 -2.3202 H 0 0 0 0 0 0 3.5545 4.3518 0.7546 H 0 0 0 0 0 0 3.7249 3.4879 2.2713 H 0 0 0 0 0 0 2.2076 1.1525 0.4942 H 0 0 0 0 0 0 -0.4529 2.2121 1.0443 H 0 0 0 0 0 0 0.1532 -1.5341 -0.7663 H 0 0 0 0 0 0 1.6288 -0.5153 -0.3696 H 0 0 0 0 0 0 -1.9835 0.9120 2.2257 H 0 0 0 0 0 0 -4.4354 0.6479 2.2438 H 0 0 0 0 0 0 -6.5179 -0.0472 1.1196 H 0 0 0 0 0 0 -7.6710 -0.9941 -0.8632 H 0 0 0 0 0 0 -6.3594 -1.6660 -2.8686 H 0 0 0 0 0 0 -3.8935 -1.3923 -2.8935 H 0 0 0 0 0 0 -1.8284 -0.6886 -1.7774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 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 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 39 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 M END > ZINC01778118 > 19.0277 > 5.32389e-05 > 1 $$$$ ZINC01783204 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.5179 15.6113 1.2373 C 0 0 0 0 0 0 -9.3006 14.4809 0.8826 O 0 0 0 0 0 0 -8.6541 13.3742 0.3785 C 0 0 0 0 0 0 -9.4592 12.2784 0.0107 C 0 0 0 0 0 0 -8.8844 11.1037 -0.5116 C 0 0 0 0 0 0 -7.4870 11.0036 -0.6716 C 0 0 0 0 0 0 -6.6753 12.1015 -0.3126 C 0 0 0 0 0 0 -7.2506 13.2766 0.2102 C 0 0 0 0 0 0 -6.9066 9.7692 -1.2026 C 0 0 0 0 0 0 -7.4328 9.1089 -2.2434 N 0 0 0 0 0 0 -6.6327 7.9950 -2.4580 N 0 0 0 0 0 0 -5.6774 8.0427 -1.5273 C 0 0 0 0 0 0 -5.8176 9.1224 -0.7429 N 0 0 0 0 0 0 -5.0144 9.4747 0.3642 C 0 0 0 0 0 0 -5.5576 9.4490 1.6668 C 0 0 0 0 0 0 -4.7618 9.8153 2.7694 C 0 0 0 0 0 0 -3.4229 10.2069 2.5740 C 0 0 0 0 0 0 -2.8786 10.2333 1.2751 C 0 0 0 0 0 0 -3.6725 9.8689 0.1704 C 0 0 0 0 0 0 -4.4015 6.8402 -1.3162 S 0 0 0 0 0 0 -4.7246 5.8160 -2.7952 C 0 0 0 0 0 0 -3.7624 4.6428 -2.9806 C 0 0 0 0 0 0 -3.7633 4.0186 -4.0389 O 0 0 0 0 0 0 -2.9540 4.3468 -1.9523 N 0 0 0 0 0 0 -2.0479 3.3394 -1.9527 N 0 0 0 0 0 0 -1.3405 3.1926 -0.8933 C 0 0 0 0 0 0 -0.3390 2.1667 -0.7524 C 0 0 0 0 0 0 0.3684 2.0697 0.3911 C 0 0 0 0 0 0 1.4193 1.0771 0.6776 C 0 0 0 0 0 0 1.8065 0.0893 -0.2579 C 0 0 0 0 0 0 2.8165 -0.8405 0.0584 C 0 0 0 0 0 0 3.4514 -0.7942 1.3133 C 0 0 0 0 0 0 3.0740 0.1842 2.2514 C 0 0 0 0 0 0 2.0640 1.1131 1.9334 C 0 0 0 0 0 0 -7.9772 16.0078 0.3769 H 0 0 0 0 0 0 -9.1728 16.4004 1.6066 H 0 0 0 0 0 0 -7.8097 15.3723 2.0318 H 0 0 0 0 0 0 -10.5311 12.3428 0.1290 H 0 0 0 0 0 0 -9.5189 10.2747 -0.7920 H 0 0 0 0 0 0 -5.6043 12.0504 -0.4405 H 0 0 0 0 0 0 -6.5924 14.0903 0.4729 H 0 0 0 0 0 0 -6.5854 9.1535 1.8245 H 0 0 0 0 0 0 -5.1796 9.7972 3.7658 H 0 0 0 0 0 0 -2.8133 10.4879 3.4213 H 0 0 0 0 0 0 -1.8514 10.5341 1.1261 H 0 0 0 0 0 0 -3.2486 9.8931 -0.8236 H 0 0 0 0 0 0 -4.6720 6.4445 -3.6850 H 0 0 0 0 0 0 -5.7384 5.4174 -2.7459 H 0 0 0 0 0 0 -3.0090 4.9179 -1.1208 H 0 0 0 0 0 0 -1.4566 3.8444 -0.0253 H 0 0 0 0 0 0 -0.1847 1.4959 -1.5835 H 0 0 0 0 0 0 0.1716 2.7693 1.1923 H 0 0 0 0 0 0 1.3383 0.0281 -1.2280 H 0 0 0 0 0 0 3.1032 -1.5903 -0.6646 H 0 0 0 0 0 0 4.2259 -1.5078 1.5552 H 0 0 0 0 0 0 3.5591 0.2228 3.2159 H 0 0 0 0 0 0 1.7864 1.8574 2.6653 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 12 13 1 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 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 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 24 1 0 0 0 24 25 1 0 0 0 24 49 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC01783204 > 23.1458 > 0.000104392 > 1 $$$$ ZINC01783357 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 18.1305 -12.2972 0.9827 C 0 0 0 0 0 0 17.3656 -12.2610 -0.3454 C 0 0 0 0 0 0 16.9022 -10.8453 -0.7189 C 0 0 0 0 0 0 16.1359 -10.8062 -2.0487 C 0 0 0 0 0 0 15.6856 -9.4022 -2.4036 C 0 0 0 0 0 0 16.5200 -8.5620 -3.1672 C 0 0 0 0 0 0 16.1067 -7.2565 -3.4952 C 0 0 0 0 0 0 14.8464 -6.7760 -3.0643 C 0 0 0 0 0 0 14.0209 -7.6198 -2.2905 C 0 0 0 0 0 0 14.4353 -8.9251 -1.9634 C 0 0 0 0 0 0 14.3582 -5.4696 -3.3388 N 0 0 0 0 0 0 14.7907 -4.5448 -4.2153 C 0 0 0 0 0 0 15.7493 -4.6883 -4.9699 O 0 0 0 0 0 0 14.0103 -3.2287 -4.2460 C 0 0 0 0 0 0 12.6997 -3.4305 -3.7229 O 0 0 0 0 0 0 11.8645 -2.3854 -3.6114 C 0 0 0 0 0 0 12.1760 -1.2327 -3.9088 O 0 0 0 0 0 0 10.5259 -2.7665 -3.0739 C 0 0 0 0 0 0 10.1759 -4.1302 -2.8276 C 0 0 0 0 0 0 8.9027 -4.4825 -2.3167 C 0 0 0 0 0 0 8.0048 -3.4336 -2.0668 C 0 0 0 0 0 0 8.3281 -2.1230 -2.3016 C 0 0 0 0 0 0 9.5809 -1.7389 -2.8073 C 0 0 0 0 0 0 7.1496 -1.3025 -1.9269 C 0 0 0 0 0 0 7.0851 -0.0761 -1.9937 O 0 0 0 0 0 0 6.2003 -2.1710 -1.4995 N 0 0 0 0 0 0 6.6177 -3.4600 -1.5406 C 0 0 0 0 0 0 6.0032 -4.4722 -1.2073 O 0 0 0 0 0 0 4.8755 -1.7599 -1.0279 C 0 0 0 0 0 0 4.8705 -1.4833 0.4847 C 0 0 0 0 0 0 3.4999 -1.0591 0.9715 C 0 0 0 0 0 0 2.5721 -2.0280 1.4076 C 0 0 0 0 0 0 1.2958 -1.6335 1.8542 C 0 0 0 0 0 0 0.9429 -0.2701 1.8647 C 0 0 0 0 0 0 1.8665 0.6990 1.4273 C 0 0 0 0 0 0 3.1430 0.3055 0.9806 C 0 0 0 0 0 0 18.4472 -13.3127 1.2221 H 0 0 0 0 0 0 19.0238 -11.6730 0.9416 H 0 0 0 0 0 0 17.5107 -11.9409 1.8061 H 0 0 0 0 0 0 16.5024 -12.9249 -0.2808 H 0 0 0 0 0 0 18.0018 -12.6595 -1.1369 H 0 0 0 0 0 0 17.7671 -10.1833 -0.7818 H 0 0 0 0 0 0 16.2683 -10.4477 0.0750 H 0 0 0 0 0 0 15.2632 -11.4589 -1.9995 H 0 0 0 0 0 0 16.7612 -11.1939 -2.8542 H 0 0 0 0 0 0 17.4851 -8.9129 -3.5033 H 0 0 0 0 0 0 16.7811 -6.6432 -4.0732 H 0 0 0 0 0 0 13.0582 -7.2771 -1.9412 H 0 0 0 0 0 0 13.7910 -9.5586 -1.3712 H 0 0 0 0 0 0 13.5261 -5.1927 -2.8421 H 0 0 0 0 0 0 13.9573 -2.8661 -5.2744 H 0 0 0 0 0 0 14.5544 -2.4877 -3.6576 H 0 0 0 0 0 0 10.8781 -4.9245 -3.0350 H 0 0 0 0 0 0 8.6256 -5.5107 -2.1282 H 0 0 0 0 0 0 9.8070 -0.6952 -2.9830 H 0 0 0 0 0 0 4.1428 -2.5337 -1.2651 H 0 0 0 0 0 0 4.5522 -0.8680 -1.5682 H 0 0 0 0 0 0 5.5901 -0.7010 0.7314 H 0 0 0 0 0 0 5.1810 -2.3725 1.0359 H 0 0 0 0 0 0 2.8343 -3.0764 1.3992 H 0 0 0 0 0 0 0.5870 -2.3774 2.1878 H 0 0 0 0 0 0 -0.0363 0.0322 2.2069 H 0 0 0 0 0 0 1.5956 1.7449 1.4333 H 0 0 0 0 0 0 3.8451 1.0548 0.6431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 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 53 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC01783357 > 25.8465 > 8.91299e-05 > 1 $$$$ ZINC01784269 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.7084 -10.0215 5.8839 C 0 0 0 0 0 0 1.7984 -9.7022 6.7346 O 0 0 0 0 0 0 2.6964 -8.7365 6.3272 C 0 0 0 0 0 0 2.6077 -8.0553 5.0870 C 0 0 0 0 0 0 3.5585 -7.0779 4.7264 C 0 0 0 0 0 0 4.6095 -6.7803 5.6199 C 0 0 0 0 0 0 4.7070 -7.4502 6.8527 C 0 0 0 0 0 0 3.7530 -8.4322 7.2156 C 0 0 0 0 0 0 3.7853 -9.1277 8.4059 O 0 0 0 0 0 0 4.8396 -8.8684 9.3238 C 0 0 0 0 0 0 4.7455 -9.7213 10.5776 C 0 0 0 0 0 0 3.8622 -10.8212 10.6453 C 0 0 0 0 0 0 3.7959 -11.6076 11.8123 C 0 0 0 0 0 0 4.6143 -11.3011 12.9165 C 0 0 0 0 0 0 5.5001 -10.2083 12.8528 C 0 0 0 0 0 0 5.5662 -9.4219 11.6856 C 0 0 0 0 0 0 3.4316 -6.3934 3.4298 C 0 0 0 0 0 0 4.2666 -5.4945 3.0468 N 0 0 0 0 0 0 4.0570 -4.9276 1.8360 N 0 0 0 0 0 0 4.8088 -3.9373 1.3350 C 0 0 0 0 0 0 5.7655 -3.4321 1.9181 O 0 0 0 0 0 0 4.4094 -3.4136 -0.0401 C 0 0 0 0 0 0 3.5935 -2.1985 0.0947 N 0 0 0 0 0 0 4.2697 -0.9821 0.3767 C 0 0 0 0 0 0 3.7029 0.1902 0.4590 N 0 0 0 0 0 0 2.3409 0.1549 0.2535 C 0 0 0 0 0 0 1.5661 -0.9409 -0.0121 C 0 0 0 0 0 0 2.2506 -2.2542 -0.0942 C 0 0 0 0 0 0 1.6376 -3.3047 -0.3021 O 0 0 0 0 0 0 0.1809 -0.6518 -0.1722 C 0 0 0 0 0 0 -0.0962 0.6858 -0.0238 C 0 0 0 0 0 0 1.3650 1.5976 0.3113 S 0 0 0 0 0 0 -1.3869 1.3687 -0.1241 C 0 0 0 0 0 0 -2.4458 0.7792 -0.8515 C 0 0 0 0 0 0 -3.6980 1.4166 -0.9528 C 0 0 0 0 0 0 -3.9102 2.6560 -0.3218 C 0 0 0 0 0 0 -2.8677 3.2534 0.4101 C 0 0 0 0 0 0 -1.6168 2.6129 0.5082 C 0 0 0 0 0 0 0.0959 -10.7877 6.3592 H 0 0 0 0 0 0 0.0715 -9.1536 5.7082 H 0 0 0 0 0 0 1.0516 -10.4208 4.9286 H 0 0 0 0 0 0 1.8094 -8.2734 4.3952 H 0 0 0 0 0 0 5.3500 -6.0342 5.3661 H 0 0 0 0 0 0 5.5270 -7.1889 7.5029 H 0 0 0 0 0 0 5.8030 -9.0695 8.8530 H 0 0 0 0 0 0 4.8187 -7.8191 9.6227 H 0 0 0 0 0 0 3.2309 -11.0652 9.8024 H 0 0 0 0 0 0 3.1162 -12.4461 11.8582 H 0 0 0 0 0 0 4.5627 -11.9046 13.8113 H 0 0 0 0 0 0 6.1293 -9.9734 13.6991 H 0 0 0 0 0 0 6.2490 -8.5859 11.6424 H 0 0 0 0 0 0 2.5936 -6.6721 2.7884 H 0 0 0 0 0 0 3.2590 -5.2634 1.3156 H 0 0 0 0 0 0 3.9110 -4.1985 -0.6116 H 0 0 0 0 0 0 5.3188 -3.1916 -0.6010 H 0 0 0 0 0 0 5.3456 -1.0996 0.5212 H 0 0 0 0 0 0 -0.5415 -1.4272 -0.3811 H 0 0 0 0 0 0 -2.3007 -0.1687 -1.3475 H 0 0 0 0 0 0 -4.4950 0.9536 -1.5162 H 0 0 0 0 0 0 -4.8701 3.1467 -0.3980 H 0 0 0 0 0 0 -3.0260 4.2034 0.8995 H 0 0 0 0 0 0 -0.8360 3.0873 1.0834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 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 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01784269 > 5.11543 > 7.36753e-05 > 1 $$$$ ZINC01784509 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.4107 -5.1037 -2.4109 C 0 0 0 0 0 0 4.3753 -3.7606 -1.9538 O 0 0 0 0 0 0 5.5393 -3.1913 -1.4787 C 0 0 0 0 0 0 6.7833 -3.8698 -1.4333 C 0 0 0 0 0 0 7.9396 -3.2326 -0.9370 C 0 0 0 0 0 0 7.8470 -1.9003 -0.4811 C 0 0 0 0 0 0 6.6178 -1.2179 -0.5217 C 0 0 0 0 0 0 5.4560 -1.8568 -1.0200 C 0 0 0 0 0 0 4.2192 -1.2509 -1.0888 O 0 0 0 0 0 0 4.0908 0.0976 -0.6573 C 0 0 0 0 0 0 2.6748 0.6272 -0.8097 C 0 0 0 0 0 0 1.7106 -0.0790 -1.5621 C 0 0 0 0 0 0 0.4054 0.4324 -1.7018 C 0 0 0 0 0 0 0.0578 1.6539 -1.0933 C 0 0 0 0 0 0 1.0167 2.3645 -0.3459 C 0 0 0 0 0 0 2.3219 1.8528 -0.2063 C 0 0 0 0 0 0 9.2118 -3.9715 -0.9062 C 0 0 0 0 0 0 10.2987 -3.4442 -0.4674 N 0 0 0 0 0 0 11.4099 -4.2157 -0.4829 N 0 0 0 0 0 0 12.5990 -3.8273 -0.0014 C 0 0 0 0 0 0 12.8173 -2.7322 0.5117 O 0 0 0 0 0 0 13.7206 -4.8552 -0.0813 C 0 0 0 0 0 0 13.7636 -5.6409 1.1600 N 0 0 0 0 0 0 14.4280 -5.0653 2.2703 C 0 0 0 0 0 0 14.6280 -5.6588 3.4126 N 0 0 0 0 0 0 14.1087 -6.9331 3.4677 C 0 0 0 0 0 0 13.4181 -7.6093 2.4925 C 0 0 0 0 0 0 13.2177 -6.8828 1.2008 C 0 0 0 0 0 0 12.5914 -7.3531 0.2474 O 0 0 0 0 0 0 13.0072 -8.9284 2.8886 C 0 0 0 0 0 0 13.4243 -9.2211 4.1626 C 0 0 0 0 0 0 14.2910 -7.9036 4.9006 S 0 0 0 0 0 0 12.2488 -9.8370 2.0312 C 0 0 0 0 0 0 10.9131 -9.5471 1.6820 C 0 0 0 0 0 0 10.1816 -10.4383 0.8725 C 0 0 0 0 0 0 10.7816 -11.6271 0.4138 C 0 0 0 0 0 0 12.1123 -11.9245 0.7667 C 0 0 0 0 0 0 12.8425 -11.0324 1.5764 C 0 0 0 0 0 0 3.4141 -5.3956 -2.7418 H 0 0 0 0 0 0 5.0859 -5.2184 -3.2599 H 0 0 0 0 0 0 4.7067 -5.7884 -1.6151 H 0 0 0 0 0 0 6.8679 -4.8881 -1.7787 H 0 0 0 0 0 0 8.7197 -1.3910 -0.0957 H 0 0 0 0 0 0 6.5956 -0.2013 -0.1619 H 0 0 0 0 0 0 4.7536 0.7408 -1.2382 H 0 0 0 0 0 0 4.3735 0.1771 0.3936 H 0 0 0 0 0 0 1.9683 -1.0168 -2.0340 H 0 0 0 0 0 0 -0.3280 -0.1142 -2.2766 H 0 0 0 0 0 0 -0.9435 2.0454 -1.2008 H 0 0 0 0 0 0 0.7512 3.3024 0.1199 H 0 0 0 0 0 0 3.0534 2.4036 0.3670 H 0 0 0 0 0 0 9.2103 -5.0002 -1.2713 H 0 0 0 0 0 0 11.3018 -5.1534 -0.8452 H 0 0 0 0 0 0 13.6015 -5.4743 -0.9723 H 0 0 0 0 0 0 14.6646 -4.3282 -0.2299 H 0 0 0 0 0 0 14.7817 -4.0475 2.0932 H 0 0 0 0 0 0 13.2610 -10.1336 4.7166 H 0 0 0 0 0 0 10.4510 -8.6361 2.0332 H 0 0 0 0 0 0 9.1608 -10.2091 0.6041 H 0 0 0 0 0 0 10.2215 -12.3107 -0.2078 H 0 0 0 0 0 0 12.5735 -12.8365 0.4166 H 0 0 0 0 0 0 13.8630 -11.2627 1.8461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 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 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC01784509 > 8.26637 > 6.46386e-05 > 1 $$$$ ZINC01785666 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.8663 3.4728 -4.4373 C 0 0 0 0 0 0 -7.3414 4.6011 -3.5496 C 0 0 0 0 0 0 -8.5734 5.2353 -3.7652 C 0 0 0 0 0 0 -8.9118 6.2612 -2.8698 C 0 0 0 0 0 0 -8.0957 6.6225 -1.8706 N 0 0 0 0 0 0 -6.9729 5.9291 -1.7537 C 0 0 0 0 0 0 -6.5294 4.9571 -2.5436 N 0 0 0 0 0 0 -5.8953 6.3999 -0.4250 S 0 0 0 0 0 0 -5.6163 4.8461 0.3824 C 0 0 0 0 0 0 -4.5048 4.3148 0.8836 C 0 0 0 0 0 0 -4.8657 2.9867 1.3534 C 0 0 0 0 0 0 -4.1377 2.1324 1.8583 O 0 0 0 0 0 0 -6.1881 2.8539 1.1270 N 0 0 0 0 0 0 -6.7305 3.9437 0.5555 C 0 0 0 0 0 0 -7.9240 4.1053 0.2980 O 0 0 0 0 0 0 -6.9581 1.6584 1.4865 C 0 0 0 0 0 0 -7.5071 1.7487 2.9197 C 0 0 0 0 0 0 -8.3061 0.5168 3.2942 C 0 0 0 0 0 0 -9.6974 0.4784 3.0652 C 0 0 0 0 0 0 -10.4385 -0.6691 3.4088 C 0 0 0 0 0 0 -9.7910 -1.7816 3.9805 C 0 0 0 0 0 0 -8.4013 -1.7468 4.2071 C 0 0 0 0 0 0 -7.6595 -0.5997 3.8639 C 0 0 0 0 0 0 -3.2236 4.8676 0.8552 N 0 0 0 0 0 0 -2.2251 4.7666 1.7582 C 0 0 0 0 0 0 -2.4342 4.3726 3.1002 C 0 0 0 0 0 0 -1.3558 4.3145 4.0035 C 0 0 0 0 0 0 -0.0568 4.6674 3.5830 C 0 0 0 0 0 0 0.1543 5.0686 2.2508 C 0 0 0 0 0 0 -0.9242 5.1249 1.3471 C 0 0 0 0 0 0 1.0097 4.6126 4.4432 O 0 0 0 0 0 0 0.9197 5.3180 5.6155 C 0 0 0 0 0 0 0.7345 6.7174 5.6102 C 0 0 0 0 0 0 0.6492 7.4246 6.8256 C 0 0 0 0 0 0 0.7542 6.7361 8.0501 C 0 0 0 0 0 0 0.9469 5.3406 8.0582 C 0 0 0 0 0 0 1.0318 4.6342 6.8422 C 0 0 0 0 0 0 -10.2119 7.0239 -2.9902 C 0 0 0 0 0 0 -5.7779 3.4634 -4.5023 H 0 0 0 0 0 0 -7.1945 2.5161 -4.0315 H 0 0 0 0 0 0 -7.2657 3.5775 -5.4458 H 0 0 0 0 0 0 -9.2307 4.9443 -4.5718 H 0 0 0 0 0 0 -7.7815 1.5215 0.7829 H 0 0 0 0 0 0 -6.3323 0.7697 1.3848 H 0 0 0 0 0 0 -6.6892 1.8694 3.6317 H 0 0 0 0 0 0 -8.1419 2.6296 3.0273 H 0 0 0 0 0 0 -10.1991 1.3275 2.6231 H 0 0 0 0 0 0 -11.5040 -0.6956 3.2324 H 0 0 0 0 0 0 -10.3595 -2.6617 4.2435 H 0 0 0 0 0 0 -7.9031 -2.6004 4.6432 H 0 0 0 0 0 0 -6.5926 -0.5804 4.0363 H 0 0 0 0 0 0 -3.0508 5.5175 0.1028 H 0 0 0 0 0 0 -3.4177 4.1139 3.4601 H 0 0 0 0 0 0 -1.5279 4.0023 5.0230 H 0 0 0 0 0 0 1.1487 5.3338 1.9236 H 0 0 0 0 0 0 -0.7371 5.4358 0.3300 H 0 0 0 0 0 0 0.6556 7.2469 4.6721 H 0 0 0 0 0 0 0.5044 8.4951 6.8177 H 0 0 0 0 0 0 0.6895 7.2783 8.9826 H 0 0 0 0 0 0 1.0309 4.8114 8.9962 H 0 0 0 0 0 0 1.1812 3.5644 6.8469 H 0 0 0 0 0 0 -10.0486 7.9609 -3.5220 H 0 0 0 0 0 0 -10.9579 6.4420 -3.5309 H 0 0 0 0 0 0 -10.6121 7.2540 -2.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 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 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 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 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 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01785666 > -90.35 > 9.71765e-05 > 1 $$$$ ZINC01785704 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.6253 -8.5372 2.1403 C 0 0 0 0 0 0 -3.7762 -8.2174 0.9046 C 0 0 0 0 0 0 -3.3235 -6.7505 0.8654 C 0 0 0 0 0 0 -2.4728 -6.4276 -0.3712 C 0 0 0 0 0 0 -2.0333 -4.9763 -0.3951 C 0 0 0 0 0 0 -0.8204 -4.5931 0.2110 C 0 0 0 0 0 0 -0.4111 -3.2460 0.1931 C 0 0 0 0 0 0 -1.2118 -2.2638 -0.4388 C 0 0 0 0 0 0 -2.4315 -2.6532 -1.0329 C 0 0 0 0 0 0 -2.8393 -4.0007 -1.0144 C 0 0 0 0 0 0 -0.8779 -0.8831 -0.4822 N 0 0 0 0 0 0 0.3029 -0.2815 -0.2607 C 0 0 0 0 0 0 1.3709 -0.8617 -0.0770 O 0 0 0 0 0 0 0.2666 1.2148 -0.3659 C 0 0 0 0 0 0 -0.8407 1.9557 0.1081 C 0 0 0 0 0 0 -0.8404 3.3604 0.0179 C 0 0 0 0 0 0 0.2627 4.0322 -0.5416 C 0 0 0 0 0 0 1.3752 3.3043 -1.0198 C 0 0 0 0 0 0 1.3750 1.9000 -0.9082 C 0 0 0 0 0 0 2.4685 3.9015 -1.5335 N 0 0 0 0 0 0 2.6123 5.1929 -2.0369 C 0 0 0 0 0 0 1.8075 5.9676 -2.7758 C 0 0 0 0 0 0 2.4977 7.2059 -3.0557 C 0 0 0 0 0 0 2.0975 8.1741 -3.7026 O 0 0 0 0 0 0 3.7013 7.0912 -2.4679 N 0 0 0 0 0 0 3.8534 5.9055 -1.8558 C 0 0 0 0 0 0 4.8587 5.5031 -1.2714 O 0 0 0 0 0 0 4.7398 8.1256 -2.5165 C 0 0 0 0 0 0 5.6531 7.9568 -3.7420 C 0 0 0 0 0 0 6.7270 9.0246 -3.7928 C 0 0 0 0 0 0 6.4847 10.2411 -4.4645 C 0 0 0 0 0 0 7.4812 11.2356 -4.5066 C 0 0 0 0 0 0 8.7218 11.0177 -3.8765 C 0 0 0 0 0 0 8.9652 9.8051 -3.2027 C 0 0 0 0 0 0 7.9693 8.8100 -3.1601 C 0 0 0 0 0 0 0.2424 5.5660 -3.3942 Cl 0 0 0 0 0 0 -4.9317 -9.5836 2.1420 H 0 0 0 0 0 0 -4.0692 -8.3537 3.0603 H 0 0 0 0 0 0 -5.5290 -7.9276 2.1680 H 0 0 0 0 0 0 -4.3491 -8.4490 0.0056 H 0 0 0 0 0 0 -2.9031 -8.8713 0.8901 H 0 0 0 0 0 0 -2.7518 -6.5213 1.7660 H 0 0 0 0 0 0 -4.1978 -6.0983 0.8825 H 0 0 0 0 0 0 -3.0337 -6.6455 -1.2811 H 0 0 0 0 0 0 -1.5896 -7.0676 -0.3972 H 0 0 0 0 0 0 -0.1978 -5.3304 0.6969 H 0 0 0 0 0 0 0.5193 -2.9911 0.6782 H 0 0 0 0 0 0 -3.0659 -1.9239 -1.5149 H 0 0 0 0 0 0 -3.7744 -4.2830 -1.4762 H 0 0 0 0 0 0 -1.6184 -0.2575 -0.7515 H 0 0 0 0 0 0 -1.6865 1.4588 0.5623 H 0 0 0 0 0 0 -1.6819 3.9274 0.3893 H 0 0 0 0 0 0 0.2471 5.1108 -0.5788 H 0 0 0 0 0 0 2.2267 1.3286 -1.2517 H 0 0 0 0 0 0 3.3489 3.4583 -1.2948 H 0 0 0 0 0 0 4.2776 9.1146 -2.5334 H 0 0 0 0 0 0 5.3375 8.0939 -1.6034 H 0 0 0 0 0 0 6.1305 6.9758 -3.7277 H 0 0 0 0 0 0 5.0670 8.0011 -4.6614 H 0 0 0 0 0 0 5.5335 10.4162 -4.9468 H 0 0 0 0 0 0 7.2928 12.1663 -5.0218 H 0 0 0 0 0 0 9.4857 11.7809 -3.9086 H 0 0 0 0 0 0 9.9157 9.6381 -2.7172 H 0 0 0 0 0 0 8.1612 7.8833 -2.6380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC01785704 > 26.0497 > 0.000113329 > 1 $$$$ ZINC01785765 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 18.9363 -7.3622 -0.4687 C 0 0 0 0 0 0 17.5132 -6.8655 -0.7375 C 0 0 0 0 0 0 16.6728 -7.9778 -0.9940 O 0 0 0 0 0 0 15.3649 -7.7809 -1.2579 C 0 0 0 0 0 0 14.8562 -6.6563 -1.2881 O 0 0 0 0 0 0 14.6044 -9.0592 -1.5064 C 0 0 0 0 0 0 15.2859 -10.2967 -1.3629 C 0 0 0 0 0 0 14.6318 -11.5233 -1.5700 C 0 0 0 0 0 0 13.2743 -11.5386 -1.9203 C 0 0 0 0 0 0 12.5760 -10.3292 -2.0701 C 0 0 0 0 0 0 13.2218 -9.0802 -1.8819 C 0 0 0 0 0 0 12.5041 -7.8528 -2.0264 N 0 0 0 0 0 0 11.3626 -7.5707 -2.6772 C 0 0 0 0 0 0 10.6232 -8.3956 -3.2109 O 0 0 0 0 0 0 10.9711 -6.1220 -2.6463 C 0 0 0 0 0 0 11.9438 -5.0966 -2.6947 C 0 0 0 0 0 0 11.5464 -3.7466 -2.6844 C 0 0 0 0 0 0 10.1806 -3.4115 -2.6315 C 0 0 0 0 0 0 9.1963 -4.4250 -2.5827 C 0 0 0 0 0 0 9.6037 -5.7737 -2.6095 C 0 0 0 0 0 0 7.8708 -4.1680 -2.5678 N 0 0 0 0 0 0 7.1961 -2.9910 -2.2327 C 0 0 0 0 0 0 6.0579 -2.5425 -2.7652 C 0 0 0 0 0 0 5.6747 -1.3205 -2.0998 C 0 0 0 0 0 0 4.7058 -0.5961 -2.3290 O 0 0 0 0 0 0 6.6107 -1.1184 -1.1577 N 0 0 0 0 0 0 7.5541 -2.0768 -1.1612 C 0 0 0 0 0 0 8.5140 -2.1372 -0.3938 O 0 0 0 0 0 0 6.6076 0.0210 -0.2336 C 0 0 0 0 0 0 7.4061 1.2084 -0.7962 C 0 0 0 0 0 0 7.4092 2.3859 0.1573 C 0 0 0 0 0 0 8.4099 2.4934 1.1456 C 0 0 0 0 0 0 8.4096 3.5851 2.0356 C 0 0 0 0 0 0 7.4085 4.5713 1.9413 C 0 0 0 0 0 0 6.4064 4.4646 0.9574 C 0 0 0 0 0 0 6.4058 3.3732 0.0670 C 0 0 0 0 0 0 5.1763 -3.2981 -4.0452 Cl 0 0 0 0 0 0 19.3300 -7.9079 -1.3265 H 0 0 0 0 0 0 19.6069 -6.5266 -0.2678 H 0 0 0 0 0 0 18.9631 -8.0273 0.3948 H 0 0 0 0 0 0 17.5059 -6.1899 -1.5942 H 0 0 0 0 0 0 17.1397 -6.3092 0.1236 H 0 0 0 0 0 0 16.3295 -10.3315 -1.0855 H 0 0 0 0 0 0 15.1709 -12.4528 -1.4537 H 0 0 0 0 0 0 12.7630 -12.4782 -2.0723 H 0 0 0 0 0 0 11.5294 -10.3940 -2.3248 H 0 0 0 0 0 0 12.9811 -7.0380 -1.6617 H 0 0 0 0 0 0 12.9977 -5.3303 -2.7535 H 0 0 0 0 0 0 12.2898 -2.9638 -2.7239 H 0 0 0 0 0 0 9.9081 -2.3676 -2.6414 H 0 0 0 0 0 0 8.8659 -6.5639 -2.5899 H 0 0 0 0 0 0 7.3028 -4.9024 -2.9657 H 0 0 0 0 0 0 7.0241 -0.2817 0.7292 H 0 0 0 0 0 0 5.5815 0.3309 -0.0263 H 0 0 0 0 0 0 6.9879 1.5277 -1.7521 H 0 0 0 0 0 0 8.4375 0.9123 -0.9942 H 0 0 0 0 0 0 9.1782 1.7376 1.2261 H 0 0 0 0 0 0 9.1770 3.6646 2.7918 H 0 0 0 0 0 0 7.4080 5.4081 2.6246 H 0 0 0 0 0 0 5.6365 5.2191 0.8861 H 0 0 0 0 0 0 5.6314 3.2952 -0.6828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 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 21 52 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01785765 > 39.4203 > 9.50497e-05 > 1 $$$$ ZINC01785778 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 11.8729 17.7479 -2.6919 C 0 0 0 0 0 0 12.6719 16.6728 -2.2207 O 0 0 0 0 0 0 12.0402 15.6098 -1.6143 C 0 0 0 0 0 0 12.8609 14.5717 -1.1318 C 0 0 0 0 0 0 12.3019 13.4441 -0.4999 C 0 0 0 0 0 0 10.9049 13.3339 -0.3430 C 0 0 0 0 0 0 10.0774 14.3749 -0.8170 C 0 0 0 0 0 0 10.6370 15.5028 -1.4494 C 0 0 0 0 0 0 10.3413 12.1478 0.3035 C 0 0 0 0 0 0 10.8679 11.6047 1.4098 N 0 0 0 0 0 0 10.0860 10.5026 1.7273 N 0 0 0 0 0 0 9.1403 10.4390 0.7878 C 0 0 0 0 0 0 9.2695 11.4374 -0.0994 N 0 0 0 0 0 0 8.4722 11.6620 -1.2433 C 0 0 0 0 0 0 9.0299 11.5166 -2.5318 C 0 0 0 0 0 0 8.2395 11.7557 -3.6727 C 0 0 0 0 0 0 6.8918 12.1394 -3.5295 C 0 0 0 0 0 0 6.3331 12.2851 -2.2447 C 0 0 0 0 0 0 7.1214 12.0480 -1.1020 C 0 0 0 0 0 0 7.8898 9.1963 0.6860 S 0 0 0 0 0 0 8.1841 8.3624 2.2856 C 0 0 0 0 0 0 7.2288 7.2075 2.5858 C 0 0 0 0 0 0 7.1915 6.7286 3.7163 O 0 0 0 0 0 0 6.4690 6.7652 1.5729 N 0 0 0 0 0 0 5.5740 5.7502 1.6691 N 0 0 0 0 0 0 4.9086 5.4520 0.6120 C 0 0 0 0 0 0 3.9137 4.4012 0.5366 C 0 0 0 0 0 0 3.3089 4.2019 -0.6580 C 0 0 0 0 0 0 2.2397 3.2445 -0.9962 C 0 0 0 0 0 0 2.2731 2.6195 -2.2616 C 0 0 0 0 0 0 1.2834 1.6875 -2.6308 C 0 0 0 0 0 0 0.2461 1.3700 -1.7344 C 0 0 0 0 0 0 0.2014 1.9873 -0.4706 C 0 0 0 0 0 0 1.1929 2.9182 -0.1041 C 0 0 0 0 0 0 3.5624 3.4468 1.9395 Cl 0 0 0 0 0 0 11.3165 18.2172 -1.8794 H 0 0 0 0 0 0 12.5174 18.5089 -3.1318 H 0 0 0 0 0 0 11.1772 17.4186 -3.4648 H 0 0 0 0 0 0 13.9327 14.6444 -1.2465 H 0 0 0 0 0 0 12.9483 12.6595 -0.1324 H 0 0 0 0 0 0 9.0062 14.3165 -0.6940 H 0 0 0 0 0 0 9.9670 16.2736 -1.7977 H 0 0 0 0 0 0 10.0646 11.2268 -2.6500 H 0 0 0 0 0 0 8.6686 11.6465 -4.6585 H 0 0 0 0 0 0 6.2866 12.3231 -4.4062 H 0 0 0 0 0 0 5.2992 12.5802 -2.1358 H 0 0 0 0 0 0 6.6864 12.1638 -0.1193 H 0 0 0 0 0 0 8.1011 9.0928 3.0913 H 0 0 0 0 0 0 9.2029 7.9742 2.3110 H 0 0 0 0 0 0 6.5545 7.2264 0.6783 H 0 0 0 0 0 0 5.0627 5.9965 -0.3213 H 0 0 0 0 0 0 3.5993 4.8212 -1.4955 H 0 0 0 0 0 0 3.0673 2.8468 -2.9576 H 0 0 0 0 0 0 1.3223 1.2135 -3.6007 H 0 0 0 0 0 0 -0.5133 0.6543 -2.0147 H 0 0 0 0 0 0 -0.5940 1.7484 0.2203 H 0 0 0 0 0 0 1.1290 3.3906 0.8646 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 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 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 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 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC01785778 > 34.9045 > 9.71592e-05 > 1 $$$$ ZINC01785800 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.4309 -5.3051 2.7634 C 0 0 0 0 0 0 -6.6360 -4.2757 1.6460 C 0 0 0 0 0 0 -5.4057 -3.3805 1.4378 C 0 0 0 0 0 0 -5.6085 -2.3485 0.3193 C 0 0 0 0 0 0 -4.3858 -1.4724 0.1264 C 0 0 0 0 0 0 -3.3690 -1.8597 -0.7687 C 0 0 0 0 0 0 -2.2330 -1.0466 -0.9444 C 0 0 0 0 0 0 -2.1006 0.1656 -0.2336 C 0 0 0 0 0 0 -3.1193 0.5445 0.6739 C 0 0 0 0 0 0 -4.2547 -0.2697 0.8487 C 0 0 0 0 0 0 -0.9172 0.9220 -0.4506 N 0 0 0 0 0 0 -0.6540 2.2039 -0.1461 C 0 0 0 0 0 0 -1.4693 3.0084 0.2999 O 0 0 0 0 0 0 0.7357 2.6524 -0.5001 C 0 0 0 0 0 0 1.8491 1.7991 -0.3214 C 0 0 0 0 0 0 3.1465 2.2439 -0.6445 C 0 0 0 0 0 0 3.3546 3.5416 -1.1540 C 0 0 0 0 0 0 2.2466 4.4058 -1.3005 C 0 0 0 0 0 0 0.9496 3.9636 -0.9755 C 0 0 0 0 0 0 4.6173 3.9253 -1.4275 N 0 0 0 0 0 0 5.0611 4.9937 -2.2043 C 0 0 0 0 0 0 4.6239 5.5133 -3.3588 C 0 0 0 0 0 0 5.5083 6.5919 -3.7369 C 0 0 0 0 0 0 5.4495 7.3153 -4.7313 O 0 0 0 0 0 0 6.4457 6.6465 -2.7746 N 0 0 0 0 0 0 6.2583 5.7072 -1.8333 C 0 0 0 0 0 0 6.9768 5.4868 -0.8587 O 0 0 0 0 0 0 7.5626 7.5970 -2.7704 C 0 0 0 0 0 0 8.7843 7.0416 -3.5209 C 0 0 0 0 0 0 9.9397 8.0220 -3.5158 C 0 0 0 0 0 0 10.0635 8.9755 -4.5479 C 0 0 0 0 0 0 11.1343 9.8904 -4.5398 C 0 0 0 0 0 0 12.0832 9.8560 -3.4996 C 0 0 0 0 0 0 11.9601 8.9070 -2.4663 C 0 0 0 0 0 0 10.8897 7.9916 -2.4735 C 0 0 0 0 0 0 3.2945 4.9628 -4.3192 Cl 0 0 0 0 0 0 -6.2300 -4.8177 3.7180 H 0 0 0 0 0 0 -7.3189 -5.9254 2.8891 H 0 0 0 0 0 0 -5.5932 -5.9673 2.5425 H 0 0 0 0 0 0 -7.5035 -3.6578 1.8820 H 0 0 0 0 0 0 -6.8727 -4.7964 0.7171 H 0 0 0 0 0 0 -4.5389 -4.0004 1.2043 H 0 0 0 0 0 0 -5.1706 -2.8619 2.3684 H 0 0 0 0 0 0 -6.4683 -1.7156 0.5435 H 0 0 0 0 0 0 -5.8381 -2.8525 -0.6205 H 0 0 0 0 0 0 -3.4568 -2.7832 -1.3226 H 0 0 0 0 0 0 -1.4677 -1.3642 -1.6373 H 0 0 0 0 0 0 -3.0510 1.4528 1.2538 H 0 0 0 0 0 0 -5.0234 0.0340 1.5446 H 0 0 0 0 0 0 -0.1736 0.4501 -0.9367 H 0 0 0 0 0 0 1.7220 0.8040 0.0799 H 0 0 0 0 0 0 3.9826 1.5746 -0.5010 H 0 0 0 0 0 0 2.3732 5.4199 -1.6479 H 0 0 0 0 0 0 0.1109 4.6370 -1.0888 H 0 0 0 0 0 0 5.3192 3.5818 -0.7819 H 0 0 0 0 0 0 7.2484 8.5399 -3.2224 H 0 0 0 0 0 0 7.8391 7.8394 -1.7425 H 0 0 0 0 0 0 9.1140 6.1047 -3.0692 H 0 0 0 0 0 0 8.5221 6.8102 -4.5545 H 0 0 0 0 0 0 9.3366 9.0100 -5.3470 H 0 0 0 0 0 0 11.2265 10.6197 -5.3315 H 0 0 0 0 0 0 12.9040 10.5585 -3.4934 H 0 0 0 0 0 0 12.6862 8.8817 -1.6667 H 0 0 0 0 0 0 10.7989 7.2686 -1.6753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC01785800 > 33.1015 > 7.70096e-05 > 1 $$$$ ZINC01786945 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.7675 -5.4098 7.4742 C 0 0 0 0 0 0 9.6965 -4.3138 6.9416 C 0 0 0 0 0 0 9.1599 -3.6841 5.6715 C 0 0 0 0 0 0 8.3108 -2.5614 5.7404 C 0 0 0 0 0 0 7.8099 -1.9754 4.5619 C 0 0 0 0 0 0 8.1589 -2.5044 3.2963 C 0 0 0 0 0 0 8.9975 -3.6375 3.2353 C 0 0 0 0 0 0 9.4984 -4.2227 4.4141 C 0 0 0 0 0 0 7.6809 -1.9831 2.0647 N 0 0 0 0 0 0 7.1767 -0.7678 1.7818 C 0 0 0 0 0 0 7.0190 0.1300 2.6117 O 0 0 0 0 0 0 6.7664 -0.5589 0.3157 C 0 0 2 0 0 0 6.6880 -1.5469 -0.1445 H 0 0 0 0 0 0 7.8317 0.2672 -0.4361 C 0 0 1 0 0 0 8.8168 -0.0673 -0.1073 H 0 0 0 0 0 0 7.7600 -0.0198 -1.9430 C 0 0 0 0 0 0 7.4948 0.9181 -2.7277 O 0 0 0 0 0 0 7.6748 1.6569 -0.1487 O 0 0 0 0 0 0 8.7185 2.4909 -0.2280 C 0 0 0 0 0 0 9.8908 2.1292 -0.3644 O 0 0 0 0 0 0 8.3228 3.9200 -0.0412 C 0 0 0 0 0 0 6.9686 4.3050 0.1142 C 0 0 0 0 0 0 6.6252 5.6596 0.2938 C 0 0 0 0 0 0 7.6301 6.6451 0.3189 C 0 0 0 0 0 0 8.9792 6.2749 0.1620 C 0 0 0 0 0 0 9.3222 4.9199 -0.0174 C 0 0 0 0 0 0 5.4811 0.0670 0.2193 O 0 0 0 0 0 0 4.3545 -0.5575 0.5972 C 0 0 0 0 0 0 4.3178 -1.7073 1.0441 O 0 0 0 0 0 0 3.1427 0.2964 0.4261 C 0 0 0 0 0 0 1.8940 -0.1651 0.9022 C 0 0 0 0 0 0 0.7344 0.6220 0.7546 C 0 0 0 0 0 0 0.8118 1.8792 0.1260 C 0 0 0 0 0 0 2.0487 2.3477 -0.3559 C 0 0 0 0 0 0 3.2083 1.5617 -0.2074 C 0 0 0 0 0 0 7.7790 -5.0090 7.7005 H 0 0 0 0 0 0 8.6433 -6.2081 6.7420 H 0 0 0 0 0 0 9.1670 -5.8514 8.3871 H 0 0 0 0 0 0 10.6876 -4.7258 6.7473 H 0 0 0 0 0 0 9.8309 -3.5387 7.6972 H 0 0 0 0 0 0 8.0344 -2.1433 6.6971 H 0 0 0 0 0 0 7.1516 -1.1245 4.6524 H 0 0 0 0 0 0 9.2699 -4.0637 2.2805 H 0 0 0 0 0 0 10.1425 -5.0870 4.3470 H 0 0 0 0 0 0 7.7809 -2.5839 1.2597 H 0 0 0 0 0 0 6.1826 3.5628 0.0906 H 0 0 0 0 0 0 5.5880 5.9377 0.4082 H 0 0 0 0 0 0 7.3656 7.6832 0.4537 H 0 0 0 0 0 0 9.7533 7.0276 0.1756 H 0 0 0 0 0 0 10.3598 4.6433 -0.1413 H 0 0 0 0 0 0 1.8256 -1.1298 1.3850 H 0 0 0 0 0 0 -0.2134 0.2582 1.1227 H 0 0 0 0 0 0 -0.0762 2.4826 0.0092 H 0 0 0 0 0 0 2.1137 3.3084 -0.8456 H 0 0 0 0 0 0 4.1471 1.9364 -0.5942 H 0 0 0 0 0 0 7.9754 -1.2057 -2.2817 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 27 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 16 56 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 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 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC01786945 > 12_S_27_10_14_13 > 14_S_18_16_12_15 > -16.8782 > 6.47415e-05 > 1 > 12_S_27_10_14_13 > 14_S_18_16_12_15 $$$$ ZINC01786947 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.5846 3.6723 3.2968 C 0 0 0 0 0 0 0.3015 3.5373 1.7968 C 0 0 0 0 0 0 0.5459 2.1267 1.2989 C 0 0 0 0 0 0 -0.4946 1.1766 1.3181 C 0 0 0 0 0 0 -0.2653 -0.1339 0.8568 C 0 0 0 0 0 0 1.0023 -0.5103 0.3645 C 0 0 0 0 0 0 2.0485 0.4431 0.3603 C 0 0 0 0 0 0 1.8186 1.7534 0.8222 C 0 0 0 0 0 0 1.1587 -1.8546 -0.0663 N 0 0 0 0 0 0 2.0915 -2.3984 -0.8697 C 0 0 0 0 0 0 3.0308 -1.7736 -1.3669 O 0 0 0 0 0 0 1.9330 -3.9057 -1.1233 C 0 0 1 0 0 0 1.2620 -4.2965 -0.3544 H 0 0 0 0 0 0 1.3142 -4.1624 -2.5138 C 0 0 2 0 0 0 0.5349 -3.4176 -2.6828 H 0 0 0 0 0 0 0.6162 -5.5300 -2.5400 C 0 0 0 0 0 0 1.0229 -6.4039 -3.3379 O 0 0 0 0 0 0 2.3127 -4.0525 -3.5285 O 0 0 0 0 0 0 1.9780 -3.7154 -4.7797 C 0 0 0 0 0 0 0.8637 -3.3049 -5.1165 O 0 0 0 0 0 0 3.1341 -3.8023 -5.7229 C 0 0 0 0 0 0 4.4024 -4.2765 -5.3070 C 0 0 0 0 0 0 5.4760 -4.3429 -6.2170 C 0 0 0 0 0 0 5.2948 -3.9377 -7.5529 C 0 0 0 0 0 0 4.0379 -3.4679 -7.9788 C 0 0 0 0 0 0 2.9645 -3.4016 -7.0682 C 0 0 0 0 0 0 3.1854 -4.5897 -0.9936 O 0 0 0 0 0 0 3.8141 -4.7069 0.1866 C 0 0 0 0 0 0 3.3789 -4.2559 1.2498 O 0 0 0 0 0 0 5.1097 -5.4387 0.0738 C 0 0 0 0 0 0 5.5145 -6.0511 -1.1377 C 0 0 0 0 0 0 6.7430 -6.7361 -1.2168 C 0 0 0 0 0 0 7.5801 -6.8171 -0.0879 C 0 0 0 0 0 0 7.1865 -6.2146 1.1220 C 0 0 0 0 0 0 5.9571 -5.5306 1.2018 C 0 0 0 0 0 0 -0.0543 3.0064 3.8775 H 0 0 0 0 0 0 1.6211 3.4206 3.5235 H 0 0 0 0 0 0 0.4049 4.6915 3.6384 H 0 0 0 0 0 0 0.9293 4.2300 1.2348 H 0 0 0 0 0 0 -0.7304 3.8196 1.5844 H 0 0 0 0 0 0 -1.4729 1.4474 1.6872 H 0 0 0 0 0 0 -1.0762 -0.8476 0.8777 H 0 0 0 0 0 0 3.0390 0.1880 0.0144 H 0 0 0 0 0 0 2.6287 2.4674 0.8105 H 0 0 0 0 0 0 0.4363 -2.4991 0.2193 H 0 0 0 0 0 0 4.5584 -4.5987 -4.2867 H 0 0 0 0 0 0 6.4362 -4.7093 -5.8854 H 0 0 0 0 0 0 6.1174 -3.9917 -8.2502 H 0 0 0 0 0 0 3.8927 -3.1605 -9.0037 H 0 0 0 0 0 0 2.0011 -3.0436 -7.4032 H 0 0 0 0 0 0 4.8815 -6.0097 -2.0146 H 0 0 0 0 0 0 7.0357 -7.2022 -2.1463 H 0 0 0 0 0 0 8.5204 -7.3444 -0.1503 H 0 0 0 0 0 0 7.8248 -6.2775 1.9908 H 0 0 0 0 0 0 5.6618 -5.0718 2.1350 H 0 0 0 0 0 0 -0.3323 -5.6720 -1.7353 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 27 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 16 56 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 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 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC01786947 > 12_R_27_10_14_13 > 14_R_18_16_12_15 > -16.8782 > 7.92057e-05 > 1 > 12_R_27_10_14_13 > 14_R_18_16_12_15 $$$$ ZINC01790143 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 1.3802 5.5552 0.2374 C 0 0 0 0 0 0 1.8191 4.5616 -0.8564 C 0 0 0 0 0 0 3.2087 4.0149 -0.4635 C 0 0 0 0 0 0 1.9710 5.3089 -2.1959 C 0 0 0 0 0 0 0.7583 3.4555 -1.0022 C 0 0 0 0 0 0 -0.5665 3.8039 -1.3558 C 0 0 0 0 0 0 -1.5631 2.8198 -1.4989 C 0 0 0 0 0 0 -1.2581 1.4595 -1.2853 C 0 0 0 0 0 0 0.0607 1.1010 -0.9416 C 0 0 0 0 0 0 1.0578 2.0857 -0.8000 C 0 0 0 0 0 0 -2.2819 0.4212 -1.4091 C 0 0 0 0 0 0 -2.0609 -0.7490 -2.0243 N 0 0 0 0 0 0 -3.2400 -1.4768 -1.9382 N 0 0 0 0 0 0 -4.0990 -0.7081 -1.2656 C 0 0 0 0 0 0 -3.5404 0.4649 -0.9296 N 0 0 0 0 0 0 -4.1374 1.5039 -0.1821 C 0 0 0 0 0 0 -3.6507 1.8183 1.1035 C 0 0 0 0 0 0 -4.2331 2.8643 1.8448 C 0 0 0 0 0 0 -5.3127 3.6093 1.3079 C 0 0 0 0 0 0 -5.7910 3.2855 0.0227 C 0 0 0 0 0 0 -5.2103 2.2421 -0.7225 C 0 0 0 0 0 0 -5.9406 4.6460 1.9612 O 0 0 0 0 0 0 -5.4679 5.0117 3.2496 C 0 0 0 0 0 0 -5.7517 -1.1601 -0.8376 S 0 0 0 0 0 0 -5.8020 -2.8233 -1.5950 C 0 0 0 0 0 0 -7.1279 -3.5652 -1.4235 C 0 0 0 0 0 0 -7.2779 -4.6666 -1.9468 O 0 0 0 0 0 0 -8.0771 -2.9619 -0.6929 N 0 0 0 0 0 0 -9.3033 -3.4820 -0.4442 N 0 0 0 0 0 0 -10.1004 -2.7752 0.2698 C 0 0 0 0 0 0 -11.4328 -3.1970 0.6160 C 0 0 0 0 0 0 -12.2222 -2.4083 1.3690 C 0 0 0 0 0 0 -13.5567 -2.6794 1.7956 C 0 0 0 0 0 0 -14.4503 -1.9706 2.5502 C 0 0 0 0 0 0 -15.6283 -2.7644 2.6345 C 0 0 0 0 0 0 -15.3668 -3.9011 1.9241 C 0 0 0 0 0 0 -14.1090 -3.8640 1.4071 O 0 0 0 0 0 0 1.2454 5.0501 1.1946 H 0 0 0 0 0 0 2.1223 6.3408 0.3832 H 0 0 0 0 0 0 0.4390 6.0475 -0.0065 H 0 0 0 0 0 0 3.5976 3.3254 -1.2140 H 0 0 0 0 0 0 3.9379 4.8199 -0.3659 H 0 0 0 0 0 0 3.1813 3.4940 0.4943 H 0 0 0 0 0 0 1.0454 5.7942 -2.5047 H 0 0 0 0 0 0 2.7337 6.0859 -2.1353 H 0 0 0 0 0 0 2.2622 4.6259 -2.9949 H 0 0 0 0 0 0 -0.8309 4.8371 -1.5248 H 0 0 0 0 0 0 -2.5629 3.1172 -1.7782 H 0 0 0 0 0 0 0.3092 0.0604 -0.7861 H 0 0 0 0 0 0 2.0506 1.7564 -0.5359 H 0 0 0 0 0 0 -2.8246 1.2627 1.5243 H 0 0 0 0 0 0 -3.8310 3.0763 2.8236 H 0 0 0 0 0 0 -6.6129 3.8487 -0.3950 H 0 0 0 0 0 0 -5.5912 2.0135 -1.7076 H 0 0 0 0 0 0 -5.5710 4.1905 3.9601 H 0 0 0 0 0 0 -4.4260 5.3331 3.2159 H 0 0 0 0 0 0 -6.0580 5.8477 3.6252 H 0 0 0 0 0 0 -5.5952 -2.7390 -2.6625 H 0 0 0 0 0 0 -5.0118 -3.4396 -1.1649 H 0 0 0 0 0 0 -7.8724 -2.0540 -0.3000 H 0 0 0 0 0 0 -9.8119 -1.7984 0.6627 H 0 0 0 0 0 0 -11.7862 -4.1551 0.2613 H 0 0 0 0 0 0 -11.8399 -1.4557 1.7084 H 0 0 0 0 0 0 -14.2776 -0.9988 2.9884 H 0 0 0 0 0 0 -16.5499 -2.5342 3.1489 H 0 0 0 0 0 0 -15.9318 -4.7932 1.6951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 50 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 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 M END > ZINC01790143 > 8.78892 > 6.81846e-05 > 1 $$$$ ZINC01799926 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -9.0972 15.0060 0.5465 C 0 0 0 0 0 0 -8.5204 13.7019 0.0357 C 0 0 0 0 0 0 -9.3715 12.6144 -0.2469 C 0 0 0 0 0 0 -8.8344 11.4018 -0.7211 C 0 0 0 0 0 0 -7.4432 11.2622 -0.9136 C 0 0 0 0 0 0 -6.5954 12.3574 -0.6350 C 0 0 0 0 0 0 -7.1307 13.5703 -0.1594 C 0 0 0 0 0 0 -6.9058 9.9883 -1.3937 C 0 0 0 0 0 0 -7.4772 9.2840 -2.3808 N 0 0 0 0 0 0 -6.7083 8.1417 -2.5563 N 0 0 0 0 0 0 -5.7252 8.2177 -1.6570 C 0 0 0 0 0 0 -5.8181 9.3419 -0.9302 N 0 0 0 0 0 0 -4.9764 9.7332 0.1342 C 0 0 0 0 0 0 -5.4813 9.7899 1.4495 C 0 0 0 0 0 0 -4.6481 10.1930 2.5110 C 0 0 0 0 0 0 -3.2966 10.5440 2.2684 C 0 0 0 0 0 0 -2.8032 10.4832 0.9500 C 0 0 0 0 0 0 -3.6331 10.0826 -0.1140 C 0 0 0 0 0 0 -2.4129 10.9480 3.2440 O 0 0 0 0 0 0 -2.8841 11.0378 4.5809 C 0 0 0 0 0 0 -4.4682 7.0008 -1.4161 S 0 0 0 0 0 0 -4.9705 5.8068 -2.7062 C 0 0 0 0 0 0 -4.0879 4.5622 -2.8052 C 0 0 0 0 0 0 -4.3130 3.7274 -3.6782 O 0 0 0 0 0 0 -3.0938 4.4436 -1.9128 N 0 0 0 0 0 0 -2.2253 3.4049 -1.8630 N 0 0 0 0 0 0 -1.3254 3.4426 -0.9502 C 0 0 0 0 0 0 -0.3365 2.4093 -0.7777 C 0 0 0 0 0 0 0.5816 2.5143 0.2039 C 0 0 0 0 0 0 1.6483 1.5413 0.4994 C 0 0 0 0 0 0 1.8199 0.3522 -0.2471 C 0 0 0 0 0 0 2.8540 -0.5503 0.0704 C 0 0 0 0 0 0 3.7288 -0.2751 1.1377 C 0 0 0 0 0 0 3.5672 0.9049 1.8869 C 0 0 0 0 0 0 2.5326 1.8061 1.5679 C 0 0 0 0 0 0 -9.1442 14.9962 1.6356 H 0 0 0 0 0 0 -8.4834 15.8522 0.2361 H 0 0 0 0 0 0 -10.1047 15.1639 0.1602 H 0 0 0 0 0 0 -10.4390 12.7047 -0.1045 H 0 0 0 0 0 0 -9.4923 10.5726 -0.9407 H 0 0 0 0 0 0 -5.5298 12.2751 -0.7895 H 0 0 0 0 0 0 -6.4697 14.3989 0.0512 H 0 0 0 0 0 0 -6.5110 9.5298 1.6496 H 0 0 0 0 0 0 -5.0718 10.2259 3.5029 H 0 0 0 0 0 0 -1.7745 10.7499 0.7557 H 0 0 0 0 0 0 -3.2340 10.0460 -1.1176 H 0 0 0 0 0 0 -3.6980 11.7588 4.6694 H 0 0 0 0 0 0 -3.2174 10.0679 4.9523 H 0 0 0 0 0 0 -2.0733 11.3762 5.2259 H 0 0 0 0 0 0 -4.9679 6.3036 -3.6771 H 0 0 0 0 0 0 -5.9941 5.4812 -2.5175 H 0 0 0 0 0 0 -2.9757 5.1776 -1.2288 H 0 0 0 0 0 0 -1.2547 4.2699 -0.2415 H 0 0 0 0 0 0 -0.3635 1.5683 -1.4533 H 0 0 0 0 0 0 0.5618 3.3798 0.8523 H 0 0 0 0 0 0 1.1654 0.1134 -1.0710 H 0 0 0 0 0 0 2.9747 -1.4552 -0.5073 H 0 0 0 0 0 0 4.5217 -0.9678 1.3806 H 0 0 0 0 0 0 4.2368 1.1196 2.7069 H 0 0 0 0 0 0 2.4228 2.7072 2.1532 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01799926 > 19.6104 > 7.71052e-05 > 1 $$$$ ZINC01806667 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.5072 2.3209 -0.9169 C 0 0 0 0 0 0 -1.3902 3.4903 -0.4745 C 0 0 0 0 0 0 -1.6552 3.3695 0.9115 O 0 0 0 0 0 0 -2.4970 4.2371 1.5082 C 0 0 0 0 0 0 -3.0217 5.1762 0.9048 O 0 0 0 0 0 0 -2.7250 3.9100 2.9497 C 0 0 0 0 0 0 -3.0744 4.8532 3.8637 C 0 0 0 0 0 0 -3.2763 4.4982 5.2000 N 0 0 0 0 0 0 -3.0999 3.2958 5.6490 C 0 0 0 0 0 0 -2.6730 2.2407 4.8456 N 0 0 0 0 0 0 -2.4951 1.0435 5.4444 C 0 0 0 0 0 0 -2.0668 0.0499 4.8523 O 0 0 0 0 0 0 -2.8350 1.0673 6.8580 C 0 0 0 0 0 0 -2.7492 -0.0253 7.6460 C 0 0 0 0 0 0 -3.0319 -0.1930 9.0380 C 0 0 0 0 0 0 -2.9541 -1.2802 9.8625 C 0 0 0 0 0 0 -3.3617 -0.8337 11.1501 C 0 0 0 0 0 0 -3.6376 0.5009 11.0359 C 0 0 0 0 0 0 -3.4690 0.8897 9.7388 O 0 0 0 0 0 0 -4.1529 1.5159 11.9520 C 0 0 0 0 0 0 -5.2577 2.2907 11.5272 C 0 0 0 0 0 0 -5.8424 3.2489 12.3745 C 0 0 0 0 0 0 -5.3265 3.4441 13.6660 C 0 0 0 0 0 0 -4.2176 2.6923 14.0954 C 0 0 0 0 0 0 -3.6036 1.7367 13.2530 C 0 0 0 0 0 0 -2.3784 1.0132 13.7747 C 0 0 0 0 0 0 -1.5771 0.4867 12.9710 O 0 0 0 0 0 0 -3.3384 2.6892 7.3204 S 0 0 0 0 0 0 -2.5528 2.4425 3.3804 C 0 0 1 0 0 0 -1.5081 2.2071 3.1715 H 0 0 0 0 0 0 -3.4100 1.4607 2.5639 C 0 0 0 0 0 0 -2.7795 0.5212 1.7187 C 0 0 0 0 0 0 -3.5426 -0.3849 0.9616 C 0 0 0 0 0 0 -4.9453 -0.3589 1.0478 C 0 0 0 0 0 0 -5.5830 0.5687 1.8928 C 0 0 0 0 0 0 -4.8233 1.4860 2.6615 C 0 0 0 0 0 0 -5.3852 2.4152 3.5110 O 0 0 0 0 0 0 -6.7951 2.4289 3.6691 C 0 0 0 0 0 0 -3.2653 6.3348 3.5737 C 0 0 0 0 0 0 -0.2784 2.3885 -1.9802 H 0 0 0 0 0 0 0.4356 2.3130 -0.3697 H 0 0 0 0 0 0 -1.0066 1.3677 -0.7418 H 0 0 0 0 0 0 -2.3268 3.4846 -1.0343 H 0 0 0 0 0 0 -0.8925 4.4404 -0.6736 H 0 0 0 0 0 0 -2.4097 -0.9365 7.1728 H 0 0 0 0 0 0 -2.6317 -2.2716 9.5852 H 0 0 0 0 0 0 -3.4137 -1.3904 12.0733 H 0 0 0 0 0 0 -5.6708 2.1374 10.5411 H 0 0 0 0 0 0 -6.6884 3.8273 12.0365 H 0 0 0 0 0 0 -5.7685 4.1725 14.3276 H 0 0 0 0 0 0 -3.8090 2.8531 15.0833 H 0 0 0 0 0 0 -1.7016 0.4886 1.6560 H 0 0 0 0 0 0 -3.0505 -1.1030 0.3221 H 0 0 0 0 0 0 -5.5343 -1.0562 0.4706 H 0 0 0 0 0 0 -6.6607 0.5537 1.9352 H 0 0 0 0 0 0 -7.2988 2.6617 2.7302 H 0 0 0 0 0 0 -7.0656 3.2015 4.3888 H 0 0 0 0 0 0 -7.1625 1.4766 4.0537 H 0 0 0 0 0 0 -4.1418 6.4887 2.9438 H 0 0 0 0 0 0 -3.4130 6.9029 4.4930 H 0 0 0 0 0 0 -2.3938 6.7484 3.0658 H 0 0 0 0 0 0 -2.1922 0.9708 15.0107 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 28 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 14 2 0 0 0 13 28 1 0 0 0 14 15 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 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 62 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC01806667 > 29_S_10_6_31_30 > 7.81893 > 9.06932e-05 > 1 > 29_S_10_6_31_30 $$$$ ZINC01806669 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.7167 3.3674 -5.4845 C 0 0 0 0 0 0 -2.2744 3.9367 -4.1777 C 0 0 0 0 0 0 -1.2070 4.4706 -3.4165 O 0 0 0 0 0 0 -1.4619 5.0369 -2.2214 C 0 0 0 0 0 0 -2.5971 5.1457 -1.7540 O 0 0 0 0 0 0 -0.2337 5.5193 -1.5299 C 0 0 0 0 0 0 0.7763 6.1705 -2.1638 C 0 0 0 0 0 0 1.8923 6.5981 -1.4420 N 0 0 0 0 0 0 2.0044 6.4630 -0.1577 C 0 0 0 0 0 0 1.0120 5.8800 0.6291 N 0 0 0 0 0 0 1.2313 5.8300 1.9613 C 0 0 0 0 0 0 0.4062 5.3929 2.7675 O 0 0 0 0 0 0 2.5261 6.3729 2.3360 C 0 0 0 0 0 0 2.9788 6.3672 3.6075 C 0 0 0 0 0 0 4.2147 6.8466 4.1420 C 0 0 0 0 0 0 4.8381 6.6472 5.3434 C 0 0 0 0 0 0 6.0988 7.3023 5.2532 C 0 0 0 0 0 0 6.1598 7.8424 4.0001 C 0 0 0 0 0 0 4.9947 7.6162 3.3365 O 0 0 0 0 0 0 7.1702 8.6294 3.3101 C 0 0 0 0 0 0 7.4494 9.9354 3.7713 C 0 0 0 0 0 0 8.3924 10.7445 3.1118 C 0 0 0 0 0 0 9.0659 10.2511 1.9813 C 0 0 0 0 0 0 8.8024 8.9467 1.5225 C 0 0 0 0 0 0 7.8679 8.1117 2.1775 C 0 0 0 0 0 0 7.6631 6.7019 1.6509 C 0 0 0 0 0 0 7.0813 5.8461 2.3566 O 0 0 0 0 0 0 3.3621 6.9618 0.9020 S 0 0 0 0 0 0 -0.1629 5.2478 -0.0228 C 0 0 2 0 0 0 -1.0209 5.7722 0.3987 H 0 0 0 0 0 0 -0.2868 3.7522 0.3079 C 0 0 0 0 0 0 0.7942 2.8992 -0.0091 C 0 0 0 0 0 0 0.7302 1.5247 0.2766 C 0 0 0 0 0 0 -0.4211 0.9914 0.8804 C 0 0 0 0 0 0 -1.5047 1.8320 1.1975 C 0 0 0 0 0 0 -1.4519 3.2214 0.9169 C 0 0 0 0 0 0 -2.4838 4.0899 1.2043 O 0 0 0 0 0 0 -3.6195 3.5924 1.8925 C 0 0 0 0 0 0 0.8079 6.5316 -3.6423 C 0 0 0 0 0 0 -1.2179 4.1426 -6.0666 H 0 0 0 0 0 0 -0.9920 2.5771 -5.2873 H 0 0 0 0 0 0 -2.5141 2.9471 -6.0968 H 0 0 0 0 0 0 -2.7790 3.1545 -3.6086 H 0 0 0 0 0 0 -3.0072 4.7172 -4.3878 H 0 0 0 0 0 0 2.3233 5.9447 4.3557 H 0 0 0 0 0 0 4.4534 6.0683 6.1683 H 0 0 0 0 0 0 6.8893 7.3475 5.9843 H 0 0 0 0 0 0 6.9237 10.3247 4.6306 H 0 0 0 0 0 0 8.5933 11.7434 3.4675 H 0 0 0 0 0 0 9.7875 10.8640 1.4642 H 0 0 0 0 0 0 9.3275 8.5632 0.6590 H 0 0 0 0 0 0 1.6845 3.3017 -0.4718 H 0 0 0 0 0 0 1.5668 0.8843 0.0366 H 0 0 0 0 0 0 -0.4719 -0.0636 1.1048 H 0 0 0 0 0 0 -2.3685 1.3831 1.6610 H 0 0 0 0 0 0 -4.1446 2.8411 1.3015 H 0 0 0 0 0 0 -3.3455 3.1705 2.8603 H 0 0 0 0 0 0 -4.3138 4.4124 2.0748 H 0 0 0 0 0 0 -0.1409 6.9608 -3.9642 H 0 0 0 0 0 0 1.5882 7.2653 -3.8494 H 0 0 0 0 0 0 1.0171 5.6475 -4.2449 H 0 0 0 0 0 0 8.1081 6.4194 0.5164 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 28 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 14 2 0 0 0 13 28 1 0 0 0 14 15 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 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 62 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC01806669 > 29_R_10_6_31_30 > 10.547 > 4.35245e-05 > 1 > 29_R_10_6_31_30 $$$$ ZINC01810330 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 2.2892 0.5678 -8.2570 C 0 0 0 0 0 0 1.8356 1.8052 -7.7309 O 0 0 0 0 0 0 1.3935 1.8450 -6.4244 C 0 0 0 0 0 0 1.4470 0.7351 -5.5439 C 0 0 0 0 0 0 0.9781 0.8413 -4.2183 C 0 0 0 0 0 0 0.4532 2.0689 -3.7676 C 0 0 0 0 0 0 0.3979 3.1762 -4.6323 C 0 0 0 0 0 0 0.8672 3.0740 -5.9651 C 0 0 0 0 0 0 0.8443 4.1173 -6.8669 O 0 0 0 0 0 0 0.3284 5.3744 -6.4495 C 0 0 0 0 0 0 0.3769 6.4221 -7.5491 C 0 0 0 0 0 0 1.0433 6.1696 -8.7684 C 0 0 0 0 0 0 1.0835 7.1564 -9.7730 C 0 0 0 0 0 0 0.4601 8.4016 -9.5637 C 0 0 0 0 0 0 -0.2031 8.6599 -8.3486 C 0 0 0 0 0 0 -0.2433 7.6728 -7.3441 C 0 0 0 0 0 0 1.0435 -0.3584 -3.2806 C 0 0 1 0 0 0 1.3535 -1.2167 -3.8782 H 0 0 0 0 0 0 2.1152 -0.1602 -2.1762 C 0 0 0 0 0 0 1.5108 0.1901 -0.8259 C 0 0 0 0 0 0 0.3014 0.0120 -0.4867 N 0 0 0 0 0 0 -0.6104 -0.5393 -1.3984 C 0 0 0 0 0 0 -0.3210 -0.7234 -2.7081 C 0 0 0 0 0 0 -1.2567 -1.3233 -3.6058 C 0 0 0 0 0 0 -1.9897 -1.8391 -4.3390 N 0 0 0 0 0 0 -2.1877 -0.9703 -0.7071 S 0 0 0 0 0 0 -2.0938 -0.4930 1.0533 C 0 0 0 0 0 0 -3.3614 -0.7547 1.8705 C 0 0 0 0 0 0 -3.4144 -0.3280 3.0213 O 0 0 0 0 0 0 -4.3495 -1.4392 1.2654 N 0 0 0 0 0 0 -5.6252 -1.8285 1.7566 C 0 0 0 0 0 0 -6.5781 -2.2506 0.8048 C 0 0 0 0 0 0 -7.8607 -2.6656 1.2115 C 0 0 0 0 0 0 -8.2071 -2.6664 2.5753 C 0 0 0 0 0 0 -7.2542 -2.2636 3.5338 C 0 0 0 0 0 0 -5.9710 -1.8473 3.1298 C 0 0 0 0 0 0 -9.4596 -3.0818 2.9483 O 0 0 0 0 0 0 -10.2190 -2.2242 3.7026 C 0 0 0 0 0 0 -10.5276 -0.9256 3.2425 C 0 0 0 0 0 0 -11.3145 -0.0635 4.0312 C 0 0 0 0 0 0 -11.8004 -0.4982 5.2798 C 0 0 0 0 0 0 -11.5009 -1.7962 5.7379 C 0 0 0 0 0 0 -10.7135 -2.6575 4.9487 C 0 0 0 0 0 0 2.3950 0.7312 0.0648 O 0 0 0 0 0 0 3.1774 0.2137 -7.7324 H 0 0 0 0 0 0 1.5108 -0.1951 -8.2113 H 0 0 0 0 0 0 2.5578 0.7012 -9.3049 H 0 0 0 0 0 0 1.8487 -0.2100 -5.8739 H 0 0 0 0 0 0 0.0916 2.1716 -2.7542 H 0 0 0 0 0 0 -0.0107 4.0968 -4.2465 H 0 0 0 0 0 0 -0.7099 5.2611 -6.1337 H 0 0 0 0 0 0 0.9035 5.7505 -5.6021 H 0 0 0 0 0 0 1.5256 5.2172 -8.9390 H 0 0 0 0 0 0 1.5934 6.9557 -10.7041 H 0 0 0 0 0 0 0.4912 9.1577 -10.3349 H 0 0 0 0 0 0 -0.6810 9.6153 -8.1871 H 0 0 0 0 0 0 -0.7528 7.8773 -6.4139 H 0 0 0 0 0 0 2.6620 -1.0941 -2.0430 H 0 0 0 0 0 0 2.8571 0.5847 -2.4685 H 0 0 0 0 0 0 -1.2703 -1.0299 1.5244 H 0 0 0 0 0 0 -1.8623 0.5704 1.1186 H 0 0 0 0 0 0 -4.1618 -1.6655 0.3000 H 0 0 0 0 0 0 -6.3379 -2.2570 -0.2484 H 0 0 0 0 0 0 -8.5848 -2.9845 0.4763 H 0 0 0 0 0 0 -7.5075 -2.2730 4.5837 H 0 0 0 0 0 0 -5.2694 -1.5549 3.8960 H 0 0 0 0 0 0 -10.1570 -0.5907 2.2847 H 0 0 0 0 0 0 -11.5450 0.9308 3.6772 H 0 0 0 0 0 0 -12.4043 0.1629 5.8848 H 0 0 0 0 0 0 -11.8754 -2.1323 6.6938 H 0 0 0 0 0 0 -10.4847 -3.6536 5.2981 H 0 0 0 0 0 0 1.8729 0.8924 0.8356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 51 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 53 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 14 15 2 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 57 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 58 1 0 0 0 19 59 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 41 42 2 0 0 0 41 69 1 0 0 0 42 43 1 0 0 0 42 70 1 0 0 0 43 71 1 0 0 0 44 72 1 0 0 0 M END > ZINC01810330 > 17_R_23_5_19_18 > 24.9013 > 8.85113e-05 > 1 > 17_R_23_5_19_18 $$$$ ZINC01811750 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 12.7530 17.4898 -2.0204 C 0 0 0 0 0 0 13.3998 16.2723 -1.6833 O 0 0 0 0 0 0 12.6324 15.2234 -1.2212 C 0 0 0 0 0 0 11.2228 15.2829 -1.0890 C 0 0 0 0 0 0 10.5014 14.1728 -0.6139 C 0 0 0 0 0 0 11.1735 12.9831 -0.2684 C 0 0 0 0 0 0 12.5765 12.9240 -0.3900 C 0 0 0 0 0 0 13.3142 14.0367 -0.8649 C 0 0 0 0 0 0 14.6863 14.0348 -1.0095 O 0 0 0 0 0 0 15.4125 12.8976 -0.5681 C 0 0 0 0 0 0 10.4438 11.8089 0.2104 C 0 0 0 0 0 0 10.8671 11.0626 1.2398 N 0 0 0 0 0 0 9.9422 10.0403 1.4013 N 0 0 0 0 0 0 9.0209 10.2234 0.4531 C 0 0 0 0 0 0 9.3008 11.3031 -0.2930 N 0 0 0 0 0 0 8.5701 11.7761 -1.4052 C 0 0 0 0 0 0 9.1381 11.7246 -2.6964 C 0 0 0 0 0 0 8.4165 12.2116 -3.8034 C 0 0 0 0 0 0 7.1272 12.7495 -3.6237 C 0 0 0 0 0 0 6.5582 12.8016 -2.3362 C 0 0 0 0 0 0 7.2780 12.3167 -1.2271 C 0 0 0 0 0 0 7.6241 9.1791 0.1762 S 0 0 0 0 0 0 7.7819 8.0954 1.6397 C 0 0 0 0 0 0 6.6852 7.0386 1.7707 C 0 0 0 0 0 0 6.5810 6.3985 2.8138 O 0 0 0 0 0 0 5.8805 6.8591 0.7128 N 0 0 0 0 0 0 4.8631 5.9631 0.6638 N 0 0 0 0 0 0 4.1713 5.9185 -0.4171 C 0 0 0 0 0 0 3.0513 5.0264 -0.6395 C 0 0 0 0 0 0 2.4329 5.0921 -1.8419 C 0 0 0 0 0 0 1.2525 4.3415 -2.3083 C 0 0 0 0 0 0 1.2134 3.9204 -3.6553 C 0 0 0 0 0 0 0.1154 3.1895 -4.1495 C 0 0 0 0 0 0 -0.9589 2.8710 -3.2983 C 0 0 0 0 0 0 -0.9320 3.2861 -1.9540 C 0 0 0 0 0 0 0.1677 4.0163 -1.4624 C 0 0 0 0 0 0 2.5736 3.9188 0.6045 Cl 0 0 0 0 0 0 12.2391 17.9202 -1.1599 H 0 0 0 0 0 0 13.4990 18.2117 -2.3526 H 0 0 0 0 0 0 12.0428 17.3514 -2.8365 H 0 0 0 0 0 0 10.6693 16.1726 -1.3454 H 0 0 0 0 0 0 9.4284 14.2426 -0.5139 H 0 0 0 0 0 0 13.0671 12.0038 -0.1117 H 0 0 0 0 0 0 15.2465 12.7041 0.4927 H 0 0 0 0 0 0 15.1509 12.0093 -1.1444 H 0 0 0 0 0 0 16.4785 13.0770 -0.7066 H 0 0 0 0 0 0 10.1287 11.3171 -2.8424 H 0 0 0 0 0 0 8.8535 12.1741 -4.7911 H 0 0 0 0 0 0 6.5748 13.1235 -4.4744 H 0 0 0 0 0 0 5.5692 13.2153 -2.1994 H 0 0 0 0 0 0 6.8358 12.3621 -0.2419 H 0 0 0 0 0 0 7.7751 8.7080 2.5420 H 0 0 0 0 0 0 8.7438 7.5826 1.6097 H 0 0 0 0 0 0 6.0297 7.4381 -0.1014 H 0 0 0 0 0 0 4.3986 6.5767 -1.2575 H 0 0 0 0 0 0 2.8043 5.7917 -2.5780 H 0 0 0 0 0 0 2.0340 4.1503 -4.3191 H 0 0 0 0 0 0 0.0992 2.8699 -5.1814 H 0 0 0 0 0 0 -1.8016 2.3090 -3.6747 H 0 0 0 0 0 0 -1.7552 3.0458 -1.2969 H 0 0 0 0 0 0 0.1589 4.3376 -0.4318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 22 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01811750 > 36.9735 > 8.08235e-05 > 1 $$$$ ZINC01813078 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.6161 15.0354 4.6335 C 0 0 0 0 0 0 -2.1546 14.9058 3.2965 O 0 0 0 0 0 0 -3.0614 14.5378 2.3279 C 0 0 0 0 0 0 -2.5766 14.4379 1.0087 C 0 0 0 0 0 0 -3.4298 14.0697 -0.0485 C 0 0 0 0 0 0 -4.7884 13.7927 0.2075 C 0 0 0 0 0 0 -5.2850 13.8888 1.5237 C 0 0 0 0 0 0 -4.4284 14.2594 2.5783 C 0 0 0 0 0 0 -5.6527 13.4337 -0.8502 N 0 0 0 0 0 0 -6.7105 14.1275 -1.3145 C 0 0 0 0 0 0 -7.3241 13.4400 -2.2879 N 0 0 0 0 0 0 -6.6165 12.2570 -2.4515 N 0 0 0 0 0 0 -5.6245 12.2949 -1.5595 C 0 0 0 0 0 0 -4.4310 11.0180 -1.3076 S 0 0 0 0 0 0 -5.0252 9.8169 -2.5509 C 0 0 0 0 0 0 -4.2164 8.5217 -2.6268 C 0 0 0 0 0 0 -4.5115 7.6671 -3.4595 O 0 0 0 0 0 0 -3.1988 8.3793 -1.7642 N 0 0 0 0 0 0 -2.3995 7.2887 -1.7010 N 0 0 0 0 0 0 -1.4233 7.3143 -0.8642 C 0 0 0 0 0 0 -0.4616 6.1897 -0.6987 C 0 0 0 0 0 0 0.2906 6.0428 0.5115 C 0 0 0 0 0 0 0.1295 6.9036 1.6329 C 0 0 0 0 0 0 0.8910 6.7303 2.8044 C 0 0 0 0 0 0 1.8305 5.6901 2.8888 C 0 0 0 0 0 0 2.0013 4.8190 1.8002 C 0 0 0 0 0 0 1.2397 4.9873 0.6250 C 0 0 0 0 0 0 1.4364 4.0846 -0.4344 C 0 0 0 0 0 0 0.6917 4.2151 -1.6138 C 0 0 0 0 0 0 -0.2483 5.2494 -1.7526 C 0 0 0 0 0 0 -0.9186 5.3005 -2.9437 O 0 0 0 0 0 0 -7.1791 15.4341 -0.8497 C 0 0 0 0 0 0 -6.2740 16.4877 -0.5890 C 0 0 0 0 0 0 -6.7445 17.7336 -0.1295 C 0 0 0 0 0 0 -8.1238 17.9366 0.0677 C 0 0 0 0 0 0 -9.0327 16.8946 -0.1981 C 0 0 0 0 0 0 -8.5612 15.6486 -0.6563 C 0 0 0 0 0 0 -2.9979 14.0884 5.0172 H 0 0 0 0 0 0 -1.7868 15.3388 5.2723 H 0 0 0 0 0 0 -3.3913 15.7986 4.7157 H 0 0 0 0 0 0 -1.5361 14.6487 0.8085 H 0 0 0 0 0 0 -3.0366 14.0014 -1.0527 H 0 0 0 0 0 0 -6.3258 13.6834 1.7299 H 0 0 0 0 0 0 -4.8460 14.3239 3.5712 H 0 0 0 0 0 0 -5.0133 10.2833 -3.5366 H 0 0 0 0 0 0 -6.0616 9.5562 -2.3337 H 0 0 0 0 0 0 -3.0083 9.1330 -1.1181 H 0 0 0 0 0 0 -1.2814 8.2055 -0.2541 H 0 0 0 0 0 0 -0.5839 7.7112 1.6420 H 0 0 0 0 0 0 0.7505 7.3967 3.6434 H 0 0 0 0 0 0 2.4147 5.5560 3.7879 H 0 0 0 0 0 0 2.7207 4.0161 1.8739 H 0 0 0 0 0 0 2.1553 3.2828 -0.3487 H 0 0 0 0 0 0 0.8429 3.5166 -2.4243 H 0 0 0 0 0 0 -1.6314 5.9333 -2.9216 H 0 0 0 0 0 0 -5.2147 16.3479 -0.7459 H 0 0 0 0 0 0 -6.0472 18.5352 0.0678 H 0 0 0 0 0 0 -8.4855 18.8933 0.4169 H 0 0 0 0 0 0 -10.0923 17.0508 -0.0542 H 0 0 0 0 0 0 -9.2621 14.8519 -0.8636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 30 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 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 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC01813078 > 40.8687 > 0.000107603 > 1 $$$$ ZINC01813782 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -12.3633 -5.9990 4.4012 C 0 0 0 0 0 0 -11.7794 -5.5088 3.0843 C 0 0 0 0 0 0 -12.3153 -5.8547 1.8906 C 0 0 0 0 0 0 -11.9150 -5.4217 0.5407 C 0 0 0 0 0 0 -11.8805 -4.0543 0.1865 C 0 0 0 0 0 0 -11.4960 -3.6631 -1.1108 C 0 0 0 0 0 0 -11.1532 -4.6378 -2.0671 C 0 0 0 0 0 0 -11.2024 -6.0030 -1.7260 C 0 0 0 0 0 0 -11.5869 -6.3923 -0.4279 C 0 0 0 0 0 0 -10.6015 -4.6569 3.1588 C 0 0 0 0 0 0 -10.0388 -4.2759 4.2488 N 0 0 0 0 0 0 -8.9491 -3.4810 4.1215 N 0 0 0 0 0 0 -8.2462 -2.9723 5.1435 C 0 0 0 0 0 0 -8.5153 -3.1882 6.3227 O 0 0 0 0 0 0 -7.0534 -2.0835 4.7888 C 0 0 0 0 0 0 -6.8944 -1.7049 3.0073 S 0 0 0 0 0 0 -5.4899 -0.6378 3.0681 C 0 0 0 0 0 0 -4.7539 -0.3932 4.1540 N 0 0 0 0 0 0 -3.7801 0.5141 3.7594 N 0 0 0 0 0 0 -3.9788 0.7545 2.4557 C 0 0 0 0 0 0 -5.0366 0.0495 2.0086 N 0 0 0 0 0 0 -5.5958 0.0662 0.7116 C 0 0 0 0 0 0 -6.1968 1.2419 0.2167 C 0 0 0 0 0 0 -6.7483 1.2637 -1.0790 C 0 0 0 0 0 0 -6.7061 0.1064 -1.8962 C 0 0 0 0 0 0 -6.1026 -1.0623 -1.3910 C 0 0 0 0 0 0 -5.5478 -1.0875 -0.0976 C 0 0 0 0 0 0 -7.2214 0.0377 -3.1712 O 0 0 0 0 0 0 -7.8120 1.2069 -3.7202 C 0 0 0 0 0 0 -3.1446 1.6782 1.6845 C 0 0 0 0 0 0 -2.7194 1.3672 0.3749 C 0 0 0 0 0 0 -1.9298 2.2790 -0.3518 C 0 0 0 0 0 0 -1.5436 3.5105 0.2124 C 0 0 0 0 0 0 -1.9628 3.8184 1.5303 C 0 0 0 0 0 0 -2.7551 2.9074 2.2566 C 0 0 0 0 0 0 -0.7721 4.3398 -0.5710 O 0 0 0 0 0 0 -0.3363 5.5719 -0.0151 C 0 0 0 0 0 0 -12.6636 -5.1560 5.0253 H 0 0 0 0 0 0 -13.2401 -6.6274 4.2437 H 0 0 0 0 0 0 -11.6264 -6.5840 4.9536 H 0 0 0 0 0 0 -13.1728 -6.5126 1.9036 H 0 0 0 0 0 0 -12.1582 -3.3003 0.9091 H 0 0 0 0 0 0 -11.4704 -2.6156 -1.3746 H 0 0 0 0 0 0 -10.8602 -4.3392 -3.0635 H 0 0 0 0 0 0 -10.9469 -6.7531 -2.4605 H 0 0 0 0 0 0 -11.6216 -7.4422 -0.1738 H 0 0 0 0 0 0 -10.1988 -4.3499 2.1934 H 0 0 0 0 0 0 -8.6598 -3.2464 3.1821 H 0 0 0 0 0 0 -6.1448 -2.5755 5.1375 H 0 0 0 0 0 0 -7.1464 -1.1514 5.3474 H 0 0 0 0 0 0 -6.2354 2.1330 0.8269 H 0 0 0 0 0 0 -7.1984 2.1823 -1.4226 H 0 0 0 0 0 0 -6.0658 -1.9492 -2.0069 H 0 0 0 0 0 0 -5.0892 -1.9949 0.2684 H 0 0 0 0 0 0 -8.6765 1.5281 -3.1376 H 0 0 0 0 0 0 -7.0933 2.0251 -3.7832 H 0 0 0 0 0 0 -8.1577 0.9941 -4.7317 H 0 0 0 0 0 0 -2.9907 0.4261 -0.0798 H 0 0 0 0 0 0 -1.6110 2.0317 -1.3540 H 0 0 0 0 0 0 -1.6895 4.7461 2.0090 H 0 0 0 0 0 0 -3.0661 3.1521 3.2626 H 0 0 0 0 0 0 0.2721 6.1018 -0.7479 H 0 0 0 0 0 0 -1.1799 6.2149 0.2394 H 0 0 0 0 0 0 0.2793 5.4139 0.8715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 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 20 30 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01813782 > 31.563 > 0.000102549 > 1 $$$$ ZINC01818410 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.0334 6.3154 -5.0154 C 0 0 0 0 0 0 1.2367 5.0059 -4.2517 C 0 0 0 0 0 0 0.8716 5.2185 -2.8956 O 0 0 0 0 0 0 0.9852 4.1667 -2.0139 C 0 0 0 0 0 0 0.6315 4.4214 -0.6739 C 0 0 0 0 0 0 0.7160 3.4091 0.3004 C 0 0 0 0 0 0 1.1570 2.1196 -0.0611 C 0 0 0 0 0 0 1.5135 1.8526 -1.3990 C 0 0 0 0 0 0 1.4291 2.8687 -2.3703 C 0 0 0 0 0 0 1.2550 1.1025 0.9137 N 0 0 0 0 0 0 2.3742 0.4925 1.3509 C 0 0 0 0 0 0 2.0640 -0.4632 2.2382 N 0 0 0 0 0 0 0.6825 -0.4530 2.3731 N 0 0 0 0 0 0 0.2392 0.5002 1.5510 C 0 0 0 0 0 0 -1.4575 0.9191 1.2968 S 0 0 0 0 0 0 -2.2261 -0.2768 2.4464 C 0 0 0 0 0 0 -3.7530 -0.2205 2.5019 C 0 0 0 0 0 0 -4.3585 -0.9504 3.2829 O 0 0 0 0 0 0 -4.3644 0.6406 1.6752 N 0 0 0 0 0 0 -5.7069 0.8118 1.5995 N 0 0 0 0 0 0 -6.1408 1.6810 0.7591 C 0 0 0 0 0 0 -7.5410 2.0044 0.5379 C 0 0 0 0 0 0 -7.8162 2.9551 -0.3860 C 0 0 0 0 0 0 -9.1300 3.5124 -0.7538 C 0 0 0 0 0 0 -9.3747 3.8310 -2.1068 C 0 0 0 0 0 0 -10.6197 4.3536 -2.5086 C 0 0 0 0 0 0 -11.6355 4.5631 -1.5573 C 0 0 0 0 0 0 -11.4025 4.2499 -0.2052 C 0 0 0 0 0 0 -10.1568 3.7266 0.1932 C 0 0 0 0 0 0 -8.5805 1.2428 1.3557 C 0 0 0 0 0 0 3.7499 0.7760 0.9388 C 0 0 0 0 0 0 4.2159 2.1032 0.8015 C 0 0 0 0 0 0 5.5398 2.3543 0.3906 C 0 0 0 0 0 0 6.4089 1.2804 0.1189 C 0 0 0 0 0 0 5.9548 -0.0447 0.2616 C 0 0 0 0 0 0 4.6303 -0.2949 0.6713 C 0 0 0 0 0 0 -0.0071 6.6373 -4.9676 H 0 0 0 0 0 0 1.6496 7.1110 -4.5960 H 0 0 0 0 0 0 1.3017 6.2013 -6.0657 H 0 0 0 0 0 0 2.2815 4.6990 -4.3218 H 0 0 0 0 0 0 0.6185 4.2235 -4.6947 H 0 0 0 0 0 0 0.2929 5.4082 -0.3934 H 0 0 0 0 0 0 0.4417 3.6278 1.3225 H 0 0 0 0 0 0 1.8576 0.8690 -1.6855 H 0 0 0 0 0 0 1.7126 2.6261 -3.3829 H 0 0 0 0 0 0 -1.9352 -1.2886 2.1622 H 0 0 0 0 0 0 -1.8428 -0.1058 3.4530 H 0 0 0 0 0 0 -3.7906 1.2066 1.0661 H 0 0 0 0 0 0 -5.4466 2.2529 0.1404 H 0 0 0 0 0 0 -6.9973 3.4119 -0.9252 H 0 0 0 0 0 0 -8.6063 3.6682 -2.8484 H 0 0 0 0 0 0 -10.7959 4.5908 -3.5477 H 0 0 0 0 0 0 -12.5913 4.9632 -1.8636 H 0 0 0 0 0 0 -12.1782 4.4118 0.5290 H 0 0 0 0 0 0 -9.9915 3.5067 1.2370 H 0 0 0 0 0 0 -8.7653 1.7488 2.3034 H 0 0 0 0 0 0 -9.5228 1.1553 0.8153 H 0 0 0 0 0 0 -8.2599 0.2238 1.5779 H 0 0 0 0 0 0 3.5624 2.9356 1.0165 H 0 0 0 0 0 0 5.8899 3.3715 0.2877 H 0 0 0 0 0 0 7.4256 1.4726 -0.1931 H 0 0 0 0 0 0 6.6224 -0.8703 0.0604 H 0 0 0 0 0 0 4.2860 -1.3137 0.7840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01818410 > 29.9564 > 0.000139479 > 1 $$$$ ZINC01818658 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 8.0604 -7.4592 3.0431 C 0 0 0 0 0 0 6.9510 -8.2200 2.3368 C 0 0 0 0 0 0 5.8613 -8.7064 3.0894 C 0 0 0 0 0 0 4.8261 -9.4260 2.4634 C 0 0 0 0 0 0 4.8739 -9.6686 1.0785 C 0 0 0 0 0 0 5.9554 -9.1878 0.3178 C 0 0 0 0 0 0 6.9965 -8.4589 0.9379 C 0 0 0 0 0 0 8.0720 -7.9646 0.1350 N 0 0 0 0 0 0 9.1525 -8.7766 -0.0404 C 0 0 0 0 0 0 9.2586 -9.9033 0.4544 O 0 0 0 0 0 0 10.2664 -8.2322 -0.8860 C 0 0 0 0 0 0 11.4401 -8.9787 -1.1304 C 0 0 0 0 0 0 12.4664 -8.4365 -1.9281 C 0 0 0 0 0 0 12.3199 -7.1497 -2.4809 C 0 0 0 0 0 0 11.1493 -6.4056 -2.2370 C 0 0 0 0 0 0 10.1187 -6.9432 -1.4393 C 0 0 0 0 0 0 8.9665 -6.1870 -1.2113 N 0 0 0 0 0 0 8.0146 -6.6770 -0.4740 C 0 0 0 0 0 0 6.4619 -5.7751 -0.1103 S 0 0 0 0 0 0 6.7325 -4.2150 -1.0119 C 0 0 0 0 0 0 5.5938 -3.2007 -0.9003 C 0 0 0 0 0 0 5.7144 -2.1013 -1.4365 O 0 0 0 0 0 0 4.4965 -3.5592 -0.2142 N 0 0 0 0 0 0 3.4199 -2.7585 -0.0386 N 0 0 0 0 0 0 2.4344 -3.2257 0.6422 C 0 0 0 0 0 0 1.1974 -2.4596 0.9113 C 0 0 0 0 0 0 0.1982 -3.1109 1.6690 C 0 0 0 0 0 0 -1.0141 -2.4663 1.9738 C 0 0 0 0 0 0 -1.2424 -1.1550 1.5246 C 0 0 0 0 0 0 -0.2611 -0.4813 0.7707 C 0 0 0 0 0 0 0.9594 -1.1288 0.4582 C 0 0 0 0 0 0 1.8843 -0.4465 -0.2846 O 0 0 0 0 0 0 -0.5412 0.9381 0.3009 C 0 0 0 0 0 0 -1.0191 1.0009 -1.1352 C 0 0 0 0 0 0 -2.0282 1.7712 -1.5705 C 0 0 0 0 0 0 8.1663 -6.4563 2.6298 H 0 0 0 0 0 0 7.8595 -7.3612 4.1102 H 0 0 0 0 0 0 9.0099 -7.9838 2.9314 H 0 0 0 0 0 0 5.8160 -8.5376 4.1557 H 0 0 0 0 0 0 3.9992 -9.8012 3.0490 H 0 0 0 0 0 0 4.0842 -10.2299 0.6004 H 0 0 0 0 0 0 5.9849 -9.3849 -0.7444 H 0 0 0 0 0 0 11.5532 -9.9669 -0.7062 H 0 0 0 0 0 0 13.3644 -9.0078 -2.1152 H 0 0 0 0 0 0 13.1060 -6.7322 -3.0932 H 0 0 0 0 0 0 11.0451 -5.4188 -2.6655 H 0 0 0 0 0 0 6.8917 -4.4354 -2.0678 H 0 0 0 0 0 0 7.6449 -3.7446 -0.6442 H 0 0 0 0 0 0 4.4549 -4.4767 0.2065 H 0 0 0 0 0 0 2.4936 -4.2362 1.0505 H 0 0 0 0 0 0 0.3516 -4.1194 2.0247 H 0 0 0 0 0 0 -1.7707 -2.9776 2.5517 H 0 0 0 0 0 0 -2.1768 -0.6650 1.7580 H 0 0 0 0 0 0 2.6673 -0.9675 -0.4368 H 0 0 0 0 0 0 -1.2678 1.4153 0.9591 H 0 0 0 0 0 0 0.3733 1.5265 0.3852 H 0 0 0 0 0 0 -0.4762 0.3842 -1.8383 H 0 0 0 0 0 0 -2.3118 1.7759 -2.6128 H 0 0 0 0 0 0 -2.5833 2.4066 -0.8960 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01818658 > 41.553 > 6.64552e-05 > 1 $$$$ ZINC01818860 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.9035 4.3085 -2.6678 C 0 0 0 0 0 0 3.4076 4.0540 -1.3649 O 0 0 0 0 0 0 3.3624 2.7613 -0.8913 C 0 0 0 0 0 0 3.8699 2.5386 0.4033 C 0 0 0 0 0 0 3.8635 1.2492 0.9698 C 0 0 0 0 0 0 3.3369 0.1543 0.2520 C 0 0 0 0 0 0 2.8413 0.3695 -1.0554 C 0 0 0 0 0 0 2.8489 1.6605 -1.6205 C 0 0 0 0 0 0 3.3487 -1.2169 0.8667 C 0 0 0 0 0 0 4.2172 -1.5304 1.6794 O 0 0 0 0 0 0 2.3118 -1.9936 0.5183 N 0 0 0 0 0 0 1.9950 -3.3051 0.8941 C 0 0 0 0 0 0 2.8902 -4.2071 1.3889 C 0 0 0 0 0 0 2.8263 -5.5981 1.7423 C 0 0 0 0 0 0 3.6302 -6.3755 2.5291 C 0 0 0 0 0 0 3.0556 -7.6783 2.5382 C 0 0 0 0 0 0 1.9336 -7.6113 1.7612 C 0 0 0 0 0 0 1.7986 -6.3508 1.2645 O 0 0 0 0 0 0 0.8901 -8.5730 1.4156 C 0 0 0 0 0 0 0.8684 -9.8587 1.9991 C 0 0 0 0 0 0 -0.1543 -10.7717 1.6802 C 0 0 0 0 0 0 -1.1721 -10.4080 0.7782 C 0 0 0 0 0 0 -1.1772 -9.1280 0.1798 C 0 0 0 0 0 0 -0.1344 -8.2271 0.5010 C 0 0 0 0 0 0 -2.2603 -8.7331 -0.7474 N 0 3 0 0 0 0 -3.1301 -9.5596 -1.0075 O 0 0 0 0 0 0 -2.2375 -7.5995 -1.2179 O 0 5 0 0 0 0 0.5836 -3.5748 0.6478 C 0 0 0 0 0 0 -0.0437 -3.0735 -0.2830 O 0 0 0 0 0 0 -0.0068 -4.3349 1.5736 N 0 0 0 0 0 0 -1.3777 -4.8203 1.4879 C 0 0 0 0 0 0 -1.7186 -5.6962 2.7047 C 0 0 0 0 0 0 -3.0405 -6.4282 2.5574 C 0 0 0 0 0 0 -4.2341 -5.7150 2.3146 C 0 0 0 0 0 0 -5.4517 -6.4052 2.1571 C 0 0 0 0 0 0 -5.4833 -7.8101 2.2459 C 0 0 0 0 0 0 -4.2974 -8.5248 2.5001 C 0 0 0 0 0 0 -3.0806 -7.8352 2.6608 C 0 0 0 0 0 0 3.0067 5.3701 -2.8921 H 0 0 0 0 0 0 3.4607 3.7561 -3.4256 H 0 0 0 0 0 0 1.8445 4.0576 -2.7416 H 0 0 0 0 0 0 4.2717 3.3683 0.9664 H 0 0 0 0 0 0 4.2646 1.1007 1.9628 H 0 0 0 0 0 0 2.4591 -0.4518 -1.6446 H 0 0 0 0 0 0 2.4588 1.7792 -2.6197 H 0 0 0 0 0 0 1.5987 -1.5657 -0.0580 H 0 0 0 0 0 0 3.9007 -3.8533 1.5157 H 0 0 0 0 0 0 4.5222 -6.0443 3.0417 H 0 0 0 0 0 0 3.4097 -8.5543 3.0596 H 0 0 0 0 0 0 1.6342 -10.1579 2.7009 H 0 0 0 0 0 0 -0.1626 -11.7534 2.1321 H 0 0 0 0 0 0 -1.9570 -11.1137 0.5485 H 0 0 0 0 0 0 -0.1350 -7.2504 0.0380 H 0 0 0 0 0 0 0.5735 -4.6776 2.3222 H 0 0 0 0 0 0 -2.0653 -3.9766 1.4113 H 0 0 0 0 0 0 -1.4887 -5.3987 0.5689 H 0 0 0 0 0 0 -0.9279 -6.4313 2.8613 H 0 0 0 0 0 0 -1.7586 -5.0870 3.6084 H 0 0 0 0 0 0 -4.2241 -4.6373 2.2402 H 0 0 0 0 0 0 -6.3619 -5.8567 1.9629 H 0 0 0 0 0 0 -6.4166 -8.3392 2.1186 H 0 0 0 0 0 0 -4.3206 -9.6028 2.5679 H 0 0 0 0 0 0 -2.1766 -8.3963 2.8528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 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 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 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01818860 > 5.36127 > 7.3514e-05 > 1 $$$$ ZINC01827790 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -13.2990 6.7871 4.4706 C 0 0 0 0 0 0 -13.0733 5.4004 3.8659 C 0 0 0 0 0 0 -12.5378 5.5642 2.5607 O 0 0 0 0 0 0 -12.2597 4.4367 1.8204 C 0 0 0 0 0 0 -11.7411 4.6394 0.5260 C 0 0 0 0 0 0 -11.4283 3.5481 -0.3060 C 0 0 0 0 0 0 -11.6311 2.2310 0.1547 C 0 0 0 0 0 0 -12.1487 2.0155 1.4485 C 0 0 0 0 0 0 -12.4620 3.1102 2.2771 C 0 0 0 0 0 0 -11.3321 1.1315 -0.6798 N 0 0 0 0 0 0 -12.1961 0.2310 -1.1881 C 0 0 0 0 0 0 -11.5350 -0.7024 -1.8867 N 0 0 0 0 0 0 -10.1880 -0.3727 -1.8226 N 0 0 0 0 0 0 -10.1143 0.7340 -1.0799 C 0 0 0 0 0 0 -8.6228 1.5722 -0.6439 S 0 0 0 0 0 0 -7.4281 0.5291 -1.5529 C 0 0 0 0 0 0 -5.9677 0.9649 -1.4290 C 0 0 0 0 0 0 -5.0979 0.3372 -2.0302 O 0 0 0 0 0 0 -5.7098 2.0272 -0.6505 N 0 0 0 0 0 0 -4.4780 2.5523 -0.4521 N 0 0 0 0 0 0 -4.3823 3.5572 0.3438 C 0 0 0 0 0 0 -3.1035 4.2316 0.6467 C 0 0 0 0 0 0 -3.0200 4.9435 1.8649 C 0 0 0 0 0 0 -1.8294 5.5918 2.2435 C 0 0 0 0 0 0 -0.7062 5.5409 1.4002 C 0 0 0 0 0 0 -0.7780 4.8472 0.1784 C 0 0 0 0 0 0 -1.9687 4.1893 -0.2102 C 0 0 0 0 0 0 -2.0460 3.5621 -1.4312 O 0 0 0 0 0 0 -0.9778 2.6879 -1.7595 C 0 0 0 0 0 0 -1.4877 1.6974 -2.8075 C 0 0 0 0 0 0 -13.6501 0.2135 -1.0194 C 0 0 0 0 0 0 -14.4157 1.3962 -1.1302 C 0 0 0 0 0 0 -15.8126 1.3599 -0.9510 C 0 0 0 0 0 0 -16.4547 0.1399 -0.6650 C 0 0 0 0 0 0 -15.7000 -1.0443 -0.5616 C 0 0 0 0 0 0 -14.3029 -1.0067 -0.7396 C 0 0 0 0 0 0 -13.7111 6.7126 5.4770 H 0 0 0 0 0 0 -12.3632 7.3430 4.5311 H 0 0 0 0 0 0 -13.9949 7.3678 3.8649 H 0 0 0 0 0 0 -14.0203 4.8600 3.8245 H 0 0 0 0 0 0 -12.3824 4.8350 4.4933 H 0 0 0 0 0 0 -11.5835 5.6470 0.1696 H 0 0 0 0 0 0 -11.0331 3.7275 -1.2957 H 0 0 0 0 0 0 -12.3122 1.0101 1.8095 H 0 0 0 0 0 0 -12.8579 2.9044 3.2596 H 0 0 0 0 0 0 -7.6899 0.5221 -2.6114 H 0 0 0 0 0 0 -7.5052 -0.4993 -1.1984 H 0 0 0 0 0 0 -6.4829 2.4835 -0.1883 H 0 0 0 0 0 0 -5.2740 3.9336 0.8474 H 0 0 0 0 0 0 -3.8715 4.9865 2.5285 H 0 0 0 0 0 0 -1.7782 6.1274 3.1807 H 0 0 0 0 0 0 0.2083 6.0417 1.6839 H 0 0 0 0 0 0 0.0847 4.8408 -0.4704 H 0 0 0 0 0 0 -0.1353 3.2540 -2.1576 H 0 0 0 0 0 0 -0.6330 2.1439 -0.8780 H 0 0 0 0 0 0 -2.3335 1.1270 -2.4202 H 0 0 0 0 0 0 -1.8236 2.2161 -3.7052 H 0 0 0 0 0 0 -0.7094 0.9912 -3.0950 H 0 0 0 0 0 0 -13.9362 2.3365 -1.3590 H 0 0 0 0 0 0 -16.3920 2.2680 -1.0372 H 0 0 0 0 0 0 -17.5267 0.1111 -0.5308 H 0 0 0 0 0 0 -16.1918 -1.9827 -0.3491 H 0 0 0 0 0 0 -13.7267 -1.9184 -0.6637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 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 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 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01827790 > 36.3343 > 8.53831e-05 > 1 $$$$ ZINC01835715 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9773 7.5583 -3.7212 C 0 0 0 0 0 0 1.2058 6.1170 -3.2630 C 0 0 0 0 0 0 0.8071 6.0120 -1.9038 O 0 0 0 0 0 0 0.9357 4.7932 -1.2756 C 0 0 0 0 0 0 0.5475 4.7330 0.0776 C 0 0 0 0 0 0 0.6440 3.5313 0.8040 C 0 0 0 0 0 0 1.1322 2.3669 0.1764 C 0 0 0 0 0 0 1.5235 2.4147 -1.1775 C 0 0 0 0 0 0 1.4268 3.6195 -1.9002 C 0 0 0 0 0 0 1.2428 1.1609 0.9026 N 0 0 0 0 0 0 2.3717 0.4981 1.2223 C 0 0 0 0 0 0 2.0742 -0.6392 1.8663 N 0 0 0 0 0 0 0.6907 -0.6955 1.9639 N 0 0 0 0 0 0 0.2340 0.4052 1.3632 C 0 0 0 0 0 0 -1.4697 0.8257 1.1641 S 0 0 0 0 0 0 -2.2228 -0.6134 2.0032 C 0 0 0 0 0 0 -3.7515 -0.6101 2.0319 C 0 0 0 0 0 0 -4.3483 -1.5074 2.6220 O 0 0 0 0 0 0 -4.3738 0.3931 1.3956 N 0 0 0 0 0 0 -5.7187 0.5426 1.3248 N 0 0 0 0 0 0 -6.1570 1.5614 0.6810 C 0 0 0 0 0 0 -7.5587 1.8503 0.5220 C 0 0 0 0 0 0 -7.9557 2.9375 -0.1655 C 0 0 0 0 0 0 -9.2963 3.3602 -0.4113 C 0 0 0 0 0 0 -9.8225 4.4285 -1.0836 C 0 0 0 0 0 0 -11.2372 4.3127 -0.9841 C 0 0 0 0 0 0 -11.4710 3.1804 -0.2572 C 0 0 0 0 0 0 -10.2986 2.5893 0.0989 O 0 0 0 0 0 0 3.7457 0.9023 0.9197 C 0 0 0 0 0 0 4.1725 2.2383 1.0938 C 0 0 0 0 0 0 5.4958 2.6094 0.7839 C 0 0 0 0 0 0 6.4032 1.6464 0.3026 C 0 0 0 0 0 0 5.9881 0.3115 0.1347 C 0 0 0 0 0 0 4.6642 -0.0584 0.4436 C 0 0 0 0 0 0 -0.0734 7.8345 -3.6306 H 0 0 0 0 0 0 1.5599 8.2558 -3.1190 H 0 0 0 0 0 0 1.2701 7.6886 -4.7631 H 0 0 0 0 0 0 2.2608 5.8607 -3.3719 H 0 0 0 0 0 0 0.6212 5.4376 -3.8853 H 0 0 0 0 0 0 0.1727 5.6231 0.5618 H 0 0 0 0 0 0 0.3427 3.5090 1.8415 H 0 0 0 0 0 0 1.9038 1.5292 -1.6666 H 0 0 0 0 0 0 1.7379 3.6165 -2.9335 H 0 0 0 0 0 0 -1.8960 -1.5299 1.5108 H 0 0 0 0 0 0 -1.8636 -0.6587 3.0320 H 0 0 0 0 0 0 -3.8069 1.0925 0.9373 H 0 0 0 0 0 0 -5.4843 2.2799 0.2089 H 0 0 0 0 0 0 -8.2834 1.1804 0.9632 H 0 0 0 0 0 0 -7.2066 3.5880 -0.5948 H 0 0 0 0 0 0 -9.2581 5.2000 -1.5861 H 0 0 0 0 0 0 -11.9888 4.9728 -1.3918 H 0 0 0 0 0 0 -12.3630 2.6738 0.0824 H 0 0 0 0 0 0 3.4891 2.9843 1.4717 H 0 0 0 0 0 0 5.8158 3.6326 0.9194 H 0 0 0 0 0 0 7.4194 1.9299 0.0680 H 0 0 0 0 0 0 6.6850 -0.4305 -0.2278 H 0 0 0 0 0 0 4.3498 -1.0852 0.3176 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 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 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC01835715 > 12.7757 > 4.79502e-05 > 1 $$$$ ZINC01835879 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.4146 4.3316 -3.7349 C 0 0 0 0 0 0 -0.0960 3.5460 -2.4795 C 0 0 0 0 0 0 -0.3410 4.1098 -1.2105 C 0 0 0 0 0 0 -0.0405 3.3817 -0.0435 C 0 0 0 0 0 0 0.5066 2.0843 -0.1412 C 0 0 0 0 0 0 0.7535 1.5207 -1.4109 C 0 0 0 0 0 0 0.4535 2.2511 -2.5766 C 0 0 0 0 0 0 0.8210 1.3572 1.0280 N 0 0 0 0 0 0 2.0421 0.9771 1.4531 C 0 0 0 0 0 0 1.9363 0.2540 2.5771 N 0 0 0 0 0 0 0.5840 0.1779 2.8802 N 0 0 0 0 0 0 -0.0479 0.8501 1.9158 C 0 0 0 0 0 0 -1.7989 1.0406 1.7869 S 0 0 0 0 0 0 -2.2958 0.2005 3.3324 C 0 0 0 0 0 0 -3.8031 0.1715 3.5869 C 0 0 0 0 0 0 -4.2288 -0.2422 4.6628 O 0 0 0 0 0 0 -4.5987 0.6049 2.5982 N 0 0 0 0 0 0 -5.9515 0.6438 2.6605 N 0 0 0 0 0 0 -6.5672 1.0953 1.6301 C 0 0 0 0 0 0 -8.0021 1.1965 1.5528 C 0 0 0 0 0 0 -8.5791 1.6823 0.4343 C 0 0 0 0 0 0 -10.0292 1.8505 0.1954 C 0 0 0 0 0 0 -10.9779 1.4953 1.1835 C 0 0 0 0 0 0 -12.3558 1.6559 0.9535 C 0 0 0 0 0 0 -12.8041 2.1755 -0.2715 C 0 0 0 0 0 0 -11.8740 2.5332 -1.2638 C 0 0 0 0 0 0 -10.4810 2.3760 -1.0443 C 0 0 0 0 0 0 -9.5296 2.7129 -1.9878 O 0 0 0 0 0 0 -9.9627 3.2339 -3.2358 C 0 0 0 0 0 0 3.3279 1.2650 0.8148 C 0 0 0 0 0 0 3.6185 2.5460 0.2930 C 0 0 0 0 0 0 4.8578 2.7982 -0.3278 C 0 0 0 0 0 0 5.8177 1.7729 -0.4271 C 0 0 0 0 0 0 5.5393 0.4964 0.0976 C 0 0 0 0 0 0 4.2992 0.2448 0.7170 C 0 0 0 0 0 0 0.4549 4.9103 -4.0476 H 0 0 0 0 0 0 -0.6951 3.6651 -4.5511 H 0 0 0 0 0 0 -1.2427 5.0205 -3.5654 H 0 0 0 0 0 0 -0.7587 5.1030 -1.1264 H 0 0 0 0 0 0 -0.2306 3.8225 0.9247 H 0 0 0 0 0 0 1.1779 0.5304 -1.4958 H 0 0 0 0 0 0 0.6496 1.8128 -3.5448 H 0 0 0 0 0 0 -1.9358 -0.8287 3.3165 H 0 0 0 0 0 0 -1.8164 0.6932 4.1790 H 0 0 0 0 0 0 -4.1666 0.9365 1.7471 H 0 0 0 0 0 0 -6.0335 1.4340 0.7399 H 0 0 0 0 0 0 -8.5749 0.8740 2.4081 H 0 0 0 0 0 0 -7.9412 1.9863 -0.3841 H 0 0 0 0 0 0 -10.6662 1.0937 2.1346 H 0 0 0 0 0 0 -13.0669 1.3797 1.7188 H 0 0 0 0 0 0 -13.8622 2.3001 -0.4510 H 0 0 0 0 0 0 -12.2605 2.9284 -2.1899 H 0 0 0 0 0 0 -9.0931 3.4421 -3.8589 H 0 0 0 0 0 0 -10.5873 2.5182 -3.7720 H 0 0 0 0 0 0 -10.5083 4.1701 -3.1098 H 0 0 0 0 0 0 2.8945 3.3435 0.3707 H 0 0 0 0 0 0 5.0730 3.7797 -0.7250 H 0 0 0 0 0 0 6.7696 1.9668 -0.9007 H 0 0 0 0 0 0 6.2771 -0.2901 0.0282 H 0 0 0 0 0 0 4.0902 -0.7355 1.1222 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01835879 > 25.5595 > 5.99504e-05 > 1 $$$$ ZINC01836849 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.9631 8.7929 7.1519 C 0 0 0 0 0 0 -11.5171 7.5000 6.5509 C 0 0 0 0 0 0 -11.4961 7.6205 5.1358 O 0 0 0 0 0 0 -11.9650 6.5678 4.3817 C 0 0 0 0 0 0 -11.9477 6.7326 2.9825 C 0 0 0 0 0 0 -12.4082 5.7124 2.1291 C 0 0 0 0 0 0 -12.8924 4.5051 2.6732 C 0 0 0 0 0 0 -12.9143 4.3283 4.0719 C 0 0 0 0 0 0 -12.4543 5.3523 4.9222 C 0 0 0 0 0 0 -13.3664 3.4819 1.8232 N 0 0 0 0 0 0 -14.6269 3.0150 1.7277 C 0 0 0 0 0 0 -14.6797 2.0004 0.8534 N 0 0 0 0 0 0 -13.3916 1.8208 0.3680 N 0 0 0 0 0 0 -12.6351 2.7299 0.9863 C 0 0 0 0 0 0 -10.8933 2.9244 0.7694 S 0 0 0 0 0 0 -10.6057 1.6038 -0.4618 C 0 0 0 0 0 0 -9.1519 1.4530 -0.9108 C 0 0 0 0 0 0 -8.8672 0.6281 -1.7755 O 0 0 0 0 0 0 -8.2442 2.2456 -0.3223 N 0 0 0 0 0 0 -6.9181 2.2372 -0.6039 N 0 0 0 0 0 0 -6.1757 3.0621 0.0429 C 0 0 0 0 0 0 -4.7366 3.2064 -0.1137 C 0 0 0 0 0 0 -4.1174 4.1317 0.6554 C 0 0 0 0 0 0 -2.7385 4.5110 0.7391 C 0 0 0 0 0 0 -2.0961 5.4430 1.5079 C 0 0 0 0 0 0 -0.7173 5.3789 1.1628 C 0 0 0 0 0 0 -0.6161 4.4104 0.2060 C 0 0 0 0 0 0 -1.8369 3.8744 -0.0613 O 0 0 0 0 0 0 -4.0190 2.3159 -1.1247 C 0 0 0 0 0 0 -15.8007 3.4929 2.4602 C 0 0 0 0 0 0 -16.0489 4.8741 2.6273 C 0 0 0 0 0 0 -17.1774 5.3130 3.3475 C 0 0 0 0 0 0 -18.0686 4.3741 3.9013 C 0 0 0 0 0 0 -17.8330 2.9964 3.7318 C 0 0 0 0 0 0 -16.7034 2.5584 3.0127 C 0 0 0 0 0 0 -11.5658 9.6509 6.8535 H 0 0 0 0 0 0 -10.9594 8.7477 8.2410 H 0 0 0 0 0 0 -9.9402 8.9704 6.8196 H 0 0 0 0 0 0 -12.5365 7.3386 6.9050 H 0 0 0 0 0 0 -10.9048 6.6554 6.8707 H 0 0 0 0 0 0 -11.5773 7.6563 2.5620 H 0 0 0 0 0 0 -12.3879 5.8618 1.0590 H 0 0 0 0 0 0 -13.2882 3.4087 4.4993 H 0 0 0 0 0 0 -12.4889 5.1800 5.9869 H 0 0 0 0 0 0 -11.2161 1.7958 -1.3449 H 0 0 0 0 0 0 -10.9329 0.6487 -0.0496 H 0 0 0 0 0 0 -8.5643 2.8992 0.3783 H 0 0 0 0 0 0 -6.6116 3.7343 0.7844 H 0 0 0 0 0 0 -4.7269 4.7068 1.3384 H 0 0 0 0 0 0 -2.5622 6.0940 2.2326 H 0 0 0 0 0 0 0.0969 5.9655 1.5625 H 0 0 0 0 0 0 0.2031 3.9954 -0.3634 H 0 0 0 0 0 0 -3.2626 1.7134 -0.6213 H 0 0 0 0 0 0 -4.6791 1.6293 -1.6557 H 0 0 0 0 0 0 -3.5193 2.9295 -1.8747 H 0 0 0 0 0 0 -15.3785 5.6045 2.1989 H 0 0 0 0 0 0 -17.3615 6.3706 3.4714 H 0 0 0 0 0 0 -18.9363 4.7104 4.4509 H 0 0 0 0 0 0 -18.5197 2.2744 4.1500 H 0 0 0 0 0 0 -16.5277 1.4998 2.8807 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 29 1 0 0 0 23 24 1 0 0 0 23 49 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC01836849 > 22.199 > 0.00010391 > 1 $$$$ ZINC01837578 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.5851 -7.3641 -2.8547 C 0 0 0 0 0 0 -0.4570 -6.0182 -2.1720 C 0 0 0 0 0 0 -0.1135 -4.8748 -2.9219 C 0 0 0 0 0 0 0.0176 -3.6250 -2.2873 C 0 0 0 0 0 0 -0.1962 -3.5120 -0.8950 C 0 0 0 0 0 0 -0.5335 -4.6601 -0.1432 C 0 0 0 0 0 0 -0.6636 -5.9081 -0.7817 C 0 0 0 0 0 0 -0.0834 -2.2418 -0.2528 N 0 0 0 0 0 0 1.1400 -1.8883 0.2321 C 0 0 0 0 0 0 2.1480 -2.5974 0.1483 O 0 0 0 0 0 0 1.2307 -0.5486 0.9025 C 0 0 0 0 0 0 2.4461 -0.0747 1.4436 C 0 0 0 0 0 0 2.4951 1.1877 2.0660 C 0 0 0 0 0 0 1.3309 1.9756 2.1477 C 0 0 0 0 0 0 0.1190 1.5027 1.6080 C 0 0 0 0 0 0 0.0639 0.2398 0.9838 C 0 0 0 0 0 0 -1.1492 -0.2086 0.4556 N 0 0 0 0 0 0 -1.2052 -1.3724 -0.1210 C 0 0 0 0 0 0 -2.7402 -2.0600 -0.8475 S 0 0 0 0 0 0 -3.9299 -0.7224 -0.5066 C 0 0 0 0 0 0 -5.3535 -0.9850 -0.9993 C 0 0 0 0 0 0 -6.2193 -0.1322 -0.8157 O 0 0 0 0 0 0 -5.6001 -2.1505 -1.6192 N 0 0 0 0 0 0 -6.8126 -2.5080 -2.1019 N 0 0 0 0 0 0 -6.9108 -3.6536 -2.6773 C 0 0 0 0 0 0 -8.1742 -4.1698 -3.2490 C 0 0 0 0 0 0 -8.1233 -5.4448 -3.8560 C 0 0 0 0 0 0 -9.2714 -6.0190 -4.4306 C 0 0 0 0 0 0 -10.4913 -5.3229 -4.4031 C 0 0 0 0 0 0 -10.5705 -4.0518 -3.8006 C 0 0 0 0 0 0 -9.4153 -3.4685 -3.2245 C 0 0 0 0 0 0 -9.5287 -2.2280 -2.6577 O 0 0 0 0 0 0 -11.9075 -3.3263 -3.7881 C 0 0 0 0 0 0 -12.0297 -2.2950 -4.8909 C 0 0 0 0 0 0 -13.1216 -2.1159 -5.6503 C 0 0 0 0 0 0 0.3772 -7.8768 -2.8550 H 0 0 0 0 0 0 -1.3103 -7.9955 -2.3405 H 0 0 0 0 0 0 -0.9126 -7.2482 -3.8882 H 0 0 0 0 0 0 0.0589 -4.9525 -3.9859 H 0 0 0 0 0 0 0.2869 -2.7569 -2.8719 H 0 0 0 0 0 0 -0.6886 -4.5895 0.9239 H 0 0 0 0 0 0 -0.9148 -6.7816 -0.1972 H 0 0 0 0 0 0 3.3405 -0.6793 1.3812 H 0 0 0 0 0 0 3.4251 1.5504 2.4801 H 0 0 0 0 0 0 1.3666 2.9443 2.6248 H 0 0 0 0 0 0 -0.7698 2.1140 1.6751 H 0 0 0 0 0 0 -3.9685 -0.5445 0.5684 H 0 0 0 0 0 0 -3.5734 0.1985 -0.9688 H 0 0 0 0 0 0 -4.8476 -2.8132 -1.7422 H 0 0 0 0 0 0 -6.0294 -4.2921 -2.7584 H 0 0 0 0 0 0 -7.1961 -5.9982 -3.8891 H 0 0 0 0 0 0 -9.2173 -6.9937 -4.8941 H 0 0 0 0 0 0 -11.3701 -5.7663 -4.8490 H 0 0 0 0 0 0 -8.6990 -1.9281 -2.2979 H 0 0 0 0 0 0 -12.7254 -4.0444 -3.8539 H 0 0 0 0 0 0 -12.0275 -2.8205 -2.8291 H 0 0 0 0 0 0 -11.1661 -1.6613 -5.0391 H 0 0 0 0 0 0 -14.0043 -2.7247 -5.5203 H 0 0 0 0 0 0 -13.1456 -1.3532 -6.4149 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01837578 > 42.7876 > 8.43467e-05 > 1 $$$$ ZINC01838051 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -17.8654 7.2380 1.8719 C 0 0 0 0 0 0 -17.4307 5.9744 1.3918 O 0 0 0 0 0 0 -16.1264 5.6020 1.6313 C 0 0 0 0 0 0 -15.7284 4.3371 1.1554 C 0 0 0 0 0 0 -14.4153 3.8703 1.3532 C 0 0 0 0 0 0 -13.4754 4.6728 2.0358 C 0 0 0 0 0 0 -13.8645 5.9425 2.5161 C 0 0 0 0 0 0 -15.1798 6.4042 2.3162 C 0 0 0 0 0 0 -12.1412 4.2049 2.2370 N 0 0 0 0 0 0 -11.2350 4.4220 1.2360 C 0 0 0 0 0 0 -11.5565 5.0033 0.1924 O 0 0 0 0 0 0 -9.8717 3.9326 1.4760 C 0 0 0 0 0 0 -8.9314 4.1716 0.5204 C 0 0 0 0 0 0 -7.4842 3.9077 0.5258 C 0 0 0 0 0 0 -6.9287 3.0611 -0.4549 C 0 0 0 0 0 0 -5.5339 2.8090 -0.4941 C 0 0 0 0 0 0 -4.6975 3.4406 0.4565 C 0 0 0 0 0 0 -5.2493 4.3005 1.4295 C 0 0 0 0 0 0 -6.6340 4.5416 1.4546 C 0 0 0 0 0 0 -4.2345 5.0769 2.5916 Cl 0 0 0 0 0 0 -3.3459 3.2091 0.4553 O 0 0 0 0 0 0 -2.6412 3.9332 -0.5450 C 0 0 0 0 0 0 -1.1297 3.7440 -0.4738 C 0 0 0 0 0 0 -0.5771 2.9328 0.5433 C 0 0 0 0 0 0 0.8131 2.7406 0.6351 C 0 0 0 0 0 0 1.6703 3.3593 -0.2910 C 0 0 0 0 0 0 1.1390 4.1731 -1.3110 C 0 0 0 0 0 0 -0.2646 4.3724 -1.4103 C 0 0 0 0 0 0 -0.7623 5.1986 -2.4474 C 0 0 0 0 0 0 0.1154 5.8102 -3.3634 C 0 0 0 0 0 0 1.5026 5.6054 -3.2564 C 0 0 0 0 0 0 2.0130 4.7881 -2.2314 C 0 0 0 0 0 0 -4.9328 1.9730 -1.4127 O 0 0 0 0 0 0 -5.7538 1.2880 -2.3465 C 0 0 0 0 0 0 -9.6854 3.2252 2.7693 C 0 0 0 0 0 0 -10.5774 3.0571 3.6465 N 0 0 0 0 0 0 -11.8589 3.5656 3.4191 C 0 0 0 0 0 0 -12.7216 3.4273 4.2848 O 0 0 0 0 0 0 -8.4355 2.6949 2.9748 O 0 0 0 0 0 0 -17.7856 7.3007 2.9580 H 0 0 0 0 0 0 -17.2988 8.0527 1.4191 H 0 0 0 0 0 0 -18.9137 7.3808 1.6101 H 0 0 0 0 0 0 -16.4426 3.7185 0.6325 H 0 0 0 0 0 0 -14.1361 2.8968 0.9786 H 0 0 0 0 0 0 -13.1576 6.5666 3.0424 H 0 0 0 0 0 0 -15.4374 7.3789 2.6998 H 0 0 0 0 0 0 -9.2420 4.7039 -0.3687 H 0 0 0 0 0 0 -7.5978 2.6030 -1.1671 H 0 0 0 0 0 0 -7.0403 5.2090 2.2000 H 0 0 0 0 0 0 -2.8610 4.9972 -0.4405 H 0 0 0 0 0 0 -2.9806 3.6218 -1.5335 H 0 0 0 0 0 0 -1.2189 2.4494 1.2655 H 0 0 0 0 0 0 1.2208 2.1178 1.4180 H 0 0 0 0 0 0 2.7368 3.2066 -0.2132 H 0 0 0 0 0 0 -1.8200 5.3793 -2.5607 H 0 0 0 0 0 0 -0.2777 6.4381 -4.1498 H 0 0 0 0 0 0 2.1755 6.0750 -3.9592 H 0 0 0 0 0 0 3.0798 4.6359 -2.1550 H 0 0 0 0 0 0 -6.4743 0.6403 -1.8452 H 0 0 0 0 0 0 -6.2829 1.9843 -2.9984 H 0 0 0 0 0 0 -5.1284 0.6571 -2.9781 H 0 0 0 0 0 0 -8.4944 2.2677 3.8166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 37 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 35 1 0 0 0 13 14 1 0 0 0 13 47 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 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 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 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 32 1 0 0 0 27 28 1 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 62 1 0 0 0 M END > ZINC01838051 > 43.0171 > 8.24428e-05 > 1 $$$$ ZINC01840698 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -13.7458 4.8081 -0.3457 C 0 0 0 0 0 0 -12.4839 4.0843 0.1270 C 0 0 0 0 0 0 -11.3622 4.6814 -0.5074 O 0 0 0 0 0 0 -10.1096 4.1827 -0.2247 C 0 0 0 0 0 0 -9.0194 4.7978 -0.8701 C 0 0 0 0 0 0 -7.7014 4.3561 -0.6431 C 0 0 0 0 0 0 -7.4494 3.2846 0.2391 C 0 0 0 0 0 0 -8.5399 2.6638 0.8894 C 0 0 0 0 0 0 -9.8578 3.1066 0.6614 C 0 0 0 0 0 0 -6.0634 2.8421 0.4591 C 0 0 0 0 0 0 -5.7725 1.8724 1.2507 N 0 0 0 0 0 0 -4.4637 1.5486 1.3786 N 0 0 0 0 0 0 -3.9949 0.5679 2.1656 C 0 0 0 0 0 0 -4.7176 -0.1458 2.8582 O 0 0 0 0 0 0 -2.4821 0.3467 2.1805 C 0 0 0 0 0 0 -1.5213 1.5392 1.1823 S 0 0 0 0 0 0 0.1025 0.9179 1.4906 C 0 0 0 0 0 0 0.3902 -0.1493 2.2389 N 0 0 0 0 0 0 1.7696 -0.2951 2.1843 N 0 0 0 0 0 0 2.2344 0.6993 1.4151 C 0 0 0 0 0 0 1.2149 1.4618 0.9733 N 0 0 0 0 0 0 1.2882 2.5726 0.1044 C 0 0 0 0 0 0 1.7114 2.3989 -1.2294 C 0 0 0 0 0 0 1.7995 3.5069 -2.0942 C 0 0 0 0 0 0 1.4638 4.8047 -1.6338 C 0 0 0 0 0 0 1.0418 4.9656 -0.2991 C 0 0 0 0 0 0 0.9538 3.8612 0.5689 C 0 0 0 0 0 0 1.5206 5.9425 -2.4077 O 0 0 0 0 0 0 1.9521 5.8221 -3.7555 C 0 0 0 0 0 0 1.9342 7.2127 -4.3922 C 0 0 0 0 0 0 3.6569 0.8719 1.1160 C 0 0 0 0 0 0 4.2623 2.1487 1.1413 C 0 0 0 0 0 0 5.6301 2.2947 0.8371 C 0 0 0 0 0 0 6.4037 1.1645 0.5106 C 0 0 0 0 0 0 5.8100 -0.1121 0.4917 C 0 0 0 0 0 0 4.4417 -0.2569 0.7946 C 0 0 0 0 0 0 -13.7068 5.8669 -0.0891 H 0 0 0 0 0 0 -13.8580 4.7293 -1.4272 H 0 0 0 0 0 0 -14.6366 4.3829 0.1165 H 0 0 0 0 0 0 -12.5495 3.0262 -0.1315 H 0 0 0 0 0 0 -12.3977 4.1680 1.2115 H 0 0 0 0 0 0 -9.2005 5.6193 -1.5478 H 0 0 0 0 0 0 -6.8866 4.8488 -1.1534 H 0 0 0 0 0 0 -8.3722 1.8406 1.5701 H 0 0 0 0 0 0 -10.6571 2.6011 1.1810 H 0 0 0 0 0 0 -5.2720 3.3683 -0.0774 H 0 0 0 0 0 0 -3.8013 2.0916 0.8431 H 0 0 0 0 0 0 -2.2852 -0.6643 1.8223 H 0 0 0 0 0 0 -2.1432 0.3898 3.2161 H 0 0 0 0 0 0 1.9746 1.4162 -1.5941 H 0 0 0 0 0 0 2.1292 3.3337 -3.1070 H 0 0 0 0 0 0 0.7840 5.9513 0.0603 H 0 0 0 0 0 0 0.6293 4.0086 1.5891 H 0 0 0 0 0 0 2.9627 5.4128 -3.7972 H 0 0 0 0 0 0 1.2888 5.1565 -4.3101 H 0 0 0 0 0 0 0.9309 7.6385 -4.3708 H 0 0 0 0 0 0 2.5984 7.8938 -3.8597 H 0 0 0 0 0 0 2.2593 7.1711 -5.4318 H 0 0 0 0 0 0 3.6821 3.0222 1.3999 H 0 0 0 0 0 0 6.0867 3.2738 0.8584 H 0 0 0 0 0 0 7.4538 1.2756 0.2804 H 0 0 0 0 0 0 6.4036 -0.9816 0.2482 H 0 0 0 0 0 0 3.9897 -1.2390 0.7833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 31 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 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 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC01840698 > 24.8312 > 0.000163835 > 1 $$$$ ZINC01853847 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.3516 -7.9530 -3.1090 C 0 0 0 0 0 0 -0.3560 -6.6268 -3.6168 O 0 0 0 0 0 0 -0.2908 -5.5867 -2.7162 C 0 0 0 0 0 0 -0.1995 -4.2866 -3.2513 C 0 0 0 0 0 0 -0.1322 -3.1610 -2.4090 C 0 0 0 0 0 0 -0.1630 -3.3257 -1.0067 C 0 0 0 0 0 0 -0.2485 -4.6251 -0.4604 C 0 0 0 0 0 0 -0.3125 -5.7476 -1.3083 C 0 0 0 0 0 0 -0.1214 -2.1855 -0.1475 N 0 0 0 0 0 0 1.0934 -1.8135 0.3455 C 0 0 0 0 0 0 2.1446 -2.4225 0.1221 O 0 0 0 0 0 0 1.1166 -0.5855 1.2077 C 0 0 0 0 0 0 2.3187 -0.0985 1.7665 C 0 0 0 0 0 0 2.3042 1.0593 2.5684 C 0 0 0 0 0 0 1.0900 1.7296 2.8114 C 0 0 0 0 0 0 -0.1087 1.2436 2.2540 C 0 0 0 0 0 0 -0.1004 0.0852 1.4506 C 0 0 0 0 0 0 -1.3021 -0.3809 0.9116 N 0 0 0 0 0 0 -1.2996 -1.4484 0.1699 C 0 0 0 0 0 0 -2.8174 -2.1638 -0.5659 S 0 0 0 0 0 0 -4.0881 -0.9991 0.0248 C 0 0 0 0 0 0 -5.5109 -1.3114 -0.4398 C 0 0 0 0 0 0 -6.4522 -0.6878 0.0458 O 0 0 0 0 0 0 -5.6721 -2.2604 -1.3762 N 0 0 0 0 0 0 -6.8729 -2.6318 -1.8772 N 0 0 0 0 0 0 -6.8861 -3.5604 -2.7663 C 0 0 0 0 0 0 -8.1263 -4.0640 -3.3969 C 0 0 0 0 0 0 -7.9787 -5.0799 -4.3678 C 0 0 0 0 0 0 -9.0983 -5.6204 -5.0255 C 0 0 0 0 0 0 -10.3860 -5.1512 -4.7170 C 0 0 0 0 0 0 -10.5615 -4.1418 -3.7498 C 0 0 0 0 0 0 -9.4359 -3.5920 -3.0885 C 0 0 0 0 0 0 -9.6448 -2.6062 -2.1625 O 0 0 0 0 0 0 -11.9699 -3.6576 -3.4400 C 0 0 0 0 0 0 -12.3261 -2.3759 -4.1646 C 0 0 0 0 0 0 -13.5014 -2.1425 -4.7690 C 0 0 0 0 0 0 -0.3628 -8.6568 -3.9412 H 0 0 0 0 0 0 0.5456 -8.1524 -2.5213 H 0 0 0 0 0 0 -1.2347 -8.1493 -2.4998 H 0 0 0 0 0 0 -0.1747 -4.1553 -4.3232 H 0 0 0 0 0 0 -0.0566 -2.1750 -2.8446 H 0 0 0 0 0 0 -0.2627 -4.7671 0.6108 H 0 0 0 0 0 0 -0.3765 -6.7233 -0.8521 H 0 0 0 0 0 0 3.2517 -0.6122 1.5797 H 0 0 0 0 0 0 3.2241 1.4321 2.9959 H 0 0 0 0 0 0 1.0770 2.6178 3.4263 H 0 0 0 0 0 0 -1.0363 1.7638 2.4466 H 0 0 0 0 0 0 -4.0784 -0.9853 1.1152 H 0 0 0 0 0 0 -3.8347 0.0077 -0.3082 H 0 0 0 0 0 0 -4.8611 -2.7447 -1.7342 H 0 0 0 0 0 0 -5.9456 -4.0128 -3.0858 H 0 0 0 0 0 0 -6.9982 -5.4559 -4.6216 H 0 0 0 0 0 0 -8.9702 -6.3949 -5.7682 H 0 0 0 0 0 0 -11.2429 -5.5668 -5.2274 H 0 0 0 0 0 0 -8.8269 -2.3069 -1.7765 H 0 0 0 0 0 0 -12.6955 -4.4363 -3.6768 H 0 0 0 0 0 0 -12.0564 -3.4817 -2.3670 H 0 0 0 0 0 0 -11.5656 -1.6071 -4.1605 H 0 0 0 0 0 0 -13.6942 -1.2000 -5.2603 H 0 0 0 0 0 0 -14.2855 -2.8853 -4.7818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01853847 > 44.2519 > 6.00919e-05 > 1 $$$$ ZINC01855079 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 8.3668 1.4196 0.3855 C 0 0 0 0 0 0 7.7356 1.2300 -0.8724 O 0 0 0 0 0 0 6.3677 1.0718 -0.8965 C 0 0 0 0 0 0 5.7735 0.8535 -2.1548 C 0 0 0 0 0 0 4.3807 0.6838 -2.2757 C 0 0 0 0 0 0 3.5547 0.7343 -1.1340 C 0 0 0 0 0 0 4.1450 0.9443 0.1311 C 0 0 0 0 0 0 5.5384 1.1142 0.2516 C 0 0 0 0 0 0 2.1075 0.5724 -1.2804 C 0 0 0 0 0 0 1.5564 -0.3601 -2.0694 N 0 0 0 0 0 0 0.1801 -0.2108 -1.9653 N 0 0 0 0 0 0 -0.0180 0.8106 -1.1291 C 0 0 0 0 0 0 1.1474 1.3105 -0.6900 N 0 0 0 0 0 0 1.3243 2.4145 0.1726 C 0 0 0 0 0 0 1.9137 3.6008 -0.3108 C 0 0 0 0 0 0 2.1071 4.6975 0.5511 C 0 0 0 0 0 0 1.7114 4.6204 1.9099 C 0 0 0 0 0 0 1.1228 3.4301 2.3813 C 0 0 0 0 0 0 0.9291 2.3311 1.5235 C 0 0 0 0 0 0 1.8630 5.6414 2.8211 O 0 0 0 0 0 0 2.4565 6.8535 2.3786 C 0 0 0 0 0 0 -1.5937 1.4570 -0.6634 S 0 0 0 0 0 0 -2.6658 0.2903 -1.5750 C 0 0 0 0 0 0 -4.1663 0.5320 -1.4083 C 0 0 0 0 0 0 -4.9654 -0.2433 -1.9294 O 0 0 0 0 0 0 -4.5391 1.6045 -0.6931 N 0 0 0 0 0 0 -5.8238 1.9561 -0.4484 N 0 0 0 0 0 0 -6.0225 3.0427 0.2072 C 0 0 0 0 0 0 -7.3626 3.5589 0.5634 C 0 0 0 0 0 0 -7.4249 4.2547 1.7927 C 0 0 0 0 0 0 -8.6349 4.7831 2.2728 C 0 0 0 0 0 0 -9.8097 4.6282 1.5218 C 0 0 0 0 0 0 -9.7751 3.9563 0.2847 C 0 0 0 0 0 0 -8.5546 3.4181 -0.2168 C 0 0 0 0 0 0 -8.5880 2.7832 -1.4869 C 0 0 0 0 0 0 -9.7870 2.6661 -2.2151 C 0 0 0 0 0 0 -10.9828 3.1883 -1.6957 C 0 0 0 0 0 0 -10.9744 3.8352 -0.4485 C 0 0 0 0 0 0 8.0195 2.3318 0.8723 H 0 0 0 0 0 0 8.1996 0.5691 1.0478 H 0 0 0 0 0 0 9.4424 1.5147 0.2372 H 0 0 0 0 0 0 6.3960 0.8133 -3.0370 H 0 0 0 0 0 0 3.9431 0.5131 -3.2493 H 0 0 0 0 0 0 3.5314 0.9717 1.0193 H 0 0 0 0 0 0 5.9466 1.2739 1.2377 H 0 0 0 0 0 0 2.2243 3.6736 -1.3434 H 0 0 0 0 0 0 2.5632 5.5870 0.1445 H 0 0 0 0 0 0 0.8179 3.3624 3.4155 H 0 0 0 0 0 0 0.4771 1.4276 1.9072 H 0 0 0 0 0 0 3.4751 6.6923 2.0230 H 0 0 0 0 0 0 1.8669 7.3213 1.5890 H 0 0 0 0 0 0 2.5060 7.5548 3.2115 H 0 0 0 0 0 0 -2.4318 0.3414 -2.6388 H 0 0 0 0 0 0 -2.4480 -0.7274 -1.2491 H 0 0 0 0 0 0 -3.8184 2.1972 -0.3065 H 0 0 0 0 0 0 -5.1656 3.6205 0.5578 H 0 0 0 0 0 0 -6.5358 4.3765 2.3949 H 0 0 0 0 0 0 -8.6631 5.3025 3.2198 H 0 0 0 0 0 0 -10.7380 5.0340 1.8973 H 0 0 0 0 0 0 -7.7027 2.3711 -1.9434 H 0 0 0 0 0 0 -9.7845 2.1718 -3.1759 H 0 0 0 0 0 0 -11.9028 3.0966 -2.2547 H 0 0 0 0 0 0 -11.8963 4.2413 -0.0585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 22 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 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01855079 > 40.7526 > 0.000132323 > 1 $$$$ ZINC01856364 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -5.9921 3.5060 2.3229 C 0 0 0 0 0 0 -4.6390 3.6787 1.6647 C 0 0 0 0 0 0 -3.7165 2.6126 1.6534 C 0 0 0 0 0 0 -2.4586 2.7730 1.0413 C 0 0 0 0 0 0 -2.1160 3.9991 0.4346 C 0 0 0 0 0 0 -3.0402 5.0646 0.4442 C 0 0 0 0 0 0 -4.2981 4.9044 1.0569 C 0 0 0 0 0 0 -0.7618 4.1631 -0.2365 C 0 0 0 0 0 0 -0.6688 3.4430 -1.4993 N 0 0 0 0 0 0 -1.7355 3.1383 -2.3417 C 0 0 0 0 0 0 -1.2645 2.4758 -3.4410 C 0 0 0 0 0 0 0.1624 2.3671 -3.3160 C 0 0 0 0 0 0 0.5142 2.9946 -2.0812 C 0 0 0 0 0 0 1.8536 3.0751 -1.6505 C 0 0 0 0 0 0 2.8776 2.5241 -2.4421 C 0 0 0 0 0 0 2.5571 1.8965 -3.6596 C 0 0 0 0 0 0 1.2169 1.8205 -4.0890 C 0 0 0 0 0 0 -2.1102 1.9865 -4.5337 C 0 0 0 0 0 0 -1.6180 1.3754 -5.5494 N 0 0 0 0 0 0 -2.4799 0.9617 -6.5060 N 0 0 0 0 0 0 -2.0998 0.3582 -7.6449 C 0 0 0 0 0 0 -0.9274 0.1015 -7.9145 O 0 0 0 0 0 0 -3.2022 -0.0434 -8.6260 C 0 0 0 0 0 0 -3.9623 1.1552 -9.1205 C 0 0 0 0 0 0 -5.0487 1.5968 -8.5997 N 0 0 0 0 0 0 -5.4857 2.6720 -9.2435 N 0 0 0 0 0 0 -6.3413 3.1253 -8.9526 H 0 0 0 0 0 0 -4.7766 3.1640 -10.3251 C 0 0 0 0 0 0 -5.1923 4.2123 -10.9602 N 0 0 0 0 0 0 -4.4776 4.7035 -12.0439 C 0 0 0 0 0 0 -3.4300 4.2821 -12.5377 O 0 0 0 0 0 0 -5.0639 5.9571 -12.6110 C 0 0 0 0 0 0 -4.4029 7.1908 -12.4350 C 0 0 0 0 0 0 -4.9552 8.3728 -12.9665 C 0 0 0 0 0 0 -6.1725 8.3281 -13.6768 C 0 0 0 0 0 0 -6.8370 7.0964 -13.8493 C 0 0 0 0 0 0 -6.2842 5.9145 -13.3179 C 0 0 0 0 0 0 -6.7672 9.5992 -14.2464 C 0 0 0 0 0 0 -3.3470 2.0583 -10.5162 S 0 0 0 0 0 0 -5.9336 2.8025 3.1540 H 0 0 0 0 0 0 -6.3598 4.4555 2.7130 H 0 0 0 0 0 0 -6.7160 3.1267 1.6014 H 0 0 0 0 0 0 -3.9685 1.6678 2.1134 H 0 0 0 0 0 0 -1.7575 1.9504 1.0316 H 0 0 0 0 0 0 -2.7897 6.0078 -0.0195 H 0 0 0 0 0 0 -4.9990 5.7270 1.0589 H 0 0 0 0 0 0 0.0102 3.7962 0.4409 H 0 0 0 0 0 0 -0.5490 5.2166 -0.4223 H 0 0 0 0 0 0 -2.7486 3.4115 -2.0802 H 0 0 0 0 0 0 2.0987 3.5560 -0.7166 H 0 0 0 0 0 0 3.9077 2.5810 -2.1181 H 0 0 0 0 0 0 3.3410 1.4715 -4.2717 H 0 0 0 0 0 0 0.9871 1.3381 -5.0290 H 0 0 0 0 0 0 -3.1851 2.1591 -4.4592 H 0 0 0 0 0 0 -3.4561 1.1605 -6.3441 H 0 0 0 0 0 0 -2.7551 -0.5731 -9.4676 H 0 0 0 0 0 0 -3.8754 -0.7478 -8.1376 H 0 0 0 0 0 0 -3.4692 7.2302 -11.8925 H 0 0 0 0 0 0 -4.4396 9.3118 -12.8258 H 0 0 0 0 0 0 -7.7724 7.0518 -14.3881 H 0 0 0 0 0 0 -6.7977 4.9732 -13.4504 H 0 0 0 0 0 0 -7.3481 9.3888 -15.1448 H 0 0 0 0 0 0 -7.4240 10.0679 -13.5133 H 0 0 0 0 0 0 -5.9843 10.3101 -14.5118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 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 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 39 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 39 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC01856364 > 22.5645 > 7.0188e-05 > 1 $$$$ ZINC01858131 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 3.6109 3.1069 -1.3213 C 0 0 0 0 0 0 2.6024 3.6490 -0.4136 N 0 0 0 0 0 0 2.9813 4.9087 0.2226 C 0 0 0 0 0 0 1.4191 3.0267 -0.1706 C 0 0 0 0 0 0 0.9585 1.9843 -1.0090 C 0 0 0 0 0 0 -0.2702 1.3430 -0.7594 C 0 0 0 0 0 0 -1.0728 1.7250 0.3330 C 0 0 0 0 0 0 -0.6159 2.7587 1.1785 C 0 0 0 0 0 0 0.6120 3.4006 0.9294 C 0 0 0 0 0 0 -2.3673 1.0477 0.5329 C 0 0 0 0 0 0 -3.5446 1.6021 0.9067 C 0 0 0 0 0 0 -4.7033 0.7102 1.0640 C 0 0 0 0 0 0 -4.6249 -0.5085 1.2139 O 0 0 0 0 0 0 -5.8680 1.3648 0.9251 N 0 0 0 0 0 0 -7.2191 0.9255 1.0086 C 0 0 0 0 0 0 -7.5676 -0.2741 1.6768 C 0 0 0 0 0 0 -8.9116 -0.6693 1.7925 C 0 0 0 0 0 0 -9.9291 0.1368 1.2574 C 0 0 0 0 0 0 -9.5994 1.3355 0.5995 C 0 0 0 0 0 0 -8.2499 1.7426 0.4510 C 0 0 0 0 0 0 -7.9498 3.0409 -0.2666 C 0 0 0 0 0 0 -6.9613 3.7269 0.0048 O 0 0 0 0 0 0 -8.7815 3.3541 -1.2649 N 0 0 0 0 0 0 -8.6589 4.5404 -2.0947 C 0 0 0 0 0 0 -9.9127 4.7673 -2.9179 C 0 0 0 0 0 0 -9.8292 4.8969 -4.3203 C 0 0 0 0 0 0 -10.9960 5.1009 -5.0828 C 0 0 0 0 0 0 -12.2499 5.1782 -4.4467 C 0 0 0 0 0 0 -12.3375 5.0529 -3.0469 C 0 0 0 0 0 0 -11.1715 4.8482 -2.2837 C 0 0 0 0 0 0 -3.6466 2.9953 1.0766 N 0 0 0 0 0 0 -4.1447 3.6375 2.1468 C 0 0 0 0 0 0 -4.5946 3.0736 3.1415 O 0 0 0 0 0 0 -4.0219 5.1314 2.0932 C 0 0 0 0 0 0 -4.2457 5.8366 0.8873 C 0 0 0 0 0 0 -4.1335 7.2407 0.8540 C 0 0 0 0 0 0 -3.8070 7.9499 2.0257 C 0 0 0 0 0 0 -3.6026 7.2563 3.2338 C 0 0 0 0 0 0 -3.7159 5.8525 3.2678 C 0 0 0 0 0 0 3.3224 3.2791 -2.3589 H 0 0 0 0 0 0 4.5902 3.5608 -1.1647 H 0 0 0 0 0 0 3.7309 2.0331 -1.1703 H 0 0 0 0 0 0 3.2973 4.7357 1.2521 H 0 0 0 0 0 0 3.8000 5.4027 -0.3021 H 0 0 0 0 0 0 2.1429 5.6065 0.2319 H 0 0 0 0 0 0 1.5327 1.6656 -1.8649 H 0 0 0 0 0 0 -0.5983 0.5559 -1.4226 H 0 0 0 0 0 0 -1.1892 3.0542 2.0445 H 0 0 0 0 0 0 0.9270 4.1749 1.6117 H 0 0 0 0 0 0 -2.3323 -0.0236 0.3776 H 0 0 0 0 0 0 -5.7695 2.3522 0.7256 H 0 0 0 0 0 0 -6.8151 -0.9032 2.1287 H 0 0 0 0 0 0 -9.1588 -1.5860 2.3080 H 0 0 0 0 0 0 -10.9629 -0.1604 1.3616 H 0 0 0 0 0 0 -10.4048 1.9463 0.2192 H 0 0 0 0 0 0 -9.5316 2.7159 -1.4777 H 0 0 0 0 0 0 -8.4880 5.4194 -1.4697 H 0 0 0 0 0 0 -7.7868 4.4371 -2.7423 H 0 0 0 0 0 0 -8.8726 4.8385 -4.8195 H 0 0 0 0 0 0 -10.9294 5.1990 -6.1569 H 0 0 0 0 0 0 -13.1442 5.3363 -5.0323 H 0 0 0 0 0 0 -13.2993 5.1171 -2.5586 H 0 0 0 0 0 0 -11.2460 4.7608 -1.2090 H 0 0 0 0 0 0 -3.1396 3.5645 0.4179 H 0 0 0 0 0 0 -4.5250 5.3099 -0.0144 H 0 0 0 0 0 0 -4.3074 7.7753 -0.0687 H 0 0 0 0 0 0 -3.7246 9.0270 2.0010 H 0 0 0 0 0 0 -3.3645 7.8001 4.1366 H 0 0 0 0 0 0 -3.5672 5.3238 4.1995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 50 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 15 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 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 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 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC01858131 > 2.97156 > 9.54715e-05 > 1 $$$$ ZINC01858592 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 -1.4378 -3.6946 -6.1747 C 0 0 0 0 0 0 -0.6542 -2.6888 -6.7997 O 0 0 0 0 0 0 0.5907 -2.4176 -6.2757 C 0 0 0 0 0 0 1.3479 -1.4167 -6.9164 C 0 0 0 0 0 0 2.6309 -1.0718 -6.4501 C 0 0 0 0 0 0 3.1758 -1.7301 -5.3297 C 0 0 0 0 0 0 2.4259 -2.7304 -4.6793 C 0 0 0 0 0 0 1.1427 -3.0743 -5.1473 C 0 0 0 0 0 0 4.5545 -1.3556 -4.8150 C 0 0 0 0 0 0 4.4655 -0.2422 -3.8840 N 0 0 0 0 0 0 4.5256 1.1015 -4.2367 C 0 0 0 0 0 0 4.3084 1.8220 -3.0367 C 0 0 0 0 0 0 4.1199 0.9343 -1.9370 C 0 0 0 0 0 0 4.2519 -0.3142 -2.5001 C 0 0 0 0 0 0 4.1746 -1.5135 -1.7890 N 0 0 0 0 0 0 5.5739 -2.3552 -1.2296 S 0 0 0 0 0 0 6.4417 -2.5330 -2.4029 O 0 0 0 0 0 0 5.0543 -3.5032 -0.4744 O 0 0 0 0 0 0 6.3322 -1.1833 -0.1068 C 0 0 0 0 0 0 5.9734 -1.1851 1.2551 C 0 0 0 0 0 0 6.5341 -0.2275 2.1243 C 0 0 0 0 0 0 7.4506 0.7228 1.6288 C 0 0 0 0 0 0 7.8108 0.7173 0.2656 C 0 0 0 0 0 0 7.2507 -0.2385 -0.6059 C 0 0 0 0 0 0 3.8354 1.3103 -0.5298 C 0 0 0 0 0 0 3.3992 0.4780 0.2662 O 0 0 0 0 0 0 4.1408 2.5562 -0.1513 N 0 0 0 0 0 0 4.0531 3.0660 1.2114 C 0 0 0 0 0 0 2.6090 3.4220 1.5990 C 0 0 0 0 0 0 2.5264 3.9705 3.0099 C 0 0 0 0 0 0 2.4123 3.0870 4.1037 C 0 0 0 0 0 0 2.3431 3.5923 5.4165 C 0 0 0 0 0 0 2.3884 4.9821 5.6400 C 0 0 0 0 0 0 2.5028 5.8666 4.5500 C 0 0 0 0 0 0 2.5721 5.3623 3.2367 C 0 0 0 0 0 0 4.3049 3.1642 -3.0479 N 0 0 0 0 0 0 4.5022 3.7650 -4.2518 C 0 0 0 0 0 0 4.4979 5.1742 -4.3192 C 0 0 0 0 0 0 4.6974 5.8486 -5.5375 C 0 0 0 0 0 0 4.9059 5.1126 -6.7156 C 0 0 0 0 0 0 4.9136 3.7069 -6.6679 C 0 0 0 0 0 0 4.7152 3.0142 -5.4555 C 0 0 0 0 0 0 4.7324 1.6593 -5.4627 N 0 0 0 0 0 0 -0.9409 -4.6651 -6.2081 H 0 0 0 0 0 0 -1.6626 -3.4381 -5.1386 H 0 0 0 0 0 0 -2.3861 -3.7918 -6.7030 H 0 0 0 0 0 0 0.9357 -0.9069 -7.7747 H 0 0 0 0 0 0 3.1924 -0.2951 -6.9499 H 0 0 0 0 0 0 2.8330 -3.2331 -3.8127 H 0 0 0 0 0 0 0.6023 -3.8447 -4.6196 H 0 0 0 0 0 0 5.2063 -1.0789 -5.6443 H 0 0 0 0 0 0 5.0101 -2.2166 -4.3330 H 0 0 0 0 0 0 3.5917 -1.3705 -0.9718 H 0 0 0 0 0 0 5.2592 -1.9096 1.6195 H 0 0 0 0 0 0 6.2563 -0.2202 3.1686 H 0 0 0 0 0 0 7.8792 1.4561 2.2974 H 0 0 0 0 0 0 8.5153 1.4449 -0.1113 H 0 0 0 0 0 0 7.5120 -0.2509 -1.6544 H 0 0 0 0 0 0 4.4606 3.1794 -0.8833 H 0 0 0 0 0 0 4.4604 2.3289 1.9065 H 0 0 0 0 0 0 4.6878 3.9490 1.2904 H 0 0 0 0 0 0 2.1990 4.1548 0.9028 H 0 0 0 0 0 0 1.9683 2.5415 1.5283 H 0 0 0 0 0 0 2.3774 2.0192 3.9390 H 0 0 0 0 0 0 2.2541 2.9132 6.2521 H 0 0 0 0 0 0 2.3340 5.3693 6.6472 H 0 0 0 0 0 0 2.5363 6.9327 4.7218 H 0 0 0 0 0 0 2.6597 6.0484 2.4066 H 0 0 0 0 0 0 4.3363 5.7475 -3.4184 H 0 0 0 0 0 0 4.6888 6.9289 -5.5665 H 0 0 0 0 0 0 5.0591 5.6225 -7.6561 H 0 0 0 0 0 0 5.0736 3.1455 -7.5767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 9 52 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 43 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 2 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 53 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 43 1 0 0 0 M END > ZINC01858592 > 43.4917 > 9.28657e-05 > 1 $$$$ ZINC01860622 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -10.9633 4.8282 -0.7299 C 0 0 0 0 0 0 -9.6725 5.0559 -1.3758 N 0 0 0 0 0 0 -9.6458 6.2044 -2.2785 C 0 0 0 0 0 0 -8.5908 4.2636 -1.1581 C 0 0 0 0 0 0 -8.5507 3.3748 -0.0581 C 0 0 0 0 0 0 -7.4227 2.5665 0.1801 C 0 0 0 0 0 0 -6.3038 2.6291 -0.6744 C 0 0 0 0 0 0 -6.3396 3.5036 -1.7825 C 0 0 0 0 0 0 -7.4695 4.3101 -2.0199 C 0 0 0 0 0 0 -5.1239 1.8043 -0.3761 C 0 0 0 0 0 0 -4.0165 1.9359 -1.0159 N 0 0 0 0 0 0 -2.9954 1.1283 -0.6436 N 0 0 0 0 0 0 -1.7527 1.1845 -1.1478 C 0 0 0 0 0 0 -1.3752 2.0580 -1.9334 O 0 0 0 0 0 0 -0.8065 0.1435 -0.5998 C 0 0 0 0 0 0 -1.2965 -1.1681 -0.3772 C 0 0 0 0 0 0 -0.4746 -2.1712 0.1677 C 0 0 0 0 0 0 0.8588 -1.8779 0.4944 C 0 0 0 0 0 0 1.3705 -0.5907 0.2569 C 0 0 0 0 0 0 0.5604 0.4243 -0.3019 C 0 0 0 0 0 0 1.1218 1.6308 -0.5364 N 0 0 0 0 0 0 2.1707 2.2594 0.0334 C 0 0 0 0 0 0 3.3792 2.2719 -0.6942 C 0 0 0 0 0 0 4.5422 2.8434 -0.1478 C 0 0 0 0 0 0 4.5074 3.4054 1.1397 C 0 0 0 0 0 0 3.3036 3.4097 1.8686 C 0 0 0 0 0 0 2.1178 2.8618 1.3277 C 0 0 0 0 0 0 0.8612 2.9564 2.1597 C 0 0 0 0 0 0 0.8987 2.8530 3.3878 O 0 0 0 0 0 0 -0.2455 3.2782 1.4743 N 0 0 0 0 0 0 -1.4471 3.5848 2.0190 N 0 0 0 0 0 0 -2.3126 4.1137 1.2297 C 0 0 0 0 0 0 -3.6612 4.4908 1.6774 C 0 0 0 0 0 0 -4.1454 4.1464 2.9579 C 0 0 0 0 0 0 -5.4534 4.4976 3.3455 C 0 0 0 0 0 0 -6.3084 5.2056 2.4677 C 0 0 0 0 0 0 -5.8076 5.5613 1.1931 C 0 0 0 0 0 0 -4.5023 5.2060 0.8019 C 0 0 0 0 0 0 -7.5758 5.5294 2.8345 N 0 0 0 0 0 0 -8.3851 6.5014 2.1015 C 0 0 0 0 0 0 -8.2397 4.9470 3.9981 C 0 0 0 0 0 0 -11.2166 3.7671 -0.7338 H 0 0 0 0 0 0 -10.9395 5.1722 0.3049 H 0 0 0 0 0 0 -11.7742 5.3502 -1.2395 H 0 0 0 0 0 0 -9.7015 5.8748 -3.3168 H 0 0 0 0 0 0 -10.4771 6.8869 -2.0974 H 0 0 0 0 0 0 -8.7281 6.7796 -2.1481 H 0 0 0 0 0 0 -9.3712 3.3179 0.6403 H 0 0 0 0 0 0 -7.4172 1.9184 1.0440 H 0 0 0 0 0 0 -5.4966 3.5687 -2.4555 H 0 0 0 0 0 0 -7.4560 4.9615 -2.8799 H 0 0 0 0 0 0 -5.2098 1.0737 0.4302 H 0 0 0 0 0 0 -3.1960 0.4486 0.0735 H 0 0 0 0 0 0 -2.3154 -1.4229 -0.6298 H 0 0 0 0 0 0 -0.8654 -3.1648 0.3354 H 0 0 0 0 0 0 1.4963 -2.6405 0.9174 H 0 0 0 0 0 0 2.4043 -0.3916 0.5013 H 0 0 0 0 0 0 0.7504 2.0727 -1.3746 H 0 0 0 0 0 0 3.4268 1.8179 -1.6737 H 0 0 0 0 0 0 5.4632 2.8372 -0.7119 H 0 0 0 0 0 0 5.4009 3.8361 1.5689 H 0 0 0 0 0 0 3.2829 3.8520 2.8552 H 0 0 0 0 0 0 -0.1695 3.3214 0.4676 H 0 0 0 0 0 0 -2.0591 4.2995 0.1837 H 0 0 0 0 0 0 -3.5166 3.6067 3.6518 H 0 0 0 0 0 0 -5.7801 4.2185 4.3351 H 0 0 0 0 0 0 -6.4250 6.0873 0.4810 H 0 0 0 0 0 0 -4.1586 5.4752 -0.1864 H 0 0 0 0 0 0 -8.7430 6.0747 1.1642 H 0 0 0 0 0 0 -9.2537 6.8307 2.6726 H 0 0 0 0 0 0 -7.8005 7.3925 1.8690 H 0 0 0 0 0 0 -7.8635 5.3990 4.9168 H 0 0 0 0 0 0 -9.3202 5.0926 3.9699 H 0 0 0 0 0 0 -8.0649 3.8714 4.0463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 45 1 0 0 0 3 46 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 53 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 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 21 22 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 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 M END > ZINC01860622 > 55.5586 > 0.000109281 > 1 $$$$ ZINC01860637 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -9.3017 3.8643 -5.0475 C 0 0 0 0 0 0 -9.4988 3.5508 -3.6763 O 0 0 0 0 0 0 -8.4289 3.0572 -2.9635 C 0 0 0 0 0 0 -8.6536 2.7530 -1.6071 C 0 0 0 0 0 0 -7.6171 2.2488 -0.7984 C 0 0 0 0 0 0 -6.3309 2.0360 -1.3366 C 0 0 0 0 0 0 -6.1001 2.3369 -2.6976 C 0 0 0 0 0 0 -7.1375 2.8434 -3.5053 C 0 0 0 0 0 0 -5.2650 1.5186 -0.4661 C 0 0 0 0 0 0 -4.0789 1.2746 -0.8976 N 0 0 0 0 0 0 -3.1718 0.8455 0.0109 N 0 0 0 0 0 0 -1.8711 0.6377 -0.2518 C 0 0 0 0 0 0 -1.3715 0.7669 -1.3703 O 0 0 0 0 0 0 -1.0218 0.3237 0.9597 C 0 0 0 0 0 0 -1.5606 -0.5100 1.9712 C 0 0 0 0 0 0 -0.8280 -0.8099 3.1341 C 0 0 0 0 0 0 0.4636 -0.2845 3.3002 C 0 0 0 0 0 0 1.0254 0.5250 2.2980 C 0 0 0 0 0 0 0.3056 0.8270 1.1201 C 0 0 0 0 0 0 0.8894 1.6100 0.1870 N 0 0 0 0 0 0 1.9444 2.4546 0.1738 C 0 0 0 0 0 0 3.2254 1.8721 0.0646 C 0 0 0 0 0 0 4.3802 2.6718 0.0036 C 0 0 0 0 0 0 4.2642 4.0714 0.0407 C 0 0 0 0 0 0 2.9928 4.6648 0.1467 C 0 0 0 0 0 0 1.8200 3.8788 0.2278 C 0 0 0 0 0 0 0.4994 4.6038 0.3423 C 0 0 0 0 0 0 0.3272 5.7080 -0.1778 O 0 0 0 0 0 0 -0.4065 4.0035 1.1241 N 0 0 0 0 0 0 -1.7057 4.3632 1.2375 N 0 0 0 0 0 0 -2.4332 3.6412 2.0107 C 0 0 0 0 0 0 -3.8901 3.8116 2.1014 C 0 0 0 0 0 0 -4.5829 4.7181 1.2680 C 0 0 0 0 0 0 -5.9857 4.8237 1.3338 C 0 0 0 0 0 0 -6.7225 4.0219 2.2392 C 0 0 0 0 0 0 -6.0264 3.1269 3.0750 C 0 0 0 0 0 0 -4.6233 3.0209 3.0107 C 0 0 0 0 0 0 -8.0943 4.0439 2.3543 O 0 0 0 0 0 0 -8.8124 5.0110 1.6004 C 0 0 0 0 0 0 -10.2346 4.2388 -5.4686 H 0 0 0 0 0 0 -8.5475 4.6421 -5.1743 H 0 0 0 0 0 0 -9.0123 2.9824 -5.6206 H 0 0 0 0 0 0 -9.6342 2.9119 -1.1830 H 0 0 0 0 0 0 -7.8193 2.0333 0.2412 H 0 0 0 0 0 0 -5.1214 2.1854 -3.1317 H 0 0 0 0 0 0 -6.9129 3.0608 -4.5381 H 0 0 0 0 0 0 -5.5119 1.3526 0.5839 H 0 0 0 0 0 0 -3.5015 0.7577 0.9576 H 0 0 0 0 0 0 -2.5440 -0.9428 1.8588 H 0 0 0 0 0 0 -1.2522 -1.4496 3.8954 H 0 0 0 0 0 0 1.0332 -0.5130 4.1895 H 0 0 0 0 0 0 2.0264 0.9061 2.4411 H 0 0 0 0 0 0 0.3733 1.6024 -0.6956 H 0 0 0 0 0 0 3.3258 0.7972 0.0159 H 0 0 0 0 0 0 5.3526 2.2101 -0.0842 H 0 0 0 0 0 0 5.1474 4.6915 -0.0174 H 0 0 0 0 0 0 2.9135 5.7431 0.1683 H 0 0 0 0 0 0 -0.1433 3.0955 1.4849 H 0 0 0 0 0 0 -1.9757 2.8542 2.6135 H 0 0 0 0 0 0 -4.0425 5.3293 0.5579 H 0 0 0 0 0 0 -6.4709 5.5208 0.6678 H 0 0 0 0 0 0 -6.5798 2.5161 3.7735 H 0 0 0 0 0 0 -4.1166 2.3252 3.6639 H 0 0 0 0 0 0 -8.4991 6.0252 1.8521 H 0 0 0 0 0 0 -8.6930 4.8534 0.5280 H 0 0 0 0 0 0 -9.8751 4.9284 1.8278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC01860637 > 62.6266 > 9.41048e-05 > 1 $$$$ ZINC01866785 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.2536 2.0789 -5.1500 C 0 0 0 0 0 0 -3.8253 2.6042 -3.9011 O 0 0 0 0 0 0 -2.7775 1.9830 -3.2595 C 0 0 0 0 0 0 -2.3382 2.5611 -2.0525 C 0 0 0 0 0 0 -1.2920 1.9800 -1.3118 C 0 0 0 0 0 0 -0.6519 0.8148 -1.7839 C 0 0 0 0 0 0 -1.0750 0.2372 -2.9997 C 0 0 0 0 0 0 -2.1347 0.8109 -3.7292 C 0 0 0 0 0 0 0.4127 0.2427 -1.0474 N 0 0 0 0 0 0 1.5504 0.8490 -0.6508 C 0 0 0 0 0 0 2.2939 0.0121 0.0859 N 0 0 0 0 0 0 1.5996 -1.1872 0.1544 N 0 0 0 0 0 0 0.4756 -0.9978 -0.5360 C 0 0 0 0 0 0 -0.7683 -2.2311 -0.7355 S 0 0 0 0 0 0 -1.2394 -2.3591 1.0186 C 0 0 0 0 0 0 -2.0563 -1.1624 1.5030 C 0 0 0 0 0 0 -1.8616 -0.6921 2.6203 O 0 0 0 0 0 0 -2.9690 -0.6828 0.6459 N 0 0 0 0 0 0 -3.7833 0.3680 0.9014 N 0 0 0 0 0 0 -4.4710 0.8119 -0.0852 C 0 0 0 0 0 0 -5.3740 1.9296 0.0162 C 0 0 0 0 0 0 -5.9099 2.4489 -1.1071 C 0 0 0 0 0 0 -6.8416 3.5979 -1.1902 C 0 0 0 0 0 0 -7.0360 4.4212 -0.0532 C 0 0 0 0 0 0 -7.8976 5.5324 -0.0934 C 0 0 0 0 0 0 -8.5864 5.8432 -1.2762 C 0 0 0 0 0 0 -8.4153 5.0320 -2.4115 C 0 0 0 0 0 0 -7.5621 3.9043 -2.3845 C 0 0 0 0 0 0 -7.4596 3.0934 -3.6149 N 0 3 0 0 0 0 -7.3750 3.6934 -4.6819 O 0 0 0 0 0 0 -7.5134 1.8702 -3.5277 O 0 5 0 0 0 0 1.9633 2.2214 -0.9435 C 0 0 0 0 0 0 2.4727 3.0319 0.0937 C 0 0 0 0 0 0 2.8625 4.3604 -0.1667 C 0 0 0 0 0 0 2.7474 4.8855 -1.4682 C 0 0 0 0 0 0 2.2469 4.0807 -2.5097 C 0 0 0 0 0 0 1.8585 2.7518 -2.2489 C 0 0 0 0 0 0 -3.4408 2.0582 -5.8770 H 0 0 0 0 0 0 -4.6662 1.0755 -5.0372 H 0 0 0 0 0 0 -5.0384 2.7135 -5.5601 H 0 0 0 0 0 0 -2.8209 3.4549 -1.6831 H 0 0 0 0 0 0 -0.9830 2.4374 -0.3820 H 0 0 0 0 0 0 -0.5902 -0.6517 -3.3784 H 0 0 0 0 0 0 -2.4337 0.3332 -4.6499 H 0 0 0 0 0 0 -1.8335 -3.2611 1.1614 H 0 0 0 0 0 0 -0.3473 -2.4694 1.6368 H 0 0 0 0 0 0 -3.0399 -1.0992 -0.2715 H 0 0 0 0 0 0 -4.3999 0.3709 -1.0818 H 0 0 0 0 0 0 -5.5937 2.3134 1.0004 H 0 0 0 0 0 0 -5.6207 2.0084 -2.0505 H 0 0 0 0 0 0 -6.5112 4.2269 0.8693 H 0 0 0 0 0 0 -8.0234 6.1500 0.7847 H 0 0 0 0 0 0 -9.2457 6.6988 -1.3127 H 0 0 0 0 0 0 -8.9519 5.2692 -3.3190 H 0 0 0 0 0 0 2.5640 2.6294 1.0932 H 0 0 0 0 0 0 3.2516 4.9747 0.6327 H 0 0 0 0 0 0 3.0477 5.9042 -1.6680 H 0 0 0 0 0 0 2.1635 4.4820 -3.5095 H 0 0 0 0 0 0 1.4818 2.1398 -3.0553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 19 1 0 0 0 18 47 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 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 29 30 2 0 0 0 29 31 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01866785 > 34.1655 > 0.000116834 > 1 $$$$ ZINC01869937 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.2721 -7.3401 -3.6600 C 0 0 0 0 0 0 -1.1373 -5.9781 -4.0386 O 0 0 0 0 0 0 -0.9428 -5.0444 -3.0448 C 0 0 0 0 0 0 -0.7141 -3.7163 -3.4556 C 0 0 0 0 0 0 -0.5092 -2.6925 -2.5116 C 0 0 0 0 0 0 -0.5384 -2.9889 -1.1311 C 0 0 0 0 0 0 -0.7610 -4.3181 -0.7093 C 0 0 0 0 0 0 -0.9623 -5.3386 -1.6586 C 0 0 0 0 0 0 -0.3578 -1.9495 -0.1683 N 0 0 0 0 0 0 0.8976 -1.7627 0.3277 C 0 0 0 0 0 0 1.8711 -2.4585 0.0213 O 0 0 0 0 0 0 1.0698 -0.6345 1.3021 C 0 0 0 0 0 0 2.3264 -0.3390 1.8748 C 0 0 0 0 0 0 2.4525 0.7298 2.7834 C 0 0 0 0 0 0 1.3241 1.5024 3.1191 C 0 0 0 0 0 0 0.0710 1.2073 2.5478 C 0 0 0 0 0 0 -0.0612 0.1387 1.6378 C 0 0 0 0 0 0 -1.3149 -0.1380 1.0868 N 0 0 0 0 0 0 -1.4420 -1.1221 0.2470 C 0 0 0 0 0 0 -3.0400 -1.5919 -0.5159 S 0 0 0 0 0 0 -4.1651 -0.3573 0.2123 C 0 0 0 0 0 0 -5.6197 -0.4640 -0.2468 C 0 0 0 0 0 0 -6.4789 0.2005 0.3288 O 0 0 0 0 0 0 -5.8910 -1.2832 -1.2761 N 0 0 0 0 0 0 -7.1274 -1.4762 -1.7930 N 0 0 0 0 0 0 -7.2334 -2.3010 -2.7729 C 0 0 0 0 0 0 -8.5248 -2.5926 -3.4152 C 0 0 0 0 0 0 -9.7207 -1.9808 -2.9829 C 0 0 0 0 0 0 -10.9414 -2.2787 -3.6148 C 0 0 0 0 0 0 -10.9887 -3.1958 -4.6932 C 0 0 0 0 0 0 -9.7956 -3.8131 -5.1334 C 0 0 0 0 0 0 -8.5707 -3.5058 -4.4892 C 0 0 0 0 0 0 -9.9035 -4.6961 -6.1886 O 0 0 0 0 0 0 -8.7305 -5.3399 -6.6614 C 0 0 0 0 0 0 -12.1477 -3.5359 -5.3584 O 0 0 0 0 0 0 -13.3689 -2.9220 -4.9671 C 0 0 0 0 0 0 -14.5495 -3.3852 -5.8038 C 0 0 0 0 0 0 -15.8612 -3.0683 -5.3915 C 0 0 0 0 0 0 -16.9675 -3.4801 -6.1606 C 0 0 0 0 0 0 -16.7671 -4.2087 -7.3489 C 0 0 0 0 0 0 -15.4602 -4.5239 -7.7680 C 0 0 0 0 0 0 -14.3541 -4.1120 -6.9988 C 0 0 0 0 0 0 -1.3734 -7.9539 -4.5549 H 0 0 0 0 0 0 -0.3939 -7.6922 -3.1169 H 0 0 0 0 0 0 -2.1625 -7.4978 -3.0500 H 0 0 0 0 0 0 -0.6900 -3.4844 -4.5103 H 0 0 0 0 0 0 -0.3301 -1.6831 -2.8529 H 0 0 0 0 0 0 -0.7761 -4.5615 0.3434 H 0 0 0 0 0 0 -1.1289 -6.3411 -1.2961 H 0 0 0 0 0 0 3.1936 -0.9313 1.6169 H 0 0 0 0 0 0 3.4141 0.9561 3.2216 H 0 0 0 0 0 0 1.4189 2.3225 3.8159 H 0 0 0 0 0 0 -0.7900 1.8048 2.8119 H 0 0 0 0 0 0 -4.1403 -0.4508 1.2985 H 0 0 0 0 0 0 -3.8049 0.6430 -0.0291 H 0 0 0 0 0 0 -5.1389 -1.8068 -1.6996 H 0 0 0 0 0 0 -6.3490 -2.8128 -3.1566 H 0 0 0 0 0 0 -9.7107 -1.2774 -2.1615 H 0 0 0 0 0 0 -11.8293 -1.7871 -3.2493 H 0 0 0 0 0 0 -7.6496 -3.9662 -4.8101 H 0 0 0 0 0 0 -8.0017 -4.6185 -7.0330 H 0 0 0 0 0 0 -8.2720 -5.9540 -5.8853 H 0 0 0 0 0 0 -8.9927 -5.9985 -7.4894 H 0 0 0 0 0 0 -13.5798 -3.1536 -3.9219 H 0 0 0 0 0 0 -13.2915 -1.8383 -5.0672 H 0 0 0 0 0 0 -16.0215 -2.5080 -4.4819 H 0 0 0 0 0 0 -17.9698 -3.2365 -5.8393 H 0 0 0 0 0 0 -17.6149 -4.5250 -7.9393 H 0 0 0 0 0 0 -15.3037 -5.0817 -8.6798 H 0 0 0 0 0 0 -13.3546 -4.3574 -7.3295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 26 27 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC01869937 > 53.1192 > 5.18195e-05 > 1 $$$$ ZINC01878322 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.8289 -7.3358 -3.0419 C 0 0 0 0 0 0 -2.3144 -6.1113 -3.5441 O 0 0 0 0 0 0 -1.9495 -5.1396 -2.6389 C 0 0 0 0 0 0 -1.3669 -3.9689 -3.1631 C 0 0 0 0 0 0 -0.9658 -2.9189 -2.3161 C 0 0 0 0 0 0 -1.1519 -3.0275 -0.9203 C 0 0 0 0 0 0 -1.7291 -4.1997 -0.3844 C 0 0 0 0 0 0 -2.1257 -5.2481 -1.2369 C 0 0 0 0 0 0 -0.7718 -1.9538 -0.0585 N 0 0 0 0 0 0 0.4552 -2.0237 0.5303 C 0 0 0 0 0 0 1.2328 -2.9736 0.3941 O 0 0 0 0 0 0 0.8511 -0.8584 1.3891 C 0 0 0 0 0 0 2.1030 -0.8136 2.0411 C 0 0 0 0 0 0 2.4434 0.2976 2.8366 C 0 0 0 0 0 0 1.5338 1.3630 2.9801 C 0 0 0 0 0 0 0.2853 1.3179 2.3299 C 0 0 0 0 0 0 -0.0609 0.2081 1.5324 C 0 0 0 0 0 0 -1.3067 0.1832 0.9005 N 0 0 0 0 0 0 -1.6303 -0.8376 0.1636 C 0 0 0 0 0 0 -3.2462 -0.9906 -0.6866 S 0 0 0 0 0 0 -4.0587 0.5659 -0.1995 C 0 0 0 0 0 0 -5.4663 0.7587 -0.7647 C 0 0 0 0 0 0 -6.1642 1.6734 -0.3337 O 0 0 0 0 0 0 -5.8768 -0.0874 -1.7229 N 0 0 0 0 0 0 -7.0927 -0.0319 -2.3177 N 0 0 0 0 0 0 -7.3527 -0.9257 -3.2000 C 0 0 0 0 0 0 -8.6032 -0.9819 -3.9140 C 0 0 0 0 0 0 -8.8201 -1.9633 -4.8129 C 0 0 0 0 0 0 -10.0546 -2.1548 -5.6087 C 0 0 0 0 0 0 -11.2561 -1.5313 -5.1905 C 0 0 0 0 0 0 -12.4531 -1.6958 -5.9111 C 0 0 0 0 0 0 -12.4706 -2.4868 -7.0710 C 0 0 0 0 0 0 -11.2844 -3.1010 -7.5099 C 0 0 0 0 0 0 -10.0708 -2.9351 -6.8035 C 0 0 0 0 0 0 -8.8629 -3.5881 -7.3459 N 0 3 0 0 0 0 -8.9760 -4.7426 -7.7451 O 0 0 0 0 0 0 -7.8198 -2.9447 -7.4062 O 0 5 0 0 0 0 -3.7651 -7.1836 -2.5033 H 0 0 0 0 0 0 -3.0341 -8.0082 -3.8749 H 0 0 0 0 0 0 -2.1108 -7.8319 -2.3874 H 0 0 0 0 0 0 -1.2221 -3.8814 -4.2301 H 0 0 0 0 0 0 -0.5161 -2.0341 -2.7433 H 0 0 0 0 0 0 -1.8677 -4.3014 0.6825 H 0 0 0 0 0 0 -2.5618 -6.1275 -0.7890 H 0 0 0 0 0 0 2.8024 -1.6309 1.9306 H 0 0 0 0 0 0 3.4015 0.3321 3.3353 H 0 0 0 0 0 0 1.7933 2.2162 3.5900 H 0 0 0 0 0 0 -0.4071 2.1395 2.4466 H 0 0 0 0 0 0 -4.1169 0.6109 0.8885 H 0 0 0 0 0 0 -3.4442 1.4075 -0.5201 H 0 0 0 0 0 0 -5.2573 -0.8245 -2.0273 H 0 0 0 0 0 0 -6.6343 -1.7039 -3.4658 H 0 0 0 0 0 0 -9.3362 -0.2167 -3.7075 H 0 0 0 0 0 0 -8.0427 -2.6994 -4.9654 H 0 0 0 0 0 0 -11.2845 -0.9318 -4.2933 H 0 0 0 0 0 0 -13.3599 -1.2180 -5.5678 H 0 0 0 0 0 0 -13.3892 -2.6190 -7.6250 H 0 0 0 0 0 0 -11.2973 -3.7018 -8.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 19 20 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC01878322 > 53.4741 > 9.96638e-05 > 1 $$$$ ZINC01878716 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.1325 4.2180 -1.0534 C 0 0 0 0 0 0 1.4402 5.2873 -0.4613 C 0 0 0 0 0 0 0.1692 5.0764 0.1019 C 0 0 0 0 0 0 -0.4209 3.7889 0.0965 C 0 0 0 0 0 0 0.2849 2.6981 -0.4935 C 0 0 0 0 0 0 1.5549 2.9354 -1.0741 C 0 0 0 0 0 0 -0.2934 1.3037 -0.5352 C 0 0 0 0 0 0 -1.5049 1.1213 -0.6769 O 0 0 0 0 0 0 0.5888 0.3165 -0.3186 N 0 0 0 0 0 0 0.2729 -1.0005 -0.3001 N 0 0 0 0 0 0 1.2149 -1.8244 -0.0056 C 0 0 0 0 0 0 1.0088 -3.2803 0.0379 C 0 0 0 0 0 0 -0.2095 -3.8734 -0.3554 C 0 0 0 0 0 0 -0.3706 -5.2711 -0.3073 C 0 0 0 0 0 0 0.6764 -6.1121 0.1394 C 0 0 0 0 0 0 1.9020 -5.5102 0.5349 C 0 0 0 0 0 0 2.0596 -4.1099 0.4788 C 0 0 0 0 0 0 3.0737 -6.3565 1.0107 C 0 0 0 0 0 0 2.6340 -7.7591 1.4371 C 0 0 0 0 0 0 1.6781 -8.3420 0.3962 C 0 0 0 0 0 0 0.5281 -7.4639 0.1974 N 0 0 0 0 0 0 -0.7075 -8.1753 -0.1363 C 0 0 0 0 0 0 -0.8372 -8.4426 -1.6421 C 0 0 0 0 0 0 -2.1426 -9.1846 -1.9829 C 0 0 0 0 0 0 -2.2742 -9.5153 -3.4698 C 0 0 0 0 0 0 -1.3522 -9.1751 -4.2430 O 0 0 0 0 0 0 -1.7271 3.5801 0.6235 N 0 0 0 0 0 0 -2.3453 4.1931 1.6457 C 0 0 0 0 0 0 -1.8599 5.1127 2.3033 O 0 0 0 0 0 0 -3.7120 3.6443 1.9490 C 0 0 0 0 0 0 -3.8882 2.2407 2.0252 C 0 0 0 0 0 0 -5.1472 1.6863 2.3239 C 0 0 0 0 0 0 -6.2472 2.5303 2.5562 C 0 0 0 0 0 0 -6.0850 3.9263 2.4859 C 0 0 0 0 0 0 -4.8288 4.4910 2.1842 C 0 0 0 0 0 0 -4.7334 6.2161 2.0749 Cl 0 0 0 0 0 0 3.1019 4.3849 -1.5011 H 0 0 0 0 0 0 1.8751 6.2762 -0.4495 H 0 0 0 0 0 0 -0.3504 5.9233 0.5268 H 0 0 0 0 0 0 2.0952 2.1342 -1.5577 H 0 0 0 0 0 0 1.5527 0.5489 -0.1410 H 0 0 0 0 0 0 2.2136 -1.4525 0.2288 H 0 0 0 0 0 0 -1.0299 -3.2652 -0.7083 H 0 0 0 0 0 0 -1.3127 -5.6808 -0.6378 H 0 0 0 0 0 0 3.0013 -3.6751 0.7784 H 0 0 0 0 0 0 3.7824 -6.4323 0.1857 H 0 0 0 0 0 0 3.5874 -5.8593 1.8333 H 0 0 0 0 0 0 3.4983 -8.4080 1.5788 H 0 0 0 0 0 0 2.1183 -7.7052 2.3967 H 0 0 0 0 0 0 2.1885 -8.4659 -0.5603 H 0 0 0 0 0 0 1.3614 -9.3374 0.7099 H 0 0 0 0 0 0 -0.7441 -9.1249 0.3985 H 0 0 0 0 0 0 -1.5730 -7.6209 0.2263 H 0 0 0 0 0 0 -0.8005 -7.5075 -2.2019 H 0 0 0 0 0 0 0.0116 -9.0340 -1.9878 H 0 0 0 0 0 0 -2.2014 -10.1216 -1.4308 H 0 0 0 0 0 0 -3.0061 -8.5863 -1.6952 H 0 0 0 0 0 0 -2.2188 2.7821 0.2356 H 0 0 0 0 0 0 -3.0528 1.5735 1.8604 H 0 0 0 0 0 0 -5.2663 0.6129 2.3758 H 0 0 0 0 0 0 -7.2150 2.1080 2.7849 H 0 0 0 0 0 0 -6.9321 4.5739 2.6579 H 0 0 0 0 0 0 -3.3160 -10.1172 -3.8039 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 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 1 0 0 0 19 48 1 0 0 0 19 49 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 23 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 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 63 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 M CHG 1 63 -1 M END > ZINC01878716 > 16.3033 > 6.23236e-05 > 1 $$$$ ZINC01881837 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.0919 2.0343 0.5199 C 0 0 0 0 0 0 -0.9402 2.0596 1.8015 C 0 0 0 0 0 0 -2.2256 1.3599 1.6486 N 0 0 0 0 0 0 -3.2891 2.0255 1.0216 C 0 0 0 0 0 0 -3.3784 3.2832 0.4233 C 0 0 0 0 0 0 -4.6275 3.6421 -0.1295 C 0 0 0 0 0 0 -5.7370 2.7610 -0.1067 C 0 0 0 0 0 0 -5.6181 1.4804 0.4808 C 0 0 0 0 0 0 -4.3964 1.1459 1.0635 C 0 0 0 0 0 0 -3.9729 0.0122 1.7704 N 0 3 0 0 0 0 -2.6610 0.1502 2.1090 C 0 0 0 0 0 0 -1.8662 -0.8749 2.8101 C 0 0 0 0 0 0 -0.5667 -1.1458 2.5994 C 0 0 0 0 0 0 0.1690 -2.0835 3.3094 N 0 0 0 0 0 0 1.3831 -2.5908 3.0079 C 0 0 0 0 0 0 2.0262 -2.3619 1.7682 C 0 0 0 0 0 0 3.2919 -2.9230 1.5074 C 0 0 0 0 0 0 3.9261 -3.7195 2.4791 C 0 0 0 0 0 0 3.2902 -3.9569 3.7118 C 0 0 0 0 0 0 2.0244 -3.3967 3.9721 C 0 0 0 0 0 0 -4.9292 -1.0718 2.0364 C 0 0 0 0 0 0 -5.9971 -0.7357 3.1020 C 0 0 0 0 0 0 -5.4996 -0.3544 4.5141 C 0 0 0 0 0 0 -4.8863 1.3476 4.7084 S 0 0 0 0 0 0 -3.4385 1.1751 4.5413 O 0 0 0 0 0 0 -5.5262 2.0735 3.6051 O 0 0 0 0 0 0 -7.0607 3.1519 -0.6753 C 0 0 0 0 0 0 -8.0086 2.3711 -0.7747 O 0 0 0 0 0 0 -7.1030 4.4343 -1.0825 O 0 0 0 0 0 0 -8.3106 4.9557 -1.6106 C 0 0 0 0 0 0 -8.1072 6.4296 -1.9718 C 0 0 0 0 0 0 0.1257 1.0149 0.2014 H 0 0 0 0 0 0 0.8621 2.5371 0.6827 H 0 0 0 0 0 0 -0.5919 2.5402 -0.3061 H 0 0 0 0 0 0 -0.4020 1.6021 2.6322 H 0 0 0 0 0 0 -1.1437 3.0834 2.1184 H 0 0 0 0 0 0 -2.5480 3.9725 0.4105 H 0 0 0 0 0 0 -4.7341 4.6257 -0.5678 H 0 0 0 0 0 0 -6.4772 0.8290 0.5389 H 0 0 0 0 0 0 -2.4002 -1.4134 3.5795 H 0 0 0 0 0 0 -0.0072 -0.6155 1.8458 H 0 0 0 0 0 0 -0.2311 -2.4208 4.1752 H 0 0 0 0 0 0 1.5635 -1.7681 0.9962 H 0 0 0 0 0 0 3.7756 -2.7437 0.5583 H 0 0 0 0 0 0 4.8974 -4.1494 2.2788 H 0 0 0 0 0 0 3.7732 -4.5685 4.4600 H 0 0 0 0 0 0 1.5544 -3.5885 4.9257 H 0 0 0 0 0 0 -5.4075 -1.3360 1.0925 H 0 0 0 0 0 0 -4.3660 -1.9522 2.3454 H 0 0 0 0 0 0 -6.6637 0.0472 2.7402 H 0 0 0 0 0 0 -6.6363 -1.6122 3.2075 H 0 0 0 0 0 0 -6.3543 -0.3704 5.1876 H 0 0 0 0 0 0 -4.7565 -1.0186 4.9437 H 0 0 0 0 0 0 -8.6053 4.3878 -2.4944 H 0 0 0 0 0 0 -9.1102 4.8563 -0.8746 H 0 0 0 0 0 0 -7.8287 7.0132 -1.0938 H 0 0 0 0 0 0 -7.3221 6.5474 -2.7188 H 0 0 0 0 0 0 -9.0232 6.8578 -2.3792 H 0 0 0 0 0 0 -5.3251 1.7025 6.0585 O 0 5 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 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 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 39 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 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 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 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 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 2 0 0 0 24 26 2 0 0 0 24 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M CHG 2 10 1 59 -1 M END > ZINC01881837 > -64.0939 > 8.32571e-05 > 1 $$$$ ZINC01887166 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -6.3650 0.4117 3.1388 C 0 0 0 0 0 0 -6.2839 1.8200 3.1481 C 0 0 0 0 0 0 -5.0317 2.4545 3.2720 C 0 0 0 0 0 0 -3.8714 1.6622 3.3900 C 0 0 0 0 0 0 -3.9386 0.2539 3.3740 C 0 0 0 0 0 0 -5.1961 -0.3699 3.2497 C 0 0 0 0 0 0 -2.5612 2.3188 3.5184 C 0 0 0 0 0 0 -1.6734 2.1813 4.6957 C 0 0 0 0 0 0 -2.0397 1.4157 5.8275 C 0 0 0 0 0 0 -1.1670 1.3076 6.9278 C 0 0 0 0 0 0 0.0758 1.9675 6.9098 C 0 0 0 0 0 0 0.4433 2.7419 5.7929 C 0 0 0 0 0 0 -0.4282 2.8547 4.6866 C 0 0 0 0 0 0 -0.0553 3.6979 3.4977 C 0 0 0 0 0 0 1.0021 4.3295 3.4825 O 0 0 0 0 0 0 -0.9772 3.7242 2.4956 N 0 0 0 0 0 0 -2.1969 3.0638 2.5238 N 0 0 0 0 0 0 -0.7001 4.4139 1.2287 C 0 0 0 0 0 0 0.5305 3.9124 0.4815 C 0 0 0 0 0 0 1.4903 4.8229 -0.0055 C 0 0 0 0 0 0 2.6183 4.3551 -0.7063 C 0 0 0 0 0 0 2.8020 2.9748 -0.9394 C 0 0 0 0 0 0 1.8380 2.0691 -0.4483 C 0 0 0 0 0 0 0.7087 2.5319 0.2535 C 0 0 0 0 0 0 3.9886 2.4833 -1.6574 C 0 0 0 0 0 0 4.9291 1.7105 -0.9395 C 0 0 0 0 0 0 6.1103 1.2470 -1.5492 C 0 0 0 0 0 0 6.3740 1.5580 -2.8946 C 0 0 0 0 0 0 5.4460 2.3208 -3.6278 C 0 0 0 0 0 0 4.2492 2.7685 -3.0246 C 0 0 0 0 0 0 3.0839 3.7162 -4.0370 S 0 0 0 0 0 0 1.6978 3.3947 -3.6676 O 0 0 0 0 0 0 3.5297 5.1172 -4.0652 O 0 0 0 0 0 0 3.2938 3.1380 -5.6361 N 0 0 0 0 0 0 3.0521 1.8297 -6.0376 C 0 0 0 0 0 0 3.1032 0.8829 -5.2554 O 0 0 0 0 0 0 2.7303 1.6841 -7.4880 C 0 0 0 0 0 0 1.7298 0.6140 -7.8751 C 0 0 0 0 0 0 3.1937 0.4199 -8.1835 C 0 0 0 0 0 0 -7.3273 -0.0705 3.0409 H 0 0 0 0 0 0 -7.1820 2.4137 3.0571 H 0 0 0 0 0 0 -4.9647 3.5333 3.2753 H 0 0 0 0 0 0 -3.0407 -0.3429 3.4518 H 0 0 0 0 0 0 -5.2643 -1.4482 3.2350 H 0 0 0 0 0 0 -2.9923 0.9080 5.8670 H 0 0 0 0 0 0 -1.4528 0.7195 7.7880 H 0 0 0 0 0 0 0.7458 1.8861 7.7539 H 0 0 0 0 0 0 1.3951 3.2553 5.7846 H 0 0 0 0 0 0 -0.5832 5.4773 1.4434 H 0 0 0 0 0 0 -1.5526 4.3399 0.5515 H 0 0 0 0 0 0 1.3704 5.8836 0.1590 H 0 0 0 0 0 0 3.3461 5.0654 -1.0717 H 0 0 0 0 0 0 1.9605 1.0097 -0.6201 H 0 0 0 0 0 0 -0.0247 1.8251 0.6141 H 0 0 0 0 0 0 4.7449 1.4828 0.1010 H 0 0 0 0 0 0 6.8174 0.6607 -0.9796 H 0 0 0 0 0 0 7.2832 1.2106 -3.3638 H 0 0 0 0 0 0 5.6507 2.5594 -4.6596 H 0 0 0 0 0 0 3.1778 3.9048 -6.2900 H 0 0 0 0 0 0 2.7231 2.5965 -8.0811 H 0 0 0 0 0 0 1.2995 0.0018 -7.0834 H 0 0 0 0 0 0 1.0558 0.8414 -8.6982 H 0 0 0 0 0 0 3.5173 0.5133 -9.2179 H 0 0 0 0 0 0 3.7320 -0.3241 -7.5976 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 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 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 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 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 25 1 0 0 0 23 24 1 0 0 0 23 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 30 31 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 39 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC01887166 > 31.5494 > 6.37811e-05 > 1 $$$$ ZINC01891260 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 1.5997 2.5891 -0.6826 C 0 0 0 0 0 0 0.5156 1.7942 -1.0869 C 0 0 0 0 0 0 -0.7966 2.2556 -0.8882 C 0 0 0 0 0 0 -1.0361 3.5119 -0.2864 C 0 0 0 0 0 0 0.0544 4.3271 0.1290 C 0 0 0 0 0 0 1.3719 3.8410 -0.0812 C 0 0 0 0 0 0 -0.2058 5.5907 0.7371 C 0 0 0 0 0 0 0.8331 6.4507 1.1813 C 0 0 0 0 0 0 0.5462 7.6948 1.7738 C 0 0 0 0 0 0 -0.7859 8.1080 1.9350 C 0 0 0 0 0 0 -1.8296 7.2725 1.5030 C 0 0 0 0 0 0 -1.5515 6.0204 0.9090 C 0 0 0 0 0 0 -2.6233 5.2082 0.4820 C 0 0 0 0 0 0 -2.3672 3.9438 -0.1004 C 0 0 0 0 0 0 -3.4089 3.1337 -0.5019 O 0 0 0 0 0 0 -4.6891 3.5264 -0.0197 C 0 0 0 0 0 0 -4.9074 5.0516 -0.1960 C 0 0 0 0 0 0 -3.9207 5.6495 0.6505 O 0 0 0 0 0 0 -4.7273 5.5599 -1.6389 C 0 0 0 0 0 0 -4.8130 4.7081 -2.7652 C 0 0 0 0 0 0 -4.6592 5.2207 -4.0684 C 0 0 0 0 0 0 -4.4230 6.6018 -4.2748 C 0 0 0 0 0 0 -4.3451 7.4485 -3.1531 C 0 0 0 0 0 0 -4.4979 6.9363 -1.8510 C 0 0 0 0 0 0 -4.2646 7.1890 -5.5108 O 0 0 0 0 0 0 -4.3357 6.3626 -6.6652 C 0 0 0 0 0 0 -4.1398 7.2386 -7.9102 C 0 0 0 0 0 0 -2.7633 7.3739 -8.2075 O 0 0 0 0 0 0 -6.3114 5.4166 0.3005 C 0 0 0 0 0 0 -7.4518 5.0789 -0.4629 C 0 0 0 0 0 0 -8.7459 5.4007 -0.0094 C 0 0 0 0 0 0 -8.9271 6.0666 1.2273 C 0 0 0 0 0 0 -7.7905 6.3973 1.9893 C 0 0 0 0 0 0 -6.4965 6.0767 1.5361 C 0 0 0 0 0 0 -10.1517 6.4179 1.7508 O 0 0 0 0 0 0 -11.3199 6.1127 1.0003 C 0 0 0 0 0 0 -12.5477 6.6043 1.7791 C 0 0 0 0 0 0 -12.8114 7.9612 1.4778 O 0 0 0 0 0 0 2.6106 2.2394 -0.8342 H 0 0 0 0 0 0 0.6879 0.8332 -1.5494 H 0 0 0 0 0 0 -1.6226 1.6355 -1.2045 H 0 0 0 0 0 0 2.2435 4.4041 0.2056 H 0 0 0 0 0 0 1.8734 6.1913 1.0839 H 0 0 0 0 0 0 1.3524 8.3339 2.1036 H 0 0 0 0 0 0 -1.0083 9.0634 2.3876 H 0 0 0 0 0 0 -2.8503 7.6022 1.6306 H 0 0 0 0 0 0 -5.4498 2.9533 -0.5494 H 0 0 0 0 0 0 -4.7764 3.2485 1.0320 H 0 0 0 0 0 0 -4.9865 3.6498 -2.6481 H 0 0 0 0 0 0 -4.7230 4.5295 -4.8942 H 0 0 0 0 0 0 -4.1641 8.5038 -3.2949 H 0 0 0 0 0 0 -4.4350 7.6051 -1.0048 H 0 0 0 0 0 0 -3.5977 5.5589 -6.6363 H 0 0 0 0 0 0 -5.3265 5.9077 -6.7073 H 0 0 0 0 0 0 -4.6227 6.7718 -8.7694 H 0 0 0 0 0 0 -4.6039 8.2162 -7.7720 H 0 0 0 0 0 0 -2.6531 8.0582 -8.8499 H 0 0 0 0 0 0 -7.3390 4.5738 -1.4108 H 0 0 0 0 0 0 -9.5835 5.1273 -0.6322 H 0 0 0 0 0 0 -7.9152 6.9056 2.9342 H 0 0 0 0 0 0 -5.6492 6.3450 2.1498 H 0 0 0 0 0 0 -11.2907 6.5562 0.0034 H 0 0 0 0 0 0 -11.3862 5.0298 0.8846 H 0 0 0 0 0 0 -13.4239 6.0218 1.4919 H 0 0 0 0 0 0 -12.4065 6.4661 2.8520 H 0 0 0 0 0 0 -13.4551 8.2919 2.0857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 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 45 1 0 0 0 11 12 1 0 0 0 11 46 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 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 17 29 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC01891260 > 65.5452 > 9.81468e-05 > 1 $$$$ ZINC01891531 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.5737 1.9957 2.0838 C 0 0 0 0 0 0 2.3380 1.3056 3.0616 O 0 0 0 0 0 0 2.2742 -0.0723 3.0895 C 0 0 0 0 0 0 1.3498 -0.8284 2.3319 C 0 0 0 0 0 0 1.3512 -2.2374 2.3914 C 0 0 0 0 0 0 2.2643 -2.8963 3.2395 C 0 0 0 0 0 0 3.1876 -2.1603 4.0199 C 0 0 0 0 0 0 3.1827 -0.7490 3.9335 C 0 0 0 0 0 0 4.0857 -0.0193 4.6617 O 0 0 0 0 0 0 3.6580 0.2301 5.9895 C 0 0 0 0 0 0 4.1094 -2.7416 4.8665 O 0 0 0 0 0 0 4.1062 -4.1549 5.0020 C 0 0 0 0 0 0 0.4260 -3.0290 1.5799 C 0 0 0 0 0 0 -0.1951 -4.1204 2.0475 N 0 0 0 0 0 0 -0.9739 -4.6146 1.0104 N 0 0 0 0 0 0 -0.7701 -3.7983 -0.0256 C 0 0 0 0 0 0 0.0836 -2.8134 0.2940 N 0 0 0 0 0 0 0.5530 -1.7898 -0.5591 C 0 0 0 0 0 0 -0.3309 -0.7882 -1.0168 C 0 0 0 0 0 0 0.1460 0.2499 -1.8404 C 0 0 0 0 0 0 1.5053 0.2911 -2.2068 C 0 0 0 0 0 0 2.3886 -0.7074 -1.7521 C 0 0 0 0 0 0 1.9143 -1.7479 -0.9302 C 0 0 0 0 0 0 -1.4936 -3.9841 -1.6255 S 0 0 0 0 0 0 -2.6636 -5.3385 -1.2548 C 0 0 0 0 0 0 -3.5350 -5.7678 -2.4350 C 0 0 0 0 0 0 -4.4992 -6.5034 -2.2410 O 0 0 0 0 0 0 -3.1880 -5.3123 -3.6478 N 0 0 0 0 0 0 -3.8513 -5.6002 -4.7956 N 0 0 0 0 0 0 -3.4053 -5.0756 -5.8796 C 0 0 0 0 0 0 -3.9913 -5.2739 -7.1899 C 0 0 0 0 0 0 -3.3929 -4.6612 -8.2382 C 0 0 0 0 0 0 -3.8046 -4.6553 -9.6540 C 0 0 0 0 0 0 -2.8005 -4.6948 -10.6458 C 0 0 0 0 0 0 -3.1390 -4.7038 -12.0131 C 0 0 0 0 0 0 -4.4904 -4.6731 -12.4040 C 0 0 0 0 0 0 -5.5002 -4.6324 -11.4248 C 0 0 0 0 0 0 -5.1587 -4.6244 -10.0583 C 0 0 0 0 0 0 -5.3884 -6.2840 -7.3634 Cl 0 0 0 0 0 0 1.8122 3.0583 2.1266 H 0 0 0 0 0 0 1.8027 1.6468 1.0755 H 0 0 0 0 0 0 0.5041 1.8912 2.2691 H 0 0 0 0 0 0 0.6282 -0.3404 1.6971 H 0 0 0 0 0 0 2.2375 -3.9751 3.2706 H 0 0 0 0 0 0 2.7164 0.7809 6.0023 H 0 0 0 0 0 0 3.5281 -0.6973 6.5489 H 0 0 0 0 0 0 4.4055 0.8313 6.5066 H 0 0 0 0 0 0 4.8726 -4.4482 5.7194 H 0 0 0 0 0 0 3.1483 -4.5182 5.3768 H 0 0 0 0 0 0 4.3358 -4.6467 4.0560 H 0 0 0 0 0 0 -1.3744 -0.8103 -0.7358 H 0 0 0 0 0 0 -0.5308 1.0164 -2.1902 H 0 0 0 0 0 0 1.8717 1.0893 -2.8372 H 0 0 0 0 0 0 3.4322 -0.6736 -2.0313 H 0 0 0 0 0 0 2.6009 -2.5059 -0.5799 H 0 0 0 0 0 0 -2.1104 -6.2116 -0.9074 H 0 0 0 0 0 0 -3.3201 -5.0319 -0.4395 H 0 0 0 0 0 0 -2.3871 -4.7004 -3.7150 H 0 0 0 0 0 0 -2.5280 -4.4264 -5.8703 H 0 0 0 0 0 0 -2.5085 -4.0665 -8.0549 H 0 0 0 0 0 0 -1.7589 -4.7267 -10.3616 H 0 0 0 0 0 0 -2.3613 -4.7378 -12.7622 H 0 0 0 0 0 0 -4.7526 -4.6815 -13.4522 H 0 0 0 0 0 0 -6.5392 -4.6068 -11.7198 H 0 0 0 0 0 0 -5.9501 -4.5770 -9.3255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 44 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 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 12 50 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 24 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 39 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC01891531 > 41.6035 > 6.94529e-05 > 1 $$$$ ZINC01894376 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.7928 4.4801 -1.0986 C 0 0 0 0 0 0 -1.9579 4.5159 0.1905 C 0 0 0 0 0 0 -2.8123 4.2452 1.4393 C 0 0 0 0 0 0 -0.7718 3.5504 0.1078 C 0 0 0 0 0 0 0.5976 3.9839 0.0993 C 0 0 0 0 0 0 1.6182 3.0369 0.0563 C 0 0 0 0 0 0 1.2546 1.7213 0.0148 N 0 0 0 0 0 0 -0.0965 1.3498 0.0080 C 0 0 0 0 0 0 -1.0750 2.2546 0.0472 N 0 0 0 0 0 0 -0.1163 -0.0139 -0.0471 C 0 0 0 0 0 0 1.2447 -0.4034 -0.0742 C 0 0 0 0 0 0 2.0752 0.6150 -0.0420 N 0 0 0 0 0 0 1.7572 -1.7832 -0.1323 C 0 0 0 0 0 0 0.8848 -2.8798 0.0531 C 0 0 0 0 0 0 1.3674 -4.2026 -0.0057 C 0 0 0 0 0 0 2.7318 -4.4447 -0.2522 C 0 0 0 0 0 0 3.6117 -3.3623 -0.4389 C 0 0 0 0 0 0 3.1260 -2.0411 -0.3792 C 0 0 0 0 0 0 3.0623 3.3670 0.0121 C 0 0 0 0 0 0 3.6012 4.1154 -1.0596 C 0 0 0 0 0 0 4.9724 4.4372 -1.0998 C 0 0 0 0 0 0 5.8268 4.0064 -0.0693 C 0 0 0 0 0 0 5.3066 3.2604 1.0033 C 0 0 0 0 0 0 3.9338 2.9458 1.0427 C 0 0 0 0 0 0 7.1479 4.2985 -0.1141 F 0 0 0 0 0 0 0.8942 5.4327 0.1576 C 0 0 0 0 0 0 1.7682 6.0321 0.9853 C 0 0 0 0 0 0 2.0469 7.5202 0.9926 C 0 0 1 0 0 0 1.5298 7.9952 0.1574 H 0 0 0 0 0 0 1.5927 8.1722 2.3111 C 0 0 0 0 0 0 1.6116 9.7150 2.2887 C 0 0 1 0 0 0 1.0541 10.0690 1.4198 H 0 0 0 0 0 0 0.9517 10.3302 3.5468 C 0 0 0 0 0 0 0.8976 11.8622 3.5334 C 0 0 0 0 0 0 1.8373 12.4642 2.9637 O 0 0 0 0 0 0 2.9473 10.1692 2.1446 O 0 0 0 0 0 0 3.4294 7.7336 0.8424 O 0 0 0 0 0 0 -3.2176 3.4900 -1.2670 H 0 0 0 0 0 0 -3.6149 5.1943 -1.0565 H 0 0 0 0 0 0 -2.1792 4.7293 -1.9646 H 0 0 0 0 0 0 -1.6051 5.5386 0.3014 H 0 0 0 0 0 0 -3.2483 3.2461 1.4151 H 0 0 0 0 0 0 -2.2090 4.3217 2.3444 H 0 0 0 0 0 0 -3.6278 4.9633 1.5231 H 0 0 0 0 0 0 -0.9907 -0.6384 -0.0716 H 0 0 0 0 0 0 -0.1627 -2.7121 0.2488 H 0 0 0 0 0 0 0.6896 -5.0309 0.1402 H 0 0 0 0 0 0 3.1035 -5.4581 -0.2970 H 0 0 0 0 0 0 4.6602 -3.5414 -0.6278 H 0 0 0 0 0 0 3.8107 -1.2176 -0.5250 H 0 0 0 0 0 0 2.9519 4.4608 -1.8502 H 0 0 0 0 0 0 5.3705 5.0213 -1.9157 H 0 0 0 0 0 0 5.9635 2.9318 1.7943 H 0 0 0 0 0 0 3.5441 2.3683 1.8681 H 0 0 0 0 0 0 0.3714 6.0552 -0.5546 H 0 0 0 0 0 0 2.3232 5.4524 1.7086 H 0 0 0 0 0 0 0.5689 7.8545 2.5129 H 0 0 0 0 0 0 2.1893 7.8015 3.1461 H 0 0 0 0 0 0 -0.0687 9.9616 3.6507 H 0 0 0 0 0 0 1.4877 10.0264 4.4452 H 0 0 0 0 0 0 2.8750 11.1156 2.3460 H 0 0 0 0 0 0 3.5884 8.6075 1.2104 H 0 0 0 0 0 0 -0.0807 12.3972 4.0947 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 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 19 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 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 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 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 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 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 36 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC01894376 > 28_R_37_27_30_29 > 31_S_36_33_30_32 > -10.1758 > 9.81981e-05 > 1 > 28_R_37_27_30_29 > 31_S_36_33_30_32 $$$$ ZINC01894631 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 0.4640 1.8891 1.2711 C 0 0 0 0 0 0 -0.7119 1.5869 0.3316 C 0 0 0 0 0 0 -0.7705 0.2026 0.0134 O 0 0 0 0 0 0 -1.4089 -0.6632 0.8281 C 0 0 0 0 0 0 -1.9510 -0.2996 1.8753 O 0 0 0 0 0 0 -1.3314 -2.0640 0.3766 C 0 0 0 0 0 0 -1.3350 -2.5041 -1.0024 C 0 0 0 0 0 0 -1.1952 -3.8735 -1.1128 C 0 0 0 0 0 0 -1.1294 -4.6368 0.4526 S 0 0 0 0 0 0 -1.2484 -3.1066 1.2853 C 0 0 0 0 0 0 -1.2286 -2.9905 2.6407 N 0 0 0 0 0 0 -1.1454 -3.9032 3.6172 C 0 0 0 0 0 0 -1.1299 -5.1254 3.4755 O 0 0 0 0 0 0 -1.1128 -3.2406 4.9559 C 0 0 0 0 0 0 -1.2128 -3.9253 6.1920 C 0 0 0 0 0 0 -1.1529 -2.9644 7.1583 C 0 0 0 0 0 0 -1.1995 -3.0203 8.4947 N 0 0 0 0 0 0 -1.1082 -1.8738 9.1615 C 0 0 0 0 0 0 -0.9702 -0.6164 8.5224 C 0 0 0 0 0 0 -0.9286 -0.5541 7.1468 C 0 0 0 0 0 0 -1.0188 -1.7411 6.4706 N 0 0 0 0 0 0 -0.9877 -1.9363 5.1131 N 0 0 0 0 0 0 -0.7761 0.7330 6.4318 C 0 0 0 0 0 0 -1.5953 1.0737 5.3299 C 0 0 0 0 0 0 -1.4348 2.2990 4.6548 C 0 0 0 0 0 0 -0.4533 3.2124 5.0804 C 0 0 0 0 0 0 0.3648 2.8949 6.1803 C 0 0 0 0 0 0 0.2017 1.6651 6.8486 C 0 0 0 0 0 0 -1.1567 -1.9851 10.6362 C 0 0 0 0 0 0 -0.4056 -1.1091 11.4547 C 0 0 0 0 0 0 -0.4578 -1.2009 12.8599 C 0 0 0 0 0 0 -1.2675 -2.1751 13.4717 C 0 0 0 0 0 0 -2.0206 -3.0565 12.6750 C 0 0 0 0 0 0 -1.9633 -2.9594 11.2706 C 0 0 0 0 0 0 -1.0886 -4.7402 -2.2985 C 0 0 0 0 0 0 -0.9523 -4.2989 -3.4405 O 0 0 0 0 0 0 -1.1557 -6.0542 -2.0133 O 0 0 0 0 0 0 -1.0622 -7.0032 -3.0604 C 0 0 0 0 0 0 -1.1589 -8.4123 -2.4694 C 0 0 0 0 0 0 -1.4863 -1.5912 -2.1972 C 0 0 0 0 0 0 0.5281 2.9569 1.4794 H 0 0 0 0 0 0 0.3522 1.3744 2.2264 H 0 0 0 0 0 0 1.4103 1.5766 0.8293 H 0 0 0 0 0 0 -0.5838 2.1409 -0.5984 H 0 0 0 0 0 0 -1.6523 1.9284 0.7673 H 0 0 0 0 0 0 -1.2702 -2.0551 3.0340 H 0 0 0 0 0 0 -1.3153 -4.9914 6.3156 H 0 0 0 0 0 0 -0.9250 0.2976 9.1039 H 0 0 0 0 0 0 -2.3507 0.3810 4.9862 H 0 0 0 0 0 0 -2.0652 2.5311 3.8085 H 0 0 0 0 0 0 -0.3280 4.1533 4.5641 H 0 0 0 0 0 0 1.1212 3.5926 6.5096 H 0 0 0 0 0 0 0.8438 1.4296 7.6848 H 0 0 0 0 0 0 0.2312 -0.3637 11.0025 H 0 0 0 0 0 0 0.1267 -0.5259 13.4684 H 0 0 0 0 0 0 -1.3083 -2.2492 14.5490 H 0 0 0 0 0 0 -2.6420 -3.8093 13.1383 H 0 0 0 0 0 0 -2.5454 -3.6421 10.6680 H 0 0 0 0 0 0 -1.8651 -6.8402 -3.7809 H 0 0 0 0 0 0 -0.1155 -6.8801 -3.5886 H 0 0 0 0 0 0 -2.1064 -8.5541 -1.9490 H 0 0 0 0 0 0 -1.0895 -9.1676 -3.2520 H 0 0 0 0 0 0 -0.3543 -8.5931 -1.7562 H 0 0 0 0 0 0 -0.5148 -1.2729 -2.5757 H 0 0 0 0 0 0 -2.0196 -2.0707 -3.0172 H 0 0 0 0 0 0 -2.0654 -0.6982 -1.9659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 40 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 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01894631 > 2.13101 > 4.0627e-05 > 1 $$$$ ZINC01895869 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -1.9171 19.1418 10.5220 C 0 0 0 0 0 0 -1.4435 17.9325 9.9772 C 0 0 0 0 0 0 -1.9884 17.4392 8.7754 C 0 0 0 0 0 0 -3.0126 18.1507 8.1136 C 0 0 0 0 0 0 -3.4800 19.3639 8.6615 C 0 0 0 0 0 0 -2.9353 19.8580 9.8634 C 0 0 0 0 0 0 -3.6037 17.6391 6.8110 C 0 0 0 0 0 0 -3.2297 16.2998 6.5271 O 0 0 0 0 0 0 -3.7776 15.8239 5.3097 C 0 0 0 0 0 0 -3.3383 14.4385 5.0913 C 0 0 0 0 0 0 -2.9830 13.2863 4.8977 C 0 0 0 0 0 0 -2.5735 11.9135 4.6560 C 0 0 0 0 0 0 -1.6318 11.6219 3.6505 C 0 0 0 0 0 0 -1.2416 10.2889 3.4146 C 0 0 0 0 0 0 -1.7807 9.2275 4.1760 C 0 0 0 0 0 0 -2.7242 9.5355 5.1822 C 0 0 0 0 0 0 -3.1194 10.8662 5.4228 C 0 0 0 0 0 0 -1.3701 7.8327 3.9243 C 0 0 0 0 0 0 -1.1449 6.9367 4.9921 C 0 0 0 0 0 0 -0.7575 5.6040 4.7501 C 0 0 0 0 0 0 -0.5714 5.1310 3.4316 C 0 0 0 0 0 0 -0.8091 6.0225 2.3612 C 0 0 0 0 0 0 -1.2004 7.3530 2.6073 C 0 0 0 0 0 0 -0.1665 3.7050 3.2259 C 0 0 0 0 0 0 -0.1841 2.8783 4.1419 O 0 0 0 0 0 0 0.4495 3.2767 1.8864 C 0 0 0 0 0 0 -0.4240 2.2761 1.0980 C 0 0 2 0 0 0 -0.7512 1.4854 1.7751 H 0 0 0 0 0 0 0.3622 1.6330 -0.0673 C 0 0 0 0 0 0 -0.4046 0.5013 -0.7857 C 0 0 0 0 0 0 0.4334 -0.1895 -1.7709 N 0 0 0 0 0 0 0.4230 0.0783 -3.1020 C 0 0 0 0 0 0 -0.2544 0.8894 -3.7304 O 0 0 0 0 0 0 1.4136 -0.8392 -3.7192 C 0 0 0 0 0 0 1.8052 -0.9841 -5.0605 C 0 0 0 0 0 0 2.7893 -1.9639 -5.3392 C 0 0 0 0 0 0 3.3436 -2.7553 -4.2970 C 0 0 0 0 0 0 2.9251 -2.5829 -2.9548 C 0 0 0 0 0 0 1.9481 -1.6025 -2.7146 C 0 0 0 0 0 0 1.3041 -1.1780 -1.4472 C 0 0 0 0 0 0 1.5486 -1.6643 -0.3427 O 0 0 0 0 0 0 -1.6686 2.9999 0.5805 C 0 0 0 0 0 0 -1.4754 3.9580 -0.1980 O 0 0 0 0 0 0 -1.4988 19.5189 11.4439 H 0 0 0 0 0 0 -0.6621 17.3806 10.4792 H 0 0 0 0 0 0 -1.6193 16.5108 8.3628 H 0 0 0 0 0 0 -4.2599 19.9174 8.1594 H 0 0 0 0 0 0 -3.2986 20.7861 10.2798 H 0 0 0 0 0 0 -3.2740 18.2951 6.0039 H 0 0 0 0 0 0 -4.6911 17.7114 6.8688 H 0 0 0 0 0 0 -3.4429 16.4283 4.4655 H 0 0 0 0 0 0 -4.8680 15.8394 5.3373 H 0 0 0 0 0 0 -1.2055 12.4162 3.0553 H 0 0 0 0 0 0 -0.5151 10.0797 2.6430 H 0 0 0 0 0 0 -3.1617 8.7404 5.7681 H 0 0 0 0 0 0 -3.8460 11.0766 6.1941 H 0 0 0 0 0 0 -1.2672 7.2687 6.0119 H 0 0 0 0 0 0 -0.6003 4.9375 5.5864 H 0 0 0 0 0 0 -0.7257 5.6981 1.3345 H 0 0 0 0 0 0 -1.3936 7.9977 1.7628 H 0 0 0 0 0 0 1.4055 2.8104 2.1159 H 0 0 0 0 0 0 0.6811 4.1425 1.2691 H 0 0 0 0 0 0 1.2978 1.2392 0.3288 H 0 0 0 0 0 0 0.6341 2.4052 -0.7894 H 0 0 0 0 0 0 -0.7699 -0.2194 -0.0521 H 0 0 0 0 0 0 -1.2963 0.9045 -1.2713 H 0 0 0 0 0 0 1.3690 -0.3698 -5.8360 H 0 0 0 0 0 0 3.1218 -2.1100 -6.3568 H 0 0 0 0 0 0 4.0935 -3.4972 -4.5304 H 0 0 0 0 0 0 3.3326 -3.1727 -2.1457 H 0 0 0 0 0 0 -2.7749 2.5901 0.9830 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 9 52 1 0 0 0 10 11 3 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 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 55 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 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 42 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 31 40 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 42 43 2 0 0 0 42 71 1 0 0 0 M CHG 1 71 -1 M END > ZINC01895869 > 27_S_42_26_29_28 > 30.2418 > 8.11018e-05 > 1 > 27_S_42_26_29_28 $$$$ ZINC01901944 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.6050 1.6451 -3.4338 C 0 0 0 0 0 0 5.4486 0.4797 -2.6386 O 0 0 0 0 0 0 6.5702 -0.0773 -2.0600 C 0 0 0 0 0 0 7.8776 0.4421 -2.2247 C 0 0 0 0 0 0 8.9771 -0.1792 -1.6056 C 0 0 0 0 0 0 8.7927 -1.3304 -0.8105 C 0 0 0 0 0 0 7.4913 -1.8485 -0.6454 C 0 0 0 0 0 0 6.3762 -1.2300 -1.2651 C 0 0 0 0 0 0 5.0804 -1.6873 -1.1420 O 0 0 0 0 0 0 4.8311 -2.8567 -0.3734 C 0 0 0 0 0 0 3.3610 -3.2391 -0.3541 C 0 0 0 0 0 0 2.9032 -4.1999 0.5724 C 0 0 0 0 0 0 1.5452 -4.5748 0.5957 C 0 0 0 0 0 0 0.6383 -3.9928 -0.3108 C 0 0 0 0 0 0 1.0903 -3.0371 -1.2411 C 0 0 0 0 0 0 2.4481 -2.6625 -1.2643 C 0 0 0 0 0 0 9.9244 -2.0015 -0.1513 C 0 0 0 0 0 0 11.1313 -1.5753 -0.2636 N 0 0 0 0 0 0 12.0972 -2.2695 0.3840 N 0 0 0 0 0 0 13.4028 -1.9602 0.3600 C 0 0 0 0 0 0 13.8583 -1.0007 -0.2591 O 0 0 0 0 0 0 14.3472 -2.8593 1.1579 C 0 0 0 0 0 0 13.5905 -4.4027 1.7795 S 0 0 0 0 0 0 15.0041 -5.1065 2.5696 C 0 0 0 0 0 0 16.1825 -4.4986 2.7219 N 0 0 0 0 0 0 16.9865 -5.3902 3.4186 N 0 0 0 0 0 0 16.2491 -6.4882 3.6370 C 0 0 0 0 0 0 15.0149 -6.3307 3.1194 N 0 0 0 0 0 0 13.9356 -7.2397 3.1812 C 0 0 0 0 0 0 13.3533 -7.5601 4.4265 C 0 0 0 0 0 0 12.2868 -8.4777 4.4903 C 0 0 0 0 0 0 11.7995 -9.0762 3.3120 C 0 0 0 0 0 0 12.3789 -8.7579 2.0682 C 0 0 0 0 0 0 13.4464 -7.8417 2.0015 C 0 0 0 0 0 0 16.7609 -7.6552 4.3576 C 0 0 0 0 0 0 16.5023 -8.9688 3.9050 C 0 0 0 0 0 0 16.9944 -10.0785 4.6201 C 0 0 0 0 0 0 17.7528 -9.8827 5.7901 C 0 0 0 0 0 0 18.0219 -8.5769 6.2429 C 0 0 0 0 0 0 17.5283 -7.4680 5.5279 C 0 0 0 0 0 0 6.0149 2.4724 -2.8530 H 0 0 0 0 0 0 6.2437 1.4559 -4.2976 H 0 0 0 0 0 0 4.6300 1.9573 -3.8078 H 0 0 0 0 0 0 8.0673 1.3192 -2.8233 H 0 0 0 0 0 0 9.9655 0.2366 -1.7468 H 0 0 0 0 0 0 7.3649 -2.7283 -0.0345 H 0 0 0 0 0 0 5.1563 -2.6973 0.6559 H 0 0 0 0 0 0 5.3909 -3.6992 -0.7820 H 0 0 0 0 0 0 3.5937 -4.6514 1.2696 H 0 0 0 0 0 0 1.1989 -5.3089 1.3087 H 0 0 0 0 0 0 -0.4035 -4.2791 -0.2936 H 0 0 0 0 0 0 0.3968 -2.5897 -1.9383 H 0 0 0 0 0 0 2.7857 -1.9288 -1.9829 H 0 0 0 0 0 0 9.7104 -2.8885 0.4476 H 0 0 0 0 0 0 11.8071 -3.0818 0.9096 H 0 0 0 0 0 0 15.1982 -3.1082 0.5229 H 0 0 0 0 0 0 14.7341 -2.2818 1.9980 H 0 0 0 0 0 0 13.7246 -7.1084 5.3355 H 0 0 0 0 0 0 11.8437 -8.7240 5.4447 H 0 0 0 0 0 0 10.9813 -9.7807 3.3626 H 0 0 0 0 0 0 12.0049 -9.2177 1.1646 H 0 0 0 0 0 0 13.8871 -7.6034 1.0438 H 0 0 0 0 0 0 15.9298 -9.1321 3.0039 H 0 0 0 0 0 0 16.7929 -11.0802 4.2687 H 0 0 0 0 0 0 18.1331 -10.7336 6.3373 H 0 0 0 0 0 0 18.6095 -8.4244 7.1369 H 0 0 0 0 0 0 17.7403 -6.4665 5.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC01901944 > 42.9411 > 0.000101344 > 1 $$$$ ZINC01903233 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -6.1775 5.2825 -1.4072 C 0 0 0 0 0 0 -7.2286 4.4308 -1.0338 C 0 0 0 0 0 0 -6.9408 3.1789 -0.4566 C 0 0 0 0 0 0 -8.0012 2.3308 -0.0822 C 0 0 0 0 0 0 -7.7009 1.0869 0.4950 C 0 0 0 0 0 0 -6.3526 0.7432 0.6740 C 0 0 0 0 0 0 -5.3368 1.5485 0.3186 N 0 0 0 0 0 0 -5.5981 2.7539 -0.2427 C 0 0 0 0 0 0 -4.5387 3.6251 -0.6296 C 0 0 0 0 0 0 -4.8457 4.8822 -1.2038 C 0 0 0 0 0 0 -3.1270 3.2265 -0.4084 C 0 0 0 0 0 0 -2.0376 4.0119 -0.5018 C 0 0 0 0 0 0 -0.6985 3.5053 -0.2802 C 0 0 0 0 0 0 0.3967 4.2855 -0.3495 C 0 0 0 0 0 0 1.7254 3.7204 -0.1319 C 0 0 0 0 0 0 1.9410 2.5070 -0.1370 O 0 0 0 0 0 0 2.7357 4.6183 0.0452 N 0 0 0 0 0 0 2.6007 6.0871 0.1075 C 0 0 0 0 0 0 2.6600 6.7457 -1.2891 C 0 0 0 0 0 0 3.9820 6.5025 -2.0453 C 0 0 0 0 0 0 4.2405 5.0643 -2.2214 N 0 0 0 0 0 0 4.9953 4.4642 -1.1036 C 0 0 0 0 0 0 4.1369 4.1639 0.1525 C 0 0 0 0 0 0 3.7529 4.3999 -3.3044 C 0 0 0 0 0 0 3.2765 5.0019 -4.2680 O 0 0 0 0 0 0 3.7582 2.9455 -3.2015 C 0 0 0 0 0 0 3.6592 2.1785 -4.3026 C 0 0 0 0 0 0 3.6322 0.7316 -4.2443 C 0 0 0 0 0 0 3.5665 -0.0332 -5.3502 C 0 0 0 0 0 0 3.5109 -1.5142 -5.4078 C 0 0 0 0 0 0 3.2679 -2.2659 -4.2331 C 0 0 0 0 0 0 3.2276 -3.6705 -4.2649 C 0 0 0 0 0 0 3.4356 -4.3489 -5.4757 C 0 0 0 0 0 0 3.6837 -3.6162 -6.6524 C 0 0 0 0 0 0 3.7276 -2.1923 -6.6420 C 0 0 0 0 0 0 3.9725 -1.5009 -7.7816 N 0 0 0 0 0 0 4.1727 -2.1628 -8.9341 C 0 0 0 0 0 0 4.1435 -3.5622 -9.0285 C 0 0 0 0 0 0 3.8939 -4.3043 -7.8633 C 0 0 0 0 0 0 -6.3898 6.2447 -1.8536 H 0 0 0 0 0 0 -8.2511 4.7412 -1.1921 H 0 0 0 0 0 0 -9.0287 2.6269 -0.2336 H 0 0 0 0 0 0 -8.4840 0.4060 0.7964 H 0 0 0 0 0 0 -6.0807 -0.2050 1.1151 H 0 0 0 0 0 0 -4.0625 5.5563 -1.5125 H 0 0 0 0 0 0 -2.9688 2.1865 -0.1568 H 0 0 0 0 0 0 -2.1453 5.0567 -0.7469 H 0 0 0 0 0 0 -0.5808 2.4534 -0.0520 H 0 0 0 0 0 0 0.2595 5.3273 -0.5858 H 0 0 0 0 0 0 1.6922 6.3780 0.6358 H 0 0 0 0 0 0 3.4011 6.5036 0.7203 H 0 0 0 0 0 0 1.8296 6.3986 -1.9054 H 0 0 0 0 0 0 2.5129 7.8208 -1.1797 H 0 0 0 0 0 0 3.9537 7.0160 -3.0085 H 0 0 0 0 0 0 4.8020 6.9766 -1.5056 H 0 0 0 0 0 0 5.5373 3.5702 -1.4150 H 0 0 0 0 0 0 5.7974 5.1460 -0.8191 H 0 0 0 0 0 0 4.5949 4.6316 1.0247 H 0 0 0 0 0 0 4.2054 3.0972 0.3732 H 0 0 0 0 0 0 3.8134 2.4624 -2.2377 H 0 0 0 0 0 0 3.5915 2.6573 -5.2713 H 0 0 0 0 0 0 3.6666 0.2701 -3.2696 H 0 0 0 0 0 0 3.5374 0.4740 -6.3051 H 0 0 0 0 0 0 3.0920 -1.7755 -3.2884 H 0 0 0 0 0 0 3.0334 -4.2247 -3.3564 H 0 0 0 0 0 0 3.4033 -5.4284 -5.4964 H 0 0 0 0 0 0 4.3620 -1.5564 -9.8081 H 0 0 0 0 0 0 4.3101 -4.0504 -9.9781 H 0 0 0 0 0 0 3.8654 -5.3832 -7.9004 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 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 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 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 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 20 55 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC01903233 > 18.4332 > 9.07959e-05 > 1 $$$$ ZINC01903785 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.8446 2.0858 0.5543 C 0 0 0 0 0 0 -5.9377 3.4978 0.4419 O 0 0 0 0 0 0 -4.7821 4.2261 0.2528 C 0 0 0 0 0 0 -3.4872 3.6539 0.2481 C 0 0 0 0 0 0 -2.3391 4.4530 0.0492 C 0 0 0 0 0 0 -2.4866 5.8494 -0.1497 C 0 0 0 0 0 0 -3.7789 6.4140 -0.1567 C 0 0 0 0 0 0 -4.9291 5.6156 0.0475 C 0 0 0 0 0 0 -6.2145 6.1145 0.0617 O 0 0 0 0 0 0 -6.4207 7.4934 -0.2191 C 0 0 0 0 0 0 -7.8906 7.8768 -0.2099 C 0 0 0 0 0 0 -8.9001 6.8893 -0.2276 C 0 0 0 0 0 0 -10.2584 7.2629 -0.2303 C 0 0 0 0 0 0 -10.6150 8.6251 -0.2193 C 0 0 0 0 0 0 -9.6125 9.6139 -0.2071 C 0 0 0 0 0 0 -8.2541 9.2401 -0.2043 C 0 0 0 0 0 0 -1.3281 6.7440 -0.3171 N 0 3 0 0 0 0 -0.4471 6.7079 0.5360 O 0 0 0 0 0 0 -1.3586 7.5365 -1.2520 O 0 5 0 0 0 0 -0.9919 3.7990 -0.0211 C 0 0 0 0 0 0 -0.2484 4.0258 -0.9713 O 0 0 0 0 0 0 -0.7175 2.9841 1.0120 N 0 0 0 0 0 0 0.4441 2.2048 1.2653 C 0 0 0 0 0 0 1.6859 2.4038 0.6161 C 0 0 0 0 0 0 2.7956 1.5970 0.9334 C 0 0 0 0 0 0 2.6890 0.5784 1.9113 C 0 0 0 0 0 0 1.4546 0.3929 2.5619 C 0 0 0 0 0 0 0.3436 1.1978 2.2474 C 0 0 0 0 0 0 3.7197 -0.2557 2.2836 O 0 0 0 0 0 0 4.9765 -0.1091 1.6333 C 0 0 0 0 0 0 6.0093 -1.0947 2.1505 C 0 0 0 0 0 0 5.9356 -1.5842 3.4724 C 0 0 0 0 0 0 6.9084 -2.4834 3.9518 C 0 0 0 0 0 0 7.9632 -2.8929 3.1134 C 0 0 0 0 0 0 8.0461 -2.4009 1.7965 C 0 0 0 0 0 0 7.0730 -1.5016 1.3175 C 0 0 0 0 0 0 -5.2716 1.7926 1.4348 H 0 0 0 0 0 0 -6.8459 1.6684 0.6602 H 0 0 0 0 0 0 -5.3963 1.6428 -0.3361 H 0 0 0 0 0 0 -3.3565 2.5896 0.3700 H 0 0 0 0 0 0 -3.8541 7.4794 -0.3114 H 0 0 0 0 0 0 -5.9057 8.1023 0.5255 H 0 0 0 0 0 0 -6.0147 7.7407 -1.2013 H 0 0 0 0 0 0 -8.6366 5.8410 -0.2383 H 0 0 0 0 0 0 -11.0259 6.5026 -0.2416 H 0 0 0 0 0 0 -11.6571 8.9110 -0.2217 H 0 0 0 0 0 0 -9.8854 10.6593 -0.2010 H 0 0 0 0 0 0 -7.4901 10.0039 -0.1975 H 0 0 0 0 0 0 -1.4541 2.9040 1.6933 H 0 0 0 0 0 0 1.8208 3.1766 -0.1257 H 0 0 0 0 0 0 3.7201 1.7865 0.4104 H 0 0 0 0 0 0 1.3629 -0.3787 3.3122 H 0 0 0 0 0 0 -0.5865 1.0253 2.7685 H 0 0 0 0 0 0 4.8547 -0.2602 0.5594 H 0 0 0 0 0 0 5.3666 0.8974 1.7922 H 0 0 0 0 0 0 5.1302 -1.2707 4.1210 H 0 0 0 0 0 0 6.8448 -2.8577 4.9633 H 0 0 0 0 0 0 8.7094 -3.5826 3.4812 H 0 0 0 0 0 0 8.8569 -2.7124 1.1539 H 0 0 0 0 0 0 7.1449 -1.1256 0.3072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 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 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 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 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 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01903785 > 20.0696 > 7.43044e-05 > 1 $$$$ ZINC01906174 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -8.0256 7.4035 2.4749 C 0 0 0 0 0 0 -6.8473 8.1275 2.7965 O 0 0 0 0 0 0 -5.6311 7.5240 2.5631 C 0 0 0 0 0 0 -4.4783 8.2751 2.8605 C 0 0 0 0 0 0 -3.1926 7.7419 2.6518 C 0 0 0 0 0 0 -3.0323 6.4330 2.1396 C 0 0 0 0 0 0 -4.1905 5.6755 1.8434 C 0 0 0 0 0 0 -5.4750 6.2134 2.0503 C 0 0 0 0 0 0 -1.7266 5.8813 1.9282 N 0 0 0 0 0 0 -1.3554 5.2137 0.8133 C 0 0 0 0 0 0 -2.0322 5.0467 -0.2017 O 0 0 0 0 0 0 0.0036 4.7625 1.0415 C 0 0 0 0 0 0 0.3834 5.2362 2.2259 C 0 0 0 0 0 0 -0.7209 5.9423 2.8268 C 0 0 0 0 0 0 -0.7492 6.4716 3.9400 O 0 0 0 0 0 0 1.9309 4.9976 2.9581 Cl 0 0 0 0 0 0 0.7673 4.0029 0.1537 N 0 0 0 0 0 0 0.5146 2.7468 -0.2748 C 0 0 0 0 0 0 1.5699 2.0364 -0.8855 C 0 0 0 0 0 0 1.3985 0.6972 -1.2863 C 0 0 0 0 0 0 0.1657 0.0518 -1.0775 C 0 0 0 0 0 0 -0.9022 0.7544 -0.4816 C 0 0 0 0 0 0 -0.7298 2.0989 -0.0994 C 0 0 0 0 0 0 -2.2270 0.0852 -0.2700 C 0 0 0 0 0 0 -3.2034 0.4579 -0.9185 O 0 0 0 0 0 0 -2.2585 -0.9564 0.5976 N 0 0 0 0 0 0 -3.2684 -2.0208 0.4728 C 0 0 0 0 0 0 -3.3971 -2.6118 -0.9251 C 0 0 0 0 0 0 -4.5842 -2.4438 -1.6689 C 0 0 0 0 0 0 -4.6909 -2.9890 -2.9630 C 0 0 0 0 0 0 -3.6133 -3.7060 -3.5177 C 0 0 0 0 0 0 -2.4270 -3.8763 -2.7785 C 0 0 0 0 0 0 -2.3187 -3.3299 -1.4849 C 0 0 0 0 0 0 -1.4058 -1.0374 1.8008 C 0 0 0 0 0 0 -1.2507 0.2537 2.6027 C 0 0 0 0 0 0 0.0256 0.6654 3.0427 C 0 0 0 0 0 0 0.1687 1.8428 3.8026 C 0 0 0 0 0 0 -0.9627 2.6140 4.1302 C 0 0 0 0 0 0 -2.2375 2.2136 3.6883 C 0 0 0 0 0 0 -2.3823 1.0336 2.9332 C 0 0 0 0 0 0 -8.8976 8.0166 2.7018 H 0 0 0 0 0 0 -8.0640 7.1558 1.4132 H 0 0 0 0 0 0 -8.1040 6.4885 3.0635 H 0 0 0 0 0 0 -4.5840 9.2754 3.2538 H 0 0 0 0 0 0 -2.3334 8.3513 2.8931 H 0 0 0 0 0 0 -4.1069 4.6735 1.4466 H 0 0 0 0 0 0 -6.3258 5.5976 1.8037 H 0 0 0 0 0 0 1.7497 4.2316 0.1453 H 0 0 0 0 0 0 2.5288 2.5076 -1.0437 H 0 0 0 0 0 0 2.2145 0.1653 -1.7537 H 0 0 0 0 0 0 0.0315 -0.9740 -1.3920 H 0 0 0 0 0 0 -1.5709 2.5937 0.3586 H 0 0 0 0 0 0 -3.0646 -2.8520 1.1479 H 0 0 0 0 0 0 -4.2306 -1.6110 0.7839 H 0 0 0 0 0 0 -5.4111 -1.8820 -1.2584 H 0 0 0 0 0 0 -5.5985 -2.8505 -3.5325 H 0 0 0 0 0 0 -3.6962 -4.1213 -4.5116 H 0 0 0 0 0 0 -1.6003 -4.4250 -3.2056 H 0 0 0 0 0 0 -1.4053 -3.4646 -0.9243 H 0 0 0 0 0 0 -1.7774 -1.7861 2.5005 H 0 0 0 0 0 0 -0.4220 -1.3893 1.4876 H 0 0 0 0 0 0 0.9022 0.0815 2.8012 H 0 0 0 0 0 0 1.1475 2.1511 4.1414 H 0 0 0 0 0 0 -0.8536 3.5096 4.7263 H 0 0 0 0 0 0 -3.1066 2.8053 3.9403 H 0 0 0 0 0 0 -3.3683 0.7301 2.6104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 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 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 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 26 34 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 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 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01906174 > 60.9948 > 6.58895e-05 > 1 $$$$ ZINC01906622 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -6.2151 0.4840 -2.7475 C 0 0 0 0 0 0 -5.4719 0.4224 -1.6323 C 0 0 0 0 0 0 -5.8315 1.1004 -0.3260 C 0 0 0 0 0 0 -5.9549 0.1509 0.7709 N 0 0 0 0 0 0 -6.9944 -0.6483 1.0966 C 0 0 0 0 0 0 -6.7733 -1.4056 2.1730 N 0 0 0 0 0 0 -5.5011 -1.0893 2.5869 N 0 0 0 0 0 0 -5.0580 -0.1696 1.7268 C 0 0 0 0 0 0 -3.4566 0.5696 1.8010 S 0 0 0 0 0 0 -2.7196 -0.4622 3.1186 C 0 0 0 0 0 0 -1.2637 -0.1337 3.4505 C 0 0 0 0 0 0 -0.6431 -0.8894 4.1929 O 0 0 0 0 0 0 -0.7685 0.9878 2.9011 N 0 0 0 0 0 0 0.5217 1.5571 3.0042 C 0 0 0 0 0 0 1.5426 1.0168 3.6724 N 0 0 0 0 0 0 2.6983 1.7963 3.5938 C 0 0 0 0 0 0 2.5418 2.9481 2.8588 C 0 0 0 0 0 0 0.9197 3.0812 2.2272 S 0 0 0 0 0 0 3.5625 4.0062 2.5802 C 0 0 0 0 0 0 4.9662 3.4458 2.3832 C 0 0 0 0 0 0 5.9028 3.6061 3.4277 C 0 0 0 0 0 0 7.2129 3.1115 3.2994 C 0 0 0 0 0 0 7.6010 2.4495 2.1219 C 0 0 0 0 0 0 6.6789 2.2766 1.0706 C 0 0 0 0 0 0 5.3525 2.7713 1.1928 C 0 0 0 0 0 0 4.4507 2.5706 0.1197 C 0 0 0 0 0 0 4.8602 1.8984 -1.0479 C 0 0 0 0 0 0 6.1767 1.4169 -1.1603 C 0 0 0 0 0 0 7.0840 1.6055 -0.1019 C 0 0 0 0 0 0 -8.2782 -0.6883 0.3213 C 0 0 0 0 0 0 -9.1364 0.5570 0.4892 C 0 0 0 0 0 0 -9.4511 1.0373 1.7793 C 0 0 0 0 0 0 -10.2419 2.1923 1.9323 C 0 0 0 0 0 0 -10.7265 2.8702 0.7974 C 0 0 0 0 0 0 -10.4226 2.3908 -0.4912 C 0 0 0 0 0 0 -9.6317 1.2357 -0.6455 C 0 0 0 0 0 0 -7.1411 1.0398 -2.7791 H 0 0 0 0 0 0 -5.9044 -0.0219 -3.6506 H 0 0 0 0 0 0 -4.5484 -0.1405 -1.6419 H 0 0 0 0 0 0 -6.7640 1.6559 -0.4234 H 0 0 0 0 0 0 -5.0673 1.8395 -0.0864 H 0 0 0 0 0 0 -2.7736 -1.5111 2.8240 H 0 0 0 0 0 0 -3.3065 -0.3577 4.0318 H 0 0 0 0 0 0 -1.4250 1.4871 2.3210 H 0 0 0 0 0 0 3.5942 1.4541 4.0924 H 0 0 0 0 0 0 3.2822 4.5883 1.7020 H 0 0 0 0 0 0 3.5683 4.7187 3.4056 H 0 0 0 0 0 0 5.6194 4.1110 4.3400 H 0 0 0 0 0 0 7.9211 3.2394 4.1052 H 0 0 0 0 0 0 8.6091 2.0721 2.0311 H 0 0 0 0 0 0 3.4310 2.9182 0.1740 H 0 0 0 0 0 0 4.1605 1.7495 -1.8573 H 0 0 0 0 0 0 6.4901 0.8999 -2.0556 H 0 0 0 0 0 0 8.0925 1.2295 -0.1936 H 0 0 0 0 0 0 -8.0468 -0.8547 -0.7306 H 0 0 0 0 0 0 -8.8587 -1.5522 0.6472 H 0 0 0 0 0 0 -9.0853 0.5222 2.6574 H 0 0 0 0 0 0 -10.4782 2.5566 2.9218 H 0 0 0 0 0 0 -11.3349 3.7553 0.9160 H 0 0 0 0 0 0 -10.7998 2.9086 -1.3613 H 0 0 0 0 0 0 -9.4092 0.8756 -1.6396 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 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 45 1 0 0 0 17 18 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 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 29 1 0 0 0 24 25 1 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 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01906622 > -1.03664 > 0.000103912 > 1 $$$$ ZINC01910055 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.9142 1.3355 -0.5983 C 0 0 0 0 0 0 -0.4277 0.1822 -1.2431 C 0 0 0 0 0 0 0.3825 0.3055 -2.3880 C 0 0 0 0 0 0 0.6996 1.5859 -2.8795 C 0 0 0 0 0 0 0.2192 2.7698 -2.2442 C 0 0 0 0 0 0 -0.5908 2.6123 -1.0985 C 0 0 0 0 0 0 0.6043 3.9701 -2.8293 N 0 0 0 0 0 0 1.3689 3.7195 -3.8954 C 0 0 0 0 0 0 1.6810 2.0241 -4.2749 S 0 0 0 0 0 0 1.9105 4.7114 -4.6805 N 0 0 0 0 0 0 1.7821 6.1462 -4.7880 C 0 0 1 0 0 0 0.7280 6.3725 -4.9444 H 0 0 0 0 0 0 2.2984 6.8975 -3.5348 C 0 0 0 0 0 0 2.0711 8.4030 -3.5636 C 0 0 0 0 0 0 3.1688 9.2874 -3.5331 C 0 0 0 0 0 0 2.9744 10.6653 -3.7464 C 0 0 0 0 0 0 1.6792 11.1646 -4.0165 C 0 0 0 0 0 0 0.5737 10.2959 -3.9326 C 0 0 0 0 0 0 0.7672 8.9193 -3.7099 C 0 0 0 0 0 0 1.4540 12.4552 -4.4302 O 0 0 0 0 0 0 2.3031 12.9598 -5.4637 C 0 0 0 0 0 0 2.0647 12.3063 -6.8470 C 0 0 0 0 0 0 2.6968 10.9062 -7.0105 C 0 0 0 0 0 0 2.5887 10.3124 -8.4137 C 0 0 0 0 0 0 2.4322 10.9827 -9.4382 O 0 0 0 0 0 0 2.6914 8.8900 -8.4472 N 0 0 0 0 0 0 2.6428 8.0800 -9.5207 C 0 0 0 0 0 0 2.4438 7.6890 -11.9725 C 0 0 0 0 0 0 3.1882 6.3779 -11.6986 C 0 0 0 0 0 0 2.6849 5.7493 -10.3975 C 0 0 0 0 0 0 2.7301 6.7488 -9.3287 N 0 0 0 0 0 0 2.5318 6.4558 -6.0935 C 0 0 0 0 0 0 2.6360 5.5427 -6.9479 O 0 0 0 0 0 0 -1.5356 1.2427 0.2814 H 0 0 0 0 0 0 -0.6766 -0.7974 -0.8569 H 0 0 0 0 0 0 0.7631 -0.5710 -2.8913 H 0 0 0 0 0 0 -0.9600 3.4996 -0.6078 H 0 0 0 0 0 0 2.3361 4.4591 -5.5822 H 0 0 0 0 0 0 1.8040 6.5092 -2.6447 H 0 0 0 0 0 0 3.3614 6.6920 -3.4050 H 0 0 0 0 0 0 4.1702 8.9011 -3.4146 H 0 0 0 0 0 0 3.8353 11.3145 -3.7656 H 0 0 0 0 0 0 -0.4209 10.6748 -4.1126 H 0 0 0 0 0 0 -0.0803 8.2497 -3.7172 H 0 0 0 0 0 0 2.0670 14.0209 -5.5473 H 0 0 0 0 0 0 3.3565 12.9258 -5.1867 H 0 0 0 0 0 0 0.9941 12.2607 -7.0497 H 0 0 0 0 0 0 2.4865 12.9657 -7.6066 H 0 0 0 0 0 0 3.7506 10.9320 -6.7332 H 0 0 0 0 0 0 2.2151 10.1982 -6.3391 H 0 0 0 0 0 0 2.8225 8.3638 -7.5453 H 0 0 0 0 0 0 2.8687 8.2082 -12.8321 H 0 0 0 0 0 0 1.3959 7.4863 -12.1966 H 0 0 0 0 0 0 4.2635 6.5537 -11.6418 H 0 0 0 0 0 0 3.0317 5.6839 -12.5252 H 0 0 0 0 0 0 3.2863 4.8850 -10.1131 H 0 0 0 0 0 0 1.6555 5.4072 -10.5073 H 0 0 0 0 0 0 2.7613 6.3589 -8.3584 H 0 0 0 0 0 0 2.5102 8.5474 -10.7823 N 0 3 0 0 0 0 2.4193 9.5556 -10.8906 H 0 0 0 0 0 0 2.9736 7.5967 -6.3230 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 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 37 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 38 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 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 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 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 59 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 59 60 1 0 0 0 M CHG 2 59 1 61 -1 M END > ZINC01910055 > 11_S_10_32_13_12 > -135.516 > 0.00011846 > 1 > 11_S_10_32_13_12 $$$$ ZINC01910061 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 11.3418 1.6349 10.8529 C 0 0 0 0 0 0 10.3045 0.8631 11.4112 C 0 0 0 0 0 0 9.2492 0.4050 10.5987 C 0 0 0 0 0 0 9.2277 0.7174 9.2238 C 0 0 0 0 0 0 8.1713 0.2587 8.4090 C 0 0 0 0 0 0 8.1879 0.5917 7.0454 C 0 0 0 0 0 0 9.2149 1.3647 6.4538 C 0 0 0 0 0 0 10.2658 1.8170 7.2810 C 0 0 0 0 0 0 10.2747 1.4967 8.6587 C 0 0 0 0 0 0 11.3274 1.9510 9.4804 C 0 0 0 0 0 0 8.9568 1.5248 5.1056 N 0 0 0 0 0 0 7.8114 0.8526 4.9552 C 0 0 0 0 0 0 7.2744 0.2610 6.0615 O 0 0 0 0 0 0 7.0847 0.6723 3.8073 N 0 0 0 0 0 0 7.1107 1.2025 2.4655 C 0 0 1 0 0 0 7.0247 2.2863 2.5361 H 0 0 0 0 0 0 8.3998 0.8284 1.6910 C 0 0 0 0 0 0 8.5104 1.4575 0.3088 C 0 0 0 0 0 0 8.4630 2.8592 0.1627 C 0 0 0 0 0 0 8.3676 3.4326 -1.1195 C 0 0 0 0 0 0 8.3135 2.6121 -2.2630 C 0 0 0 0 0 0 8.4864 1.2157 -2.1220 C 0 0 0 0 0 0 8.5720 0.6416 -0.8395 C 0 0 0 0 0 0 8.0222 3.2049 -3.4677 O 0 0 0 0 0 0 7.0042 2.5902 -4.2612 C 0 0 0 0 0 0 5.5798 2.7268 -3.6699 C 0 0 0 0 0 0 5.2701 1.7497 -2.5140 C 0 0 0 0 0 0 3.8258 1.7798 -2.0177 C 0 0 0 0 0 0 2.8705 2.1716 -2.6937 O 0 0 0 0 0 0 3.6644 1.3031 -0.6827 N 0 0 0 0 0 0 2.5263 1.1989 0.0281 C 0 0 0 0 0 0 0.0587 1.4336 0.2744 C 0 0 0 0 0 0 0.1878 0.3518 1.3519 C 0 0 0 0 0 0 1.4467 0.5902 2.1884 C 0 0 0 0 0 0 2.5970 0.7488 1.2966 N 0 0 0 0 0 0 5.8028 0.6613 1.8705 C 0 0 0 0 0 0 4.8661 0.3808 2.6564 O 0 0 0 0 0 0 12.1505 1.9850 11.4778 H 0 0 0 0 0 0 10.3181 0.6217 12.4641 H 0 0 0 0 0 0 8.4581 -0.1868 11.0358 H 0 0 0 0 0 0 7.3653 -0.3347 8.8138 H 0 0 0 0 0 0 11.0587 2.4079 6.8479 H 0 0 0 0 0 0 12.1283 2.5434 9.0621 H 0 0 0 0 0 0 6.1471 0.2617 3.8816 H 0 0 0 0 0 0 8.4643 -0.2566 1.6019 H 0 0 0 0 0 0 9.2744 1.1384 2.2629 H 0 0 0 0 0 0 8.4337 3.4928 1.0370 H 0 0 0 0 0 0 8.2624 4.5022 -1.2217 H 0 0 0 0 0 0 8.4884 0.5664 -2.9830 H 0 0 0 0 0 0 8.6160 -0.4326 -0.7373 H 0 0 0 0 0 0 7.2357 1.5523 -4.4994 H 0 0 0 0 0 0 7.0227 3.1108 -5.2190 H 0 0 0 0 0 0 4.8645 2.5474 -4.4738 H 0 0 0 0 0 0 5.4158 3.7552 -3.3462 H 0 0 0 0 0 0 5.8961 1.9786 -1.6538 H 0 0 0 0 0 0 5.5064 0.7274 -2.8091 H 0 0 0 0 0 0 4.5108 0.9814 -0.1469 H 0 0 0 0 0 0 -0.7672 1.2149 -0.4030 H 0 0 0 0 0 0 -0.1425 2.4012 0.7358 H 0 0 0 0 0 0 0.2190 -0.6392 0.8966 H 0 0 0 0 0 0 -0.6902 0.3671 1.9987 H 0 0 0 0 0 0 1.6308 -0.2357 2.8766 H 0 0 0 0 0 0 1.3461 1.4960 2.7870 H 0 0 0 0 0 0 3.5272 0.5576 1.7350 H 0 0 0 0 0 0 1.3166 1.5269 -0.4786 N 0 3 0 0 0 0 1.3008 1.8895 -1.4297 H 0 0 0 0 0 0 5.6558 0.5557 0.6394 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 13 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 42 1 0 0 0 9 10 1 0 0 0 10 43 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 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 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 25 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 35 1 0 0 0 31 65 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 65 66 1 0 0 0 M CHG 2 65 1 67 -1 M END > ZINC01910061 > 15_S_14_36_17_16 > -140.253 > 0.000117909 > 1 > 15_S_14_36_17_16 $$$$ ZINC01911317 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.9841 7.3387 -6.4072 C 0 0 0 0 0 0 -3.6445 5.9723 -6.3155 C 0 0 0 0 0 0 -4.0799 5.3517 -7.5047 C 0 0 0 0 0 0 -4.6485 4.0646 -7.4737 C 0 0 0 0 0 0 -4.7876 3.3792 -6.2459 C 0 0 0 0 0 0 -4.3386 3.9944 -5.0594 C 0 0 0 0 0 0 -3.7983 5.2944 -5.0786 C 0 0 0 0 0 0 -3.4019 5.8292 -3.9100 N 0 0 0 0 0 0 -3.8427 7.0070 -3.3117 C 0 0 0 0 0 0 -4.9181 7.7756 -3.5245 C 0 0 0 0 0 0 -4.8902 8.8682 -2.5802 C 0 0 0 0 0 0 -5.7050 9.7833 -2.4502 O 0 0 0 0 0 0 -3.7739 8.6913 -1.8522 N 0 0 0 0 0 0 -3.1130 7.5773 -2.2066 C 0 0 0 0 0 0 -2.0885 7.1305 -1.6897 O 0 0 0 0 0 0 -3.4445 9.4853 -0.6672 C 0 0 0 0 0 0 -4.1009 8.9445 0.5917 C 0 0 0 0 0 0 -5.3877 9.3854 0.9646 C 0 0 0 0 0 0 -6.0046 8.8688 2.1205 C 0 0 0 0 0 0 -5.3384 7.9074 2.9051 C 0 0 0 0 0 0 -4.0560 7.4607 2.5317 C 0 0 0 0 0 0 -3.4387 7.9769 1.3758 C 0 0 0 0 0 0 -6.1829 7.5179 -4.6770 Cl 0 0 0 0 0 0 -5.3663 1.9968 -6.1883 C 0 0 0 0 0 0 -4.9513 1.1847 -5.3641 O 0 0 0 0 0 0 -6.3941 1.7900 -7.0287 N 0 0 0 0 0 0 -7.1552 0.6112 -7.2542 C 0 0 0 0 0 0 -8.3844 0.7552 -7.9330 C 0 0 0 0 0 0 -9.1854 -0.3697 -8.2084 C 0 0 0 0 0 0 -8.7629 -1.6545 -7.8198 C 0 0 0 0 0 0 -7.5347 -1.8064 -7.1434 C 0 0 0 0 0 0 -6.7312 -0.6835 -6.8671 C 0 0 0 0 0 0 -9.5642 -2.7336 -8.0917 O 0 0 0 0 0 0 -9.0156 -3.7734 -8.7973 C 0 0 0 0 0 0 -8.4874 -3.5763 -10.0915 C 0 0 0 0 0 0 -7.9332 -4.6591 -10.8022 C 0 0 0 0 0 0 -7.9100 -5.9434 -10.2238 C 0 0 0 0 0 0 -8.4435 -6.1444 -8.9357 C 0 0 0 0 0 0 -8.9973 -5.0610 -8.2256 C 0 0 0 0 0 0 -2.1550 7.4217 -5.7041 H 0 0 0 0 0 0 -2.5825 7.5125 -7.4056 H 0 0 0 0 0 0 -3.7042 8.1272 -6.1924 H 0 0 0 0 0 0 -3.9638 5.8568 -8.4529 H 0 0 0 0 0 0 -4.9514 3.6027 -8.4027 H 0 0 0 0 0 0 -4.4357 3.4630 -4.1223 H 0 0 0 0 0 0 -2.7182 5.3059 -3.3748 H 0 0 0 0 0 0 -3.7479 10.5236 -0.8146 H 0 0 0 0 0 0 -2.3625 9.5155 -0.5253 H 0 0 0 0 0 0 -5.9075 10.1171 0.3614 H 0 0 0 0 0 0 -6.9902 9.2091 2.4033 H 0 0 0 0 0 0 -5.8120 7.5108 3.7914 H 0 0 0 0 0 0 -3.5457 6.7200 3.1302 H 0 0 0 0 0 0 -2.4576 7.6241 1.0892 H 0 0 0 0 0 0 -6.6829 2.6096 -7.5364 H 0 0 0 0 0 0 -8.7316 1.7299 -8.2429 H 0 0 0 0 0 0 -10.1290 -0.2505 -8.7204 H 0 0 0 0 0 0 -7.2042 -2.7884 -6.8382 H 0 0 0 0 0 0 -5.7914 -0.8445 -6.3606 H 0 0 0 0 0 0 -8.5061 -2.5926 -10.5370 H 0 0 0 0 0 0 -7.5271 -4.5040 -11.7911 H 0 0 0 0 0 0 -7.4855 -6.7743 -10.7689 H 0 0 0 0 0 0 -8.4295 -7.1293 -8.4919 H 0 0 0 0 0 0 -9.4084 -5.2143 -7.2385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 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 47 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 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 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 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 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC01911317 > 19.2211 > 0.000101028 > 1 $$$$ ZINC01911328 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -3.1755 7.2646 -6.3794 C 0 0 0 0 0 0 -4.1566 6.1056 -6.3029 C 0 0 0 0 0 0 -4.7844 5.6734 -7.4894 C 0 0 0 0 0 0 -5.6584 4.5702 -7.4760 C 0 0 0 0 0 0 -5.8991 3.8689 -6.2727 C 0 0 0 0 0 0 -5.2882 4.3162 -5.0829 C 0 0 0 0 0 0 -4.4385 5.4391 -5.0826 C 0 0 0 0 0 0 -3.8837 5.8097 -3.9147 N 0 0 0 0 0 0 -3.9958 7.0342 -3.2604 C 0 0 0 0 0 0 -4.8400 8.0627 -3.4109 C 0 0 0 0 0 0 -4.5125 9.0675 -2.4261 C 0 0 0 0 0 0 -5.0588 10.1554 -2.2364 O 0 0 0 0 0 0 -3.4667 8.5761 -1.7389 N 0 0 0 0 0 0 -3.1237 7.3465 -2.1556 C 0 0 0 0 0 0 -2.2398 6.6277 -1.6877 O 0 0 0 0 0 0 -2.9198 9.2047 -0.5352 C 0 0 0 0 0 0 -3.6573 8.7818 0.7240 C 0 0 0 0 0 0 -4.7935 9.4989 1.1530 C 0 0 0 0 0 0 -5.4897 9.0949 2.3087 C 0 0 0 0 0 0 -5.0541 7.9709 3.0370 C 0 0 0 0 0 0 -3.9236 7.2491 2.6074 C 0 0 0 0 0 0 -3.2271 7.6527 1.4517 C 0 0 0 0 0 0 -6.1501 8.1932 -4.5334 Cl 0 0 0 0 0 0 -6.8275 2.6907 -6.2297 C 0 0 0 0 0 0 -7.4868 2.4562 -5.2193 O 0 0 0 0 0 0 -6.7840 1.9074 -7.3208 N 0 0 0 0 0 0 -7.5349 0.7396 -7.6243 C 0 0 0 0 0 0 -7.0565 -0.0882 -8.6612 C 0 0 0 0 0 0 -7.7555 -1.2534 -9.0318 C 0 0 0 0 0 0 -8.9575 -1.6088 -8.3727 C 0 0 0 0 0 0 -9.4378 -0.7738 -7.3461 C 0 0 0 0 0 0 -8.7413 0.3910 -6.9728 C 0 0 0 0 0 0 -9.7063 -2.7267 -8.6670 O 0 0 0 0 0 0 -9.2503 -3.5971 -9.6955 C 0 0 0 0 0 0 -10.1688 -4.7909 -9.8882 C 0 0 0 0 0 0 -10.2152 -5.4485 -11.1359 C 0 0 0 0 0 0 -11.0503 -6.5686 -11.3176 C 0 0 0 0 0 0 -11.8389 -7.0401 -10.2503 C 0 0 0 0 0 0 -11.7900 -6.3926 -9.0007 C 0 0 0 0 0 0 -10.9548 -5.2728 -8.8193 C 0 0 0 0 0 0 -2.3352 7.1139 -5.7014 H 0 0 0 0 0 0 -2.7683 7.3652 -7.3855 H 0 0 0 0 0 0 -3.6684 8.2010 -6.1213 H 0 0 0 0 0 0 -4.5965 6.1894 -8.4200 H 0 0 0 0 0 0 -6.1437 4.2761 -8.3957 H 0 0 0 0 0 0 -5.4974 3.7973 -4.1572 H 0 0 0 0 0 0 -3.3668 5.1025 -3.4053 H 0 0 0 0 0 0 -2.9586 10.2918 -0.6273 H 0 0 0 0 0 0 -1.8611 8.9587 -0.4332 H 0 0 0 0 0 0 -5.1375 10.3577 0.5931 H 0 0 0 0 0 0 -6.3596 9.6467 2.6344 H 0 0 0 0 0 0 -5.5890 7.6606 3.9229 H 0 0 0 0 0 0 -3.5914 6.3839 3.1625 H 0 0 0 0 0 0 -2.3653 7.0895 1.1214 H 0 0 0 0 0 0 -6.0896 2.1779 -7.9966 H 0 0 0 0 0 0 -6.1421 0.1570 -9.1810 H 0 0 0 0 0 0 -7.3469 -1.8581 -9.8263 H 0 0 0 0 0 0 -10.3562 -1.0301 -6.8385 H 0 0 0 0 0 0 -9.1586 1.0031 -6.1872 H 0 0 0 0 0 0 -9.1857 -3.0502 -10.6376 H 0 0 0 0 0 0 -8.2562 -3.9761 -9.4537 H 0 0 0 0 0 0 -9.6110 -5.0943 -11.9584 H 0 0 0 0 0 0 -11.0857 -7.0668 -12.2757 H 0 0 0 0 0 0 -12.4798 -7.8989 -10.3891 H 0 0 0 0 0 0 -12.3924 -6.7542 -8.1799 H 0 0 0 0 0 0 -10.9195 -4.7819 -7.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 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 48 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC01911328 > 23.165 > 0.000100772 > 1 $$$$ ZINC01911989 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.0138 5.3714 0.5933 C 0 0 0 0 0 0 0.1157 3.8649 0.4341 C 0 0 0 0 0 0 -1.0052 3.1341 -0.0112 C 0 0 0 0 0 0 -0.9165 1.7453 -0.2224 C 0 0 0 0 0 0 0.3018 1.0682 0.0097 C 0 0 0 0 0 0 1.4260 1.8021 0.4404 C 0 0 0 0 0 0 1.3361 3.1859 0.6842 C 0 0 0 0 0 0 2.4413 3.8242 1.1078 N 0 0 0 0 0 0 2.6140 4.5557 2.2808 C 0 0 0 0 0 0 1.9086 4.6090 3.4179 C 0 0 0 0 0 0 2.5614 5.5297 4.3196 C 0 0 0 0 0 0 2.1974 5.8728 5.4464 O 0 0 0 0 0 0 3.6440 5.9723 3.6565 N 0 0 0 0 0 0 3.7547 5.4249 2.4335 C 0 0 0 0 0 0 4.6303 5.6393 1.5933 O 0 0 0 0 0 0 4.6224 6.8247 4.2281 C 0 0 0 0 0 0 4.4100 8.2184 4.2643 C 0 0 0 0 0 0 5.3806 9.0659 4.8281 C 0 0 0 0 0 0 6.5749 8.5262 5.3638 C 0 0 0 0 0 0 6.7728 7.1313 5.3250 C 0 0 0 0 0 0 5.8041 6.2642 4.7614 C 0 0 0 0 0 0 5.9345 4.8911 4.7053 O 0 0 0 0 0 0 7.1395 4.3130 5.1842 C 0 0 0 0 0 0 7.5778 9.2801 5.9341 O 0 0 0 0 0 0 7.4069 10.6886 5.9932 C 0 0 0 0 0 0 0.4790 3.7155 3.8083 Cl 0 0 0 0 0 0 0.4300 -0.4065 -0.2313 C 0 0 0 0 0 0 1.4874 -0.8776 -0.6447 O 0 0 0 0 0 0 -0.6499 -1.1226 0.1243 N 0 0 0 0 0 0 -0.8854 -2.5201 0.0181 C 0 0 0 0 0 0 -0.1257 -3.3852 -0.8068 C 0 0 0 0 0 0 -0.4345 -4.7577 -0.8718 C 0 0 0 0 0 0 -1.5080 -5.2818 -0.1280 C 0 0 0 0 0 0 -2.2684 -4.4243 0.6932 C 0 0 0 0 0 0 -1.9620 -3.0517 0.7604 C 0 0 0 0 0 0 -1.7869 -6.6220 -0.2029 O 0 0 0 0 0 0 -3.0438 -6.9872 -0.6114 C 0 0 0 0 0 0 -3.5447 -6.5897 -1.8700 C 0 0 0 0 0 0 -4.8369 -6.9803 -2.2731 C 0 0 0 0 0 0 -5.6305 -7.7739 -1.4218 C 0 0 0 0 0 0 -5.1301 -8.1788 -0.1688 C 0 0 0 0 0 0 -3.8379 -7.7876 0.2336 C 0 0 0 0 0 0 0.8953 5.8795 0.2707 H 0 0 0 0 0 0 -0.8347 5.7591 -0.0099 H 0 0 0 0 0 0 -0.2085 5.6310 1.6331 H 0 0 0 0 0 0 -1.9386 3.6413 -0.2091 H 0 0 0 0 0 0 -1.7843 1.2140 -0.5868 H 0 0 0 0 0 0 2.3607 1.2838 0.6063 H 0 0 0 0 0 0 3.2579 3.7749 0.5086 H 0 0 0 0 0 0 3.5029 8.6439 3.8611 H 0 0 0 0 0 0 5.1836 10.1266 4.8378 H 0 0 0 0 0 0 7.6900 6.7495 5.7447 H 0 0 0 0 0 0 7.2767 4.5034 6.2494 H 0 0 0 0 0 0 7.1000 3.2328 5.0452 H 0 0 0 0 0 0 8.0057 4.6844 4.6347 H 0 0 0 0 0 0 7.3171 11.1214 4.9959 H 0 0 0 0 0 0 6.5323 10.9595 6.5861 H 0 0 0 0 0 0 8.2789 11.1369 6.4692 H 0 0 0 0 0 0 -1.3753 -0.5823 0.5657 H 0 0 0 0 0 0 0.6971 -3.0218 -1.4041 H 0 0 0 0 0 0 0.1530 -5.4121 -1.4987 H 0 0 0 0 0 0 -3.0901 -4.8222 1.2705 H 0 0 0 0 0 0 -2.5610 -2.4154 1.3952 H 0 0 0 0 0 0 -2.9361 -5.9838 -2.5253 H 0 0 0 0 0 0 -5.2172 -6.6726 -3.2362 H 0 0 0 0 0 0 -6.6210 -8.0752 -1.7315 H 0 0 0 0 0 0 -5.7356 -8.7916 0.4832 H 0 0 0 0 0 0 -3.4517 -8.1003 1.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC01911989 > 44.2574 > 6.64096e-05 > 1 $$$$ ZINC01917111 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.5840 4.3668 3.7544 C 0 0 0 0 0 0 -10.0938 5.6567 3.0957 C 0 0 0 0 0 0 -9.6061 6.8886 3.8761 C 0 0 0 0 0 0 -9.6822 5.7030 1.6070 C 0 0 0 0 0 0 -10.2391 6.9152 0.8054 C 0 0 1 0 0 0 -9.8197 7.8169 1.2524 H 0 0 0 0 0 0 -9.7724 6.8946 -0.6612 C 0 0 0 0 0 0 -10.5253 6.9143 -1.6342 O 0 0 0 0 0 0 -8.4371 6.8818 -0.7296 O 0 0 0 0 0 0 -7.8001 6.8605 -2.0059 C 0 0 0 0 0 0 -6.2796 6.7753 -1.8362 C 0 0 0 0 0 0 -5.5715 6.6832 -2.8358 O 0 0 0 0 0 0 -5.8181 6.7981 -0.5723 N 0 0 0 0 0 0 -4.4889 6.7237 -0.0764 C 0 0 0 0 0 0 -3.3358 6.9160 -0.8757 C 0 0 0 0 0 0 -2.0524 6.8371 -0.3015 C 0 0 0 0 0 0 -1.9021 6.5668 1.0713 C 0 0 0 0 0 0 -3.0475 6.3916 1.8746 C 0 0 0 0 0 0 -4.3319 6.4703 1.3032 C 0 0 0 0 0 0 -0.6430 6.4981 1.6094 O 0 0 0 0 0 0 -0.2846 5.3353 2.2420 C 0 0 0 0 0 0 -0.3251 4.0955 1.5677 C 0 0 0 0 0 0 0.0527 2.9139 2.2352 C 0 0 0 0 0 0 0.4776 2.9680 3.5772 C 0 0 0 0 0 0 0.5269 4.2046 4.2500 C 0 0 0 0 0 0 0.1485 5.3857 3.5818 C 0 0 0 0 0 0 -11.7096 7.0218 0.8563 N 0 0 0 0 0 0 -12.6010 6.0241 0.6101 C 0 0 0 0 0 0 -12.3818 4.8386 0.3636 O 0 0 0 0 0 0 -13.9500 6.6344 0.7001 C 0 0 0 0 0 0 -15.2214 6.0564 0.5510 C 0 0 0 0 0 0 -16.3370 6.9168 0.6961 C 0 0 0 0 0 0 -16.1592 8.2981 0.9786 C 0 0 0 0 0 0 -14.8621 8.8484 1.1220 C 0 0 0 0 0 0 -13.7788 7.9668 0.9724 C 0 0 0 0 0 0 -12.3196 8.2143 1.0580 C 0 0 0 0 0 0 -11.7962 9.3062 1.2797 O 0 0 0 0 0 0 -8.4949 4.3126 3.7404 H 0 0 0 0 0 0 -9.9057 4.3001 4.7944 H 0 0 0 0 0 0 -9.9668 3.4840 3.2404 H 0 0 0 0 0 0 -11.1820 5.6311 3.1605 H 0 0 0 0 0 0 -10.0484 7.8104 3.4976 H 0 0 0 0 0 0 -9.8790 6.8174 4.9297 H 0 0 0 0 0 0 -8.5218 6.9919 3.8239 H 0 0 0 0 0 0 -9.9697 4.7699 1.1200 H 0 0 0 0 0 0 -8.5924 5.7137 1.5605 H 0 0 0 0 0 0 -8.0437 7.7626 -2.5698 H 0 0 0 0 0 0 -8.1356 6.0010 -2.5895 H 0 0 0 0 0 0 -6.5540 6.8329 0.1168 H 0 0 0 0 0 0 -3.4058 7.1327 -1.9308 H 0 0 0 0 0 0 -1.1777 6.9843 -0.9176 H 0 0 0 0 0 0 -2.9380 6.1932 2.9307 H 0 0 0 0 0 0 -5.1938 6.3282 1.9384 H 0 0 0 0 0 0 -0.6479 4.0521 0.5376 H 0 0 0 0 0 0 0.0180 1.9671 1.7161 H 0 0 0 0 0 0 0.7690 2.0618 4.0888 H 0 0 0 0 0 0 0.8571 4.2483 5.2777 H 0 0 0 0 0 0 0.1892 6.3349 4.0956 H 0 0 0 0 0 0 -15.3354 5.0033 0.3336 H 0 0 0 0 0 0 -17.3358 6.5180 0.5887 H 0 0 0 0 0 0 -17.0246 8.9370 1.0838 H 0 0 0 0 0 0 -14.7060 9.8968 1.3349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 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 47 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 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 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 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 27 36 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC01917111 > 5_S_27_7_4_6 > 4.03369 > 0.000113472 > 1 > 5_S_27_7_4_6 $$$$ ZINC01917114 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.8947 3.1628 -4.5196 C 0 0 0 0 0 0 -0.0998 4.1556 -3.6552 C 0 0 0 0 0 0 -0.4069 5.6001 -4.0759 C 0 0 0 0 0 0 -0.3654 3.9639 -2.1451 C 0 0 0 0 0 0 0.0169 2.5652 -1.5796 C 0 0 2 0 0 0 -0.6140 1.8313 -2.0817 H 0 0 0 0 0 0 -0.2899 2.4518 -0.0755 C 0 0 0 0 0 0 0.5355 2.1474 0.7847 O 0 0 0 0 0 0 -1.5819 2.7024 0.1613 O 0 0 0 0 0 0 -2.0738 2.6452 1.4992 C 0 0 0 0 0 0 -3.5540 3.0399 1.5355 C 0 0 0 0 0 0 -4.1650 2.9641 2.5983 O 0 0 0 0 0 0 -4.0900 3.4472 0.3701 N 0 0 0 0 0 0 -5.4066 3.8809 0.0560 C 0 0 0 0 0 0 -5.7028 4.0843 -1.3091 C 0 0 0 0 0 0 -6.9801 4.5226 -1.7078 C 0 0 0 0 0 0 -7.9767 4.7717 -0.7463 C 0 0 0 0 0 0 -7.6896 4.5685 0.6194 C 0 0 0 0 0 0 -6.4127 4.1309 1.0211 C 0 0 0 0 0 0 -9.2155 5.1906 -1.1589 O 0 0 0 0 0 0 -9.7069 6.3538 -0.6241 C 0 0 0 0 0 0 -9.0065 7.5719 -0.7615 C 0 0 0 0 0 0 -9.5319 8.7566 -0.2093 C 0 0 0 0 0 0 -10.7616 8.7290 0.4772 C 0 0 0 0 0 0 -11.4665 7.5165 0.6090 C 0 0 0 0 0 0 -10.9402 6.3321 0.0568 C 0 0 0 0 0 0 1.4253 2.2023 -1.8270 N 0 0 0 0 0 0 2.5155 2.9729 -1.5663 C 0 0 0 0 0 0 2.5593 4.1271 -1.1421 O 0 0 0 0 0 0 3.7023 2.1492 -1.9032 C 0 0 0 0 0 0 5.0712 2.4580 -1.8400 C 0 0 0 0 0 0 5.9755 1.4419 -2.2345 C 0 0 0 0 0 0 5.5022 0.1750 -2.6705 C 0 0 0 0 0 0 4.1144 -0.1030 -2.7212 C 0 0 0 0 0 0 3.2461 0.9270 -2.3235 C 0 0 0 0 0 0 1.7654 0.9638 -2.2577 C 0 0 0 0 0 0 1.0180 0.0316 -2.5535 O 0 0 0 0 0 0 -1.9677 3.2518 -4.3470 H 0 0 0 0 0 0 -0.7170 3.3389 -5.5811 H 0 0 0 0 0 0 -0.6083 2.1301 -4.3191 H 0 0 0 0 0 0 0.9604 3.9924 -3.8508 H 0 0 0 0 0 0 -1.4573 5.8486 -3.9201 H 0 0 0 0 0 0 0.1908 6.3121 -3.5052 H 0 0 0 0 0 0 -0.1812 5.7610 -5.1307 H 0 0 0 0 0 0 -1.4261 4.1446 -1.9658 H 0 0 0 0 0 0 0.1466 4.7462 -1.5827 H 0 0 0 0 0 0 -1.9649 1.6368 1.9026 H 0 0 0 0 0 0 -1.5157 3.3255 2.1452 H 0 0 0 0 0 0 -3.4370 3.4058 -0.3975 H 0 0 0 0 0 0 -4.9553 3.9025 -2.0672 H 0 0 0 0 0 0 -7.1999 4.6705 -2.7548 H 0 0 0 0 0 0 -8.4500 4.7525 1.3642 H 0 0 0 0 0 0 -6.2357 3.9997 2.0774 H 0 0 0 0 0 0 -8.0641 7.5953 -1.2887 H 0 0 0 0 0 0 -8.9912 9.6861 -0.3132 H 0 0 0 0 0 0 -11.1650 9.6376 0.9008 H 0 0 0 0 0 0 -12.4111 7.4940 1.1326 H 0 0 0 0 0 0 -11.4806 5.4021 0.1558 H 0 0 0 0 0 0 5.4112 3.4274 -1.5030 H 0 0 0 0 0 0 7.0390 1.6322 -2.2018 H 0 0 0 0 0 0 6.2101 -0.5867 -2.9656 H 0 0 0 0 0 0 3.7345 -1.0611 -3.0480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 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 47 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 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 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 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 27 36 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC01917114 > 5_R_27_7_4_6 > 4.15455 > 9.92012e-05 > 1 > 5_R_27_7_4_6 $$$$ ZINC01918971 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -10.5064 9.4033 1.6807 C 0 0 0 0 0 0 -11.2030 10.6355 1.1005 C 0 0 0 0 0 0 -10.2057 11.4940 0.5690 O 0 0 0 0 0 0 -10.5991 12.6825 -0.0154 C 0 0 0 0 0 0 -11.9474 13.1064 -0.1191 C 0 0 0 0 0 0 -12.2635 14.3343 -0.7306 C 0 0 0 0 0 0 -11.2394 15.1501 -1.2440 C 0 0 0 0 0 0 -9.8970 14.7401 -1.1470 C 0 0 0 0 0 0 -9.5741 13.5065 -0.5330 C 0 0 0 0 0 0 -8.2548 13.0070 -0.3876 N 0 0 0 0 0 0 -7.0668 13.5125 -0.7522 C 0 0 0 0 0 0 -6.9030 14.5883 -1.3242 O 0 0 0 0 0 0 -5.8487 12.6500 -0.4098 C 0 0 0 0 0 0 -6.2749 11.4590 0.2535 O 0 0 0 0 0 0 -5.3190 10.5490 0.6447 C 0 0 0 0 0 0 -3.9282 10.7114 0.4331 C 0 0 0 0 0 0 -3.0238 9.7239 0.8699 C 0 0 0 0 0 0 -3.4926 8.5627 1.5231 C 0 0 0 0 0 0 -4.8791 8.3947 1.7358 C 0 0 0 0 0 0 -5.7773 9.3867 1.2962 C 0 0 0 0 0 0 -5.3870 7.2805 2.3603 O 0 0 0 0 0 0 -4.5199 6.3315 2.8406 C 0 0 0 0 0 0 -3.1786 6.3713 2.7207 C 0 0 0 0 0 0 -2.5488 7.5156 1.9921 C 0 0 0 0 0 0 -1.3420 7.6138 1.7640 O 0 0 0 0 0 0 -2.4699 5.3213 3.2731 O 0 0 0 0 0 0 -1.1094 5.3646 3.4414 C 0 0 0 0 0 0 -0.2636 4.7171 2.5212 C 0 0 0 0 0 0 1.1325 4.7449 2.7053 C 0 0 0 0 0 0 1.7062 5.4106 3.8121 C 0 0 0 0 0 0 0.8442 6.0448 4.7352 C 0 0 0 0 0 0 -0.5527 6.0191 4.5571 C 0 0 0 0 0 0 3.1690 5.4418 4.0004 C 0 0 0 0 0 0 3.9526 4.2861 3.7817 C 0 0 0 0 0 0 5.3495 4.3133 3.9619 C 0 0 0 0 0 0 5.9842 5.5030 4.3637 C 0 0 0 0 0 0 5.2181 6.6623 4.5843 C 0 0 0 0 0 0 3.8215 6.6289 4.4037 C 0 0 0 0 0 0 -9.9439 8.8745 0.9109 H 0 0 0 0 0 0 -9.8100 9.6846 2.4709 H 0 0 0 0 0 0 -11.2312 8.7079 2.1040 H 0 0 0 0 0 0 -11.7659 11.1437 1.8851 H 0 0 0 0 0 0 -11.9005 10.3302 0.3188 H 0 0 0 0 0 0 -12.7595 12.5078 0.2629 H 0 0 0 0 0 0 -13.2937 14.6511 -0.8062 H 0 0 0 0 0 0 -11.4804 16.0928 -1.7137 H 0 0 0 0 0 0 -9.1355 15.3892 -1.5509 H 0 0 0 0 0 0 -8.1971 12.1085 0.0741 H 0 0 0 0 0 0 -5.1814 13.2299 0.2293 H 0 0 0 0 0 0 -5.3229 12.4095 -1.3349 H 0 0 0 0 0 0 -3.5262 11.5829 -0.0614 H 0 0 0 0 0 0 -1.9642 9.8607 0.7022 H 0 0 0 0 0 0 -6.8363 9.2527 1.4609 H 0 0 0 0 0 0 -5.0437 5.5330 3.3442 H 0 0 0 0 0 0 -0.6853 4.2086 1.6672 H 0 0 0 0 0 0 1.7683 4.2596 1.9797 H 0 0 0 0 0 0 1.2558 6.5504 5.5961 H 0 0 0 0 0 0 -1.1963 6.5046 5.2752 H 0 0 0 0 0 0 3.4785 3.3632 3.4810 H 0 0 0 0 0 0 5.9329 3.4200 3.7928 H 0 0 0 0 0 0 7.0556 5.5264 4.5016 H 0 0 0 0 0 0 5.7008 7.5794 4.8894 H 0 0 0 0 0 0 3.2475 7.5295 4.5666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 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 49 1 0 0 0 13 50 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 51 1 0 0 0 17 18 1 0 0 0 17 52 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 53 1 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 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01918971 > 24.9182 > 8.19253e-05 > 1 $$$$ ZINC01919207 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.8689 1.5443 1.4266 C 0 0 0 0 0 0 -2.5547 0.3837 0.6948 C 0 0 0 0 0 0 -1.5980 -0.5691 0.2550 O 0 0 0 0 0 0 -1.2251 -1.5979 1.0424 C 0 0 0 0 0 0 -1.6586 -1.7292 2.1914 O 0 0 0 0 0 0 -0.2261 -2.4937 0.4255 C 0 0 0 0 0 0 -0.0399 -2.7044 -0.9947 C 0 0 0 0 0 0 0.9972 -3.5543 -1.2660 C 0 0 0 0 0 0 1.7446 -4.1572 0.1720 S 0 0 0 0 0 0 0.6562 -3.2398 1.1966 C 0 0 0 0 0 0 0.7004 -3.2800 2.5583 N 0 0 0 0 0 0 1.5784 -3.8569 3.3965 C 0 0 0 0 0 0 2.5813 -4.4805 3.0546 O 0 0 0 0 0 0 1.2735 -3.6882 4.8872 C 0 0 0 0 0 0 0.1333 -2.8449 5.0479 O 0 0 0 0 0 0 -0.3075 -2.5725 6.3224 C 0 0 0 0 0 0 0.3055 -3.0612 7.5021 C 0 0 0 0 0 0 -0.2164 -2.7267 8.7678 C 0 0 0 0 0 0 -1.3526 -1.8917 8.8784 C 0 0 0 0 0 0 -1.9721 -1.4222 7.7010 C 0 0 0 0 0 0 -1.4490 -1.7561 6.4369 C 0 0 0 0 0 0 -1.9307 -1.5358 10.2189 C 0 0 0 0 0 0 -3.1424 -1.3754 10.3509 O 0 0 0 0 0 0 -1.0146 -1.3306 11.1802 N 0 0 0 0 0 0 -1.1977 -1.0099 12.5527 C 0 0 0 0 0 0 -0.0758 -0.5247 13.2586 C 0 0 0 0 0 0 -0.1738 -0.2024 14.6258 C 0 0 0 0 0 0 -1.3963 -0.3675 15.3060 C 0 0 0 0 0 0 -2.5174 -0.8632 14.6115 C 0 0 0 0 0 0 -2.4206 -1.1858 13.2443 C 0 0 0 0 0 0 -1.5037 -0.0231 16.7771 C 0 0 0 0 0 0 -0.8693 -2.1020 -2.0390 C 0 0 0 0 0 0 -2.2174 -2.4894 -2.1921 C 0 0 0 0 0 0 -3.0115 -1.9096 -3.2008 C 0 0 0 0 0 0 -2.4584 -0.9441 -4.0644 C 0 0 0 0 0 0 -1.1106 -0.5614 -3.9206 C 0 0 0 0 0 0 -0.3171 -1.1419 -2.9116 C 0 0 0 0 0 0 -1.3583 1.1983 2.3258 H 0 0 0 0 0 0 -1.1326 2.0304 0.7861 H 0 0 0 0 0 0 -2.5984 2.2959 1.7280 H 0 0 0 0 0 0 -3.0756 0.7653 -0.1835 H 0 0 0 0 0 0 -3.3138 -0.0802 1.3268 H 0 0 0 0 0 0 1.3521 -3.8811 -2.2321 H 0 0 0 0 0 0 -0.0488 -2.7958 3.0423 H 0 0 0 0 0 0 1.0893 -4.6735 5.3177 H 0 0 0 0 0 0 2.1472 -3.2525 5.3739 H 0 0 0 0 0 0 1.1739 -3.7011 7.4637 H 0 0 0 0 0 0 0.2568 -3.1324 9.6503 H 0 0 0 0 0 0 -2.8548 -0.8011 7.7681 H 0 0 0 0 0 0 -1.9316 -1.3864 5.5433 H 0 0 0 0 0 0 -0.0623 -1.3778 10.8594 H 0 0 0 0 0 0 0.8715 -0.3883 12.7581 H 0 0 0 0 0 0 0.6940 0.1720 15.1494 H 0 0 0 0 0 0 -3.4591 -1.0017 15.1229 H 0 0 0 0 0 0 -3.2990 -1.5732 12.7500 H 0 0 0 0 0 0 -0.8059 0.7710 17.0443 H 0 0 0 0 0 0 -2.5097 0.3175 17.0240 H 0 0 0 0 0 0 -1.2783 -0.8989 17.3860 H 0 0 0 0 0 0 -2.6429 -3.2327 -1.5334 H 0 0 0 0 0 0 -4.0438 -2.2077 -3.3131 H 0 0 0 0 0 0 -3.0668 -0.4997 -4.8389 H 0 0 0 0 0 0 -0.6845 0.1774 -4.5838 H 0 0 0 0 0 0 0.7159 -0.8451 -2.8008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 9 10 1 0 0 0 10 11 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 15 1 0 0 0 14 45 1 0 0 0 14 46 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 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC01919207 > 27.023 > 6.01439e-05 > 1 $$$$ ZINC01919208 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.8018 1.6468 1.3508 C 0 0 0 0 0 0 -2.5724 0.5303 0.6349 C 0 0 0 0 0 0 -1.6900 -0.4995 0.2135 O 0 0 0 0 0 0 -1.3987 -1.5412 1.0182 C 0 0 0 0 0 0 -1.8436 -1.6207 2.1675 O 0 0 0 0 0 0 -0.4696 -2.5204 0.4188 C 0 0 0 0 0 0 -0.2956 -2.7663 -0.9972 C 0 0 0 0 0 0 0.6738 -3.6974 -1.2514 C 0 0 0 0 0 0 1.3678 -4.3344 0.1987 S 0 0 0 0 0 0 0.3500 -3.3206 1.2048 C 0 0 0 0 0 0 0.3864 -3.3438 2.5671 N 0 0 0 0 0 0 1.2147 -3.9738 3.4176 C 0 0 0 0 0 0 2.1681 -4.6772 3.0894 O 0 0 0 0 0 0 0.9185 -3.7604 4.9042 C 0 0 0 0 0 0 -0.1503 -2.8255 5.0478 O 0 0 0 0 0 0 -0.5725 -2.5005 6.3163 C 0 0 0 0 0 0 -0.0058 -3.0209 7.5055 C 0 0 0 0 0 0 -0.5037 -2.6275 8.7639 C 0 0 0 0 0 0 -1.5686 -1.7014 8.8574 C 0 0 0 0 0 0 -2.1434 -1.1997 7.6707 C 0 0 0 0 0 0 -1.6443 -1.5926 6.4140 C 0 0 0 0 0 0 -2.1198 -1.2801 10.1902 C 0 0 0 0 0 0 -3.3142 -1.0170 10.3152 O 0 0 0 0 0 0 -1.1919 -1.1389 11.1512 N 0 0 0 0 0 0 -1.3440 -0.7766 12.5182 C 0 0 0 0 0 0 -2.5768 -0.8839 13.2076 C 0 0 0 0 0 0 -2.6678 -0.5339 14.5676 C 0 0 0 0 0 0 -1.5290 -0.0809 15.2566 C 0 0 0 0 0 0 -0.2974 0.0187 14.5846 C 0 0 0 0 0 0 -0.1967 -0.3290 13.2207 C 0 0 0 0 0 0 1.1499 -0.2070 12.5269 C 0 0 0 0 0 0 -1.0726 -2.1176 -2.0540 C 0 0 0 0 0 0 -2.4459 -2.4029 -2.2078 C 0 0 0 0 0 0 -3.1896 -1.7790 -3.2286 C 0 0 0 0 0 0 -2.5611 -0.8716 -4.1034 C 0 0 0 0 0 0 -1.1884 -0.5911 -3.9588 C 0 0 0 0 0 0 -0.4454 -1.2157 -2.9379 C 0 0 0 0 0 0 -1.3213 1.2772 2.2572 H 0 0 0 0 0 0 -1.0291 2.0651 0.7055 H 0 0 0 0 0 0 -2.4727 2.4565 1.6377 H 0 0 0 0 0 0 -3.0605 0.9365 -0.2512 H 0 0 0 0 0 0 -3.3661 0.1357 1.2712 H 0 0 0 0 0 0 1.0056 -4.0651 -2.2110 H 0 0 0 0 0 0 -0.3249 -2.7961 3.0405 H 0 0 0 0 0 0 0.6533 -4.7215 5.3469 H 0 0 0 0 0 0 1.8226 -3.3903 5.3895 H 0 0 0 0 0 0 0.8077 -3.7300 7.4800 H 0 0 0 0 0 0 -0.0686 -3.0578 9.6543 H 0 0 0 0 0 0 -2.9729 -0.5080 7.7251 H 0 0 0 0 0 0 -2.0920 -1.1975 5.5130 H 0 0 0 0 0 0 -0.2459 -1.2643 10.8351 H 0 0 0 0 0 0 -3.4693 -1.2401 12.7152 H 0 0 0 0 0 0 -3.6145 -0.6166 15.0813 H 0 0 0 0 0 0 -1.6001 0.1876 16.3009 H 0 0 0 0 0 0 0.5708 0.3658 15.1261 H 0 0 0 0 0 0 1.0766 0.4553 11.6636 H 0 0 0 0 0 0 1.9057 0.2048 13.1962 H 0 0 0 0 0 0 1.4979 -1.1846 12.1926 H 0 0 0 0 0 0 -2.9295 -3.1016 -1.5405 H 0 0 0 0 0 0 -4.2413 -1.9987 -3.3414 H 0 0 0 0 0 0 -3.1309 -0.3934 -4.8872 H 0 0 0 0 0 0 -0.7046 0.1030 -4.6307 H 0 0 0 0 0 0 0.6069 -0.9973 -2.8265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 9 10 1 0 0 0 10 11 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 15 1 0 0 0 14 45 1 0 0 0 14 46 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 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC01919208 > 25.1336 > 5.73353e-05 > 1 $$$$ ZINC01937055 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.8307 -0.1269 7.8930 C 0 0 0 0 0 0 1.1049 -0.2414 6.5514 C 0 0 0 0 0 0 0.7523 1.0653 6.1216 O 0 0 0 0 0 0 0.0757 1.2018 4.9293 C 0 0 0 0 0 0 -0.2754 2.5107 4.5435 C 0 0 0 0 0 0 -0.9662 2.7478 3.3397 C 0 0 0 0 0 0 -1.3096 1.6721 2.4984 C 0 0 0 0 0 0 -0.9718 0.3581 2.8793 C 0 0 0 0 0 0 -0.2818 0.1214 4.0843 C 0 0 0 0 0 0 -2.0227 1.9191 1.2456 C 0 0 0 0 0 0 -3.3399 2.2842 1.2014 C 0 0 0 0 0 0 -3.9227 2.4413 -0.4184 S 0 0 0 0 0 0 -2.3567 2.0222 -1.0891 C 0 0 0 0 0 0 -1.4376 1.7900 -0.0728 C 0 0 0 0 0 0 -0.0298 1.4508 -0.3701 C 0 0 0 0 0 0 0.3590 1.0071 -1.4562 O 0 0 0 0 0 0 0.8261 1.7143 0.6365 O 0 0 0 0 0 0 2.2163 1.4526 0.5111 C 0 0 0 0 0 0 2.9487 2.6766 -0.0526 C 0 0 0 0 0 0 -2.1101 1.9395 -2.4278 N 0 0 0 0 0 0 -2.8877 2.2453 -3.4800 C 0 0 0 0 0 0 -4.0125 2.7367 -3.4024 O 0 0 0 0 0 0 -2.2621 1.9752 -4.8572 C 0 0 1 0 0 0 -1.2357 2.3438 -4.8065 H 0 0 0 0 0 0 -2.1747 0.4547 -5.1506 C 0 0 0 0 0 0 -1.4619 0.1139 -6.4486 C 0 0 0 0 0 0 -2.1797 -0.4410 -7.5291 C 0 0 0 0 0 0 -1.5212 -0.7408 -8.7370 C 0 0 0 0 0 0 -0.1418 -0.4905 -8.8688 C 0 0 0 0 0 0 0.5792 0.0584 -7.7909 C 0 0 0 0 0 0 -0.0787 0.3590 -6.5826 C 0 0 0 0 0 0 -2.9786 2.7398 -5.9007 N 0 0 0 0 0 0 -4.1381 2.3837 -6.5183 C 0 0 0 0 0 0 -4.7910 1.3455 -6.4088 O 0 0 0 0 0 0 -4.5095 3.5152 -7.4031 C 0 0 0 0 0 0 -5.5974 3.6652 -8.2790 C 0 0 0 0 0 0 -5.6792 4.8838 -8.9962 C 0 0 0 0 0 0 -4.6977 5.8969 -8.8240 C 0 0 0 0 0 0 -3.6140 5.7126 -7.9310 C 0 0 0 0 0 0 -3.5638 4.4921 -7.2374 C 0 0 0 0 0 0 -2.5830 3.9895 -6.2462 C 0 0 0 0 0 0 -1.6032 4.6170 -5.8413 O 0 0 0 0 0 0 2.7325 0.4782 7.7977 H 0 0 0 0 0 0 1.1918 0.3403 8.6427 H 0 0 0 0 0 0 2.1225 -1.1090 8.2650 H 0 0 0 0 0 0 0.2122 -0.8578 6.6689 H 0 0 0 0 0 0 1.7588 -0.7195 5.8204 H 0 0 0 0 0 0 -0.0099 3.3414 5.1808 H 0 0 0 0 0 0 -1.2246 3.7581 3.0575 H 0 0 0 0 0 0 -1.2413 -0.4725 2.2433 H 0 0 0 0 0 0 -0.0394 -0.8990 4.3374 H 0 0 0 0 0 0 -4.0114 2.4513 2.0308 H 0 0 0 0 0 0 2.6048 1.2227 1.5034 H 0 0 0 0 0 0 2.4006 0.5709 -0.1048 H 0 0 0 0 0 0 2.7937 3.5508 0.5801 H 0 0 0 0 0 0 4.0213 2.4922 -0.1108 H 0 0 0 0 0 0 2.5988 2.9201 -1.0561 H 0 0 0 0 0 0 -1.1904 1.5862 -2.6593 H 0 0 0 0 0 0 -1.6182 -0.0367 -4.3510 H 0 0 0 0 0 0 -3.1578 -0.0166 -5.1242 H 0 0 0 0 0 0 -3.2398 -0.6348 -7.4383 H 0 0 0 0 0 0 -2.0757 -1.1634 -9.5624 H 0 0 0 0 0 0 0.3630 -0.7211 -9.7958 H 0 0 0 0 0 0 1.6379 0.2490 -7.8913 H 0 0 0 0 0 0 0.4843 0.7803 -5.7622 H 0 0 0 0 0 0 -6.3347 2.8828 -8.3928 H 0 0 0 0 0 0 -6.4995 5.0454 -9.6811 H 0 0 0 0 0 0 -4.7801 6.8201 -9.3798 H 0 0 0 0 0 0 -2.8580 6.4712 -7.7838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 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 13 1 0 0 0 13 14 2 0 0 0 13 20 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 53 1 0 0 0 18 54 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 65 1 0 0 0 32 41 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 M END > ZINC01937055 > 23_R_32_21_25_24 > 13.0073 > 8.41503e-05 > 1 > 23_R_32_21_25_24 $$$$ ZINC01943656 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -15.8142 14.2089 -2.2747 C 0 0 0 0 0 0 -14.4497 13.5597 -2.0372 C 0 0 0 0 0 0 -14.0570 13.8236 -0.6984 O 0 0 0 0 0 0 -12.8452 13.3339 -0.2627 C 0 0 0 0 0 0 -12.4828 13.6206 1.0671 C 0 0 0 0 0 0 -11.2637 13.1629 1.6022 C 0 0 0 0 0 0 -10.3747 12.4049 0.8043 C 0 0 0 0 0 0 -10.7380 12.1101 -0.5262 C 0 0 0 0 0 0 -11.9580 12.5696 -1.0588 C 0 0 0 0 0 0 -9.1305 11.8939 1.2640 N 0 0 0 0 0 0 -8.4436 12.1483 2.3911 C 0 0 0 0 0 0 -8.8001 12.9240 3.2750 O 0 0 0 0 0 0 -7.1157 11.4020 2.5429 C 0 0 0 0 0 0 -6.8835 10.5874 1.3925 O 0 0 0 0 0 0 -5.7304 9.8348 1.3516 C 0 0 0 0 0 0 -4.7516 9.8184 2.3756 C 0 0 0 0 0 0 -3.6014 9.0159 2.2467 C 0 0 0 0 0 0 -3.4101 8.2187 1.0967 C 0 0 0 0 0 0 -4.3815 8.2315 0.0713 C 0 0 0 0 0 0 -5.5294 9.0367 0.2077 C 0 0 0 0 0 0 -4.2403 7.4791 -1.0702 O 0 0 0 0 0 0 -3.1512 6.6535 -1.1947 C 0 0 0 0 0 0 -2.1587 6.5328 -0.2917 C 0 0 0 0 0 0 -2.2027 7.3652 0.9502 C 0 0 0 0 0 0 -1.3180 7.3818 1.8076 O 0 0 0 0 0 0 -1.1437 5.6448 -0.5938 O 0 0 0 0 0 0 -0.2062 5.2607 0.3306 C 0 0 0 0 0 0 1.0659 5.8633 0.3379 C 0 0 0 0 0 0 2.0350 5.4545 1.2746 C 0 0 0 0 0 0 1.7547 4.4347 2.2120 C 0 0 0 0 0 0 0.4780 3.8292 2.1841 C 0 0 0 0 0 0 -0.4946 4.2328 1.2489 C 0 0 0 0 0 0 2.7700 4.0113 3.1948 C 0 0 0 0 0 0 4.1205 3.8409 2.8139 C 0 0 0 0 0 0 5.0916 3.4356 3.7505 C 0 0 0 0 0 0 4.7233 3.1957 5.0871 C 0 0 0 0 0 0 3.3832 3.3621 5.4822 C 0 0 0 0 0 0 2.4162 3.7663 4.5410 C 0 0 0 0 0 0 -16.5618 13.8049 -1.5918 H 0 0 0 0 0 0 -15.7652 15.2866 -2.1177 H 0 0 0 0 0 0 -16.1593 14.0330 -3.2935 H 0 0 0 0 0 0 -13.7207 13.9720 -2.7365 H 0 0 0 0 0 0 -14.5204 12.4845 -2.2085 H 0 0 0 0 0 0 -13.1515 14.1997 1.6868 H 0 0 0 0 0 0 -11.0411 13.4052 2.6299 H 0 0 0 0 0 0 -10.0807 11.5293 -1.1564 H 0 0 0 0 0 0 -12.1901 12.3212 -2.0826 H 0 0 0 0 0 0 -8.6473 11.2531 0.6511 H 0 0 0 0 0 0 -7.1641 10.7909 3.4454 H 0 0 0 0 0 0 -6.3180 12.1367 2.6628 H 0 0 0 0 0 0 -4.8550 10.4109 3.2722 H 0 0 0 0 0 0 -2.8627 9.0132 3.0366 H 0 0 0 0 0 0 -6.2668 9.0409 -0.5811 H 0 0 0 0 0 0 -3.1814 6.0920 -2.1164 H 0 0 0 0 0 0 1.2949 6.6474 -0.3680 H 0 0 0 0 0 0 2.9996 5.9402 1.2794 H 0 0 0 0 0 0 0.2417 3.0392 2.8816 H 0 0 0 0 0 0 -1.4630 3.7555 1.2387 H 0 0 0 0 0 0 4.4167 4.0132 1.7896 H 0 0 0 0 0 0 6.1189 3.3077 3.4417 H 0 0 0 0 0 0 5.4667 2.8857 5.8074 H 0 0 0 0 0 0 3.0957 3.1826 6.5080 H 0 0 0 0 0 0 1.3931 3.9001 4.8612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 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 49 1 0 0 0 13 50 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 51 1 0 0 0 17 18 1 0 0 0 17 52 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 53 1 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 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01943656 > 29.5774 > 7.65451e-05 > 1 $$$$ ZINC01946400 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.0484 6.1901 2.5758 C 0 0 0 0 0 0 -4.7637 5.3708 2.7090 C 0 0 0 0 0 0 -4.4795 4.7782 1.4502 O 0 0 0 0 0 0 -3.3614 3.9809 1.3395 C 0 0 0 0 0 0 -3.1218 3.3927 0.0817 C 0 0 0 0 0 0 -2.0022 2.5646 -0.1265 C 0 0 0 0 0 0 -1.0993 2.3194 0.9258 C 0 0 0 0 0 0 -1.3347 2.8948 2.1905 C 0 0 0 0 0 0 -2.4555 3.7223 2.3985 C 0 0 0 0 0 0 0.0664 1.4636 0.7082 C 0 0 0 0 0 0 -0.0273 0.1052 0.5795 C 0 0 0 0 0 0 1.5187 -0.6443 0.3927 S 0 0 0 0 0 0 2.3462 0.8999 0.4750 C 0 0 0 0 0 0 1.4327 1.9374 0.6221 C 0 0 0 0 0 0 1.8708 3.3494 0.6746 C 0 0 0 0 0 0 3.0304 3.7054 0.9111 O 0 0 0 0 0 0 0.9019 4.2407 0.3890 O 0 0 0 0 0 0 1.1586 5.6374 0.3902 C 0 0 0 0 0 0 1.6051 6.1068 -1.0000 C 0 0 0 0 0 0 3.7023 1.0240 0.4075 N 0 0 0 0 0 0 4.6489 0.1270 0.0835 C 0 0 0 0 0 0 4.4506 -1.0622 -0.1580 O 0 0 0 0 0 0 6.0501 0.6719 0.1114 C 0 0 0 0 0 0 6.3247 2.0141 -0.2402 C 0 0 0 0 0 0 7.6457 2.5038 -0.2195 C 0 0 0 0 0 0 8.7250 1.6592 0.1423 C 0 0 0 0 0 0 8.4449 0.3132 0.4752 C 0 0 0 0 0 0 7.1240 -0.1752 0.4558 C 0 0 0 0 0 0 10.1465 2.1338 0.1871 C 0 0 0 0 0 0 11.0789 1.3816 0.4858 O 0 0 0 0 0 0 10.4835 3.6185 -0.1193 C 0 0 0 0 0 0 10.2825 4.0308 -1.2659 O 0 0 0 0 0 0 11.0138 4.5099 0.9630 C 0 0 0 0 0 0 11.2434 4.0544 2.2866 C 0 0 0 0 0 0 11.7358 4.9327 3.2719 C 0 0 0 0 0 0 12.0050 6.2757 2.9514 C 0 0 0 0 0 0 11.7827 6.7412 1.6428 C 0 0 0 0 0 0 11.2908 5.8641 0.6566 C 0 0 0 0 0 0 -5.9356 6.9724 1.8250 H 0 0 0 0 0 0 -6.8844 5.5574 2.2770 H 0 0 0 0 0 0 -6.3085 6.6663 3.5211 H 0 0 0 0 0 0 -4.8968 4.6013 3.4711 H 0 0 0 0 0 0 -3.9441 6.0216 3.0174 H 0 0 0 0 0 0 -3.8069 3.5811 -0.7318 H 0 0 0 0 0 0 -1.8319 2.1242 -1.0981 H 0 0 0 0 0 0 -0.6510 2.7027 3.0045 H 0 0 0 0 0 0 -2.5975 4.1457 3.3806 H 0 0 0 0 0 0 -0.9189 -0.5042 0.6024 H 0 0 0 0 0 0 0.2354 6.1474 0.6659 H 0 0 0 0 0 0 1.8974 5.9051 1.1473 H 0 0 0 0 0 0 2.5403 5.6317 -1.2970 H 0 0 0 0 0 0 0.8525 5.8708 -1.7528 H 0 0 0 0 0 0 1.7622 7.1853 -1.0117 H 0 0 0 0 0 0 4.0581 1.9483 0.6098 H 0 0 0 0 0 0 5.5288 2.6813 -0.5403 H 0 0 0 0 0 0 7.8056 3.5356 -0.4985 H 0 0 0 0 0 0 9.2466 -0.3606 0.7467 H 0 0 0 0 0 0 6.9321 -1.2098 0.7070 H 0 0 0 0 0 0 11.0549 3.0294 2.5728 H 0 0 0 0 0 0 11.9102 4.5737 4.2764 H 0 0 0 0 0 0 12.3843 6.9477 3.7080 H 0 0 0 0 0 0 11.9909 7.7719 1.3934 H 0 0 0 0 0 0 11.1276 6.2408 -0.3442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 48 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 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 49 1 0 0 0 18 50 1 0 0 0 19 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 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 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01946400 > 72.3449 > 5.72437e-05 > 1 $$$$ ZINC01953567 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 19.8701 -6.2755 0.0334 C 0 0 0 0 0 0 18.8967 -7.4142 -0.2909 C 0 0 0 0 0 0 17.4800 -6.9072 -0.5853 C 0 0 0 0 0 0 16.6420 -8.0125 -0.8747 O 0 0 0 0 0 0 15.3421 -7.8065 -1.1654 C 0 0 0 0 0 0 14.8386 -6.6794 -1.1927 O 0 0 0 0 0 0 14.5823 -9.0782 -1.4476 C 0 0 0 0 0 0 15.2548 -10.3205 -1.3029 C 0 0 0 0 0 0 14.6004 -11.5415 -1.5405 C 0 0 0 0 0 0 13.2517 -11.5462 -1.9234 C 0 0 0 0 0 0 12.5625 -10.3318 -2.0752 C 0 0 0 0 0 0 13.2091 -9.0882 -1.8564 C 0 0 0 0 0 0 12.5003 -7.8559 -2.0031 N 0 0 0 0 0 0 11.3769 -7.5605 -2.6789 C 0 0 0 0 0 0 10.6478 -8.3754 -3.2415 O 0 0 0 0 0 0 10.9907 -6.1106 -2.6396 C 0 0 0 0 0 0 11.9687 -5.0890 -2.6503 C 0 0 0 0 0 0 11.5767 -3.7375 -2.6330 C 0 0 0 0 0 0 10.2114 -3.3970 -2.6104 C 0 0 0 0 0 0 9.2220 -4.4065 -2.5994 C 0 0 0 0 0 0 9.6243 -5.7566 -2.6330 C 0 0 0 0 0 0 7.8976 -4.1439 -2.6148 N 0 0 0 0 0 0 7.2195 -2.9681 -2.2820 C 0 0 0 0 0 0 6.0972 -2.5078 -2.8373 C 0 0 0 0 0 0 5.7023 -1.2925 -2.1664 C 0 0 0 0 0 0 4.7426 -0.5610 -2.4108 O 0 0 0 0 0 0 6.6150 -1.1066 -1.1984 N 0 0 0 0 0 0 7.5541 -2.0691 -1.1901 C 0 0 0 0 0 0 8.4939 -2.1436 -0.3995 O 0 0 0 0 0 0 6.5932 0.0210 -0.2602 C 0 0 0 0 0 0 7.4107 1.2118 -0.7873 C 0 0 0 0 0 0 7.3945 2.3772 0.1810 C 0 0 0 0 0 0 8.3702 2.4676 1.1956 C 0 0 0 0 0 0 8.3520 3.5480 2.0992 C 0 0 0 0 0 0 7.3578 4.5398 1.9921 C 0 0 0 0 0 0 6.3806 4.4501 0.9818 C 0 0 0 0 0 0 6.3980 3.3701 0.0779 C 0 0 0 0 0 0 5.2451 -3.2432 -4.1488 Cl 0 0 0 0 0 0 20.8684 -6.6634 0.2385 H 0 0 0 0 0 0 19.9509 -5.5759 -0.7993 H 0 0 0 0 0 0 19.5451 -5.7160 0.9112 H 0 0 0 0 0 0 18.8665 -8.1136 0.5455 H 0 0 0 0 0 0 19.2685 -7.9748 -1.1494 H 0 0 0 0 0 0 17.4924 -6.2212 -1.4337 H 0 0 0 0 0 0 17.0873 -6.3612 0.2740 H 0 0 0 0 0 0 16.2911 -10.3635 -1.0009 H 0 0 0 0 0 0 15.1325 -12.4748 -1.4226 H 0 0 0 0 0 0 12.7401 -12.4815 -2.0990 H 0 0 0 0 0 0 11.5220 -10.3885 -2.3556 H 0 0 0 0 0 0 12.9715 -7.0478 -1.6164 H 0 0 0 0 0 0 13.0227 -5.3266 -2.6854 H 0 0 0 0 0 0 12.3242 -2.9576 -2.6437 H 0 0 0 0 0 0 9.9436 -2.3518 -2.6139 H 0 0 0 0 0 0 8.8830 -6.5437 -2.6421 H 0 0 0 0 0 0 7.3368 -4.8706 -3.0362 H 0 0 0 0 0 0 6.9838 -0.2957 0.7089 H 0 0 0 0 0 0 5.5634 0.3330 -0.0751 H 0 0 0 0 0 0 7.0183 1.5450 -1.7493 H 0 0 0 0 0 0 8.4455 0.9135 -0.9627 H 0 0 0 0 0 0 9.1331 1.7073 1.2859 H 0 0 0 0 0 0 9.1002 3.6144 2.8756 H 0 0 0 0 0 0 7.3435 5.3679 2.6858 H 0 0 0 0 0 0 5.6160 5.2090 0.9007 H 0 0 0 0 0 0 5.6425 3.3051 -0.6923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 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 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01953567 > 40.2058 > 8.91274e-05 > 1 $$$$ ZINC01953569 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 17.5434 -6.6864 0.9103 C 0 0 0 0 0 0 17.5156 -6.9419 -0.6038 C 0 0 0 0 0 0 18.9017 -7.3059 -1.1491 C 0 0 0 0 0 0 16.6410 -8.0269 -0.8870 O 0 0 0 0 0 0 15.3370 -7.8171 -1.1859 C 0 0 0 0 0 0 14.8310 -6.6913 -1.2146 O 0 0 0 0 0 0 14.5780 -9.0892 -1.4692 C 0 0 0 0 0 0 15.2516 -10.3311 -1.3266 C 0 0 0 0 0 0 14.5983 -11.5524 -1.5654 C 0 0 0 0 0 0 13.2494 -11.5580 -1.9475 C 0 0 0 0 0 0 12.5589 -10.3441 -2.0972 C 0 0 0 0 0 0 13.2044 -9.1001 -1.8769 C 0 0 0 0 0 0 12.4945 -7.8682 -2.0212 N 0 0 0 0 0 0 11.3678 -7.5728 -2.6914 C 0 0 0 0 0 0 10.6354 -8.3875 -3.2499 O 0 0 0 0 0 0 10.9825 -6.1226 -2.6507 C 0 0 0 0 0 0 11.9610 -5.1015 -2.6659 C 0 0 0 0 0 0 11.5698 -3.7498 -2.6468 C 0 0 0 0 0 0 10.2048 -3.4086 -2.6179 C 0 0 0 0 0 0 9.2149 -4.4176 -2.6023 C 0 0 0 0 0 0 9.6164 -5.7679 -2.6377 C 0 0 0 0 0 0 7.8906 -4.1543 -2.6114 N 0 0 0 0 0 0 7.2148 -2.9781 -2.2755 C 0 0 0 0 0 0 6.0901 -2.5171 -2.8258 C 0 0 0 0 0 0 5.6991 -1.3016 -2.1530 C 0 0 0 0 0 0 4.7386 -0.5696 -2.3930 O 0 0 0 0 0 0 6.6163 -1.1163 -1.1892 N 0 0 0 0 0 0 7.5548 -2.0793 -1.1853 C 0 0 0 0 0 0 8.4982 -2.1543 -0.3989 O 0 0 0 0 0 0 6.5994 0.0114 -0.2510 C 0 0 0 0 0 0 7.4153 1.2016 -0.7818 C 0 0 0 0 0 0 7.4043 2.3671 0.1865 C 0 0 0 0 0 0 8.3848 2.4570 1.1965 C 0 0 0 0 0 0 8.3713 3.5374 2.1001 C 0 0 0 0 0 0 7.3772 4.5298 1.9977 C 0 0 0 0 0 0 6.3952 4.4406 0.9920 C 0 0 0 0 0 0 6.4078 3.3606 0.0880 C 0 0 0 0 0 0 5.2317 -3.2521 -4.1333 Cl 0 0 0 0 0 0 18.2221 -5.8697 1.1571 H 0 0 0 0 0 0 16.5548 -6.4131 1.2804 H 0 0 0 0 0 0 17.8713 -7.5711 1.4569 H 0 0 0 0 0 0 17.1811 -6.0375 -1.1149 H 0 0 0 0 0 0 18.8641 -7.4786 -2.2251 H 0 0 0 0 0 0 19.6175 -6.5035 -0.9691 H 0 0 0 0 0 0 19.2884 -8.2111 -0.6800 H 0 0 0 0 0 0 16.2883 -10.3738 -1.0255 H 0 0 0 0 0 0 15.1314 -12.4853 -1.4491 H 0 0 0 0 0 0 12.7386 -12.4935 -2.1242 H 0 0 0 0 0 0 11.5183 -10.4016 -2.3771 H 0 0 0 0 0 0 12.9677 -7.0602 -1.6367 H 0 0 0 0 0 0 13.0147 -5.3397 -2.7058 H 0 0 0 0 0 0 12.3177 -2.9703 -2.6611 H 0 0 0 0 0 0 9.9376 -2.3633 -2.6202 H 0 0 0 0 0 0 8.8746 -6.5546 -2.6432 H 0 0 0 0 0 0 7.3275 -4.8807 -3.0302 H 0 0 0 0 0 0 6.9943 -0.3055 0.7163 H 0 0 0 0 0 0 5.5707 0.3240 -0.0612 H 0 0 0 0 0 0 7.0187 1.5352 -1.7421 H 0 0 0 0 0 0 8.4491 0.9028 -0.9620 H 0 0 0 0 0 0 9.1476 1.6963 1.2832 H 0 0 0 0 0 0 9.1232 3.6035 2.8730 H 0 0 0 0 0 0 7.3666 5.3579 2.6914 H 0 0 0 0 0 0 5.6306 5.1999 0.9144 H 0 0 0 0 0 0 5.6487 3.2959 -0.6786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 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 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01953569 > 39.9185 > 0.000100379 > 1 $$$$ ZINC01953579 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.6590 5.2325 -14.4319 C 0 0 0 0 0 0 -9.4370 6.1571 -14.3977 C 0 0 0 0 0 0 -8.4968 5.8415 -13.2285 C 0 0 0 0 0 0 -7.3964 6.7335 -13.2638 O 0 0 0 0 0 0 -6.4337 6.6429 -12.3249 C 0 0 0 0 0 0 -6.4640 5.8026 -11.4204 O 0 0 0 0 0 0 -5.3337 7.6603 -12.4948 C 0 0 0 0 0 0 -5.3330 8.4743 -13.6580 C 0 0 0 0 0 0 -4.3282 9.4307 -13.8834 C 0 0 0 0 0 0 -3.2962 9.5902 -12.9479 C 0 0 0 0 0 0 -3.2734 8.7994 -11.7872 C 0 0 0 0 0 0 -4.2846 7.8363 -11.5347 C 0 0 0 0 0 0 -4.2678 7.0310 -10.3536 N 0 0 0 0 0 0 -3.4964 7.0695 -9.2539 C 0 0 0 0 0 0 -2.6569 7.9319 -9.0029 O 0 0 0 0 0 0 -3.8104 6.0072 -8.2391 C 0 0 0 0 0 0 -4.2864 4.7333 -8.6295 C 0 0 0 0 0 0 -4.5684 3.7565 -7.6566 C 0 0 0 0 0 0 -4.3625 4.0357 -6.2929 C 0 0 0 0 0 0 -3.8521 5.2905 -5.8884 C 0 0 0 0 0 0 -3.5915 6.2688 -6.8689 C 0 0 0 0 0 0 -3.6480 5.6248 -4.5960 N 0 0 0 0 0 0 -3.5587 4.8024 -3.4699 C 0 0 0 0 0 0 -3.9984 5.0764 -2.2409 C 0 0 0 0 0 0 -3.6694 3.9769 -1.3664 C 0 0 0 0 0 0 -3.9477 3.8412 -0.1738 O 0 0 0 0 0 0 -2.9857 3.1070 -2.1277 N 0 0 0 0 0 0 -2.8795 3.5198 -3.4029 C 0 0 0 0 0 0 -2.3052 2.9136 -4.3075 O 0 0 0 0 0 0 -2.5940 1.7708 -1.6756 C 0 0 0 0 0 0 -3.6695 0.7333 -1.9509 C 0 0 0 0 0 0 -4.6920 0.5079 -1.0059 C 0 0 0 0 0 0 -5.7020 -0.4375 -1.2694 C 0 0 0 0 0 0 -5.6951 -1.1575 -2.4800 C 0 0 0 0 0 0 -4.6790 -0.9296 -3.4283 C 0 0 0 0 0 0 -3.6686 0.0156 -3.1651 C 0 0 0 0 0 0 -4.8369 6.5110 -1.7656 Cl 0 0 0 0 0 0 -11.3098 5.4784 -15.2715 H 0 0 0 0 0 0 -10.3617 4.1886 -14.5375 H 0 0 0 0 0 0 -11.2480 5.3226 -13.5185 H 0 0 0 0 0 0 -9.7693 7.1936 -14.3280 H 0 0 0 0 0 0 -8.8909 6.0701 -15.3378 H 0 0 0 0 0 0 -8.1402 4.8126 -13.2968 H 0 0 0 0 0 0 -9.0253 5.9447 -12.2795 H 0 0 0 0 0 0 -6.1040 8.3773 -14.4086 H 0 0 0 0 0 0 -4.3469 10.0383 -14.7771 H 0 0 0 0 0 0 -2.5171 10.3193 -13.1178 H 0 0 0 0 0 0 -2.4524 8.9578 -11.1057 H 0 0 0 0 0 0 -4.9782 6.3098 -10.3288 H 0 0 0 0 0 0 -4.4371 4.4886 -9.6717 H 0 0 0 0 0 0 -4.9406 2.7870 -7.9546 H 0 0 0 0 0 0 -4.6017 3.2690 -5.5719 H 0 0 0 0 0 0 -3.2078 7.2370 -6.5784 H 0 0 0 0 0 0 -3.6832 6.6172 -4.4135 H 0 0 0 0 0 0 -2.3677 1.7813 -0.6076 H 0 0 0 0 0 0 -1.6666 1.4691 -2.1661 H 0 0 0 0 0 0 -4.7059 1.0634 -0.0781 H 0 0 0 0 0 0 -6.4827 -0.6088 -0.5425 H 0 0 0 0 0 0 -6.4699 -1.8828 -2.6817 H 0 0 0 0 0 0 -4.6742 -1.4783 -4.3589 H 0 0 0 0 0 0 -2.8958 0.1936 -3.9003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 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 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01953579 > 31.1821 > 8.23014e-05 > 1 $$$$ ZINC01953581 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.6902 6.5545 -12.4252 C 0 0 0 0 0 0 -8.5534 5.9212 -13.2407 C 0 0 0 0 0 0 -8.9601 5.6796 -14.6993 C 0 0 0 0 0 0 -7.4286 6.7912 -13.2440 O 0 0 0 0 0 0 -6.4478 6.6727 -12.3181 C 0 0 0 0 0 0 -6.4744 5.8266 -11.4190 O 0 0 0 0 0 0 -5.3362 7.6760 -12.4961 C 0 0 0 0 0 0 -5.3339 8.4900 -13.6593 C 0 0 0 0 0 0 -4.3186 9.4334 -13.8922 C 0 0 0 0 0 0 -3.2774 9.5794 -12.9646 C 0 0 0 0 0 0 -3.2561 8.7883 -11.8041 C 0 0 0 0 0 0 -4.2778 7.8386 -11.5440 C 0 0 0 0 0 0 -4.2626 7.0332 -10.3630 N 0 0 0 0 0 0 -3.4875 7.0670 -9.2658 C 0 0 0 0 0 0 -2.6411 7.9237 -9.0183 O 0 0 0 0 0 0 -3.8062 6.0079 -8.2490 C 0 0 0 0 0 0 -4.2947 4.7379 -8.6366 C 0 0 0 0 0 0 -4.5810 3.7641 -7.6618 C 0 0 0 0 0 0 -4.3674 4.0425 -6.2992 C 0 0 0 0 0 0 -3.8448 5.2933 -5.8977 C 0 0 0 0 0 0 -3.5797 6.2686 -6.8798 C 0 0 0 0 0 0 -3.6328 5.6268 -4.6063 N 0 0 0 0 0 0 -3.5466 4.8045 -3.4798 C 0 0 0 0 0 0 -3.9797 5.0833 -2.2496 C 0 0 0 0 0 0 -3.6571 3.9817 -1.3753 C 0 0 0 0 0 0 -3.9323 3.8493 -0.1816 O 0 0 0 0 0 0 -2.9836 3.1053 -2.1383 N 0 0 0 0 0 0 -2.8783 3.5161 -3.4142 C 0 0 0 0 0 0 -2.3124 2.9043 -4.3203 O 0 0 0 0 0 0 -2.6019 1.7661 -1.6865 C 0 0 0 0 0 0 -3.6875 0.7378 -1.9568 C 0 0 0 0 0 0 -4.7081 0.5220 -1.0077 C 0 0 0 0 0 0 -5.7274 -0.4148 -1.2666 C 0 0 0 0 0 0 -5.7315 -1.1355 -2.4767 C 0 0 0 0 0 0 -4.7172 -0.9171 -3.4292 C 0 0 0 0 0 0 -3.6977 0.0194 -3.1706 C 0 0 0 0 0 0 -4.8040 6.5254 -1.7725 Cl 0 0 0 0 0 0 -9.9799 7.5234 -12.8329 H 0 0 0 0 0 0 -10.5731 5.9150 -12.4219 H 0 0 0 0 0 0 -9.3919 6.7052 -11.3872 H 0 0 0 0 0 0 -8.2900 4.9572 -12.8019 H 0 0 0 0 0 0 -8.1438 5.2251 -15.2614 H 0 0 0 0 0 0 -9.8168 5.0082 -14.7618 H 0 0 0 0 0 0 -9.2284 6.6121 -15.1969 H 0 0 0 0 0 0 -6.1116 8.4025 -14.4040 H 0 0 0 0 0 0 -4.3362 10.0411 -14.7858 H 0 0 0 0 0 0 -2.4903 10.2983 -13.1405 H 0 0 0 0 0 0 -2.4278 8.9354 -11.1287 H 0 0 0 0 0 0 -4.9788 6.3178 -10.3356 H 0 0 0 0 0 0 -4.4517 4.4938 -9.6780 H 0 0 0 0 0 0 -4.9627 2.7977 -7.9578 H 0 0 0 0 0 0 -4.6103 3.2784 -5.5767 H 0 0 0 0 0 0 -3.1867 7.2338 -6.5916 H 0 0 0 0 0 0 -3.6585 6.6197 -4.4246 H 0 0 0 0 0 0 -2.3715 1.7756 -0.6194 H 0 0 0 0 0 0 -1.6790 1.4559 -2.1803 H 0 0 0 0 0 0 -4.7135 1.0781 -0.0802 H 0 0 0 0 0 0 -6.5067 -0.5788 -0.5365 H 0 0 0 0 0 0 -6.5134 -1.8542 -2.6749 H 0 0 0 0 0 0 -4.7209 -1.4664 -4.3594 H 0 0 0 0 0 0 -2.9262 0.1903 -3.9090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 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 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC01953581 > 30.8923 > 7.55287e-05 > 1 $$$$ ZINC01953583 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -11.5452 5.4335 -15.6605 C 0 0 0 0 0 0 -10.6069 5.1359 -14.4846 C 0 0 0 0 0 0 -9.3944 6.0768 -14.4441 C 0 0 0 0 0 0 -8.4590 5.7756 -13.2667 C 0 0 0 0 0 0 -7.3684 6.6801 -13.2950 O 0 0 0 0 0 0 -6.4123 6.6022 -12.3484 C 0 0 0 0 0 0 -6.4403 5.7633 -11.4425 O 0 0 0 0 0 0 -5.3226 7.6316 -12.5117 C 0 0 0 0 0 0 -5.3219 8.4434 -13.6765 C 0 0 0 0 0 0 -4.3263 9.4107 -13.8958 C 0 0 0 0 0 0 -3.3036 9.5837 -12.9525 C 0 0 0 0 0 0 -3.2811 8.7954 -11.7901 C 0 0 0 0 0 0 -4.2832 7.8215 -11.5437 C 0 0 0 0 0 0 -4.2668 7.0187 -10.3608 N 0 0 0 0 0 0 -3.5050 7.0686 -9.2548 C 0 0 0 0 0 0 -2.6781 7.9416 -8.9986 O 0 0 0 0 0 0 -3.8148 6.0047 -8.2404 C 0 0 0 0 0 0 -4.2723 4.7244 -8.6321 C 0 0 0 0 0 0 -4.5507 3.7462 -7.6595 C 0 0 0 0 0 0 -4.3598 4.0307 -6.2947 C 0 0 0 0 0 0 -3.8680 5.2923 -5.8886 C 0 0 0 0 0 0 -3.6108 6.2717 -6.8689 C 0 0 0 0 0 0 -3.6789 5.6318 -4.5952 N 0 0 0 0 0 0 -3.5892 4.8128 -3.4667 C 0 0 0 0 0 0 -4.0427 5.0840 -2.2421 C 0 0 0 0 0 0 -3.7080 3.9903 -1.3624 C 0 0 0 0 0 0 -3.9947 3.8536 -0.1719 O 0 0 0 0 0 0 -3.0075 3.1271 -2.1160 N 0 0 0 0 0 0 -2.8953 3.5385 -3.3912 C 0 0 0 0 0 0 -2.3061 2.9374 -4.2895 O 0 0 0 0 0 0 -2.6036 1.7966 -1.6577 C 0 0 0 0 0 0 -3.6642 0.7457 -1.9400 C 0 0 0 0 0 0 -4.6920 0.5100 -1.0035 C 0 0 0 0 0 0 -5.6883 -0.4480 -1.2736 C 0 0 0 0 0 0 -5.6623 -1.1703 -2.4825 C 0 0 0 0 0 0 -4.6408 -0.9322 -3.4225 C 0 0 0 0 0 0 -3.6442 0.0256 -3.1527 C 0 0 0 0 0 0 -4.9023 6.5093 -1.7770 Cl 0 0 0 0 0 0 -11.9381 6.4494 -15.6069 H 0 0 0 0 0 0 -11.0308 5.3233 -16.6158 H 0 0 0 0 0 0 -12.3953 4.7504 -15.6627 H 0 0 0 0 0 0 -10.2660 4.1016 -14.5499 H 0 0 0 0 0 0 -11.1648 5.2170 -13.5505 H 0 0 0 0 0 0 -9.7357 7.1107 -14.3774 H 0 0 0 0 0 0 -8.8362 5.9946 -15.3777 H 0 0 0 0 0 0 -8.0901 4.7506 -13.3295 H 0 0 0 0 0 0 -8.9962 5.8749 -12.3221 H 0 0 0 0 0 0 -6.0858 8.3362 -14.4329 H 0 0 0 0 0 0 -4.3448 10.0162 -14.7909 H 0 0 0 0 0 0 -2.5315 10.3213 -13.1178 H 0 0 0 0 0 0 -2.4673 8.9644 -11.1024 H 0 0 0 0 0 0 -4.9688 6.2892 -10.3403 H 0 0 0 0 0 0 -4.4111 4.4758 -9.6750 H 0 0 0 0 0 0 -4.9087 2.7717 -7.9586 H 0 0 0 0 0 0 -4.5959 3.2626 -5.5741 H 0 0 0 0 0 0 -3.2412 7.2451 -6.5773 H 0 0 0 0 0 0 -3.7275 6.6241 -4.4152 H 0 0 0 0 0 0 -2.3866 1.8120 -0.5879 H 0 0 0 0 0 0 -1.6684 1.5051 -2.1397 H 0 0 0 0 0 0 -4.7206 1.0672 -0.0771 H 0 0 0 0 0 0 -6.4732 -0.6271 -0.5531 H 0 0 0 0 0 0 -6.4265 -1.9054 -2.6893 H 0 0 0 0 0 0 -4.6214 -1.4828 -4.3518 H 0 0 0 0 0 0 -2.8672 0.2113 -3.8816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 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 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC01953583 > 33.2005 > 9.61439e-05 > 1 $$$$ ZINC01961053 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.3132 7.7447 2.6488 C 0 0 0 0 0 0 -0.1228 6.2909 2.2680 C 0 0 0 0 0 0 -0.2134 5.8944 0.9183 C 0 0 0 0 0 0 -0.0420 4.5420 0.5652 C 0 0 0 0 0 0 0.2266 3.5772 1.5581 C 0 0 0 0 0 0 0.3328 3.9756 2.9090 C 0 0 0 0 0 0 0.1491 5.3280 3.2611 C 0 0 0 0 0 0 0.6056 3.0522 3.8858 O 0 0 0 0 0 0 1.9137 2.8104 4.2427 C 0 0 0 0 0 0 2.9813 3.4370 3.6947 C 0 0 0 0 0 0 4.2881 3.1984 4.0438 O 0 0 0 0 0 0 4.5624 2.2646 5.0166 C 0 0 0 0 0 0 5.9067 2.0319 5.3678 C 0 0 0 0 0 0 6.2504 1.0877 6.3563 C 0 0 0 0 0 0 5.2156 0.3658 7.0012 C 0 0 0 0 0 0 3.8689 0.5924 6.6561 C 0 0 0 0 0 0 3.5369 1.5405 5.6648 C 0 0 0 0 0 0 2.1242 1.7928 5.2881 C 0 0 0 0 0 0 1.1881 1.1878 5.8141 O 0 0 0 0 0 0 7.5916 0.9316 6.6294 O 0 0 0 0 0 0 7.9697 -0.0162 7.6292 C 0 0 0 0 0 0 9.4932 -0.0327 7.7781 C 0 0 0 0 0 0 10.0119 -0.8276 8.5589 O 0 0 0 0 0 0 10.1649 0.8440 7.0122 N 0 0 0 0 0 0 11.5605 1.0858 6.8984 C 0 0 0 0 0 0 11.9908 1.8661 5.8038 C 0 0 0 0 0 0 13.3565 2.1594 5.6268 C 0 0 0 0 0 0 14.3106 1.6756 6.5453 C 0 0 0 0 0 0 13.8861 0.9118 7.6484 C 0 0 0 0 0 0 12.5208 0.6167 7.8275 C 0 0 0 0 0 0 15.6444 1.9538 6.3931 O 0 0 0 0 0 0 16.2491 1.5522 5.2296 C 0 0 0 0 0 0 16.9098 2.5075 4.4321 C 0 0 0 0 0 0 17.5433 2.1171 3.2358 C 0 0 0 0 0 0 17.5218 0.7666 2.8357 C 0 0 0 0 0 0 16.8691 -0.1931 3.6338 C 0 0 0 0 0 0 16.2363 0.1981 4.8301 C 0 0 0 0 0 0 0.4026 2.1207 1.1753 C 0 0 0 0 0 0 0.6408 8.2711 2.6148 H 0 0 0 0 0 0 -0.7198 7.8339 3.6566 H 0 0 0 0 0 0 -1.0034 8.2390 1.9644 H 0 0 0 0 0 0 -0.4200 6.6242 0.1484 H 0 0 0 0 0 0 -0.1212 4.2500 -0.4720 H 0 0 0 0 0 0 0.2212 5.6202 4.2985 H 0 0 0 0 0 0 2.9172 4.1905 2.9236 H 0 0 0 0 0 0 6.6857 2.5887 4.8686 H 0 0 0 0 0 0 5.4237 -0.3685 7.7648 H 0 0 0 0 0 0 3.0877 0.0355 7.1552 H 0 0 0 0 0 0 7.5312 0.2441 8.5937 H 0 0 0 0 0 0 7.6379 -1.0188 7.3554 H 0 0 0 0 0 0 9.5587 1.3755 6.4039 H 0 0 0 0 0 0 11.2787 2.2441 5.0851 H 0 0 0 0 0 0 13.6755 2.7539 4.7834 H 0 0 0 0 0 0 14.6124 0.5500 8.3611 H 0 0 0 0 0 0 12.2374 0.0343 8.6909 H 0 0 0 0 0 0 16.9284 3.5421 4.7417 H 0 0 0 0 0 0 18.0474 2.8537 2.6272 H 0 0 0 0 0 0 18.0086 0.4664 1.9188 H 0 0 0 0 0 0 16.8546 -1.2299 3.3308 H 0 0 0 0 0 0 15.7386 -0.5400 5.4421 H 0 0 0 0 0 0 -0.1615 1.4786 1.8526 H 0 0 0 0 0 0 0.0511 1.9303 0.1612 H 0 0 0 0 0 0 1.4543 1.8402 1.2330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 45 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 46 1 0 0 0 14 15 1 0 0 0 14 20 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 21 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 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01961053 > 24.844 > 8.42089e-05 > 1 $$$$ ZINC01962295 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 19.9654 -6.8081 -0.2685 C 0 0 0 0 0 0 19.0111 -6.3651 -1.3810 C 0 0 0 0 0 0 18.1632 -5.3430 -0.8872 O 0 0 0 0 0 0 17.2375 -4.7996 -1.7009 C 0 0 0 0 0 0 17.0772 -5.1437 -2.8734 O 0 0 0 0 0 0 16.4261 -3.7385 -1.0360 C 0 0 0 0 0 0 15.4158 -3.0777 -1.7691 C 0 0 0 0 0 0 14.6338 -2.0715 -1.1695 C 0 0 0 0 0 0 14.8467 -1.7004 0.1744 C 0 0 0 0 0 0 15.8537 -2.3640 0.9151 C 0 0 0 0 0 0 16.6353 -3.3704 0.3141 C 0 0 0 0 0 0 14.0081 -0.6820 0.7038 N 0 0 0 0 0 0 14.0678 -0.0168 1.8703 C 0 0 0 0 0 0 14.9210 -0.1877 2.7382 O 0 0 0 0 0 0 12.9755 1.0324 2.0934 C 0 0 0 0 0 0 12.1194 1.0909 0.9512 O 0 0 0 0 0 0 11.0705 1.9837 0.9704 C 0 0 0 0 0 0 10.7829 2.8536 2.0513 C 0 0 0 0 0 0 9.6864 3.7350 1.9822 C 0 0 0 0 0 0 8.8634 3.7605 0.8359 C 0 0 0 0 0 0 9.1430 2.8965 -0.2465 C 0 0 0 0 0 0 10.2416 2.0181 -0.1691 C 0 0 0 0 0 0 8.3695 2.8853 -1.3844 O 0 0 0 0 0 0 7.2953 3.7366 -1.4726 C 0 0 0 0 0 0 6.9259 4.6090 -0.5053 C 0 0 0 0 0 0 7.7042 4.6818 0.7450 C 0 0 0 0 0 0 7.4108 5.4578 1.6563 O 0 0 0 0 0 0 5.8473 5.4604 -0.5991 O 0 0 0 0 0 0 5.0762 5.4504 -1.7322 C 0 0 0 0 0 0 5.3875 6.3114 -2.8033 C 0 0 0 0 0 0 4.6008 6.2995 -3.9714 C 0 0 0 0 0 0 3.4955 5.4294 -4.0701 C 0 0 0 0 0 0 2.7052 5.4117 -5.2379 C 0 0 0 0 0 0 1.6008 4.5423 -5.3302 C 0 0 0 0 0 0 1.2822 3.6889 -4.2560 C 0 0 0 0 0 0 2.0676 3.7024 -3.0868 C 0 0 0 0 0 0 3.1752 4.5699 -2.9892 C 0 0 0 0 0 0 3.9659 4.5871 -1.8220 C 0 0 0 0 0 0 19.4145 -7.1940 0.5896 H 0 0 0 0 0 0 20.6317 -7.5958 -0.6202 H 0 0 0 0 0 0 20.5816 -5.9762 0.0734 H 0 0 0 0 0 0 18.4121 -7.2106 -1.7225 H 0 0 0 0 0 0 19.5768 -5.9955 -2.2376 H 0 0 0 0 0 0 15.2362 -3.3426 -2.8019 H 0 0 0 0 0 0 13.8694 -1.5854 -1.7581 H 0 0 0 0 0 0 16.0476 -2.1256 1.9496 H 0 0 0 0 0 0 17.3965 -3.8551 0.9083 H 0 0 0 0 0 0 13.2483 -0.3695 0.1166 H 0 0 0 0 0 0 13.4534 1.9977 2.2671 H 0 0 0 0 0 0 12.4106 0.7584 2.9857 H 0 0 0 0 0 0 11.3856 2.8678 2.9469 H 0 0 0 0 0 0 9.4767 4.3944 2.8135 H 0 0 0 0 0 0 10.4499 1.3602 -0.9998 H 0 0 0 0 0 0 6.7840 3.6173 -2.4163 H 0 0 0 0 0 0 6.2318 6.9809 -2.7277 H 0 0 0 0 0 0 4.8485 6.9618 -4.7879 H 0 0 0 0 0 0 2.9407 6.0639 -6.0663 H 0 0 0 0 0 0 0.9965 4.5314 -6.2259 H 0 0 0 0 0 0 0.4338 3.0238 -4.3282 H 0 0 0 0 0 0 1.8147 3.0451 -2.2675 H 0 0 0 0 0 0 3.7279 3.9386 -0.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 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 23 1 0 0 0 22 53 1 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 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 M END > ZINC01962295 > 26.9476 > 6.68845e-05 > 1 $$$$ ZINC01962964 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.5574 -1.0916 -4.5497 C 0 0 0 0 0 0 0.6278 -0.1441 -4.7633 C 0 0 0 0 0 0 0.9313 0.6725 -3.5222 C 0 0 0 0 0 0 1.8318 0.1815 -2.5539 C 0 0 0 0 0 0 2.1085 0.9372 -1.3981 C 0 0 0 0 0 0 1.4898 2.1888 -1.2077 C 0 0 0 0 0 0 0.5804 2.6751 -2.1679 C 0 0 0 0 0 0 0.3033 1.9199 -3.3239 C 0 0 0 0 0 0 1.7630 2.9262 -0.0851 O 0 0 0 0 0 0 2.8013 3.8310 -0.1047 C 0 0 0 0 0 0 3.5966 4.0555 -1.1771 C 0 0 0 0 0 0 4.6333 4.9562 -1.2029 O 0 0 0 0 0 0 4.9068 5.6967 -0.0759 C 0 0 0 0 0 0 5.9724 6.6172 -0.1160 C 0 0 0 0 0 0 6.3007 7.4040 1.0064 C 0 0 0 0 0 0 5.5372 7.2570 2.1910 C 0 0 0 0 0 0 4.4700 6.3390 2.2397 C 0 0 0 0 0 0 4.1506 5.5565 1.1093 C 0 0 0 0 0 0 3.0301 4.5846 1.1417 C 0 0 0 0 0 0 2.3360 4.4186 2.1465 O 0 0 0 0 0 0 7.3591 8.2749 0.8690 O 0 0 0 0 0 0 7.7117 9.0888 1.9889 C 0 0 0 0 0 0 8.9028 9.9801 1.6277 C 0 0 0 0 0 0 9.3798 10.7210 2.4843 O 0 0 0 0 0 0 9.3520 9.8715 0.3656 N 0 0 0 0 0 0 10.4235 10.5346 -0.2915 C 0 0 0 0 0 0 10.8266 10.0203 -1.5426 C 0 0 0 0 0 0 11.8737 10.6270 -2.2625 C 0 0 0 0 0 0 12.5311 11.7570 -1.7419 C 0 0 0 0 0 0 12.1228 12.2868 -0.5003 C 0 0 0 0 0 0 11.0766 11.6813 0.2223 C 0 0 0 0 0 0 13.5429 12.3352 -2.4648 O 0 0 0 0 0 0 14.7577 12.4966 -1.8489 C 0 0 0 0 0 0 15.4534 11.3941 -1.3068 C 0 0 0 0 0 0 16.7028 11.5822 -0.6838 C 0 0 0 0 0 0 17.2638 12.8719 -0.6056 C 0 0 0 0 0 0 16.5758 13.9726 -1.1526 C 0 0 0 0 0 0 15.3261 13.7836 -1.7751 C 0 0 0 0 0 0 -0.3580 -1.7939 -3.7398 H 0 0 0 0 0 0 -1.4621 -0.5383 -4.2959 H 0 0 0 0 0 0 -0.7619 -1.6704 -5.4506 H 0 0 0 0 0 0 0.4205 0.5291 -5.5963 H 0 0 0 0 0 0 1.5138 -0.7142 -5.0456 H 0 0 0 0 0 0 2.3090 -0.7781 -2.6914 H 0 0 0 0 0 0 2.7952 0.5578 -0.6557 H 0 0 0 0 0 0 0.0955 3.6282 -2.0157 H 0 0 0 0 0 0 -0.3967 2.2992 -4.0544 H 0 0 0 0 0 0 3.4996 3.5497 -2.1263 H 0 0 0 0 0 0 6.5463 6.7195 -1.0250 H 0 0 0 0 0 0 5.7462 7.8345 3.0789 H 0 0 0 0 0 0 3.8943 6.2354 3.1494 H 0 0 0 0 0 0 6.8771 9.7286 2.2795 H 0 0 0 0 0 0 7.9894 8.4698 2.8434 H 0 0 0 0 0 0 8.8511 9.1754 -0.1677 H 0 0 0 0 0 0 10.3393 9.1526 -1.9621 H 0 0 0 0 0 0 12.1772 10.2259 -3.2182 H 0 0 0 0 0 0 12.6138 13.1610 -0.0984 H 0 0 0 0 0 0 10.7917 12.1227 1.1650 H 0 0 0 0 0 0 15.0254 10.4041 -1.3665 H 0 0 0 0 0 0 17.2298 10.7366 -0.2665 H 0 0 0 0 0 0 18.2222 13.0165 -0.1277 H 0 0 0 0 0 0 17.0059 14.9620 -1.0960 H 0 0 0 0 0 0 14.7984 14.6267 -2.1962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 15 16 1 0 0 0 15 21 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 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01962964 > 25.0103 > 9.36714e-05 > 1 $$$$ ZINC01962970 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.6012 -7.6527 -3.9652 C 0 0 0 0 0 0 2.5832 -6.9137 -3.2538 O 0 0 0 0 0 0 2.1587 -6.0370 -2.2802 C 0 0 0 0 0 0 3.1581 -5.3379 -1.5738 C 0 0 0 0 0 0 2.8182 -4.4199 -0.5619 C 0 0 0 0 0 0 1.4656 -4.1854 -0.2499 C 0 0 0 0 0 0 0.4580 -4.8844 -0.9417 C 0 0 0 0 0 0 0.7992 -5.8034 -1.9534 C 0 0 0 0 0 0 1.1307 -3.2900 0.7321 O 0 0 0 0 0 0 0.9333 -1.9665 0.4055 C 0 0 0 0 0 0 1.0537 -1.4636 -0.8457 C 0 0 0 0 0 0 0.8581 -0.1451 -1.1770 O 0 0 0 0 0 0 0.5169 0.7512 -0.1904 C 0 0 0 0 0 0 0.3210 2.1008 -0.5437 C 0 0 0 0 0 0 -0.0300 3.0653 0.4224 C 0 0 0 0 0 0 -0.1855 2.6572 1.7704 C 0 0 0 0 0 0 0.0086 1.3098 2.1324 C 0 0 0 0 0 0 0.3599 0.3530 1.1561 C 0 0 0 0 0 0 0.5685 -1.0704 1.5182 C 0 0 0 0 0 0 0.4440 -1.4774 2.6748 O 0 0 0 0 0 0 -0.1996 4.3585 -0.0209 O 0 0 0 0 0 0 -0.5621 5.3563 0.9350 C 0 0 0 0 0 0 -0.7032 6.7132 0.2404 C 0 0 0 0 0 0 -0.9729 7.7063 0.9120 O 0 0 0 0 0 0 -0.5057 6.7122 -1.0891 N 0 0 0 0 0 0 -0.5524 7.7775 -2.0285 C 0 0 0 0 0 0 -0.0398 7.5198 -3.3181 C 0 0 0 0 0 0 -0.0593 8.5196 -4.3094 C 0 0 0 0 0 0 -0.5928 9.7903 -4.0252 C 0 0 0 0 0 0 -1.1221 10.0501 -2.7441 C 0 0 0 0 0 0 -1.1029 9.0523 -1.7505 C 0 0 0 0 0 0 -0.6078 10.7455 -5.0091 O 0 0 0 0 0 0 -0.0210 11.9546 -4.7357 C 0 0 0 0 0 0 1.3336 12.0370 -4.3460 C 0 0 0 0 0 0 1.9176 13.2902 -4.0758 C 0 0 0 0 0 0 1.1515 14.4658 -4.1998 C 0 0 0 0 0 0 -0.1979 14.3874 -4.5963 C 0 0 0 0 0 0 -0.7813 13.1336 -4.8657 C 0 0 0 0 0 0 1.0163 -8.2857 -3.2964 H 0 0 0 0 0 0 0.9309 -6.9945 -4.5195 H 0 0 0 0 0 0 2.0942 -8.3038 -4.6869 H 0 0 0 0 0 0 4.1973 -5.5126 -1.8112 H 0 0 0 0 0 0 3.5951 -3.8951 -0.0256 H 0 0 0 0 0 0 -0.5797 -4.7142 -0.6949 H 0 0 0 0 0 0 -0.0013 -6.3178 -2.4621 H 0 0 0 0 0 0 1.3167 -2.0460 -1.7161 H 0 0 0 0 0 0 0.4425 2.3987 -1.5745 H 0 0 0 0 0 0 -0.4530 3.3550 2.5497 H 0 0 0 0 0 0 -0.1127 1.0102 3.1644 H 0 0 0 0 0 0 -1.5137 5.1101 1.4085 H 0 0 0 0 0 0 0.2003 5.4425 1.7107 H 0 0 0 0 0 0 -0.2518 5.8016 -1.4447 H 0 0 0 0 0 0 0.3773 6.5534 -3.5600 H 0 0 0 0 0 0 0.3368 8.3147 -5.2930 H 0 0 0 0 0 0 -1.5444 11.0189 -2.5205 H 0 0 0 0 0 0 -1.5238 9.2912 -0.7859 H 0 0 0 0 0 0 1.9231 11.1368 -4.2512 H 0 0 0 0 0 0 2.9531 13.3485 -3.7737 H 0 0 0 0 0 0 1.5993 15.4272 -3.9927 H 0 0 0 0 0 0 -0.7861 15.2882 -4.6946 H 0 0 0 0 0 0 -1.8155 13.0725 -5.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 19 20 2 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC01962970 > 26.6115 > 8.62703e-05 > 1 $$$$ ZINC01967672 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.9162 -0.2671 2.3669 C 0 0 0 0 0 0 4.6294 -0.8085 3.0017 C 0 0 0 0 0 0 3.3821 -0.0261 2.5662 C 0 0 0 0 0 0 2.0972 -0.5703 3.2029 C 0 0 0 0 0 0 0.9953 0.1983 2.7559 O 0 0 0 0 0 0 -0.2428 -0.1041 3.1913 C 0 0 0 0 0 0 -0.4794 -1.0286 3.9718 O 0 0 0 0 0 0 -1.2932 0.7945 2.6313 C 0 0 0 0 0 0 -0.9786 1.8521 1.7455 C 0 0 0 0 0 0 -1.9927 2.6840 1.2331 C 0 0 0 0 0 0 -3.3450 2.4795 1.5947 C 0 0 0 0 0 0 -3.6588 1.4222 2.4807 C 0 0 0 0 0 0 -2.6437 0.5903 2.9914 C 0 0 0 0 0 0 -4.3744 3.3283 1.0726 N 0 0 0 0 0 0 -4.3055 4.6804 1.0589 C 0 0 0 0 0 0 -3.4017 5.3867 1.5114 O 0 0 0 0 0 0 -5.5211 5.1474 0.4382 C 0 0 0 0 0 0 -6.2436 4.0687 0.1363 C 0 0 0 0 0 0 -5.5334 2.8787 0.5385 C 0 0 0 0 0 0 -5.8896 1.7019 0.4292 O 0 0 0 0 0 0 -7.9032 3.8668 -0.4677 S 0 0 0 0 0 0 -7.6711 3.5831 -2.1933 C 0 0 0 0 0 0 -8.0806 4.5635 -3.1171 C 0 0 0 0 0 0 -7.8823 4.3630 -4.4964 C 0 0 0 0 0 0 -7.2964 3.1673 -4.9558 C 0 0 0 0 0 0 -6.9122 2.1722 -4.0347 C 0 0 0 0 0 0 -7.1014 2.3784 -2.6534 C 0 0 0 0 0 0 -5.7996 6.5021 0.3005 N 0 0 0 0 0 0 -6.1810 7.1180 -0.8348 C 0 0 0 0 0 0 -5.8244 6.6132 -2.1047 C 0 0 0 0 0 0 -6.2285 7.2852 -3.2741 C 0 0 0 0 0 0 -6.9981 8.4645 -3.1954 C 0 0 0 0 0 0 -7.3246 8.9833 -1.9237 C 0 0 0 0 0 0 -6.9106 8.3206 -0.7504 C 0 0 0 0 0 0 -7.4705 9.1492 -4.4490 C 0 0 0 0 0 0 -8.1124 10.2175 -4.3422 O 0 0 0 0 0 0 6.0856 0.7743 2.6427 H 0 0 0 0 0 0 6.7835 -0.8414 2.6941 H 0 0 0 0 0 0 5.8741 -0.3224 1.2786 H 0 0 0 0 0 0 4.7217 -0.7736 4.0881 H 0 0 0 0 0 0 4.5120 -1.8602 2.7365 H 0 0 0 0 0 0 3.2875 -0.0615 1.4800 H 0 0 0 0 0 0 3.4972 1.0255 2.8323 H 0 0 0 0 0 0 2.1635 -0.5212 4.2909 H 0 0 0 0 0 0 1.9522 -1.6164 2.9286 H 0 0 0 0 0 0 0.0426 2.0411 1.4483 H 0 0 0 0 0 0 -1.7198 3.4851 0.5602 H 0 0 0 0 0 0 -4.6824 1.2369 2.7747 H 0 0 0 0 0 0 -2.9098 -0.2123 3.6649 H 0 0 0 0 0 0 -8.5195 5.4897 -2.7715 H 0 0 0 0 0 0 -8.1684 5.1390 -5.1949 H 0 0 0 0 0 0 -7.1422 3.0197 -6.0151 H 0 0 0 0 0 0 -6.4689 1.2526 -4.3870 H 0 0 0 0 0 0 -6.8097 1.6103 -1.9529 H 0 0 0 0 0 0 -5.2420 7.0949 0.9026 H 0 0 0 0 0 0 -5.2462 5.7080 -2.2056 H 0 0 0 0 0 0 -5.9702 6.8914 -4.2469 H 0 0 0 0 0 0 -7.9064 9.8923 -1.8645 H 0 0 0 0 0 0 -7.1830 8.7330 0.2090 H 0 0 0 0 0 0 -7.2144 8.6168 -5.5523 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 49 1 0 0 0 14 19 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 28 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 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 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC01967672 > 54.3048 > 4.59366e-05 > 1 $$$$ ZINC01967673 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.8017 0.2253 4.9993 C 0 0 0 0 0 0 4.8741 -0.6064 4.1050 C 0 0 0 0 0 0 3.6098 0.1602 3.6912 C 0 0 0 0 0 0 2.6849 -0.6748 2.7968 C 0 0 0 0 0 0 1.5462 0.0954 2.4578 O 0 0 0 0 0 0 0.5953 -0.4418 1.6693 C 0 0 0 0 0 0 0.6563 -1.5881 1.2200 O 0 0 0 0 0 0 -0.5348 0.4934 1.3993 C 0 0 0 0 0 0 -0.5686 1.8017 1.9372 C 0 0 0 0 0 0 -1.6493 2.6620 1.6634 C 0 0 0 0 0 0 -2.7209 2.2362 0.8437 C 0 0 0 0 0 0 -2.6861 0.9280 0.3062 C 0 0 0 0 0 0 -1.6058 0.0680 0.5826 C 0 0 0 0 0 0 -3.8190 3.1126 0.5620 N 0 0 0 0 0 0 -3.6808 4.4000 0.1652 C 0 0 0 0 0 0 -2.6305 5.0282 0.0156 O 0 0 0 0 0 0 -5.0144 4.9168 -0.0260 C 0 0 0 0 0 0 -5.8595 3.9359 0.2901 C 0 0 0 0 0 0 -5.1203 2.7565 0.6662 C 0 0 0 0 0 0 -5.5624 1.6561 1.0080 O 0 0 0 0 0 0 -7.6256 3.8636 0.4604 S 0 0 0 0 0 0 -8.1716 3.8015 -1.2112 C 0 0 0 0 0 0 -8.9622 4.8471 -1.7235 C 0 0 0 0 0 0 -9.3781 4.8170 -3.0677 C 0 0 0 0 0 0 -9.0042 3.7433 -3.9005 C 0 0 0 0 0 0 -8.2377 2.6809 -3.3764 C 0 0 0 0 0 0 -7.8242 2.7081 -2.0296 C 0 0 0 0 0 0 -9.3991 3.7683 -5.3623 C 0 0 0 0 0 0 -5.2424 6.2335 -0.4067 N 0 0 0 0 0 0 -5.8810 6.6141 -1.5299 C 0 0 0 0 0 0 -5.8730 5.8145 -2.6950 C 0 0 0 0 0 0 -6.5306 6.2539 -3.8603 C 0 0 0 0 0 0 -7.2177 7.4863 -3.8770 C 0 0 0 0 0 0 -7.2001 8.2932 -2.7186 C 0 0 0 0 0 0 -6.5272 7.8660 -1.5562 C 0 0 0 0 0 0 -7.9743 7.9215 -5.1030 C 0 0 0 0 0 0 -8.5735 9.0194 -5.0774 O 0 0 0 0 0 0 6.1349 1.1304 4.4902 H 0 0 0 0 0 0 5.2999 0.5246 5.9201 H 0 0 0 0 0 0 6.6893 -0.3443 5.2761 H 0 0 0 0 0 0 4.5920 -1.5202 4.6299 H 0 0 0 0 0 0 5.4194 -0.9197 3.2136 H 0 0 0 0 0 0 3.8904 1.0731 3.1641 H 0 0 0 0 0 0 3.0623 0.4728 4.5813 H 0 0 0 0 0 0 2.3742 -1.5828 3.3160 H 0 0 0 0 0 0 3.2086 -0.9776 1.8887 H 0 0 0 0 0 0 0.2331 2.1637 2.5640 H 0 0 0 0 0 0 -1.6441 3.6565 2.0868 H 0 0 0 0 0 0 -3.4897 0.5704 -0.3223 H 0 0 0 0 0 0 -1.6040 -0.9272 0.1606 H 0 0 0 0 0 0 -9.2188 5.6931 -1.1035 H 0 0 0 0 0 0 -9.9393 5.6477 -3.4748 H 0 0 0 0 0 0 -7.9489 1.8550 -4.0093 H 0 0 0 0 0 0 -7.2311 1.8988 -1.6306 H 0 0 0 0 0 0 -9.0858 4.7110 -5.8159 H 0 0 0 0 0 0 -8.9322 2.9573 -5.9203 H 0 0 0 0 0 0 -10.4806 3.6858 -5.4666 H 0 0 0 0 0 0 -4.4388 6.8241 -0.2314 H 0 0 0 0 0 0 -5.3729 4.8591 -2.7162 H 0 0 0 0 0 0 -6.5440 5.6350 -4.7460 H 0 0 0 0 0 0 -7.7202 9.2404 -2.7343 H 0 0 0 0 0 0 -6.5355 8.4984 -0.6817 H 0 0 0 0 0 0 -7.9926 7.1632 -6.0985 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 50 1 0 0 0 14 19 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 29 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 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC01967673 > 51.9965 > 9.94005e-05 > 1 $$$$ ZINC01967728 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 4.3164 -0.2681 3.6449 C 0 0 0 0 0 0 3.0160 0.4662 3.3001 C 0 0 0 0 0 0 2.1033 -0.3576 2.3839 C 0 0 0 0 0 0 0.9280 0.3840 2.1114 O 0 0 0 0 0 0 -0.0218 -0.1496 1.3197 C 0 0 0 0 0 0 0.0711 -1.2666 0.8070 O 0 0 0 0 0 0 -1.1955 0.7511 1.1283 C 0 0 0 0 0 0 -1.2615 2.0325 1.7247 C 0 0 0 0 0 0 -2.3835 2.8597 1.5247 C 0 0 0 0 0 0 -3.4653 2.4263 0.7225 C 0 0 0 0 0 0 -3.3984 1.1448 0.1267 C 0 0 0 0 0 0 -2.2764 0.3184 0.3288 C 0 0 0 0 0 0 -4.6063 3.2677 0.5158 N 0 0 0 0 0 0 -4.5339 4.5745 0.1625 C 0 0 0 0 0 0 -3.5048 5.2317 -0.0021 O 0 0 0 0 0 0 -5.9045 5.0414 0.0269 C 0 0 0 0 0 0 -6.6810 4.0107 0.3376 C 0 0 0 0 0 0 -5.8845 2.8502 0.6511 C 0 0 0 0 0 0 -6.2713 1.7283 0.9877 O 0 0 0 0 0 0 -8.4450 3.8662 0.4149 S 0 0 0 0 0 0 -8.7502 2.7543 -0.9176 C 0 0 0 0 0 0 -8.7258 3.2309 -2.2432 C 0 0 0 0 0 0 -8.9602 2.3438 -3.3124 C 0 0 0 0 0 0 -9.2183 0.9826 -3.0546 C 0 0 0 0 0 0 -9.2425 0.5081 -1.7280 C 0 0 0 0 0 0 -9.0101 1.3948 -0.6582 C 0 0 0 0 0 0 -6.3177 6.3357 -0.2933 N 0 0 0 0 0 0 -5.8042 7.2004 -1.1944 C 0 0 0 0 0 0 -4.9349 6.8063 -2.2368 C 0 0 0 0 0 0 -4.4539 7.7505 -3.1649 C 0 0 0 0 0 0 -4.8420 9.1083 -3.0786 C 0 0 0 0 0 0 -5.7247 9.4951 -2.0459 C 0 0 0 0 0 0 -6.2034 8.5500 -1.1175 C 0 0 0 0 0 0 -4.3481 10.1348 -4.0428 C 0 0 0 0 0 0 -4.6799 11.3206 -3.9987 O 0 0 0 0 0 0 -3.5072 9.6233 -4.9703 O 0 0 0 0 0 0 -2.9172 10.4553 -5.9603 C 0 0 0 0 0 0 -1.5002 9.9322 -6.2253 C 0 0 0 0 0 0 -3.7829 10.4367 -7.2285 C 0 0 0 0 0 0 4.8910 -0.4957 2.7464 H 0 0 0 0 0 0 4.9454 0.3393 4.2963 H 0 0 0 0 0 0 4.1141 -1.2076 4.1604 H 0 0 0 0 0 0 3.2526 1.4158 2.8185 H 0 0 0 0 0 0 2.4828 0.7104 4.2197 H 0 0 0 0 0 0 1.8404 -1.3028 2.8614 H 0 0 0 0 0 0 2.6162 -0.5921 1.4498 H 0 0 0 0 0 0 -0.4530 2.3983 2.3409 H 0 0 0 0 0 0 -2.4016 3.8343 1.9919 H 0 0 0 0 0 0 -4.2088 0.7803 -0.4889 H 0 0 0 0 0 0 -2.2500 -0.6577 -0.1353 H 0 0 0 0 0 0 -8.5259 4.2742 -2.4403 H 0 0 0 0 0 0 -8.9413 2.7070 -4.3298 H 0 0 0 0 0 0 -9.3960 0.3011 -3.8746 H 0 0 0 0 0 0 -9.4347 -0.5363 -1.5290 H 0 0 0 0 0 0 -9.0154 1.0300 0.3592 H 0 0 0 0 0 0 -7.1902 6.6287 0.1210 H 0 0 0 0 0 0 -4.6239 5.7788 -2.3464 H 0 0 0 0 0 0 -3.7829 7.4147 -3.9422 H 0 0 0 0 0 0 -6.0375 10.5264 -1.9597 H 0 0 0 0 0 0 -6.8741 8.8795 -0.3375 H 0 0 0 0 0 0 -2.8339 11.4813 -5.5973 H 0 0 0 0 0 0 -1.5172 8.9027 -6.5841 H 0 0 0 0 0 0 -0.9909 10.5399 -6.9735 H 0 0 0 0 0 0 -0.8998 9.9575 -5.3155 H 0 0 0 0 0 0 -3.3433 11.0546 -8.0117 H 0 0 0 0 0 0 -3.8920 9.4252 -7.6205 H 0 0 0 0 0 0 -4.7813 10.8259 -7.0263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 50 1 0 0 0 13 18 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 27 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 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 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC01967728 > 63.0582 > 8.89735e-05 > 1 $$$$ ZINC01971380 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.6270 -0.6953 4.5865 C 0 0 0 0 0 0 3.3835 0.0722 4.1237 C 0 0 0 0 0 0 2.5099 -0.7491 3.1680 C 0 0 0 0 0 0 1.3867 0.0240 2.7868 O 0 0 0 0 0 0 0.4792 -0.5005 1.9406 C 0 0 0 0 0 0 0.5677 -1.6374 1.4724 O 0 0 0 0 0 0 -0.6397 0.4363 1.6321 C 0 0 0 0 0 0 -0.7063 1.7334 2.1934 C 0 0 0 0 0 0 -1.7753 2.5956 1.8820 C 0 0 0 0 0 0 -2.8021 2.1829 1.0005 C 0 0 0 0 0 0 -2.7344 0.8858 0.4396 C 0 0 0 0 0 0 -1.6659 0.0239 0.7535 C 0 0 0 0 0 0 -3.8881 3.0611 0.6806 N 0 0 0 0 0 0 -3.7354 4.3568 0.3171 C 0 0 0 0 0 0 -2.6815 4.9912 0.2339 O 0 0 0 0 0 0 -5.0597 4.8729 0.0685 C 0 0 0 0 0 0 -5.9155 3.8832 0.3215 C 0 0 0 0 0 0 -5.1915 2.6988 0.7113 C 0 0 0 0 0 0 -5.6457 1.5903 1.0081 O 0 0 0 0 0 0 -7.6878 3.8017 0.4001 S 0 0 0 0 0 0 -8.1477 3.7716 -1.2981 C 0 0 0 0 0 0 -8.9156 4.8247 -1.8291 C 0 0 0 0 0 0 -9.2624 4.8204 -3.1931 C 0 0 0 0 0 0 -8.8420 3.7649 -4.0270 C 0 0 0 0 0 0 -8.0987 2.6946 -3.4858 C 0 0 0 0 0 0 -7.7544 2.6960 -2.1194 C 0 0 0 0 0 0 -9.1621 3.8181 -5.5063 C 0 0 0 0 0 0 -5.2736 6.1963 -0.2969 N 0 0 0 0 0 0 -5.8558 6.5974 -1.4434 C 0 0 0 0 0 0 -5.7851 5.8214 -2.6223 C 0 0 0 0 0 0 -6.3844 6.2821 -3.8106 C 0 0 0 0 0 0 -7.0749 7.5124 -3.8378 C 0 0 0 0 0 0 -7.1197 8.2959 -2.6642 C 0 0 0 0 0 0 -6.5051 7.8474 -1.4777 C 0 0 0 0 0 0 -7.7699 7.9698 -5.0919 C 0 0 0 0 0 0 -8.3743 9.0650 -5.0750 O 0 0 0 0 0 0 5.2564 -0.9726 3.7402 H 0 0 0 0 0 0 5.2289 -0.0887 5.2636 H 0 0 0 0 0 0 4.3523 -1.6093 5.1141 H 0 0 0 0 0 0 3.6897 0.9962 3.6317 H 0 0 0 0 0 0 2.7938 0.3658 4.9929 H 0 0 0 0 0 0 2.1773 -1.6680 3.6532 H 0 0 0 0 0 0 3.0803 -1.0322 2.2820 H 0 0 0 0 0 0 0.0610 2.0854 2.8672 H 0 0 0 0 0 0 -1.7959 3.5814 2.3247 H 0 0 0 0 0 0 -3.5035 0.5383 -0.2359 H 0 0 0 0 0 0 -1.6384 -0.9627 0.3125 H 0 0 0 0 0 0 -9.2070 5.6572 -1.2062 H 0 0 0 0 0 0 -9.8056 5.6573 -3.6116 H 0 0 0 0 0 0 -7.7745 1.8826 -4.1195 H 0 0 0 0 0 0 -7.1789 1.8807 -1.7069 H 0 0 0 0 0 0 -8.8300 4.7707 -5.9244 H 0 0 0 0 0 0 -8.6639 3.0200 -6.0558 H 0 0 0 0 0 0 -10.2365 3.7343 -5.6672 H 0 0 0 0 0 0 -4.4825 6.7858 -0.0692 H 0 0 0 0 0 0 -5.2805 4.8682 -2.6371 H 0 0 0 0 0 0 -6.3500 5.6811 -4.7081 H 0 0 0 0 0 0 -7.6423 9.2415 -2.6874 H 0 0 0 0 0 0 -6.5606 8.4621 -0.5923 H 0 0 0 0 0 0 -7.7342 7.2316 -6.1019 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 18 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 28 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 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 52 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC01971380 > 49.9818 > 7.31848e-05 > 1 $$$$ ZINC01973489 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 6.0399 8.8458 -5.3778 C 0 0 0 0 0 0 4.5504 8.5749 -5.3265 C 0 0 0 0 0 0 3.7826 8.6197 -6.5086 C 0 0 0 0 0 0 2.3941 8.3778 -6.4632 C 0 0 0 0 0 0 1.7736 8.0905 -5.2302 C 0 0 0 0 0 0 2.5391 8.0365 -4.0485 C 0 0 0 0 0 0 3.9248 8.2871 -4.0962 C 0 0 0 0 0 0 1.9347 7.7491 -2.8523 O 0 0 0 0 0 0 1.8382 6.4383 -2.4410 C 0 0 0 0 0 0 2.3068 5.3817 -3.1461 C 0 0 0 0 0 0 2.2137 4.0724 -2.7416 O 0 0 0 0 0 0 1.6077 3.7828 -1.5407 C 0 0 0 0 0 0 1.5193 2.4360 -1.1374 C 0 0 0 0 0 0 0.9101 2.0770 0.0819 C 0 0 0 0 0 0 0.3805 3.0990 0.9083 C 0 0 0 0 0 0 0.4647 4.4482 0.5127 C 0 0 0 0 0 0 1.0772 4.7956 -0.7106 C 0 0 0 0 0 0 1.1753 6.2112 -1.1437 C 0 0 0 0 0 0 0.7307 7.1367 -0.4621 O 0 0 0 0 0 0 0.8722 0.7344 0.3882 O 0 0 0 0 0 0 0.2648 0.3412 1.6199 C 0 0 0 0 0 0 0.3295 -1.1812 1.7672 C 0 0 0 0 0 0 -0.1865 -1.7121 2.7481 O 0 0 0 0 0 0 0.9572 -1.8377 0.7764 N 0 0 0 0 0 0 1.1899 -3.2277 0.5946 C 0 0 0 0 0 0 1.6447 -3.6422 -0.6757 C 0 0 0 0 0 0 1.9089 -5.0011 -0.9334 C 0 0 0 0 0 0 1.7232 -5.9639 0.0759 C 0 0 0 0 0 0 1.2852 -5.5554 1.3527 C 0 0 0 0 0 0 1.0192 -4.1971 1.6128 C 0 0 0 0 0 0 1.9944 -7.2803 -0.1965 O 0 0 0 0 0 0 1.0024 -8.1988 0.0345 C 0 0 0 0 0 0 -0.2594 -8.0825 -0.5882 C 0 0 0 0 0 0 -1.2618 -9.0410 -0.3410 C 0 0 0 0 0 0 -1.0047 -10.1221 0.5246 C 0 0 0 0 0 0 0.2560 -10.2451 1.1410 C 0 0 0 0 0 0 1.2577 -9.2858 0.8937 C 0 0 0 0 0 0 1.5711 8.4374 -7.7336 C 0 0 0 0 0 0 6.2304 9.9152 -5.2834 H 0 0 0 0 0 0 6.5595 8.3317 -4.5687 H 0 0 0 0 0 0 6.4653 8.5028 -6.3214 H 0 0 0 0 0 0 4.2591 8.8469 -7.4519 H 0 0 0 0 0 0 0.7095 7.9101 -5.1828 H 0 0 0 0 0 0 4.5020 8.2567 -3.1835 H 0 0 0 0 0 0 2.8038 5.4574 -4.1020 H 0 0 0 0 0 0 1.9269 1.6669 -1.7765 H 0 0 0 0 0 0 -0.0963 2.8790 1.8516 H 0 0 0 0 0 0 0.0571 5.2197 1.1517 H 0 0 0 0 0 0 0.7827 0.7925 2.4674 H 0 0 0 0 0 0 -0.7821 0.6474 1.6487 H 0 0 0 0 0 0 1.2736 -1.2224 0.0407 H 0 0 0 0 0 0 1.7925 -2.9227 -1.4674 H 0 0 0 0 0 0 2.2547 -5.3099 -1.9088 H 0 0 0 0 0 0 1.1512 -6.2858 2.1370 H 0 0 0 0 0 0 0.6918 -3.9270 2.6051 H 0 0 0 0 0 0 -0.4584 -7.2548 -1.2531 H 0 0 0 0 0 0 -2.2273 -8.9460 -0.8161 H 0 0 0 0 0 0 -1.7735 -10.8574 0.7143 H 0 0 0 0 0 0 0.4558 -11.0751 1.8030 H 0 0 0 0 0 0 2.2252 -9.3801 1.3646 H 0 0 0 0 0 0 1.2369 9.4589 -7.9168 H 0 0 0 0 0 0 2.1570 8.1082 -8.5923 H 0 0 0 0 0 0 0.6921 7.7963 -7.6612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 45 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 46 1 0 0 0 14 15 1 0 0 0 14 20 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 21 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 25 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01973489 > 27.1139 > 0.000121855 > 1 $$$$ ZINC01973490 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -17.4442 5.0980 4.0473 C 0 0 0 0 0 0 -16.4066 4.6585 3.0083 C 0 0 0 0 0 0 -16.5790 5.3830 1.6840 C 0 0 0 0 0 0 -17.2476 4.7433 0.6188 C 0 0 0 0 0 0 -17.4264 5.4080 -0.6098 C 0 0 0 0 0 0 -16.9432 6.7196 -0.7778 C 0 0 0 0 0 0 -16.2783 7.3640 0.2826 C 0 0 0 0 0 0 -16.0867 6.6974 1.5099 C 0 0 0 0 0 0 -15.4394 7.3419 2.5333 O 0 0 0 0 0 0 -14.0663 7.2770 2.6169 C 0 0 0 0 0 0 -13.2805 6.6067 1.7419 C 0 0 0 0 0 0 -11.9113 6.5339 1.8229 O 0 0 0 0 0 0 -11.2655 7.1768 2.8540 C 0 0 0 0 0 0 -9.8608 7.0959 2.9244 C 0 0 0 0 0 0 -9.1434 7.7325 3.9572 C 0 0 0 0 0 0 -9.8598 8.4643 4.9365 C 0 0 0 0 0 0 -11.2643 8.5504 4.8736 C 0 0 0 0 0 0 -11.9719 7.9086 3.8346 C 0 0 0 0 0 0 -13.4510 7.9880 3.7520 C 0 0 0 0 0 0 -14.1214 8.6061 4.5810 O 0 0 0 0 0 0 -7.7728 7.5953 3.9403 O 0 0 0 0 0 0 -7.0196 8.2257 4.9776 C 0 0 0 0 0 0 -5.5274 7.9495 4.7762 C 0 0 0 0 0 0 -4.7140 8.4507 5.5492 O 0 0 0 0 0 0 -5.2142 7.1640 3.7315 N 0 0 0 0 0 0 -3.9491 6.7198 3.2609 C 0 0 0 0 0 0 -2.7533 6.8024 4.0151 C 0 0 0 0 0 0 -1.5408 6.3272 3.4789 C 0 0 0 0 0 0 -1.5044 5.7657 2.1891 C 0 0 0 0 0 0 -2.6953 5.6659 1.4409 C 0 0 0 0 0 0 -3.9089 6.1398 1.9748 C 0 0 0 0 0 0 -0.3135 5.3060 1.6890 O 0 0 0 0 0 0 0.1321 5.8465 0.5100 C 0 0 0 0 0 0 0.3322 7.2375 0.3743 C 0 0 0 0 0 0 0.7962 7.7705 -0.8444 C 0 0 0 0 0 0 1.0672 6.9146 -1.9298 C 0 0 0 0 0 0 0.8764 5.5254 -1.7948 C 0 0 0 0 0 0 0.4118 4.9934 -0.5758 C 0 0 0 0 0 0 -17.3070 4.5628 4.9869 H 0 0 0 0 0 0 -17.3614 6.1650 4.2581 H 0 0 0 0 0 0 -18.4583 4.9047 3.6966 H 0 0 0 0 0 0 -16.4812 3.5826 2.8466 H 0 0 0 0 0 0 -15.4011 4.8353 3.3904 H 0 0 0 0 0 0 -17.6320 3.7410 0.7418 H 0 0 0 0 0 0 -17.9415 4.9138 -1.4211 H 0 0 0 0 0 0 -17.0872 7.2333 -1.7173 H 0 0 0 0 0 0 -15.9138 8.3730 0.1571 H 0 0 0 0 0 0 -13.6483 6.0567 0.8884 H 0 0 0 0 0 0 -9.3269 6.5349 2.1719 H 0 0 0 0 0 0 -9.3595 8.9708 5.7483 H 0 0 0 0 0 0 -11.8003 9.1119 5.6266 H 0 0 0 0 0 0 -7.3130 7.8420 5.9558 H 0 0 0 0 0 0 -7.1761 9.3054 4.9662 H 0 0 0 0 0 0 -6.0230 6.8916 3.1915 H 0 0 0 0 0 0 -2.7381 7.2190 5.0106 H 0 0 0 0 0 0 -0.6331 6.3941 4.0603 H 0 0 0 0 0 0 -2.6750 5.2274 0.4540 H 0 0 0 0 0 0 -4.8075 6.0566 1.3814 H 0 0 0 0 0 0 0.1274 7.8955 1.2064 H 0 0 0 0 0 0 0.9454 8.8358 -0.9445 H 0 0 0 0 0 0 1.4247 7.3232 -2.8642 H 0 0 0 0 0 0 1.0881 4.8672 -2.6248 H 0 0 0 0 0 0 0.2682 3.9281 -0.4701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 15 16 1 0 0 0 15 21 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 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC01973490 > 26.1677 > 0.000122446 > 1 $$$$ ZINC01978698 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.4685 10.7511 4.3285 C 0 0 0 0 0 0 0.4381 10.1459 3.5627 O 0 0 0 0 0 0 0.7688 9.1095 2.7144 C 0 0 0 0 0 0 2.0828 8.5956 2.5810 C 0 0 0 0 0 0 2.3510 7.5367 1.6953 C 0 0 0 0 0 0 1.3104 6.9792 0.9258 C 0 0 0 0 0 0 0.0005 7.4804 1.0591 C 0 0 0 0 0 0 -0.2799 8.5464 1.9501 C 0 0 0 0 0 0 -1.5387 9.0843 2.1231 O 0 0 0 0 0 0 -2.6176 8.5415 1.3775 C 0 0 0 0 0 0 1.5595 5.8749 -0.0199 C 0 0 0 0 0 0 2.6690 5.7715 -0.7977 C 0 0 0 0 0 0 2.8754 4.6058 -1.6733 C 0 0 0 0 0 0 3.8462 4.5445 -2.4330 O 0 0 0 0 0 0 1.8470 3.5500 -1.6003 C 0 0 0 0 0 0 1.9452 2.3740 -2.3765 C 0 0 0 0 0 0 0.9462 1.3852 -2.2860 C 0 0 0 0 0 0 -0.1496 1.5710 -1.4213 C 0 0 0 0 0 0 -0.2470 2.7447 -0.6485 C 0 0 0 0 0 0 0.7484 3.7383 -0.7345 C 0 0 0 0 0 0 0.6169 4.8712 0.0344 O 0 0 0 0 0 0 3.6189 6.7598 -0.9065 O 0 0 0 0 0 0 3.1618 7.9945 -1.4660 C 0 0 0 0 0 0 3.9700 8.3284 -2.7245 C 0 0 0 0 0 0 3.9131 9.4679 -3.1806 O 0 0 0 0 0 0 4.6790 7.3193 -3.2628 N 0 0 0 0 0 0 5.5099 7.2960 -4.4155 C 0 0 0 0 0 0 5.9202 6.0284 -4.8809 C 0 0 0 0 0 0 6.7537 5.9146 -6.0098 C 0 0 0 0 0 0 7.1977 7.0714 -6.6827 C 0 0 0 0 0 0 6.7928 8.3386 -6.2238 C 0 0 0 0 0 0 5.9590 8.4550 -5.0947 C 0 0 0 0 0 0 8.0059 6.9829 -7.7868 O 0 0 0 0 0 0 9.2061 6.3344 -7.6467 C 0 0 0 0 0 0 9.4997 5.2409 -8.4851 C 0 0 0 0 0 0 10.7291 4.5636 -8.3633 C 0 0 0 0 0 0 11.6719 4.9821 -7.4040 C 0 0 0 0 0 0 11.3856 6.0798 -6.5688 C 0 0 0 0 0 0 10.1562 6.7567 -6.6916 C 0 0 0 0 0 0 1.9298 10.0366 5.0115 H 0 0 0 0 0 0 2.2354 11.1905 3.6892 H 0 0 0 0 0 0 1.0429 11.5538 4.9306 H 0 0 0 0 0 0 2.9060 8.9966 3.1513 H 0 0 0 0 0 0 3.3591 7.1560 1.6147 H 0 0 0 0 0 0 -0.7786 7.0323 0.4623 H 0 0 0 0 0 0 -2.4593 8.6578 0.3046 H 0 0 0 0 0 0 -2.7729 7.4872 1.6102 H 0 0 0 0 0 0 -3.5337 9.0733 1.6342 H 0 0 0 0 0 0 2.7857 2.2287 -3.0414 H 0 0 0 0 0 0 1.0210 0.4848 -2.8794 H 0 0 0 0 0 0 -0.9165 0.8130 -1.3503 H 0 0 0 0 0 0 -1.0886 2.8845 0.0144 H 0 0 0 0 0 0 2.1030 7.9830 -1.7320 H 0 0 0 0 0 0 3.3024 8.7921 -0.7358 H 0 0 0 0 0 0 4.5703 6.4308 -2.7867 H 0 0 0 0 0 0 5.5953 5.1286 -4.3783 H 0 0 0 0 0 0 7.0565 4.9384 -6.3586 H 0 0 0 0 0 0 7.1274 9.2269 -6.7387 H 0 0 0 0 0 0 5.6843 9.4467 -4.7700 H 0 0 0 0 0 0 8.7770 4.9228 -9.2221 H 0 0 0 0 0 0 10.9486 3.7246 -9.0074 H 0 0 0 0 0 0 12.6153 4.4635 -7.3107 H 0 0 0 0 0 0 12.1085 6.4045 -5.8347 H 0 0 0 0 0 0 9.9392 7.5997 -6.0518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC01978698 > 36.1154 > 9.34037e-05 > 1 $$$$ ZINC01982975 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.3395 -2.0547 1.7277 C 0 0 0 0 0 0 0.4679 -0.7980 1.7083 C 0 0 0 0 0 0 -0.4398 -0.8773 2.7957 O 0 0 0 0 0 0 -1.4310 0.0770 2.8934 C 0 0 0 0 0 0 -1.4774 1.2531 2.1034 C 0 0 0 0 0 0 -2.5279 2.1782 2.2609 C 0 0 0 0 0 0 -3.5409 1.9428 3.2086 C 0 0 0 0 0 0 -3.5014 0.7804 4.0002 C 0 0 0 0 0 0 -2.4564 -0.1509 3.8413 C 0 0 0 0 0 0 -2.4313 -1.2697 4.6388 O 0 0 0 0 0 0 -2.5989 -2.5299 4.1021 C 0 0 0 0 0 0 -2.0405 -3.5679 4.7538 C 0 0 0 0 0 0 -2.0964 -4.8770 4.3443 O 0 0 0 0 0 0 -2.6753 -5.1715 3.1321 C 0 0 0 0 0 0 -2.6178 -6.4985 2.6629 C 0 0 0 0 0 0 -3.2021 -6.8646 1.4337 C 0 0 0 0 0 0 -3.8581 -5.8706 0.6663 C 0 0 0 0 0 0 -3.9197 -4.5414 1.1282 C 0 0 0 0 0 0 -3.3287 -4.1851 2.3598 C 0 0 0 0 0 0 -3.3757 -2.7860 2.8551 C 0 0 0 0 0 0 -4.0429 -1.9287 2.2715 O 0 0 0 0 0 0 -3.0929 -8.1862 1.0605 O 0 0 0 0 0 0 -3.6717 -8.5852 -0.1829 C 0 0 0 0 0 0 -3.4360 -10.0808 -0.4082 C 0 0 0 0 0 0 -3.8039 -10.5950 -1.4621 O 0 0 0 0 0 0 -2.8174 -10.7319 0.5918 N 0 0 0 0 0 0 -2.4441 -12.0979 0.7082 C 0 0 0 0 0 0 -1.5530 -12.4346 1.7498 C 0 0 0 0 0 0 -1.1432 -13.7684 1.9382 C 0 0 0 0 0 0 -1.6218 -14.7844 1.0857 C 0 0 0 0 0 0 -2.5240 -14.4580 0.0562 C 0 0 0 0 0 0 -2.9352 -13.1247 -0.1346 C 0 0 0 0 0 0 -1.2384 -16.0897 1.2553 O 0 0 0 0 0 0 0.1019 -16.3725 1.1901 C 0 0 0 0 0 0 0.7225 -17.0194 2.2771 C 0 0 0 0 0 0 2.0969 -17.3254 2.2300 C 0 0 0 0 0 0 2.8548 -16.9888 1.0913 C 0 0 0 0 0 0 2.2368 -16.3489 -0.0010 C 0 0 0 0 0 0 0.8624 -16.0438 0.0469 C 0 0 0 0 0 0 1.8962 -2.1283 2.6621 H 0 0 0 0 0 0 0.7294 -2.9529 1.6296 H 0 0 0 0 0 0 2.0579 -2.0450 0.9080 H 0 0 0 0 0 0 -0.0709 -0.7412 0.7609 H 0 0 0 0 0 0 1.0953 0.0896 1.8013 H 0 0 0 0 0 0 -0.7167 1.4698 1.3699 H 0 0 0 0 0 0 -2.5564 3.0704 1.6523 H 0 0 0 0 0 0 -4.3478 2.6511 3.3284 H 0 0 0 0 0 0 -4.2772 0.5951 4.7278 H 0 0 0 0 0 0 -1.4702 -3.4567 5.6636 H 0 0 0 0 0 0 -2.1177 -7.2468 3.2596 H 0 0 0 0 0 0 -4.3233 -6.0970 -0.2813 H 0 0 0 0 0 0 -4.4218 -3.7915 0.5325 H 0 0 0 0 0 0 -4.7471 -8.4008 -0.1853 H 0 0 0 0 0 0 -3.2227 -8.0353 -1.0115 H 0 0 0 0 0 0 -2.5540 -10.1206 1.3515 H 0 0 0 0 0 0 -1.1702 -11.6727 2.4127 H 0 0 0 0 0 0 -0.4579 -14.0144 2.7359 H 0 0 0 0 0 0 -2.9027 -15.2352 -0.5909 H 0 0 0 0 0 0 -3.6340 -12.9191 -0.9310 H 0 0 0 0 0 0 0.1396 -17.2798 3.1484 H 0 0 0 0 0 0 2.5683 -17.8201 3.0666 H 0 0 0 0 0 0 3.9088 -17.2243 1.0541 H 0 0 0 0 0 0 2.8153 -16.0933 -0.8768 H 0 0 0 0 0 0 0.3898 -15.5554 -0.7930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC01982975 > 31.7528 > 0.000105018 > 1 $$$$ ZINC01991005 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 14.4816 -5.2909 -6.9073 C 0 0 0 0 0 0 15.6644 -5.1416 -5.9494 C 0 0 0 0 0 0 15.1605 -4.7339 -4.6872 O 0 0 0 0 0 0 16.0398 -4.6310 -3.6289 C 0 0 0 0 0 0 17.4469 -4.7491 -3.7563 C 0 0 0 0 0 0 18.2812 -4.6106 -2.6299 C 0 0 0 0 0 0 17.7235 -4.3460 -1.3657 C 0 0 0 0 0 0 16.3285 -4.2264 -1.2281 C 0 0 0 0 0 0 15.4877 -4.3843 -2.3491 C 0 0 0 0 0 0 14.1322 -4.2374 -2.1963 O 0 0 0 0 0 0 13.3376 -5.3332 -2.1818 C 0 0 0 0 0 0 13.7543 -6.4944 -2.2029 O 0 0 0 0 0 0 11.8850 -4.9916 -2.1206 C 0 0 0 0 0 0 10.9314 -6.0316 -2.0517 C 0 0 0 0 0 0 9.5543 -5.7423 -1.9893 C 0 0 0 0 0 0 9.0993 -4.4083 -1.9847 C 0 0 0 0 0 0 10.0489 -3.3653 -2.0737 C 0 0 0 0 0 0 11.4266 -3.6528 -2.1347 C 0 0 0 0 0 0 7.7663 -4.1942 -1.9505 N 0 0 0 0 0 0 7.0609 -3.0291 -1.6370 C 0 0 0 0 0 0 5.9029 -2.6291 -2.1652 C 0 0 0 0 0 0 5.4918 -1.4015 -1.5274 C 0 0 0 0 0 0 4.4982 -0.7133 -1.7621 O 0 0 0 0 0 0 6.4337 -1.1463 -0.6042 N 0 0 0 0 0 0 7.4052 -2.0760 -0.5952 C 0 0 0 0 0 0 8.3761 -2.0880 0.1604 O 0 0 0 0 0 0 6.4086 0.0171 0.2892 C 0 0 0 0 0 0 7.1639 1.2119 -0.3158 C 0 0 0 0 0 0 7.1439 2.4144 0.6059 C 0 0 0 0 0 0 8.1550 2.5796 1.5754 C 0 0 0 0 0 0 8.1334 3.6945 2.4359 C 0 0 0 0 0 0 7.1006 4.6462 2.3308 C 0 0 0 0 0 0 6.0881 4.4819 1.3656 C 0 0 0 0 0 0 6.1089 3.3673 0.5048 C 0 0 0 0 0 0 5.0278 -3.4454 -3.4121 Cl 0 0 0 0 0 0 13.7749 -6.0350 -6.5389 H 0 0 0 0 0 0 13.9470 -4.3471 -7.0169 H 0 0 0 0 0 0 14.8158 -5.6052 -7.8959 H 0 0 0 0 0 0 16.3621 -4.3988 -6.3388 H 0 0 0 0 0 0 16.1887 -6.0948 -5.8628 H 0 0 0 0 0 0 17.9127 -4.9398 -4.7105 H 0 0 0 0 0 0 19.3524 -4.7021 -2.7381 H 0 0 0 0 0 0 18.3639 -4.2335 -0.5027 H 0 0 0 0 0 0 15.8992 -4.0201 -0.2587 H 0 0 0 0 0 0 11.2559 -7.0630 -2.0445 H 0 0 0 0 0 0 8.8525 -6.5616 -1.9338 H 0 0 0 0 0 0 9.7417 -2.3314 -2.1023 H 0 0 0 0 0 0 12.1225 -2.8286 -2.1961 H 0 0 0 0 0 0 7.2135 -4.9545 -2.3187 H 0 0 0 0 0 0 6.8465 -0.2470 1.2538 H 0 0 0 0 0 0 5.3765 0.3021 0.5023 H 0 0 0 0 0 0 6.7242 1.4928 -1.2741 H 0 0 0 0 0 0 8.2011 0.9412 -0.5198 H 0 0 0 0 0 0 8.9479 1.8505 1.6641 H 0 0 0 0 0 0 8.9089 3.8183 3.1777 H 0 0 0 0 0 0 7.0839 5.5009 2.9915 H 0 0 0 0 0 0 5.2940 5.2101 1.2861 H 0 0 0 0 0 0 5.3264 3.2451 -0.2308 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 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 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 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC01991005 > 42.5899 > 0.000105806 > 1 $$$$ ZINC02002084 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 2.8727 3.2920 -0.0648 C 0 0 0 0 0 0 1.4638 2.7383 -0.0160 C 0 0 0 0 0 0 1.2430 1.3506 -0.1145 C 0 0 0 0 0 0 -0.0675 0.8387 -0.0721 C 0 0 0 0 0 0 -1.1752 1.7028 0.0656 C 0 0 0 0 0 0 -0.9439 3.0925 0.1667 C 0 0 0 0 0 0 0.3650 3.6083 0.1246 C 0 0 0 0 0 0 -2.5477 1.1647 0.0946 C 0 0 0 0 0 0 -3.4698 1.3612 -0.9529 C 0 0 0 0 0 0 -4.7175 0.8747 -0.8927 N 0 0 0 0 0 0 -5.0493 0.1789 0.1836 C 0 0 0 0 0 0 -4.2739 -0.0823 1.2233 N 0 0 0 0 0 0 -3.0237 0.4124 1.1846 C 0 0 0 0 0 0 -2.1870 0.1653 2.2518 O 0 0 0 0 0 0 -2.7145 -0.5186 3.3818 C 0 0 0 0 0 0 -1.6199 -0.5876 4.4447 C 0 0 0 0 0 0 -1.4444 0.7163 4.9891 O 0 0 0 0 0 0 -0.4663 0.9093 5.8973 C 0 0 0 0 0 0 0.2795 -0.1235 6.2840 N 0 0 0 0 0 0 1.2386 0.1296 7.1912 C 0 0 0 0 0 0 1.4465 1.4124 7.7138 C 0 0 0 0 0 0 0.5934 2.4144 7.2332 C 0 0 0 0 0 0 -0.3639 2.1576 6.3269 N 0 0 0 0 0 0 2.8872 1.7932 9.0778 Br 0 0 0 0 0 0 -3.0947 2.0648 -2.0352 N 0 0 0 0 0 0 -3.9010 2.3909 -3.5214 S 0 0 0 0 0 0 -3.2017 3.5632 -4.0692 O 0 0 0 0 0 0 -3.9353 1.1192 -4.2601 O 0 0 0 0 0 0 -5.5564 2.8783 -3.0440 C 0 0 0 0 0 0 -6.6395 2.0022 -3.2517 C 0 0 0 0 0 0 -7.9360 2.3912 -2.8596 C 0 0 0 0 0 0 -8.1440 3.6537 -2.2638 C 0 0 0 0 0 0 -9.4390 4.0466 -1.8678 C 0 0 0 0 0 0 -9.6445 5.3072 -1.2739 C 0 0 0 0 0 0 -8.5571 6.1797 -1.0741 C 0 0 0 0 0 0 -7.2608 5.7940 -1.4670 C 0 0 0 0 0 0 -7.0487 4.5328 -2.0613 C 0 0 0 0 0 0 -5.7529 4.1412 -2.4549 C 0 0 0 0 0 0 3.1488 3.5269 -1.0930 H 0 0 0 0 0 0 2.9540 4.2023 0.5298 H 0 0 0 0 0 0 3.5895 2.5699 0.3273 H 0 0 0 0 0 0 2.0766 0.6721 -0.2238 H 0 0 0 0 0 0 -0.2171 -0.2289 -0.1495 H 0 0 0 0 0 0 -1.7727 3.7765 0.2834 H 0 0 0 0 0 0 0.5209 4.6747 0.2032 H 0 0 0 0 0 0 -6.0550 -0.2120 0.2173 H 0 0 0 0 0 0 -3.5954 -0.0119 3.7798 H 0 0 0 0 0 0 -3.0082 -1.5287 3.0923 H 0 0 0 0 0 0 -1.9205 -1.2750 5.2369 H 0 0 0 0 0 0 -0.6958 -0.9653 4.0034 H 0 0 0 0 0 0 1.8481 -0.7046 7.5053 H 0 0 0 0 0 0 0.6791 3.4332 7.5810 H 0 0 0 0 0 0 -2.1334 2.3622 -2.0179 H 0 0 0 0 0 0 -6.4640 1.0346 -3.6990 H 0 0 0 0 0 0 -8.7646 1.7160 -3.0157 H 0 0 0 0 0 0 -10.2799 3.3851 -2.0178 H 0 0 0 0 0 0 -10.6383 5.6055 -0.9723 H 0 0 0 0 0 0 -8.7176 7.1467 -0.6195 H 0 0 0 0 0 0 -6.4333 6.4709 -1.3106 H 0 0 0 0 0 0 -4.9042 4.7939 -2.3129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 11 12 2 0 0 0 11 46 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 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC02002084 > -195.243 > 7.90905e-05 > 1 $$$$ ZINC02003953 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 0.9420 0.1832 -2.7120 C 0 0 0 0 0 0 -0.2077 0.3549 -1.7129 C 0 0 0 0 0 0 0.2788 0.3808 -0.2567 C 0 0 0 0 0 0 -0.8799 0.5478 0.7463 C 0 0 0 0 0 0 -0.4337 0.5566 2.2107 C 0 0 0 0 0 0 -0.8727 -0.4111 2.9556 N 0 0 0 0 0 0 -0.4371 -0.4658 4.2753 C 0 0 0 0 0 0 -1.0069 -1.1708 5.1061 O 0 0 0 0 0 0 0.8010 0.3373 4.6562 C 0 0 0 0 0 0 1.5787 0.0800 5.8308 C 0 0 0 0 0 0 2.6776 0.9240 6.1194 C 0 0 0 0 0 0 3.0290 1.9756 5.2612 C 0 0 0 0 0 0 2.2931 2.2007 4.0900 C 0 0 0 0 0 0 1.1756 1.3913 3.7735 C 0 0 0 0 0 0 0.4576 1.5640 2.6266 N 0 0 0 0 0 0 0.4965 2.8676 1.9377 C 0 0 0 0 0 0 0.0516 4.0617 2.7676 C 0 0 0 0 0 0 -1.0750 3.9808 3.6120 C 0 0 0 0 0 0 -1.4946 5.1105 4.3410 C 0 0 0 0 0 0 -0.8044 6.3400 4.2436 C 0 0 0 0 0 0 0.3276 6.4029 3.4013 C 0 0 0 0 0 0 0.7482 5.2815 2.6632 C 0 0 0 0 0 0 -1.2529 7.5171 5.0201 C 0 0 0 0 0 0 -1.5054 7.3477 6.4025 C 0 0 0 0 0 0 -1.9144 8.4231 7.2123 C 0 0 0 0 0 0 -2.0757 9.6977 6.6454 C 0 0 0 0 0 0 -1.8298 9.8809 5.2728 C 0 0 0 0 0 0 -1.4257 8.8102 4.4453 C 0 0 0 0 0 0 -1.2075 9.1028 3.0146 C 0 0 0 0 0 0 -1.4526 9.1531 0.9405 N 0 0 0 0 0 0 -0.4139 9.9395 1.2718 N 0 0 0 0 0 0 -0.2430 9.9363 2.6026 N 0 0 0 0 0 0 1.2599 -1.0779 6.7876 C 0 0 0 0 0 0 2.3306 -1.4135 7.8163 C 0 0 0 0 0 0 3.4408 -2.2035 7.4497 C 0 0 0 0 0 0 4.4349 -2.5115 8.3987 C 0 0 0 0 0 0 4.3224 -2.0316 9.7180 C 0 0 0 0 0 0 3.2158 -1.2428 10.0878 C 0 0 0 0 0 0 2.2213 -0.9344 9.1391 C 0 0 0 0 0 0 1.6583 1.0017 -2.6334 H 0 0 0 0 0 0 1.4785 -0.7505 -2.5411 H 0 0 0 0 0 0 0.5677 0.1689 -3.7360 H 0 0 0 0 0 0 -0.9255 -0.4555 -1.8468 H 0 0 0 0 0 0 -0.7423 1.2794 -1.9367 H 0 0 0 0 0 0 0.8111 -0.5456 -0.0352 H 0 0 0 0 0 0 1.0080 1.1824 -0.1415 H 0 0 0 0 0 0 -1.4769 1.4335 0.5301 H 0 0 0 0 0 0 -1.5734 -0.2825 0.6018 H 0 0 0 0 0 0 3.2766 0.7791 7.0066 H 0 0 0 0 0 0 3.8710 2.6094 5.4982 H 0 0 0 0 0 0 2.6053 3.0123 3.4509 H 0 0 0 0 0 0 1.5101 3.0369 1.5748 H 0 0 0 0 0 0 -0.1154 2.9028 1.0411 H 0 0 0 0 0 0 -1.6323 3.0597 3.6940 H 0 0 0 0 0 0 -2.3709 5.0405 4.9675 H 0 0 0 0 0 0 0.8606 7.3376 3.2910 H 0 0 0 0 0 0 1.5973 5.3806 2.0037 H 0 0 0 0 0 0 -1.3695 6.3748 6.8502 H 0 0 0 0 0 0 -2.0976 8.2700 8.2652 H 0 0 0 0 0 0 -2.3854 10.5342 7.2534 H 0 0 0 0 0 0 -1.9502 10.8548 4.8207 H 0 0 0 0 0 0 0.3282 -0.8560 7.3095 H 0 0 0 0 0 0 1.0911 -1.9864 6.2088 H 0 0 0 0 0 0 3.5341 -2.5670 6.4362 H 0 0 0 0 0 0 5.2850 -3.1135 8.1127 H 0 0 0 0 0 0 5.0859 -2.2660 10.4454 H 0 0 0 0 0 0 3.1300 -0.8710 11.0984 H 0 0 0 0 0 0 1.3778 -0.3231 9.4271 H 0 0 0 0 0 0 -1.9902 8.6126 2.0454 N 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 15 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 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 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 52 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 69 1 0 0 0 30 31 2 0 0 0 30 69 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC02003953 > 42.0501 > 9.61199e-05 > 1 $$$$ ZINC02004060 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.1186 3.6995 3.4775 C 0 0 0 0 0 0 7.8277 2.4385 2.9708 C 0 0 0 0 0 0 6.9372 1.1898 3.0526 C 0 0 0 0 0 0 7.6443 -0.0740 2.5401 C 0 0 0 0 0 0 6.7694 -1.2873 2.5956 C 0 0 0 0 0 0 6.6951 -2.0773 3.6695 N 0 0 0 0 0 0 5.7931 -3.0615 3.3368 N 0 0 0 0 0 0 5.3895 -2.7726 2.0971 C 0 0 0 0 0 0 5.9536 -1.6600 1.5868 N 0 0 0 0 0 0 5.7434 -1.0378 0.2863 C 0 0 0 0 0 0 6.8632 -1.3699 -0.6842 C 0 0 0 0 0 0 7.0873 -2.7039 -1.0862 C 0 0 0 0 0 0 8.1301 -3.0122 -1.9810 C 0 0 0 0 0 0 8.9535 -1.9832 -2.4943 C 0 0 0 0 0 0 8.7292 -0.6530 -2.0878 C 0 0 0 0 0 0 7.6861 -0.3446 -1.1951 C 0 0 0 0 0 0 10.0387 -2.2107 -3.3763 N 0 0 0 0 0 0 10.2163 -3.1697 -4.2921 C 0 0 0 0 0 0 9.4451 -4.1274 -4.4142 O 0 0 0 0 0 0 11.4901 -3.1427 -5.1168 C 0 0 0 0 0 0 12.0148 -4.4035 -5.5011 C 0 0 0 0 0 0 13.1344 -4.5186 -6.3443 C 0 0 0 0 0 0 13.7509 -3.3614 -6.8418 C 0 0 0 0 0 0 13.2499 -2.0997 -6.4784 C 0 0 0 0 0 0 12.1411 -1.9605 -5.6113 C 0 0 0 0 0 0 11.7379 -0.5470 -5.2791 C 0 0 0 0 0 0 11.5064 -0.2444 -4.0870 O 0 0 0 0 0 0 4.2314 -3.7509 1.2039 S 0 0 0 0 0 0 4.9561 -5.3709 1.5755 C 0 0 0 0 0 0 4.3817 -6.4075 0.6302 C 0 0 0 0 0 0 3.2450 -7.1559 1.0015 C 0 0 0 0 0 0 2.7098 -8.1138 0.1180 C 0 0 0 0 0 0 3.3071 -8.3237 -1.1403 C 0 0 0 0 0 0 4.4384 -7.5737 -1.5160 C 0 0 0 0 0 0 4.9744 -6.6165 -0.6330 C 0 0 0 0 0 0 6.2243 3.9131 2.8913 H 0 0 0 0 0 0 6.8193 3.5929 4.5207 H 0 0 0 0 0 0 7.7746 4.5678 3.4081 H 0 0 0 0 0 0 8.7375 2.2793 3.5516 H 0 0 0 0 0 0 8.1468 2.5958 1.9392 H 0 0 0 0 0 0 6.0265 1.3555 2.4763 H 0 0 0 0 0 0 6.6225 1.0285 4.0849 H 0 0 0 0 0 0 8.5315 -0.2693 3.1436 H 0 0 0 0 0 0 8.0054 0.0707 1.5233 H 0 0 0 0 0 0 5.6607 0.0405 0.4218 H 0 0 0 0 0 0 4.7929 -1.3659 -0.1344 H 0 0 0 0 0 0 6.4634 -3.5015 -0.7131 H 0 0 0 0 0 0 8.2908 -4.0419 -2.2631 H 0 0 0 0 0 0 9.3618 0.1364 -2.4752 H 0 0 0 0 0 0 7.5313 0.6852 -0.9096 H 0 0 0 0 0 0 10.6848 -1.4093 -3.5188 H 0 0 0 0 0 0 11.5356 -5.3071 -5.1522 H 0 0 0 0 0 0 13.5063 -5.4936 -6.6203 H 0 0 0 0 0 0 14.6029 -3.4336 -7.5007 H 0 0 0 0 0 0 13.7217 -1.2043 -6.8594 H 0 0 0 0 0 0 6.0397 -5.3265 1.4562 H 0 0 0 0 0 0 4.7561 -5.6378 2.6139 H 0 0 0 0 0 0 2.7790 -6.9923 1.9624 H 0 0 0 0 0 0 1.8386 -8.6846 0.4042 H 0 0 0 0 0 0 2.8958 -9.0557 -1.8198 H 0 0 0 0 0 0 4.8951 -7.7279 -2.4833 H 0 0 0 0 0 0 5.8387 -6.0401 -0.9321 H 0 0 0 0 0 0 11.7108 0.2974 -6.1976 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 18 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 26 27 2 0 0 0 26 63 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02004060 > -16.0222 > 8.46094e-05 > 1 $$$$ ZINC02005128 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.3985 -12.6258 -2.6055 C 0 0 0 0 0 0 1.1085 -12.6377 -2.3230 C 0 0 0 0 0 0 1.6214 -11.2879 -1.8014 C 0 0 0 0 0 0 3.1305 -11.3048 -1.5201 C 0 0 0 0 0 0 3.5780 -10.0109 -1.0285 N 0 0 0 0 0 0 4.8426 -9.7213 -0.6978 C 0 0 0 0 0 0 5.7772 -10.5188 -0.7640 O 0 0 0 0 0 0 5.0005 -8.2584 -0.2089 C 0 0 0 0 0 0 4.0100 -7.5371 -0.0367 O 0 0 0 0 0 0 6.4331 -7.7709 0.0629 C 0 0 2 0 0 0 7.0677 -8.1439 -0.7441 H 0 0 0 0 0 0 6.9928 -8.3046 1.4030 C 0 0 0 0 0 0 8.4137 -7.8670 1.7183 C 0 0 0 0 0 0 9.5001 -8.4479 1.0312 C 0 0 0 0 0 0 10.8152 -8.0202 1.2972 C 0 0 0 0 0 0 11.0498 -7.0119 2.2518 C 0 0 0 0 0 0 9.9683 -6.4319 2.9419 C 0 0 0 0 0 0 8.6528 -6.8589 2.6771 C 0 0 0 0 0 0 6.4571 -6.3064 0.0643 N 0 0 0 0 0 0 7.3667 -5.5444 -0.5466 C 0 0 0 0 0 0 8.2544 -5.9899 -1.2691 O 0 0 0 0 0 0 7.2237 -4.0815 -0.2572 C 0 0 0 0 0 0 5.9566 -3.4860 -0.4226 C 0 0 0 0 0 0 5.8101 -2.1162 -0.1687 C 0 0 0 0 0 0 6.8265 -1.3424 0.2424 N 0 0 0 0 0 0 8.0447 -1.8909 0.4136 C 0 0 0 0 0 0 8.3050 -3.2686 0.1802 C 0 0 0 0 0 0 9.6094 -3.7789 0.4094 C 0 0 0 0 0 0 10.6435 -2.9345 0.8521 C 0 0 0 0 0 0 10.3886 -1.5714 1.0733 C 0 0 0 0 0 0 9.0955 -1.0634 0.8551 C 0 0 0 0 0 0 4.5121 -1.4912 -0.3482 C 0 0 0 0 0 0 3.4144 -0.9760 -0.4929 C 0 0 0 0 0 0 2.1149 -0.3482 -0.6532 C 0 0 0 0 0 0 1.1901 -0.8635 -1.5846 C 0 0 0 0 0 0 -0.0710 -0.2538 -1.7385 C 0 0 0 0 0 0 -0.4093 0.8717 -0.9616 C 0 0 0 0 0 0 0.5138 1.3879 -0.0309 C 0 0 0 0 0 0 1.7750 0.7785 0.1232 C 0 0 0 0 0 0 -0.9691 -12.4007 -1.7038 H 0 0 0 0 0 0 -0.6546 -11.8805 -3.3593 H 0 0 0 0 0 0 -0.7326 -13.5962 -2.9740 H 0 0 0 0 0 0 1.6426 -12.9054 -3.2359 H 0 0 0 0 0 0 1.3313 -13.4206 -1.5966 H 0 0 0 0 0 0 1.0821 -11.0260 -0.8897 H 0 0 0 0 0 0 1.3942 -10.5100 -2.5322 H 0 0 0 0 0 0 3.6827 -11.5552 -2.4282 H 0 0 0 0 0 0 3.3701 -12.0728 -0.7819 H 0 0 0 0 0 0 2.9091 -9.2602 -0.9125 H 0 0 0 0 0 0 6.3392 -8.0071 2.2246 H 0 0 0 0 0 0 6.9825 -9.3958 1.4021 H 0 0 0 0 0 0 9.3291 -9.2133 0.2875 H 0 0 0 0 0 0 11.6436 -8.4620 0.7626 H 0 0 0 0 0 0 12.0587 -6.6814 2.4516 H 0 0 0 0 0 0 10.1472 -5.6532 3.6692 H 0 0 0 0 0 0 7.8307 -6.3981 3.2052 H 0 0 0 0 0 0 5.7352 -5.8320 0.5845 H 0 0 0 0 0 0 5.1110 -4.0631 -0.7711 H 0 0 0 0 0 0 9.8428 -4.8230 0.2543 H 0 0 0 0 0 0 11.6336 -3.3373 1.0191 H 0 0 0 0 0 0 11.1799 -0.9175 1.4109 H 0 0 0 0 0 0 8.8900 -0.0184 1.0269 H 0 0 0 0 0 0 1.4452 -1.7257 -2.1839 H 0 0 0 0 0 0 -0.7779 -0.6493 -2.4533 H 0 0 0 0 0 0 -1.3762 1.3398 -1.0801 H 0 0 0 0 0 0 0.2563 2.2517 0.5646 H 0 0 0 0 0 0 2.4809 1.1786 0.8373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 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 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 50 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 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 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 58 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 3 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC02005128 > 10_S_19_8_12_11 > -32.3642 > 0.000142245 > 1 > 10_S_19_8_12_11 $$$$ ZINC02007253 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.3369 3.4110 4.8671 C 0 0 0 0 0 0 3.1535 2.6019 3.8542 C 0 0 0 0 0 0 4.5864 3.1306 3.6916 C 0 0 0 0 0 0 5.3845 2.3094 2.6701 C 0 0 0 0 0 0 6.8159 2.8354 2.4421 C 0 0 0 0 0 0 7.5843 1.9935 1.4221 C 0 0 0 0 0 0 8.6456 1.4482 1.7059 O 0 0 0 0 0 0 6.9789 1.8816 0.1747 N 0 0 0 0 0 0 7.5870 1.0263 -1.1783 S 0 0 0 0 0 0 8.7484 1.7702 -1.6871 O 0 0 0 0 0 0 6.4203 0.7924 -2.0446 O 0 0 0 0 0 0 8.1254 -0.5618 -0.5077 C 0 0 0 0 0 0 9.4995 -0.8743 -0.5489 C 0 0 0 0 0 0 9.9631 -2.0942 -0.0193 C 0 0 0 0 0 0 9.0516 -3.0027 0.5519 C 0 0 0 0 0 0 7.6778 -2.6951 0.5954 C 0 0 0 0 0 0 7.2018 -1.4706 0.0708 C 0 0 0 0 0 0 5.8150 -1.1675 0.0925 N 0 0 0 0 0 0 5.0419 -1.1446 1.1872 C 0 0 0 0 0 0 5.3765 -1.6305 2.2656 O 0 0 0 0 0 0 3.6871 -0.5089 1.0244 C 0 0 0 0 0 0 2.6668 -0.7996 1.9583 C 0 0 0 0 0 0 1.4111 -0.1669 1.8731 C 0 0 0 0 0 0 1.1621 0.7707 0.8529 C 0 0 0 0 0 0 2.1695 1.0670 -0.0855 C 0 0 0 0 0 0 3.4259 0.4346 -0.0004 C 0 0 0 0 0 0 -0.1237 1.4408 0.7772 C 0 0 0 0 0 0 -1.1994 2.0163 0.7264 C 0 0 0 0 0 0 -2.4750 2.7098 0.6791 C 0 0 0 0 0 0 -2.7435 3.7567 1.5845 C 0 0 0 0 0 0 -3.9807 4.4297 1.5387 C 0 0 0 0 0 0 -4.9511 4.0570 0.5878 C 0 0 0 0 0 0 -4.6841 3.0110 -0.3175 C 0 0 0 0 0 0 -3.4470 2.3377 -0.2719 C 0 0 0 0 0 0 2.7938 3.3823 5.8568 H 0 0 0 0 0 0 2.2540 4.4554 4.5650 H 0 0 0 0 0 0 1.3263 3.0114 4.9571 H 0 0 0 0 0 0 2.6425 2.6177 2.8903 H 0 0 0 0 0 0 3.1802 1.5567 4.1667 H 0 0 0 0 0 0 5.0960 3.1105 4.6563 H 0 0 0 0 0 0 4.5544 4.1754 3.3792 H 0 0 0 0 0 0 4.8338 2.3020 1.7295 H 0 0 0 0 0 0 5.4323 1.2718 3.0061 H 0 0 0 0 0 0 7.3689 2.8282 3.3824 H 0 0 0 0 0 0 6.7970 3.8700 2.0989 H 0 0 0 0 0 0 6.1678 2.4410 -0.0672 H 0 0 0 0 0 0 10.1965 -0.1684 -0.9768 H 0 0 0 0 0 0 11.0180 -2.3283 -0.0451 H 0 0 0 0 0 0 9.4065 -3.9371 0.9632 H 0 0 0 0 0 0 6.9919 -3.4023 1.0408 H 0 0 0 0 0 0 5.4418 -0.7047 -0.7252 H 0 0 0 0 0 0 2.8515 -1.5041 2.7579 H 0 0 0 0 0 0 0.6444 -0.3956 2.5998 H 0 0 0 0 0 0 1.9817 1.7879 -0.8689 H 0 0 0 0 0 0 4.1787 0.7015 -0.7263 H 0 0 0 0 0 0 -2.0018 4.0451 2.3155 H 0 0 0 0 0 0 -4.1845 5.2314 2.2336 H 0 0 0 0 0 0 -5.9000 4.5730 0.5528 H 0 0 0 0 0 0 -5.4275 2.7240 -1.0469 H 0 0 0 0 0 0 -3.2460 1.5356 -0.9676 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 3 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02007253 > -4.7777 > 0.000120858 > 1 $$$$ ZINC02009631 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -2.0000 4.0047 -3.7128 C 0 0 0 0 0 0 -1.3531 3.4135 -2.4818 C 0 0 0 0 0 0 -2.0613 2.5902 -1.5948 C 0 0 0 0 0 0 -1.3333 2.1220 -0.4912 C 0 0 0 0 0 0 -0.0465 2.4338 -0.3022 N 0 0 0 0 0 0 0.5051 3.2835 -1.1657 C 0 0 0 0 0 0 -0.0632 3.7079 -2.2963 N 0 0 0 0 0 0 1.8118 3.5223 -0.9498 O 0 0 0 0 0 0 2.4200 4.6470 -1.5985 C 0 0 1 0 0 0 2.1924 4.6423 -2.6645 H 0 0 0 0 0 0 1.8221 5.9585 -1.0283 C 0 0 0 0 0 0 1.3643 5.9502 0.1366 O 0 0 0 0 0 0 3.9858 4.5146 -1.4485 C 0 0 0 0 0 0 4.3577 4.4043 0.0454 C 0 0 0 0 0 0 4.7845 5.5459 0.7639 C 0 0 0 0 0 0 5.1308 5.4541 2.1260 C 0 0 0 0 0 0 5.0493 4.2173 2.7926 C 0 0 0 0 0 0 4.6102 3.0758 2.0964 C 0 0 0 0 0 0 4.2634 3.1709 0.7345 C 0 0 0 0 0 0 4.5667 3.2874 -2.1925 C 0 0 0 0 0 0 5.9704 3.1118 -2.1947 C 0 0 0 0 0 0 6.5675 2.0237 -2.8594 C 0 0 0 0 0 0 5.7642 1.0895 -3.5381 C 0 0 0 0 0 0 4.3665 1.2501 -3.5510 C 0 0 0 0 0 0 3.7717 2.3405 -2.8864 C 0 0 0 0 0 0 4.6782 5.6604 -1.9704 O 0 0 0 0 0 0 4.4112 6.0267 -3.3229 C 0 0 0 0 0 0 5.4722 7.0238 -3.7983 C 0 0 0 0 0 0 6.2186 6.6945 -4.7252 O 0 0 0 0 0 0 5.5676 8.3581 -3.1307 C 0 0 0 0 0 0 4.6873 8.7458 -2.0984 C 0 0 0 0 0 0 4.8034 10.0090 -1.4940 C 0 0 0 0 0 0 5.8065 10.9195 -1.9068 C 0 0 0 0 0 0 6.6966 10.5444 -2.9394 C 0 0 0 0 0 0 6.5677 9.2672 -3.5426 C 0 0 0 0 0 0 7.6573 11.4664 -3.3051 O 0 0 0 0 0 0 8.5687 11.1172 -4.3348 C 0 0 0 0 0 0 5.9726 12.1733 -1.3533 O 0 0 0 0 0 0 5.0779 12.5734 -0.3264 C 0 0 0 0 0 0 -1.9594 1.2238 0.5503 C 0 0 0 0 0 0 -1.6943 5.0453 -3.8301 H 0 0 0 0 0 0 -1.6905 3.4532 -4.5997 H 0 0 0 0 0 0 -3.0862 3.9747 -3.6394 H 0 0 0 0 0 0 -3.1011 2.3468 -1.7445 H 0 0 0 0 0 0 4.8203 6.5080 0.2733 H 0 0 0 0 0 0 5.4386 6.3411 2.6584 H 0 0 0 0 0 0 5.3009 4.1504 3.8401 H 0 0 0 0 0 0 4.5213 2.1290 2.6067 H 0 0 0 0 0 0 3.9053 2.2936 0.2165 H 0 0 0 0 0 0 6.5901 3.8297 -1.6759 H 0 0 0 0 0 0 7.6413 1.9109 -2.8469 H 0 0 0 0 0 0 6.2186 0.2539 -4.0493 H 0 0 0 0 0 0 3.7437 0.5384 -4.0723 H 0 0 0 0 0 0 2.6972 2.4300 -2.9272 H 0 0 0 0 0 0 4.4476 5.1526 -3.9726 H 0 0 0 0 0 0 3.4262 6.4727 -3.4399 H 0 0 0 0 0 0 3.9066 8.0857 -1.7479 H 0 0 0 0 0 0 4.0977 10.2450 -0.7125 H 0 0 0 0 0 0 7.2346 8.9588 -4.3325 H 0 0 0 0 0 0 9.1624 10.2436 -4.0621 H 0 0 0 0 0 0 8.0520 10.9260 -5.2763 H 0 0 0 0 0 0 9.2578 11.9451 -4.4996 H 0 0 0 0 0 0 5.3324 13.5817 -0.0009 H 0 0 0 0 0 0 4.0464 12.5919 -0.6811 H 0 0 0 0 0 0 5.1502 11.9183 0.5428 H 0 0 0 0 0 0 -1.5582 0.2147 0.4618 H 0 0 0 0 0 0 -1.7330 1.5983 1.5490 H 0 0 0 0 0 0 -3.0419 1.1824 0.4369 H 0 0 0 0 0 0 1.7728 6.9509 -1.7918 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 40 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 69 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 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 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 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 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC02009631 > 9_R_8_11_13_10 > -64.5402 > 0.000105197 > 1 > 9_R_8_11_13_10 $$$$ ZINC02009634 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.1386 -3.7844 -0.1476 C 0 0 0 0 0 0 2.8095 -2.5022 0.2885 C 0 0 0 0 0 0 4.1436 -2.4773 0.7144 C 0 0 0 0 0 0 4.6423 -1.2233 1.0813 C 0 0 0 0 0 0 3.8710 -0.1289 1.0692 N 0 0 0 0 0 0 2.6492 -0.2480 0.5527 C 0 0 0 0 0 0 2.0559 -1.3981 0.2412 N 0 0 0 0 0 0 1.8324 0.8227 0.5228 O 0 0 0 0 0 0 2.4125 2.1338 0.5837 C 0 0 1 0 0 0 3.0984 2.1965 1.4286 H 0 0 0 0 0 0 3.2615 2.3890 -0.6897 C 0 0 0 0 0 0 2.9815 1.7465 -1.7272 O 0 0 0 0 0 0 1.2569 3.1805 0.8349 C 0 0 0 0 0 0 0.1949 3.0575 -0.2775 C 0 0 0 0 0 0 0.2044 3.9458 -1.3781 C 0 0 0 0 0 0 -0.7624 3.8427 -2.3972 C 0 0 0 0 0 0 -1.7516 2.8437 -2.3327 C 0 0 0 0 0 0 -1.7649 1.9422 -1.2521 C 0 0 0 0 0 0 -0.7961 2.0470 -0.2350 C 0 0 0 0 0 0 0.5575 2.9997 2.2045 C 0 0 0 0 0 0 -0.4272 3.9444 2.5775 C 0 0 0 0 0 0 -1.0967 3.8503 3.8124 C 0 0 0 0 0 0 -0.7876 2.8039 4.7002 C 0 0 0 0 0 0 0.1933 1.8581 4.3494 C 0 0 0 0 0 0 0.8628 1.9556 3.1137 C 0 0 0 0 0 0 1.7392 4.5339 0.8186 O 0 0 0 0 0 0 2.8240 4.8399 1.6931 C 0 0 0 0 0 0 2.9657 6.3568 1.8691 C 0 0 0 0 0 0 2.0409 7.1078 1.5430 O 0 0 0 0 0 0 4.2144 6.8665 2.5179 C 0 0 0 0 0 0 5.3049 6.0198 2.8380 C 0 0 0 0 0 0 6.4625 6.5428 3.4474 C 0 0 0 0 0 0 6.5476 7.9157 3.7444 C 0 0 0 0 0 0 5.4738 8.7679 3.4274 C 0 0 0 0 0 0 4.3168 8.2458 2.8166 C 0 0 0 0 0 0 5.9511 -1.1073 1.4980 O 0 0 0 0 0 0 6.4832 0.2124 1.5810 C 0 0 0 0 0 0 1.1947 -3.9135 0.3817 H 0 0 0 0 0 0 1.9305 -3.7458 -1.2169 H 0 0 0 0 0 0 2.7694 -4.6496 0.0525 H 0 0 0 0 0 0 4.7681 -3.3552 0.7402 H 0 0 0 0 0 0 0.9768 4.6979 -1.4541 H 0 0 0 0 0 0 -0.7267 4.5220 -3.2352 H 0 0 0 0 0 0 -2.4836 2.7567 -3.1211 H 0 0 0 0 0 0 -2.5058 1.1588 -1.2075 H 0 0 0 0 0 0 -0.8019 1.3359 0.5776 H 0 0 0 0 0 0 -0.6623 4.7524 1.8980 H 0 0 0 0 0 0 -1.8453 4.5835 4.0734 H 0 0 0 0 0 0 -1.2998 2.7281 5.6478 H 0 0 0 0 0 0 0.4373 1.0535 5.0272 H 0 0 0 0 0 0 1.6128 1.2138 2.8879 H 0 0 0 0 0 0 2.6703 4.3999 2.6778 H 0 0 0 0 0 0 3.7494 4.4403 1.2923 H 0 0 0 0 0 0 5.2838 4.9627 2.6150 H 0 0 0 0 0 0 7.2887 5.8863 3.6789 H 0 0 0 0 0 0 7.4379 8.3146 4.2076 H 0 0 0 0 0 0 5.5364 9.8235 3.6471 H 0 0 0 0 0 0 3.5001 8.9115 2.5732 H 0 0 0 0 0 0 7.5466 0.1641 1.8115 H 0 0 0 0 0 0 6.3710 0.7476 0.6357 H 0 0 0 0 0 0 5.9962 0.7886 2.3689 H 0 0 0 0 0 0 4.2491 3.1537 -0.5814 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 36 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 62 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02009634 > 9_R_8_11_13_10 > -74.3245 > 8.99141e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC02009637 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.8183 5.8813 -1.8029 C 0 0 0 0 0 0 -1.2252 4.6152 -1.2300 C 0 0 0 0 0 0 -2.0281 3.5472 -0.8046 C 0 0 0 0 0 0 -1.3389 2.4416 -0.2855 C 0 0 0 0 0 0 -0.0043 2.4052 -0.2100 N 0 0 0 0 0 0 0.6545 3.5049 -0.5693 C 0 0 0 0 0 0 0.1085 4.5665 -1.1679 N 0 0 0 0 0 0 1.9944 3.3899 -0.5142 O 0 0 0 0 0 0 2.7890 4.5827 -0.5662 C 0 0 1 0 0 0 2.4736 5.2098 -1.3998 H 0 0 0 0 0 0 2.5570 5.4175 0.7209 C 0 0 0 0 0 0 2.1203 4.8323 1.7383 O 0 0 0 0 0 0 4.2897 4.1669 -0.8312 C 0 0 0 0 0 0 4.7615 3.1992 0.2741 C 0 0 0 0 0 0 5.5161 3.6780 1.3705 C 0 0 0 0 0 0 5.9533 2.8022 2.3832 C 0 0 0 0 0 0 5.6362 1.4326 2.3168 C 0 0 0 0 0 0 4.8724 0.9436 1.2406 C 0 0 0 0 0 0 4.4357 1.8220 0.2298 C 0 0 0 0 0 0 4.4996 3.4846 -2.2055 C 0 0 0 0 0 0 5.8195 3.1440 -2.5838 C 0 0 0 0 0 0 6.0877 2.5328 -3.8234 C 0 0 0 0 0 0 5.0328 2.2540 -4.7111 C 0 0 0 0 0 0 3.7140 2.5922 -4.3557 C 0 0 0 0 0 0 3.4487 3.2052 -3.1154 C 0 0 0 0 0 0 5.1780 5.2961 -0.8185 O 0 0 0 0 0 0 4.8488 6.3817 -1.6833 C 0 0 0 0 0 0 6.0525 7.3154 -1.8610 C 0 0 0 0 0 0 7.1850 6.9334 -1.5489 O 0 0 0 0 0 0 5.8095 8.6487 -2.4964 C 0 0 0 0 0 0 4.5079 9.1206 -2.7994 C 0 0 0 0 0 0 4.3254 10.3837 -3.3964 C 0 0 0 0 0 0 5.4373 11.1918 -3.6978 C 0 0 0 0 0 0 6.7346 10.7369 -3.3978 C 0 0 0 0 0 0 6.9176 9.4748 -2.7993 C 0 0 0 0 0 0 -2.0659 1.2140 0.2125 C 0 0 0 0 0 0 -1.3043 6.7512 -1.3919 H 0 0 0 0 0 0 -1.7021 5.8924 -2.8859 H 0 0 0 0 0 0 -2.8769 5.9648 -1.5604 H 0 0 0 0 0 0 -3.1045 3.5821 -0.8579 H 0 0 0 0 0 0 5.7397 4.7326 1.4481 H 0 0 0 0 0 0 6.5150 3.1925 3.2182 H 0 0 0 0 0 0 5.9595 0.7646 3.1005 H 0 0 0 0 0 0 4.6046 -0.1009 1.1948 H 0 0 0 0 0 0 3.8304 1.4407 -0.5791 H 0 0 0 0 0 0 6.6320 3.3630 -1.9045 H 0 0 0 0 0 0 7.1040 2.2812 -4.0880 H 0 0 0 0 0 0 5.2346 1.7844 -5.6623 H 0 0 0 0 0 0 2.8994 2.3838 -5.0333 H 0 0 0 0 0 0 2.4246 3.4556 -2.8861 H 0 0 0 0 0 0 4.5537 6.0222 -2.6684 H 0 0 0 0 0 0 4.0173 6.9456 -1.2739 H 0 0 0 0 0 0 3.6280 8.5361 -2.5722 H 0 0 0 0 0 0 3.3266 10.7330 -3.6145 H 0 0 0 0 0 0 5.2942 12.1614 -4.1514 H 0 0 0 0 0 0 7.5912 11.3557 -3.6207 H 0 0 0 0 0 0 7.9190 9.1382 -2.5686 H 0 0 0 0 0 0 -1.8864 0.3760 -0.4602 H 0 0 0 0 0 0 -1.7018 0.9440 1.2041 H 0 0 0 0 0 0 -3.1391 1.3888 0.2768 H 0 0 0 0 0 0 2.7406 6.6555 0.6502 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 61 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 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 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 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC02009637 > 9_R_8_11_13_10 > -60.3138 > 5.80243e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC02014573 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.8545 6.8418 1.4325 C 0 0 0 0 0 0 2.3939 5.9614 2.3903 C 0 0 0 0 0 0 3.1395 4.8406 1.9764 C 0 0 0 0 0 0 3.3515 4.6015 0.6020 C 0 0 0 0 0 0 2.8013 5.4788 -0.3561 C 0 0 0 0 0 0 2.0563 6.5996 0.0597 C 0 0 0 0 0 0 4.1340 3.4277 0.1714 C 0 0 0 0 0 0 3.9378 2.1447 0.5060 C 0 0 0 0 0 0 4.9734 1.4034 -0.0656 N 0 0 0 0 0 0 5.8314 2.2509 -0.6688 C 0 0 0 0 0 0 6.8756 1.9538 -1.2482 O 0 0 0 0 0 0 5.3390 3.4923 -0.5177 N 0 0 0 0 0 0 5.9893 4.7328 -0.9541 C 0 0 0 0 0 0 6.6313 5.4860 0.2245 C 0 0 0 0 0 0 7.2651 6.8158 -0.2048 C 0 0 0 0 0 0 7.8270 7.6062 0.9859 C 0 0 0 0 0 0 8.4264 8.9567 0.5711 C 0 0 0 0 0 0 8.9336 9.7643 1.7758 C 0 0 0 0 0 0 9.5177 11.1236 1.3747 C 0 0 0 0 0 0 10.0559 12.0580 2.8292 S 0 0 0 0 0 0 8.8142 12.2050 3.5996 O 0 0 0 0 0 0 11.0595 11.1722 3.4331 O 0 0 0 0 0 0 5.0261 -0.0217 -0.1459 C 0 0 0 0 0 0 6.2361 -0.7080 0.1111 C 0 0 0 0 0 0 6.2909 -2.1133 0.0416 C 0 0 0 0 0 0 5.1371 -2.8491 -0.2877 C 0 0 0 0 0 0 3.9295 -2.1765 -0.5525 C 0 0 0 0 0 0 3.8747 -0.7709 -0.4852 C 0 0 0 0 0 0 2.8101 1.5829 1.2800 C 0 0 0 0 0 0 1.4821 1.9626 0.9880 C 0 0 0 0 0 0 0.4147 1.4376 1.7424 C 0 0 0 0 0 0 0.6705 0.5341 2.7922 C 0 0 0 0 0 0 1.9945 0.1579 3.0905 C 0 0 0 0 0 0 3.0628 0.6843 2.3388 C 0 0 0 0 0 0 1.2907 7.7067 1.7518 H 0 0 0 0 0 0 2.2430 6.1501 3.4435 H 0 0 0 0 0 0 3.5563 4.1720 2.7161 H 0 0 0 0 0 0 2.9520 5.2969 -1.4101 H 0 0 0 0 0 0 1.6451 7.2777 -0.6739 H 0 0 0 0 0 0 6.7568 4.5054 -1.6967 H 0 0 0 0 0 0 5.2709 5.3695 -1.4672 H 0 0 0 0 0 0 5.8825 5.6876 0.9908 H 0 0 0 0 0 0 7.3892 4.8569 0.6939 H 0 0 0 0 0 0 8.0599 6.6280 -0.9280 H 0 0 0 0 0 0 6.5180 7.4244 -0.7160 H 0 0 0 0 0 0 7.0337 7.7785 1.7148 H 0 0 0 0 0 0 8.5889 7.0145 1.4954 H 0 0 0 0 0 0 9.2471 8.7947 -0.1286 H 0 0 0 0 0 0 7.6747 9.5418 0.0401 H 0 0 0 0 0 0 8.1204 9.9270 2.4848 H 0 0 0 0 0 0 9.6936 9.1983 2.3165 H 0 0 0 0 0 0 10.4010 11.0314 0.7515 H 0 0 0 0 0 0 8.7927 11.7618 0.8806 H 0 0 0 0 0 0 7.1328 -0.1583 0.3617 H 0 0 0 0 0 0 7.2221 -2.6241 0.2385 H 0 0 0 0 0 0 5.1804 -3.9273 -0.3421 H 0 0 0 0 0 0 3.0432 -2.7374 -0.8105 H 0 0 0 0 0 0 2.9405 -0.2736 -0.7006 H 0 0 0 0 0 0 1.2773 2.6590 0.1875 H 0 0 0 0 0 0 -0.6001 1.7320 1.5172 H 0 0 0 0 0 0 -0.1486 0.1327 3.3714 H 0 0 0 0 0 0 2.1928 -0.5327 3.8973 H 0 0 0 0 0 0 4.0777 0.3948 2.5724 H 0 0 0 0 0 0 10.5795 13.2938 2.2347 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 9 23 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 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 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 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 64 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC02014573 > 13.199 > 7.44841e-05 > 1 $$$$ ZINC02022589 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.8281 3.3052 -2.5166 C 0 0 0 0 0 0 3.7161 3.1956 -0.9933 C 0 0 0 0 0 0 2.3657 2.6876 -0.5716 C 0 0 0 0 0 0 2.0608 1.3744 -0.2988 C 0 0 0 0 0 0 0.6956 1.3181 0.0028 N 0 0 0 0 0 0 -0.1044 0.2664 0.3297 C 0 0 0 0 0 0 -1.4371 0.4794 0.5794 C 0 0 0 0 0 0 -1.9579 1.7424 0.4995 N 0 0 0 0 0 0 -1.2073 2.7640 0.1948 C 0 0 0 0 0 0 0.1749 2.6203 -0.0830 C 0 0 0 0 0 0 1.1954 3.4750 -0.4256 C 0 0 0 0 0 0 0.9887 4.9078 -0.6156 C 0 0 0 0 0 0 0.4960 5.4012 -1.6304 O 0 0 0 0 0 0 1.4862 5.8110 0.5468 C 0 0 0 0 0 0 2.6640 5.8623 0.9072 O 0 0 0 0 0 0 0.5340 6.5300 1.1311 N 0 0 0 0 0 0 -1.7779 4.0072 0.1211 O 0 0 0 0 0 0 -2.9754 4.2591 0.8512 C 0 0 0 0 0 0 -3.0553 5.7443 1.2007 C 0 0 0 0 0 0 -2.0687 6.4644 0.9164 O 0 0 0 0 0 0 -2.3419 -0.6758 0.9431 C 0 0 0 0 0 0 2.9610 0.1722 -0.3083 C 0 0 0 0 0 0 3.2393 -0.3489 -1.7192 C 0 0 0 0 0 0 2.1380 -0.7549 -2.5066 C 0 0 0 0 0 0 2.3243 -1.2436 -3.8129 C 0 0 0 0 0 0 3.6208 -1.3353 -4.3488 C 0 0 0 0 0 0 4.7270 -0.9348 -3.5768 C 0 0 0 0 0 0 4.5490 -0.4417 -2.2671 C 0 0 0 0 0 0 5.7347 -0.0278 -1.5301 C 0 0 0 0 0 0 6.7055 0.3633 -0.9013 C 0 0 0 0 0 0 7.8304 0.8714 -0.1364 C 0 0 0 0 0 0 7.7140 2.0925 0.5586 C 0 0 0 0 0 0 8.8032 2.5879 1.3024 C 0 0 0 0 0 0 10.0103 1.8632 1.3524 C 0 0 0 0 0 0 10.1280 0.6427 0.6583 C 0 0 0 0 0 0 9.0386 0.1469 -0.0857 C 0 0 0 0 0 0 3.0855 3.9989 -2.9127 H 0 0 0 0 0 0 4.8138 3.6646 -2.8104 H 0 0 0 0 0 0 3.6668 2.3381 -2.9930 H 0 0 0 0 0 0 3.9169 4.1700 -0.5500 H 0 0 0 0 0 0 4.5053 2.5461 -0.6186 H 0 0 0 0 0 0 0.3516 -0.7122 0.3762 H 0 0 0 0 0 0 -0.4757 6.4411 0.8635 H 0 0 0 0 0 0 0.7524 7.1424 1.8890 H 0 0 0 0 0 0 -3.8431 3.9714 0.2578 H 0 0 0 0 0 0 -3.0057 3.7066 1.7914 H 0 0 0 0 0 0 -1.9901 -1.1633 1.8520 H 0 0 0 0 0 0 -3.3603 -0.3260 1.1175 H 0 0 0 0 0 0 -2.3671 -1.4083 0.1368 H 0 0 0 0 0 0 3.8735 0.4191 0.2303 H 0 0 0 0 0 0 2.5275 -0.6422 0.2689 H 0 0 0 0 0 0 1.1352 -0.6788 -2.1126 H 0 0 0 0 0 0 1.4700 -1.5397 -4.4044 H 0 0 0 0 0 0 3.7668 -1.7046 -5.3531 H 0 0 0 0 0 0 5.7197 -1.0000 -3.9983 H 0 0 0 0 0 0 6.7898 2.6526 0.5235 H 0 0 0 0 0 0 8.7090 3.5242 1.8334 H 0 0 0 0 0 0 10.8448 2.2444 1.9233 H 0 0 0 0 0 0 11.0529 0.0862 0.6960 H 0 0 0 0 0 0 9.1309 -0.7893 -0.6170 H 0 0 0 0 0 0 -4.0868 6.1406 1.7832 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 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 16 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 20 2 0 0 0 19 61 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 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 29 1 0 0 0 29 30 3 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC02022589 > -57.9147 > 0.000117652 > 1 $$$$ ZINC02049484 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.7841 3.0974 0.1942 C 0 0 0 0 0 0 2.8900 1.8566 0.1329 C 0 0 0 0 0 0 1.6113 2.2354 -0.3438 O 0 0 0 0 0 0 0.6128 1.3311 -0.3639 C 0 0 0 0 0 0 0.7715 0.1517 -0.0435 O 0 0 0 0 0 0 -0.6927 1.9371 -0.7691 C 0 0 0 0 0 0 -1.6855 1.2218 -1.3631 C 0 0 0 0 0 0 -2.8906 1.8476 -1.7008 N 0 0 0 0 0 0 -3.1076 3.1123 -1.5309 C 0 0 0 0 0 0 -2.1598 3.9760 -0.9926 N 0 0 0 0 0 0 -2.4844 5.2850 -0.9234 C 0 0 0 0 0 0 -1.6976 6.1508 -0.5366 O 0 0 0 0 0 0 -3.8363 5.5528 -1.3930 C 0 0 0 0 0 0 -4.3848 6.7869 -1.3535 C 0 0 0 0 0 0 -5.7124 7.2091 -1.8334 C 0 0 0 0 0 0 -6.3273 6.6486 -2.9749 C 0 0 0 0 0 0 -7.6076 7.0742 -3.3754 C 0 0 0 0 0 0 -8.2890 8.0610 -2.6387 C 0 0 0 0 0 0 -7.6895 8.6345 -1.4915 C 0 0 0 0 0 0 -6.4063 8.1991 -1.1059 C 0 0 0 0 0 0 -8.2779 9.6023 -0.7094 O 0 0 0 0 0 0 -9.5850 10.0565 -1.0648 C 0 0 0 0 0 0 -10.1195 11.1224 -0.0997 C 0 0 0 0 0 0 -9.4201 11.4523 0.8844 O 0 0 0 0 0 0 -4.5853 4.0499 -1.9238 S 0 0 0 0 0 0 -0.9041 3.4223 -0.4344 C 0 0 1 0 0 0 -0.1130 3.9604 -0.9600 H 0 0 0 0 0 0 -0.7489 3.7210 1.0596 C 0 0 0 0 0 0 -1.6291 3.1294 1.9919 C 0 0 0 0 0 0 -1.4922 3.3994 3.3670 C 0 0 0 0 0 0 -0.4763 4.2639 3.8175 C 0 0 0 0 0 0 0.4020 4.8592 2.8920 C 0 0 0 0 0 0 0.2661 4.5888 1.5168 C 0 0 0 0 0 0 -1.5896 -0.1825 -1.8073 C 0 0 0 0 0 0 -0.6365 -0.5705 -2.7741 C 0 0 0 0 0 0 -0.5735 -1.9107 -3.2038 C 0 0 0 0 0 0 -1.4687 -2.8627 -2.6775 C 0 0 0 0 0 0 -2.4306 -2.4742 -1.7244 C 0 0 0 0 0 0 -2.4941 -1.1346 -1.2931 C 0 0 0 0 0 0 3.8915 3.5529 -0.7903 H 0 0 0 0 0 0 3.3653 3.8457 0.8678 H 0 0 0 0 0 0 4.7793 2.8407 0.5566 H 0 0 0 0 0 0 2.8010 1.4114 1.1252 H 0 0 0 0 0 0 3.3232 1.1051 -0.5286 H 0 0 0 0 0 0 -3.7755 7.5948 -0.9690 H 0 0 0 0 0 0 -5.8182 5.9056 -3.5681 H 0 0 0 0 0 0 -8.0704 6.6469 -4.2522 H 0 0 0 0 0 0 -9.2696 8.3662 -2.9709 H 0 0 0 0 0 0 -5.9616 8.6402 -0.2252 H 0 0 0 0 0 0 -9.5737 10.4897 -2.0654 H 0 0 0 0 0 0 -10.2883 9.2232 -1.0593 H 0 0 0 0 0 0 -2.4122 2.4652 1.6552 H 0 0 0 0 0 0 -2.1699 2.9467 4.0762 H 0 0 0 0 0 0 -0.3760 4.4767 4.8718 H 0 0 0 0 0 0 1.1746 5.5316 3.2352 H 0 0 0 0 0 0 0.9358 5.0606 0.8123 H 0 0 0 0 0 0 0.0474 0.1574 -3.1844 H 0 0 0 0 0 0 0.1611 -2.2075 -3.9378 H 0 0 0 0 0 0 -1.4200 -3.8903 -3.0070 H 0 0 0 0 0 0 -3.1214 -3.2017 -1.3242 H 0 0 0 0 0 0 -3.2354 -0.8343 -0.5669 H 0 0 0 0 0 0 -11.2462 11.5948 -0.3713 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 2 0 0 0 23 62 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02049484 > 26_S_10_6_28_27 > 44.0907 > 8.5728e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC02049486 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.6806 -3.2581 -1.4401 C 0 0 0 0 0 0 -3.2098 -2.1310 -0.5497 C 0 0 0 0 0 0 -2.3816 -0.9951 -0.7171 O 0 0 0 0 0 0 -2.6792 0.1567 -0.0881 C 0 0 0 0 0 0 -3.6252 0.2469 0.6962 O 0 0 0 0 0 0 -1.7112 1.2591 -0.4079 C 0 0 0 0 0 0 -1.9090 2.5530 -0.0305 C 0 0 0 0 0 0 -0.9084 3.5065 -0.2537 N 0 0 0 0 0 0 0.2875 3.1991 -0.6424 C 0 0 0 0 0 0 0.6656 1.8929 -0.9312 N 0 0 0 0 0 0 1.9579 1.6774 -1.2527 C 0 0 0 0 0 0 2.4156 0.5515 -1.4640 O 0 0 0 0 0 0 2.7368 2.9061 -1.2986 C 0 0 0 0 0 0 4.0595 2.9096 -1.5752 C 0 0 0 0 0 0 4.9655 4.0648 -1.6995 C 0 0 0 0 0 0 6.3028 3.9166 -1.2773 C 0 0 0 0 0 0 7.2002 4.9983 -1.3522 C 0 0 0 0 0 0 6.7690 6.2424 -1.8495 C 0 0 0 0 0 0 5.4309 6.4114 -2.2800 C 0 0 0 0 0 0 4.5460 5.3188 -2.1981 C 0 0 0 0 0 0 4.9185 7.5847 -2.7845 O 0 0 0 0 0 0 5.7841 8.7169 -2.8781 C 0 0 0 0 0 0 5.0741 9.9503 -3.4503 C 0 0 0 0 0 0 3.8652 9.8610 -3.7622 O 0 0 0 0 0 0 1.7027 4.2741 -0.8894 S 0 0 0 0 0 0 -0.3805 0.8556 -1.0676 C 0 0 2 0 0 0 -0.0122 -0.0047 -0.5049 H 0 0 0 0 0 0 -0.5424 0.4335 -2.5319 C 0 0 0 0 0 0 -1.1224 1.3209 -3.4652 C 0 0 0 0 0 0 -1.2684 0.9388 -4.8124 C 0 0 0 0 0 0 -0.8336 -0.3317 -5.2357 C 0 0 0 0 0 0 -0.2496 -1.2187 -4.3112 C 0 0 0 0 0 0 -0.1028 -0.8365 -2.9639 C 0 0 0 0 0 0 -3.1520 3.1130 0.5338 C 0 0 0 0 0 0 -4.3512 3.0898 -0.2105 C 0 0 0 0 0 0 -5.5255 3.6526 0.3269 C 0 0 0 0 0 0 -5.5009 4.2503 1.6025 C 0 0 0 0 0 0 -4.3009 4.2897 2.3395 C 0 0 0 0 0 0 -3.1261 3.7259 1.8039 C 0 0 0 0 0 0 -3.2971 -4.1516 -1.3450 H 0 0 0 0 0 0 -2.6813 -2.9581 -2.4885 H 0 0 0 0 0 0 -1.6585 -3.5231 -1.1691 H 0 0 0 0 0 0 -3.2100 -2.4396 0.4967 H 0 0 0 0 0 0 -4.2373 -1.8859 -0.8228 H 0 0 0 0 0 0 4.5251 1.9570 -1.7897 H 0 0 0 0 0 0 6.6463 2.9697 -0.8872 H 0 0 0 0 0 0 8.2223 4.8776 -1.0261 H 0 0 0 0 0 0 7.4793 7.0538 -1.8952 H 0 0 0 0 0 0 3.5380 5.4677 -2.5528 H 0 0 0 0 0 0 6.1665 8.9818 -1.8918 H 0 0 0 0 0 0 6.6317 8.4908 -3.5257 H 0 0 0 0 0 0 -1.4561 2.3003 -3.1519 H 0 0 0 0 0 0 -1.7095 1.6238 -5.5221 H 0 0 0 0 0 0 -0.9407 -0.6219 -6.2706 H 0 0 0 0 0 0 0.0942 -2.1897 -4.6359 H 0 0 0 0 0 0 0.3577 -1.5179 -2.2630 H 0 0 0 0 0 0 -4.3706 2.6388 -1.1916 H 0 0 0 0 0 0 -6.4433 3.6287 -0.2418 H 0 0 0 0 0 0 -6.4008 4.6848 2.0128 H 0 0 0 0 0 0 -4.2783 4.7569 3.3130 H 0 0 0 0 0 0 -2.2029 3.7660 2.3632 H 0 0 0 0 0 0 5.7719 10.9827 -3.5664 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 2 0 0 0 23 62 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02049486 > 26_R_10_6_28_27 > 44.0754 > 5.08867e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC02049512 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 5.4393 -5.6107 12.0023 C 0 0 0 0 0 0 6.2307 -6.0506 10.7680 C 0 0 0 0 0 0 6.0066 -5.1230 9.7209 O 0 0 0 0 0 0 6.4602 -5.3944 8.4817 C 0 0 0 0 0 0 7.1290 -6.3949 8.2164 O 0 0 0 0 0 0 6.0148 -4.3776 7.4806 C 0 0 0 0 0 0 6.7309 -4.0846 6.3623 C 0 0 0 0 0 0 6.2489 -3.1361 5.4539 N 0 0 0 0 0 0 5.1549 -2.4684 5.6335 C 0 0 0 0 0 0 4.3448 -2.6308 6.7529 N 0 0 0 0 0 0 3.2484 -1.8470 6.8402 C 0 0 0 0 0 0 2.4966 -1.8500 7.8165 O 0 0 0 0 0 0 3.0770 -0.9890 5.6767 C 0 0 0 0 0 0 2.0445 -0.1247 5.5637 C 0 0 0 0 0 0 1.7205 0.7708 4.4396 C 0 0 0 0 0 0 1.9835 0.4390 3.0922 C 0 0 0 0 0 0 1.6752 1.3451 2.0596 C 0 0 0 0 0 0 1.1030 2.5986 2.3439 C 0 0 0 0 0 0 0.8372 2.9333 3.6935 C 0 0 0 0 0 0 1.1447 2.0259 4.7263 C 0 0 0 0 0 0 0.8386 3.4180 1.2709 O 0 0 0 0 0 0 0.2649 4.7013 1.5248 C 0 0 0 0 0 0 0.0352 5.5054 0.2386 C 0 0 0 0 0 0 0.3540 4.9947 -0.8587 O 0 0 0 0 0 0 4.4219 -1.2277 4.5653 S 0 0 0 0 0 0 4.6591 -3.6981 7.7325 C 0 0 1 0 0 0 4.7679 -3.1690 8.6811 H 0 0 0 0 0 0 3.5143 -4.7022 7.8982 C 0 0 0 0 0 0 3.1004 -5.4886 6.8031 C 0 0 0 0 0 0 2.0560 -6.4179 6.9589 C 0 0 0 0 0 0 1.4220 -6.5690 8.2073 C 0 0 0 0 0 0 1.8271 -5.7850 9.3161 C 0 0 0 0 0 0 2.8704 -4.8547 9.1446 C 0 0 0 0 0 0 1.2705 -5.8716 10.5734 O 0 0 0 0 0 0 0.1510 -6.7263 10.7498 C 0 0 0 0 0 0 8.0749 -4.6027 6.0391 C 0 0 0 0 0 0 9.1687 -4.3596 6.8983 C 0 0 0 0 0 0 10.4493 -4.8421 6.5636 C 0 0 0 0 0 0 10.6420 -5.5583 5.3659 C 0 0 0 0 0 0 9.5551 -5.7885 4.4997 C 0 0 0 0 0 0 8.2738 -5.3074 4.8337 C 0 0 0 0 0 0 5.6006 -6.2990 12.8316 H 0 0 0 0 0 0 5.7401 -4.6149 12.3280 H 0 0 0 0 0 0 4.3694 -5.5879 11.7920 H 0 0 0 0 0 0 5.9124 -7.0478 10.4595 H 0 0 0 0 0 0 7.2967 -6.0997 10.9937 H 0 0 0 0 0 0 1.3198 -0.1058 6.3672 H 0 0 0 0 0 0 2.4018 -0.5183 2.8260 H 0 0 0 0 0 0 1.8734 1.0845 1.0300 H 0 0 0 0 0 0 0.3988 3.8833 3.9580 H 0 0 0 0 0 0 0.9381 2.3074 5.7482 H 0 0 0 0 0 0 0.9212 5.2868 2.1694 H 0 0 0 0 0 0 -0.6980 4.5913 2.0244 H 0 0 0 0 0 0 3.5856 -5.3845 5.8430 H 0 0 0 0 0 0 1.7410 -7.0190 6.1186 H 0 0 0 0 0 0 0.6277 -7.2944 8.2881 H 0 0 0 0 0 0 3.1754 -4.2499 9.9859 H 0 0 0 0 0 0 0.4143 -7.7691 10.5688 H 0 0 0 0 0 0 -0.2016 -6.6491 11.7782 H 0 0 0 0 0 0 -0.6747 -6.4420 10.0959 H 0 0 0 0 0 0 9.0272 -3.8047 7.8137 H 0 0 0 0 0 0 11.2836 -4.6607 7.2250 H 0 0 0 0 0 0 11.6243 -5.9273 5.1090 H 0 0 0 0 0 0 9.7028 -6.3314 3.5777 H 0 0 0 0 0 0 7.4414 -5.4773 4.1665 H 0 0 0 0 0 0 -0.4665 6.6428 0.3829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02049512 > 26_S_10_6_28_27 > 41.1313 > 9.7176e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC02049514 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -5.7791 6.3232 1.0679 C 0 0 0 0 0 0 -4.9060 5.4752 1.9963 C 0 0 0 0 0 0 -3.5484 5.8342 1.8091 O 0 0 0 0 0 0 -2.6089 5.3454 2.6417 C 0 0 0 0 0 0 -2.8608 4.5357 3.5359 O 0 0 0 0 0 0 -1.2605 5.9366 2.3831 C 0 0 0 0 0 0 -0.1037 5.2721 2.6471 C 0 0 0 0 0 0 1.1273 5.8895 2.4007 N 0 0 0 0 0 0 1.2418 7.0700 1.8829 C 0 0 0 0 0 0 0.1458 7.8467 1.5207 N 0 0 0 0 0 0 0.3996 9.0466 0.9553 C 0 0 0 0 0 0 -0.4867 9.7893 0.5293 O 0 0 0 0 0 0 1.8228 9.3433 0.8818 C 0 0 0 0 0 0 2.2936 10.4917 0.3476 C 0 0 0 0 0 0 3.6915 10.9445 0.2404 C 0 0 0 0 0 0 4.6748 10.6386 1.2074 C 0 0 0 0 0 0 6.0044 11.0749 1.0457 C 0 0 0 0 0 0 6.3793 11.8268 -0.0936 C 0 0 0 0 0 0 5.3973 12.1310 -1.0542 C 0 0 0 0 0 0 4.0681 11.6959 -0.8916 C 0 0 0 0 0 0 7.6514 12.2920 -0.3357 O 0 0 0 0 0 0 8.6737 11.9910 0.6156 C 0 0 0 0 0 0 10.0392 12.5605 0.2103 C 0 0 0 0 0 0 10.1417 13.1686 -0.8789 O 0 0 0 0 0 0 2.7425 7.9789 1.5090 S 0 0 0 0 0 0 -1.2214 7.3778 1.8498 C 0 0 2 0 0 0 -1.7348 7.3483 0.8868 H 0 0 0 0 0 0 -1.9830 8.3615 2.7434 C 0 0 0 0 0 0 -1.5063 8.6542 4.0380 C 0 0 0 0 0 0 -2.2120 9.5496 4.8620 C 0 0 0 0 0 0 -3.3969 10.1545 4.4000 C 0 0 0 0 0 0 -3.8870 9.8701 3.1012 C 0 0 0 0 0 0 -3.1676 8.9760 2.2849 C 0 0 0 0 0 0 -5.0392 10.4080 2.5708 O 0 0 0 0 0 0 -5.7295 11.3878 3.3313 C 0 0 0 0 0 0 0.0021 3.8664 3.0853 C 0 0 0 0 0 0 0.6643 3.5659 4.2938 C 0 0 0 0 0 0 0.7942 2.2278 4.7145 C 0 0 0 0 0 0 0.2702 1.1864 3.9236 C 0 0 0 0 0 0 -0.3789 1.4824 2.7088 C 0 0 0 0 0 0 -0.5086 2.8201 2.2863 C 0 0 0 0 0 0 -5.6740 7.3846 1.2954 H 0 0 0 0 0 0 -5.5039 6.1733 0.0239 H 0 0 0 0 0 0 -6.8311 6.0617 1.1794 H 0 0 0 0 0 0 -5.0383 4.4137 1.7830 H 0 0 0 0 0 0 -5.1979 5.6421 3.0345 H 0 0 0 0 0 0 1.5675 11.2107 -0.0085 H 0 0 0 0 0 0 4.4226 10.0860 2.0982 H 0 0 0 0 0 0 6.7230 10.8244 1.8110 H 0 0 0 0 0 0 5.6794 12.7047 -1.9251 H 0 0 0 0 0 0 3.3401 11.9408 -1.6506 H 0 0 0 0 0 0 8.4157 12.4077 1.5897 H 0 0 0 0 0 0 8.7838 10.9114 0.7222 H 0 0 0 0 0 0 -0.6017 8.1895 4.4039 H 0 0 0 0 0 0 -1.8448 9.7719 5.8532 H 0 0 0 0 0 0 -3.9116 10.8327 5.0625 H 0 0 0 0 0 0 -3.5345 8.7640 1.2914 H 0 0 0 0 0 0 -6.5857 11.7479 2.7612 H 0 0 0 0 0 0 -6.1071 10.9722 4.2664 H 0 0 0 0 0 0 -5.0924 12.2467 3.5473 H 0 0 0 0 0 0 1.0724 4.3643 4.8963 H 0 0 0 0 0 0 1.2983 2.0018 5.6426 H 0 0 0 0 0 0 0.3704 0.1605 4.2467 H 0 0 0 0 0 0 -0.7757 0.6838 2.0995 H 0 0 0 0 0 0 -1.0002 3.0417 1.3508 H 0 0 0 0 0 0 10.9765 12.3685 1.0170 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02049514 > 26_R_10_6_28_27 > 41.1361 > 5.86372e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC02049520 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -3.9443 2.9247 2.2373 C 0 0 0 0 0 0 -2.9888 3.7934 3.0594 C 0 0 0 0 0 0 -2.3464 4.7169 2.1983 O 0 0 0 0 0 0 -1.3330 5.4710 2.6665 C 0 0 0 0 0 0 -0.9729 5.4529 3.8450 O 0 0 0 0 0 0 -0.6825 6.2781 1.5892 C 0 0 0 0 0 0 -0.0636 7.4645 1.8319 C 0 0 0 0 0 0 0.5439 8.1627 0.7826 N 0 0 0 0 0 0 0.5179 7.7627 -0.4480 C 0 0 0 0 0 0 -0.1231 6.5959 -0.8511 N 0 0 0 0 0 0 -0.1159 6.3121 -2.1716 C 0 0 0 0 0 0 -0.7103 5.3465 -2.6530 O 0 0 0 0 0 0 0.6325 7.2877 -2.9509 C 0 0 0 0 0 0 0.8303 7.1544 -4.2806 C 0 0 0 0 0 0 1.5271 8.0789 -5.1914 C 0 0 0 0 0 0 1.4708 9.4826 -5.0450 C 0 0 0 0 0 0 2.1759 10.3194 -5.9300 C 0 0 0 0 0 0 2.9483 9.7637 -6.9670 C 0 0 0 0 0 0 3.0184 8.3588 -7.1289 C 0 0 0 0 0 0 2.3026 7.5356 -6.2374 C 0 0 0 0 0 0 3.7483 7.7253 -8.1088 O 0 0 0 0 0 0 4.5158 8.5290 -9.0065 C 0 0 0 0 0 0 5.3059 7.6886 -10.0177 C 0 0 0 0 0 0 5.3045 6.4425 -9.8999 O 0 0 0 0 0 0 1.2464 8.5486 -1.8863 S 0 0 0 0 0 0 -0.6875 5.6833 0.1716 C 0 0 1 0 0 0 -1.7395 5.5885 -0.1036 H 0 0 0 0 0 0 -0.0727 4.2817 0.1132 C 0 0 0 0 0 0 1.3071 4.1048 0.3455 C 0 0 0 0 0 0 1.8696 2.8165 0.2955 C 0 0 0 0 0 0 1.0589 1.6992 0.0168 C 0 0 0 0 0 0 -0.3288 1.8623 -0.2188 C 0 0 0 0 0 0 -0.8781 3.1581 -0.1700 C 0 0 0 0 0 0 -1.1969 0.8274 -0.4900 O 0 0 0 0 0 0 -0.6475 -0.4649 -0.6976 C 0 0 0 0 0 0 -0.0520 8.1829 3.1214 C 0 0 0 0 0 0 -1.2573 8.6035 3.7247 C 0 0 0 0 0 0 -1.2271 9.3075 4.9446 C 0 0 0 0 0 0 0.0063 9.6023 5.5582 C 0 0 0 0 0 0 1.2106 9.1972 4.9499 C 0 0 0 0 0 0 1.1819 8.4922 3.7306 C 0 0 0 0 0 0 -4.6937 3.5340 1.7319 H 0 0 0 0 0 0 -3.4022 2.3590 1.4787 H 0 0 0 0 0 0 -4.4651 2.2109 2.8751 H 0 0 0 0 0 0 -2.2470 3.1634 3.5531 H 0 0 0 0 0 0 -3.5332 4.3322 3.8360 H 0 0 0 0 0 0 0.3942 6.2930 -4.7703 H 0 0 0 0 0 0 0.8714 9.9330 -4.2695 H 0 0 0 0 0 0 2.1245 11.3919 -5.8177 H 0 0 0 0 0 0 3.4781 10.4314 -7.6292 H 0 0 0 0 0 0 2.3682 6.4648 -6.3676 H 0 0 0 0 0 0 3.8605 9.1968 -9.5665 H 0 0 0 0 0 0 5.2322 9.1361 -8.4522 H 0 0 0 0 0 0 1.9371 4.9553 0.5638 H 0 0 0 0 0 0 2.9272 2.6838 0.4710 H 0 0 0 0 0 0 1.5265 0.7275 -0.0108 H 0 0 0 0 0 0 -1.9336 3.2858 -0.3596 H 0 0 0 0 0 0 -0.1769 -0.8472 0.2090 H 0 0 0 0 0 0 -1.4453 -1.1551 -0.9710 H 0 0 0 0 0 0 0.0801 -0.4634 -1.5106 H 0 0 0 0 0 0 -2.2046 8.3850 3.2547 H 0 0 0 0 0 0 -2.1504 9.6219 5.4086 H 0 0 0 0 0 0 0.0291 10.1420 6.4937 H 0 0 0 0 0 0 2.1573 9.4274 5.4162 H 0 0 0 0 0 0 2.1051 8.1864 3.2603 H 0 0 0 0 0 0 5.9174 8.3258 -10.9045 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02049520 > 26_S_10_6_28_27 > 43.952 > 9.98837e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC02049522 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.0136 7.1801 -0.1183 C 0 0 0 0 0 0 -5.1805 5.9033 0.0207 C 0 0 0 0 0 0 -3.8097 6.2268 -0.1311 O 0 0 0 0 0 0 -2.8730 5.2916 0.1217 C 0 0 0 0 0 0 -3.1513 4.1283 0.4184 O 0 0 0 0 0 0 -1.4860 5.8444 0.0475 C 0 0 0 0 0 0 -0.4090 5.0865 -0.2916 C 0 0 0 0 0 0 0.8659 5.6614 -0.3217 N 0 0 0 0 0 0 1.0918 6.9125 -0.0790 C 0 0 0 0 0 0 0.0791 7.8158 0.2286 N 0 0 0 0 0 0 0.4361 9.1052 0.4112 C 0 0 0 0 0 0 -0.3812 10.0075 0.6057 O 0 0 0 0 0 0 1.8741 9.3086 0.3191 C 0 0 0 0 0 0 2.4415 10.5249 0.4761 C 0 0 0 0 0 0 3.8729 10.8724 0.4575 C 0 0 0 0 0 0 4.2568 12.1155 -0.0862 C 0 0 0 0 0 0 5.6151 12.4801 -0.1461 C 0 0 0 0 0 0 6.6052 11.6040 0.3372 C 0 0 0 0 0 0 6.2399 10.3525 0.8889 C 0 0 0 0 0 0 4.8767 10.0028 0.9402 C 0 0 0 0 0 0 7.1318 9.4331 1.3913 O 0 0 0 0 0 0 8.5234 9.7531 1.3630 C 0 0 0 0 0 0 9.3913 8.6379 1.9597 C 0 0 0 0 0 0 8.8316 7.6135 2.4118 O 0 0 0 0 0 0 2.6603 7.7835 -0.0799 S 0 0 0 0 0 0 -1.3032 7.3215 0.4318 C 0 0 2 0 0 0 -1.8998 7.8873 -0.2861 H 0 0 0 0 0 0 -1.8432 7.6434 1.8286 C 0 0 0 0 0 0 -1.2100 7.1095 2.9701 C 0 0 0 0 0 0 -1.7113 7.3973 4.2523 C 0 0 0 0 0 0 -2.8476 8.2157 4.4020 C 0 0 0 0 0 0 -3.4935 8.7598 3.2640 C 0 0 0 0 0 0 -2.9772 8.4683 1.9864 C 0 0 0 0 0 0 -4.6124 9.5622 3.3155 O 0 0 0 0 0 0 -5.0995 9.9452 4.5925 C 0 0 0 0 0 0 -0.4505 3.6854 -0.7562 C 0 0 0 0 0 0 -1.1810 3.3260 -1.9101 C 0 0 0 0 0 0 -1.1904 1.9879 -2.3510 C 0 0 0 0 0 0 -0.4613 1.0088 -1.6480 C 0 0 0 0 0 0 0.2814 1.3680 -0.5061 C 0 0 0 0 0 0 0.2901 2.7052 -0.0632 C 0 0 0 0 0 0 -7.0766 6.9618 -0.0190 H 0 0 0 0 0 0 -5.7490 7.9041 0.6531 H 0 0 0 0 0 0 -5.8553 7.6489 -1.0895 H 0 0 0 0 0 0 -5.4714 5.1719 -0.7344 H 0 0 0 0 0 0 -5.3527 5.4530 0.9998 H 0 0 0 0 0 0 1.7862 11.3554 0.7026 H 0 0 0 0 0 0 3.5083 12.7952 -0.4662 H 0 0 0 0 0 0 5.9019 13.4329 -0.5650 H 0 0 0 0 0 0 7.6386 11.9104 0.2783 H 0 0 0 0 0 0 4.6229 9.0529 1.3844 H 0 0 0 0 0 0 8.8515 9.9170 0.3361 H 0 0 0 0 0 0 8.7129 10.6628 1.9335 H 0 0 0 0 0 0 -0.3407 6.4754 2.8654 H 0 0 0 0 0 0 -1.2230 6.9872 5.1243 H 0 0 0 0 0 0 -3.2031 8.4103 5.4016 H 0 0 0 0 0 0 -3.4619 8.8885 1.1176 H 0 0 0 0 0 0 -5.9553 10.6082 4.4668 H 0 0 0 0 0 0 -5.4339 9.0801 5.1665 H 0 0 0 0 0 0 -4.3430 10.4875 5.1615 H 0 0 0 0 0 0 -1.7345 4.0745 -2.4569 H 0 0 0 0 0 0 -1.7545 1.7138 -3.2302 H 0 0 0 0 0 0 -0.4663 -0.0168 -1.9871 H 0 0 0 0 0 0 0.8485 0.6208 0.0294 H 0 0 0 0 0 0 0.8672 2.9826 0.8072 H 0 0 0 0 0 0 10.6266 8.8382 1.9527 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02049522 > 26_R_10_6_28_27 > 43.1142 > 8.41965e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC02051140 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.6289 -3.5695 -0.9278 C 0 0 0 0 0 0 4.2909 -4.2011 -0.6030 C 0 0 0 0 0 0 4.1212 -4.9167 0.6020 C 0 0 0 0 0 0 2.8768 -5.5055 0.9033 C 0 0 0 0 0 0 1.8074 -5.3777 -0.0031 C 0 0 0 0 0 0 1.9706 -4.6697 -1.2097 C 0 0 0 0 0 0 3.2153 -4.0807 -1.5091 C 0 0 0 0 0 0 0.2208 -6.1057 0.4050 S 0 0 0 0 0 0 0.4473 -7.3753 1.1130 O 0 0 0 0 0 0 -0.6817 -6.0274 -0.7534 O 0 0 0 0 0 0 -0.4393 -5.0153 1.5938 N 0 0 0 0 0 0 -1.1428 -5.6418 2.7064 C 0 0 0 0 0 0 -0.3073 -3.6719 1.5592 C 0 0 0 0 0 0 -0.5727 -2.9570 0.3727 C 0 0 0 0 0 0 -0.4249 -1.5581 0.3339 C 0 0 0 0 0 0 -0.0160 -0.8431 1.4758 C 0 0 0 0 0 0 0.2381 -1.5578 2.6721 C 0 0 0 0 0 0 0.0897 -2.9577 2.7109 C 0 0 0 0 0 0 0.1070 0.5220 1.3437 O 0 0 0 0 0 0 0.5214 1.2754 2.4758 C 0 0 0 0 0 0 0.5990 2.7485 2.0529 C 0 0 1 0 0 0 -0.2917 3.0070 1.4773 H 0 0 0 0 0 0 0.7091 3.6988 3.2612 C 0 0 0 0 0 0 0.5472 5.0955 2.8897 N 0 0 0 0 0 0 1.5685 5.9961 2.5698 C 0 0 0 0 0 0 2.9634 5.7993 2.5016 C 0 0 0 0 0 0 3.8138 6.8677 2.1627 C 0 0 0 0 0 0 3.2710 8.1365 1.8901 C 0 0 0 0 0 0 1.8781 8.3341 1.9508 C 0 0 0 0 0 0 1.0048 7.2738 2.2870 C 0 0 0 0 0 0 -0.4179 7.1373 2.4245 C 0 0 0 0 0 0 -0.6669 5.7832 2.7914 C 0 0 0 0 0 0 -1.9870 5.3293 2.9983 C 0 0 0 0 0 0 -3.0712 6.2129 2.8451 C 0 0 0 0 0 0 -2.8388 7.5527 2.4855 C 0 0 0 0 0 0 -1.5226 8.0077 2.2777 C 0 0 0 0 0 0 1.7446 2.8834 1.2336 O 0 0 0 0 0 0 6.2481 -4.2682 -1.4910 H 0 0 0 0 0 0 5.4989 -2.6669 -1.5258 H 0 0 0 0 0 0 6.1626 -3.2941 -0.0177 H 0 0 0 0 0 0 4.9418 -5.0176 1.2980 H 0 0 0 0 0 0 2.7309 -6.0544 1.8223 H 0 0 0 0 0 0 1.1402 -4.5812 -1.8951 H 0 0 0 0 0 0 3.3392 -3.5380 -2.4355 H 0 0 0 0 0 0 -1.7314 -6.4876 2.3476 H 0 0 0 0 0 0 -0.4307 -6.0181 3.4410 H 0 0 0 0 0 0 -1.8295 -4.9531 3.1995 H 0 0 0 0 0 0 -0.9001 -3.4753 -0.5170 H 0 0 0 0 0 0 -0.6306 -1.0270 -0.5838 H 0 0 0 0 0 0 0.5522 -1.0590 3.5755 H 0 0 0 0 0 0 0.3007 -3.4821 3.6311 H 0 0 0 0 0 0 -0.2196 1.1587 3.2683 H 0 0 0 0 0 0 1.4846 0.9327 2.8589 H 0 0 0 0 0 0 -0.0567 3.4605 3.9993 H 0 0 0 0 0 0 1.6653 3.5715 3.7693 H 0 0 0 0 0 0 3.3821 4.8231 2.6963 H 0 0 0 0 0 0 4.8811 6.7113 2.1078 H 0 0 0 0 0 0 3.9217 8.9580 1.6283 H 0 0 0 0 0 0 1.4665 9.3084 1.7344 H 0 0 0 0 0 0 -2.1753 4.3030 3.2738 H 0 0 0 0 0 0 -4.0811 5.8635 3.0034 H 0 0 0 0 0 0 -3.6693 8.2333 2.3673 H 0 0 0 0 0 0 -1.3498 9.0368 2.0000 H 0 0 0 0 0 0 1.6256 2.3145 0.4859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 13 1 0 0 0 12 45 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 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 32 1 0 0 0 24 25 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 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02051140 > 21_R_37_20_23_22 > 16.7435 > 0.000123983 > 1 > 21_R_37_20_23_22 $$$$ ZINC02053866 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.0105 4.3134 1.8157 C 0 0 0 0 0 0 -0.8330 4.0589 0.5936 C 0 0 0 0 0 0 -1.8918 4.7543 0.0813 C 0 0 0 0 0 0 -2.3068 4.0791 -1.0964 C 0 0 0 0 0 0 -1.5023 2.9866 -1.2983 C 0 0 0 0 0 0 -0.5907 2.9761 -0.2458 N 0 0 0 0 0 0 0.4274 2.0203 -0.0509 C 0 0 0 0 0 0 1.7250 2.2661 -0.5418 C 0 0 0 0 0 0 2.7411 1.3093 -0.3502 C 0 0 0 0 0 0 2.4587 0.1091 0.3325 C 0 0 0 0 0 0 1.1602 -0.1355 0.8230 C 0 0 0 0 0 0 0.1431 0.8204 0.6308 C 0 0 0 0 0 0 -1.4899 1.9436 -2.3800 C 0 0 0 0 0 0 -3.4105 4.5514 -1.9429 C 0 0 0 0 0 0 -3.8032 3.9079 -2.9828 N 0 0 0 0 0 0 -4.7173 4.5173 -3.7700 N 0 0 0 0 0 0 -5.0041 4.1142 -5.0151 C 0 0 0 0 0 0 -4.6857 3.0195 -5.4757 O 0 0 0 0 0 0 -5.6852 5.1432 -5.9133 C 0 0 0 0 0 0 -4.7522 6.1004 -6.5381 N 0 0 2 0 0 0 -4.5404 6.0129 -7.9901 C 0 0 0 0 0 0 -5.5341 6.9153 -8.7340 C 0 0 0 0 0 0 -5.3221 6.8659 -10.2342 C 0 0 0 0 0 0 -4.4274 7.7661 -10.8499 C 0 0 0 0 0 0 -4.2218 7.7169 -12.2424 C 0 0 0 0 0 0 -4.9090 6.7674 -13.0232 C 0 0 0 0 0 0 -5.8020 5.8666 -12.4110 C 0 0 0 0 0 0 -6.0084 5.9150 -11.0185 C 0 0 0 0 0 0 -3.7951 7.1657 -5.5693 S 0 0 0 0 0 0 -3.4399 8.3138 -6.4135 O 0 0 0 0 0 0 -4.5328 7.3593 -4.3104 O 0 0 0 0 0 0 -2.2816 6.2660 -5.1817 C 0 0 0 0 0 0 -1.5273 6.6982 -4.0725 C 0 0 0 0 0 0 -0.3781 5.9824 -3.6793 C 0 0 0 0 0 0 0.0160 4.8363 -4.3970 C 0 0 0 0 0 0 -0.7318 4.4105 -5.5128 C 0 0 0 0 0 0 -1.8822 5.1235 -5.9079 C 0 0 0 0 0 0 1.4092 3.9486 -3.9040 Cl 0 0 0 0 0 0 1.0330 4.4882 1.5528 H 0 0 0 0 0 0 -0.3715 5.1893 2.3545 H 0 0 0 0 0 0 -0.0505 3.4623 2.4960 H 0 0 0 0 0 0 -2.3184 5.6508 0.5074 H 0 0 0 0 0 0 1.9347 3.1860 -1.0682 H 0 0 0 0 0 0 3.7351 1.4962 -0.7299 H 0 0 0 0 0 0 3.2381 -0.6252 0.4780 H 0 0 0 0 0 0 0.9431 -1.0565 1.3444 H 0 0 0 0 0 0 -0.8551 0.6379 1.0017 H 0 0 0 0 0 0 -2.3416 1.2720 -2.2730 H 0 0 0 0 0 0 -1.5558 2.4055 -3.3647 H 0 0 0 0 0 0 -0.5833 1.3399 -2.3736 H 0 0 0 0 0 0 -3.8801 5.4987 -1.6718 H 0 0 0 0 0 0 -4.9781 5.4591 -3.4988 H 0 0 0 0 0 0 -6.2540 4.6142 -6.6785 H 0 0 0 0 0 0 -6.4179 5.6995 -5.3275 H 0 0 0 0 0 0 -3.5225 6.3273 -8.2261 H 0 0 0 0 0 0 -4.6300 4.9776 -8.3230 H 0 0 0 0 0 0 -6.5592 6.6205 -8.5073 H 0 0 0 0 0 0 -5.4307 7.9471 -8.3938 H 0 0 0 0 0 0 -3.8954 8.4963 -10.2560 H 0 0 0 0 0 0 -3.5365 8.4082 -12.7112 H 0 0 0 0 0 0 -4.7512 6.7303 -14.0914 H 0 0 0 0 0 0 -6.3288 5.1381 -13.0102 H 0 0 0 0 0 0 -6.6942 5.2190 -10.5571 H 0 0 0 0 0 0 -1.8500 7.5667 -3.5170 H 0 0 0 0 0 0 0.1919 6.2993 -2.8181 H 0 0 0 0 0 0 -0.4332 3.5246 -6.0539 H 0 0 0 0 0 0 -2.4654 4.7688 -6.7424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC02053866 > -8.75295 > 8.39116e-05 > 1 > 20_S_29_19_21 $$$$ ZINC02056125 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.5090 7.9071 -3.4386 C 0 0 0 0 0 0 0.8843 6.5809 -2.8024 C 0 0 0 0 0 0 2.2419 6.2924 -2.5522 C 0 0 0 0 0 0 2.6143 5.0688 -1.9659 C 0 0 0 0 0 0 1.6313 4.1196 -1.6165 C 0 0 0 0 0 0 0.2747 4.4045 -1.8757 C 0 0 0 0 0 0 -0.1061 5.6288 -2.4635 C 0 0 0 0 0 0 -1.5763 5.8994 -2.7291 C 0 0 0 0 0 0 1.9837 2.9528 -1.0412 N 0 0 0 0 0 0 2.8348 2.0270 -1.7917 C 0 0 0 0 0 0 2.1204 0.7818 -2.3240 C 0 0 0 0 0 0 1.9974 0.6221 -3.5376 O 0 0 0 0 0 0 1.6759 -0.0942 -1.4120 N 0 0 0 0 0 0 1.0016 -1.2311 -1.6999 N 0 0 0 0 0 0 0.5200 -1.8834 -0.7029 C 0 0 0 0 0 0 -0.2328 -3.1355 -0.8756 C 0 0 0 0 0 0 -0.4696 -3.6901 -2.1537 C 0 0 0 0 0 0 -1.1934 -4.8909 -2.2921 C 0 0 0 0 0 0 -1.6955 -5.5610 -1.1493 C 0 0 0 0 0 0 -1.4571 -5.0037 0.1220 C 0 0 0 0 0 0 -0.7337 -3.8033 0.2613 C 0 0 0 0 0 0 -2.4125 -6.7364 -1.1883 O 0 0 0 0 0 0 -2.6637 -7.3332 -2.4546 C 0 0 0 0 0 0 -3.4719 -8.6121 -2.3319 C 0 0 0 0 0 0 -4.3817 -8.7867 -1.2666 C 0 0 0 0 0 0 -5.1420 -9.9689 -1.1691 C 0 0 0 0 0 0 -4.9999 -10.9790 -2.1405 C 0 0 0 0 0 0 -4.1002 -10.8054 -3.2095 C 0 0 0 0 0 0 -3.3404 -9.6238 -3.3066 C 0 0 0 0 0 0 -3.9301 -12.0393 -4.4023 Cl 0 0 0 0 0 0 1.4274 2.4452 0.5261 S 0 0 0 0 0 0 -0.0038 2.1505 0.3732 O 0 0 0 0 0 0 2.3588 1.3920 0.9623 O 0 0 0 0 0 0 1.6474 3.9062 1.5398 C 0 0 0 0 0 0 2.8787 4.1237 2.1884 C 0 0 0 0 0 0 3.0588 5.2825 2.9707 C 0 0 0 0 0 0 2.0100 6.2166 3.0970 C 0 0 0 0 0 0 0.7802 5.9956 2.4434 C 0 0 0 0 0 0 0.5970 4.8368 1.6623 C 0 0 0 0 0 0 -0.1539 8.4717 -2.7828 H 0 0 0 0 0 0 1.3894 8.5203 -3.6323 H 0 0 0 0 0 0 0.0008 7.7434 -4.3891 H 0 0 0 0 0 0 3.0084 7.0089 -2.8094 H 0 0 0 0 0 0 3.6584 4.8692 -1.7756 H 0 0 0 0 0 0 -0.4806 3.6718 -1.6287 H 0 0 0 0 0 0 -1.9054 6.7889 -2.1921 H 0 0 0 0 0 0 -1.7493 6.0517 -3.7947 H 0 0 0 0 0 0 -2.1996 5.0646 -2.4070 H 0 0 0 0 0 0 3.6719 1.7106 -1.1696 H 0 0 0 0 0 0 3.2865 2.5291 -2.6482 H 0 0 0 0 0 0 1.7960 0.1262 -0.4292 H 0 0 0 0 0 0 0.6600 -1.5111 0.3139 H 0 0 0 0 0 0 -0.0968 -3.1947 -3.0395 H 0 0 0 0 0 0 -1.3481 -5.2730 -3.2891 H 0 0 0 0 0 0 -1.8353 -5.5056 1.0006 H 0 0 0 0 0 0 -0.5676 -3.3995 1.2495 H 0 0 0 0 0 0 -3.2213 -6.6444 -3.0910 H 0 0 0 0 0 0 -1.7172 -7.5607 -2.9480 H 0 0 0 0 0 0 -4.4957 -8.0127 -0.5204 H 0 0 0 0 0 0 -5.8341 -10.1000 -0.3500 H 0 0 0 0 0 0 -5.5814 -11.8865 -2.0688 H 0 0 0 0 0 0 -2.6553 -9.4991 -4.1321 H 0 0 0 0 0 0 3.6748 3.4013 2.0811 H 0 0 0 0 0 0 4.0003 5.4554 3.4723 H 0 0 0 0 0 0 2.1492 7.1059 3.6957 H 0 0 0 0 0 0 -0.0211 6.7145 2.5384 H 0 0 0 0 0 0 -0.3378 4.6581 1.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 62 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC02056125 > -2.9744 > 0.000102921 > 1 $$$$ ZINC02057389 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -6.4711 6.1723 -1.0439 C 0 0 0 0 0 0 -5.0211 5.6894 -1.2258 C 0 0 0 0 0 0 -4.4352 6.2405 -2.5415 C 0 0 0 0 0 0 -4.1358 5.9840 0.0189 C 0 0 1 0 0 0 -4.6680 5.6361 0.9071 H 0 0 0 0 0 0 -2.7863 5.2508 0.0261 C 0 0 0 0 0 0 -1.7640 5.8492 -0.3187 O 0 0 0 0 0 0 -2.7983 3.9657 0.4112 N 0 0 0 0 0 0 -1.6936 3.1831 0.4586 N 0 0 0 0 0 0 -1.8401 1.9703 0.8568 C 0 0 0 0 0 0 -0.7054 1.0372 0.9440 C 0 0 0 0 0 0 0.6044 1.4259 0.5927 C 0 0 0 0 0 0 1.6683 0.5097 0.6798 C 0 0 0 0 0 0 1.4495 -0.8189 1.1250 C 0 0 0 0 0 0 0.1335 -1.2106 1.4916 C 0 0 0 0 0 0 -0.9264 -0.2805 1.3896 C 0 0 0 0 0 0 -0.1691 -2.5723 1.9773 N 0 3 0 0 0 0 -1.2628 -3.0450 1.6803 O 0 0 0 0 0 0 0.6476 -3.1468 2.6897 O 0 5 0 0 0 0 2.4585 -1.7569 1.1931 O 0 0 0 0 0 0 3.8031 -1.3547 0.9619 C 0 0 0 0 0 0 4.7854 -2.4922 1.1782 C 0 0 0 0 0 0 4.4376 -3.6041 1.9762 C 0 0 0 0 0 0 5.3627 -4.6461 2.1828 C 0 0 0 0 0 0 6.6419 -4.5795 1.5977 C 0 0 0 0 0 0 6.9965 -3.4690 0.8075 C 0 0 0 0 0 0 6.0712 -2.4269 0.6006 C 0 0 0 0 0 0 -3.8809 7.4113 0.1650 N 0 0 0 0 0 0 -4.5443 8.2597 0.9527 C 0 0 0 0 0 0 -5.5453 7.9408 1.5912 O 0 0 0 0 0 0 -4.0237 9.6664 0.9663 C 0 0 0 0 0 0 -2.6302 9.9328 0.8387 C 0 0 0 0 0 0 -2.1397 11.2589 0.8657 C 0 0 0 0 0 0 -3.0688 12.2973 1.0311 C 0 0 0 0 0 0 -4.4177 12.0460 1.1692 C 0 0 0 0 0 0 -4.9306 10.7399 1.1468 C 0 0 0 0 0 0 -5.0851 13.2176 1.3203 O 0 0 0 0 0 0 -4.1073 14.2248 1.2757 C 0 0 0 0 0 0 -2.8461 13.6344 1.0910 O 0 0 0 0 0 0 -6.5311 7.2604 -1.0047 H 0 0 0 0 0 0 -7.1041 5.8409 -1.8674 H 0 0 0 0 0 0 -6.9059 5.7880 -0.1205 H 0 0 0 0 0 0 -5.0719 4.6047 -1.3330 H 0 0 0 0 0 0 -3.4273 5.8658 -2.7236 H 0 0 0 0 0 0 -5.0467 5.9475 -3.3954 H 0 0 0 0 0 0 -4.3863 7.3299 -2.5351 H 0 0 0 0 0 0 -3.6667 3.5350 0.6894 H 0 0 0 0 0 0 -2.8264 1.6010 1.1435 H 0 0 0 0 0 0 0.8028 2.4317 0.2471 H 0 0 0 0 0 0 2.6475 0.8565 0.3873 H 0 0 0 0 0 0 -1.9224 -0.5950 1.6672 H 0 0 0 0 0 0 3.9093 -0.9976 -0.0636 H 0 0 0 0 0 0 4.0760 -0.5420 1.6369 H 0 0 0 0 0 0 3.4589 -3.6636 2.4322 H 0 0 0 0 0 0 5.0888 -5.4958 2.7913 H 0 0 0 0 0 0 7.3509 -5.3793 1.7568 H 0 0 0 0 0 0 7.9789 -3.4166 0.3608 H 0 0 0 0 0 0 6.3514 -1.5771 -0.0045 H 0 0 0 0 0 0 -3.0446 7.7378 -0.2971 H 0 0 0 0 0 0 -1.9240 9.1217 0.7300 H 0 0 0 0 0 0 -1.0851 11.4704 0.7689 H 0 0 0 0 0 0 -5.9900 10.5612 1.2636 H 0 0 0 0 0 0 -4.1158 14.7836 2.2123 H 0 0 0 0 0 0 -4.3186 14.9034 0.4485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 10 11 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 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 54 1 0 0 0 24 25 1 0 0 0 24 55 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02057389 > 4_S_28_6_2_5 > 29.133 > 8.43764e-05 > 1 > 4_S_28_6_2_5 $$$$ ZINC02057390 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.6235 7.7935 1.7078 C 0 0 0 0 0 0 2.8559 8.4986 1.1126 C 0 0 0 0 0 0 3.9785 8.6055 2.1637 C 0 0 0 0 0 0 3.3278 7.8766 -0.2340 C 0 0 2 0 0 0 2.4786 7.8787 -0.9211 H 0 0 0 0 0 0 3.8390 6.4275 -0.1868 C 0 0 0 0 0 0 5.0533 6.2105 -0.1567 O 0 0 0 0 0 0 2.9145 5.4557 -0.1915 N 0 0 0 0 0 0 3.2073 4.1342 -0.1432 N 0 0 0 0 0 0 2.2238 3.3073 -0.1424 C 0 0 0 0 0 0 2.4309 1.8513 -0.0896 C 0 0 0 0 0 0 3.7223 1.2865 -0.0315 C 0 0 0 0 0 0 3.8890 -0.1092 0.0253 C 0 0 0 0 0 0 2.7670 -0.9765 0.0211 C 0 0 0 0 0 0 1.4648 -0.4117 -0.0498 C 0 0 0 0 0 0 1.3141 0.9933 -0.0970 C 0 0 0 0 0 0 0.2498 -1.2513 -0.0725 N 0 3 0 0 0 0 -0.7515 -0.8062 0.4818 O 0 0 0 0 0 0 0.2724 -2.3173 -0.6788 O 0 5 0 0 0 0 2.8857 -2.3478 0.1089 O 0 0 0 0 0 0 4.1762 -2.9428 0.0468 C 0 0 0 0 0 0 4.1077 -4.4597 0.0568 C 0 0 0 0 0 0 5.2434 -5.2099 0.4285 C 0 0 0 0 0 0 5.1965 -6.6180 0.4262 C 0 0 0 0 0 0 4.0144 -7.2829 0.0470 C 0 0 0 0 0 0 2.8803 -6.5391 -0.3322 C 0 0 0 0 0 0 2.9273 -5.1313 -0.3302 C 0 0 0 0 0 0 4.3715 8.6937 -0.8351 N 0 0 0 0 0 0 4.1858 9.7675 -1.6045 C 0 0 0 0 0 0 3.0755 10.2476 -1.8228 O 0 0 0 0 0 0 5.4342 10.4034 -2.1413 C 0 0 0 0 0 0 6.5770 9.6168 -2.4648 C 0 0 0 0 0 0 7.7476 10.2169 -2.9839 C 0 0 0 0 0 0 7.7406 11.6066 -3.1769 C 0 0 0 0 0 0 6.6334 12.3727 -2.8788 C 0 0 0 0 0 0 5.4593 11.8026 -2.3632 C 0 0 0 0 0 0 6.8910 13.6740 -3.1641 O 0 0 0 0 0 0 8.2055 13.7057 -3.6577 C 0 0 0 0 0 0 8.7286 12.4020 -3.6588 O 0 0 0 0 0 0 1.8552 6.7831 2.0460 H 0 0 0 0 0 0 1.2436 8.3425 2.5703 H 0 0 0 0 0 0 0.8118 7.7343 0.9821 H 0 0 0 0 0 0 2.5365 9.5189 0.8917 H 0 0 0 0 0 0 4.8214 9.1888 1.7922 H 0 0 0 0 0 0 3.6231 9.0988 3.0688 H 0 0 0 0 0 0 4.3579 7.6242 2.4511 H 0 0 0 0 0 0 1.9365 5.7001 -0.2185 H 0 0 0 0 0 0 1.1967 3.6747 -0.1811 H 0 0 0 0 0 0 4.5979 1.9220 -0.0240 H 0 0 0 0 0 0 4.8984 -0.4869 0.0806 H 0 0 0 0 0 0 0.3172 1.4077 -0.1454 H 0 0 0 0 0 0 4.6907 -2.6357 -0.8651 H 0 0 0 0 0 0 4.7725 -2.6189 0.9013 H 0 0 0 0 0 0 6.1547 -4.7070 0.7180 H 0 0 0 0 0 0 6.0675 -7.1886 0.7146 H 0 0 0 0 0 0 3.9774 -8.3628 0.0451 H 0 0 0 0 0 0 1.9728 -7.0467 -0.6257 H 0 0 0 0 0 0 2.0518 -4.5695 -0.6257 H 0 0 0 0 0 0 5.3084 8.3380 -0.7042 H 0 0 0 0 0 0 6.5631 8.5450 -2.3267 H 0 0 0 0 0 0 8.6190 9.6286 -3.2307 H 0 0 0 0 0 0 4.5989 12.4180 -2.1418 H 0 0 0 0 0 0 8.8192 14.3459 -3.0228 H 0 0 0 0 0 0 8.2043 14.1002 -4.6745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 10 11 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 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 54 1 0 0 0 24 25 1 0 0 0 24 55 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02057390 > 4_R_28_6_2_5 > 29.7424 > 8.53334e-05 > 1 > 4_R_28_6_2_5 $$$$ ZINC02063456 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 1.2503 -0.4688 -1.5014 C 0 0 0 0 0 0 1.8950 0.9147 -1.2988 C 0 0 0 0 0 0 1.4777 1.8681 -2.4367 C 0 0 0 0 0 0 1.6358 1.4950 0.1215 C 0 0 1 0 0 0 1.8854 0.7252 0.8552 H 0 0 0 0 0 0 2.5010 2.7127 0.4809 C 0 0 0 0 0 0 2.0067 3.8397 0.4142 O 0 0 0 0 0 0 3.7634 2.4500 0.8599 N 0 0 0 0 0 0 4.7960 3.3511 1.2364 C 0 0 0 0 0 0 4.8046 4.7243 0.8973 C 0 0 0 0 0 0 5.8764 5.5473 1.2930 C 0 0 0 0 0 0 6.9655 5.0261 2.0248 C 0 0 0 0 0 0 6.9550 3.6519 2.3482 C 0 0 0 0 0 0 5.8865 2.8225 1.9568 C 0 0 0 0 0 0 8.0848 5.8939 2.4383 C 0 0 0 0 0 0 9.4224 5.4464 2.3447 C 0 0 0 0 0 0 10.4924 6.2737 2.7387 C 0 0 0 0 0 0 10.2377 7.5653 3.2350 C 0 0 0 0 0 0 8.9119 8.0254 3.3347 C 0 0 0 0 0 0 7.8459 7.1943 2.9382 C 0 0 0 0 0 0 0.2358 1.8582 0.3001 N 0 0 0 0 0 0 -0.7195 1.1052 0.8491 C 0 0 0 0 0 0 -0.5284 -0.0588 1.2063 O 0 0 0 0 0 0 -2.0831 1.7459 0.9328 C 0 0 0 0 0 0 -2.1757 3.1233 1.2491 C 0 0 0 0 0 0 -3.4253 3.7631 1.3376 C 0 0 0 0 0 0 -4.6035 3.0294 1.1221 C 0 0 0 0 0 0 -4.5331 1.6573 0.8226 C 0 0 0 0 0 0 -3.2818 1.0016 0.7194 C 0 0 0 0 0 0 -3.2037 -0.3951 0.4519 N 0 0 0 0 0 0 -4.0071 -1.1722 -0.2907 C 0 0 0 0 0 0 -5.0789 -0.8136 -0.7766 O 0 0 0 0 0 0 -3.5376 -2.5930 -0.4388 C 0 0 0 0 0 0 -2.1595 -2.9118 -0.4817 C 0 0 0 0 0 0 -1.7377 -4.2473 -0.6363 C 0 0 0 0 0 0 -2.6874 -5.2912 -0.7613 C 0 0 0 0 0 0 -4.0576 -4.9669 -0.7340 C 0 0 0 0 0 0 -4.4811 -3.6326 -0.5794 C 0 0 0 0 0 0 -2.3639 -6.6215 -0.9151 O 0 0 0 0 0 0 -0.9900 -6.9778 -0.9445 C 0 0 0 0 0 0 0.1620 -0.4062 -1.5235 H 0 0 0 0 0 0 1.5675 -0.9163 -2.4438 H 0 0 0 0 0 0 1.5252 -1.1580 -0.7023 H 0 0 0 0 0 0 2.9722 0.7658 -1.3913 H 0 0 0 0 0 0 1.9698 2.8378 -2.3533 H 0 0 0 0 0 0 1.7436 1.4557 -3.4105 H 0 0 0 0 0 0 0.4013 2.0436 -2.4412 H 0 0 0 0 0 0 3.9941 1.4723 0.9316 H 0 0 0 0 0 0 4.0053 5.1714 0.3256 H 0 0 0 0 0 0 5.8630 6.5917 1.0177 H 0 0 0 0 0 0 7.7716 3.2274 2.9137 H 0 0 0 0 0 0 5.9135 1.7771 2.2271 H 0 0 0 0 0 0 9.6355 4.4612 1.9569 H 0 0 0 0 0 0 11.5090 5.9170 2.6577 H 0 0 0 0 0 0 11.0569 8.2015 3.5380 H 0 0 0 0 0 0 8.7108 9.0156 3.7171 H 0 0 0 0 0 0 6.8331 7.5591 3.0293 H 0 0 0 0 0 0 0.0184 2.8161 0.0628 H 0 0 0 0 0 0 -1.2841 3.7051 1.4371 H 0 0 0 0 0 0 -3.4805 4.8154 1.5781 H 0 0 0 0 0 0 -5.5661 3.5146 1.1955 H 0 0 0 0 0 0 -5.4583 1.1167 0.6843 H 0 0 0 0 0 0 -2.3496 -0.8395 0.7648 H 0 0 0 0 0 0 -1.4091 -2.1382 -0.4039 H 0 0 0 0 0 0 -0.6771 -4.4439 -0.6599 H 0 0 0 0 0 0 -4.7922 -5.7523 -0.8358 H 0 0 0 0 0 0 -5.5381 -3.4051 -0.5680 H 0 0 0 0 0 0 -0.4745 -6.5077 -1.7830 H 0 0 0 0 0 0 -0.4885 -6.7091 -0.0138 H 0 0 0 0 0 0 -0.9012 -8.0571 -1.0667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 51 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 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 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 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC02063456 > 4_S_21_6_2_5 > 12.6353 > 9.0111e-05 > 1 > 4_S_21_6_2_5 $$$$ ZINC02068380 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -5.5129 5.0027 0.0688 C 0 0 0 0 0 0 -5.3148 3.5967 0.0613 O 0 0 0 0 0 0 -4.0220 3.1215 0.0480 C 0 0 0 0 0 0 -3.8561 1.7239 0.0408 C 0 0 0 0 0 0 -2.5709 1.1488 0.0270 C 0 0 0 0 0 0 -1.4164 1.9634 0.0202 C 0 0 0 0 0 0 -1.5807 3.3699 0.0274 C 0 0 0 0 0 0 -2.8683 3.9427 0.0412 C 0 0 0 0 0 0 -0.0705 1.3153 0.0056 C 0 0 0 0 0 0 0.0788 0.0914 -0.0007 O 0 0 0 0 0 0 1.1545 2.2384 -0.0014 C 0 0 0 0 0 0 2.3577 1.4831 -0.0154 O 0 0 0 0 0 0 3.5185 2.1320 -0.0230 C 0 0 0 0 0 0 3.6441 3.3570 -0.0188 O 0 0 0 0 0 0 4.7154 1.1804 -0.0379 C 0 0 0 0 0 0 6.0755 1.9010 -0.0470 C 0 0 0 0 0 0 7.2565 0.9196 -0.0621 C 0 0 0 0 0 0 8.6135 1.6360 -0.0712 C 0 0 0 0 0 0 9.7950 0.6502 -0.0864 C 0 0 0 0 0 0 11.0843 1.3487 -0.0950 N 0 0 0 0 0 0 11.7626 1.6913 1.0091 C 0 0 0 0 0 0 11.4088 1.4908 2.1706 O 0 0 0 0 0 0 13.0606 2.4103 0.6603 C 0 0 1 0 0 0 13.0213 3.4256 1.0551 H 0 0 0 0 0 0 14.3445 1.6856 1.1412 C 0 0 2 0 0 0 15.5441 2.4585 0.5760 C 0 0 0 0 0 0 16.5293 3.0854 1.3484 C 0 0 0 0 0 0 17.5212 3.7337 0.5692 C 0 0 0 0 0 0 17.5081 3.7407 -0.8546 C 0 0 0 0 0 0 16.5018 3.1001 -1.6217 C 0 0 0 0 0 0 15.5311 2.4654 -0.8375 C 0 0 0 0 0 0 14.3212 1.6980 -1.3880 C 0 0 2 0 0 0 13.0464 2.4177 -0.8764 C 0 0 1 0 0 0 12.9998 3.4368 -1.2605 H 0 0 0 0 0 0 11.7421 1.7019 -1.2081 C 0 0 0 0 0 0 11.3670 1.5125 -2.3647 O 0 0 0 0 0 0 14.3857 0.2660 -0.8361 C 0 0 0 0 0 0 14.3983 0.2590 0.5742 C 0 0 0 0 0 0 14.4329 -0.9077 1.3472 C 0 0 0 0 0 0 14.4541 -2.0928 0.5688 C 0 0 0 0 0 0 14.4410 -2.0858 -0.8548 C 0 0 0 0 0 0 14.4057 -0.8932 -1.6210 C 0 0 0 0 0 0 -6.5819 5.2150 0.0790 H 0 0 0 0 0 0 -5.0774 5.4619 0.9572 H 0 0 0 0 0 0 -5.0931 5.4692 -0.8234 H 0 0 0 0 0 0 -4.7276 1.0853 0.0458 H 0 0 0 0 0 0 -2.4774 0.0713 0.0218 H 0 0 0 0 0 0 -0.7326 4.0382 0.0227 H 0 0 0 0 0 0 -2.9449 5.0192 0.0463 H 0 0 0 0 0 0 1.1130 2.8813 -0.8816 H 0 0 0 0 0 0 1.1288 2.8739 0.8847 H 0 0 0 0 0 0 4.6442 0.5316 0.8352 H 0 0 0 0 0 0 4.6285 0.5393 -0.9152 H 0 0 0 0 0 0 6.1346 2.5558 -0.9181 H 0 0 0 0 0 0 6.1504 2.5480 0.8287 H 0 0 0 0 0 0 7.1975 0.2659 0.8095 H 0 0 0 0 0 0 7.1817 0.2738 -0.9383 H 0 0 0 0 0 0 8.6706 2.2889 -0.9436 H 0 0 0 0 0 0 8.6866 2.2809 0.8061 H 0 0 0 0 0 0 9.7405 -0.0106 0.7810 H 0 0 0 0 0 0 9.7247 -0.0026 -0.9588 H 0 0 0 0 0 0 14.3899 1.6598 2.2312 H 0 0 0 0 0 0 16.5377 3.0749 2.4288 H 0 0 0 0 0 0 18.3258 4.2430 1.0798 H 0 0 0 0 0 0 18.3030 4.2551 -1.3750 H 0 0 0 0 0 0 16.4902 3.1003 -2.7021 H 0 0 0 0 0 0 14.3464 1.6829 -2.4788 H 0 0 0 0 0 0 14.4375 -0.9080 2.4278 H 0 0 0 0 0 0 14.4804 -3.0443 1.0800 H 0 0 0 0 0 0 14.4577 -3.0323 -1.3756 H 0 0 0 0 0 0 14.3903 -0.8829 -2.7014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 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 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 19 61 1 0 0 0 20 35 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 23 33 1 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 37 1 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 40 69 1 0 0 0 41 42 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC02068380 > 23_S_21_33_25_24 > 25_ANS_23_26_38_62 > 32_ANS_31_33_37_67 > 33_R_35_23_32_34 > 44.489 > 5.35804e-05 > 1 > 23_S_21_33_25_24 > 25_ANS_23_26_38_62 > 32_ANS_31_33_37_67 > 33_R_35_23_32_34 $$$$ ZINC02073421 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -10.5849 2.6847 -1.7220 C 0 0 0 0 0 0 -11.5697 2.5257 -0.5793 C 0 0 0 0 0 0 -12.6892 3.2639 -0.5016 C 0 0 0 0 0 0 -11.2146 1.4866 0.4716 C 0 0 0 0 0 0 -11.0792 0.1447 -0.0797 N 0 0 0 0 0 0 -12.0417 -0.7388 -0.4200 C 0 0 0 0 0 0 -11.5716 -1.8982 -0.8800 N 0 0 0 0 0 0 -10.2030 -1.7662 -0.8669 N 0 0 0 0 0 0 -9.9606 -0.5419 -0.3933 C 0 0 0 0 0 0 -8.3442 0.1275 -0.1744 S 0 0 0 0 0 0 -7.4557 -0.9051 -1.3912 C 0 0 0 0 0 0 -5.9975 -0.5081 -1.6153 C 0 0 0 0 0 0 -5.4112 -0.8843 -2.6282 O 0 0 0 0 0 0 -5.4133 0.2419 -0.6687 N 0 0 0 0 0 0 -4.1296 0.6675 -0.7225 N 0 0 0 0 0 0 -3.7006 1.3933 0.2477 C 0 0 0 0 0 0 -2.3218 1.9244 0.3106 C 0 0 0 0 0 0 -1.9815 2.7015 1.4419 C 0 0 0 0 0 0 -0.6914 3.2478 1.5854 C 0 0 0 0 0 0 0.2795 3.0227 0.5938 C 0 0 0 0 0 0 -0.0425 2.2523 -0.5379 C 0 0 0 0 0 0 -1.3306 1.7024 -0.6884 C 0 0 0 0 0 0 -1.5695 0.9657 -1.8142 O 0 0 0 0 0 0 -13.5009 -0.4627 -0.2581 C 0 0 0 0 0 0 -14.0427 -0.9620 1.0858 C 0 0 0 0 0 0 -15.4294 -0.5746 1.2598 N 0 0 0 0 0 0 -15.8888 0.6054 1.8530 C 0 0 0 0 0 0 -15.1685 1.6751 2.4260 C 0 0 0 0 0 0 -15.8524 2.7785 2.9683 C 0 0 0 0 0 0 -17.2583 2.8148 2.9402 C 0 0 0 0 0 0 -17.9792 1.7483 2.3698 C 0 0 0 0 0 0 -17.3130 0.6300 1.8175 C 0 0 0 0 0 0 -17.7320 -0.5843 1.1752 C 0 0 0 0 0 0 -16.5472 -1.3010 0.8399 C 0 0 0 0 0 0 -16.6249 -2.5455 0.1799 C 0 0 0 0 0 0 -17.8781 -3.0936 -0.1494 C 0 0 0 0 0 0 -19.0561 -2.3986 0.1795 C 0 0 0 0 0 0 -18.9805 -1.1549 0.8354 C 0 0 0 0 0 0 -10.5186 1.7666 -2.3065 H 0 0 0 0 0 0 -10.8817 3.4881 -2.3970 H 0 0 0 0 0 0 -9.5913 2.9183 -1.3382 H 0 0 0 0 0 0 -12.9288 3.9998 -1.2560 H 0 0 0 0 0 0 -13.3896 3.1499 0.3136 H 0 0 0 0 0 0 -11.9695 1.4633 1.2574 H 0 0 0 0 0 0 -10.2846 1.7779 0.9596 H 0 0 0 0 0 0 -7.9747 -0.8518 -2.3491 H 0 0 0 0 0 0 -7.4813 -1.9476 -1.0729 H 0 0 0 0 0 0 -5.9636 0.5275 0.1290 H 0 0 0 0 0 0 -4.3701 1.6402 1.0735 H 0 0 0 0 0 0 -2.7117 2.8870 2.2162 H 0 0 0 0 0 0 -0.4463 3.8393 2.4560 H 0 0 0 0 0 0 1.2712 3.4390 0.6980 H 0 0 0 0 0 0 0.7037 2.0792 -1.3001 H 0 0 0 0 0 0 -2.4608 0.6287 -1.8350 H 0 0 0 0 0 0 -13.6904 0.6031 -0.3738 H 0 0 0 0 0 0 -14.0363 -0.9506 -1.0735 H 0 0 0 0 0 0 -13.9593 -2.0471 1.1550 H 0 0 0 0 0 0 -13.4594 -0.5559 1.9118 H 0 0 0 0 0 0 -14.0905 1.6542 2.4569 H 0 0 0 0 0 0 -15.3003 3.5959 3.4090 H 0 0 0 0 0 0 -17.7866 3.6599 3.3573 H 0 0 0 0 0 0 -19.0584 1.7817 2.3509 H 0 0 0 0 0 0 -15.7256 -3.0854 -0.0772 H 0 0 0 0 0 0 -17.9354 -4.0472 -0.6541 H 0 0 0 0 0 0 -20.0193 -2.8181 -0.0723 H 0 0 0 0 0 0 -19.8883 -0.6252 1.0827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 9 1 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 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 46 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 48 1 0 0 0 15 16 2 0 0 0 16 17 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 23 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 34 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02073421 > 2.94639 > 7.13703e-05 > 1 $$$$ ZINC02075943 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 3.8832 5.2240 -3.1237 C 0 0 0 0 0 0 3.6305 5.6963 -1.6982 C 0 0 0 0 0 0 2.4062 5.9361 -1.1612 C 0 0 0 0 0 0 2.2737 6.4711 0.2654 C 0 0 2 0 0 0 1.7657 7.4332 0.1670 H 0 0 0 0 0 0 3.5782 6.7893 0.8962 N 0 0 0 0 0 0 3.6908 7.3393 2.1245 C 0 0 0 0 0 0 2.7246 7.7443 2.7720 O 0 0 0 0 0 0 5.0721 7.4149 2.5826 C 0 0 0 0 0 0 5.3988 7.9038 3.7994 C 0 0 0 0 0 0 6.7320 8.0671 4.4087 C 0 0 0 0 0 0 7.9638 7.9682 3.8159 C 0 0 0 0 0 0 8.9516 8.1725 4.7730 N 0 0 0 0 0 0 8.3554 8.3894 6.0110 C 0 0 0 0 0 0 6.9453 8.3265 5.8021 C 0 0 0 0 0 0 6.1090 8.5156 6.9284 C 0 0 0 0 0 0 6.6508 8.7585 8.2074 C 0 0 0 0 0 0 8.0456 8.8159 8.3883 C 0 0 0 0 0 0 8.9011 8.6302 7.2867 C 0 0 0 0 0 0 10.3787 8.1478 4.5058 C 0 0 0 0 0 0 10.9770 6.8185 4.7103 C 0 0 0 0 0 0 11.4569 5.7104 4.8905 C 0 0 0 0 0 0 6.1394 6.7631 1.3444 S 0 0 0 0 0 0 4.7565 6.4153 0.2558 C 0 0 0 0 0 0 4.7814 5.8988 -0.9325 N 0 0 0 0 0 0 1.3784 5.5763 1.1262 C 0 0 0 0 0 0 1.8842 4.3804 1.6789 C 0 0 0 0 0 0 1.0484 3.5520 2.4495 C 0 0 0 0 0 0 -0.2964 3.9081 2.6671 C 0 0 0 0 0 0 -0.8199 5.1022 2.1123 C 0 0 0 0 0 0 0.0286 5.9244 1.3454 C 0 0 0 0 0 0 -2.1221 5.5241 2.2671 O 0 0 0 0 0 0 -2.9965 4.7262 3.0505 C 0 0 0 0 0 0 1.1811 5.7864 -1.9427 C 0 0 0 0 0 0 0.4411 6.7239 -2.2337 O 0 0 0 0 0 0 0.9575 4.5033 -2.2825 N 0 0 0 0 0 0 -0.1169 3.9423 -3.0231 C 0 0 0 0 0 0 -1.3838 4.5609 -3.1545 C 0 0 0 0 0 0 -2.4090 3.9318 -3.8871 C 0 0 0 0 0 0 -2.1834 2.6790 -4.4874 C 0 0 0 0 0 0 -0.9310 2.0520 -4.3497 C 0 0 0 0 0 0 0.0952 2.6793 -3.6169 C 0 0 0 0 0 0 3.3127 5.8155 -3.8413 H 0 0 0 0 0 0 4.9371 5.3229 -3.3878 H 0 0 0 0 0 0 3.6099 4.1755 -3.2410 H 0 0 0 0 0 0 4.5859 8.2541 4.4220 H 0 0 0 0 0 0 8.2394 7.7784 2.7902 H 0 0 0 0 0 0 5.0377 8.4722 6.8033 H 0 0 0 0 0 0 5.9923 8.9004 9.0534 H 0 0 0 0 0 0 8.4572 9.0005 9.3710 H 0 0 0 0 0 0 9.9712 8.6671 7.4181 H 0 0 0 0 0 0 10.5612 8.4587 3.4767 H 0 0 0 0 0 0 10.8820 8.8642 5.1558 H 0 0 0 0 0 0 11.8688 4.7400 5.0549 H 0 0 0 0 0 0 2.9124 4.0933 1.5143 H 0 0 0 0 0 0 1.4379 2.6394 2.8763 H 0 0 0 0 0 0 -0.9069 3.2476 3.2628 H 0 0 0 0 0 0 -0.3713 6.8333 0.9185 H 0 0 0 0 0 0 -3.1216 3.7320 2.6198 H 0 0 0 0 0 0 -2.6398 4.6347 4.0773 H 0 0 0 0 0 0 -3.9790 5.1967 3.0839 H 0 0 0 0 0 0 1.6770 3.8592 -1.9986 H 0 0 0 0 0 0 -1.5962 5.5141 -2.6931 H 0 0 0 0 0 0 -3.3713 4.4132 -3.9837 H 0 0 0 0 0 0 -2.9720 2.1987 -5.0489 H 0 0 0 0 0 0 -0.7577 1.0885 -4.8064 H 0 0 0 0 0 0 1.0492 2.1816 -3.5226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 25 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 6 1 0 0 0 4 26 1 0 0 0 6 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 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 47 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 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 3 0 0 0 22 54 1 0 0 0 23 24 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 41 2 0 0 0 40 65 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 42 67 1 0 0 0 M END > ZINC02075943 > 4_R_6_3_26_5 > 41.3999 > 5.23526e-05 > 1 > 4_R_6_3_26_5 $$$$ ZINC02076256 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -0.5914 -5.4846 -1.5602 C 0 0 0 0 0 0 -0.8734 -4.5299 -0.4183 C 0 0 0 0 0 0 -0.0793 -4.5701 0.7480 C 0 0 0 0 0 0 -0.3437 -3.6857 1.8128 C 0 0 0 0 0 0 -1.4016 -2.7622 1.7054 C 0 0 0 0 0 0 -2.2039 -2.7231 0.5486 C 0 0 0 0 0 0 -1.9380 -3.6082 -0.5151 C 0 0 0 0 0 0 -1.7252 -1.6185 3.0468 S 0 0 0 0 0 0 -1.1459 -2.1657 4.2828 O 0 0 0 0 0 0 -3.1406 -1.2242 2.9937 O 0 0 0 0 0 0 -0.7834 -0.2433 2.5979 N 0 0 2 0 0 0 -1.2641 0.5690 1.4626 C 0 0 0 0 0 0 -0.9042 2.0426 1.5326 C 0 0 0 0 0 0 -1.4215 2.8430 2.5723 C 0 0 0 0 0 0 -1.0877 4.2095 2.6473 C 0 0 0 0 0 0 -0.2340 4.7801 1.6831 C 0 0 0 0 0 0 0.2856 3.9836 0.6444 C 0 0 0 0 0 0 -0.0507 2.6183 0.5671 C 0 0 0 0 0 0 0.6808 -0.3565 2.7315 C 0 0 0 0 0 0 1.2582 0.8019 3.4718 C 0 0 0 0 0 0 1.1550 1.2415 4.7615 C 0 0 0 0 0 0 1.9097 2.4461 4.8331 C 0 0 0 0 0 0 2.4095 2.6604 3.5780 C 0 0 0 0 0 0 2.0407 1.6454 2.7468 O 0 0 0 0 0 0 3.1968 3.7435 3.0456 C 0 0 0 0 0 0 3.4890 3.8335 1.7979 N 0 0 0 0 0 0 4.2026 4.9122 1.3995 N 0 0 0 0 0 0 4.4198 5.2339 0.1173 C 0 0 0 0 0 0 3.9398 4.6085 -0.8268 O 0 0 0 0 0 0 5.2135 6.4597 -0.0937 C 0 0 0 0 0 0 6.2932 6.9876 0.5706 C 0 0 0 0 0 0 6.7114 8.1732 -0.0094 N 0 0 0 0 0 0 5.9183 8.3623 -1.0601 C 0 0 0 0 0 0 4.9678 7.3193 -1.1682 N 0 0 0 0 0 0 4.0497 7.3184 -2.1804 C 0 0 0 0 0 0 4.0435 8.3355 -3.1064 C 0 0 0 0 0 0 4.9649 9.4130 -3.0571 C 0 0 0 0 0 0 5.8841 9.3975 -2.0285 C 0 0 0 0 0 0 4.9442 10.5228 -4.0871 C 0 0 0 0 0 0 7.0219 6.4555 1.7673 C 0 0 0 0 0 0 -1.1569 -6.4073 -1.4278 H 0 0 0 0 0 0 -0.8733 -5.0438 -2.5170 H 0 0 0 0 0 0 0.4688 -5.7357 -1.6069 H 0 0 0 0 0 0 0.7312 -5.2803 0.8326 H 0 0 0 0 0 0 0.2551 -3.7130 2.7117 H 0 0 0 0 0 0 -3.0198 -2.0174 0.4868 H 0 0 0 0 0 0 -2.5563 -3.5791 -1.4013 H 0 0 0 0 0 0 -2.3522 0.5185 1.4139 H 0 0 0 0 0 0 -0.9044 0.1346 0.5293 H 0 0 0 0 0 0 -2.0663 2.4014 3.3191 H 0 0 0 0 0 0 -1.4830 4.8169 3.4482 H 0 0 0 0 0 0 0.0300 5.8256 1.7428 H 0 0 0 0 0 0 0.9595 4.4129 -0.0842 H 0 0 0 0 0 0 0.3683 2.0164 -0.2258 H 0 0 0 0 0 0 0.9418 -1.2696 3.2657 H 0 0 0 0 0 0 1.1366 -0.4456 1.7447 H 0 0 0 0 0 0 0.5853 0.7604 5.5437 H 0 0 0 0 0 0 2.0445 3.0894 5.6897 H 0 0 0 0 0 0 3.5206 4.5030 3.7582 H 0 0 0 0 0 0 4.5490 5.5147 2.1278 H 0 0 0 0 0 0 3.3496 6.4913 -2.2170 H 0 0 0 0 0 0 3.3043 8.3019 -3.9026 H 0 0 0 0 0 0 6.6203 10.1861 -1.9304 H 0 0 0 0 0 0 5.6431 10.3012 -4.8941 H 0 0 0 0 0 0 3.9488 10.6371 -4.5174 H 0 0 0 0 0 0 5.2273 11.4754 -3.6384 H 0 0 0 0 0 0 7.1223 5.3708 1.7237 H 0 0 0 0 0 0 8.0292 6.8688 1.8326 H 0 0 0 0 0 0 6.5048 6.7116 2.6915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 19 1 0 0 0 12 13 1 0 0 0 12 48 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 40 1 0 0 0 32 33 2 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02076256 > -9.65734 > 6.30929e-05 > 1 > 11_R_8_19_12 $$$$ ZINC02076256 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.3434 -6.0941 -0.8625 C 0 0 0 0 0 0 -1.4016 -4.9313 0.1070 C 0 0 0 0 0 0 -0.5024 -4.8723 1.1935 C 0 0 0 0 0 0 -0.5622 -3.7965 2.1017 C 0 0 0 0 0 0 -1.5217 -2.7820 1.9179 C 0 0 0 0 0 0 -2.4272 -2.8386 0.8407 C 0 0 0 0 0 0 -2.3658 -3.9152 -0.0664 C 0 0 0 0 0 0 -1.5900 -1.4016 3.0583 S 0 0 0 0 0 0 -0.9043 -1.7799 4.3030 O 0 0 0 0 0 0 -2.9645 -0.8810 3.0831 O 0 0 0 0 0 0 -0.6067 -0.2228 2.2745 N 0 0 2 0 0 0 -1.1397 0.4917 1.1031 C 0 0 0 0 0 0 -0.6636 1.9299 0.9993 C 0 0 0 0 0 0 -1.1028 2.8804 1.9438 C 0 0 0 0 0 0 -0.6531 4.2130 1.8700 C 0 0 0 0 0 0 0.2425 4.5981 0.8535 C 0 0 0 0 0 0 0.6882 3.6500 -0.0880 C 0 0 0 0 0 0 0.2335 2.3187 -0.0181 C 0 0 0 0 0 0 0.8542 -0.3774 2.3403 C 0 0 0 0 0 0 1.4539 0.7068 3.1697 C 0 0 0 0 0 0 1.3936 1.0088 4.5006 C 0 0 0 0 0 0 2.1347 2.2115 4.6704 C 0 0 0 0 0 0 2.5840 2.5631 3.4272 C 0 0 0 0 0 0 2.1943 1.6365 2.5068 O 0 0 0 0 0 0 3.3421 3.7067 2.9869 C 0 0 0 0 0 0 3.6144 3.9224 1.7491 N 0 0 0 0 0 0 4.3035 5.0451 1.4384 N 0 0 0 0 0 0 4.5084 5.4588 0.1793 C 0 0 0 0 0 0 4.0354 4.8938 -0.8047 O 0 0 0 0 0 0 5.2824 6.7175 0.0229 C 0 0 0 0 0 0 6.4052 7.2249 0.6563 C 0 0 0 0 0 0 5.8655 8.6830 -0.9249 C 0 0 0 0 0 0 5.0169 7.6748 -0.9555 N 0 0 0 0 0 0 4.0011 7.6677 -1.8922 C 0 0 0 0 0 0 3.9117 8.7229 -2.7768 C 0 0 0 0 0 0 4.8278 9.8143 -2.7473 C 0 0 0 0 0 0 5.8216 9.7677 -1.7842 C 0 0 0 0 0 0 4.7203 10.9655 -3.7277 C 0 0 0 0 0 0 7.1523 6.5602 1.7762 C 0 0 0 0 0 0 -1.9887 -6.9031 -0.5187 H 0 0 0 0 0 0 -1.6736 -5.7918 -1.8568 H 0 0 0 0 0 0 -0.3273 -6.4803 -0.9498 H 0 0 0 0 0 0 0.2299 -5.6541 1.3387 H 0 0 0 0 0 0 0.1163 -3.7481 2.9411 H 0 0 0 0 0 0 -3.1676 -2.0606 0.7226 H 0 0 0 0 0 0 -3.0657 -3.9616 -0.8889 H 0 0 0 0 0 0 -2.2289 0.5156 1.1532 H 0 0 0 0 0 0 -0.8931 -0.0622 0.1967 H 0 0 0 0 0 0 -1.7775 2.5794 2.7334 H 0 0 0 0 0 0 -0.9925 4.9344 2.5988 H 0 0 0 0 0 0 0.5962 5.6164 0.8021 H 0 0 0 0 0 0 1.3930 3.9374 -0.8548 H 0 0 0 0 0 0 0.5913 1.5965 -0.7371 H 0 0 0 0 0 0 1.1110 -1.3446 2.7724 H 0 0 0 0 0 0 1.2793 -0.3694 1.3361 H 0 0 0 0 0 0 0.8588 0.4382 5.2475 H 0 0 0 0 0 0 2.2934 2.7606 5.5866 H 0 0 0 0 0 0 3.6648 4.3983 3.7660 H 0 0 0 0 0 0 4.6311 5.5863 2.2213 H 0 0 0 0 0 0 3.3139 6.8240 -1.9042 H 0 0 0 0 0 0 3.1157 8.7096 -3.5205 H 0 0 0 0 0 0 6.5624 10.5558 -1.6950 H 0 0 0 0 0 0 5.3101 10.7596 -4.6219 H 0 0 0 0 0 0 3.6851 11.1237 -4.0331 H 0 0 0 0 0 0 5.0811 11.8953 -3.2865 H 0 0 0 0 0 0 7.2709 5.4901 1.5983 H 0 0 0 0 0 0 8.1540 6.9750 1.8932 H 0 0 0 0 0 0 6.6361 6.6828 2.7288 H 0 0 0 0 0 0 6.7311 8.4468 0.0579 N 0 3 0 0 0 0 7.5140 9.0323 0.3202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 19 1 0 0 0 12 13 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 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 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 58 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 33 1 0 0 0 30 31 2 0 0 0 31 39 1 0 0 0 31 69 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 69 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 69 70 1 0 0 0 M CHG 1 69 1 M END > ZINC02076256 > 34.9278 > 8.96422e-05 > 1 > 11_R_8_19_12 $$$$ ZINC02077268 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.1224 1.0577 0.0836 C 0 0 0 0 0 0 -1.6200 1.6031 1.4228 C 0 0 0 0 0 0 -1.2683 2.9758 1.4963 O 0 0 0 0 0 0 -1.7362 3.7226 2.5579 C 0 0 0 0 0 0 -2.3581 3.1631 3.7023 C 0 0 0 0 0 0 -2.7926 3.9836 4.7662 C 0 0 0 0 0 0 -2.5960 5.3804 4.6857 C 0 0 0 0 0 0 -1.9804 5.9456 3.5544 C 0 0 0 0 0 0 -1.5663 5.1253 2.4867 C 0 0 0 0 0 0 -0.9484 5.6972 1.4034 O 0 0 0 0 0 0 -1.6259 5.8285 0.2374 C 0 0 0 0 0 0 -2.8175 5.5411 0.0935 O 0 0 0 0 0 0 -0.7800 6.3766 -0.8640 C 0 0 0 0 0 0 0.5924 6.6760 -0.6784 C 0 0 0 0 0 0 1.3618 7.1920 -1.7402 C 0 0 0 0 0 0 0.7705 7.4142 -2.9978 C 0 0 0 0 0 0 -0.5915 7.1194 -3.1943 C 0 0 0 0 0 0 -1.3612 6.6033 -2.1332 C 0 0 0 0 0 0 -3.4339 3.3630 5.9365 C 0 0 0 0 0 0 -3.8248 4.0532 6.9472 N 0 0 0 0 0 0 -4.4050 3.3810 7.9699 N 0 0 0 0 0 0 -4.8582 3.9515 9.0966 C 0 0 0 0 0 0 -4.7879 5.1590 9.3183 O 0 0 0 0 0 0 -5.4891 3.0298 10.1408 C 0 0 0 0 0 0 -5.5098 1.2565 9.6935 S 0 0 0 0 0 0 -6.2968 0.6065 11.1282 C 0 0 0 0 0 0 -6.6991 1.3501 12.1651 N 0 0 0 0 0 0 -7.2809 0.5368 13.1314 C 0 0 0 0 0 0 -7.8242 0.9525 14.3656 C 0 0 0 0 0 0 -8.3891 0.0274 15.2657 C 0 0 0 0 0 0 -8.4194 -1.3423 14.9415 C 0 0 0 0 0 0 -7.8851 -1.7880 13.7177 C 0 0 0 0 0 0 -7.3234 -0.8551 12.8261 C 0 0 0 0 0 0 -6.5937 -1.1318 11.2484 S 0 0 0 0 0 0 -1.3689 0.0016 -0.0257 H 0 0 0 0 0 0 -0.0406 1.1616 -0.0025 H 0 0 0 0 0 0 -1.5768 1.5967 -0.7482 H 0 0 0 0 0 0 -2.7024 1.4801 1.4892 H 0 0 0 0 0 0 -1.1588 1.0479 2.2407 H 0 0 0 0 0 0 -2.5022 2.0971 3.7834 H 0 0 0 0 0 0 -2.9157 6.0274 5.4913 H 0 0 0 0 0 0 -1.8325 7.0143 3.5023 H 0 0 0 0 0 0 1.0720 6.5126 0.2760 H 0 0 0 0 0 0 2.4078 7.4169 -1.5889 H 0 0 0 0 0 0 1.3611 7.8099 -3.8114 H 0 0 0 0 0 0 -1.0476 7.2885 -4.1590 H 0 0 0 0 0 0 -2.4066 6.3807 -2.2979 H 0 0 0 0 0 0 -3.5720 2.2803 5.9264 H 0 0 0 0 0 0 -4.5012 2.3801 7.8705 H 0 0 0 0 0 0 -4.9448 3.1576 11.0769 H 0 0 0 0 0 0 -6.5107 3.3680 10.3159 H 0 0 0 0 0 0 -7.8009 2.0026 14.6137 H 0 0 0 0 0 0 -8.7995 0.3700 16.2057 H 0 0 0 0 0 0 -8.8540 -2.0509 15.6347 H 0 0 0 0 0 0 -7.9036 -2.8370 13.4596 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02077268 > 8.33674 > 0.000128596 > 1 $$$$ ZINC02078990 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -1.3875 6.1642 2.3449 C 0 0 0 0 0 0 -1.8501 5.1352 3.1854 C 0 0 0 0 0 0 -1.6369 3.7882 2.8332 C 0 0 0 0 0 0 -0.9594 3.4525 1.6376 C 0 0 0 0 0 0 -0.4979 4.4977 0.7988 C 0 0 0 0 0 0 -0.7120 5.8447 1.1526 C 0 0 0 0 0 0 -0.7545 2.0116 1.3018 C 0 0 0 0 0 0 -1.1526 1.0960 2.0256 O 0 0 0 0 0 0 -0.0151 1.6920 -0.0036 C 0 0 0 0 0 0 0.1039 0.2880 -0.1872 O 0 0 0 0 0 0 0.7221 -0.1635 -1.2746 C 0 0 0 0 0 0 1.2112 0.5440 -2.1558 O 0 0 0 0 0 0 0.7669 -1.6913 -1.3242 C 0 0 0 0 0 0 1.4771 -2.2466 -2.5718 C 0 0 0 0 0 0 1.5061 -3.7819 -2.5927 C 0 0 0 0 0 0 2.2137 -4.3376 -3.8357 C 0 0 0 0 0 0 2.2415 -5.8761 -3.8541 C 0 0 0 0 0 0 2.9205 -6.3922 -5.0469 N 0 0 0 0 0 0 4.2327 -6.6576 -5.1109 C 0 0 0 0 0 0 5.0511 -6.4989 -4.2056 O 0 0 0 0 0 0 4.6262 -7.1734 -6.4902 C 0 0 1 0 0 0 5.3230 -6.4703 -6.9467 H 0 0 0 0 0 0 5.2150 -8.6081 -6.4947 C 0 0 2 0 0 0 5.4067 -9.0186 -7.9611 C 0 0 0 0 0 0 6.6366 -9.3359 -8.5501 C 0 0 0 0 0 0 6.5272 -9.6756 -9.9227 C 0 0 0 0 0 0 5.2873 -9.6897 -10.6225 C 0 0 0 0 0 0 4.0500 -9.3653 -10.0100 C 0 0 0 0 0 0 4.1757 -9.0326 -8.6559 C 0 0 0 0 0 0 3.0124 -8.6332 -7.7378 C 0 0 2 0 0 0 3.2879 -7.1887 -7.2454 C 0 0 1 0 0 0 3.3064 -6.4933 -8.0846 H 0 0 0 0 0 0 2.3017 -6.6798 -6.2005 C 0 0 0 0 0 0 1.1012 -6.5442 -6.4345 O 0 0 0 0 0 0 2.9967 -9.6094 -6.5519 C 0 0 0 0 0 0 4.2248 -9.5951 -5.8585 C 0 0 0 0 0 0 4.4871 -10.3704 -4.7227 C 0 0 0 0 0 0 3.3893 -11.1788 -4.3327 C 0 0 0 0 0 0 2.1495 -11.1929 -5.0324 C 0 0 0 0 0 0 1.9022 -10.4000 -6.1816 C 0 0 0 0 0 0 -1.5510 7.1976 2.6151 H 0 0 0 0 0 0 -2.3692 5.3774 4.1017 H 0 0 0 0 0 0 -1.9988 3.0086 3.4902 H 0 0 0 0 0 0 0.0246 4.2953 -0.1244 H 0 0 0 0 0 0 -0.3572 6.6363 0.5079 H 0 0 0 0 0 0 0.9768 2.1449 0.0268 H 0 0 0 0 0 0 -0.5619 2.1279 -0.8407 H 0 0 0 0 0 0 1.2672 -2.0456 -0.4229 H 0 0 0 0 0 0 -0.2571 -2.0624 -1.2832 H 0 0 0 0 0 0 0.9766 -1.8793 -3.4693 H 0 0 0 0 0 0 2.4978 -1.8623 -2.6108 H 0 0 0 0 0 0 2.0076 -4.1485 -1.6957 H 0 0 0 0 0 0 0.4854 -4.1656 -2.5547 H 0 0 0 0 0 0 1.7105 -3.9701 -4.7315 H 0 0 0 0 0 0 3.2343 -3.9529 -3.8716 H 0 0 0 0 0 0 2.7385 -6.2508 -2.9570 H 0 0 0 0 0 0 1.2232 -6.2679 -3.8121 H 0 0 0 0 0 0 6.1687 -8.6373 -5.9652 H 0 0 0 0 0 0 7.5750 -9.3274 -8.0148 H 0 0 0 0 0 0 7.4261 -9.9389 -10.4612 H 0 0 0 0 0 0 5.2883 -9.9632 -11.6678 H 0 0 0 0 0 0 3.1067 -9.3782 -10.5367 H 0 0 0 0 0 0 2.0669 -8.6841 -8.2802 H 0 0 0 0 0 0 5.4281 -10.3523 -4.1918 H 0 0 0 0 0 0 3.4989 -11.8120 -3.4641 H 0 0 0 0 0 0 1.3603 -11.8364 -4.6711 H 0 0 0 0 0 0 0.9612 -10.4034 -6.7129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 33 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 31 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC02078990 > 21_S_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_R_33_21_30_32 > 43.8664 > 9.12719e-05 > 1 > 21_S_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_R_33_21_30_32 $$$$ ZINC02078991 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -17.8724 -0.1543 -9.2060 C 0 0 0 0 0 0 -17.0252 -0.1710 -10.3291 C 0 0 0 0 0 0 -15.6355 -0.0104 -10.1658 C 0 0 0 0 0 0 -15.0750 0.1689 -8.8794 C 0 0 0 0 0 0 -15.9385 0.1840 -7.7555 C 0 0 0 0 0 0 -17.3286 0.0232 -7.9205 C 0 0 0 0 0 0 -13.5963 0.3356 -8.7508 C 0 0 0 0 0 0 -12.8377 0.3234 -9.7230 O 0 0 0 0 0 0 -13.0304 0.5278 -7.3382 C 0 0 0 0 0 0 -11.6174 0.6730 -7.3745 O 0 0 0 0 0 0 -10.9640 0.8493 -6.2298 C 0 0 0 0 0 0 -11.4876 0.8983 -5.1164 O 0 0 0 0 0 0 -9.4555 0.9888 -6.4384 C 0 0 0 0 0 0 -8.6699 1.2014 -5.1319 C 0 0 0 0 0 0 -7.1595 1.3373 -5.3739 C 0 0 0 0 0 0 -6.3749 1.5511 -4.0726 C 0 0 0 0 0 0 -4.8618 1.6860 -4.3171 C 0 0 0 0 0 0 -4.1292 1.8919 -3.0666 N 0 0 0 0 0 0 -3.6468 0.8970 -2.2829 C 0 0 0 0 0 0 -3.6037 -0.3087 -2.5185 O 0 0 0 0 0 0 -3.2954 1.5360 -0.9602 C 0 0 1 0 0 0 -4.3035 1.5914 -0.5328 H 0 0 0 0 0 0 -2.3509 1.1276 0.1975 C 0 0 1 0 0 0 -0.9229 1.7229 0.1020 C 0 0 0 0 0 0 0.2545 0.9713 0.1932 C 0 0 0 0 0 0 1.4302 1.7637 0.1573 C 0 0 0 0 0 0 1.4095 3.1830 0.0442 C 0 0 0 0 0 0 0.2112 3.9353 -0.0504 C 0 0 0 0 0 0 -0.9408 3.1412 -0.0139 C 0 0 0 0 0 0 -2.3779 3.6623 -0.2030 C 0 0 1 0 0 0 -2.8171 2.8592 -1.4527 C 0 0 2 0 0 0 -1.9304 2.7693 -2.0912 H 0 0 0 0 0 0 -3.8481 3.1038 -2.5291 C 0 0 0 0 0 0 -4.2401 4.2104 -2.8938 O 0 0 0 0 0 0 -3.1088 3.2662 1.1053 C 0 0 0 0 0 0 -3.0007 1.8736 1.3782 C 0 0 0 0 0 0 -3.5065 1.2633 2.5317 C 0 0 0 0 0 0 -4.1421 2.1757 3.4116 C 0 0 0 0 0 0 -4.2545 3.5689 3.1395 C 0 0 0 0 0 0 -3.7348 4.1745 1.9670 C 0 0 0 0 0 0 -18.9387 -0.2775 -9.3313 H 0 0 0 0 0 0 -17.4400 -0.3071 -11.3176 H 0 0 0 0 0 0 -14.9975 -0.0256 -11.0394 H 0 0 0 0 0 0 -15.5615 0.3175 -6.7523 H 0 0 0 0 0 0 -17.9807 0.0358 -7.0587 H 0 0 0 0 0 0 -13.2965 -0.3346 -6.7256 H 0 0 0 0 0 0 -13.4804 1.4145 -6.8899 H 0 0 0 0 0 0 -9.2826 1.8245 -7.1165 H 0 0 0 0 0 0 -9.0988 0.0921 -6.9452 H 0 0 0 0 0 0 -8.8570 0.3663 -4.4547 H 0 0 0 0 0 0 -9.0399 2.0949 -4.6262 H 0 0 0 0 0 0 -6.9735 2.1725 -6.0509 H 0 0 0 0 0 0 -6.7901 0.4428 -5.8776 H 0 0 0 0 0 0 -6.5641 0.7157 -3.3964 H 0 0 0 0 0 0 -6.7457 2.4468 -3.5712 H 0 0 0 0 0 0 -4.6667 2.5191 -4.9952 H 0 0 0 0 0 0 -4.4834 0.7935 -4.8193 H 0 0 0 0 0 0 -2.3398 0.0491 0.3614 H 0 0 0 0 0 0 0.2684 -0.1040 0.2983 H 0 0 0 0 0 0 2.3870 1.2669 0.2272 H 0 0 0 0 0 0 2.3515 3.7117 0.0253 H 0 0 0 0 0 0 0.1924 5.0107 -0.1537 H 0 0 0 0 0 0 -2.3949 4.7392 -0.3766 H 0 0 0 0 0 0 -3.4335 0.2033 2.7275 H 0 0 0 0 0 0 -4.5642 1.7949 4.3304 H 0 0 0 0 0 0 -4.7518 4.1964 3.8649 H 0 0 0 0 0 0 -3.8014 5.2347 1.7693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 33 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 31 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC02078991 > 21_S_19_31_23_22 > 23_ANR_21_24_36_58 > 30_ANR_29_31_35_63 > 31_S_33_21_30_32 > 90.3456 > 0.000101254 > 1 > 21_S_19_31_23_22 > 23_ANR_21_24_36_58 > 30_ANR_29_31_35_63 > 31_S_33_21_30_32 $$$$ ZINC02078992 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -12.8704 -3.3737 7.6868 C 0 0 0 0 0 0 -13.3875 -3.3981 6.3786 C 0 0 0 0 0 0 -12.6007 -2.9461 5.3014 C 0 0 0 0 0 0 -11.2882 -2.4643 5.5174 C 0 0 0 0 0 0 -10.7781 -2.4446 6.8397 C 0 0 0 0 0 0 -11.5666 -2.8971 7.9163 C 0 0 0 0 0 0 -10.4878 -1.9945 4.3472 C 0 0 0 0 0 0 -10.9236 -2.0081 3.1936 O 0 0 0 0 0 0 -9.0699 -1.4801 4.6259 C 0 0 0 0 0 0 -8.4346 -1.0706 3.4227 O 0 0 0 0 0 0 -7.1942 -0.5954 3.4854 C 0 0 0 0 0 0 -6.5333 -0.4761 4.5176 O 0 0 0 0 0 0 -6.6541 -0.2001 2.1104 C 0 0 0 0 0 0 -5.2169 0.3496 2.1476 C 0 0 0 0 0 0 -4.7036 0.7382 0.7534 C 0 0 0 0 0 0 -3.2704 1.2852 0.7885 C 0 0 0 0 0 0 -2.7585 1.6751 -0.6092 C 0 0 0 0 0 0 -1.3901 2.1924 -0.5580 N 0 0 0 0 0 0 -0.2745 1.4341 -0.6885 C 0 0 0 0 0 0 -0.1860 0.2092 -0.7444 O 0 0 0 0 0 0 0.8680 2.3980 -0.9053 C 0 0 2 0 0 0 0.7056 2.6096 -1.9687 H 0 0 0 0 0 0 2.4006 2.2868 -0.7094 C 0 0 2 0 0 0 2.9091 2.7742 0.6714 C 0 0 0 0 0 0 3.7417 2.0294 1.5150 C 0 0 0 0 0 0 4.1297 2.7327 2.6839 C 0 0 0 0 0 0 3.7146 4.0655 2.9647 C 0 0 0 0 0 0 2.8685 4.8109 2.1049 C 0 0 0 0 0 0 2.4933 4.1052 0.9559 C 0 0 0 0 0 0 1.4981 4.6120 -0.1050 C 0 0 2 0 0 0 0.4083 3.5138 -0.0304 C 0 0 1 0 0 0 0.3408 3.2155 1.0225 H 0 0 0 0 0 0 -1.0645 3.4937 -0.3645 C 0 0 0 0 0 0 -1.8090 4.4715 -0.3355 O 0 0 0 0 0 0 2.3108 4.6219 -1.4249 C 0 0 0 0 0 0 2.8976 3.3552 -1.7015 C 0 0 0 0 0 0 3.7412 3.1075 -2.7906 C 0 0 0 0 0 0 3.9580 4.2523 -3.5988 C 0 0 0 0 0 0 3.3695 5.5200 -3.3261 C 0 0 0 0 0 0 2.5180 5.7573 -2.2170 C 0 0 0 0 0 0 -13.4741 -3.7205 8.5133 H 0 0 0 0 0 0 -14.3885 -3.7636 6.1993 H 0 0 0 0 0 0 -13.0128 -2.9713 4.3014 H 0 0 0 0 0 0 -9.7829 -2.0867 7.0584 H 0 0 0 0 0 0 -11.1707 -2.8790 8.9218 H 0 0 0 0 0 0 -8.4880 -2.2726 5.0984 H 0 0 0 0 0 0 -9.1238 -0.6394 5.3187 H 0 0 0 0 0 0 -7.3261 0.5442 1.6832 H 0 0 0 0 0 0 -6.7007 -1.0758 1.4630 H 0 0 0 0 0 0 -4.5528 -0.3976 2.5854 H 0 0 0 0 0 0 -5.1766 1.2189 2.8062 H 0 0 0 0 0 0 -5.3671 1.4865 0.3173 H 0 0 0 0 0 0 -4.7439 -0.1315 0.0958 H 0 0 0 0 0 0 -2.6086 0.5345 1.2241 H 0 0 0 0 0 0 -3.2323 2.1536 1.4483 H 0 0 0 0 0 0 -3.4162 2.4256 -1.0521 H 0 0 0 0 0 0 -2.7966 0.8104 -1.2746 H 0 0 0 0 0 0 2.7793 1.2959 -0.9635 H 0 0 0 0 0 0 4.0714 1.0250 1.2917 H 0 0 0 0 0 0 4.7777 2.2356 3.3913 H 0 0 0 0 0 0 4.0568 4.5296 3.8784 H 0 0 0 0 0 0 2.5375 5.8159 2.3234 H 0 0 0 0 0 0 1.1088 5.5989 0.1488 H 0 0 0 0 0 0 4.1736 2.1405 -3.0034 H 0 0 0 0 0 0 4.5975 4.1571 -4.4644 H 0 0 0 0 0 0 3.5891 6.3430 -3.9908 H 0 0 0 0 0 0 2.0877 6.7238 -1.9973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 33 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 31 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC02078992 > 21_R_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_R_33_21_30_32 > 90.3453 > 6.91701e-05 > 1 > 21_R_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_R_33_21_30_32 $$$$ ZINC02078993 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 -1.3875 6.1641 2.3451 C 0 0 0 0 0 0 -1.8502 5.1351 3.1855 C 0 0 0 0 0 0 -1.6371 3.7882 2.8332 C 0 0 0 0 0 0 -0.9595 3.4525 1.6377 C 0 0 0 0 0 0 -0.4979 4.4977 0.7990 C 0 0 0 0 0 0 -0.7120 5.8447 1.1528 C 0 0 0 0 0 0 -0.7546 2.0116 1.3018 C 0 0 0 0 0 0 -1.1528 1.0959 2.0255 O 0 0 0 0 0 0 -0.0151 1.6920 -0.0035 C 0 0 0 0 0 0 0.1038 0.2881 -0.1872 O 0 0 0 0 0 0 0.7221 -0.1635 -1.2745 C 0 0 0 0 0 0 1.2113 0.5441 -2.1556 O 0 0 0 0 0 0 0.7669 -1.6912 -1.3242 C 0 0 0 0 0 0 1.4771 -2.2465 -2.5718 C 0 0 0 0 0 0 1.5060 -3.7818 -2.5928 C 0 0 0 0 0 0 2.2137 -4.3375 -3.8357 C 0 0 0 0 0 0 2.2413 -5.8759 -3.8542 C 0 0 0 0 0 0 2.9204 -6.3920 -5.0470 N 0 0 0 0 0 0 2.3017 -6.6796 -6.2007 C 0 0 0 0 0 0 1.1012 -6.5439 -6.4348 O 0 0 0 0 0 0 3.2879 -7.1885 -7.2455 C 0 0 2 0 0 0 3.3064 -6.4932 -8.0848 H 0 0 0 0 0 0 3.0125 -8.6331 -7.7378 C 0 0 2 0 0 0 2.9967 -9.6090 -6.5517 C 0 0 0 0 0 0 1.9024 -10.3999 -6.1816 C 0 0 0 0 0 0 2.1499 -11.1929 -5.0325 C 0 0 0 0 0 0 3.3897 -11.1787 -4.3328 C 0 0 0 0 0 0 4.4875 -10.3703 -4.7229 C 0 0 0 0 0 0 4.2251 -9.5952 -5.8588 C 0 0 0 0 0 0 5.2151 -8.6078 -6.4948 C 0 0 2 0 0 0 4.6262 -7.1732 -6.4902 C 0 0 2 0 0 0 5.3230 -6.4700 -6.9467 H 0 0 0 0 0 0 4.2326 -6.6576 -5.1109 C 0 0 0 0 0 0 5.0509 -6.4989 -4.2056 O 0 0 0 0 0 0 5.4068 -9.0183 -7.9613 C 0 0 0 0 0 0 4.1758 -9.0324 -8.6560 C 0 0 0 0 0 0 4.0500 -9.3652 -10.0101 C 0 0 0 0 0 0 5.2873 -9.6895 -10.6227 C 0 0 0 0 0 0 6.5273 -9.6752 -9.9229 C 0 0 0 0 0 0 6.6366 -9.3354 -8.5504 C 0 0 0 0 0 0 -1.5510 7.1976 2.6153 H 0 0 0 0 0 0 -2.3693 5.3773 4.1018 H 0 0 0 0 0 0 -1.9990 3.0085 3.4902 H 0 0 0 0 0 0 0.0246 4.2953 -0.1242 H 0 0 0 0 0 0 -0.3571 6.6363 0.5082 H 0 0 0 0 0 0 0.9768 2.1449 0.0270 H 0 0 0 0 0 0 -0.5618 2.1280 -0.8406 H 0 0 0 0 0 0 1.2671 -2.0456 -0.4229 H 0 0 0 0 0 0 -0.2572 -2.0623 -1.2833 H 0 0 0 0 0 0 0.9766 -1.8791 -3.4693 H 0 0 0 0 0 0 2.4978 -1.8623 -2.6107 H 0 0 0 0 0 0 2.0074 -4.1485 -1.6958 H 0 0 0 0 0 0 0.4853 -4.1654 -2.5549 H 0 0 0 0 0 0 1.7105 -3.9699 -4.7316 H 0 0 0 0 0 0 3.2343 -3.9529 -3.8716 H 0 0 0 0 0 0 2.7382 -6.2507 -2.9572 H 0 0 0 0 0 0 1.2230 -6.2677 -3.8124 H 0 0 0 0 0 0 2.0669 -8.6841 -8.2802 H 0 0 0 0 0 0 0.9614 -10.4033 -6.7129 H 0 0 0 0 0 0 1.3608 -11.8365 -4.6711 H 0 0 0 0 0 0 3.4994 -11.8119 -3.4642 H 0 0 0 0 0 0 5.4285 -10.3521 -4.1921 H 0 0 0 0 0 0 6.1689 -8.6370 -5.9654 H 0 0 0 0 0 0 3.1067 -9.3782 -10.5367 H 0 0 0 0 0 0 5.2883 -9.9630 -11.6679 H 0 0 0 0 0 0 7.4262 -9.9384 -10.4615 H 0 0 0 0 0 0 7.5751 -9.3268 -8.0151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 17 57 1 0 0 0 18 33 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 31 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC02078993 > 21_R_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_S_33_21_30_32 > 43.8665 > 0.000107571 > 1 > 21_R_19_31_23_22 > 23_ANS_21_24_36_58 > 30_ANS_29_31_35_63 > 31_S_33_21_30_32 $$$$ ZINC02083214 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.7682 4.5879 -0.4730 C 0 0 0 0 0 0 1.4047 4.8829 -0.7388 O 0 0 0 0 0 0 0.5289 3.8301 -0.8850 C 0 0 0 0 0 0 -0.8090 4.1517 -1.1863 C 0 0 0 0 0 0 -1.7752 3.1409 -1.3532 C 0 0 0 0 0 0 -1.4172 1.7826 -1.2131 C 0 0 0 0 0 0 -0.0773 1.4549 -0.9179 C 0 0 0 0 0 0 0.8897 2.4663 -0.7536 C 0 0 0 0 0 0 -2.4056 0.7132 -1.3664 C 0 0 0 0 0 0 -2.1458 -0.4247 -2.0252 N 0 0 0 0 0 0 -3.2957 -1.1993 -1.9582 N 0 0 0 0 0 0 -4.1780 -0.4887 -1.2528 C 0 0 0 0 0 0 -3.6613 0.6916 -0.8776 N 0 0 0 0 0 0 -4.2927 1.6782 -0.0888 C 0 0 0 0 0 0 -3.8169 1.9558 1.2092 C 0 0 0 0 0 0 -4.4351 2.9498 1.9922 C 0 0 0 0 0 0 -5.5400 3.6784 1.4850 C 0 0 0 0 0 0 -6.0072 3.3913 0.1871 C 0 0 0 0 0 0 -5.3908 2.4002 -0.5997 C 0 0 0 0 0 0 -6.2035 4.6647 2.1796 O 0 0 0 0 0 0 -5.7374 5.0006 3.4785 C 0 0 0 0 0 0 -5.8096 -1.0177 -0.8320 S 0 0 0 0 0 0 -5.7926 -2.6655 -1.6237 C 0 0 0 0 0 0 -7.0834 -3.4684 -1.4600 C 0 0 0 0 0 0 -7.1790 -4.5750 -1.9853 O 0 0 0 0 0 0 -8.0640 -2.9108 -0.7346 N 0 0 0 0 0 0 -9.2660 -3.4879 -0.4934 N 0 0 0 0 0 0 -10.0988 -2.8208 0.2179 C 0 0 0 0 0 0 -11.4118 -3.3052 0.5562 C 0 0 0 0 0 0 -12.2411 -2.5560 1.3067 C 0 0 0 0 0 0 -13.5636 -2.8902 1.7258 C 0 0 0 0 0 0 -14.4934 -2.2257 2.4769 C 0 0 0 0 0 0 -15.6332 -3.0739 2.5535 C 0 0 0 0 0 0 -15.3151 -4.1956 1.8424 C 0 0 0 0 0 0 -14.0578 -4.0986 1.3321 O 0 0 0 0 0 0 2.8844 4.0592 0.4740 H 0 0 0 0 0 0 3.2120 3.9965 -1.2750 H 0 0 0 0 0 0 3.3301 5.5191 -0.4012 H 0 0 0 0 0 0 -1.0939 5.1882 -1.2943 H 0 0 0 0 0 0 -2.7905 3.4174 -1.5948 H 0 0 0 0 0 0 0.2107 0.4177 -0.8185 H 0 0 0 0 0 0 1.9020 2.1678 -0.5285 H 0 0 0 0 0 0 -2.9730 1.4116 1.6086 H 0 0 0 0 0 0 -4.0411 3.1350 2.9796 H 0 0 0 0 0 0 -6.8483 3.9424 -0.2079 H 0 0 0 0 0 0 -5.7642 2.1991 -1.5936 H 0 0 0 0 0 0 -5.8086 4.1516 4.1596 H 0 0 0 0 0 0 -4.7074 5.3590 3.4525 H 0 0 0 0 0 0 -6.3541 5.8017 3.8859 H 0 0 0 0 0 0 -5.5969 -2.5505 -2.6904 H 0 0 0 0 0 0 -4.9733 -3.2553 -1.2112 H 0 0 0 0 0 0 -7.9037 -1.9955 -0.3383 H 0 0 0 0 0 0 -9.8583 -1.8325 0.6143 H 0 0 0 0 0 0 -11.7182 -4.2780 0.1978 H 0 0 0 0 0 0 -11.9056 -1.5874 1.6500 H 0 0 0 0 0 0 -14.3687 -1.2477 2.9178 H 0 0 0 0 0 0 -16.5673 -2.8882 3.0634 H 0 0 0 0 0 0 -15.8366 -5.1127 1.6087 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 22 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 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 24 1 0 0 0 23 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 26 52 1 0 0 0 27 28 2 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 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC02083214 > 13.7156 > 7.3679e-05 > 1 $$$$ ZINC02089262 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 11.0554 2.0048 -11.3300 C 0 0 0 0 0 0 10.2622 1.9078 -10.0428 C 0 0 0 0 0 0 10.5744 0.9142 -9.0931 C 0 0 0 0 0 0 9.8354 0.8223 -7.8977 C 0 0 0 0 0 0 8.7745 1.7096 -7.6211 C 0 0 0 0 0 0 8.4749 2.7040 -8.5952 C 0 0 0 0 0 0 9.2058 2.8061 -9.7930 C 0 0 0 0 0 0 7.1257 3.6838 -8.0356 S 0 0 0 0 0 0 7.0660 2.6982 -6.5588 C 0 0 0 0 0 0 7.9779 1.7168 -6.4825 N 0 0 0 0 0 0 6.0750 2.9716 -5.5108 C 0 0 0 0 0 0 6.1326 2.2648 -4.2888 C 0 0 0 0 0 0 5.1934 2.5107 -3.2691 C 0 0 0 0 0 0 4.1784 3.4721 -3.4469 C 0 0 0 0 0 0 4.1083 4.1762 -4.6718 C 0 0 0 0 0 0 5.0496 3.9285 -5.6903 C 0 0 0 0 0 0 3.2658 3.6474 -2.3739 N 0 0 0 0 0 0 2.3584 4.6129 -2.1456 C 0 0 0 0 0 0 2.1632 5.5724 -2.8888 O 0 0 0 0 0 0 1.5132 4.4836 -0.8657 C 0 0 2 0 0 0 0.5774 5.0051 -1.0698 H 0 0 0 0 0 0 2.1610 5.1837 0.3454 C 0 0 0 0 0 0 1.3268 4.9818 1.4786 O 0 0 0 0 0 0 1.9007 5.4430 2.6903 C 0 0 0 0 0 0 1.0801 5.0133 3.8911 C 0 0 0 0 0 0 0.9980 5.8401 5.0311 C 0 0 0 0 0 0 0.2539 5.4259 6.1537 C 0 0 0 0 0 0 -0.4052 4.1810 6.1427 C 0 0 0 0 0 0 -0.3188 3.3489 5.0096 C 0 0 0 0 0 0 0.4247 3.7636 3.8875 C 0 0 0 0 0 0 1.1203 3.1083 -0.5341 N 0 0 0 0 0 0 1.9221 2.1215 -0.0040 C 0 0 0 0 0 0 3.1494 2.1628 0.0615 O 0 0 0 0 0 0 1.1318 1.1083 0.4019 O 0 0 0 0 0 0 1.6078 -0.0785 1.0510 C 0 0 0 0 0 0 2.2889 0.2479 2.3972 C 0 0 0 0 0 0 0.3299 -0.8887 1.3255 C 0 0 0 0 0 0 2.5307 -0.8989 0.1256 C 0 0 0 0 0 0 12.0741 1.6415 -11.1898 H 0 0 0 0 0 0 10.5832 1.4069 -12.1099 H 0 0 0 0 0 0 11.1143 3.0371 -11.6764 H 0 0 0 0 0 0 11.3810 0.2182 -9.2770 H 0 0 0 0 0 0 10.0740 0.0627 -7.1702 H 0 0 0 0 0 0 8.9483 3.5727 -10.5087 H 0 0 0 0 0 0 6.9044 1.5260 -4.1276 H 0 0 0 0 0 0 5.2630 1.9543 -2.3448 H 0 0 0 0 0 0 3.3378 4.9082 -4.8599 H 0 0 0 0 0 0 4.9624 4.4853 -6.6105 H 0 0 0 0 0 0 3.3397 2.9753 -1.6134 H 0 0 0 0 0 0 3.1586 4.7811 0.5297 H 0 0 0 0 0 0 2.2771 6.2517 0.1533 H 0 0 0 0 0 0 2.9055 5.0357 2.8142 H 0 0 0 0 0 0 1.9874 6.5303 2.6637 H 0 0 0 0 0 0 1.5046 6.7941 5.0470 H 0 0 0 0 0 0 0.1899 6.0629 7.0239 H 0 0 0 0 0 0 -0.9757 3.8639 7.0038 H 0 0 0 0 0 0 -0.8217 2.3930 5.0001 H 0 0 0 0 0 0 0.4930 3.1242 3.0187 H 0 0 0 0 0 0 0.1344 2.9071 -0.5063 H 0 0 0 0 0 0 1.6385 0.8452 3.0366 H 0 0 0 0 0 0 2.5410 -0.6622 2.9418 H 0 0 0 0 0 0 3.2163 0.8048 2.2628 H 0 0 0 0 0 0 -0.1961 -1.1254 0.3999 H 0 0 0 0 0 0 0.5547 -1.8309 1.8262 H 0 0 0 0 0 0 -0.3614 -0.3349 1.9618 H 0 0 0 0 0 0 3.4706 -0.3852 -0.0762 H 0 0 0 0 0 0 2.7846 -1.8593 0.5746 H 0 0 0 0 0 0 2.0530 -1.0991 -0.8338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 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 44 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 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 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 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 24 25 1 0 0 0 24 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 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC02089262 > 20_S_31_18_22_21 > -26.7025 > 0.000113642 > 1 > 20_S_31_18_22_21 $$$$ ZINC02089879 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.8694 3.7905 0.1048 C 0 0 0 0 0 0 -1.1441 2.4637 0.2730 C 0 0 0 0 0 0 -1.8949 1.2751 0.1361 C 0 0 0 0 0 0 -1.2950 0.0068 0.2483 C 0 0 0 0 0 0 0.0943 -0.0672 0.5019 C 0 0 0 0 0 0 0.8512 1.1108 0.6438 C 0 0 0 0 0 0 0.2521 2.3868 0.5415 C 0 0 0 0 0 0 1.1057 3.5835 0.7124 N 0 3 0 0 0 0 2.2643 3.5142 0.3146 O 0 0 0 0 0 0 0.6376 4.5726 1.2662 O 0 5 0 0 0 0 -2.1181 -1.0870 0.0968 O 0 0 0 0 0 0 -1.5427 -2.3858 0.2021 C 0 0 0 0 0 0 -2.5574 -3.5044 0.0174 C 0 0 0 0 0 0 -3.9175 -3.2050 -0.2193 C 0 0 0 0 0 0 -4.8649 -4.2344 -0.3912 C 0 0 0 0 0 0 -4.4348 -5.5774 -0.3234 C 0 0 0 0 0 0 -3.0814 -5.8836 -0.0875 C 0 0 0 0 0 0 -2.1275 -4.8500 0.0857 C 0 0 0 0 0 0 -0.7873 -5.0788 0.3201 O 0 0 0 0 0 0 -0.3339 -6.4231 0.3913 C 0 0 0 0 0 0 -6.2728 -3.8841 -0.6360 C 0 0 0 0 0 0 -7.1808 -4.7784 -0.8010 N 0 0 0 0 0 0 -8.4455 -4.3447 -1.0199 N 0 0 0 0 0 0 -9.5046 -5.1450 -1.2113 C 0 0 0 0 0 0 -9.4397 -6.3737 -1.2086 O 0 0 0 0 0 0 -10.8507 -4.4539 -1.4426 C 0 0 0 0 0 0 -10.6823 -3.0359 -1.4016 O 0 0 0 0 0 0 -11.7938 -2.2442 -1.5903 C 0 0 0 0 0 0 -13.0990 -2.7450 -1.8245 C 0 0 0 0 0 0 -14.1804 -1.8612 -2.0070 C 0 0 0 0 0 0 -13.9752 -0.4685 -1.9585 C 0 0 0 0 0 0 -15.0555 0.4195 -2.1408 C 0 0 0 0 0 0 -14.8415 1.8109 -2.0907 C 0 0 0 0 0 0 -13.5481 2.3180 -1.8585 C 0 0 0 0 0 0 -12.4660 1.4348 -1.6759 C 0 0 0 0 0 0 -12.6750 0.0407 -1.7251 C 0 0 0 0 0 0 -11.5970 -0.8492 -1.5432 C 0 0 0 0 0 0 -1.9852 4.2867 1.0691 H 0 0 0 0 0 0 -1.3188 4.4542 -0.5629 H 0 0 0 0 0 0 -2.8638 3.6518 -0.3201 H 0 0 0 0 0 0 -2.9553 1.3270 -0.0645 H 0 0 0 0 0 0 0.6056 -1.0135 0.5937 H 0 0 0 0 0 0 1.9111 1.0363 0.8409 H 0 0 0 0 0 0 -0.7656 -2.5079 -0.5543 H 0 0 0 0 0 0 -1.0824 -2.5082 1.1840 H 0 0 0 0 0 0 -4.2361 -2.1741 -0.2691 H 0 0 0 0 0 0 -5.1429 -6.3846 -0.4522 H 0 0 0 0 0 0 -2.8039 -6.9254 -0.0445 H 0 0 0 0 0 0 -0.5071 -6.9529 -0.5465 H 0 0 0 0 0 0 0.7396 -6.4309 0.5795 H 0 0 0 0 0 0 -0.8148 -6.9638 1.2076 H 0 0 0 0 0 0 -6.5326 -2.8247 -0.6749 H 0 0 0 0 0 0 -8.5996 -3.3466 -1.0399 H 0 0 0 0 0 0 -11.2375 -4.7688 -2.4128 H 0 0 0 0 0 0 -11.5446 -4.7827 -0.6676 H 0 0 0 0 0 0 -13.3017 -3.8040 -1.8696 H 0 0 0 0 0 0 -15.1687 -2.2592 -2.1845 H 0 0 0 0 0 0 -16.0507 0.0391 -2.3194 H 0 0 0 0 0 0 -15.6706 2.4894 -2.2306 H 0 0 0 0 0 0 -13.3857 3.3855 -1.8204 H 0 0 0 0 0 0 -11.4776 1.8329 -1.4983 H 0 0 0 0 0 0 -10.6051 -0.4620 -1.3652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 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 11 12 1 0 0 0 12 13 1 0 0 0 12 44 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 46 1 0 0 0 15 16 1 0 0 0 15 21 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 49 1 0 0 0 20 50 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 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 28 1 0 0 0 28 37 2 0 0 0 28 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02089879 > 49.2517 > 9.7771e-05 > 1 $$$$ ZINC02091915 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -10.4442 -1.1842 -1.6019 C 0 0 0 0 0 0 -9.6618 -0.0827 -1.1662 O 0 0 0 0 0 0 -8.2898 -0.1569 -1.2834 C 0 0 0 0 0 0 -7.6040 -1.3024 -1.7576 C 0 0 0 0 0 0 -6.2002 -1.3123 -1.8457 C 0 0 0 0 0 0 -5.4612 -0.1774 -1.4594 C 0 0 0 0 0 0 -6.1378 0.9697 -0.9965 C 0 0 0 0 0 0 -7.5518 0.9877 -0.9037 C 0 0 0 0 0 0 -8.2721 2.0729 -0.4506 O 0 0 0 0 0 0 -7.5881 3.2885 -0.1901 C 0 0 0 0 0 0 -3.9482 -0.1877 -1.5328 C 0 0 0 0 0 0 -3.3146 -0.1955 -0.1316 C 0 0 0 0 0 0 -1.8560 -0.4778 -0.1897 N 0 0 0 0 0 0 -1.4018 -1.7747 -0.1998 C 0 0 0 0 0 0 -1.9047 -3.7353 -0.1857 H 0 0 0 0 0 0 0.0132 -2.0688 -0.2269 C 0 0 0 0 0 0 0.8739 -1.0272 -0.2556 C 0 0 0 0 0 0 0.3788 0.3333 -0.2681 C 0 0 0 0 0 0 -0.9408 0.5872 -0.2365 C 0 0 0 0 0 0 -1.4469 1.8857 -0.2739 N 0 0 0 0 0 0 -0.6398 2.9007 -0.3295 C 0 0 0 0 0 0 -1.0985 4.2793 -0.3684 C 0 0 0 0 0 0 -0.2345 5.3112 -0.4249 C 0 0 0 0 0 0 1.1903 5.0844 -0.4492 C 0 0 0 0 0 0 1.6463 3.8221 -0.4154 C 0 0 0 0 0 0 0.7793 2.7040 -0.3565 N 0 0 0 0 0 0 1.3305 1.4489 -0.3298 C 0 0 0 0 0 0 2.5468 1.2461 -0.3564 O 0 0 0 0 0 0 0.5110 -3.4614 -0.2279 C 0 0 0 0 0 0 -0.2344 -4.4407 -0.2218 O 0 0 0 0 0 0 1.8445 -3.6171 -0.2351 N 0 0 0 0 0 0 2.5067 -4.9185 -0.2376 C 0 0 0 0 0 0 4.0343 -4.7643 -0.2468 C 0 0 0 0 0 0 4.7337 -6.1086 -0.2499 C 0 0 0 0 0 0 5.0633 -6.7392 0.9687 C 0 0 0 0 0 0 5.7080 -7.9914 0.9650 C 0 0 0 0 0 0 6.0249 -8.6177 -0.2557 C 0 0 0 0 0 0 5.6971 -7.9914 -1.4734 C 0 0 0 0 0 0 5.0524 -6.7393 -1.4715 C 0 0 0 0 0 0 -10.2861 -1.3928 -2.6609 H 0 0 0 0 0 0 -10.2308 -2.0808 -1.0187 H 0 0 0 0 0 0 -11.5001 -0.9489 -1.4677 H 0 0 0 0 0 0 -8.1390 -2.1885 -2.0631 H 0 0 0 0 0 0 -5.7077 -2.1980 -2.2199 H 0 0 0 0 0 0 -5.5580 1.8338 -0.7123 H 0 0 0 0 0 0 -6.8853 3.1807 0.6367 H 0 0 0 0 0 0 -7.0592 3.6470 -1.0741 H 0 0 0 0 0 0 -8.3124 4.0527 0.0920 H 0 0 0 0 0 0 -3.6283 0.7013 -2.0796 H 0 0 0 0 0 0 -3.6126 -1.0418 -2.1227 H 0 0 0 0 0 0 -3.8028 -0.9380 0.4980 H 0 0 0 0 0 0 -3.5202 0.7481 0.3743 H 0 0 0 0 0 0 1.9461 -1.1650 -0.2784 H 0 0 0 0 0 0 -2.1526 4.5149 -0.3527 H 0 0 0 0 0 0 -0.6104 6.3250 -0.4525 H 0 0 0 0 0 0 1.8796 5.9180 -0.4936 H 0 0 0 0 0 0 2.7076 3.6078 -0.4314 H 0 0 0 0 0 0 2.4438 -2.8066 -0.2379 H 0 0 0 0 0 0 2.1964 -5.4878 0.6410 H 0 0 0 0 0 0 2.1861 -5.4897 -1.1113 H 0 0 0 0 0 0 4.3562 -4.1997 -1.1232 H 0 0 0 0 0 0 4.3666 -4.1984 0.6248 H 0 0 0 0 0 0 4.8263 -6.2690 1.9122 H 0 0 0 0 0 0 5.9619 -8.4727 1.8987 H 0 0 0 0 0 0 6.5212 -9.5778 -0.2578 H 0 0 0 0 0 0 5.9427 -8.4728 -2.4093 H 0 0 0 0 0 0 4.8070 -6.2691 -2.4129 H 0 0 0 0 0 0 -2.3035 -2.7868 -0.1813 N 0 3 0 0 0 0 -3.3072 -2.6805 -0.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 68 2 0 0 0 15 68 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 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 28 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02091915 > 83.4572 > 6.61456e-05 > 1 $$$$ ZINC02092050 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.0534 2.2394 -2.6172 C 0 0 0 0 0 0 1.0653 1.5125 -1.2794 C 0 0 0 0 0 0 0.9169 2.2400 -0.0741 C 0 0 0 0 0 0 0.9464 1.5609 1.1607 C 0 0 0 0 0 0 1.0894 0.1631 1.1997 C 0 0 0 0 0 0 1.2221 -0.5734 0.0027 C 0 0 0 0 0 0 1.2001 0.1030 -1.2397 C 0 0 0 0 0 0 1.2948 -0.5932 -2.4271 O 0 0 0 0 0 0 1.3733 -1.9533 -2.4978 C 0 0 0 0 0 0 1.4239 -2.5441 -3.5735 O 0 0 0 0 0 0 1.4028 -2.6706 -1.2063 C 0 0 0 0 0 0 1.3638 -2.0406 -0.0159 C 0 0 0 0 0 0 1.3707 -2.8498 1.2144 C 0 0 0 0 0 0 2.4101 -2.6944 2.1559 C 0 0 0 0 0 0 2.4201 -3.4737 3.3292 C 0 0 0 0 0 0 1.3947 -4.4113 3.5614 C 0 0 0 0 0 0 0.3594 -4.5716 2.6195 C 0 0 0 0 0 0 0.3473 -3.7935 1.4453 C 0 0 0 0 0 0 0.8019 3.6078 -0.0913 O 0 0 0 0 0 0 -0.4106 4.1771 0.0647 C 0 0 0 0 0 0 -1.4758 3.5778 0.2289 O 0 0 0 0 0 0 -0.2932 5.7031 0.0312 C 0 0 2 0 0 0 0.3283 5.9519 -0.8309 H 0 0 0 0 0 0 0.3816 6.2932 1.2895 C 0 0 0 0 0 0 0.8723 7.7363 1.1118 C 0 0 0 0 0 0 1.7904 8.3650 2.5420 S 0 0 0 0 0 0 2.1707 10.0358 1.9514 C 0 0 0 0 0 0 -1.6111 6.2864 -0.1886 N 0 0 0 0 0 0 -1.8830 7.3474 -1.0182 C 0 0 0 0 0 0 -1.0548 8.0188 -1.6299 O 0 0 0 0 0 0 -3.1997 7.5332 -1.0485 O 0 0 0 0 0 0 -3.7283 8.5798 -1.8465 C 0 0 0 0 0 0 -5.2405 8.6573 -1.7567 C 0 0 0 0 0 0 -6.0095 8.8330 -2.9260 C 0 0 0 0 0 0 -7.4132 8.9220 -2.8436 C 0 0 0 0 0 0 -8.0523 8.8409 -1.5912 C 0 0 0 0 0 0 -7.2875 8.6727 -0.4205 C 0 0 0 0 0 0 -5.8840 8.5838 -0.5029 C 0 0 0 0 0 0 0.0349 2.2909 -3.0023 H 0 0 0 0 0 0 1.4377 3.2552 -2.5273 H 0 0 0 0 0 0 1.6726 1.7297 -3.3555 H 0 0 0 0 0 0 0.8456 2.1141 2.0833 H 0 0 0 0 0 0 1.0861 -0.3335 2.1585 H 0 0 0 0 0 0 1.4749 -3.7472 -1.2511 H 0 0 0 0 0 0 3.2015 -1.9801 1.9786 H 0 0 0 0 0 0 3.2159 -3.3541 4.0502 H 0 0 0 0 0 0 1.4032 -5.0093 4.4615 H 0 0 0 0 0 0 -0.4262 -5.2917 2.7978 H 0 0 0 0 0 0 -0.4512 -3.9187 0.7280 H 0 0 0 0 0 0 -0.2954 6.2328 2.1426 H 0 0 0 0 0 0 1.2462 5.6820 1.5535 H 0 0 0 0 0 0 1.5134 7.8044 0.2321 H 0 0 0 0 0 0 0.0262 8.4003 0.9355 H 0 0 0 0 0 0 1.2530 10.5873 1.7456 H 0 0 0 0 0 0 2.7384 10.5808 2.7057 H 0 0 0 0 0 0 2.7639 9.9933 1.0377 H 0 0 0 0 0 0 -2.4114 5.7870 0.1730 H 0 0 0 0 0 0 -3.3103 9.5350 -1.5254 H 0 0 0 0 0 0 -3.4325 8.4295 -2.8860 H 0 0 0 0 0 0 -5.5259 8.8979 -3.8900 H 0 0 0 0 0 0 -8.0001 9.0530 -3.7414 H 0 0 0 0 0 0 -9.1290 8.9086 -1.5281 H 0 0 0 0 0 0 -7.7771 8.6118 0.5408 H 0 0 0 0 0 0 -5.3004 8.4560 0.3975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 2 0 0 0 5 43 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 44 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 49 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 22 24 1 0 0 0 22 28 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 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02092050 > 22_S_28_20_24_23 > -6.922 > 9.96757e-05 > 1 > 22_S_28_20_24_23 $$$$ ZINC02092251 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.5397 5.2116 4.3813 C 0 0 0 0 0 0 1.4771 3.6741 4.1746 S 0 0 0 0 0 0 0.8922 3.1777 2.5329 C 0 0 0 0 0 0 1.5059 1.8603 2.0402 C 0 0 0 0 0 0 1.1197 1.4940 0.5896 C 0 0 1 0 0 0 1.2238 2.3917 -0.0223 H 0 0 0 0 0 0 2.0286 0.4291 -0.0308 C 0 0 0 0 0 0 1.6699 -0.7301 -0.2508 O 0 0 0 0 0 0 3.2562 0.9371 -0.2700 O 0 0 0 0 0 0 4.2383 0.1492 -0.8179 C 0 0 0 0 0 0 5.3978 -0.1216 -0.0656 C 0 0 0 0 0 0 6.4326 -0.9042 -0.6122 C 0 0 0 0 0 0 6.3272 -1.4110 -1.9272 C 0 0 0 0 0 0 7.3720 -2.2394 -2.5550 C 0 0 0 0 0 0 7.1462 -2.7376 -3.7872 C 0 0 0 0 0 0 5.9248 -2.4411 -4.5671 C 0 0 0 0 0 0 5.7471 -2.8917 -5.6957 O 0 0 0 0 0 0 5.0080 -1.6292 -3.9625 O 0 0 0 0 0 0 5.1663 -1.1375 -2.6857 C 0 0 0 0 0 0 4.1340 -0.3532 -2.1337 C 0 0 0 0 0 0 8.6074 -2.6203 -1.8501 C 0 0 0 0 0 0 9.5303 -1.6283 -1.4562 C 0 0 0 0 0 0 10.7155 -1.9939 -0.7884 C 0 0 0 0 0 0 10.9819 -3.3503 -0.5171 C 0 0 0 0 0 0 10.0643 -4.3424 -0.9151 C 0 0 0 0 0 0 8.8785 -3.9792 -1.5833 C 0 0 0 0 0 0 -0.2687 1.0571 0.5033 N 0 0 0 0 0 0 -1.3366 1.8581 0.1778 C 0 0 0 0 0 0 -1.3014 3.0734 -0.0031 O 0 0 0 0 0 0 -2.4247 1.0978 0.0939 O 0 0 0 0 0 0 -3.6635 1.7040 -0.2368 C 0 0 0 0 0 0 -4.7979 0.6980 -0.2762 C 0 0 0 0 0 0 -5.7288 0.7240 -1.3357 C 0 0 0 0 0 0 -6.7931 -0.1988 -1.3660 C 0 0 0 0 0 0 -6.9330 -1.1474 -0.3344 C 0 0 0 0 0 0 -6.0098 -1.1720 0.7289 C 0 0 0 0 0 0 -4.9458 -0.2492 0.7593 C 0 0 0 0 0 0 -0.5319 5.0150 4.3414 H 0 0 0 0 0 0 0.7710 5.6660 5.3448 H 0 0 0 0 0 0 0.7929 5.9232 3.5951 H 0 0 0 0 0 0 1.1186 3.9789 1.8284 H 0 0 0 0 0 0 -0.1938 3.0927 2.5728 H 0 0 0 0 0 0 1.2374 1.0485 2.7175 H 0 0 0 0 0 0 2.5905 1.9572 2.1097 H 0 0 0 0 0 0 5.4911 0.2657 0.9389 H 0 0 0 0 0 0 7.3024 -1.1134 -0.0074 H 0 0 0 0 0 0 7.8798 -3.3739 -4.2599 H 0 0 0 0 0 0 3.2515 -0.1476 -2.7218 H 0 0 0 0 0 0 9.3327 -0.5872 -1.6680 H 0 0 0 0 0 0 11.4219 -1.2340 -0.4867 H 0 0 0 0 0 0 11.8917 -3.6303 -0.0055 H 0 0 0 0 0 0 10.2701 -5.3827 -0.7080 H 0 0 0 0 0 0 8.1772 -4.7447 -1.8836 H 0 0 0 0 0 0 -0.4508 0.0639 0.5362 H 0 0 0 0 0 0 -3.9049 2.4735 0.4980 H 0 0 0 0 0 0 -3.5797 2.1969 -1.2067 H 0 0 0 0 0 0 -5.6286 1.4501 -2.1296 H 0 0 0 0 0 0 -7.5026 -0.1790 -2.1808 H 0 0 0 0 0 0 -7.7490 -1.8556 -0.3581 H 0 0 0 0 0 0 -6.1174 -1.8987 1.5213 H 0 0 0 0 0 0 -4.2399 -0.2705 1.5772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 20 2 0 0 0 10 11 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 19 2 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 47 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 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 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02092251 > 5_S_27_7_4_6 > -5.77414 > 8.52798e-05 > 1 > 5_S_27_7_4_6 $$$$ ZINC02092813 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.7832 2.4064 -2.5070 C 0 0 0 0 0 0 1.5430 1.6363 -1.2145 C 0 0 0 0 0 0 1.1350 2.3319 -0.0515 C 0 0 0 0 0 0 0.9293 1.6282 1.1515 C 0 0 0 0 0 0 1.0958 0.2331 1.1937 C 0 0 0 0 0 0 1.4878 -0.4736 0.0358 C 0 0 0 0 0 0 1.7024 0.2290 -1.1738 C 0 0 0 0 0 0 2.0541 -0.4405 -2.3277 O 0 0 0 0 0 0 2.1777 -1.7967 -2.4039 C 0 0 0 0 0 0 2.4607 -2.3635 -3.4562 O 0 0 0 0 0 0 1.9616 -2.5406 -1.1458 C 0 0 0 0 0 0 1.6664 -1.9368 0.0219 C 0 0 0 0 0 0 1.4445 -2.7716 1.2145 C 0 0 0 0 0 0 2.2672 -2.6173 2.3485 C 0 0 0 0 0 0 2.0610 -3.4201 3.4875 C 0 0 0 0 0 0 1.0286 -4.3914 3.5030 C 0 0 0 0 0 0 0.2164 -4.5395 2.3608 C 0 0 0 0 0 0 0.4199 -3.7392 1.2203 C 0 0 0 0 0 0 0.7561 -5.2173 4.5711 O 0 0 0 0 0 0 1.5616 -5.0972 5.7342 C 0 0 0 0 0 0 0.9941 3.6962 -0.0740 O 0 0 0 0 0 0 -0.2341 4.2363 -0.2310 C 0 0 0 0 0 0 -1.2994 3.6124 -0.2382 O 0 0 0 0 0 0 -0.1315 5.7548 -0.4506 C 0 0 1 0 0 0 0.5267 6.1882 0.3042 H 0 0 0 0 0 0 0.4357 5.9276 -1.8250 C 0 0 0 0 0 0 -0.3206 5.6924 -3.0013 C 0 0 0 0 0 0 0.2450 5.8461 -4.2816 C 0 0 0 0 0 0 1.5858 6.2463 -4.4144 C 0 0 0 0 0 0 2.3537 6.4931 -3.2632 C 0 0 0 0 0 0 1.7800 6.3356 -1.9870 C 0 0 0 0 0 0 -1.4476 6.3715 -0.3861 N 0 0 0 0 0 0 -1.7851 7.3867 0.4726 C 0 0 0 0 0 0 -1.0310 7.9555 1.2592 O 0 0 0 0 0 0 -3.0802 7.6540 0.3192 O 0 0 0 0 0 0 -3.6696 8.6750 1.1075 C 0 0 0 0 0 0 -5.1396 8.8626 0.7854 C 0 0 0 0 0 0 -5.5633 8.9800 -0.5554 C 0 0 0 0 0 0 -6.9271 9.1697 -0.8534 C 0 0 0 0 0 0 -7.8713 9.2475 0.1888 C 0 0 0 0 0 0 -7.4512 9.1375 1.5287 C 0 0 0 0 0 0 -6.0873 8.9477 1.8267 C 0 0 0 0 0 0 0.8326 2.6216 -2.9952 H 0 0 0 0 0 0 2.2837 3.3543 -2.3093 H 0 0 0 0 0 0 2.4096 1.8567 -3.2088 H 0 0 0 0 0 0 0.6280 2.1596 2.0426 H 0 0 0 0 0 0 0.9089 -0.2846 2.1225 H 0 0 0 0 0 0 2.0676 -3.6143 -1.1933 H 0 0 0 0 0 0 3.0608 -1.8840 2.3465 H 0 0 0 0 0 0 2.7105 -3.2724 4.3363 H 0 0 0 0 0 0 -0.5725 -5.2774 2.3628 H 0 0 0 0 0 0 -0.2164 -3.8674 0.3565 H 0 0 0 0 0 0 2.6085 -5.3152 5.5184 H 0 0 0 0 0 0 1.4817 -4.1020 6.1736 H 0 0 0 0 0 0 1.2233 -5.8149 6.4815 H 0 0 0 0 0 0 -1.3507 5.3756 -2.9249 H 0 0 0 0 0 0 -0.3515 5.6557 -5.1623 H 0 0 0 0 0 0 2.0227 6.3664 -5.3954 H 0 0 0 0 0 0 3.3839 6.8049 -3.3578 H 0 0 0 0 0 0 2.3875 6.5296 -1.1144 H 0 0 0 0 0 0 -2.2042 5.9462 -0.8970 H 0 0 0 0 0 0 -3.5551 8.4305 2.1646 H 0 0 0 0 0 0 -3.1512 9.6194 0.9352 H 0 0 0 0 0 0 -4.8409 8.9218 -1.3569 H 0 0 0 0 0 0 -7.2484 9.2557 -1.8814 H 0 0 0 0 0 0 -8.9174 9.3928 -0.0396 H 0 0 0 0 0 0 -8.1756 9.1991 2.3281 H 0 0 0 0 0 0 -5.7717 8.8658 2.8568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 47 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 48 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 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 19 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 20 53 1 0 0 0 20 54 1 0 0 0 20 55 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 32 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC02092813 > 24_R_32_22_26_25 > -7.15437 > 6.20082e-05 > 1 > 24_R_32_22_26_25 $$$$ ZINC02093671 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -7.8890 5.8130 -0.2639 C 0 0 0 0 0 0 -6.5692 5.8168 -0.7890 O 0 0 0 0 0 0 -5.8975 4.6182 -0.8750 C 0 0 0 0 0 0 -4.6127 4.6506 -1.4508 C 0 0 0 0 0 0 -3.8477 3.4762 -1.5803 C 0 0 0 0 0 0 -4.3635 2.2448 -1.1268 C 0 0 0 0 0 0 -5.6512 2.2000 -0.5539 C 0 0 0 0 0 0 -6.4140 3.3775 -0.4271 C 0 0 0 0 0 0 -3.5385 0.9809 -1.2465 C 0 0 0 0 0 0 -3.0452 0.4989 0.1274 C 0 0 0 0 0 0 -1.9378 -0.4843 -0.0011 N 0 0 0 0 0 0 -0.6418 -0.0494 -0.1403 C 0 0 0 0 0 0 0.5911 1.5508 -0.2831 H 0 0 0 0 0 0 0.4530 -0.9882 -0.2367 C 0 0 0 0 0 0 0.1586 -2.3068 -0.2003 C 0 0 0 0 0 0 -1.2149 -2.7488 -0.0781 C 0 0 0 0 0 0 -2.2192 -1.8604 0.0169 C 0 0 0 0 0 0 -3.5527 -2.2561 0.1095 N 0 0 0 0 0 0 -3.8616 -3.5167 0.1174 C 0 0 0 0 0 0 -5.2293 -3.9990 0.2137 C 0 0 0 0 0 0 -5.5167 -5.3151 0.2206 C 0 0 0 0 0 0 -4.4688 -6.3030 0.1319 C 0 0 0 0 0 0 -3.1945 -5.8899 0.0407 C 0 0 0 0 0 0 -2.8410 -4.5187 0.0287 N 0 0 0 0 0 0 -1.5149 -4.1854 -0.0717 C 0 0 0 0 0 0 -0.6136 -5.0234 -0.1538 O 0 0 0 0 0 0 1.8519 -0.5292 -0.3756 C 0 0 0 0 0 0 2.1666 0.6594 -0.4280 O 0 0 0 0 0 0 2.7892 -1.4882 -0.4437 N 0 0 0 0 0 0 4.2169 -1.2151 -0.5821 C 0 0 0 0 0 0 5.0289 -2.5172 -0.6330 C 0 0 0 0 0 0 6.5131 -2.2474 -0.7769 C 0 0 0 0 0 0 7.0936 -2.1421 -2.0588 C 0 0 0 0 0 0 8.4720 -1.8855 -2.1917 C 0 0 0 0 0 0 9.2746 -1.7328 -1.0449 C 0 0 0 0 0 0 8.6985 -1.8369 0.2357 C 0 0 0 0 0 0 7.3202 -2.0935 0.3704 C 0 0 0 0 0 0 -8.5540 5.1861 -0.8596 H 0 0 0 0 0 0 -7.9049 5.4751 0.7731 H 0 0 0 0 0 0 -8.2874 6.8275 -0.2851 H 0 0 0 0 0 0 -4.2176 5.5933 -1.8026 H 0 0 0 0 0 0 -2.8723 3.5390 -2.0399 H 0 0 0 0 0 0 -6.0695 1.2650 -0.2096 H 0 0 0 0 0 0 -7.3959 3.3048 0.0157 H 0 0 0 0 0 0 -2.7068 1.1466 -1.9328 H 0 0 0 0 0 0 -4.1601 0.2107 -1.7068 H 0 0 0 0 0 0 -3.8805 0.1012 0.7043 H 0 0 0 0 0 0 -2.7009 1.3449 0.7208 H 0 0 0 0 0 0 0.9210 -3.0705 -0.2676 H 0 0 0 0 0 0 -6.0579 -3.3095 0.2831 H 0 0 0 0 0 0 -6.5459 -5.6390 0.2936 H 0 0 0 0 0 0 -4.7061 -7.3593 0.1388 H 0 0 0 0 0 0 -2.3782 -6.5980 -0.0275 H 0 0 0 0 0 0 2.5181 -2.4579 -0.3982 H 0 0 0 0 0 0 4.3910 -0.6333 -1.4897 H 0 0 0 0 0 0 4.5537 -0.5999 0.2548 H 0 0 0 0 0 0 4.8656 -3.1050 0.2716 H 0 0 0 0 0 0 4.7029 -3.1384 -1.4686 H 0 0 0 0 0 0 6.4890 -2.2578 -2.9468 H 0 0 0 0 0 0 8.9162 -1.8070 -3.1737 H 0 0 0 0 0 0 10.3326 -1.5375 -1.1475 H 0 0 0 0 0 0 9.3163 -1.7211 1.1148 H 0 0 0 0 0 0 6.8907 -2.1716 1.3587 H 0 0 0 0 0 0 -0.3974 1.2835 -0.1842 N 0 3 0 0 0 0 -1.0949 2.0115 -0.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 64 2 0 0 0 13 64 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 24 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 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 25 26 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02093671 > 75.7302 > 7.67572e-05 > 1 $$$$ ZINC02094170 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 6.1132 -11.0120 0.9332 C 0 0 0 0 0 0 6.6754 -9.8594 0.3507 C 0 0 0 0 0 0 6.4915 -8.6022 0.9585 C 0 0 0 0 0 0 5.7431 -8.4935 2.1486 C 0 0 0 0 0 0 5.1832 -9.6491 2.7318 C 0 0 0 0 0 0 5.3675 -10.9068 2.1237 C 0 0 0 0 0 0 5.5578 -7.1377 2.7983 C 0 0 0 0 0 0 4.8524 -6.2501 1.9441 O 0 0 0 0 0 0 5.2337 -4.9774 1.8438 C 0 0 0 0 0 0 6.1365 -4.4488 2.4890 O 0 0 0 0 0 0 4.4469 -4.3670 0.8948 N 0 0 0 0 0 0 4.5645 -2.9789 0.4579 C 0 0 1 0 0 0 5.1706 -2.4403 1.1895 H 0 0 0 0 0 0 5.2835 -2.8882 -0.9073 C 0 0 0 0 0 0 6.5804 -3.6315 -1.0393 C 0 0 0 0 0 0 7.8005 -3.1433 -0.7219 C 0 0 0 0 0 0 8.7613 -4.1031 -0.9713 N 0 0 0 0 0 0 9.7425 -3.9526 -0.7861 H 0 0 0 0 0 0 8.2085 -5.2632 -1.4706 C 0 0 0 0 0 0 6.8078 -4.9910 -1.5254 C 0 0 0 0 0 0 5.9721 -6.0272 -2.0053 C 0 0 0 0 0 0 6.5042 -7.2666 -2.4170 C 0 0 0 0 0 0 7.8919 -7.5012 -2.3535 C 0 0 0 0 0 0 8.7514 -6.4957 -1.8741 C 0 0 0 0 0 0 3.1780 -2.3289 0.4355 C 0 0 0 0 0 0 2.1221 -2.9655 0.4695 O 0 0 0 0 0 0 3.2882 -0.9857 0.3383 O 0 0 0 0 0 0 2.1659 -0.1951 0.2976 C 0 0 0 0 0 0 1.2693 -0.1264 1.3860 C 0 0 0 0 0 0 0.1407 0.7130 1.3245 C 0 0 0 0 0 0 -0.0982 1.5080 0.1796 C 0 0 0 0 0 0 0.8030 1.4452 -0.9055 C 0 0 0 0 0 0 1.9308 0.6028 -0.8390 C 0 0 0 0 0 0 0.6089 2.1888 -2.0463 O 0 0 0 0 0 0 -0.4629 3.0134 -2.2334 C 0 0 0 0 0 0 -0.5931 3.6493 -3.2784 O 0 0 0 0 0 0 -1.4397 3.1010 -1.1066 C 0 0 0 0 0 0 -1.2584 2.4058 0.0415 C 0 0 0 0 0 0 -2.2370 2.5084 1.2131 C 0 0 0 0 0 0 -3.2377 3.6685 1.0796 C 0 0 0 0 0 0 -3.7833 3.7680 -0.3461 C 0 0 0 0 0 0 -2.6406 4.0156 -1.3424 C 0 0 0 0 0 0 6.2539 -11.9765 0.4669 H 0 0 0 0 0 0 7.2472 -9.9367 -0.5625 H 0 0 0 0 0 0 6.9211 -7.7170 0.5096 H 0 0 0 0 0 0 4.6095 -9.5739 3.6442 H 0 0 0 0 0 0 4.9362 -11.7911 2.5704 H 0 0 0 0 0 0 6.5484 -6.7587 3.0552 H 0 0 0 0 0 0 5.0062 -7.2418 3.7328 H 0 0 0 0 0 0 3.6909 -4.9220 0.5240 H 0 0 0 0 0 0 4.6240 -3.2424 -1.7006 H 0 0 0 0 0 0 5.4793 -1.8397 -1.1360 H 0 0 0 0 0 0 7.9743 -2.1532 -0.3246 H 0 0 0 0 0 0 4.9064 -5.8617 -2.0557 H 0 0 0 0 0 0 5.8428 -8.0404 -2.7793 H 0 0 0 0 0 0 8.2957 -8.4516 -2.6699 H 0 0 0 0 0 0 9.8157 -6.6699 -1.8209 H 0 0 0 0 0 0 1.4410 -0.7277 2.2675 H 0 0 0 0 0 0 -0.5333 0.7283 2.1672 H 0 0 0 0 0 0 2.6174 0.5650 -1.6720 H 0 0 0 0 0 0 -1.6829 2.6586 2.1401 H 0 0 0 0 0 0 -2.7665 1.5590 1.3033 H 0 0 0 0 0 0 -2.7468 4.6074 1.3410 H 0 0 0 0 0 0 -4.0538 3.5410 1.7919 H 0 0 0 0 0 0 -4.5207 4.5685 -0.4177 H 0 0 0 0 0 0 -4.3038 2.8439 -0.6027 H 0 0 0 0 0 0 -2.2956 5.0477 -1.2699 H 0 0 0 0 0 0 -3.0188 3.8844 -2.3577 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 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 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 53 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 54 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 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 38 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 42 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 42 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 42 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC02094170 > 12_S_11_25_14_13 > -2.55295 > 6.41134e-05 > 1 > 12_S_11_25_14_13 $$$$ ZINC02094270 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 0.1841 2.3702 0.9774 C 0 0 0 0 0 0 -0.4166 1.5012 1.9261 O 0 0 0 0 0 0 -1.7610 1.2303 1.8006 C 0 0 0 0 0 0 -2.5921 1.7628 0.7887 C 0 0 0 0 0 0 -3.9583 1.4283 0.7407 C 0 0 0 0 0 0 -4.5329 0.5568 1.6965 C 0 0 0 0 0 0 -5.9578 0.1793 1.6852 C 0 0 0 0 0 0 -6.8877 0.6538 0.7296 C 0 0 0 0 0 0 -8.2363 0.2533 0.7737 C 0 0 0 0 0 0 -8.6798 -0.6412 1.7701 C 0 0 0 0 0 0 -7.7626 -1.1039 2.7320 C 0 0 0 0 0 0 -6.4111 -0.7048 2.6927 C 0 0 0 0 0 0 -5.5709 -1.2041 3.6626 O 0 0 0 0 0 0 -4.2434 -0.9048 3.7484 C 0 0 0 0 0 0 -3.5476 -1.3842 4.6428 O 0 0 0 0 0 0 -3.7003 0.0231 2.7090 C 0 0 0 0 0 0 -2.3294 0.3640 2.7509 C 0 0 0 0 0 0 -9.9937 -1.0321 1.8559 O 0 0 0 0 0 0 -10.5687 -1.7323 0.8534 C 0 0 0 0 0 0 -10.0085 -2.1044 -0.1806 O 0 0 0 0 0 0 -12.0283 -2.0495 1.1914 C 0 0 2 0 0 0 -12.4980 -1.1239 1.5308 H 0 0 0 0 0 0 -12.1610 -3.0889 2.3276 C 0 0 0 0 0 0 -13.5434 -3.5891 2.6287 C 0 0 0 0 0 0 -14.4177 -3.0125 3.4836 C 0 0 0 0 0 0 -15.5889 -3.7433 3.5093 N 0 0 0 0 0 0 -16.3851 -3.4768 4.0705 H 0 0 0 0 0 0 -15.5279 -4.8377 2.6730 C 0 0 0 0 0 0 -14.2252 -4.7654 2.0925 C 0 0 0 0 0 0 -13.8779 -5.7804 1.1698 C 0 0 0 0 0 0 -14.7776 -6.8178 0.8483 C 0 0 0 0 0 0 -16.0543 -6.8615 1.4422 C 0 0 0 0 0 0 -16.4357 -5.8640 2.3582 C 0 0 0 0 0 0 -12.7222 -2.4998 -0.0117 N 0 0 0 0 0 0 -13.9517 -2.0562 -0.4406 C 0 0 0 0 0 0 -14.6442 -1.1974 0.1013 O 0 0 0 0 0 0 -14.2704 -2.7225 -1.5495 O 0 0 0 0 0 0 -15.5351 -2.5192 -2.1613 C 0 0 0 0 0 0 -16.1301 -3.8277 -2.6394 C 0 0 0 0 0 0 -16.3936 -4.0359 -4.0091 C 0 0 0 0 0 0 -16.9541 -5.2538 -4.4430 C 0 0 0 0 0 0 -17.2540 -6.2645 -3.5086 C 0 0 0 0 0 0 -16.9940 -6.0574 -2.1399 C 0 0 0 0 0 0 -16.4340 -4.8401 -1.7061 C 0 0 0 0 0 0 0.1105 1.9683 -0.0340 H 0 0 0 0 0 0 1.2429 2.4809 1.2113 H 0 0 0 0 0 0 -0.2653 3.3637 1.0064 H 0 0 0 0 0 0 -2.2060 2.4315 0.0351 H 0 0 0 0 0 0 -4.5506 1.8590 -0.0505 H 0 0 0 0 0 0 -6.5894 1.3313 -0.0540 H 0 0 0 0 0 0 -8.9301 0.6276 0.0344 H 0 0 0 0 0 0 -8.0969 -1.7765 3.5083 H 0 0 0 0 0 0 -1.6946 -0.0444 3.5251 H 0 0 0 0 0 0 -11.5407 -3.9596 2.1112 H 0 0 0 0 0 0 -11.7567 -2.6629 3.2469 H 0 0 0 0 0 0 -14.2148 -2.1105 4.0437 H 0 0 0 0 0 0 -12.9039 -5.7567 0.7047 H 0 0 0 0 0 0 -14.4861 -7.5801 0.1401 H 0 0 0 0 0 0 -16.7405 -7.6577 1.1935 H 0 0 0 0 0 0 -17.4135 -5.8905 2.8152 H 0 0 0 0 0 0 -12.2475 -3.1459 -0.6234 H 0 0 0 0 0 0 -16.2527 -2.0631 -1.4772 H 0 0 0 0 0 0 -15.4159 -1.8328 -2.9997 H 0 0 0 0 0 0 -16.1645 -3.2646 -4.7300 H 0 0 0 0 0 0 -17.1535 -5.4130 -5.4929 H 0 0 0 0 0 0 -17.6832 -7.1985 -3.8417 H 0 0 0 0 0 0 -17.2223 -6.8307 -1.4211 H 0 0 0 0 0 0 -16.2321 -4.6823 -0.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 16 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 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 52 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 1 0 0 0 17 53 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 23 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 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 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 64 1 0 0 0 41 42 1 0 0 0 41 65 1 0 0 0 42 43 2 0 0 0 42 66 1 0 0 0 43 44 1 0 0 0 43 67 1 0 0 0 44 68 1 0 0 0 M END > ZINC02094270 > 21_S_34_19_23_22 > -6.16845 > 8.34132e-05 > 1 > 21_S_34_19_23_22 $$$$ ZINC02094551 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 11.2431 -1.5541 -2.4929 C 0 0 0 0 0 0 10.6246 -1.6141 -1.2169 O 0 0 0 0 0 0 9.2671 -1.8508 -1.1511 C 0 0 0 0 0 0 8.4420 -2.0050 -2.2928 C 0 0 0 0 0 0 7.0627 -2.2422 -2.1534 C 0 0 0 0 0 0 6.4875 -2.3294 -0.8716 C 0 0 0 0 0 0 7.3021 -2.1785 0.2688 C 0 0 0 0 0 0 8.6933 -1.9393 0.1384 C 0 0 0 0 0 0 9.5440 -1.7799 1.2127 O 0 0 0 0 0 0 9.0230 -1.9319 2.5237 C 0 0 0 0 0 0 4.9992 -2.5737 -0.7188 C 0 0 0 0 0 0 4.2137 -1.2570 -0.6301 C 0 0 0 0 0 0 2.7819 -1.5033 -0.4833 N 0 0 0 0 0 0 1.8678 -0.5259 -0.3725 C 0 0 0 0 0 0 2.2099 0.6561 -0.3891 O 0 0 0 0 0 0 0.4601 -0.9569 -0.2325 C 0 0 0 0 0 0 0.1352 -2.2688 -0.2377 C 0 0 0 0 0 0 -1.2469 -2.6829 -0.1145 C 0 0 0 0 0 0 -2.2289 -1.7753 0.0231 C 0 0 0 0 0 0 -3.5702 -2.1431 0.1178 N 0 0 0 0 0 0 -3.9086 -3.3956 0.0858 C 0 0 0 0 0 0 -5.2861 -3.8493 0.1814 C 0 0 0 0 0 0 -5.6043 -5.1578 0.1463 C 0 0 0 0 0 0 -4.5809 -6.1660 0.0112 C 0 0 0 0 0 0 -3.2984 -5.7796 -0.0808 C 0 0 0 0 0 0 -2.9129 -4.4173 -0.0496 N 0 0 0 0 0 0 -1.5805 -4.1115 -0.1542 C 0 0 0 0 0 0 -0.7000 -4.9666 -0.2759 O 0 0 0 0 0 0 -1.9154 -0.4064 0.0492 N 0 0 0 0 0 0 -0.6113 0.0031 -0.0911 C 0 0 0 0 0 0 0.6560 1.5802 -0.1942 H 0 0 0 0 0 0 -2.9970 0.5975 0.2260 C 0 0 0 0 0 0 -3.4893 1.1453 -1.1235 C 0 0 0 0 0 0 -4.2692 2.4312 -0.9489 C 0 0 0 0 0 0 -5.5281 2.4132 -0.3107 C 0 0 0 0 0 0 -6.2480 3.6104 -0.1345 C 0 0 0 0 0 0 -5.7151 4.8283 -0.5975 C 0 0 0 0 0 0 -4.4631 4.8491 -1.2409 C 0 0 0 0 0 0 -3.7405 3.6534 -1.4178 C 0 0 0 0 0 0 12.3112 -1.3783 -2.3654 H 0 0 0 0 0 0 11.1269 -2.4921 -3.0375 H 0 0 0 0 0 0 10.8441 -0.7342 -3.0914 H 0 0 0 0 0 0 8.8465 -1.9443 -3.2911 H 0 0 0 0 0 0 6.4535 -2.3553 -3.0385 H 0 0 0 0 0 0 6.8415 -2.2467 1.2417 H 0 0 0 0 0 0 9.8303 -1.8096 3.2458 H 0 0 0 0 0 0 8.2685 -1.1755 2.7426 H 0 0 0 0 0 0 8.5971 -2.9251 2.6713 H 0 0 0 0 0 0 4.8328 -3.1787 0.1738 H 0 0 0 0 0 0 4.6515 -3.1691 -1.5645 H 0 0 0 0 0 0 4.3903 -0.6582 -1.5260 H 0 0 0 0 0 0 4.5711 -0.6676 0.2168 H 0 0 0 0 0 0 2.4882 -2.4675 -0.4673 H 0 0 0 0 0 0 0.8785 -3.0471 -0.3404 H 0 0 0 0 0 0 -6.0976 -3.1435 0.2842 H 0 0 0 0 0 0 -6.6401 -5.4601 0.2202 H 0 0 0 0 0 0 -4.8431 -7.2161 -0.0155 H 0 0 0 0 0 0 -2.4997 -6.5035 -0.1829 H 0 0 0 0 0 0 -3.8371 0.1989 0.7952 H 0 0 0 0 0 0 -2.6260 1.4108 0.8484 H 0 0 0 0 0 0 -2.6608 1.3059 -1.8147 H 0 0 0 0 0 0 -4.1436 0.4141 -1.6017 H 0 0 0 0 0 0 -5.9556 1.4862 0.0440 H 0 0 0 0 0 0 -7.2138 3.5971 0.3513 H 0 0 0 0 0 0 -6.2713 5.7462 -0.4664 H 0 0 0 0 0 0 -4.0634 5.7854 -1.6049 H 0 0 0 0 0 0 -2.7879 3.6906 -1.9262 H 0 0 0 0 0 0 -0.3368 1.3309 -0.0929 N 0 3 0 0 0 0 -1.0183 2.0708 0.0029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 26 1 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 58 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 68 2 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02094551 > 82.5159 > 7.21792e-05 > 1 $$$$ ZINC02095393 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.4084 9.9748 3.9674 C 0 0 0 0 0 0 -0.4303 9.2645 2.9112 C 0 0 0 0 0 0 -1.2859 10.0208 2.0772 C 0 0 0 0 0 0 -2.0839 9.3668 1.1206 C 0 0 0 0 0 0 -2.0032 7.9726 0.9646 C 0 0 0 0 0 0 -1.1308 7.2024 1.7683 C 0 0 0 0 0 0 -0.3433 7.8590 2.7464 C 0 0 0 0 0 0 0.5250 7.1603 3.5589 O 0 0 0 0 0 0 0.7096 5.8125 3.5112 C 0 0 0 0 0 0 1.5026 5.2594 4.2724 O 0 0 0 0 0 0 -0.0958 5.0654 2.4992 C 0 0 0 0 0 0 -0.9981 5.7387 1.6427 C 0 0 0 0 0 0 -1.7314 4.9739 0.7036 C 0 0 0 0 0 0 -1.5737 3.5780 0.6179 C 0 0 0 0 0 0 -0.6723 2.9066 1.4748 C 0 0 0 0 0 0 0.0576 3.6635 2.4079 C 0 0 0 0 0 0 -0.4530 1.5470 1.4629 O 0 0 0 0 0 0 -1.1742 0.7595 0.5271 C 0 0 0 0 0 0 -1.3899 11.3793 2.2365 O 0 0 0 0 0 0 -0.6893 12.2003 1.4241 C 0 0 0 0 0 0 -0.0327 11.8494 0.4392 O 0 0 0 0 0 0 -0.7779 13.6535 1.9189 C 0 0 1 0 0 0 -1.8195 13.9052 2.1249 H 0 0 0 0 0 0 0.0476 13.7077 3.1663 C 0 0 0 0 0 0 1.4652 13.6746 3.1493 C 0 0 0 0 0 0 2.2155 13.7093 4.3403 C 0 0 0 0 0 0 1.5606 13.7843 5.5817 C 0 0 0 0 0 0 0.1563 13.8265 5.6242 C 0 0 0 0 0 0 -0.5858 13.7899 4.4281 C 0 0 0 0 0 0 -0.2247 14.5660 0.9299 N 0 0 0 0 0 0 -0.9110 15.6183 0.3788 C 0 0 0 0 0 0 -2.0502 15.9765 0.6698 O 0 0 0 0 0 0 -0.1357 16.1910 -0.5395 O 0 0 0 0 0 0 -0.6302 17.3110 -1.2552 C 0 0 0 0 0 0 0.3896 17.8503 -2.2396 C 0 0 0 0 0 0 1.7189 18.0843 -1.8283 C 0 0 0 0 0 0 2.6620 18.5998 -2.7390 C 0 0 0 0 0 0 2.2777 18.8877 -4.0630 C 0 0 0 0 0 0 0.9501 18.6618 -4.4755 C 0 0 0 0 0 0 0.0069 18.1462 -3.5646 C 0 0 0 0 0 0 1.3086 10.3886 3.5127 H 0 0 0 0 0 0 -0.1467 10.7947 4.4232 H 0 0 0 0 0 0 0.7094 9.3105 4.7768 H 0 0 0 0 0 0 -2.7534 9.9394 0.4950 H 0 0 0 0 0 0 -2.6243 7.5154 0.2118 H 0 0 0 0 0 0 -2.4306 5.4381 0.0273 H 0 0 0 0 0 0 -2.1577 3.0449 -0.1163 H 0 0 0 0 0 0 0.7480 3.1516 3.0640 H 0 0 0 0 0 0 -0.8894 -0.2862 0.6424 H 0 0 0 0 0 0 -0.9467 1.0517 -0.4989 H 0 0 0 0 0 0 -2.2500 0.8282 0.6936 H 0 0 0 0 0 0 1.9910 13.6085 2.2077 H 0 0 0 0 0 0 3.2949 13.6779 4.3001 H 0 0 0 0 0 0 2.1333 13.8125 6.4976 H 0 0 0 0 0 0 -0.3537 13.8882 6.5748 H 0 0 0 0 0 0 -1.6647 13.8228 4.4824 H 0 0 0 0 0 0 0.6649 14.3435 0.5135 H 0 0 0 0 0 0 -1.5398 17.0299 -1.7882 H 0 0 0 0 0 0 -0.8961 18.1064 -0.5573 H 0 0 0 0 0 0 2.0161 17.8655 -0.8126 H 0 0 0 0 0 0 3.6799 18.7746 -2.4215 H 0 0 0 0 0 0 3.0011 19.2830 -4.7618 H 0 0 0 0 0 0 0.6551 18.8846 -5.4908 H 0 0 0 0 0 0 -1.0104 17.9769 -3.8872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 2 0 0 0 5 45 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 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 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 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 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 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 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC02095393 > 22_R_30_20_24_23 > -4.30052 > 6.14982e-05 > 1 > 22_R_30_20_24_23 $$$$ ZINC02095626 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 1.1529 10.4548 2.5531 C 0 0 0 0 0 0 -0.0621 9.5759 2.2802 C 0 0 0 0 0 0 -1.3471 10.1608 2.1882 C 0 0 0 0 0 0 -2.4698 9.3430 1.9655 C 0 0 0 0 0 0 -2.3146 7.9570 1.7928 C 0 0 0 0 0 0 -1.0347 7.3584 1.8492 C 0 0 0 0 0 0 0.0936 8.1790 2.0961 C 0 0 0 0 0 0 1.3666 7.6521 2.1626 O 0 0 0 0 0 0 1.6637 6.3330 2.0054 C 0 0 0 0 0 0 2.8263 5.9368 2.0808 O 0 0 0 0 0 0 0.5127 5.4176 1.7438 C 0 0 0 0 0 0 -0.8104 5.9121 1.6658 C 0 0 0 0 0 0 -1.8578 4.9933 1.4140 C 0 0 0 0 0 0 -1.5986 3.6203 1.2451 C 0 0 0 0 0 0 -0.2762 3.1277 1.3240 C 0 0 0 0 0 0 0.7659 4.0377 1.5735 C 0 0 0 0 0 0 0.0717 1.8038 1.1724 O 0 0 0 0 0 0 -0.9611 0.8642 0.9143 C 0 0 0 0 0 0 -1.5254 11.5082 2.3765 O 0 0 0 0 0 0 -1.4698 12.3361 1.3146 C 0 0 0 0 0 0 -1.3790 11.9921 0.1341 O 0 0 0 0 0 0 -1.5495 13.7992 1.7766 C 0 0 2 0 0 0 -1.2717 13.8634 2.8297 H 0 0 0 0 0 0 -2.9901 14.3104 1.5813 C 0 0 0 0 0 0 -3.2125 15.7409 2.0413 C 0 0 0 0 0 0 -3.1865 16.0523 3.4171 C 0 0 0 0 0 0 -3.3834 17.3792 3.8459 C 0 0 0 0 0 0 -3.6083 18.3993 2.9016 C 0 0 0 0 0 0 -3.6368 18.0919 1.5277 C 0 0 0 0 0 0 -3.4396 16.7654 1.0975 C 0 0 0 0 0 0 -0.6278 14.6282 1.0053 N 0 0 0 0 0 0 0.7432 14.5479 1.0894 C 0 0 0 0 0 0 1.3823 13.7992 1.8264 O 0 0 0 0 0 0 1.2688 15.4249 0.2385 O 0 0 0 0 0 0 2.6795 15.5210 0.1348 C 0 0 0 0 0 0 3.1028 16.5972 -0.8460 C 0 0 0 0 0 0 4.0831 16.3202 -1.8216 C 0 0 0 0 0 0 4.4877 17.3245 -2.7233 C 0 0 0 0 0 0 3.9169 18.6100 -2.6492 C 0 0 0 0 0 0 2.9423 18.8920 -1.6723 C 0 0 0 0 0 0 2.5377 17.8879 -0.7708 C 0 0 0 0 0 0 1.5533 10.8384 1.6144 H 0 0 0 0 0 0 0.8967 11.3073 3.1823 H 0 0 0 0 0 0 1.9455 9.9111 3.0665 H 0 0 0 0 0 0 -3.4550 9.7831 1.9156 H 0 0 0 0 0 0 -3.2012 7.3713 1.6130 H 0 0 0 0 0 0 -2.8830 5.3184 1.3437 H 0 0 0 0 0 0 -2.4345 2.9651 1.0552 H 0 0 0 0 0 0 1.7783 3.6628 1.6337 H 0 0 0 0 0 0 -0.5261 -0.1306 0.8184 H 0 0 0 0 0 0 -1.4798 1.0883 -0.0188 H 0 0 0 0 0 0 -1.6829 0.8308 1.7314 H 0 0 0 0 0 0 -3.2841 14.2164 0.5341 H 0 0 0 0 0 0 -3.6815 13.6751 2.1377 H 0 0 0 0 0 0 -3.0120 15.2764 4.1486 H 0 0 0 0 0 0 -3.3611 17.6147 4.9002 H 0 0 0 0 0 0 -3.7596 19.4171 3.2312 H 0 0 0 0 0 0 -3.8108 18.8744 0.8033 H 0 0 0 0 0 0 -3.4644 16.5413 0.0407 H 0 0 0 0 0 0 -0.9932 15.2940 0.3447 H 0 0 0 0 0 0 3.1069 15.7520 1.1117 H 0 0 0 0 0 0 3.0874 14.5586 -0.1783 H 0 0 0 0 0 0 4.5261 15.3366 -1.8830 H 0 0 0 0 0 0 5.2367 17.1086 -3.4717 H 0 0 0 0 0 0 4.2275 19.3799 -3.3409 H 0 0 0 0 0 0 2.5052 19.8784 -1.6138 H 0 0 0 0 0 0 1.7905 18.1070 -0.0215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 5 6 2 0 0 0 5 46 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 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 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 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 22 24 1 0 0 0 22 31 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 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC02095626 > 22_S_31_20_24_23 > -5.22532 > 9.10853e-05 > 1 > 22_S_31_20_24_23 $$$$ ZINC02095783 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 12.5952 -3.5535 1.8116 C 0 0 0 0 0 0 11.5752 -2.4354 1.7636 C 0 0 0 0 0 0 11.8399 -1.2751 1.0049 C 0 0 0 0 0 0 10.8873 -0.2389 0.9439 C 0 0 0 0 0 0 9.6747 -0.3655 1.6460 C 0 0 0 0 0 0 9.4039 -1.5184 2.4087 C 0 0 0 0 0 0 10.3562 -2.5559 2.4653 C 0 0 0 0 0 0 8.4679 0.9552 1.5524 S 0 0 0 0 0 0 9.1655 2.2460 1.6152 O 0 0 0 0 0 0 7.3537 0.6470 2.4611 O 0 0 0 0 0 0 7.8668 0.8056 -0.0379 N 0 0 1 0 0 0 6.9245 -0.2879 -0.2898 C 0 0 2 0 0 0 7.0717 -1.0655 0.4613 H 0 0 0 0 0 0 7.1709 -0.9084 -1.6792 C 0 0 0 0 0 0 8.5286 -1.5801 -1.8014 C 0 0 0 0 0 0 9.5975 -0.9144 -2.4380 C 0 0 0 0 0 0 10.8516 -1.5436 -2.5591 C 0 0 0 0 0 0 11.0427 -2.8397 -2.0428 C 0 0 0 0 0 0 9.9800 -3.5049 -1.4017 C 0 0 0 0 0 0 8.7251 -2.8773 -1.2816 C 0 0 0 0 0 0 5.4814 0.1990 -0.1549 C 0 0 0 0 0 0 5.2110 1.3987 -0.2495 O 0 0 0 0 0 0 4.6045 -0.8080 0.0379 O 0 0 0 0 0 0 3.2690 -0.5354 0.2010 C 0 0 0 0 0 0 2.4857 -0.0338 -0.8603 C 0 0 0 0 0 0 1.1118 0.2101 -0.6735 C 0 0 0 0 0 0 0.4982 -0.0567 0.5733 C 0 0 0 0 0 0 -0.9337 0.1760 0.8395 C 0 0 0 0 0 0 -1.4537 -0.1232 2.0578 C 0 0 0 0 0 0 -0.5891 -0.6844 3.1466 C 0 0 0 0 0 0 -1.0185 -0.9861 4.2593 O 0 0 0 0 0 0 0.7300 -0.8632 2.8519 O 0 0 0 0 0 0 1.2797 -0.5756 1.6268 C 0 0 0 0 0 0 2.6552 -0.8161 1.4370 C 0 0 0 0 0 0 -2.9239 0.0930 2.4331 C 0 0 0 0 0 0 -3.8710 -0.9564 1.8696 C 0 0 0 0 0 0 -4.9425 -0.5761 1.0330 C 0 0 0 0 0 0 -5.8174 -1.5501 0.5138 C 0 0 0 0 0 0 -5.6300 -2.9086 0.8332 C 0 0 0 0 0 0 -4.5692 -3.2920 1.6759 C 0 0 0 0 0 0 -3.6937 -2.3186 2.1946 C 0 0 0 0 0 0 -1.7569 0.7549 -0.3091 C 0 0 0 0 0 0 13.6087 -3.1514 1.8252 H 0 0 0 0 0 0 12.4656 -4.1674 2.7034 H 0 0 0 0 0 0 12.4909 -4.1934 0.9351 H 0 0 0 0 0 0 12.7664 -1.1790 0.4575 H 0 0 0 0 0 0 11.0708 0.6505 0.3591 H 0 0 0 0 0 0 8.4701 -1.6003 2.9451 H 0 0 0 0 0 0 10.1459 -3.4413 3.0479 H 0 0 0 0 0 0 7.3996 1.6842 -0.2683 H 0 0 0 0 0 0 6.4062 -1.6552 -1.8999 H 0 0 0 0 0 0 7.0732 -0.1462 -2.4539 H 0 0 0 0 0 0 9.4614 0.0833 -2.8301 H 0 0 0 0 0 0 11.6680 -1.0298 -3.0454 H 0 0 0 0 0 0 12.0058 -3.3206 -2.1322 H 0 0 0 0 0 0 10.1289 -4.4960 -0.9986 H 0 0 0 0 0 0 7.9169 -3.3971 -0.7879 H 0 0 0 0 0 0 2.9398 0.1753 -1.8182 H 0 0 0 0 0 0 0.5446 0.6037 -1.5031 H 0 0 0 0 0 0 3.2440 -1.2138 2.2509 H 0 0 0 0 0 0 -3.0633 0.1227 3.5144 H 0 0 0 0 0 0 -3.2278 1.0859 2.1032 H 0 0 0 0 0 0 -5.1004 0.4632 0.7841 H 0 0 0 0 0 0 -6.6349 -1.2546 -0.1276 H 0 0 0 0 0 0 -6.3027 -3.6554 0.4371 H 0 0 0 0 0 0 -4.4285 -4.3328 1.9288 H 0 0 0 0 0 0 -2.8892 -2.6231 2.8491 H 0 0 0 0 0 0 -1.7312 0.0813 -1.1662 H 0 0 0 0 0 0 -2.8043 0.9092 -0.0643 H 0 0 0 0 0 0 -1.3545 1.7212 -0.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 49 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 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 51 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 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 34 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 33 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC02095783 > 12_R_11_21_14_13 > 1.41674 > 7.08454e-05 > 1 > 11_R_8_12_50 > 12_R_11_21_14_13 $$$$ ZINC02096434 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -5.7022 8.8327 -11.6334 C 0 0 0 0 0 0 -6.4494 7.9582 -12.6488 C 0 0 0 0 0 0 -5.6638 6.7886 -13.0478 N 0 0 0 0 0 0 -4.8958 7.0163 -14.2737 C 0 0 0 0 0 0 -5.6577 6.5549 -15.5228 C 0 0 0 0 0 0 -5.6548 5.6114 -12.3584 C 0 0 0 0 0 0 -5.0036 4.4624 -12.8716 C 0 0 0 0 0 0 -4.9844 3.2509 -12.1539 C 0 0 0 0 0 0 -5.6100 3.1526 -10.8977 C 0 0 0 0 0 0 -6.2752 4.2837 -10.3822 C 0 0 0 0 0 0 -6.2963 5.4933 -11.1011 C 0 0 0 0 0 0 -5.5368 1.8847 -10.1526 C 0 0 0 0 0 0 -5.2334 1.7296 -8.8430 C 0 0 0 0 0 0 -5.2238 0.3605 -8.3046 C 0 0 0 0 0 0 -4.9802 -0.6323 -8.9886 O 0 0 0 0 0 0 -5.4974 0.2580 -6.9956 N 0 0 0 0 0 0 -5.1252 -0.7998 -6.2267 N 0 0 0 0 0 0 -5.6609 -1.0039 -5.0694 C 0 0 0 0 0 0 -6.8283 -0.3983 -4.4203 C 0 0 0 0 0 0 -7.8060 0.5092 -4.8758 C 0 0 0 0 0 0 -8.8313 0.8972 -3.9846 C 0 0 0 0 0 0 -8.8862 0.3678 -2.6735 C 0 0 0 0 0 0 -7.9250 -0.5701 -2.2381 C 0 0 0 0 0 0 -6.9088 -0.9399 -3.1402 C 0 0 0 0 0 0 -5.8788 -1.8831 -2.9606 N 0 0 0 0 0 0 -5.1311 -1.9764 -4.0790 C 0 0 0 0 0 0 -4.1616 -2.7189 -4.2503 O 0 0 0 0 0 0 -5.6888 -2.6689 -1.7427 C 0 0 0 0 0 0 -6.6357 -3.8529 -1.6971 C 0 0 0 0 0 0 -6.2454 -5.1291 -1.5599 C 0 0 0 0 0 0 -4.8278 2.8465 -8.0893 N 0 0 0 0 0 0 -5.3677 3.3193 -6.9578 C 0 0 0 0 0 0 -6.3420 2.8094 -6.4097 O 0 0 0 0 0 0 -4.6887 4.5302 -6.3905 C 0 0 0 0 0 0 -4.4327 5.6397 -7.2314 C 0 0 0 0 0 0 -3.8146 6.7977 -6.7222 C 0 0 0 0 0 0 -3.4485 6.8586 -5.3655 C 0 0 0 0 0 0 -3.7001 5.7612 -4.5208 C 0 0 0 0 0 0 -4.3176 4.5974 -5.0215 C 0 0 0 0 0 0 -4.5568 3.2722 -3.9322 Cl 0 0 0 0 0 0 -4.7660 9.2047 -12.0500 H 0 0 0 0 0 0 -6.3045 9.6964 -11.3515 H 0 0 0 0 0 0 -5.4643 8.2832 -10.7231 H 0 0 0 0 0 0 -6.6916 8.5580 -13.5278 H 0 0 0 0 0 0 -7.4162 7.6480 -12.2514 H 0 0 0 0 0 0 -4.6599 8.0774 -14.3700 H 0 0 0 0 0 0 -3.9260 6.5217 -14.2118 H 0 0 0 0 0 0 -6.5980 7.0955 -15.6321 H 0 0 0 0 0 0 -5.0682 6.7321 -16.4223 H 0 0 0 0 0 0 -5.8911 5.4911 -15.4842 H 0 0 0 0 0 0 -4.5076 4.4798 -13.8288 H 0 0 0 0 0 0 -4.4734 2.3956 -12.5723 H 0 0 0 0 0 0 -6.7895 4.2285 -9.4342 H 0 0 0 0 0 0 -6.8164 6.3268 -10.6569 H 0 0 0 0 0 0 -5.7820 1.0057 -10.7365 H 0 0 0 0 0 0 -5.8581 1.0741 -6.5066 H 0 0 0 0 0 0 -7.7977 0.8953 -5.8824 H 0 0 0 0 0 0 -9.5842 1.6004 -4.3115 H 0 0 0 0 0 0 -9.6791 0.6726 -2.0051 H 0 0 0 0 0 0 -7.9796 -0.9932 -1.2455 H 0 0 0 0 0 0 -4.6552 -3.0145 -1.6750 H 0 0 0 0 0 0 -5.8567 -2.0393 -0.8689 H 0 0 0 0 0 0 -7.6901 -3.6296 -1.7789 H 0 0 0 0 0 0 -6.9661 -5.9333 -1.5316 H 0 0 0 0 0 0 -5.1998 -5.3905 -1.4775 H 0 0 0 0 0 0 -4.0866 3.3947 -8.4970 H 0 0 0 0 0 0 -4.7222 5.6182 -8.2728 H 0 0 0 0 0 0 -3.6259 7.6418 -7.3712 H 0 0 0 0 0 0 -2.9745 7.7461 -4.9710 H 0 0 0 0 0 0 -3.4135 5.8076 -3.4800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 48 1 0 0 0 5 49 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 51 1 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 53 1 0 0 0 11 54 1 0 0 0 12 13 2 0 0 0 12 55 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 17 1 0 0 0 16 56 1 0 0 0 17 18 2 0 0 0 18 26 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 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 M END > ZINC02096434 > 55.8285 > 5.8308e-05 > 1 $$$$ ZINC02096897 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6582 -3.6624 0.2446 C 0 0 0 0 0 0 -0.3490 -2.1944 0.0351 C 0 0 0 0 0 0 -1.2950 -1.3519 -0.5821 C 0 0 0 0 0 0 -1.0056 0.0119 -0.7799 C 0 0 0 0 0 0 0.2307 0.5469 -0.3650 C 0 0 0 0 0 0 1.1785 -0.3002 0.2514 C 0 0 0 0 0 0 0.8892 -1.6642 0.4494 C 0 0 0 0 0 0 0.4694 1.8549 -0.5672 N 0 0 0 0 0 0 1.7049 2.5841 -0.3292 C 0 0 0 0 0 0 1.4938 4.0621 -0.4044 C 0 0 0 0 0 0 1.3734 4.7462 -1.5467 N 0 0 0 0 0 0 1.1426 6.0674 -1.1770 N 0 0 0 0 0 0 1.1240 6.0789 0.1595 C 0 0 0 0 0 0 1.3403 4.8562 0.6664 N 0 0 0 0 0 0 1.3571 4.4778 2.0272 C 0 0 0 0 0 0 0.3819 3.5863 2.5247 C 0 0 0 0 0 0 0.4012 3.2034 3.8795 C 0 0 0 0 0 0 1.3931 3.7103 4.7413 C 0 0 0 0 0 0 2.3681 4.5990 4.2477 C 0 0 0 0 0 0 2.3524 4.9814 2.8922 C 0 0 0 0 0 0 0.8233 7.5152 1.1276 S 0 0 0 0 0 0 -0.9385 7.7352 0.6951 C 0 0 1 0 0 0 -1.0548 7.4888 -0.3611 H 0 0 0 0 0 0 -1.8180 6.7692 1.5116 C 0 0 0 0 0 0 -1.4163 9.1917 0.8157 C 0 0 0 0 0 0 -2.6147 9.4417 0.9445 O 0 0 0 0 0 0 -0.4732 10.1444 0.7580 N 0 0 0 0 0 0 -0.7184 11.4746 0.8322 N 0 0 0 0 0 0 0.2941 12.2633 0.7713 C 0 0 0 0 0 0 0.1510 13.7263 0.8425 C 0 0 0 0 0 0 -1.1152 14.3422 0.9854 C 0 0 0 0 0 0 -1.2225 15.7459 1.0513 C 0 0 0 0 0 0 -0.0675 16.5453 0.9750 C 0 0 0 0 0 0 1.1954 15.9417 0.8326 C 0 0 0 0 0 0 1.3048 14.5379 0.7666 C 0 0 0 0 0 0 -0.1699 17.8929 1.0384 F 0 0 0 0 0 0 -0.3354 -4.2418 -0.6207 H 0 0 0 0 0 0 -0.1454 -4.0470 1.1267 H 0 0 0 0 0 0 -1.7282 -3.8194 0.3836 H 0 0 0 0 0 0 -2.2465 -1.7463 -0.9079 H 0 0 0 0 0 0 -1.7453 0.6404 -1.2538 H 0 0 0 0 0 0 2.1354 0.0755 0.5789 H 0 0 0 0 0 0 1.6244 -2.3005 0.9200 H 0 0 0 0 0 0 -0.1932 2.3651 -1.1369 H 0 0 0 0 0 0 2.1268 2.3242 0.6417 H 0 0 0 0 0 0 2.4403 2.2997 -1.0830 H 0 0 0 0 0 0 -0.3806 3.1889 1.8690 H 0 0 0 0 0 0 -0.3459 2.5197 4.2566 H 0 0 0 0 0 0 1.4057 3.4173 5.7817 H 0 0 0 0 0 0 3.1281 4.9885 4.9097 H 0 0 0 0 0 0 3.1029 5.6648 2.5213 H 0 0 0 0 0 0 -1.7298 6.9655 2.5806 H 0 0 0 0 0 0 -2.8712 6.8666 1.2442 H 0 0 0 0 0 0 -1.5381 5.7311 1.3368 H 0 0 0 0 0 0 0.4915 9.8580 0.6716 H 0 0 0 0 0 0 1.3009 11.8559 0.6633 H 0 0 0 0 0 0 -2.0126 13.7419 1.0454 H 0 0 0 0 0 0 -2.1907 16.2117 1.1603 H 0 0 0 0 0 0 2.0784 16.5607 0.7742 H 0 0 0 0 0 0 2.2822 14.0908 0.6569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02096897 > 22_S_21_25_24_23 > 15.5561 > 5.56552e-05 > 1 > 22_S_21_25_24_23 $$$$ ZINC02097291 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -6.3959 7.8577 -1.3310 C 0 0 0 0 0 0 -7.6159 7.5124 -0.4556 C 0 0 1 0 0 0 -7.2902 7.4873 0.5851 H 0 0 0 0 0 0 -8.6893 8.6123 -0.5067 C 0 0 0 0 0 0 -8.3583 9.7934 -0.6051 O 0 0 0 0 0 0 -9.9678 8.2137 -0.4250 N 0 0 0 0 0 0 -11.0392 9.0447 -0.4398 N 0 0 0 0 0 0 -12.2008 8.5017 -0.3607 C 0 0 0 0 0 0 -13.4243 9.2653 -0.3662 C 0 0 0 0 0 0 -14.7291 8.8601 -0.2879 C 0 0 0 0 0 0 -15.5225 10.0409 -0.3385 C 0 0 0 0 0 0 -14.6430 11.0810 -0.4441 C 0 0 0 0 0 0 -13.3610 10.6252 -0.4624 O 0 0 0 0 0 0 -8.2571 5.8535 -0.8773 S 0 0 0 0 0 0 -7.0578 4.9106 -0.0038 C 0 0 0 0 0 0 -6.9650 4.8655 1.3289 N 0 0 0 0 0 0 -5.8736 4.0501 1.6111 N 0 0 0 0 0 0 -5.3991 3.6516 0.4267 C 0 0 0 0 0 0 -6.1064 4.1688 -0.5895 N 0 0 0 0 0 0 -5.8699 4.0058 -1.9725 C 0 0 0 0 0 0 -4.6722 4.4849 -2.5461 C 0 0 0 0 0 0 -4.4328 4.3174 -3.9235 C 0 0 0 0 0 0 -5.3890 3.6725 -4.7318 C 0 0 0 0 0 0 -6.5846 3.1926 -4.1622 C 0 0 0 0 0 0 -6.8250 3.3567 -2.7842 C 0 0 0 0 0 0 -4.1883 2.7930 0.2523 C 0 0 0 0 0 0 -2.9663 3.5711 0.3756 N 0 0 0 0 0 0 -1.7045 3.2182 0.0533 C 0 0 0 0 0 0 -1.4424 1.9553 -0.5254 C 0 0 0 0 0 0 -0.1304 1.5794 -0.8650 C 0 0 0 0 0 0 0.9384 2.4615 -0.6315 C 0 0 0 0 0 0 0.6975 3.7252 -0.0576 C 0 0 0 0 0 0 -0.6251 4.1138 0.2887 C 0 0 0 0 0 0 -0.8285 5.3955 0.8594 C 0 0 0 0 0 0 0.2568 6.2649 1.0823 C 0 0 0 0 0 0 1.5612 5.8678 0.7379 C 0 0 0 0 0 0 1.7807 4.6002 0.1686 C 0 0 0 0 0 0 -6.6638 7.8795 -2.3878 H 0 0 0 0 0 0 -5.9854 8.8356 -1.0749 H 0 0 0 0 0 0 -5.5944 7.1314 -1.2026 H 0 0 0 0 0 0 -10.1547 7.2230 -0.3654 H 0 0 0 0 0 0 -12.3101 7.4189 -0.2844 H 0 0 0 0 0 0 -15.0713 7.8390 -0.2040 H 0 0 0 0 0 0 -16.5993 10.1213 -0.3021 H 0 0 0 0 0 0 -14.7492 12.1544 -0.5135 H 0 0 0 0 0 0 -3.9307 4.9779 -1.9326 H 0 0 0 0 0 0 -3.5144 4.6844 -4.3590 H 0 0 0 0 0 0 -5.2052 3.5465 -5.7895 H 0 0 0 0 0 0 -7.3184 2.6993 -4.7833 H 0 0 0 0 0 0 -7.7454 2.9874 -2.3547 H 0 0 0 0 0 0 -4.2330 2.2924 -0.7151 H 0 0 0 0 0 0 -4.1995 2.0154 1.0173 H 0 0 0 0 0 0 -3.0724 4.3972 0.9480 H 0 0 0 0 0 0 -2.2382 1.2519 -0.7148 H 0 0 0 0 0 0 0.0558 0.6105 -1.3045 H 0 0 0 0 0 0 1.9430 2.1635 -0.8952 H 0 0 0 0 0 0 -1.8152 5.7344 1.1336 H 0 0 0 0 0 0 0.0870 7.2387 1.5188 H 0 0 0 0 0 0 2.3934 6.5353 0.9097 H 0 0 0 0 0 0 2.7858 4.3036 -0.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 2 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 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 18 26 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 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC02097291 > 2_S_14_4_1_3 > 29.656 > 0.000102398 > 1 > 2_S_14_4_1_3 $$$$ ZINC02097408 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -10.7284 -4.8823 1.9801 C 0 0 0 0 0 0 -9.5573 -4.0188 1.5082 C 0 0 0 0 0 0 -8.8681 -3.5367 2.6526 O 0 0 0 0 0 0 -7.7664 -2.7322 2.4610 C 0 0 0 0 0 0 -7.1036 -2.2751 3.6166 C 0 0 0 0 0 0 -5.9678 -1.4479 3.5195 C 0 0 0 0 0 0 -5.4722 -1.0608 2.2569 C 0 0 0 0 0 0 -6.1336 -1.5166 1.0940 C 0 0 0 0 0 0 -7.2696 -2.3442 1.1924 C 0 0 0 0 0 0 -4.2842 -0.1957 2.1825 C 0 0 0 0 0 0 -3.7872 0.1888 1.0614 N 0 0 0 0 0 0 -2.6923 0.9848 1.1103 N 0 0 0 0 0 0 -2.0613 1.4801 0.0349 C 0 0 0 0 0 0 -2.4243 1.2533 -1.1193 O 0 0 0 0 0 0 -0.8229 2.3532 0.2974 C 0 0 1 0 0 0 0.0255 1.6767 0.1875 H 0 0 0 0 0 0 -0.6790 3.4764 -0.7475 C 0 0 0 0 0 0 -0.7686 3.0431 1.9890 S 0 0 0 0 0 0 0.9729 3.2585 2.0986 C 0 0 0 0 0 0 1.8512 2.2520 2.1472 N 0 0 0 0 0 0 3.1104 2.8423 2.1887 N 0 0 0 0 0 0 2.8964 4.1618 2.1773 C 0 0 0 0 0 0 1.5873 4.4504 2.1184 N 0 0 0 0 0 0 0.9909 5.7288 2.0456 C 0 0 0 0 0 0 1.2440 6.5640 0.9359 C 0 0 0 0 0 0 0.6553 7.8411 0.8649 C 0 0 0 0 0 0 -0.1884 8.2870 1.9007 C 0 0 0 0 0 0 -0.4419 7.4564 3.0097 C 0 0 0 0 0 0 0.1480 6.1796 3.0841 C 0 0 0 0 0 0 3.9828 5.1887 2.1675 C 0 0 0 0 0 0 4.5692 5.3335 0.8446 N 0 0 0 0 0 0 5.4034 6.2959 0.4122 C 0 0 0 0 0 0 5.7334 7.4141 1.2100 C 0 0 0 0 0 0 6.6078 8.4032 0.7196 C 0 0 0 0 0 0 7.1617 8.2841 -0.5708 C 0 0 0 0 0 0 6.8325 7.1705 -1.3691 C 0 0 0 0 0 0 5.9581 6.1817 -0.8785 C 0 0 0 0 0 0 8.1004 9.3492 -1.0987 C 0 0 0 0 0 0 -10.3756 -5.7270 2.5720 H 0 0 0 0 0 0 -11.4149 -4.3034 2.5982 H 0 0 0 0 0 0 -11.2896 -5.2764 1.1330 H 0 0 0 0 0 0 -9.9328 -3.1865 0.9107 H 0 0 0 0 0 0 -8.8898 -4.6155 0.8845 H 0 0 0 0 0 0 -7.4741 -2.5654 4.5889 H 0 0 0 0 0 0 -5.4815 -1.1142 4.4246 H 0 0 0 0 0 0 -5.7725 -1.2335 0.1149 H 0 0 0 0 0 0 -7.7400 -2.6666 0.2765 H 0 0 0 0 0 0 -3.8258 0.1180 3.1219 H 0 0 0 0 0 0 -2.3442 1.2323 2.0257 H 0 0 0 0 0 0 -0.6818 3.0784 -1.7633 H 0 0 0 0 0 0 0.2553 4.0218 -0.6205 H 0 0 0 0 0 0 -1.4987 4.1915 -0.6714 H 0 0 0 0 0 0 1.8940 6.2312 0.1384 H 0 0 0 0 0 0 0.8522 8.4785 0.0147 H 0 0 0 0 0 0 -0.6416 9.2668 1.8442 H 0 0 0 0 0 0 -1.0904 7.7985 3.8035 H 0 0 0 0 0 0 -0.0525 5.5474 3.9374 H 0 0 0 0 0 0 3.5888 6.1410 2.5224 H 0 0 0 0 0 0 4.7573 4.8814 2.8716 H 0 0 0 0 0 0 4.4901 4.4987 0.2782 H 0 0 0 0 0 0 5.3272 7.5328 2.2025 H 0 0 0 0 0 0 6.8504 9.2532 1.3405 H 0 0 0 0 0 0 7.2480 7.0683 -2.3610 H 0 0 0 0 0 0 5.7188 5.3364 -1.5069 H 0 0 0 0 0 0 7.5364 10.1234 -1.6193 H 0 0 0 0 0 0 8.6564 9.8167 -0.2855 H 0 0 0 0 0 0 8.8219 8.9219 -1.7957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 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 17 1 0 0 0 15 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 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 2 0 0 0 22 23 1 0 0 0 22 30 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 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 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02097408 > 15_R_18_13_17_16 > 16.2963 > 8.60936e-05 > 1 > 15_R_18_13_17_16 $$$$ ZINC02097437 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 9.7625 16.5682 -8.5573 C 0 0 0 0 0 0 9.2931 15.6377 -7.4581 C 0 0 0 0 0 0 9.5684 14.2577 -7.5319 C 0 0 0 0 0 0 9.1303 13.3930 -6.5104 C 0 0 0 0 0 0 8.4125 13.8973 -5.4071 C 0 0 0 0 0 0 8.1359 15.2809 -5.3364 C 0 0 0 0 0 0 8.5739 16.1458 -6.3578 C 0 0 0 0 0 0 8.0075 13.0405 -4.4528 N 0 0 0 0 0 0 7.3694 13.3549 -3.1845 C 0 0 0 0 0 0 6.8339 12.1283 -2.5180 C 0 0 0 0 0 0 7.5852 11.2510 -1.8460 N 0 0 0 0 0 0 6.7158 10.2503 -1.4255 N 0 0 0 0 0 0 5.5057 10.5906 -1.8830 C 0 0 0 0 0 0 5.5487 11.7452 -2.5653 N 0 0 0 0 0 0 4.4786 12.4106 -3.2038 C 0 0 0 0 0 0 4.4893 12.5859 -4.6045 C 0 0 0 0 0 0 3.4294 13.2618 -5.2392 C 0 0 0 0 0 0 2.3556 13.7624 -4.4776 C 0 0 0 0 0 0 2.3424 13.5896 -3.0797 C 0 0 0 0 0 0 3.4031 12.9170 -2.4422 C 0 0 0 0 0 0 4.0391 9.6399 -1.6535 S 0 0 0 0 0 0 4.2535 9.1881 0.1077 C 0 0 1 0 0 0 5.2775 8.8402 0.2461 H 0 0 0 0 0 0 4.0307 10.4153 1.0131 C 0 0 0 0 0 0 3.3754 8.0020 0.5415 C 0 0 0 0 0 0 3.1811 7.7819 1.7371 O 0 0 0 0 0 0 2.8570 7.2404 -0.4339 N 0 0 0 0 0 0 2.0713 6.1571 -0.2264 N 0 0 0 0 0 0 1.6322 5.5359 -1.2614 C 0 0 0 0 0 0 0.7630 4.3359 -1.2136 C 0 0 0 0 0 0 0.3859 3.8014 -2.4682 C 0 0 0 0 0 0 -0.4370 2.6642 -2.5621 C 0 0 0 0 0 0 -0.8996 2.0383 -1.3936 C 0 0 0 0 0 0 -0.5372 2.5524 -0.1367 C 0 0 0 0 0 0 0.2887 3.6939 -0.0280 C 0 0 0 0 0 0 0.6271 4.1756 1.3768 C 0 0 0 0 0 0 9.0019 16.6464 -9.3345 H 0 0 0 0 0 0 9.9581 17.5669 -8.1657 H 0 0 0 0 0 0 10.6827 16.2006 -9.0125 H 0 0 0 0 0 0 10.1166 13.8548 -8.3710 H 0 0 0 0 0 0 9.3520 12.3386 -6.5862 H 0 0 0 0 0 0 7.5894 15.7003 -4.5060 H 0 0 0 0 0 0 8.3545 17.2014 -6.2907 H 0 0 0 0 0 0 8.3577 12.0922 -4.5000 H 0 0 0 0 0 0 6.5642 14.0759 -3.3254 H 0 0 0 0 0 0 8.1002 13.8190 -2.5208 H 0 0 0 0 0 0 5.3128 12.2095 -5.1955 H 0 0 0 0 0 0 3.4420 13.3966 -6.3113 H 0 0 0 0 0 0 1.5417 14.2796 -4.9659 H 0 0 0 0 0 0 1.5181 13.9731 -2.4957 H 0 0 0 0 0 0 3.3856 12.7887 -1.3692 H 0 0 0 0 0 0 3.0176 10.8041 0.9080 H 0 0 0 0 0 0 4.1803 10.1653 2.0645 H 0 0 0 0 0 0 4.7280 11.2183 0.7760 H 0 0 0 0 0 0 3.0439 7.4969 -1.3928 H 0 0 0 0 0 0 1.9073 5.9024 -2.2520 H 0 0 0 0 0 0 0.7279 4.2633 -3.3832 H 0 0 0 0 0 0 -0.7126 2.2726 -3.5306 H 0 0 0 0 0 0 -1.5317 1.1644 -1.4594 H 0 0 0 0 0 0 -0.9014 2.0589 0.7529 H 0 0 0 0 0 0 0.2699 5.1943 1.5318 H 0 0 0 0 0 0 0.1684 3.5492 2.1415 H 0 0 0 0 0 0 1.7049 4.1558 1.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02097437 > 22_S_21_25_24_23 > 23.3413 > 0.000146829 > 1 > 22_S_21_25_24_23 $$$$ ZINC02097445 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 9.6189 18.9783 -3.4971 C 0 0 0 0 0 0 9.2238 17.5652 -3.1213 C 0 0 0 0 0 0 8.8090 16.6569 -4.1157 C 0 0 0 0 0 0 8.4399 15.3439 -3.7654 C 0 0 0 0 0 0 8.4799 14.9259 -2.4198 C 0 0 0 0 0 0 8.8942 15.8388 -1.4245 C 0 0 0 0 0 0 9.2634 17.1520 -1.7745 C 0 0 0 0 0 0 8.1162 13.6655 -2.1235 N 0 0 0 0 0 0 8.1924 12.9937 -0.8360 C 0 0 0 0 0 0 7.4381 11.7031 -0.8444 C 0 0 0 0 0 0 7.8880 10.5740 -1.4012 N 0 0 0 0 0 0 6.8732 9.6368 -1.2351 N 0 0 0 0 0 0 5.8809 10.2744 -0.6062 C 0 0 0 0 0 0 6.2003 11.5513 -0.3489 N 0 0 0 0 0 0 5.3937 12.5343 0.2660 C 0 0 0 0 0 0 4.9802 13.6681 -0.4666 C 0 0 0 0 0 0 4.1813 14.6520 0.1469 C 0 0 0 0 0 0 3.7922 14.5059 1.4926 C 0 0 0 0 0 0 4.2040 13.3763 2.2264 C 0 0 0 0 0 0 5.0053 12.3921 1.6156 C 0 0 0 0 0 0 4.3385 9.5371 -0.1961 S 0 0 0 0 0 0 3.7023 9.3396 -1.8980 C 0 0 2 0 0 0 4.5359 9.0307 -2.5300 H 0 0 0 0 0 0 3.1672 10.6820 -2.4324 C 0 0 0 0 0 0 2.6646 8.2130 -2.0337 C 0 0 0 0 0 0 1.8931 8.1950 -2.9930 O 0 0 0 0 0 0 2.6629 7.2723 -1.0772 N 0 0 0 0 0 0 1.8268 6.2074 -1.0503 N 0 0 0 0 0 0 1.9342 5.3940 -0.0620 C 0 0 0 0 0 0 1.0996 4.1826 0.1219 C 0 0 0 0 0 0 1.3855 3.4098 1.2722 C 0 0 0 0 0 0 0.6664 2.2362 1.5632 C 0 0 0 0 0 0 -0.3584 1.8133 0.7017 C 0 0 0 0 0 0 -0.6593 2.5658 -0.4466 C 0 0 0 0 0 0 0.0551 3.7465 -0.7507 C 0 0 0 0 0 0 -0.3439 4.4937 -2.0165 C 0 0 0 0 0 0 8.7474 19.6327 -3.4691 H 0 0 0 0 0 0 10.3662 19.3709 -2.8069 H 0 0 0 0 0 0 10.0410 19.0107 -4.5020 H 0 0 0 0 0 0 8.7715 16.9614 -5.1515 H 0 0 0 0 0 0 8.1248 14.6638 -4.5431 H 0 0 0 0 0 0 8.9369 15.5521 -0.3852 H 0 0 0 0 0 0 9.5773 17.8395 -1.0027 H 0 0 0 0 0 0 7.9668 13.0311 -2.8976 H 0 0 0 0 0 0 7.8105 13.6350 -0.0417 H 0 0 0 0 0 0 9.2369 12.7836 -0.6021 H 0 0 0 0 0 0 5.2781 13.7903 -1.4988 H 0 0 0 0 0 0 3.8678 15.5194 -0.4163 H 0 0 0 0 0 0 3.1770 15.2607 1.9619 H 0 0 0 0 0 0 3.9039 13.2639 3.2583 H 0 0 0 0 0 0 5.3160 11.5274 2.1845 H 0 0 0 0 0 0 3.9415 11.4480 -2.4335 H 0 0 0 0 0 0 2.8086 10.5879 -3.4585 H 0 0 0 0 0 0 2.3371 11.0440 -1.8250 H 0 0 0 0 0 0 3.3135 7.3657 -0.3104 H 0 0 0 0 0 0 2.6861 5.5918 0.7040 H 0 0 0 0 0 0 2.1694 3.7121 1.9517 H 0 0 0 0 0 0 0.9017 1.6609 2.4469 H 0 0 0 0 0 0 -0.9140 0.9125 0.9198 H 0 0 0 0 0 0 -1.4508 2.2265 -1.0993 H 0 0 0 0 0 0 0.4956 4.5527 -2.7101 H 0 0 0 0 0 0 -1.1635 3.9993 -2.5377 H 0 0 0 0 0 0 -0.6715 5.5065 -1.7796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02097445 > 22_R_21_25_24_23 > 23.3965 > 7.64769e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC02097982 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.5521 0.1884 1.7611 C 0 0 0 0 0 0 1.0437 0.2131 1.4458 C 0 0 1 0 0 0 0.5213 -0.3663 2.2071 H 0 0 0 0 0 0 0.4636 1.6317 1.5729 C 0 0 0 0 0 0 0.9147 2.4300 2.3958 O 0 0 0 0 0 0 -0.5529 1.9606 0.7675 N 0 0 0 0 0 0 -1.1284 3.2254 0.8197 N 0 0 0 0 0 0 -2.0420 3.6841 -0.1161 C 0 0 0 0 0 0 -2.4751 2.9504 -1.1592 C 0 0 0 0 0 0 -2.4709 5.0813 0.0836 C 0 0 0 0 0 0 -2.7626 5.5626 1.3802 C 0 0 0 0 0 0 -3.1831 6.8923 1.5767 C 0 0 0 0 0 0 -3.3216 7.7597 0.4754 C 0 0 0 0 0 0 -3.7414 9.0925 0.6646 C 0 0 0 0 0 0 -3.8782 9.9534 -0.4420 C 0 0 0 0 0 0 -3.5960 9.4845 -1.7398 C 0 0 0 0 0 0 -3.1769 8.1536 -1.9338 C 0 0 0 0 0 0 -3.0386 7.2874 -0.8293 C 0 0 0 0 0 0 -2.6194 5.9543 -1.0175 C 0 0 0 0 0 0 0.7121 -0.5471 -0.1870 S 0 0 0 0 0 0 1.0066 -2.2436 0.1974 C 0 0 0 0 0 0 0.7305 -2.7989 1.3796 N 0 0 0 0 0 0 1.1134 -4.1151 1.2711 N 0 0 0 0 0 0 1.5820 -4.2467 0.0279 C 0 0 0 0 0 0 1.5395 -3.1046 -0.6938 N 0 0 0 0 0 0 1.9628 -2.8676 -2.0681 C 0 0 0 0 0 0 3.4709 -2.8232 -2.2076 C 0 0 0 0 0 0 4.1875 -3.6929 -2.9359 C 0 0 0 0 0 0 2.1299 -5.5336 -0.5089 C 0 0 0 0 0 0 1.3531 -5.8905 -1.6456 O 0 0 0 0 0 0 1.7577 -6.9733 -2.3931 C 0 0 0 0 0 0 2.8265 -7.8351 -2.0392 C 0 0 0 0 0 0 3.1736 -8.9173 -2.8719 C 0 0 0 0 0 0 2.4598 -9.1524 -4.0618 C 0 0 0 0 0 0 1.3951 -8.3042 -4.4177 C 0 0 0 0 0 0 1.0484 -7.2229 -3.5851 C 0 0 0 0 0 0 3.1179 0.7647 1.0287 H 0 0 0 0 0 0 2.7589 0.6113 2.7453 H 0 0 0 0 0 0 2.9423 -0.8289 1.7645 H 0 0 0 0 0 0 -0.9171 1.3225 0.0752 H 0 0 0 0 0 0 -0.7169 3.8588 1.4990 H 0 0 0 0 0 0 -3.1792 3.3584 -1.8699 H 0 0 0 0 0 0 -2.1496 1.9364 -1.3311 H 0 0 0 0 0 0 -2.6775 4.9070 2.2347 H 0 0 0 0 0 0 -3.4020 7.2398 2.5756 H 0 0 0 0 0 0 -3.9596 9.4598 1.6567 H 0 0 0 0 0 0 -4.1996 10.9742 -0.2945 H 0 0 0 0 0 0 -3.7009 10.1458 -2.5876 H 0 0 0 0 0 0 -2.9623 7.8022 -2.9324 H 0 0 0 0 0 0 -2.3971 5.6018 -2.0135 H 0 0 0 0 0 0 1.5408 -3.6426 -2.7079 H 0 0 0 0 0 0 1.5484 -1.9264 -2.4280 H 0 0 0 0 0 0 3.9788 -2.0289 -1.6777 H 0 0 0 0 0 0 3.7131 -4.4994 -3.4780 H 0 0 0 0 0 0 5.2631 -3.6112 -3.0014 H 0 0 0 0 0 0 3.1799 -5.3903 -0.7656 H 0 0 0 0 0 0 2.0623 -6.3058 0.2591 H 0 0 0 0 0 0 3.3950 -7.6943 -1.1328 H 0 0 0 0 0 0 3.9882 -9.5710 -2.5952 H 0 0 0 0 0 0 2.7260 -9.9841 -4.6986 H 0 0 0 0 0 0 0.8418 -8.4830 -5.3284 H 0 0 0 0 0 0 0.2288 -6.5762 -3.8629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 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 9 42 1 0 0 0 9 43 1 0 0 0 10 19 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 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 19 1 0 0 0 19 50 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 23 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02097982 > 2_S_20_4_1_3 > 3.44981 > 5.80919e-05 > 1 > 2_S_20_4_1_3 $$$$ ZINC02097983 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.9808 -4.9189 1.3085 C 0 0 0 0 0 0 9.0060 -4.6713 0.1853 C 0 0 2 0 0 0 8.5872 -5.0476 -0.7483 H 0 0 0 0 0 0 10.2932 -5.4842 0.3990 C 0 0 0 0 0 0 10.2676 -6.5746 0.9721 O 0 0 0 0 0 0 11.4353 -4.9690 -0.0702 N 0 0 0 0 0 0 12.6427 -5.6406 0.0880 N 0 0 0 0 0 0 13.8732 -5.0680 -0.1925 C 0 0 0 0 0 0 14.0245 -3.8141 -0.6601 C 0 0 0 0 0 0 15.0312 -5.9272 0.1186 C 0 0 0 0 0 0 15.0085 -7.3036 -0.2023 C 0 0 0 0 0 0 16.1149 -8.1273 0.0820 C 0 0 0 0 0 0 17.2636 -7.5831 0.6892 C 0 0 0 0 0 0 18.3748 -8.4019 0.9776 C 0 0 0 0 0 0 19.5200 -7.8498 1.5843 C 0 0 0 0 0 0 19.5575 -6.4786 1.9039 C 0 0 0 0 0 0 18.4500 -5.6566 1.6172 C 0 0 0 0 0 0 17.3010 -6.2042 1.0096 C 0 0 0 0 0 0 16.1895 -5.3862 0.7204 C 0 0 0 0 0 0 9.3203 -2.8813 -0.0151 S 0 0 0 0 0 0 7.8159 -2.4415 -0.8144 C 0 0 0 0 0 0 7.3800 -3.0189 -1.9356 N 0 0 0 0 0 0 6.1843 -2.4025 -2.2261 N 0 0 0 0 0 0 6.0034 -1.5022 -1.2563 C 0 0 0 0 0 0 7.0018 -1.4753 -0.3466 N 0 0 0 0 0 0 7.1621 -0.6438 0.8371 C 0 0 0 0 0 0 6.6690 -1.3363 2.0918 C 0 0 0 0 0 0 7.4513 -1.6735 3.1281 C 0 0 0 0 0 0 4.8107 -0.5988 -1.1879 C 0 0 0 0 0 0 4.1721 -0.8322 0.0613 O 0 0 0 0 0 0 3.0755 -0.0656 0.3846 C 0 0 0 0 0 0 2.5109 -0.2706 1.6597 C 0 0 0 0 0 0 1.3894 0.4700 2.0796 C 0 0 0 0 0 0 0.8179 1.4276 1.2216 C 0 0 0 0 0 0 1.3698 1.6404 -0.0555 C 0 0 0 0 0 0 2.4921 0.8993 -0.4751 C 0 0 0 0 0 0 8.3565 -4.5659 2.2693 H 0 0 0 0 0 0 7.0391 -4.4084 1.1085 H 0 0 0 0 0 0 7.7535 -5.9807 1.4123 H 0 0 0 0 0 0 11.4712 -4.0673 -0.5228 H 0 0 0 0 0 0 12.5816 -6.5274 0.5794 H 0 0 0 0 0 0 15.0073 -3.4081 -0.8511 H 0 0 0 0 0 0 13.1869 -3.1666 -0.8674 H 0 0 0 0 0 0 14.1424 -7.7348 -0.6830 H 0 0 0 0 0 0 16.0774 -9.1764 -0.1724 H 0 0 0 0 0 0 18.3539 -9.4545 0.7356 H 0 0 0 0 0 0 20.3700 -8.4793 1.8045 H 0 0 0 0 0 0 20.4362 -6.0565 2.3695 H 0 0 0 0 0 0 18.4870 -4.6061 1.8659 H 0 0 0 0 0 0 16.2202 -4.3371 0.9742 H 0 0 0 0 0 0 8.2141 -0.3742 0.9391 H 0 0 0 0 0 0 6.6151 0.2897 0.7053 H 0 0 0 0 0 0 5.6128 -1.5651 2.1306 H 0 0 0 0 0 0 8.5118 -1.4655 3.1251 H 0 0 0 0 0 0 7.0410 -2.1672 3.9973 H 0 0 0 0 0 0 4.1366 -0.8256 -2.0155 H 0 0 0 0 0 0 5.1436 0.4359 -1.2802 H 0 0 0 0 0 0 2.9431 -1.0056 2.3229 H 0 0 0 0 0 0 0.9674 0.3013 3.0598 H 0 0 0 0 0 0 -0.0439 1.9959 1.5416 H 0 0 0 0 0 0 0.9294 2.3731 -0.7163 H 0 0 0 0 0 0 2.8805 1.0907 -1.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 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 9 42 1 0 0 0 9 43 1 0 0 0 10 19 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 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 19 1 0 0 0 19 50 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 23 24 2 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02097983 > 2_R_20_4_1_3 > 3.25217 > 6.99707e-05 > 1 > 2_R_20_4_1_3 $$$$ ZINC02098139 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.4965 2.0760 3.1557 C 0 0 0 0 0 0 1.2896 1.3756 2.8922 O 0 0 0 0 0 0 1.3755 0.0927 2.3987 C 0 0 0 0 0 0 0.1613 -0.5855 2.1755 C 0 0 0 0 0 0 0.1495 -1.9003 1.6726 C 0 0 0 0 0 0 1.3625 -2.5573 1.3837 C 0 0 0 0 0 0 2.5836 -1.8875 1.6025 C 0 0 0 0 0 0 2.5923 -0.5721 2.1067 C 0 0 0 0 0 0 1.3515 -3.9699 0.8348 C 0 0 0 0 0 0 1.2486 -3.9837 -0.6972 C 0 0 0 0 0 0 1.2272 -5.3495 -1.2132 N 0 0 0 0 0 0 1.1244 -5.6496 -2.5179 C 0 0 0 0 0 0 1.0455 -4.7572 -3.3616 O 0 0 0 0 0 0 1.1108 -7.0881 -2.8608 C 0 0 0 0 0 0 1.1989 -8.0298 -1.8953 C 0 0 0 0 0 0 1.1702 -9.4365 -2.2377 C 0 0 0 0 0 0 1.0723 -9.8325 -3.5185 C 0 0 0 0 0 0 1.0160 -11.1787 -3.8760 N 0 0 0 0 0 0 1.0688 -12.1003 -2.9636 C 0 0 0 0 0 0 1.0173 -13.5211 -3.2654 C 0 0 0 0 0 0 1.0757 -14.4533 -2.2947 C 0 0 0 0 0 0 1.1924 -14.0728 -0.9078 C 0 0 0 0 0 0 1.2412 -12.7679 -0.5955 C 0 0 0 0 0 0 1.1827 -11.7503 -1.5787 N 0 0 0 0 0 0 1.2346 -10.4423 -1.1709 C 0 0 0 0 0 0 1.3284 -10.1084 0.0128 O 0 0 0 0 0 0 0.9978 -8.8732 -4.5417 N 0 0 0 0 0 0 0.9995 -7.5347 -4.2310 C 0 0 0 0 0 0 0.9135 -5.6409 -4.9442 H 0 0 0 0 0 0 0.9147 -9.3089 -5.9603 C 0 0 0 0 0 0 -0.5406 -9.3633 -6.4530 C 0 0 0 0 0 0 -0.6135 -9.3980 -7.9649 C 0 0 0 0 0 0 -1.1294 -8.2942 -8.6780 C 0 0 0 0 0 0 -1.1825 -8.3252 -10.0849 C 0 0 0 0 0 0 -0.7227 -9.4576 -10.7836 C 0 0 0 0 0 0 -0.2137 -10.5626 -10.0753 C 0 0 0 0 0 0 -0.1602 -10.5346 -8.6685 C 0 0 0 0 0 0 3.1030 1.5595 3.9009 H 0 0 0 0 0 0 3.0822 2.2172 2.2464 H 0 0 0 0 0 0 2.2600 3.0638 3.5513 H 0 0 0 0 0 0 -0.7712 -0.0865 2.3963 H 0 0 0 0 0 0 -0.7970 -2.3959 1.5124 H 0 0 0 0 0 0 3.5228 -2.3758 1.3865 H 0 0 0 0 0 0 3.5468 -0.0930 2.2618 H 0 0 0 0 0 0 2.2578 -4.4822 1.1615 H 0 0 0 0 0 0 0.5138 -4.5099 1.2787 H 0 0 0 0 0 0 0.3433 -3.4609 -1.0128 H 0 0 0 0 0 0 2.0916 -3.4423 -1.1314 H 0 0 0 0 0 0 1.2912 -6.0902 -0.5324 H 0 0 0 0 0 0 1.2854 -7.7762 -0.8479 H 0 0 0 0 0 0 0.9304 -13.8697 -4.2842 H 0 0 0 0 0 0 1.0348 -15.5021 -2.5553 H 0 0 0 0 0 0 1.2397 -14.8268 -0.1324 H 0 0 0 0 0 0 1.3288 -12.4394 0.4325 H 0 0 0 0 0 0 1.4938 -8.6217 -6.5757 H 0 0 0 0 0 0 1.3991 -10.2720 -6.1222 H 0 0 0 0 0 0 -1.0265 -10.2623 -6.0693 H 0 0 0 0 0 0 -1.1217 -8.5215 -6.0737 H 0 0 0 0 0 0 -1.5000 -7.4205 -8.1617 H 0 0 0 0 0 0 -1.5832 -7.4838 -10.6330 H 0 0 0 0 0 0 -0.7684 -9.4825 -11.8635 H 0 0 0 0 0 0 0.1302 -11.4341 -10.6148 H 0 0 0 0 0 0 0.2265 -11.3946 -8.1403 H 0 0 0 0 0 0 0.8971 -6.6279 -5.2337 N 0 3 0 0 0 0 0.8177 -6.8468 -6.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 19 24 1 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 27 28 1 0 0 0 27 30 1 0 0 0 28 64 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02098139 > 75.4494 > 8.16152e-05 > 1 $$$$ ZINC02100579 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.9246 12.0159 3.3747 C 0 0 0 0 0 0 6.2735 11.4207 2.3642 C 0 0 0 0 0 0 5.5939 12.1614 1.2290 C 0 0 0 0 0 0 6.1913 11.8611 -0.0647 N 0 0 0 0 0 0 7.0736 12.5782 -0.7929 C 0 0 0 0 0 0 7.4259 11.9965 -1.9394 N 0 0 0 0 0 0 6.7196 10.8164 -1.9812 N 0 0 0 0 0 0 6.0093 10.7815 -0.8515 C 0 0 0 0 0 0 4.9212 9.4682 -0.4015 S 0 0 0 0 0 0 5.5534 8.1807 -1.5330 C 0 0 0 0 0 0 4.9052 6.8088 -1.3542 C 0 0 0 0 0 0 5.5017 5.8023 -1.7310 O 0 0 0 0 0 0 3.6900 6.7815 -0.7857 N 0 0 0 0 0 0 2.9618 5.6577 -0.5798 N 0 0 0 0 0 0 1.8423 5.7878 0.0360 C 0 0 0 0 0 0 0.9405 4.6579 0.3301 C 0 0 0 0 0 0 0.1945 4.7398 1.5288 C 0 0 0 0 0 0 -0.6861 3.7088 1.9081 C 0 0 0 0 0 0 -0.8377 2.5795 1.0851 C 0 0 0 0 0 0 -0.1139 2.4909 -0.1179 C 0 0 0 0 0 0 0.7688 3.5189 -0.5076 C 0 0 0 0 0 0 1.5600 3.3368 -2.0366 Cl 0 0 0 0 0 0 7.6248 13.8935 -0.3393 C 0 0 0 0 0 0 8.5005 13.7694 0.8160 N 0 0 0 0 0 0 9.0763 14.7493 1.5431 C 0 0 0 0 0 0 8.8202 16.1053 1.2371 C 0 0 0 0 0 0 9.4066 17.1354 1.9940 C 0 0 0 0 0 0 10.2575 16.8238 3.0683 C 0 0 0 0 0 0 10.5270 15.4785 3.3876 C 0 0 0 0 0 0 9.9406 14.4309 2.6268 C 0 0 0 0 0 0 10.2387 13.0898 2.9764 C 0 0 0 0 0 0 11.0947 12.8000 4.0564 C 0 0 0 0 0 0 11.6672 13.8454 4.8028 C 0 0 0 0 0 0 11.3840 15.1822 4.4682 C 0 0 0 0 0 0 7.0089 13.0923 3.4348 H 0 0 0 0 0 0 7.3884 11.4356 4.1594 H 0 0 0 0 0 0 6.2149 10.3411 2.3373 H 0 0 0 0 0 0 5.6300 13.2364 1.4064 H 0 0 0 0 0 0 4.5385 11.8884 1.2029 H 0 0 0 0 0 0 6.6288 8.0737 -1.3859 H 0 0 0 0 0 0 5.4026 8.4960 -2.5658 H 0 0 0 0 0 0 3.2853 7.6535 -0.4780 H 0 0 0 0 0 0 1.5351 6.7713 0.3953 H 0 0 0 0 0 0 0.3038 5.5959 2.1792 H 0 0 0 0 0 0 -1.2424 3.7831 2.8320 H 0 0 0 0 0 0 -1.5114 1.7843 1.3711 H 0 0 0 0 0 0 -0.2400 1.6293 -0.7573 H 0 0 0 0 0 0 8.1819 14.3413 -1.1638 H 0 0 0 0 0 0 6.7943 14.5633 -0.1152 H 0 0 0 0 0 0 8.7677 12.8210 1.0356 H 0 0 0 0 0 0 8.1734 16.3791 0.4178 H 0 0 0 0 0 0 9.2034 18.1674 1.7484 H 0 0 0 0 0 0 10.7035 17.6222 3.6438 H 0 0 0 0 0 0 9.8181 12.2634 2.4255 H 0 0 0 0 0 0 11.3138 11.7730 4.3108 H 0 0 0 0 0 0 12.3254 13.6228 5.6303 H 0 0 0 0 0 0 11.8297 15.9793 5.0454 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 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 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 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC02100579 > 18.354 > 9.97385e-05 > 1 $$$$ ZINC02103329 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.3344 2.5027 -1.2493 C 0 0 0 0 0 0 -0.4240 1.4048 -0.7621 O 0 0 0 0 0 0 0.1471 0.1492 -0.7905 C 0 0 0 0 0 0 1.4518 -0.1085 -1.2798 C 0 0 0 0 0 0 1.9721 -1.4164 -1.2790 C 0 0 0 0 0 0 1.2020 -2.4941 -0.7902 C 0 0 0 0 0 0 -0.0960 -2.2397 -0.3031 C 0 0 0 0 0 0 -0.6250 -0.9298 -0.3007 C 0 0 0 0 0 0 -2.0273 -0.6658 0.2273 C 0 0 0 0 0 0 -2.6825 -1.8445 0.6857 O 0 0 0 0 0 0 -3.9601 -1.7293 1.1871 C 0 0 0 0 0 0 -4.6763 -0.5093 1.2804 C 0 0 0 0 0 0 -5.9827 -0.4884 1.8089 C 0 0 0 0 0 0 -6.5898 -1.6812 2.2499 C 0 0 0 0 0 0 -5.8832 -2.8967 2.1598 C 0 0 0 0 0 0 -4.5775 -2.9158 1.6314 C 0 0 0 0 0 0 -7.9382 -1.6577 2.7951 C 0 0 0 0 0 0 -9.0104 -1.6389 3.2286 N 0 0 0 0 0 0 1.7192 -3.8715 -0.7769 C 0 0 0 0 0 0 2.8940 -4.1645 -1.2076 N 0 0 0 0 0 0 3.2693 -5.4649 -1.1490 N 0 0 0 0 0 0 4.4573 -5.9357 -1.5561 C 0 0 0 0 0 0 5.3440 -5.2279 -2.0322 O 0 0 0 0 0 0 4.6844 -7.4418 -1.4038 C 0 0 0 0 0 0 3.5261 -8.0525 -0.8329 O 0 0 0 0 0 0 3.5475 -9.4135 -0.6204 C 0 0 0 0 0 0 4.6471 -10.2520 -0.9318 C 0 0 0 0 0 0 4.5827 -11.6364 -0.6805 C 0 0 0 0 0 0 3.4228 -12.2024 -0.1162 C 0 0 0 0 0 0 3.3546 -13.5880 0.1368 C 0 0 0 0 0 0 2.1908 -14.1459 0.7013 C 0 0 0 0 0 0 1.0930 -13.3208 1.0142 C 0 0 0 0 0 0 1.1566 -11.9361 0.7632 C 0 0 0 0 0 0 2.3196 -11.3727 0.1980 C 0 0 0 0 0 0 2.3906 -9.9879 -0.0560 C 0 0 0 0 0 0 1.2496 2.6430 -0.6725 H 0 0 0 0 0 0 0.5855 2.3778 -2.3035 H 0 0 0 0 0 0 -0.2547 3.4152 -1.1578 H 0 0 0 0 0 0 2.0803 0.6799 -1.6638 H 0 0 0 0 0 0 2.9706 -1.5865 -1.6578 H 0 0 0 0 0 0 -0.6935 -3.0572 0.0730 H 0 0 0 0 0 0 -1.9494 0.0549 1.0431 H 0 0 0 0 0 0 -2.6082 -0.2082 -0.5751 H 0 0 0 0 0 0 -4.2473 0.4258 0.9537 H 0 0 0 0 0 0 -6.5181 0.4484 1.8746 H 0 0 0 0 0 0 -6.3394 -3.8175 2.4952 H 0 0 0 0 0 0 -4.0409 -3.8510 1.5649 H 0 0 0 0 0 0 1.0677 -4.6543 -0.3844 H 0 0 0 0 0 0 2.6052 -6.1257 -0.7712 H 0 0 0 0 0 0 4.8953 -7.8599 -2.3891 H 0 0 0 0 0 0 5.5561 -7.5961 -0.7662 H 0 0 0 0 0 0 5.5550 -9.8611 -1.3650 H 0 0 0 0 0 0 5.4295 -12.2612 -0.9237 H 0 0 0 0 0 0 4.1920 -14.2281 -0.1001 H 0 0 0 0 0 0 2.1407 -15.2077 0.8943 H 0 0 0 0 0 0 0.2011 -13.7503 1.4471 H 0 0 0 0 0 0 0.3097 -11.3112 1.0064 H 0 0 0 0 0 0 1.5499 -9.3542 0.1833 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 41 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 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 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 3 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 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 35 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC02103329 > 35.7741 > 0.000160085 > 1 $$$$ ZINC02103721 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 0.3545 0.8690 1.8605 C 0 0 0 0 0 0 -0.7035 1.7815 1.6022 O 0 0 0 0 0 0 -1.9754 1.2768 1.4286 C 0 0 0 0 0 0 -2.2920 -0.1018 1.5121 C 0 0 0 0 0 0 -3.6175 -0.5450 1.3422 C 0 0 0 0 0 0 -4.6562 0.3775 1.0889 C 0 0 0 0 0 0 -4.3424 1.7487 1.0005 C 0 0 0 0 0 0 -3.0151 2.1980 1.1632 C 0 0 0 0 0 0 -2.7236 3.6865 1.0681 C 0 0 0 0 0 0 -2.8479 4.3129 2.3700 N 0 0 0 0 0 0 -1.9562 4.2673 3.4240 C 0 0 0 0 0 0 -2.5358 4.9920 4.4204 C 0 0 0 0 0 0 -3.7782 5.4510 3.9142 C 0 0 0 0 0 0 -3.9619 5.0327 2.6665 N 0 0 0 0 0 0 -1.9858 5.2426 5.7533 N 0 3 0 0 0 0 -2.6539 5.9165 6.5287 O 0 0 0 0 0 0 -0.8873 4.7632 6.0127 O 0 5 0 0 0 0 -6.0524 -0.0544 0.9195 C 0 0 0 0 0 0 -6.3972 -1.2911 0.9786 N 0 0 0 0 0 0 -7.7110 -1.5798 0.8143 N 0 0 0 0 0 0 -8.2233 -2.8190 0.8225 C 0 0 0 0 0 0 -7.5530 -3.8419 0.9569 O 0 0 0 0 0 0 -9.7129 -2.8598 0.6333 C 0 0 0 0 0 0 -10.5151 -2.0156 1.4313 C 0 0 0 0 0 0 -11.9120 -2.0449 1.2915 C 0 0 0 0 0 0 -12.5139 -2.8535 0.4012 N 0 0 0 0 0 0 -11.7750 -3.6703 -0.3722 C 0 0 0 0 0 0 -10.3567 -3.7178 -0.3005 C 0 0 0 0 0 0 -9.6480 -4.5973 -1.1602 C 0 0 0 0 0 0 -10.3343 -5.4198 -2.0722 C 0 0 0 0 0 0 -11.7360 -5.3734 -2.1402 C 0 0 0 0 0 0 -12.4418 -4.5008 -1.2934 C 0 0 0 0 0 0 -12.8050 -1.1923 2.1077 C 0 0 0 0 0 0 -12.3952 0.0926 2.5354 C 0 0 0 0 0 0 -13.2383 0.9016 3.3233 C 0 0 0 0 0 0 -14.5112 0.4349 3.6988 C 0 0 0 0 0 0 -14.9375 -0.8393 3.2824 C 0 0 0 0 0 0 -14.0895 -1.6423 2.4944 C 0 0 0 0 0 0 0.1911 0.3213 2.7897 H 0 0 0 0 0 0 1.2884 1.4212 1.9647 H 0 0 0 0 0 0 0.4807 0.1614 1.0399 H 0 0 0 0 0 0 -1.5371 -0.8468 1.7106 H 0 0 0 0 0 0 -3.8317 -1.6025 1.4140 H 0 0 0 0 0 0 -5.1233 2.4730 0.8156 H 0 0 0 0 0 0 -1.7193 3.8645 0.6825 H 0 0 0 0 0 0 -3.4128 4.1622 0.3686 H 0 0 0 0 0 0 -1.0178 3.7341 3.3800 H 0 0 0 0 0 0 -4.5315 6.0554 4.3988 H 0 0 0 0 0 0 -6.8028 0.7173 0.7389 H 0 0 0 0 0 0 -8.3376 -0.8046 0.6667 H 0 0 0 0 0 0 -10.0663 -1.3881 2.1875 H 0 0 0 0 0 0 -8.5704 -4.6656 -1.1351 H 0 0 0 0 0 0 -9.7820 -6.0901 -2.7175 H 0 0 0 0 0 0 -12.2685 -6.0042 -2.8377 H 0 0 0 0 0 0 -13.5187 -4.4577 -1.3402 H 0 0 0 0 0 0 -11.4271 0.4725 2.2476 H 0 0 0 0 0 0 -12.9095 1.8817 3.6375 H 0 0 0 0 0 0 -15.1605 1.0530 4.3022 H 0 0 0 0 0 0 -15.9145 -1.2035 3.5653 H 0 0 0 0 0 0 -14.4256 -2.6202 2.1802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 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 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 33 1 0 0 0 26 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 38 60 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02103721 > -8.89588 > 0.00012721 > 1 $$$$ ZINC02106335 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.7047 9.7499 -1.3351 C 0 0 0 0 0 0 7.2269 8.5295 -0.8296 O 0 0 0 0 0 0 6.4901 7.3802 -1.0071 C 0 0 0 0 0 0 7.0652 6.1799 -0.5470 C 0 0 0 0 0 0 6.3873 4.9542 -0.6844 C 0 0 0 0 0 0 5.1115 4.9152 -1.2830 C 0 0 0 0 0 0 4.5282 6.1109 -1.7517 C 0 0 0 0 0 0 5.2113 7.3354 -1.6151 C 0 0 0 0 0 0 4.3764 3.5978 -1.4173 C 0 0 0 0 0 0 3.9745 3.0312 -0.0454 C 0 0 0 0 0 0 2.9963 1.9193 -0.1757 N 0 0 0 0 0 0 1.6520 2.1888 -0.2661 C 0 0 0 0 0 0 0.2225 3.6229 -0.3163 H 0 0 0 0 0 0 0.6826 1.1212 -0.3643 C 0 0 0 0 0 0 1.1429 -0.1499 -0.3747 C 0 0 0 0 0 0 2.5644 -0.4162 -0.3020 C 0 0 0 0 0 0 3.4502 0.5903 -0.2073 C 0 0 0 0 0 0 4.8254 0.3659 -0.1624 N 0 0 0 0 0 0 5.2921 -0.8445 -0.2002 C 0 0 0 0 0 0 6.7123 -1.1503 -0.1552 C 0 0 0 0 0 0 7.1647 -2.4185 -0.1950 C 0 0 0 0 0 0 6.2486 -3.5297 -0.2848 C 0 0 0 0 0 0 4.9301 -3.2807 -0.3294 C 0 0 0 0 0 0 4.4049 -1.9660 -0.2912 N 0 0 0 0 0 0 3.0447 -1.8025 -0.3460 C 0 0 0 0 0 0 2.2558 -2.7466 -0.4281 O 0 0 0 0 0 0 -0.7671 1.4010 -0.4510 C 0 0 0 0 0 0 -1.2362 2.5390 -0.4345 O 0 0 0 0 0 0 -1.5708 0.3328 -0.5533 N 0 0 0 0 0 0 -3.0222 0.4011 -0.6459 C 0 0 0 0 0 0 -3.6290 -0.9880 -0.6154 C 0 0 0 0 0 0 -4.4907 -1.4124 -1.6473 C 0 0 0 0 0 0 -5.0451 -2.7074 -1.6243 C 0 0 0 0 0 0 -4.7449 -3.5980 -0.5639 C 0 0 0 0 0 0 -3.8862 -3.1636 0.4645 C 0 0 0 0 0 0 -3.3316 -1.8699 0.4445 C 0 0 0 0 0 0 -5.2388 -4.8792 -0.4611 O 0 0 0 0 0 0 -6.1392 -5.3344 -1.4608 C 0 0 0 0 0 0 7.4142 10.5536 -1.1379 H 0 0 0 0 0 0 6.5530 9.7026 -2.4144 H 0 0 0 0 0 0 5.7651 10.0138 -0.8482 H 0 0 0 0 0 0 8.0435 6.2059 -0.0882 H 0 0 0 0 0 0 6.8617 4.0508 -0.3288 H 0 0 0 0 0 0 3.5596 6.1067 -2.2299 H 0 0 0 0 0 0 4.7366 8.2303 -1.9886 H 0 0 0 0 0 0 5.0350 2.8939 -1.9293 H 0 0 0 0 0 0 3.5069 3.7233 -2.0640 H 0 0 0 0 0 0 3.5457 3.8170 0.5749 H 0 0 0 0 0 0 4.8639 2.7237 0.5050 H 0 0 0 0 0 0 0.4818 -1.0033 -0.4429 H 0 0 0 0 0 0 7.4483 -0.3624 -0.0877 H 0 0 0 0 0 0 8.2286 -2.6098 -0.1594 H 0 0 0 0 0 0 6.6183 -4.5467 -0.3155 H 0 0 0 0 0 0 4.2085 -4.0853 -0.3964 H 0 0 0 0 0 0 -1.1836 -0.5978 -0.5812 H 0 0 0 0 0 0 -3.4260 0.9787 0.1881 H 0 0 0 0 0 0 -3.3076 0.9224 -1.5616 H 0 0 0 0 0 0 -4.7343 -0.7502 -2.4658 H 0 0 0 0 0 0 -5.6999 -2.9952 -2.4327 H 0 0 0 0 0 0 -3.6581 -3.8351 1.2799 H 0 0 0 0 0 0 -2.6864 -1.5599 1.2534 H 0 0 0 0 0 0 -7.0378 -4.7172 -1.4995 H 0 0 0 0 0 0 -5.6680 -5.3504 -2.4444 H 0 0 0 0 0 0 -6.4497 -6.3530 -1.2283 H 0 0 0 0 0 0 1.2392 3.4801 -0.2594 N 0 3 0 0 0 0 1.8418 4.2875 -0.1860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 65 2 0 0 0 13 65 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 24 1 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 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02106335 > 70.2575 > 8.55454e-05 > 1 $$$$ ZINC02106714 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.0301 6.1741 -1.4314 C 0 0 0 0 0 0 3.2654 4.6546 -1.4408 C 0 0 0 0 0 0 4.7613 4.3264 -1.3971 C 0 0 0 0 0 0 2.6879 4.0587 -0.2836 O 0 0 0 0 0 0 1.3251 3.8493 -0.2212 C 0 0 0 0 0 0 0.4153 4.1145 -1.2743 C 0 0 0 0 0 0 -0.9609 3.8695 -1.1072 C 0 0 0 0 0 0 -1.4608 3.3551 0.1082 C 0 0 0 0 0 0 -0.5546 3.0781 1.1506 C 0 0 0 0 0 0 0.8221 3.3245 0.9855 C 0 0 0 0 0 0 -2.8985 3.1183 0.3276 C 0 0 0 0 0 0 -3.9295 3.9191 -0.0285 C 0 0 0 0 0 0 -5.2949 3.4690 0.2586 C 0 0 0 0 0 0 -5.6285 2.2955 0.4173 O 0 0 0 0 0 0 -6.1494 4.4871 0.3669 N 0 0 0 0 0 0 -7.5951 4.4982 0.4623 C 0 0 1 0 0 0 -8.0105 3.6626 -0.1022 H 0 0 0 0 0 0 -8.0821 4.4586 1.9256 C 0 0 0 0 0 0 -7.8057 3.1787 2.6993 C 0 0 0 0 0 0 -8.5425 2.0106 2.4158 C 0 0 0 0 0 0 -8.2907 0.8235 3.1308 C 0 0 0 0 0 0 -7.3015 0.8009 4.1334 C 0 0 0 0 0 0 -6.5628 1.9659 4.4186 C 0 0 0 0 0 0 -6.8146 3.1527 3.7028 C 0 0 0 0 0 0 -8.0028 5.7984 -0.2443 C 0 0 0 0 0 0 -7.0936 6.6479 -0.4357 O 0 0 0 0 0 0 -3.7127 5.1732 -0.6179 N 0 0 0 0 0 0 -4.0842 5.5124 -1.8613 C 0 0 0 0 0 0 -4.5666 4.7318 -2.6805 O 0 0 0 0 0 0 -3.8137 6.9417 -2.2157 C 0 0 0 0 0 0 -2.5380 7.5115 -1.9983 C 0 0 0 0 0 0 -2.2936 8.8549 -2.3475 C 0 0 0 0 0 0 -3.3219 9.6335 -2.9142 C 0 0 0 0 0 0 -4.5932 9.0683 -3.1342 C 0 0 0 0 0 0 -4.8359 7.7241 -2.7906 C 0 0 0 0 0 0 3.4987 6.6487 -2.2935 H 0 0 0 0 0 0 1.9695 6.4219 -1.4591 H 0 0 0 0 0 0 3.4466 6.6279 -0.5319 H 0 0 0 0 0 0 2.8658 4.2087 -2.3520 H 0 0 0 0 0 0 4.9198 3.2477 -1.3998 H 0 0 0 0 0 0 5.2823 4.7410 -2.2601 H 0 0 0 0 0 0 5.2270 4.7273 -0.4966 H 0 0 0 0 0 0 0.7399 4.5058 -2.2250 H 0 0 0 0 0 0 -1.6324 4.0608 -1.9314 H 0 0 0 0 0 0 -0.9171 2.6836 2.0887 H 0 0 0 0 0 0 1.5027 3.1121 1.7964 H 0 0 0 0 0 0 -3.1322 2.1766 0.8077 H 0 0 0 0 0 0 -5.8772 5.4271 0.0804 H 0 0 0 0 0 0 -7.6653 5.3095 2.4654 H 0 0 0 0 0 0 -9.1615 4.6179 1.9313 H 0 0 0 0 0 0 -9.2916 2.0256 1.6372 H 0 0 0 0 0 0 -8.8510 -0.0697 2.8997 H 0 0 0 0 0 0 -7.1035 -0.1115 4.6753 H 0 0 0 0 0 0 -5.7972 1.9494 5.1793 H 0 0 0 0 0 0 -6.2395 4.0420 3.9138 H 0 0 0 0 0 0 -3.3304 5.8979 -0.0355 H 0 0 0 0 0 0 -1.7425 6.9168 -1.5727 H 0 0 0 0 0 0 -1.3189 9.2883 -2.1796 H 0 0 0 0 0 0 -3.1405 10.6653 -3.1758 H 0 0 0 0 0 0 -5.3918 9.6615 -3.5552 H 0 0 0 0 0 0 -5.8196 7.2931 -2.9347 H 0 0 0 0 0 0 -9.2055 5.9418 -0.5415 O 0 5 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 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 25 26 2 0 0 0 25 62 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02106714 > 16_S_15_25_18_17 > -34.5778 > 9.29455e-05 > 1 > 16_S_15_25_18_17 $$$$ ZINC02109321 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -6.9933 1.4662 -1.0175 C 0 0 0 0 0 0 -6.8988 2.4561 -0.0047 O 0 0 0 0 0 0 -5.6574 2.7195 0.5389 C 0 0 0 0 0 0 -4.4776 2.0214 0.1826 C 0 0 0 0 0 0 -3.2425 2.3405 0.7784 C 0 0 0 0 0 0 -3.1893 3.3584 1.7523 C 0 0 0 0 0 0 -4.3497 4.0789 2.1202 C 0 0 0 0 0 0 -5.5802 3.7444 1.5088 C 0 0 0 0 0 0 -6.7205 4.4285 1.8439 O 0 0 0 0 0 0 -7.3098 3.9704 3.0485 C 0 0 0 0 0 0 -4.3510 5.0981 3.0519 O 0 0 0 0 0 0 -3.1081 5.4943 3.6168 C 0 0 0 0 0 0 -2.0340 1.6093 0.3597 C 0 0 0 0 0 0 -0.8263 2.1333 0.0454 C 0 0 0 0 0 0 0.2642 1.2202 -0.3058 C 0 0 0 0 0 0 0.3112 0.0279 -0.0026 O 0 0 0 0 0 0 1.2057 1.8119 -1.0380 N 0 0 0 0 0 0 2.5753 1.4025 -1.2556 C 0 0 1 0 0 0 2.9090 0.6988 -0.4916 H 0 0 0 0 0 0 2.7681 0.8763 -2.6497 C 0 0 0 0 0 0 2.0213 1.3401 -3.7626 C 0 0 0 0 0 0 2.2182 0.8154 -5.0549 C 0 0 0 0 0 0 3.1756 -0.1923 -5.2661 C 0 0 0 0 0 0 3.9349 -0.6645 -4.1811 C 0 0 0 0 0 0 3.7292 -0.1319 -2.8935 C 0 0 0 0 0 0 3.3719 2.7178 -1.1365 C 0 0 0 0 0 0 2.7113 3.7837 -1.2681 O 0 0 0 0 0 0 -0.6059 3.5182 0.0198 N 0 0 0 0 0 0 0.1045 4.1885 0.9384 C 0 0 0 0 0 0 0.5437 3.6881 1.9733 O 0 0 0 0 0 0 0.2663 5.6487 0.6520 C 0 0 0 0 0 0 -0.8558 6.4513 0.3424 C 0 0 0 0 0 0 -0.6943 7.8291 0.0945 C 0 0 0 0 0 0 0.5880 8.4095 0.1526 C 0 0 0 0 0 0 1.7079 7.6130 0.4618 C 0 0 0 0 0 0 1.5456 6.2373 0.7169 C 0 0 0 0 0 0 -6.3797 1.7209 -1.8828 H 0 0 0 0 0 0 -6.7027 0.4839 -0.6429 H 0 0 0 0 0 0 -8.0269 1.3968 -1.3560 H 0 0 0 0 0 0 -4.4926 1.2363 -0.5573 H 0 0 0 0 0 0 -2.2408 3.5606 2.2234 H 0 0 0 0 0 0 -7.5582 2.9099 2.9849 H 0 0 0 0 0 0 -6.6502 4.1234 3.9034 H 0 0 0 0 0 0 -8.2319 4.5204 3.2348 H 0 0 0 0 0 0 -2.4055 5.8258 2.8512 H 0 0 0 0 0 0 -3.2718 6.3311 4.2953 H 0 0 0 0 0 0 -2.6563 4.6867 4.1944 H 0 0 0 0 0 0 -2.1428 0.5326 0.3350 H 0 0 0 0 0 0 1.2131 2.8267 -1.1398 H 0 0 0 0 0 0 1.2949 2.1265 -3.6211 H 0 0 0 0 0 0 1.6382 1.1959 -5.8818 H 0 0 0 0 0 0 3.3342 -0.5932 -6.2557 H 0 0 0 0 0 0 4.6819 -1.4291 -4.3313 H 0 0 0 0 0 0 4.3276 -0.4911 -2.0685 H 0 0 0 0 0 0 -0.8652 4.0189 -0.8134 H 0 0 0 0 0 0 -1.8439 6.0150 0.3063 H 0 0 0 0 0 0 -1.5533 8.4397 -0.1415 H 0 0 0 0 0 0 0.7164 9.4632 -0.0454 H 0 0 0 0 0 0 2.6969 8.0462 0.4935 H 0 0 0 0 0 0 2.4079 5.6167 0.9294 H 0 0 0 0 0 0 4.5891 2.6499 -0.8668 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 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 48 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 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 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 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 27 2 0 0 0 26 61 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC02109321 > 18_S_17_26_20_19 > -3.95071 > 0.000124409 > 1 > 18_S_17_26_20_19 $$$$ ZINC02117893 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.9497 4.3878 3.9866 C 0 0 0 0 0 0 -6.3926 3.1861 3.2522 C 0 0 0 0 0 0 -6.3258 3.1845 1.8453 C 0 0 0 0 0 0 -5.8084 2.0659 1.1652 C 0 0 0 0 0 0 -5.3495 0.9386 1.8744 C 0 0 0 0 0 0 -5.4284 0.9409 3.2891 C 0 0 0 0 0 0 -5.9461 2.0594 3.9710 C 0 0 0 0 0 0 -4.8410 -0.0992 1.1269 O 0 0 0 0 0 0 -4.2700 -1.2108 1.8115 C 0 0 0 0 0 0 -3.5792 -2.1241 0.7978 C 0 0 0 0 0 0 -2.7157 -2.9215 1.1607 O 0 0 0 0 0 0 -3.9303 -2.0021 -0.4842 N 0 0 0 0 0 0 -3.1521 -2.6074 -1.4789 N 0 0 0 0 0 0 -3.2991 -2.2073 -2.7453 C 0 0 0 0 0 0 -4.2451 -1.5007 -3.0918 O 0 0 0 0 0 0 -2.2097 -2.6078 -3.7515 C 0 0 1 0 0 0 -1.6300 -3.4250 -3.3201 H 0 0 0 0 0 0 -2.8207 -3.0989 -5.0748 C 0 0 0 0 0 0 -1.0557 -1.2327 -4.0561 S 0 0 0 0 0 0 -0.6567 -0.8040 -2.3831 C 0 0 0 0 0 0 -1.0428 0.3990 -1.9762 N 0 0 0 0 0 0 -0.8209 0.6721 -0.6704 C 0 0 0 0 0 0 -0.1830 -0.2921 0.1622 C 0 0 0 0 0 0 0.1652 -1.4980 -0.3607 N 0 0 0 0 0 0 -0.0852 -1.7657 -1.6501 N 0 0 0 0 0 0 0.1648 -0.0937 1.5865 C 0 0 0 0 0 0 0.8084 1.0867 2.0266 C 0 0 0 0 0 0 1.1221 1.2795 3.3861 C 0 0 0 0 0 0 0.8038 0.2859 4.3296 C 0 0 0 0 0 0 0.1770 -0.9006 3.9080 C 0 0 0 0 0 0 -0.1354 -1.0868 2.5477 C 0 0 0 0 0 0 -1.3193 1.9888 -0.2199 C 0 0 0 0 0 0 -2.1143 2.1122 0.9425 C 0 0 0 0 0 0 -2.5858 3.3683 1.3701 C 0 0 0 0 0 0 -2.2735 4.5246 0.6327 C 0 0 0 0 0 0 -1.4911 4.4196 -0.5322 C 0 0 0 0 0 0 -1.0212 3.1600 -0.9535 C 0 0 0 0 0 0 -8.0268 4.2819 4.1179 H 0 0 0 0 0 0 -6.4917 4.4908 4.9708 H 0 0 0 0 0 0 -6.7601 5.3064 3.4304 H 0 0 0 0 0 0 -6.6675 4.0392 1.2795 H 0 0 0 0 0 0 -5.7514 2.0771 0.0863 H 0 0 0 0 0 0 -5.0996 0.0982 3.8773 H 0 0 0 0 0 0 -5.9997 2.0468 5.0501 H 0 0 0 0 0 0 -5.0391 -1.7756 2.3398 H 0 0 0 0 0 0 -3.5204 -0.8815 2.5329 H 0 0 0 0 0 0 -4.5789 -1.3209 -0.8649 H 0 0 0 0 0 0 -2.3632 -3.1080 -1.0817 H 0 0 0 0 0 0 -2.0471 -3.4579 -5.7534 H 0 0 0 0 0 0 -3.5221 -3.9170 -4.9078 H 0 0 0 0 0 0 -3.3611 -2.2978 -5.5812 H 0 0 0 0 0 0 1.0643 1.8605 1.3170 H 0 0 0 0 0 0 1.6093 2.1901 3.7036 H 0 0 0 0 0 0 1.0464 0.4303 5.3727 H 0 0 0 0 0 0 -0.0610 -1.6727 4.6255 H 0 0 0 0 0 0 -0.6082 -2.0084 2.2394 H 0 0 0 0 0 0 -2.3710 1.2337 1.5160 H 0 0 0 0 0 0 -3.1975 3.4397 2.2587 H 0 0 0 0 0 0 -2.6400 5.4883 0.9560 H 0 0 0 0 0 0 -1.2554 5.3035 -1.1071 H 0 0 0 0 0 0 -0.4287 3.0863 -1.8544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 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 18 1 0 0 0 16 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 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 32 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02117893 > 16_R_19_14_18_17 > -5.97405 > 0.000127895 > 1 > 16_R_19_14_18_17 $$$$ ZINC02117896 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 11.4027 2.2720 -3.4386 C 0 0 0 0 0 0 10.0363 1.9904 -2.8488 C 0 0 0 0 0 0 8.8722 2.2812 -3.5869 C 0 0 0 0 0 0 7.6036 2.0157 -3.0372 C 0 0 0 0 0 0 7.4763 1.4576 -1.7498 C 0 0 0 0 0 0 8.6510 1.1651 -1.0127 C 0 0 0 0 0 0 9.9211 1.4302 -1.5613 C 0 0 0 0 0 0 6.1967 1.2321 -1.2934 O 0 0 0 0 0 0 6.0344 0.6685 0.0067 C 0 0 0 0 0 0 4.5445 0.5022 0.3184 C 0 0 0 0 0 0 4.1797 0.0320 1.3963 O 0 0 0 0 0 0 3.6692 0.8833 -0.6155 N 0 0 0 0 0 0 2.2923 0.7646 -0.3844 N 0 0 0 0 0 0 1.4179 1.1693 -1.3102 C 0 0 0 0 0 0 1.7972 1.6341 -2.3860 O 0 0 0 0 0 0 -0.0800 1.0232 -1.0020 C 0 0 2 0 0 0 -0.3658 0.0895 -1.4854 H 0 0 0 0 0 0 -0.9009 2.1668 -1.6292 C 0 0 0 0 0 0 -0.4273 0.8822 0.7883 S 0 0 0 0 0 0 -2.0484 0.1611 0.7976 C 0 0 0 0 0 0 -2.8735 0.6285 1.7279 N 0 0 0 0 0 0 -4.1066 0.0734 1.7477 C 0 0 0 0 0 0 -4.4385 -0.9584 0.8245 C 0 0 0 0 0 0 -3.5163 -1.3615 -0.0882 N 0 0 0 0 0 0 -2.3016 -0.7948 -0.1026 N 0 0 0 0 0 0 -5.7305 -1.6734 0.7750 C 0 0 0 0 0 0 -6.2896 -2.2549 1.9365 C 0 0 0 0 0 0 -7.5269 -2.9259 1.8864 C 0 0 0 0 0 0 -8.2218 -3.0308 0.6676 C 0 0 0 0 0 0 -7.6750 -2.4657 -0.4990 C 0 0 0 0 0 0 -6.4382 -1.7941 -0.4431 C 0 0 0 0 0 0 -5.0267 0.6346 2.7596 C 0 0 0 0 0 0 -6.3381 1.0376 2.4168 C 0 0 0 0 0 0 -7.2124 1.5635 3.3881 C 0 0 0 0 0 0 -6.7824 1.7015 4.7206 C 0 0 0 0 0 0 -5.4771 1.3159 5.0768 C 0 0 0 0 0 0 -4.6082 0.7887 4.1013 C 0 0 0 0 0 0 11.3642 3.1191 -4.1241 H 0 0 0 0 0 0 12.1245 2.5067 -2.6557 H 0 0 0 0 0 0 11.7618 1.4013 -3.9878 H 0 0 0 0 0 0 8.9449 2.7079 -4.5768 H 0 0 0 0 0 0 6.7164 2.2424 -3.6102 H 0 0 0 0 0 0 8.6086 0.7363 -0.0235 H 0 0 0 0 0 0 10.8071 1.2000 -0.9873 H 0 0 0 0 0 0 6.4761 1.3161 0.7654 H 0 0 0 0 0 0 6.5111 -0.3110 0.0643 H 0 0 0 0 0 0 3.8822 1.2822 -1.5226 H 0 0 0 0 0 0 2.0851 0.3958 0.5367 H 0 0 0 0 0 0 -1.9701 2.0122 -1.4870 H 0 0 0 0 0 0 -0.6390 3.1288 -1.1873 H 0 0 0 0 0 0 -0.7282 2.2388 -2.7040 H 0 0 0 0 0 0 -5.7676 -2.1860 2.8803 H 0 0 0 0 0 0 -7.9412 -3.3621 2.7840 H 0 0 0 0 0 0 -9.1700 -3.5476 0.6267 H 0 0 0 0 0 0 -8.2020 -2.5492 -1.4386 H 0 0 0 0 0 0 -6.0262 -1.3671 -1.3468 H 0 0 0 0 0 0 -6.6818 0.9408 1.3970 H 0 0 0 0 0 0 -8.2127 1.8626 3.1093 H 0 0 0 0 0 0 -7.4505 2.1072 5.4669 H 0 0 0 0 0 0 -5.1394 1.4268 6.0973 H 0 0 0 0 0 0 -3.6049 0.5005 4.3817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 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 18 1 0 0 0 16 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 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 32 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02117896 > 16_S_19_14_18_17 > 5.54828 > 0.000119778 > 1 > 16_S_19_14_18_17 $$$$ ZINC02121121 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -0.9615 6.9043 0.0565 C 0 0 0 0 0 0 -0.3851 6.2172 1.2969 C 0 0 0 0 0 0 0.7201 5.4211 0.9096 O 0 0 0 0 0 0 1.3121 4.6112 1.8107 C 0 0 0 0 0 0 0.9906 4.6126 3.0015 O 0 0 0 0 0 0 2.3775 3.7480 1.2021 C 0 0 0 0 0 0 3.2826 3.0558 1.9486 C 0 0 0 0 0 0 4.2629 2.2745 1.3265 N 0 0 0 0 0 0 4.4193 2.2345 0.0412 C 0 0 0 0 0 0 3.6750 3.0182 -0.8326 N 0 0 0 0 0 0 4.0147 2.9830 -2.1375 C 0 0 0 0 0 0 3.5014 3.7208 -2.9830 O 0 0 0 0 0 0 5.0683 2.0178 -2.4188 C 0 0 0 0 0 0 5.4901 1.7724 -3.6797 C 0 0 0 0 0 0 6.5212 0.8309 -4.1652 C 0 0 0 0 0 0 7.6117 0.4085 -3.3694 C 0 0 0 0 0 0 8.5391 -0.5323 -3.8549 C 0 0 0 0 0 0 8.3904 -1.0622 -5.1481 C 0 0 0 0 0 0 7.3158 -0.6453 -5.9537 C 0 0 0 0 0 0 6.3761 0.2916 -5.4672 C 0 0 0 0 0 0 5.3416 0.7287 -6.2615 O 0 0 0 0 0 0 4.4801 -0.2746 -6.7876 C 0 0 0 0 0 0 3.5882 -0.9107 -5.7357 C 0 0 0 0 0 0 3.6657 -2.2950 -5.4771 C 0 0 0 0 0 0 2.7910 -2.8901 -4.5459 C 0 0 0 0 0 0 1.8254 -2.1146 -3.8673 C 0 0 0 0 0 0 1.7668 -0.7252 -4.1167 C 0 0 0 0 0 0 2.6445 -0.1247 -5.0421 C 0 0 0 0 0 0 0.8714 -2.7631 -2.8992 C 0 0 0 0 0 0 -0.0147 -2.0601 -2.3630 O 0 0 0 0 0 0 5.5715 1.2479 -0.9158 S 0 0 0 0 0 0 2.4529 3.6913 -0.3356 C 0 0 1 0 0 0 2.5672 4.7275 -0.6578 H 0 0 0 0 0 0 1.1905 3.1343 -1.0123 C 0 0 0 0 0 0 0.4498 3.9534 -1.8930 C 0 0 0 0 0 0 -0.6679 3.4410 -2.5762 C 0 0 0 0 0 0 -1.0471 2.1004 -2.3878 C 0 0 0 0 0 0 -0.3167 1.2772 -1.5117 C 0 0 0 0 0 0 0.8056 1.7850 -0.8139 C 0 0 0 0 0 0 1.5481 1.0261 0.0633 O 0 0 0 0 0 0 1.5429 -0.3834 -0.1193 C 0 0 0 0 0 0 3.3466 3.0303 3.4688 C 0 0 0 0 0 0 -1.3023 6.1673 -0.6715 H 0 0 0 0 0 0 -1.8125 7.5317 0.3204 H 0 0 0 0 0 0 -0.2141 7.5337 -0.4265 H 0 0 0 0 0 0 -1.1476 5.5931 1.7658 H 0 0 0 0 0 0 -0.0668 6.9581 2.0315 H 0 0 0 0 0 0 5.0223 2.3499 -4.4658 H 0 0 0 0 0 0 7.7653 0.8105 -2.3820 H 0 0 0 0 0 0 9.3650 -0.8455 -3.2331 H 0 0 0 0 0 0 9.1015 -1.7824 -5.5248 H 0 0 0 0 0 0 7.2243 -1.0418 -6.9530 H 0 0 0 0 0 0 3.8328 0.2037 -7.5228 H 0 0 0 0 0 0 5.0304 -1.0383 -7.3367 H 0 0 0 0 0 0 4.3852 -2.9102 -5.9950 H 0 0 0 0 0 0 2.8390 -3.9520 -4.3497 H 0 0 0 0 0 0 1.0328 -0.1278 -3.5950 H 0 0 0 0 0 0 2.5807 0.9377 -5.2254 H 0 0 0 0 0 0 0.7533 4.9751 -2.0651 H 0 0 0 0 0 0 -1.2219 4.0680 -3.2586 H 0 0 0 0 0 0 -1.8911 1.6878 -2.9208 H 0 0 0 0 0 0 -0.6297 0.2476 -1.4018 H 0 0 0 0 0 0 1.8359 -0.6414 -1.1362 H 0 0 0 0 0 0 2.2717 -0.8357 0.5523 H 0 0 0 0 0 0 0.5730 -0.8277 0.1061 H 0 0 0 0 0 0 2.4428 2.5776 3.8781 H 0 0 0 0 0 0 4.1965 2.4452 3.8214 H 0 0 0 0 0 0 3.4467 4.0383 3.8712 H 0 0 0 0 0 0 1.0008 -3.9829 -2.6538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 9 31 1 0 0 0 9 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 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 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 69 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 63 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 42 66 1 0 0 0 42 67 1 0 0 0 42 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC02121121 > 32_S_10_6_34_33 > 26.9505 > 8.45653e-05 > 1 > 32_S_10_6_34_33 $$$$ ZINC02121124 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -1.2241 5.6034 3.3316 C 0 0 0 0 0 0 -0.7605 4.2707 2.7384 C 0 0 0 0 0 0 -0.3106 3.4310 3.7865 O 0 0 0 0 0 0 0.1371 2.1940 3.4956 C 0 0 0 0 0 0 0.1550 1.7342 2.3536 O 0 0 0 0 0 0 0.6073 1.4433 4.6942 C 0 0 0 0 0 0 -0.0299 1.4652 5.8943 C 0 0 0 0 0 0 0.4740 0.7250 6.9667 N 0 0 0 0 0 0 1.5079 -0.0496 6.8686 C 0 0 0 0 0 0 2.2337 -0.2078 5.6906 N 0 0 0 0 0 0 3.2962 -1.0438 5.7319 C 0 0 0 0 0 0 4.0079 -1.2854 4.7575 O 0 0 0 0 0 0 3.4984 -1.6306 7.0492 C 0 0 0 0 0 0 4.4843 -2.5194 7.3010 C 0 0 0 0 0 0 4.8320 -3.1587 8.5849 C 0 0 0 0 0 0 4.7399 -2.4588 9.8095 C 0 0 0 0 0 0 5.0597 -3.0897 11.0251 C 0 0 0 0 0 0 5.4746 -4.4321 11.0269 C 0 0 0 0 0 0 5.5717 -5.1392 9.8145 C 0 0 0 0 0 0 5.2518 -4.5117 8.5834 C 0 0 0 0 0 0 5.3199 -5.1520 7.3627 O 0 0 0 0 0 0 5.7492 -6.5081 7.3225 C 0 0 0 0 0 0 5.7891 -7.0817 5.9173 C 0 0 0 0 0 0 6.0907 -8.4483 5.7412 C 0 0 0 0 0 0 6.1436 -9.0040 4.4475 C 0 0 0 0 0 0 5.8978 -8.2035 3.3111 C 0 0 0 0 0 0 5.5966 -6.8354 3.4915 C 0 0 0 0 0 0 5.5427 -6.2751 4.7846 C 0 0 0 0 0 0 5.9582 -8.8012 1.9302 C 0 0 0 0 0 0 5.7387 -8.0626 0.9441 O 0 0 0 0 0 0 2.2529 -1.0577 8.1512 S 0 0 0 0 0 0 1.8802 0.6102 4.5013 C 0 0 2 0 0 0 1.6149 -0.1220 3.7377 H 0 0 0 0 0 0 3.0592 1.4479 3.9851 C 0 0 0 0 0 0 3.5687 2.4854 4.7977 C 0 0 0 0 0 0 4.6606 3.2604 4.3664 C 0 0 0 0 0 0 5.2520 3.0013 3.1170 C 0 0 0 0 0 0 4.7525 1.9677 2.3025 C 0 0 0 0 0 0 3.6576 1.1805 2.7297 C 0 0 0 0 0 0 3.1460 0.1699 1.9514 O 0 0 0 0 0 0 4.0956 -0.6531 1.2894 C 0 0 0 0 0 0 -1.3175 2.2172 6.2009 C 0 0 0 0 0 0 -0.4088 6.1014 3.8567 H 0 0 0 0 0 0 -2.0395 5.4534 4.0395 H 0 0 0 0 0 0 -1.5778 6.2736 2.5483 H 0 0 0 0 0 0 -1.5808 3.7898 2.2034 H 0 0 0 0 0 0 0.0474 4.4350 2.0236 H 0 0 0 0 0 0 5.1460 -2.7784 6.4838 H 0 0 0 0 0 0 4.4443 -1.4215 9.8251 H 0 0 0 0 0 0 4.9907 -2.5422 11.9537 H 0 0 0 0 0 0 5.7219 -4.9216 11.9575 H 0 0 0 0 0 0 5.8942 -6.1679 9.8564 H 0 0 0 0 0 0 6.7518 -6.5932 7.7444 H 0 0 0 0 0 0 5.0754 -7.1264 7.9175 H 0 0 0 0 0 0 6.2844 -9.0792 6.5950 H 0 0 0 0 0 0 6.3745 -10.0507 4.3081 H 0 0 0 0 0 0 5.4089 -6.2227 2.6210 H 0 0 0 0 0 0 5.3123 -5.2258 4.8940 H 0 0 0 0 0 0 3.1199 2.6875 5.7592 H 0 0 0 0 0 0 5.0454 4.0512 4.9936 H 0 0 0 0 0 0 6.0902 3.5933 2.7806 H 0 0 0 0 0 0 5.2141 1.7897 1.3435 H 0 0 0 0 0 0 3.6118 -1.5769 0.9725 H 0 0 0 0 0 0 4.4928 -0.1661 0.3989 H 0 0 0 0 0 0 4.9222 -0.9241 1.9487 H 0 0 0 0 0 0 -2.0565 2.0673 5.4132 H 0 0 0 0 0 0 -1.7615 1.8731 7.1359 H 0 0 0 0 0 0 -1.1217 3.2852 6.2987 H 0 0 0 0 0 0 6.2275 -10.0185 1.8154 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 9 31 1 0 0 0 9 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 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 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 69 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 63 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 42 66 1 0 0 0 42 67 1 0 0 0 42 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC02121124 > 32_R_10_6_34_33 > 38.8179 > 0.000103655 > 1 > 32_R_10_6_34_33 $$$$ ZINC02121155 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -4.6527 9.4594 2.4348 C 0 0 0 0 0 0 -3.6432 8.5447 2.0365 O 0 0 0 0 0 0 -3.5150 8.2655 0.6923 C 0 0 0 0 0 0 -4.5382 8.5342 -0.2517 C 0 0 0 0 0 0 -4.3676 8.2075 -1.6101 C 0 0 0 0 0 0 -3.1758 7.6024 -2.0444 C 0 0 0 0 0 0 -2.1547 7.3290 -1.1178 C 0 0 0 0 0 0 -2.3126 7.6612 0.2463 C 0 0 0 0 0 0 -1.1657 7.3529 1.2176 C 0 0 1 0 0 0 -1.3867 7.8315 2.1715 H 0 0 0 0 0 0 -1.0728 5.8644 1.5503 C 0 0 0 0 0 0 0.0964 5.2012 1.4297 C 0 0 0 0 0 0 0.2094 3.7768 1.8127 C 0 0 0 0 0 0 1.4695 3.1398 1.9012 C 0 0 0 0 0 0 1.5700 1.7915 2.2941 C 0 0 0 0 0 0 0.4088 1.0620 2.6063 C 0 0 0 0 0 0 -0.8509 1.6831 2.5234 C 0 0 0 0 0 0 -0.9535 3.0345 2.1314 C 0 0 0 0 0 0 -2.3267 3.6731 2.0197 C 0 0 0 0 0 0 -2.3239 5.2089 2.1211 C 0 0 0 0 0 0 1.2265 5.8539 0.9308 N 0 0 0 0 0 0 1.2435 7.1187 0.6542 C 0 0 0 0 0 0 0.1336 7.9461 0.8154 N 0 0 0 0 0 0 0.2895 9.2530 0.5103 C 0 0 0 0 0 0 -0.6051 10.0909 0.6447 O 0 0 0 0 0 0 1.6277 9.5623 0.0277 C 0 0 0 0 0 0 1.9775 10.8034 -0.3775 C 0 0 0 0 0 0 3.2907 11.2777 -0.8489 C 0 0 0 0 0 0 3.3242 12.2764 -1.8440 C 0 0 0 0 0 0 4.5530 12.7439 -2.3468 C 0 0 0 0 0 0 5.7635 12.2154 -1.8607 C 0 0 0 0 0 0 5.7517 11.2130 -0.8611 C 0 0 0 0 0 0 4.5135 10.7573 -0.3682 C 0 0 0 0 0 0 6.8802 10.6394 -0.3214 O 0 0 0 0 0 0 8.1542 11.0584 -0.8128 C 0 0 0 0 0 0 9.3144 10.3163 -0.1374 C 0 0 0 0 0 0 9.0542 9.4178 0.6943 O 0 0 0 0 0 0 2.6041 8.0969 0.0146 S 0 0 0 0 0 0 -4.5156 9.7083 3.4870 H 0 0 0 0 0 0 -4.5977 10.3891 1.8664 H 0 0 0 0 0 0 -5.6471 9.0254 2.3262 H 0 0 0 0 0 0 -5.4710 8.9871 0.0448 H 0 0 0 0 0 0 -5.1543 8.4194 -2.3190 H 0 0 0 0 0 0 -3.0430 7.3487 -3.0862 H 0 0 0 0 0 0 -1.2417 6.8609 -1.4566 H 0 0 0 0 0 0 2.3734 3.6858 1.6722 H 0 0 0 0 0 0 2.5406 1.3215 2.3568 H 0 0 0 0 0 0 0.4852 0.0273 2.9071 H 0 0 0 0 0 0 -1.7399 1.1164 2.7582 H 0 0 0 0 0 0 -2.7271 3.3857 1.0467 H 0 0 0 0 0 0 -3.0001 3.2526 2.7672 H 0 0 0 0 0 0 -3.2276 5.5986 1.6539 H 0 0 0 0 0 0 -2.3704 5.5031 3.1698 H 0 0 0 0 0 0 1.2261 11.5786 -0.3083 H 0 0 0 0 0 0 2.4030 12.6858 -2.2320 H 0 0 0 0 0 0 4.5704 13.5079 -3.1093 H 0 0 0 0 0 0 6.6903 12.5931 -2.2650 H 0 0 0 0 0 0 4.5331 10.0088 0.4085 H 0 0 0 0 0 0 8.2240 10.8753 -1.8855 H 0 0 0 0 0 0 8.2930 12.1255 -0.6367 H 0 0 0 0 0 0 10.4659 10.6684 -0.4783 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02121155 > 9_R_23_8_11_10 > 30.4164 > 6.22073e-05 > 1 > 9_R_23_8_11_10 $$$$ ZINC02121160 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -6.3630 2.3186 -3.6181 C 0 0 0 0 0 0 -6.7989 2.1055 -2.2851 O 0 0 0 0 0 0 -7.4900 0.9486 -1.9913 C 0 0 0 0 0 0 -7.8438 -0.0197 -2.9643 C 0 0 0 0 0 0 -8.5521 -1.1792 -2.5969 C 0 0 0 0 0 0 -8.9156 -1.3875 -1.2550 C 0 0 0 0 0 0 -8.5714 -0.4333 -0.2812 C 0 0 0 0 0 0 -7.8614 0.7333 -0.6408 C 0 0 0 0 0 0 -7.5008 1.7629 0.4378 C 0 0 2 0 0 0 -7.7834 1.3229 1.3949 H 0 0 0 0 0 0 -8.3479 3.0300 0.3428 C 0 0 0 0 0 0 -7.7725 4.2502 0.3544 C 0 0 0 0 0 0 -8.5902 5.4778 0.2430 C 0 0 0 0 0 0 -7.9909 6.7390 0.0165 C 0 0 0 0 0 0 -8.7786 7.8984 -0.1158 C 0 0 0 0 0 0 -10.1794 7.8104 -0.0254 C 0 0 0 0 0 0 -10.7890 6.5625 0.1996 C 0 0 0 0 0 0 -10.0013 5.3994 0.3320 C 0 0 0 0 0 0 -10.6809 4.0699 0.6109 C 0 0 0 0 0 0 -9.8516 2.8358 0.2122 C 0 0 0 0 0 0 -6.3845 4.3723 0.4580 N 0 0 0 0 0 0 -5.5928 3.3502 0.5404 C 0 0 0 0 0 0 -6.0492 2.0332 0.5809 N 0 0 0 0 0 0 -5.1172 1.0609 0.6756 C 0 0 0 0 0 0 -5.3966 -0.1368 0.7736 O 0 0 0 0 0 0 -3.7581 1.5823 0.6874 C 0 0 0 0 0 0 -2.6770 0.7714 0.7082 C 0 0 0 0 0 0 -1.2517 1.1422 0.7630 C 0 0 0 0 0 0 -0.3216 0.3227 0.0908 C 0 0 0 0 0 0 1.0480 0.6469 0.0900 C 0 0 0 0 0 0 1.5031 1.7973 0.7611 C 0 0 0 0 0 0 0.5859 2.6330 1.4429 C 0 0 0 0 0 0 -0.7811 2.2937 1.4339 C 0 0 0 0 0 0 0.9355 3.7733 2.1295 O 0 0 0 0 0 0 2.3114 4.1568 2.1491 C 0 0 0 0 0 0 2.5477 5.4512 2.9377 C 0 0 0 0 0 0 1.5672 6.0292 3.4585 O 0 0 0 0 0 0 -3.8005 3.3411 0.6135 S 0 0 0 0 0 0 -5.8134 3.2586 -3.6677 H 0 0 0 0 0 0 -5.6911 1.5257 -3.9494 H 0 0 0 0 0 0 -7.2063 2.3929 -4.3056 H 0 0 0 0 0 0 -7.5812 0.1028 -4.0033 H 0 0 0 0 0 0 -8.8120 -1.9122 -3.3462 H 0 0 0 0 0 0 -9.4521 -2.2809 -0.9703 H 0 0 0 0 0 0 -8.8454 -0.6063 0.7490 H 0 0 0 0 0 0 -6.9165 6.8246 -0.0609 H 0 0 0 0 0 0 -8.3038 8.8534 -0.2867 H 0 0 0 0 0 0 -10.7843 8.6998 -0.1247 H 0 0 0 0 0 0 -11.8646 6.5020 0.2767 H 0 0 0 0 0 0 -11.6557 4.0356 0.1233 H 0 0 0 0 0 0 -10.8711 4.0360 1.6843 H 0 0 0 0 0 0 -10.0394 2.6004 -0.8360 H 0 0 0 0 0 0 -10.1771 1.9700 0.7891 H 0 0 0 0 0 0 -2.8575 -0.2947 0.7384 H 0 0 0 0 0 0 -0.6573 -0.5593 -0.4347 H 0 0 0 0 0 0 1.7537 0.0150 -0.4278 H 0 0 0 0 0 0 2.5589 2.0206 0.7432 H 0 0 0 0 0 0 -1.4559 2.9352 1.9789 H 0 0 0 0 0 0 2.9143 3.3729 2.6083 H 0 0 0 0 0 0 2.6726 4.3172 1.1328 H 0 0 0 0 0 0 3.7333 5.8463 3.0044 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02121160 > 9_S_23_8_11_10 > 29.3772 > 0.000129656 > 1 > 9_S_23_8_11_10 $$$$ ZINC02121350 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.2412 3.2701 -1.9718 C 0 0 0 0 0 0 1.4144 2.8019 -1.3268 O 0 0 0 0 0 0 1.3981 1.5549 -0.7363 C 0 0 0 0 0 0 0.2623 0.7073 -0.7253 C 0 0 0 0 0 0 0.3072 -0.5580 -0.1038 C 0 0 0 0 0 0 1.5049 -0.9781 0.5131 C 0 0 0 0 0 0 2.6379 -0.1441 0.5079 C 0 0 0 0 0 0 2.5935 1.1270 -0.1154 C 0 0 0 0 0 0 3.6622 1.9968 -0.1594 O 0 0 0 0 0 0 4.8834 1.6184 0.4648 C 0 0 0 0 0 0 5.9640 2.6790 0.3468 C 0 0 0 0 0 0 5.6944 3.9407 -0.2272 C 0 0 0 0 0 0 6.7141 4.9104 -0.3180 C 0 0 0 0 0 0 8.0134 4.6363 0.1626 C 0 0 0 0 0 0 8.2766 3.3736 0.7366 C 0 0 0 0 0 0 7.2602 2.4016 0.8293 C 0 0 0 0 0 0 9.1012 5.6732 0.0662 C 0 0 0 0 0 0 10.2394 5.3909 0.5043 O 0 0 0 0 0 0 -0.8961 -1.4049 -0.1148 C 0 0 0 0 0 0 -0.9243 -2.5687 0.4299 N 0 0 0 0 0 0 -2.0897 -3.2563 0.3599 N 0 0 0 0 0 0 -2.2745 -4.4904 0.8525 C 0 0 0 0 0 0 -1.3954 -5.1509 1.4049 O 0 0 0 0 0 0 -3.6675 -5.0272 0.6602 C 0 0 0 0 0 0 -4.7528 -4.2323 1.0995 C 0 0 0 0 0 0 -6.0793 -4.6760 0.9605 C 0 0 0 0 0 0 -6.3396 -5.9276 0.3798 C 0 0 0 0 0 0 -5.2761 -6.7396 -0.0608 C 0 0 0 0 0 0 -3.9286 -6.3027 0.0756 C 0 0 0 0 0 0 -2.8979 -7.1569 -0.3959 C 0 0 0 0 0 0 -3.1973 -8.4049 -0.9742 C 0 0 0 0 0 0 -4.5330 -8.8243 -1.0967 C 0 0 0 0 0 0 -5.5699 -7.9914 -0.6409 C 0 0 0 0 0 0 -0.5901 3.3592 -1.2714 H 0 0 0 0 0 0 0.4320 4.2610 -2.3839 H 0 0 0 0 0 0 -0.0460 2.6193 -2.7986 H 0 0 0 0 0 0 -0.6579 1.0180 -1.1937 H 0 0 0 0 0 0 1.5646 -1.9438 0.9957 H 0 0 0 0 0 0 3.5327 -0.5046 0.9909 H 0 0 0 0 0 0 4.7159 1.4296 1.5261 H 0 0 0 0 0 0 5.2616 0.7010 0.0112 H 0 0 0 0 0 0 4.7088 4.1753 -0.6009 H 0 0 0 0 0 0 6.5129 5.8773 -0.7570 H 0 0 0 0 0 0 9.2713 3.1653 1.1046 H 0 0 0 0 0 0 7.4840 1.4438 1.2732 H 0 0 0 0 0 0 -1.7856 -1.0107 -0.6092 H 0 0 0 0 0 0 -2.8563 -2.8019 -0.1097 H 0 0 0 0 0 0 -4.5690 -3.2761 1.5688 H 0 0 0 0 0 0 -6.8970 -4.0605 1.3069 H 0 0 0 0 0 0 -7.3610 -6.2641 0.2781 H 0 0 0 0 0 0 -1.8569 -6.8789 -0.3227 H 0 0 0 0 0 0 -2.3960 -9.0409 -1.3218 H 0 0 0 0 0 0 -4.7614 -9.7829 -1.5392 H 0 0 0 0 0 0 -6.5942 -8.3198 -0.7394 H 0 0 0 0 0 0 8.8316 6.7822 -0.4478 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 19 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 1 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 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 55 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 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 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 33 1 0 0 0 28 29 1 0 0 0 29 30 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 32 33 2 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02121350 > 42.7576 > 8.18494e-05 > 1 $$$$ ZINC02124339 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.9297 3.1374 3.8491 C 0 0 0 0 0 0 1.0812 2.6218 2.7044 C 0 0 0 0 0 0 0.2045 3.3819 2.0132 C 0 0 0 0 0 0 -0.6099 2.7675 0.9252 C 0 0 0 0 0 0 -1.5243 3.3514 0.3402 O 0 0 0 0 0 0 -0.2742 1.3601 0.6006 C 0 0 0 0 0 0 -0.9035 0.6897 -0.4722 C 0 0 0 0 0 0 -0.5644 -0.6443 -0.7707 C 0 0 0 0 0 0 0.4114 -1.3162 -0.0076 C 0 0 0 0 0 0 1.0255 -0.6490 1.0764 C 0 0 0 0 0 0 0.6915 0.6857 1.3803 C 0 0 0 0 0 0 1.3168 1.2934 2.4430 O 0 0 0 0 0 0 0.7072 -2.6241 -0.3035 O 0 0 0 0 0 0 1.9541 -2.9704 -0.6877 C 0 0 0 0 0 0 2.8874 -2.1917 -0.8958 O 0 0 0 0 0 0 2.0427 -4.4931 -0.8859 C 0 0 1 0 0 0 1.3972 -4.9903 -0.1605 H 0 0 0 0 0 0 1.5898 -4.8335 -2.3199 C 0 0 0 0 0 0 1.5922 -6.3185 -2.6401 C 0 0 0 0 0 0 2.5378 -6.8513 -3.5422 C 0 0 0 0 0 0 2.5417 -8.2300 -3.8299 C 0 0 0 0 0 0 1.6009 -9.0807 -3.2181 C 0 0 0 0 0 0 0.6551 -8.5520 -2.3187 C 0 0 0 0 0 0 0.6501 -7.1735 -2.0305 C 0 0 0 0 0 0 3.4124 -4.9586 -0.6884 N 0 0 0 0 0 0 4.0424 -5.0075 0.5334 C 0 0 0 0 0 0 3.5496 -4.6982 1.6166 O 0 0 0 0 0 0 5.2816 -5.4560 0.3499 O 0 0 0 0 0 0 6.1381 -5.5859 1.4721 C 0 0 0 0 0 0 7.4884 -6.1604 1.0896 C 0 0 0 0 0 0 7.5650 -7.3224 0.2929 C 0 0 0 0 0 0 8.8192 -7.8649 -0.0497 C 0 0 0 0 0 0 10.0009 -7.2498 0.4073 C 0 0 0 0 0 0 9.9281 -6.0933 1.2080 C 0 0 0 0 0 0 8.6738 -5.5507 1.5506 C 0 0 0 0 0 0 0.0631 4.7041 2.3817 O 0 0 0 0 0 0 -0.2095 5.6656 1.4414 C 0 0 0 0 0 0 -1.4742 6.2872 1.4156 C 0 0 0 0 0 0 -1.7506 7.2885 0.4641 C 0 0 0 0 0 0 -0.7587 7.6779 -0.4574 C 0 0 0 0 0 0 0.5106 7.0677 -0.4250 C 0 0 0 0 0 0 0.7863 6.0656 0.5259 C 0 0 0 0 0 0 1.2943 3.4961 4.6590 H 0 0 0 0 0 0 2.5761 2.3519 4.2417 H 0 0 0 0 0 0 2.5578 3.9627 3.5130 H 0 0 0 0 0 0 -1.6475 1.1989 -1.0693 H 0 0 0 0 0 0 -1.0517 -1.1513 -1.5909 H 0 0 0 0 0 0 1.7636 -1.1617 1.6767 H 0 0 0 0 0 0 0.5745 -4.4666 -2.4807 H 0 0 0 0 0 0 2.2104 -4.3050 -3.0460 H 0 0 0 0 0 0 3.2641 -6.2082 -4.0182 H 0 0 0 0 0 0 3.2664 -8.6356 -4.5211 H 0 0 0 0 0 0 1.6041 -10.1383 -3.4390 H 0 0 0 0 0 0 -0.0666 -9.2043 -1.8487 H 0 0 0 0 0 0 -0.0775 -6.7768 -1.3370 H 0 0 0 0 0 0 3.9622 -5.2411 -1.4825 H 0 0 0 0 0 0 6.2736 -4.6099 1.9405 H 0 0 0 0 0 0 5.6784 -6.2407 2.2140 H 0 0 0 0 0 0 6.6595 -7.7965 -0.0581 H 0 0 0 0 0 0 8.8741 -8.7531 -0.6626 H 0 0 0 0 0 0 10.9631 -7.6657 0.1446 H 0 0 0 0 0 0 10.8348 -5.6224 1.5598 H 0 0 0 0 0 0 8.6248 -4.6641 2.1662 H 0 0 0 0 0 0 -2.2354 5.9850 2.1195 H 0 0 0 0 0 0 -2.7246 7.7549 0.4406 H 0 0 0 0 0 0 -0.9717 8.4449 -1.1881 H 0 0 0 0 0 0 1.2728 7.3686 -1.1289 H 0 0 0 0 0 0 1.7618 5.6031 0.5532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 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 16 25 1 0 0 0 18 19 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 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC02124339 > 16_R_25_14_18_17 > 5.40963 > 7.59644e-05 > 1 > 16_R_25_14_18_17 $$$$ ZINC02125745 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -5.5554 1.9194 -4.9065 C 0 0 0 0 0 0 -5.4334 2.7739 -3.6425 C 0 0 0 0 0 0 -4.0840 2.7579 -3.2141 O 0 0 0 0 0 0 -3.7569 3.2604 -2.0086 C 0 0 0 0 0 0 -4.5694 3.8118 -1.2662 O 0 0 0 0 0 0 -2.3153 3.0594 -1.6790 C 0 0 0 0 0 0 -1.6419 1.9171 -1.9864 C 0 0 0 0 0 0 -0.2629 1.8414 -1.7653 N 0 0 0 0 0 0 0.4524 2.8617 -1.4169 C 0 0 0 0 0 0 -0.0884 4.1233 -1.1864 N 0 0 0 0 0 0 0.7740 5.1121 -0.8647 C 0 0 0 0 0 0 0.4255 6.2761 -0.6681 O 0 0 0 0 0 0 2.1548 4.6547 -0.7946 C 0 0 0 0 0 0 3.1693 5.4784 -0.4500 C 0 0 0 0 0 0 4.6094 5.1771 -0.3703 C 0 0 0 0 0 0 5.3722 5.8206 0.6273 C 0 0 0 0 0 0 6.7475 5.5526 0.7658 C 0 0 0 0 0 0 7.3765 4.6352 -0.0942 C 0 0 0 0 0 0 6.6276 3.9871 -1.0947 C 0 0 0 0 0 0 5.2515 4.2563 -1.2296 C 0 0 0 0 0 0 8.7083 4.3833 0.0481 O 0 0 0 0 0 0 2.2243 2.9316 -1.1460 S 0 0 0 0 0 0 -1.5639 4.2867 -1.1461 C 0 0 2 0 0 0 -1.7676 5.0756 -1.8709 H 0 0 0 0 0 0 -2.0571 4.7454 0.2335 C 0 0 0 0 0 0 -1.7778 3.9391 1.3569 C 0 0 0 0 0 0 -2.2035 4.3326 2.6351 C 0 0 0 0 0 0 -2.9036 5.5398 2.8016 C 0 0 0 0 0 0 -3.1991 6.3668 1.6886 C 0 0 0 0 0 0 -2.7886 5.9495 0.3927 C 0 0 0 0 0 0 -3.0528 6.6986 -0.7320 O 0 0 0 0 0 0 -4.4051 7.0914 -0.9223 C 0 0 0 0 0 0 -3.8570 7.5748 1.8090 O 0 0 0 0 0 0 -4.2050 8.0377 3.1048 C 0 0 0 0 0 0 -2.2607 0.6526 -2.4380 C 0 0 0 0 0 0 -3.2946 0.0471 -1.6899 C 0 0 0 0 0 0 -3.8813 -1.1524 -2.1386 C 0 0 0 0 0 0 -3.4316 -1.7544 -3.3300 C 0 0 0 0 0 0 -2.3915 -1.1599 -4.0710 C 0 0 0 0 0 0 -1.8043 0.0400 -3.6239 C 0 0 0 0 0 0 -6.5845 1.8994 -5.2646 H 0 0 0 0 0 0 -4.9279 2.3120 -5.7067 H 0 0 0 0 0 0 -5.2467 0.8916 -4.7115 H 0 0 0 0 0 0 -6.0811 2.3741 -2.8606 H 0 0 0 0 0 0 -5.7464 3.8001 -3.8388 H 0 0 0 0 0 0 2.9211 6.5125 -0.2476 H 0 0 0 0 0 0 4.9027 6.5238 1.3000 H 0 0 0 0 0 0 7.3203 6.0510 1.5344 H 0 0 0 0 0 0 7.0965 3.2844 -1.7673 H 0 0 0 0 0 0 4.7038 3.7633 -2.0173 H 0 0 0 0 0 0 9.0477 3.7599 -0.5747 H 0 0 0 0 0 0 -1.2368 3.0115 1.2397 H 0 0 0 0 0 0 -1.9870 3.7116 3.4921 H 0 0 0 0 0 0 -3.2011 5.8106 3.8020 H 0 0 0 0 0 0 -4.6308 7.0929 -1.9882 H 0 0 0 0 0 0 -5.1121 6.4160 -0.4372 H 0 0 0 0 0 0 -4.5704 8.1022 -0.5496 H 0 0 0 0 0 0 -4.6848 9.0125 3.0196 H 0 0 0 0 0 0 -4.9120 7.3649 3.5917 H 0 0 0 0 0 0 -3.3235 8.1592 3.7357 H 0 0 0 0 0 0 -3.6407 0.5021 -0.7730 H 0 0 0 0 0 0 -4.6746 -1.6114 -1.5667 H 0 0 0 0 0 0 -3.8808 -2.6754 -3.6728 H 0 0 0 0 0 0 -2.0423 -1.6243 -4.9817 H 0 0 0 0 0 0 -1.0062 0.4952 -4.1922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 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 9 22 1 0 0 0 9 10 1 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 2 0 0 0 13 22 1 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 23 24 1 0 0 0 23 25 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 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC02125745 > 23_R_10_6_25_24 > 30.7349 > 9.37672e-05 > 1 > 23_R_10_6_25_24 $$$$ ZINC02131322 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.6324 3.5454 -0.3525 C 0 0 0 0 0 0 -1.1049 2.3774 0.5050 C 0 0 0 0 0 0 -2.0633 1.1873 0.3373 C 0 0 0 0 0 0 -1.0289 2.7051 2.0128 C 0 0 0 0 0 0 0.1138 1.8409 -0.0256 O 0 0 0 0 0 0 1.3450 2.4443 0.1285 C 0 0 0 0 0 0 1.5778 3.7147 0.5051 C 0 0 0 0 0 0 2.3790 1.5767 -0.1565 N 0 0 0 0 0 0 2.2574 0.1604 -0.4646 C 0 0 2 0 0 0 1.5772 0.0575 -1.3107 H 0 0 0 0 0 0 1.7924 -0.6769 0.6869 C 0 0 0 0 0 0 2.2469 -0.4578 2.0106 C 0 0 0 0 0 0 1.7946 -1.2492 3.0838 C 0 0 0 0 0 0 0.8677 -2.2810 2.8542 C 0 0 0 0 0 0 0.3957 -2.5127 1.5504 C 0 0 0 0 0 0 0.8543 -1.7159 0.4837 C 0 0 0 0 0 0 3.6314 -0.4169 -0.8470 C 0 0 0 0 0 0 4.6924 0.1901 -0.6689 O 0 0 0 0 0 0 3.5076 -1.6458 -1.4006 O 0 0 0 0 0 0 4.6258 -2.3744 -1.7196 C 0 0 0 0 0 0 4.8773 -2.6968 -3.0669 C 0 0 0 0 0 0 6.0016 -3.4696 -3.4142 C 0 0 0 0 0 0 6.8890 -3.9338 -2.4159 C 0 0 0 0 0 0 8.0838 -4.7498 -2.7110 C 0 0 0 0 0 0 8.8300 -5.1924 -1.6771 C 0 0 0 0 0 0 8.5290 -4.8729 -0.2647 C 0 0 0 0 0 0 9.2216 -5.2938 0.6580 O 0 0 0 0 0 0 7.4350 -4.0883 -0.0462 O 0 0 0 0 0 0 6.6227 -3.6318 -1.0603 C 0 0 0 0 0 0 5.4945 -2.8600 -0.7184 C 0 0 0 0 0 0 8.4584 -5.1301 -4.0698 C 0 0 0 0 0 0 8.4614 -6.4336 -4.4167 C 0 0 0 0 0 0 8.8495 -6.8857 -5.7452 C 0 0 0 0 0 0 8.8422 -8.2457 -6.1145 C 0 0 0 0 0 0 9.2275 -8.6174 -7.4175 C 0 0 0 0 0 0 9.6178 -7.6310 -8.3449 C 0 0 0 0 0 0 9.6231 -6.2726 -7.9697 C 0 0 0 0 0 0 9.2385 -5.8957 -6.6675 C 0 0 0 0 0 0 9.2514 -4.5646 -6.3166 O 0 0 0 0 0 0 8.8987 -4.1064 -5.0717 C 0 0 0 0 0 0 8.9429 -2.9068 -4.8074 O 0 0 0 0 0 0 -1.6906 3.2572 -1.4024 H 0 0 0 0 0 0 -2.6342 3.8378 -0.0376 H 0 0 0 0 0 0 -1.0140 4.4371 -0.3023 H 0 0 0 0 0 0 -1.7100 0.3198 0.8967 H 0 0 0 0 0 0 -3.0677 1.4234 0.6894 H 0 0 0 0 0 0 -2.1399 0.8866 -0.7080 H 0 0 0 0 0 0 -0.4398 3.5887 2.2423 H 0 0 0 0 0 0 -2.0231 2.8844 2.4222 H 0 0 0 0 0 0 -0.5935 1.8713 2.5651 H 0 0 0 0 0 0 2.5901 4.0797 0.5961 H 0 0 0 0 0 0 0.8043 4.4267 0.7295 H 0 0 0 0 0 0 3.3420 1.8873 -0.1177 H 0 0 0 0 0 0 2.9533 0.3359 2.2069 H 0 0 0 0 0 0 2.1576 -1.0604 4.0836 H 0 0 0 0 0 0 0.5170 -2.8887 3.6756 H 0 0 0 0 0 0 -0.3213 -3.2997 1.3672 H 0 0 0 0 0 0 0.4757 -1.9033 -0.5106 H 0 0 0 0 0 0 4.2081 -2.3453 -3.8389 H 0 0 0 0 0 0 6.1702 -3.6942 -4.4562 H 0 0 0 0 0 0 9.7045 -5.8009 -1.8542 H 0 0 0 0 0 0 5.2970 -2.6364 0.3201 H 0 0 0 0 0 0 8.1644 -7.1887 -3.7036 H 0 0 0 0 0 0 8.5434 -9.0048 -5.4059 H 0 0 0 0 0 0 9.2241 -9.6591 -7.7060 H 0 0 0 0 0 0 9.9140 -7.9153 -9.3445 H 0 0 0 0 0 0 9.9235 -5.5169 -8.6811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 51 1 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 55 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 57 1 0 0 0 16 58 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 30 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 62 1 0 0 0 31 40 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 M END > ZINC02131322 > 9_R_8_17_11_10 > 30.2619 > 0.000120225 > 1 > 9_R_8_17_11_10 $$$$ ZINC02137145 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 13.3219 -4.0100 -3.9182 C 0 0 0 0 0 0 13.9115 -4.9155 -3.1229 C 0 0 0 0 0 0 13.4082 -5.3146 -1.7489 C 0 0 0 0 0 0 13.2039 -6.7519 -1.5049 N 0 0 0 0 0 0 12.5345 -7.5182 -2.5703 C 0 0 0 0 0 0 11.2012 -6.9844 -3.0620 C 0 0 0 0 0 0 10.9155 -6.7209 -4.3459 C 0 0 0 0 0 0 13.0532 -7.2937 0.1356 S 0 0 0 0 0 0 13.9648 -6.4791 0.9524 O 0 0 0 0 0 0 13.1557 -8.7602 0.1277 O 0 0 0 0 0 0 11.3689 -6.8401 0.5489 C 0 0 0 0 0 0 10.3292 -7.7742 0.3796 C 0 0 0 0 0 0 9.0043 -7.4073 0.6887 C 0 0 0 0 0 0 8.7222 -6.1149 1.1930 C 0 0 0 0 0 0 9.7704 -5.1810 1.3439 C 0 0 0 0 0 0 11.0952 -5.5457 1.0309 C 0 0 0 0 0 0 7.3949 -5.6871 1.4700 N 0 0 0 0 0 0 6.4499 -6.2837 2.2516 C 0 0 0 0 0 0 6.7216 -7.6395 3.2006 S 0 0 0 0 0 0 5.2951 -5.5732 2.1099 N 0 0 0 0 0 0 4.0909 -5.6750 2.7134 C 0 0 0 0 0 0 3.7921 -6.3959 3.6627 O 0 0 0 0 0 0 3.0813 -4.6990 2.1778 C 0 0 0 0 0 0 2.1754 -4.0717 3.0587 C 0 0 0 0 0 0 1.2184 -3.1607 2.5706 C 0 0 0 0 0 0 1.1348 -2.8633 1.1925 C 0 0 0 0 0 0 2.0316 -3.5088 0.3126 C 0 0 0 0 0 0 2.9916 -4.4210 0.7940 C 0 0 0 0 0 0 0.1292 -1.9113 0.6833 C 0 0 0 0 0 0 0.4650 -0.9649 -0.3116 C 0 0 0 0 0 0 -0.4936 -0.0549 -0.7989 C 0 0 0 0 0 0 -1.8073 -0.0801 -0.2962 C 0 0 0 0 0 0 -2.1577 -1.0164 0.6937 C 0 0 0 0 0 0 -1.1949 -1.9233 1.1781 C 0 0 0 0 0 0 12.4186 -3.4995 -3.6181 H 0 0 0 0 0 0 13.7373 -3.7679 -4.8856 H 0 0 0 0 0 0 14.8163 -5.4051 -3.4549 H 0 0 0 0 0 0 12.4792 -4.7863 -1.5330 H 0 0 0 0 0 0 14.1404 -4.9430 -1.0307 H 0 0 0 0 0 0 13.2200 -7.6030 -3.4142 H 0 0 0 0 0 0 12.3779 -8.5433 -2.2325 H 0 0 0 0 0 0 10.4416 -6.8220 -2.3119 H 0 0 0 0 0 0 9.9444 -6.3478 -4.6361 H 0 0 0 0 0 0 11.6476 -6.8727 -5.1262 H 0 0 0 0 0 0 10.5546 -8.7649 0.0119 H 0 0 0 0 0 0 8.2114 -8.1287 0.5494 H 0 0 0 0 0 0 9.5719 -4.1867 1.7171 H 0 0 0 0 0 0 11.9072 -4.8447 1.1602 H 0 0 0 0 0 0 7.1845 -4.7656 1.1245 H 0 0 0 0 0 0 5.3004 -4.8343 1.4320 H 0 0 0 0 0 0 2.2153 -4.2895 4.1177 H 0 0 0 0 0 0 0.5439 -2.6836 3.2672 H 0 0 0 0 0 0 1.9687 -3.3178 -0.7492 H 0 0 0 0 0 0 3.6379 -4.9185 0.0854 H 0 0 0 0 0 0 1.4713 -0.9262 -0.7017 H 0 0 0 0 0 0 -0.2198 0.6642 -1.5574 H 0 0 0 0 0 0 -2.5446 0.6167 -0.6686 H 0 0 0 0 0 0 -3.1659 -1.0415 1.0813 H 0 0 0 0 0 0 -1.4827 -2.6421 1.9316 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 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 8 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 7 44 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 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 20 1 0 0 0 20 21 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 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02137145 > 17.2164 > 0.000115044 > 1 $$$$ ZINC02150037 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -0.1794 -1.3007 3.0654 C 0 0 0 0 0 0 -1.5611 -1.4803 3.6798 C 0 0 0 0 0 0 -2.6444 -0.7274 3.1693 C 0 0 0 0 0 0 -3.9368 -0.9141 3.7032 C 0 0 0 0 0 0 -4.1456 -1.8157 4.7609 C 0 0 0 0 0 0 -3.0651 -2.5499 5.2958 C 0 0 0 0 0 0 -1.7717 -2.3934 4.7433 C 0 0 0 0 0 0 -0.7074 -3.1327 5.2174 O 0 0 0 0 0 0 -0.8196 -4.0715 6.2001 C 0 0 0 0 0 0 0.1434 -4.7360 6.5746 O 0 0 0 0 0 0 -2.1635 -4.2360 6.7912 C 0 0 0 0 0 0 -3.2295 -3.5094 6.4030 C 0 0 0 0 0 0 -4.5326 -3.7681 7.0389 C 0 0 0 0 0 0 -5.1986 -2.7336 7.7299 C 0 0 0 0 0 0 -6.4408 -2.9831 8.3453 C 0 0 0 0 0 0 -7.0170 -4.2666 8.2751 C 0 0 0 0 0 0 -6.3505 -5.3021 7.5910 C 0 0 0 0 0 0 -5.1080 -5.0550 6.9748 C 0 0 0 0 0 0 -2.4400 0.1315 2.1163 O 0 0 0 0 0 0 -2.6279 1.4618 2.2646 C 0 0 0 0 0 0 -3.0135 2.0234 3.2903 O 0 0 0 0 0 0 -2.2541 2.2192 0.9825 C 0 0 2 0 0 0 -2.5888 3.2457 1.1353 H 0 0 0 0 0 0 -2.9819 1.7281 -0.2923 C 0 0 0 0 0 0 -2.7556 2.5487 -1.5280 C 0 0 0 0 0 0 -3.3160 3.7545 -1.7754 C 0 0 0 0 0 0 -2.8760 4.2283 -2.9951 N 0 0 0 0 0 0 -3.1707 5.1156 -3.3770 H 0 0 0 0 0 0 -2.0090 3.3454 -3.6035 C 0 0 0 0 0 0 -1.9201 2.2510 -2.6899 C 0 0 0 0 0 0 -1.0930 1.1675 -3.0699 C 0 0 0 0 0 0 -0.3816 1.1782 -4.2871 C 0 0 0 0 0 0 -0.4857 2.2773 -5.1618 C 0 0 0 0 0 0 -1.3062 3.3683 -4.8211 C 0 0 0 0 0 0 -0.8016 2.3339 0.8304 N 0 0 0 0 0 0 0.0756 1.3745 0.3713 C 0 0 0 0 0 0 -0.2057 0.2219 0.0522 O 0 0 0 0 0 0 1.3087 1.9217 0.3461 O 0 0 0 0 0 0 2.4858 1.2401 -0.1076 C 0 0 0 0 0 0 2.3756 0.8453 -1.5962 C 0 0 0 0 0 0 3.6021 2.2873 0.0448 C 0 0 0 0 0 0 2.8185 0.0248 0.7846 C 0 0 0 0 0 0 0.0831 -0.2435 3.0299 H 0 0 0 0 0 0 0.6067 -1.8120 3.6192 H 0 0 0 0 0 0 -0.1755 -1.6844 2.0450 H 0 0 0 0 0 0 -4.7723 -0.3584 3.3027 H 0 0 0 0 0 0 -5.1458 -1.9390 5.1482 H 0 0 0 0 0 0 -2.2601 -4.9679 7.5794 H 0 0 0 0 0 0 -4.7570 -1.7489 7.7904 H 0 0 0 0 0 0 -6.9504 -2.1900 8.8733 H 0 0 0 0 0 0 -7.9698 -4.4575 8.7480 H 0 0 0 0 0 0 -6.7925 -6.2867 7.5387 H 0 0 0 0 0 0 -4.6030 -5.8527 6.4490 H 0 0 0 0 0 0 -2.7221 0.6934 -0.5173 H 0 0 0 0 0 0 -4.0559 1.7183 -0.1025 H 0 0 0 0 0 0 -3.9955 4.2578 -1.1020 H 0 0 0 0 0 0 -1.0052 0.3164 -2.4108 H 0 0 0 0 0 0 0.2445 0.3372 -4.5483 H 0 0 0 0 0 0 0.0595 2.2808 -6.0942 H 0 0 0 0 0 0 -1.3942 4.2112 -5.4900 H 0 0 0 0 0 0 -0.3731 3.2151 1.0620 H 0 0 0 0 0 0 2.1034 1.7016 -2.2144 H 0 0 0 0 0 0 3.3214 0.4540 -1.9716 H 0 0 0 0 0 0 1.6251 0.0722 -1.7611 H 0 0 0 0 0 0 3.7036 2.6116 1.0811 H 0 0 0 0 0 0 4.5675 1.8910 -0.2716 H 0 0 0 0 0 0 3.3982 3.1742 -0.5565 H 0 0 0 0 0 0 2.0781 -0.7696 0.6898 H 0 0 0 0 0 0 3.7824 -0.4080 0.5158 H 0 0 0 0 0 0 2.8656 0.3062 1.8370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 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 46 1 0 0 0 5 6 2 0 0 0 5 47 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 48 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 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 52 1 0 0 0 18 53 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 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 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 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC02150037 > 22_S_35_20_24_23 > -9.33072 > 0.000104148 > 1 > 22_S_35_20_24_23 $$$$ ZINC02152481 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 2.4996 2.0773 3.2095 C 0 0 0 0 0 0 1.2914 1.3879 2.9233 O 0 0 0 0 0 0 1.3750 0.1052 2.4290 C 0 0 0 0 0 0 0.1591 -0.5624 2.1839 C 0 0 0 0 0 0 0.1447 -1.8762 1.6785 C 0 0 0 0 0 0 1.3569 -2.5429 1.4090 C 0 0 0 0 0 0 2.5797 -1.8838 1.6498 C 0 0 0 0 0 0 2.5910 -0.5694 2.1565 C 0 0 0 0 0 0 1.3434 -3.9544 0.8574 C 0 0 0 0 0 0 1.2643 -3.9648 -0.6760 C 0 0 0 0 0 0 1.2402 -5.3294 -1.1949 N 0 0 0 0 0 0 1.1531 -5.6264 -2.5014 C 0 0 0 0 0 0 1.0922 -4.7319 -3.3445 O 0 0 0 0 0 0 1.1339 -7.0641 -2.8474 C 0 0 0 0 0 0 1.2002 -8.0081 -1.8825 C 0 0 0 0 0 0 1.1665 -9.4138 -2.2280 C 0 0 0 0 0 0 1.0851 -9.8067 -3.5110 C 0 0 0 0 0 0 1.0244 -11.1519 -3.8716 N 0 0 0 0 0 0 1.0569 -12.0755 -2.9605 C 0 0 0 0 0 0 0.9998 -13.4954 -3.2658 C 0 0 0 0 0 0 1.0369 -14.4297 -2.2961 C 0 0 0 0 0 0 1.1355 -14.0526 -0.9068 C 0 0 0 0 0 0 1.1890 -12.7487 -0.5914 C 0 0 0 0 0 0 1.1526 -11.7289 -1.5733 N 0 0 0 0 0 0 1.2077 -10.4220 -1.1623 C 0 0 0 0 0 0 1.2858 -10.0909 0.0232 O 0 0 0 0 0 0 1.0330 -8.8451 -4.5338 N 0 0 0 0 0 0 1.0407 -7.5073 -4.2201 C 0 0 0 0 0 0 0.9806 -5.6116 -4.9288 H 0 0 0 0 0 0 0.9673 -9.2796 -5.9540 C 0 0 0 0 0 0 -0.4831 -9.3495 -6.4601 C 0 0 0 0 0 0 -0.5418 -9.4823 -7.9676 C 0 0 0 0 0 0 -1.0617 -8.4362 -8.7582 C 0 0 0 0 0 0 -1.1046 -8.5601 -10.1609 C 0 0 0 0 0 0 -0.6276 -9.7349 -10.7928 C 0 0 0 0 0 0 -0.1150 -10.7749 -9.9937 C 0 0 0 0 0 0 -0.0732 -10.6563 -8.5919 C 0 0 0 0 0 0 -0.6281 -9.9406 -12.1541 O 0 0 0 0 0 0 -1.1922 -8.9379 -12.9871 C 0 0 0 0 0 0 2.2647 3.0662 3.6031 H 0 0 0 0 0 0 3.0884 1.5540 3.9640 H 0 0 0 0 0 0 3.1023 2.2153 2.3109 H 0 0 0 0 0 0 -0.7728 -0.0560 2.3898 H 0 0 0 0 0 0 -0.8030 -2.3635 1.5014 H 0 0 0 0 0 0 3.5183 -2.3797 1.4490 H 0 0 0 0 0 0 3.5467 -0.0987 2.3287 H 0 0 0 0 0 0 2.2403 -4.4745 1.1974 H 0 0 0 0 0 0 0.4946 -4.4886 1.2872 H 0 0 0 0 0 0 0.3683 -3.4341 -1.0047 H 0 0 0 0 0 0 2.1183 -3.4293 -1.0959 H 0 0 0 0 0 0 1.2899 -6.0717 -0.5147 H 0 0 0 0 0 0 1.2721 -7.7571 -0.8334 H 0 0 0 0 0 0 0.9258 -13.8417 -4.2864 H 0 0 0 0 0 0 0.9925 -15.4778 -2.5592 H 0 0 0 0 0 0 1.1658 -14.8083 -0.1323 H 0 0 0 0 0 0 1.2636 -12.4226 0.4385 H 0 0 0 0 0 0 1.5470 -8.5919 -6.5680 H 0 0 0 0 0 0 1.4605 -10.2401 -6.1050 H 0 0 0 0 0 0 -0.9854 -10.2152 -6.0246 H 0 0 0 0 0 0 -1.0555 -8.4768 -6.1428 H 0 0 0 0 0 0 -1.4432 -7.5332 -8.3044 H 0 0 0 0 0 0 -1.5125 -7.7413 -10.7344 H 0 0 0 0 0 0 0.2445 -11.6767 -10.4689 H 0 0 0 0 0 0 0.3179 -11.4773 -8.0083 H 0 0 0 0 0 0 -2.2431 -8.7665 -12.7500 H 0 0 0 0 0 0 -0.6445 -7.9981 -12.9069 H 0 0 0 0 0 0 -1.1384 -9.2619 -14.0265 H 0 0 0 0 0 0 0.9616 -6.5975 -5.2221 N 0 3 0 0 0 0 0.9018 -6.8123 -6.2072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 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 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 68 2 0 0 0 29 68 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02152481 > 76.2932 > 8.88516e-05 > 1 $$$$ ZINC02154335 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 7.9053 7.0144 -2.1402 C 0 0 0 0 0 0 6.4417 6.6667 -1.9625 C 0 0 0 0 0 0 5.6238 6.4461 -3.0902 C 0 0 0 0 0 0 4.2624 6.1245 -2.9251 C 0 0 0 0 0 0 3.7164 6.0229 -1.6296 C 0 0 0 0 0 0 4.5284 6.2525 -0.5030 C 0 0 0 0 0 0 5.8897 6.5718 -0.6682 C 0 0 0 0 0 0 2.0211 5.6006 -1.3933 S 0 0 0 0 0 0 1.5849 4.4396 -2.7334 C 0 0 0 0 0 0 0.3892 3.5357 -2.4266 C 0 0 0 0 0 0 -0.0190 2.7622 -3.2895 O 0 0 0 0 0 0 -0.1372 3.6372 -1.1967 N 0 0 0 0 0 0 -1.2042 2.8930 -0.6290 C 0 0 0 0 0 0 -2.3435 2.5384 -1.3858 C 0 0 0 0 0 0 -3.4081 1.8423 -0.7846 C 0 0 0 0 0 0 -3.3537 1.4991 0.5848 C 0 0 0 0 0 0 -2.2114 1.8463 1.3372 C 0 0 0 0 0 0 -1.1405 2.5555 0.7438 C 0 0 0 0 0 0 0.0490 2.8738 1.4538 N 0 0 0 0 0 0 0.2472 3.0250 2.7723 C 0 0 0 0 0 0 -0.6511 3.0114 3.6094 O 0 0 0 0 0 0 1.6936 3.2450 3.2325 C 0 0 0 0 0 0 2.9090 3.6108 1.9139 S 0 0 0 0 0 0 3.0975 2.2000 0.8615 C 0 0 0 0 0 0 3.6859 2.3795 -0.4046 C 0 0 0 0 0 0 3.8009 1.2952 -1.2944 C 0 0 0 0 0 0 3.3327 0.0207 -0.9170 C 0 0 0 0 0 0 2.7652 -0.1658 0.3601 C 0 0 0 0 0 0 2.6508 0.9194 1.2503 C 0 0 0 0 0 0 3.4467 -1.1441 -1.8784 C 0 0 0 0 0 0 -4.4532 0.7365 1.2416 C 0 0 0 0 0 0 -4.2063 -0.1453 2.0651 O 0 0 0 0 0 0 -5.8594 1.0678 0.8634 C 0 0 0 0 0 0 -6.2446 2.3817 0.5032 C 0 0 0 0 0 0 -7.5815 2.6657 0.1612 C 0 0 0 0 0 0 -8.5478 1.6424 0.1851 C 0 0 0 0 0 0 -8.1786 0.3361 0.5572 C 0 0 0 0 0 0 -6.8417 0.0519 0.8991 C 0 0 0 0 0 0 8.4982 6.6433 -1.3037 H 0 0 0 0 0 0 8.3034 6.5738 -3.0548 H 0 0 0 0 0 0 8.0307 8.0959 -2.1969 H 0 0 0 0 0 0 6.0358 6.5253 -4.0860 H 0 0 0 0 0 0 3.6465 5.9656 -3.7970 H 0 0 0 0 0 0 4.1098 6.1755 0.4903 H 0 0 0 0 0 0 6.5054 6.7432 0.2031 H 0 0 0 0 0 0 2.4405 3.7949 -2.9357 H 0 0 0 0 0 0 1.3818 5.0002 -3.6459 H 0 0 0 0 0 0 0.3342 4.2966 -0.5928 H 0 0 0 0 0 0 -2.4123 2.7977 -2.4327 H 0 0 0 0 0 0 -4.2639 1.5672 -1.3853 H 0 0 0 0 0 0 -2.1680 1.5461 2.3749 H 0 0 0 0 0 0 0.8815 2.9880 0.8943 H 0 0 0 0 0 0 1.6944 4.0853 3.9273 H 0 0 0 0 0 0 2.0221 2.3786 3.8059 H 0 0 0 0 0 0 4.0453 3.3539 -0.6998 H 0 0 0 0 0 0 4.2473 1.4468 -2.2668 H 0 0 0 0 0 0 2.4107 -1.1412 0.6618 H 0 0 0 0 0 0 2.2094 0.7494 2.2197 H 0 0 0 0 0 0 3.2915 -0.8137 -2.9060 H 0 0 0 0 0 0 4.4361 -1.5965 -1.8077 H 0 0 0 0 0 0 2.7021 -1.9096 -1.6577 H 0 0 0 0 0 0 -5.5191 3.1832 0.4941 H 0 0 0 0 0 0 -7.8670 3.6709 -0.1142 H 0 0 0 0 0 0 -9.5737 1.8609 -0.0747 H 0 0 0 0 0 0 -8.9213 -0.4485 0.5846 H 0 0 0 0 0 0 -6.5685 -0.9534 1.1901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 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 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 31 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02154335 > 3.39221 > 6.50467e-05 > 1 $$$$ ZINC02166433 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.6840 -0.5213 -3.6638 C 0 0 0 0 0 0 2.0323 -1.8260 -2.9674 C 0 0 0 0 0 0 1.0705 -2.8576 -2.9214 C 0 0 0 0 0 0 1.3627 -4.0776 -2.2830 C 0 0 0 0 0 0 2.6226 -4.2754 -1.6891 C 0 0 0 0 0 0 3.5871 -3.2520 -1.7318 C 0 0 0 0 0 0 3.2991 -2.0232 -2.3620 C 0 0 0 0 0 0 4.2433 -1.0632 -2.3903 N 0 0 0 0 0 0 5.0537 -0.9346 -3.6015 C 0 0 0 0 0 0 6.4464 -1.5647 -3.5192 C 0 0 0 0 0 0 6.7122 -2.5477 -4.2095 O 0 0 0 0 0 0 7.3219 -0.9832 -2.6874 N 0 0 0 0 0 0 8.5823 -1.4224 -2.4668 N 0 0 0 0 0 0 9.2362 -0.8467 -1.5222 C 0 0 0 0 0 0 10.6154 -1.2269 -1.1793 C 0 0 0 0 0 0 11.2969 -2.2540 -1.8706 C 0 0 0 0 0 0 12.6178 -2.5990 -1.5230 C 0 0 0 0 0 0 13.2835 -1.9197 -0.4730 C 0 0 0 0 0 0 12.5996 -0.8974 0.2131 C 0 0 0 0 0 0 11.2789 -0.5520 -0.1336 C 0 0 0 0 0 0 14.5712 -2.1888 -0.0647 O 0 0 0 0 0 0 15.2951 -3.2097 -0.7405 C 0 0 0 0 0 0 16.6904 -3.3938 -0.1699 C 0 0 0 0 0 0 17.7261 -3.8936 -0.9880 C 0 0 0 0 0 0 19.0186 -4.0833 -0.4594 C 0 0 0 0 0 0 19.2801 -3.7803 0.8904 C 0 0 0 0 0 0 18.2482 -3.2897 1.7129 C 0 0 0 0 0 0 16.9556 -3.0998 1.1852 C 0 0 0 0 0 0 20.8621 -4.0133 1.5362 Cl 0 0 0 0 0 0 4.7362 -0.1621 -0.9899 S 0 0 0 0 0 0 5.5225 0.9725 -1.5013 O 0 0 0 0 0 0 5.3500 -1.1389 -0.0805 O 0 0 0 0 0 0 3.1923 0.4258 -0.2969 C 0 0 0 0 0 0 2.4350 -0.4237 0.5330 C 0 0 0 0 0 0 1.2089 0.0289 1.0605 C 0 0 0 0 0 0 0.7489 1.3269 0.7575 C 0 0 0 0 0 0 1.5114 2.1745 -0.0723 C 0 0 0 0 0 0 2.7372 1.7236 -0.6027 C 0 0 0 0 0 0 0.6135 -0.4482 -3.8561 H 0 0 0 0 0 0 1.9692 0.3347 -3.0535 H 0 0 0 0 0 0 2.2051 -0.4527 -4.6184 H 0 0 0 0 0 0 0.1014 -2.7201 -3.3788 H 0 0 0 0 0 0 0.6226 -4.8645 -2.2542 H 0 0 0 0 0 0 2.8544 -5.2132 -1.2055 H 0 0 0 0 0 0 4.5563 -3.4149 -1.2804 H 0 0 0 0 0 0 4.5361 -1.3910 -4.4464 H 0 0 0 0 0 0 5.1599 0.1184 -3.8614 H 0 0 0 0 0 0 7.0113 -0.1966 -2.1277 H 0 0 0 0 0 0 8.7698 -0.0492 -0.9404 H 0 0 0 0 0 0 10.8075 -2.7866 -2.6743 H 0 0 0 0 0 0 13.0943 -3.3906 -2.0802 H 0 0 0 0 0 0 13.0968 -0.3728 1.0158 H 0 0 0 0 0 0 10.7797 0.2359 0.4117 H 0 0 0 0 0 0 14.7700 -4.1624 -0.6552 H 0 0 0 0 0 0 15.3786 -2.9616 -1.7999 H 0 0 0 0 0 0 17.5331 -4.1313 -2.0240 H 0 0 0 0 0 0 19.8113 -4.4624 -1.0876 H 0 0 0 0 0 0 18.4491 -3.0601 2.7490 H 0 0 0 0 0 0 16.1671 -2.7256 1.8225 H 0 0 0 0 0 0 2.7977 -1.4185 0.7505 H 0 0 0 0 0 0 0.6224 -0.6202 1.6950 H 0 0 0 0 0 0 -0.1914 1.6730 1.1635 H 0 0 0 0 0 0 1.1562 3.1692 -0.3014 H 0 0 0 0 0 0 3.3293 2.3627 -1.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 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 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02166433 > -2.46694 > 6.22387e-05 > 1 $$$$ ZINC02174529 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 8.2912 -7.9699 9.1439 C 0 0 0 0 0 0 7.9129 -6.5879 9.6822 C 0 0 0 0 0 0 7.2618 -5.8578 8.6587 O 0 0 0 0 0 0 6.8386 -4.6040 8.9062 C 0 0 0 0 0 0 7.0154 -4.0273 9.9809 O 0 0 0 0 0 0 6.1398 -3.9806 7.7496 C 0 0 0 0 0 0 6.5741 -4.0853 6.4660 C 0 0 0 0 0 0 5.8707 -3.4566 5.4356 N 0 0 0 0 0 0 4.8192 -2.7275 5.6395 C 0 0 0 0 0 0 4.2985 -2.4778 6.9081 N 0 0 0 0 0 0 3.2046 -1.6893 6.9790 C 0 0 0 0 0 0 2.6928 -1.3413 8.0447 O 0 0 0 0 0 0 2.7213 -1.2779 5.6690 C 0 0 0 0 0 0 1.6291 -0.4974 5.5145 C 0 0 0 0 0 0 1.0005 -0.0451 4.2612 C 0 0 0 0 0 0 0.9774 -0.8310 3.0880 C 0 0 0 0 0 0 0.3822 -0.3402 1.9103 C 0 0 0 0 0 0 -0.1991 0.9404 1.8731 C 0 0 0 0 0 0 -0.1781 1.7301 3.0478 C 0 0 0 0 0 0 0.4165 1.2382 4.2265 C 0 0 0 0 0 0 -0.7553 1.3346 0.6780 O 0 0 0 0 0 0 -1.3528 2.6299 0.6041 C 0 0 0 0 0 0 -1.9271 2.9314 -0.7862 C 0 0 0 0 0 0 -1.8381 2.0588 -1.6793 O 0 0 0 0 0 0 3.8011 -1.8922 4.4222 S 0 0 0 0 0 0 4.8840 -3.1667 8.0882 C 0 0 1 0 0 0 5.2707 -2.3328 8.6620 H 0 0 0 0 0 0 3.8466 -3.9658 8.9185 C 0 0 0 0 0 0 3.5804 -3.7019 10.2995 C 0 0 0 0 0 0 4.2545 -2.6990 11.0456 C 0 0 0 0 0 0 3.9564 -2.4712 12.4024 C 0 0 0 0 0 0 2.9761 -3.2396 13.0504 C 0 0 0 0 0 0 2.2977 -4.2405 12.3361 C 0 0 0 0 0 0 2.5956 -4.4728 10.9771 C 0 0 0 0 0 0 1.8959 -5.4874 10.3035 C 0 0 0 0 0 0 2.1653 -5.7548 8.9549 C 0 0 0 0 0 0 3.1363 -5.0037 8.2536 C 0 0 0 0 0 0 3.4393 -5.2419 6.9282 O 0 0 0 0 0 0 2.6460 -6.1626 6.1946 C 0 0 0 0 0 0 7.8259 -4.8237 6.0133 C 0 0 0 0 0 0 7.4055 -8.5202 8.8255 H 0 0 0 0 0 0 8.9609 -7.8858 8.2878 H 0 0 0 0 0 0 8.7958 -8.5595 9.9091 H 0 0 0 0 0 0 8.8054 -6.0528 10.0100 H 0 0 0 0 0 0 7.2517 -6.6857 10.5447 H 0 0 0 0 0 0 1.0987 -0.1990 6.4093 H 0 0 0 0 0 0 1.3921 -1.8261 3.0770 H 0 0 0 0 0 0 0.3624 -0.9475 1.0170 H 0 0 0 0 0 0 -0.6120 2.7181 3.0652 H 0 0 0 0 0 0 0.4251 1.8619 5.1081 H 0 0 0 0 0 0 -0.6145 3.3991 0.8327 H 0 0 0 0 0 0 -2.1673 2.7109 1.3246 H 0 0 0 0 0 0 5.0232 -2.0761 10.6239 H 0 0 0 0 0 0 4.4851 -1.7014 12.9449 H 0 0 0 0 0 0 2.7459 -3.0621 14.0906 H 0 0 0 0 0 0 1.5445 -4.8298 12.8379 H 0 0 0 0 0 0 1.1477 -6.0701 10.8199 H 0 0 0 0 0 0 1.6083 -6.5477 8.4815 H 0 0 0 0 0 0 2.7547 -7.1772 6.5795 H 0 0 0 0 0 0 1.5925 -5.8792 6.2041 H 0 0 0 0 0 0 2.9757 -6.1679 5.1558 H 0 0 0 0 0 0 7.6610 -5.9011 6.0388 H 0 0 0 0 0 0 8.0942 -4.5530 4.9913 H 0 0 0 0 0 0 8.6772 -4.5840 6.6508 H 0 0 0 0 0 0 -2.4570 4.0558 -0.9310 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 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 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 65 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02174529 > 26_S_10_6_28_27 > 44.5078 > 8.7049e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC02176579 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.5009 -5.4299 -2.9019 C 0 0 0 0 0 0 1.5011 -4.2963 -2.8097 C 0 0 0 0 0 0 2.7564 -4.5081 -2.2072 C 0 0 0 0 0 0 3.6839 -3.4541 -2.1240 C 0 0 0 0 0 0 3.3655 -2.1784 -2.6337 C 0 0 0 0 0 0 2.1052 -1.9633 -3.2454 C 0 0 0 0 0 0 1.1800 -3.0253 -3.3266 C 0 0 0 0 0 0 1.7239 -0.6065 -3.8132 C 0 0 0 0 0 0 4.2744 -1.1890 -2.5401 N 0 0 0 0 0 0 5.1012 -0.9038 -3.7129 C 0 0 0 0 0 0 6.5178 -1.4823 -3.6644 C 0 0 0 0 0 0 6.8410 -2.3702 -4.4521 O 0 0 0 0 0 0 7.3497 -0.9615 -2.7516 N 0 0 0 0 0 0 8.6226 -1.3715 -2.5475 N 0 0 0 0 0 0 9.2303 -0.8788 -1.5280 C 0 0 0 0 0 0 10.6166 -1.2394 -1.1926 C 0 0 0 0 0 0 11.3562 -2.1552 -1.9746 C 0 0 0 0 0 0 12.6826 -2.4840 -1.6322 C 0 0 0 0 0 0 13.2955 -1.8999 -0.4963 C 0 0 0 0 0 0 12.5538 -0.9883 0.2800 C 0 0 0 0 0 0 11.2276 -0.6592 -0.0615 C 0 0 0 0 0 0 14.5841 -2.1615 -0.0861 O 0 0 0 0 0 0 15.3646 -3.0726 -0.8498 C 0 0 0 0 0 0 16.7530 -3.2636 -0.2646 C 0 0 0 0 0 0 17.8286 -3.6220 -1.1025 C 0 0 0 0 0 0 19.1155 -3.8170 -0.5619 C 0 0 0 0 0 0 19.3471 -3.6631 0.8252 C 0 0 0 0 0 0 18.2605 -3.3123 1.6601 C 0 0 0 0 0 0 16.9734 -3.1172 1.1207 C 0 0 0 0 0 0 20.6969 -3.8672 1.3909 N 0 3 0 0 0 0 20.8464 -3.7235 2.6003 O 0 0 0 0 0 0 21.6059 -4.1717 0.6249 O 0 5 0 0 0 0 4.7016 -0.4197 -1.0431 S 0 0 0 0 0 0 5.4482 0.7929 -1.4161 O 0 0 0 0 0 0 5.3400 -1.4601 -0.2256 O 0 0 0 0 0 0 3.1211 0.0293 -0.3288 C 0 0 0 0 0 0 2.3822 -0.9343 0.3849 C 0 0 0 0 0 0 1.1282 -0.5896 0.9278 C 0 0 0 0 0 0 0.6219 0.7153 0.7564 C 0 0 0 0 0 0 1.3661 1.6773 0.0427 C 0 0 0 0 0 0 2.6198 1.3344 -0.5030 C 0 0 0 0 0 0 -0.1606 -5.4197 -2.0354 H 0 0 0 0 0 0 -0.1082 -5.3390 -3.8017 H 0 0 0 0 0 0 1.0072 -6.3951 -2.9366 H 0 0 0 0 0 0 3.0183 -5.4784 -1.8108 H 0 0 0 0 0 0 4.6484 -3.6292 -1.6673 H 0 0 0 0 0 0 0.2171 -2.8663 -3.7901 H 0 0 0 0 0 0 0.6544 -0.5478 -4.0149 H 0 0 0 0 0 0 1.9727 0.1923 -3.1156 H 0 0 0 0 0 0 2.2554 -0.4263 -4.7473 H 0 0 0 0 0 0 4.6191 -1.2910 -4.6116 H 0 0 0 0 0 0 5.1676 0.1738 -3.8609 H 0 0 0 0 0 0 6.9938 -0.2546 -2.1176 H 0 0 0 0 0 0 8.7175 -0.1703 -0.8744 H 0 0 0 0 0 0 10.9076 -2.6140 -2.8449 H 0 0 0 0 0 0 13.2042 -3.1889 -2.2606 H 0 0 0 0 0 0 13.0103 -0.5369 1.1487 H 0 0 0 0 0 0 10.6833 0.0425 0.5539 H 0 0 0 0 0 0 14.8779 -4.0485 -0.8836 H 0 0 0 0 0 0 15.4616 -2.7058 -1.8731 H 0 0 0 0 0 0 17.6707 -3.7467 -2.1643 H 0 0 0 0 0 0 19.9305 -4.0875 -1.2180 H 0 0 0 0 0 0 18.4125 -3.1918 2.7232 H 0 0 0 0 0 0 16.1536 -2.8519 1.7736 H 0 0 0 0 0 0 2.7803 -1.9325 0.5014 H 0 0 0 0 0 0 0.5556 -1.3265 1.4728 H 0 0 0 0 0 0 -0.3399 0.9785 1.1739 H 0 0 0 0 0 0 0.9754 2.6767 -0.0859 H 0 0 0 0 0 0 3.1983 2.0617 -1.0539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 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 47 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 15 16 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 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 59 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 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02176579 > 5.24244 > 9.0522e-05 > 1 $$$$ ZINC02177616 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.7107 -8.3297 -2.9041 C 0 0 0 0 0 0 4.0709 -7.0364 -2.4440 C 0 0 0 0 0 0 4.1097 -5.8943 -3.2702 C 0 0 0 0 0 0 3.5122 -4.6925 -2.8438 C 0 0 0 0 0 0 2.8736 -4.6267 -1.5882 C 0 0 0 0 0 0 2.8273 -5.7707 -0.7661 C 0 0 0 0 0 0 3.4254 -6.9724 -1.1918 C 0 0 0 0 0 0 2.2161 -3.3380 -1.1300 C 0 0 0 0 0 0 0.7480 -3.4234 -1.0614 N 0 0 2 0 0 0 0.0590 -3.7450 -2.3254 C 0 0 0 0 0 0 -0.0618 -2.5811 -3.3043 C 0 0 0 0 0 0 0.9436 -2.1500 -3.8676 O 0 0 0 0 0 0 -1.2843 -2.0502 -3.4489 N 0 0 0 0 0 0 -1.5417 -0.9569 -4.2038 N 0 0 0 0 0 0 -2.7037 -0.4206 -4.0999 C 0 0 0 0 0 0 -3.1145 0.8035 -4.8227 C 0 0 0 0 0 0 -4.4915 0.8738 -5.1358 C 0 0 0 0 0 0 -5.0281 1.9707 -5.8302 C 0 0 0 0 0 0 -4.1904 3.0264 -6.2192 C 0 0 0 0 0 0 -2.8179 2.9932 -5.9061 C 0 0 0 0 0 0 -2.2588 1.8883 -5.2007 C 0 0 0 0 0 0 -0.8722 1.9398 -4.8944 C 0 0 0 0 0 0 -0.0734 3.0283 -5.2917 C 0 0 0 0 0 0 -0.6414 4.1005 -5.9982 C 0 0 0 0 0 0 -2.0130 4.0824 -6.3017 C 0 0 0 0 0 0 -0.0767 -2.4010 0.0645 S 0 0 0 0 0 0 0.5771 -2.5891 1.3669 O 0 0 0 0 0 0 -1.5145 -2.6700 -0.1002 O 0 0 0 0 0 0 0.2524 -0.7150 -0.4759 C 0 0 0 0 0 0 -0.8019 0.0761 -0.9738 C 0 0 0 0 0 0 -0.5515 1.3953 -1.3990 C 0 0 0 0 0 0 0.7519 1.9282 -1.3155 C 0 0 0 0 0 0 1.8000 1.1433 -0.7903 C 0 0 0 0 0 0 1.5494 -0.1762 -0.3633 C 0 0 0 0 0 0 1.0288 3.3429 -1.7803 C 0 0 0 0 0 0 5.5609 -8.1326 -3.5577 H 0 0 0 0 0 0 5.0686 -8.9110 -2.0538 H 0 0 0 0 0 0 3.9869 -8.9324 -3.4529 H 0 0 0 0 0 0 4.5939 -5.9348 -4.2353 H 0 0 0 0 0 0 3.5363 -3.8242 -3.4878 H 0 0 0 0 0 0 2.3261 -5.7255 0.1907 H 0 0 0 0 0 0 3.3830 -7.8433 -0.5538 H 0 0 0 0 0 0 2.5132 -2.5091 -1.7738 H 0 0 0 0 0 0 2.6096 -3.1137 -0.1378 H 0 0 0 0 0 0 0.5724 -4.5593 -2.8358 H 0 0 0 0 0 0 -0.9301 -4.1409 -2.0942 H 0 0 0 0 0 0 -2.0517 -2.4148 -2.9025 H 0 0 0 0 0 0 -3.4532 -0.8879 -3.4588 H 0 0 0 0 0 0 -5.1562 0.0690 -4.8551 H 0 0 0 0 0 0 -6.0816 2.0003 -6.0681 H 0 0 0 0 0 0 -4.6088 3.8665 -6.7550 H 0 0 0 0 0 0 -0.3746 1.1567 -4.3455 H 0 0 0 0 0 0 0.9800 3.0345 -5.0515 H 0 0 0 0 0 0 -0.0276 4.9351 -6.3048 H 0 0 0 0 0 0 -2.4450 4.9131 -6.8407 H 0 0 0 0 0 0 -1.7985 -0.3336 -1.0354 H 0 0 0 0 0 0 -1.3618 1.9911 -1.7950 H 0 0 0 0 0 0 2.7978 1.5510 -0.7109 H 0 0 0 0 0 0 2.3446 -0.7723 0.0569 H 0 0 0 0 0 0 1.2540 3.9839 -0.9277 H 0 0 0 0 0 0 1.8815 3.3599 -2.4595 H 0 0 0 0 0 0 0.1714 3.7640 -2.3067 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 45 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 47 1 0 0 0 14 15 2 0 0 0 15 16 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 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 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 55 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02177616 > -6.09751 > 0.000105177 > 1 > 9_R_26_10_8 $$$$ ZINC02178217 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -5.5177 5.3079 -2.7092 C 0 0 0 0 0 0 -6.2545 5.5572 -1.4039 C 0 0 0 0 0 0 -7.0494 6.7144 -1.2742 C 0 0 0 0 0 0 -7.7471 6.9653 -0.0798 C 0 0 0 0 0 0 -7.6445 6.0659 0.9961 C 0 0 0 0 0 0 -6.8494 4.9063 0.8869 C 0 0 0 0 0 0 -6.1671 4.6370 -0.3298 C 0 0 0 0 0 0 -5.3323 3.5026 -0.4843 N 0 0 0 0 0 0 -5.7153 2.2171 -0.5070 C 0 0 0 0 0 0 -6.8536 1.8308 -0.2495 O 0 0 0 0 0 0 -4.6314 1.1976 -0.8627 C 0 0 0 0 0 0 -3.4516 1.8782 -1.2940 O 0 0 0 0 0 0 -2.3609 1.1198 -1.6580 C 0 0 0 0 0 0 -2.3334 -0.2966 -1.6423 C 0 0 0 0 0 0 -1.1710 -0.9878 -2.0326 C 0 0 0 0 0 0 -0.0274 -0.2769 -2.4414 C 0 0 0 0 0 0 -0.0377 1.1359 -2.4629 C 0 0 0 0 0 0 -1.2085 1.8195 -2.0697 C 0 0 0 0 0 0 1.1397 1.9111 -2.8842 C 0 0 0 0 0 0 2.2334 1.3471 -3.2552 N 0 0 0 0 0 0 3.2550 2.1588 -3.6227 N 0 0 0 0 0 0 4.4569 1.7370 -4.0359 C 0 0 0 0 0 0 4.8081 0.5587 -4.1430 O 0 0 0 0 0 0 5.4316 2.8847 -4.3923 C 0 0 0 0 0 0 5.0839 4.0652 -4.3066 O 0 0 0 0 0 0 6.6392 2.4760 -4.7867 N 0 0 0 0 0 0 7.7278 3.3510 -5.1844 C 0 0 0 0 0 0 8.8650 2.5906 -5.8451 C 0 0 0 0 0 0 10.2023 2.9133 -5.5310 C 0 0 0 0 0 0 11.2632 2.2154 -6.1407 C 0 0 0 0 0 0 10.9926 1.1936 -7.0709 C 0 0 0 0 0 0 9.6604 0.8718 -7.3936 C 0 0 0 0 0 0 8.5991 1.5691 -6.7843 C 0 0 0 0 0 0 -6.7400 3.9881 2.0931 C 0 0 0 0 0 0 -5.8133 4.3477 -3.1334 H 0 0 0 0 0 0 -5.7391 6.0800 -3.4462 H 0 0 0 0 0 0 -4.4403 5.2990 -2.5442 H 0 0 0 0 0 0 -7.1325 7.4157 -2.0916 H 0 0 0 0 0 0 -8.3582 7.8513 0.0137 H 0 0 0 0 0 0 -8.1778 6.2747 1.9121 H 0 0 0 0 0 0 -4.3923 3.6597 -0.8148 H 0 0 0 0 0 0 -5.0127 0.5488 -1.6527 H 0 0 0 0 0 0 -4.4269 0.5890 0.0193 H 0 0 0 0 0 0 -3.1888 -0.8798 -1.3361 H 0 0 0 0 0 0 -1.1549 -2.0681 -2.0192 H 0 0 0 0 0 0 0.8575 -0.8237 -2.7381 H 0 0 0 0 0 0 -1.2315 2.8994 -2.0808 H 0 0 0 0 0 0 1.0607 2.9997 -2.8740 H 0 0 0 0 0 0 3.1080 3.1591 -3.5870 H 0 0 0 0 0 0 6.7823 1.4741 -4.7948 H 0 0 0 0 0 0 7.3617 4.1044 -5.8845 H 0 0 0 0 0 0 8.0909 3.8852 -4.3049 H 0 0 0 0 0 0 10.4220 3.6959 -4.8191 H 0 0 0 0 0 0 12.2856 2.4641 -5.8949 H 0 0 0 0 0 0 11.8065 0.6585 -7.5386 H 0 0 0 0 0 0 9.4522 0.0907 -8.1106 H 0 0 0 0 0 0 7.5813 1.3186 -7.0476 H 0 0 0 0 0 0 -5.7255 3.6077 2.2089 H 0 0 0 0 0 0 -7.0012 4.5126 3.0121 H 0 0 0 0 0 0 -7.4186 3.1420 1.9841 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 34 1 0 0 0 7 8 1 0 0 0 8 9 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 11 43 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 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 17 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02178217 > 11.9596 > 6.81275e-05 > 1 $$$$ ZINC02178805 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 8.3651 0.5533 3.7457 C 0 0 0 0 0 0 7.3866 1.2111 2.7951 C 0 0 0 0 0 0 7.5726 1.1028 1.4015 C 0 0 0 0 0 0 6.6610 1.7118 0.5177 C 0 0 0 0 0 0 5.5603 2.4337 1.0221 C 0 0 0 0 0 0 5.3700 2.5361 2.4157 C 0 0 0 0 0 0 6.2813 1.9266 3.2997 C 0 0 0 0 0 0 4.5746 3.0765 0.0641 C 0 0 0 0 0 0 3.8122 2.0945 -0.7272 N 0 0 1 0 0 0 2.9705 1.1568 0.0420 C 0 0 0 0 0 0 1.6611 1.7607 0.5446 C 0 0 0 0 0 0 1.7008 2.6354 1.4065 O 0 0 0 0 0 0 0.5426 1.3075 -0.0464 N 0 0 0 0 0 0 -0.7884 1.8057 0.0189 C 0 0 0 0 0 0 -1.1743 2.9588 0.7445 C 0 0 0 0 0 0 -2.4962 3.4374 0.6767 C 0 0 0 0 0 0 -3.4637 2.7695 -0.1113 C 0 0 0 0 0 0 -3.0829 1.6071 -0.8075 C 0 0 0 0 0 0 -1.7602 1.1300 -0.7475 C 0 0 0 0 0 0 -4.7695 3.1821 -0.2535 O 0 0 0 0 0 0 -5.1473 4.4300 0.3170 C 0 0 0 0 0 0 -6.5878 4.7954 0.0048 C 0 0 0 0 0 0 -7.2323 4.2739 -1.1378 C 0 0 0 0 0 0 -8.5629 4.6338 -1.4286 C 0 0 0 0 0 0 -9.2538 5.5219 -0.5818 C 0 0 0 0 0 0 -8.6126 6.0518 0.5545 C 0 0 0 0 0 0 -7.2819 5.6915 0.8451 C 0 0 0 0 0 0 3.2861 2.5344 -2.3181 S 0 0 0 0 0 0 4.4075 3.2229 -2.9710 O 0 0 0 0 0 0 2.7010 1.3219 -2.9108 O 0 0 0 0 0 0 1.9619 3.7345 -2.0853 C 0 0 0 0 0 0 0.6738 3.4434 -2.5813 C 0 0 0 0 0 0 -0.3873 4.3425 -2.3528 C 0 0 0 0 0 0 -0.1592 5.5316 -1.6341 C 0 0 0 0 0 0 1.1361 5.8411 -1.1732 C 0 0 0 0 0 0 2.2015 4.9463 -1.4056 C 0 0 0 0 0 0 -1.6954 6.7840 -1.2533 Br 0 0 0 0 0 0 8.4269 1.1045 4.6844 H 0 0 0 0 0 0 8.0480 -0.4663 3.9653 H 0 0 0 0 0 0 9.3647 0.5169 3.3115 H 0 0 0 0 0 0 8.4123 0.5513 1.0035 H 0 0 0 0 0 0 6.8016 1.6217 -0.5504 H 0 0 0 0 0 0 4.5202 3.0747 2.8114 H 0 0 0 0 0 0 6.1257 2.0091 4.3658 H 0 0 0 0 0 0 5.1487 3.7175 -0.6062 H 0 0 0 0 0 0 3.8962 3.7329 0.6087 H 0 0 0 0 0 0 3.5213 0.7786 0.9031 H 0 0 0 0 0 0 2.7717 0.2790 -0.5734 H 0 0 0 0 0 0 0.6896 0.5565 -0.7038 H 0 0 0 0 0 0 -0.4754 3.5197 1.3445 H 0 0 0 0 0 0 -2.7366 4.3301 1.2332 H 0 0 0 0 0 0 -3.8147 1.0852 -1.4065 H 0 0 0 0 0 0 -1.5007 0.2469 -1.3129 H 0 0 0 0 0 0 -5.0277 4.3887 1.4008 H 0 0 0 0 0 0 -4.5081 5.2280 -0.0648 H 0 0 0 0 0 0 -6.7066 3.5950 -1.7937 H 0 0 0 0 0 0 -9.0522 4.2288 -2.3026 H 0 0 0 0 0 0 -10.2742 5.7982 -0.8053 H 0 0 0 0 0 0 -9.1409 6.7360 1.2026 H 0 0 0 0 0 0 -6.7947 6.1050 1.7162 H 0 0 0 0 0 0 0.4963 2.5209 -3.1141 H 0 0 0 0 0 0 -1.3825 4.1111 -2.7040 H 0 0 0 0 0 0 1.3065 6.7614 -0.6340 H 0 0 0 0 0 0 3.1948 5.1845 -1.0597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 54 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 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02178805 > -22.2922 > 5.04208e-05 > 1 > 9_S_28_10_8 $$$$ ZINC02179806 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -12.1238 2.1268 0.9780 C 0 0 0 0 0 0 -10.6597 2.5144 0.7651 C 0 0 0 0 0 0 -10.6098 3.8925 0.4300 O 0 0 0 0 0 0 -9.3821 4.4786 0.1966 C 0 0 0 0 0 0 -8.1514 3.7776 0.2595 C 0 0 0 0 0 0 -6.9284 4.4344 0.0098 C 0 0 0 0 0 0 -6.9403 5.8097 -0.3064 C 0 0 0 0 0 0 -8.1556 6.5146 -0.3716 C 0 0 0 0 0 0 -9.3843 5.8560 -0.1211 C 0 0 0 0 0 0 -10.6116 6.4834 -0.1673 O 0 0 0 0 0 0 -10.6579 7.8679 -0.4785 C 0 0 0 0 0 0 -12.1212 8.3148 -0.4598 C 0 0 0 0 0 0 -12.2818 10.0797 -0.8526 S 0 0 0 0 0 0 -13.9722 10.5195 -0.5412 C 0 0 0 0 0 0 -14.9921 9.6224 -0.9226 C 0 0 0 0 0 0 -16.3437 9.9367 -0.6916 C 0 0 0 0 0 0 -16.6870 11.1548 -0.0788 C 0 0 0 0 0 0 -15.6798 12.0645 0.3015 C 0 0 0 0 0 0 -14.3118 11.7552 0.0714 C 0 0 0 0 0 0 -13.3261 12.6923 0.4651 C 0 0 0 0 0 0 -13.6930 13.9083 1.0735 C 0 0 0 0 0 0 -15.0496 14.2047 1.2971 C 0 0 0 0 0 0 -16.0412 13.2840 0.9115 C 0 0 0 0 0 0 -5.6723 3.6710 0.0848 C 0 0 0 0 0 0 -4.5280 4.2145 -0.1323 N 0 0 0 0 0 0 -3.4313 3.4227 -0.0385 N 0 0 0 0 0 0 -2.1713 3.8466 -0.2174 C 0 0 0 0 0 0 -1.8602 5.0184 -0.4286 O 0 0 0 0 0 0 -1.1235 2.7835 -0.0537 C 0 0 0 0 0 0 -1.3643 1.4426 -0.4283 C 0 0 0 0 0 0 -0.3315 0.5049 -0.2620 C 0 0 0 0 0 0 0.8756 0.8184 0.2414 N 0 0 0 0 0 0 1.1100 2.0992 0.5836 C 0 0 0 0 0 0 0.1481 3.1117 0.4541 C 0 0 0 0 0 0 -12.5683 2.7132 1.7825 H 0 0 0 0 0 0 -12.7082 2.3028 0.0746 H 0 0 0 0 0 0 -12.2166 1.0727 1.2390 H 0 0 0 0 0 0 -10.2342 1.9110 -0.0381 H 0 0 0 0 0 0 -10.0937 2.3230 1.6780 H 0 0 0 0 0 0 -8.1288 2.7265 0.5001 H 0 0 0 0 0 0 -6.0161 6.3362 -0.5017 H 0 0 0 0 0 0 -8.1151 7.5645 -0.6171 H 0 0 0 0 0 0 -10.0888 8.4416 0.2547 H 0 0 0 0 0 0 -10.2302 8.0493 -1.4659 H 0 0 0 0 0 0 -12.6911 7.7279 -1.1795 H 0 0 0 0 0 0 -12.5533 8.1306 0.5243 H 0 0 0 0 0 0 -14.7468 8.6893 -1.4054 H 0 0 0 0 0 0 -17.1176 9.2438 -0.9882 H 0 0 0 0 0 0 -17.7276 11.3890 0.0944 H 0 0 0 0 0 0 -12.2766 12.4952 0.3069 H 0 0 0 0 0 0 -12.9298 14.6142 1.3681 H 0 0 0 0 0 0 -15.3298 15.1380 1.7636 H 0 0 0 0 0 0 -17.0809 13.5197 1.0864 H 0 0 0 0 0 0 -5.7372 2.6107 0.3349 H 0 0 0 0 0 0 -3.5813 2.4527 0.1878 H 0 0 0 0 0 0 -2.3013 1.1283 -0.8621 H 0 0 0 0 0 0 -0.4795 -0.5272 -0.5435 H 0 0 0 0 0 0 2.0926 2.3220 0.9727 H 0 0 0 0 0 0 0.3807 4.1301 0.7340 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 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 23 1 0 0 0 18 19 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 2 0 0 0 22 52 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 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 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 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02179806 > -5.11893 > 0.000108923 > 1 $$$$ ZINC02185512 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.7856 -10.7816 -1.1356 C 0 0 0 0 0 0 1.9365 -9.2646 -0.9700 C 0 0 0 0 0 0 0.6791 -8.6075 -0.3812 C 0 0 0 0 0 0 0.8260 -7.0908 -0.2141 C 0 0 0 0 0 0 -0.3816 -6.5824 0.3332 O 0 0 0 0 0 0 -0.4727 -5.2293 0.5760 C 0 0 0 0 0 0 -1.6765 -4.7636 1.1393 C 0 0 0 0 0 0 -1.8602 -3.3964 1.4224 C 0 0 0 0 0 0 -0.8427 -2.4630 1.1335 C 0 0 0 0 0 0 0.3751 -2.9268 0.5838 C 0 0 0 0 0 0 0.5579 -4.2959 0.3031 C 0 0 0 0 0 0 -1.0513 -1.0100 1.4524 C 0 0 0 0 0 0 -1.7139 -0.6779 2.4327 O 0 0 0 0 0 0 -0.5136 -0.1637 0.5571 N 0 0 0 0 0 0 -0.4934 1.2578 0.5487 C 0 0 0 0 0 0 -1.3711 2.0632 1.3146 C 0 0 0 0 0 0 -1.2975 3.4676 1.2374 C 0 0 0 0 0 0 -0.3511 4.0896 0.3981 C 0 0 0 0 0 0 0.5133 3.2894 -0.3783 C 0 0 0 0 0 0 0.4398 1.8847 -0.3049 C 0 0 0 0 0 0 -0.2831 5.5475 0.3332 C 0 0 0 0 0 0 -1.3722 6.2987 0.1375 N 0 0 0 0 0 0 -0.9375 7.6025 0.1150 N 0 0 0 0 0 0 0.3801 7.5400 0.3096 C 0 0 0 0 0 0 0.8428 6.2848 0.4641 N 0 0 0 0 0 0 2.2082 5.8515 0.7165 C 0 0 0 0 0 0 1.4430 8.9422 0.3623 S 0 0 0 0 0 0 0.1852 10.2415 0.1258 C 0 0 0 0 0 0 0.7609 11.6615 0.1147 C 0 0 0 0 0 0 1.9725 11.8409 0.2511 O 0 0 0 0 0 0 -0.2052 12.7857 -0.0672 C 0 0 0 0 0 0 -1.5964 12.5676 -0.2274 C 0 0 0 0 0 0 -2.4754 13.6557 -0.3966 C 0 0 0 0 0 0 -1.9776 14.9718 -0.4081 C 0 0 0 0 0 0 -0.5984 15.2007 -0.2501 C 0 0 0 0 0 0 0.2815 14.1139 -0.0809 C 0 0 0 0 0 0 2.6919 -11.2200 -1.5545 H 0 0 0 0 0 0 1.5955 -11.2670 -0.1777 H 0 0 0 0 0 0 0.9598 -11.0264 -1.8044 H 0 0 0 0 0 0 2.1632 -8.8183 -1.9392 H 0 0 0 0 0 0 2.7931 -9.0569 -0.3272 H 0 0 0 0 0 0 0.4518 -9.0527 0.5882 H 0 0 0 0 0 0 -0.1783 -8.8144 -1.0229 H 0 0 0 0 0 0 1.0251 -6.6295 -1.1828 H 0 0 0 0 0 0 1.6634 -6.8712 0.4503 H 0 0 0 0 0 0 -2.4665 -5.4664 1.3610 H 0 0 0 0 0 0 -2.7890 -3.0613 1.8632 H 0 0 0 0 0 0 1.1875 -2.2428 0.3873 H 0 0 0 0 0 0 1.5025 -4.6073 -0.1155 H 0 0 0 0 0 0 -0.0208 -0.6202 -0.1918 H 0 0 0 0 0 0 -2.1193 1.6310 1.9623 H 0 0 0 0 0 0 -1.9752 4.0726 1.8235 H 0 0 0 0 0 0 1.2297 3.7538 -1.0400 H 0 0 0 0 0 0 1.1115 1.2947 -0.9114 H 0 0 0 0 0 0 2.7468 5.7694 -0.2276 H 0 0 0 0 0 0 2.7195 6.5718 1.3557 H 0 0 0 0 0 0 2.2150 4.8869 1.2238 H 0 0 0 0 0 0 -0.3298 10.0648 -0.8183 H 0 0 0 0 0 0 -0.5511 10.1671 0.9260 H 0 0 0 0 0 0 -2.0172 11.5727 -0.2244 H 0 0 0 0 0 0 -3.5349 13.4805 -0.5180 H 0 0 0 0 0 0 -2.6529 15.8054 -0.5378 H 0 0 0 0 0 0 -0.2132 16.2104 -0.2584 H 0 0 0 0 0 0 1.3392 14.3057 0.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02185512 > 28.4963 > 9.86359e-05 > 1 $$$$ ZINC02186429 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 9.3357 -0.0943 0.1613 C 0 0 0 0 0 0 9.2472 1.4212 -0.0360 C 0 0 0 0 0 0 7.8955 1.8244 0.0921 O 0 0 0 0 0 0 7.5425 3.0912 -0.2040 C 0 0 0 0 0 0 8.3649 3.9488 -0.5342 O 0 0 0 0 0 0 6.0634 3.3085 -0.1165 C 0 0 0 0 0 0 5.5136 4.5370 0.0710 C 0 0 0 0 0 0 4.1263 4.6800 0.1531 N 0 0 0 0 0 0 3.3040 3.6784 0.1494 C 0 0 0 0 0 0 3.7296 2.3576 0.0265 N 0 0 0 0 0 0 2.7811 1.3969 0.0588 C 0 0 0 0 0 0 3.0406 0.1921 0.0001 O 0 0 0 0 0 0 1.4389 1.9391 0.1833 C 0 0 0 0 0 0 0.3406 1.1576 0.2491 C 0 0 0 0 0 0 -1.0362 1.5207 0.3717 C 0 0 0 0 0 0 -2.1531 0.8023 0.7004 C 0 0 0 0 0 0 -3.2263 1.7359 0.7577 C 0 0 0 0 0 0 -2.6853 2.9574 0.4736 C 0 0 0 0 0 0 -1.3630 2.8273 0.1840 O 0 0 0 0 0 0 -3.2549 4.2919 0.3703 C 0 0 0 0 0 0 -4.1570 4.5688 -0.6813 C 0 0 0 0 0 0 -4.7036 5.8553 -0.8394 C 0 0 0 0 0 0 -4.3504 6.8785 0.0570 C 0 0 0 0 0 0 -3.4617 6.6077 1.1145 C 0 0 0 0 0 0 -2.9100 5.3189 1.2997 C 0 0 0 0 0 0 -1.9887 5.0891 2.4852 C 0 0 0 0 0 0 -1.7136 3.9230 2.8504 O 0 0 0 0 0 0 1.5144 3.6972 0.2714 S 0 0 0 0 0 0 5.1574 2.0732 -0.2536 C 0 0 1 0 0 0 5.4573 1.3922 0.5450 H 0 0 0 0 0 0 5.3571 1.3438 -1.5865 C 0 0 0 0 0 0 4.9885 1.9700 -2.7952 C 0 0 0 0 0 0 5.1817 1.3057 -4.0199 C 0 0 0 0 0 0 5.7456 0.0154 -4.0449 C 0 0 0 0 0 0 6.1188 -0.6269 -2.8381 C 0 0 0 0 0 0 5.9139 0.0476 -1.6187 C 0 0 0 0 0 0 6.6835 -1.8820 -2.7690 O 0 0 0 0 0 0 6.8176 -2.6202 -3.9736 C 0 0 0 0 0 0 6.2874 5.8376 0.2287 C 0 0 0 0 0 0 8.7501 -0.6207 -0.5932 H 0 0 0 0 0 0 10.3672 -0.4365 0.0818 H 0 0 0 0 0 0 8.9591 -0.3848 1.1422 H 0 0 0 0 0 0 9.6263 1.6901 -1.0233 H 0 0 0 0 0 0 9.8571 1.9401 0.7046 H 0 0 0 0 0 0 0.4983 0.0899 0.1929 H 0 0 0 0 0 0 -2.1868 -0.2547 0.9129 H 0 0 0 0 0 0 -4.2586 1.5621 1.0137 H 0 0 0 0 0 0 -4.4203 3.7899 -1.3814 H 0 0 0 0 0 0 -5.3863 6.0588 -1.6501 H 0 0 0 0 0 0 -4.7591 7.8703 -0.0569 H 0 0 0 0 0 0 -3.1975 7.3919 1.8100 H 0 0 0 0 0 0 4.5600 2.9626 -2.7846 H 0 0 0 0 0 0 4.8978 1.7889 -4.9431 H 0 0 0 0 0 0 5.8813 -0.4596 -5.0037 H 0 0 0 0 0 0 6.1887 -0.4415 -0.6957 H 0 0 0 0 0 0 5.8511 -2.7771 -4.4546 H 0 0 0 0 0 0 7.4935 -2.1238 -4.6710 H 0 0 0 0 0 0 7.2371 -3.6007 -3.7493 H 0 0 0 0 0 0 6.7927 6.0974 -0.7017 H 0 0 0 0 0 0 5.6237 6.6637 0.4882 H 0 0 0 0 0 0 7.0329 5.7535 1.0198 H 0 0 0 0 0 0 -1.5380 6.0863 3.0911 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 28 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 14 2 0 0 0 13 28 1 0 0 0 14 15 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 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 62 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 55 1 0 0 0 37 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02186429 > 29_S_10_6_31_30 > 8.04396 > 6.32273e-05 > 1 > 29_S_10_6_31_30 $$$$ ZINC02186431 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 8.0321 2.8390 0.7314 C 0 0 0 0 0 0 7.8731 1.3243 0.5756 C 0 0 0 0 0 0 6.4948 1.0112 0.4822 O 0 0 0 0 0 0 6.1123 -0.2450 0.1765 C 0 0 0 0 0 0 6.9199 -1.1670 0.0414 O 0 0 0 0 0 0 4.6288 -0.3682 0.0050 C 0 0 0 0 0 0 3.9752 -1.5556 0.1110 C 0 0 0 0 0 0 2.5878 -1.6105 -0.0452 N 0 0 0 0 0 0 1.8469 -0.5612 -0.2165 C 0 0 0 0 0 0 2.3715 0.7280 -0.2583 N 0 0 0 0 0 0 1.4960 1.7491 -0.3743 C 0 0 0 0 0 0 1.8380 2.9344 -0.3450 O 0 0 0 0 0 0 0.1213 1.2958 -0.4983 C 0 0 0 0 0 0 -0.9119 2.1444 -0.6821 C 0 0 0 0 0 0 -2.3073 1.8708 -0.8247 C 0 0 0 0 0 0 -3.3555 2.6313 -1.2658 C 0 0 0 0 0 0 -4.4930 1.7753 -1.2784 C 0 0 0 0 0 0 -4.0549 0.5520 -0.8576 C 0 0 0 0 0 0 -2.7375 0.6157 -0.5267 O 0 0 0 0 0 0 -4.7258 -0.7223 -0.6519 C 0 0 0 0 0 0 -5.6878 -0.8284 0.3776 C 0 0 0 0 0 0 -6.3334 -2.0514 0.6347 C 0 0 0 0 0 0 -6.0204 -3.1820 -0.1392 C 0 0 0 0 0 0 -5.0721 -3.0817 -1.1747 C 0 0 0 0 0 0 -4.4203 -1.8594 -1.4588 C 0 0 0 0 0 0 -3.4378 -1.8148 -2.6162 C 0 0 0 0 0 0 -3.0680 -0.7133 -3.0841 O 0 0 0 0 0 0 0.0663 -0.4635 -0.4110 S 0 0 0 0 0 0 3.8406 0.9180 -0.2970 C 0 0 2 0 0 0 4.0477 1.5970 0.5321 H 0 0 0 0 0 0 4.2999 1.6062 -1.5864 C 0 0 0 0 0 0 4.0705 0.9906 -2.8343 C 0 0 0 0 0 0 4.4949 1.6195 -4.0184 C 0 0 0 0 0 0 5.1533 2.8632 -3.9638 C 0 0 0 0 0 0 5.3890 3.4948 -2.7172 C 0 0 0 0 0 0 4.9520 2.8568 -1.5399 C 0 0 0 0 0 0 6.0302 4.7056 -2.5691 O 0 0 0 0 0 0 6.3873 5.4173 -3.7440 C 0 0 0 0 0 0 4.6225 -2.8990 0.4140 C 0 0 0 0 0 0 7.6246 3.3648 -0.1328 H 0 0 0 0 0 0 7.5131 3.1990 1.6198 H 0 0 0 0 0 0 9.0833 3.1115 0.8216 H 0 0 0 0 0 0 8.3111 0.8039 1.4283 H 0 0 0 0 0 0 8.3953 0.9865 -0.3210 H 0 0 0 0 0 0 -0.6752 3.1980 -0.7253 H 0 0 0 0 0 0 -3.3026 3.6620 -1.5795 H 0 0 0 0 0 0 -5.5000 1.9963 -1.5924 H 0 0 0 0 0 0 -5.9210 0.0336 0.9848 H 0 0 0 0 0 0 -7.0615 -2.1242 1.4279 H 0 0 0 0 0 0 -6.5052 -4.1265 0.0518 H 0 0 0 0 0 0 -4.8383 -3.9485 -1.7767 H 0 0 0 0 0 0 3.5663 0.0352 -2.8873 H 0 0 0 0 0 0 4.3122 1.1453 -4.9717 H 0 0 0 0 0 0 5.4651 3.3114 -4.8939 H 0 0 0 0 0 0 5.1201 3.3396 -0.5886 H 0 0 0 0 0 0 5.5133 5.6344 -4.3598 H 0 0 0 0 0 0 6.8381 6.3694 -3.4645 H 0 0 0 0 0 0 7.1197 4.8665 -4.3355 H 0 0 0 0 0 0 5.2176 -2.8486 1.3259 H 0 0 0 0 0 0 3.8716 -3.6783 0.5512 H 0 0 0 0 0 0 5.2688 -3.2049 -0.4091 H 0 0 0 0 0 0 -3.0332 -2.8968 -3.0960 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 28 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 14 2 0 0 0 13 28 1 0 0 0 14 15 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 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 62 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 55 1 0 0 0 37 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02186431 > 29_R_10_6_31_30 > 8.02631 > 5.49752e-05 > 1 > 29_R_10_6_31_30 $$$$ ZINC02186608 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.3442 -3.0783 15.3327 C 0 0 0 0 0 0 -3.9299 -2.7799 14.8203 C 0 0 0 0 0 0 -3.8337 -2.8314 13.2888 C 0 0 0 0 0 0 -2.4178 -2.5325 12.7807 C 0 0 0 0 0 0 -2.4075 -2.5981 11.3658 O 0 0 0 0 0 0 -1.2595 -2.3690 10.7014 C 0 0 0 0 0 0 -0.1940 -2.0984 11.2585 O 0 0 0 0 0 0 -1.4105 -2.4762 9.2208 C 0 0 0 0 0 0 -0.2864 -2.2628 8.3927 C 0 0 0 0 0 0 -0.3970 -2.3580 6.9919 C 0 0 0 0 0 0 -1.6319 -2.6735 6.3883 C 0 0 0 0 0 0 -2.7631 -2.8799 7.2132 C 0 0 0 0 0 0 -2.6512 -2.7845 8.6144 C 0 0 0 0 0 0 -1.6592 -2.7384 4.9687 N 0 0 0 0 0 0 -2.6027 -3.2117 4.1353 C 0 0 0 0 0 0 -3.6695 -3.7032 4.4940 O 0 0 0 0 0 0 -2.2960 -3.1267 2.6395 C 0 0 0 0 0 0 -0.6175 -2.5284 2.2336 S 0 0 0 0 0 0 -0.7117 -2.6088 0.4729 C 0 0 0 0 0 0 -1.7865 -2.9750 -0.2293 N 0 0 0 0 0 0 -1.4160 -2.8919 -1.5652 N 0 0 0 0 0 0 -0.1399 -2.4803 -1.5891 C 0 0 0 0 0 0 0.3126 -2.2992 -0.3335 N 0 0 0 0 0 0 1.5942 -1.8732 0.0700 C 0 0 0 0 0 0 1.8627 -0.4970 0.2263 C 0 0 0 0 0 0 3.1437 -0.0730 0.6300 C 0 0 0 0 0 0 4.1553 -1.0218 0.8776 C 0 0 0 0 0 0 3.8872 -2.3961 0.7214 C 0 0 0 0 0 0 2.6072 -2.8234 0.3178 C 0 0 0 0 0 0 0.5928 -2.2785 -2.8405 C 0 0 0 0 0 0 0.2199 -2.4327 -4.1482 C 0 0 0 0 0 0 1.3513 -2.0909 -4.9407 C 0 0 0 0 0 0 2.3369 -1.7514 -4.0585 C 0 0 0 0 0 0 1.8910 -1.8605 -2.7776 O 0 0 0 0 0 0 -5.6732 -4.0732 15.0306 H 0 0 0 0 0 0 -5.3811 -3.0345 16.4217 H 0 0 0 0 0 0 -6.0653 -2.3561 14.9483 H 0 0 0 0 0 0 -3.2314 -3.4964 15.2550 H 0 0 0 0 0 0 -3.6197 -1.7954 15.1735 H 0 0 0 0 0 0 -4.5309 -2.1142 12.8536 H 0 0 0 0 0 0 -4.1422 -3.8163 12.9354 H 0 0 0 0 0 0 -1.7090 -3.2550 13.1884 H 0 0 0 0 0 0 -2.1004 -1.5406 13.1061 H 0 0 0 0 0 0 0.6719 -2.0239 8.8328 H 0 0 0 0 0 0 0.4818 -2.1895 6.3865 H 0 0 0 0 0 0 -3.7330 -3.1078 6.7980 H 0 0 0 0 0 0 -3.5346 -2.9506 9.2139 H 0 0 0 0 0 0 -0.8298 -2.4162 4.4909 H 0 0 0 0 0 0 -3.0339 -2.4692 2.1786 H 0 0 0 0 0 0 -2.4374 -4.1175 2.2062 H 0 0 0 0 0 0 1.0906 0.2346 0.0360 H 0 0 0 0 0 0 3.3506 0.9808 0.7491 H 0 0 0 0 0 0 5.1381 -0.6952 1.1871 H 0 0 0 0 0 0 4.6638 -3.1230 0.9107 H 0 0 0 0 0 0 2.4068 -3.8785 0.1980 H 0 0 0 0 0 0 -0.7561 -2.7546 -4.4824 H 0 0 0 0 0 0 1.4331 -2.0933 -6.0182 H 0 0 0 0 0 0 3.3621 -1.4256 -4.1645 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 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 17 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 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 22 30 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 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 M END > ZINC02186608 > 19.9619 > 7.76509e-05 > 1 $$$$ ZINC02187679 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -1.3694 4.1532 -3.1799 C 0 0 0 0 0 0 -0.3350 3.4035 -2.3602 C 0 0 0 0 0 0 0.4646 2.4246 -2.9862 C 0 0 0 0 0 0 1.4337 1.7177 -2.2516 C 0 0 0 0 0 0 1.6157 1.9873 -0.8765 C 0 0 0 0 0 0 0.8099 2.9628 -0.2467 C 0 0 0 0 0 0 -0.1617 3.6737 -0.9817 C 0 0 0 0 0 0 -1.0053 4.7222 -0.2790 C 0 0 0 0 0 0 2.5973 1.2668 -0.1146 N 0 0 0 0 0 0 2.2030 0.0406 0.3330 C 0 0 0 0 0 0 1.1062 -0.4430 0.0274 O 0 0 0 0 0 0 3.1557 -0.7097 1.1385 C 0 0 0 0 0 0 3.0264 -2.0517 1.2926 C 0 0 0 0 0 0 3.9143 -3.0158 1.8681 C 0 0 0 0 0 0 3.7199 -4.2093 2.5060 C 0 0 0 0 0 0 5.0153 -4.6968 2.8455 C 0 0 0 0 0 0 5.9109 -3.7650 2.3997 C 0 0 0 0 0 0 5.2448 -2.7454 1.7947 O 0 0 0 0 0 0 7.3626 -3.6767 2.4230 C 0 0 0 0 0 0 8.1584 -4.8344 2.5752 C 0 0 0 0 0 0 9.5655 -4.7421 2.5713 C 0 0 0 0 0 0 10.2060 -3.4938 2.4179 C 0 0 0 0 0 0 9.4117 -2.3364 2.2760 C 0 0 0 0 0 0 8.0055 -2.4260 2.2782 C 0 0 0 0 0 0 11.7092 -3.3981 2.4045 C 0 0 0 0 0 0 12.2412 -2.2741 2.2535 O 0 0 0 0 0 0 4.2091 0.0787 1.7688 C 0 0 0 0 0 0 4.7210 -0.2606 2.8397 O 0 0 0 0 0 0 4.5749 1.2248 1.1343 N 0 0 0 0 0 0 3.8449 1.8209 0.1217 C 0 0 0 0 0 0 4.4246 3.1466 -0.7619 S 0 0 0 0 0 0 5.8123 1.7944 1.5918 C 0 0 0 0 0 0 7.0442 1.2396 1.1699 C 0 0 0 0 0 0 8.2586 1.7606 1.6540 C 0 0 0 0 0 0 8.2527 2.8419 2.5553 C 0 0 0 0 0 0 7.0310 3.4003 2.9784 C 0 0 0 0 0 0 5.8127 2.8763 2.5042 C 0 0 0 0 0 0 -2.3685 3.9890 -2.7762 H 0 0 0 0 0 0 -1.1607 5.2231 -3.1701 H 0 0 0 0 0 0 -1.3700 3.8227 -4.2188 H 0 0 0 0 0 0 0.3419 2.2092 -4.0376 H 0 0 0 0 0 0 2.0376 0.9722 -2.7480 H 0 0 0 0 0 0 0.9424 3.1697 0.8052 H 0 0 0 0 0 0 -0.8545 5.7005 -0.7357 H 0 0 0 0 0 0 -2.0631 4.4668 -0.3433 H 0 0 0 0 0 0 -0.7444 4.8031 0.7764 H 0 0 0 0 0 0 2.1867 -2.5197 0.7980 H 0 0 0 0 0 0 2.7666 -4.6748 2.7063 H 0 0 0 0 0 0 5.2737 -5.6102 3.3584 H 0 0 0 0 0 0 7.7033 -5.8069 2.6859 H 0 0 0 0 0 0 10.1748 -5.6280 2.6816 H 0 0 0 0 0 0 9.9002 -1.3785 2.1666 H 0 0 0 0 0 0 7.4271 -1.5194 2.1769 H 0 0 0 0 0 0 7.0705 0.3996 0.4902 H 0 0 0 0 0 0 9.1962 1.3194 1.3435 H 0 0 0 0 0 0 9.1886 3.2322 2.9290 H 0 0 0 0 0 0 7.0303 4.2242 3.6765 H 0 0 0 0 0 0 4.8828 3.3041 2.8478 H 0 0 0 0 0 0 12.3817 -4.4460 2.5404 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 30 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 27 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02187679 > 37.5579 > 9.95814e-05 > 1 $$$$ ZINC02190157 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -5.7790 -12.2359 -2.3207 C 0 0 0 0 0 0 -4.9635 -10.9617 -2.3946 C 0 0 0 0 0 0 -5.0884 -9.9820 -1.3886 C 0 0 0 0 0 0 -4.3318 -8.7960 -1.4589 C 0 0 0 0 0 0 -3.4412 -8.5824 -2.5323 C 0 0 0 0 0 0 -3.3261 -9.5597 -3.5429 C 0 0 0 0 0 0 -4.0823 -10.7462 -3.4738 C 0 0 0 0 0 0 -2.6378 -7.2974 -2.6264 C 0 0 0 0 0 0 -2.3922 -6.7205 -1.3492 O 0 0 0 0 0 0 -1.6785 -5.5441 -1.2888 C 0 0 0 0 0 0 -1.4457 -5.0070 -0.0077 C 0 0 0 0 0 0 -0.7257 -3.8073 0.1536 C 0 0 0 0 0 0 -0.2226 -3.1199 -0.9706 C 0 0 0 0 0 0 -0.4540 -3.6540 -2.2584 C 0 0 0 0 0 0 -1.1745 -4.8540 -2.4187 C 0 0 0 0 0 0 0.5269 -1.8692 -0.7747 C 0 0 0 0 0 0 1.0127 -1.2005 -1.7587 N 0 0 0 0 0 0 1.6838 -0.0673 -1.4490 N 0 0 0 0 0 0 2.1338 0.8228 -2.3445 C 0 0 0 0 0 0 2.0195 0.6816 -3.5613 O 0 0 0 0 0 0 2.8449 2.0595 -1.7885 C 0 0 0 0 0 0 1.9893 2.9733 -1.0283 N 0 0 0 0 0 0 1.6388 4.1484 -1.5878 C 0 0 0 0 0 0 2.6227 5.1038 -1.9170 C 0 0 0 0 0 0 2.2523 6.3358 -2.4868 C 0 0 0 0 0 0 0.8958 6.6266 -2.7405 C 0 0 0 0 0 0 -0.0954 5.6683 -2.4220 C 0 0 0 0 0 0 0.2835 4.4356 -1.8506 C 0 0 0 0 0 0 -1.5644 5.9411 -2.6920 C 0 0 0 0 0 0 0.5225 7.9618 -3.3586 C 0 0 0 0 0 0 1.4249 2.4414 0.5280 S 0 0 0 0 0 0 -0.0053 2.1487 0.3629 O 0 0 0 0 0 0 2.3545 1.3820 0.9527 O 0 0 0 0 0 0 1.6389 3.8867 1.5652 C 0 0 0 0 0 0 2.8665 4.0942 2.2241 C 0 0 0 0 0 0 3.0419 5.2409 3.0251 C 0 0 0 0 0 0 1.9922 6.1729 3.1597 C 0 0 0 0 0 0 0.7662 5.9619 2.4958 C 0 0 0 0 0 0 0.5876 4.8152 1.6959 C 0 0 0 0 0 0 -6.7352 -12.1000 -2.8264 H 0 0 0 0 0 0 -5.2525 -13.0638 -2.7963 H 0 0 0 0 0 0 -5.9741 -12.5135 -1.2844 H 0 0 0 0 0 0 -5.7648 -10.1333 -0.5597 H 0 0 0 0 0 0 -4.4352 -8.0488 -0.6853 H 0 0 0 0 0 0 -2.6555 -9.4022 -4.3750 H 0 0 0 0 0 0 -3.9834 -11.4879 -4.2533 H 0 0 0 0 0 0 -3.1959 -6.5998 -3.2527 H 0 0 0 0 0 0 -1.6891 -7.5132 -3.1207 H 0 0 0 0 0 0 -1.8259 -5.5246 0.8608 H 0 0 0 0 0 0 -0.5639 -3.4196 1.1489 H 0 0 0 0 0 0 -0.0796 -3.1433 -3.1348 H 0 0 0 0 0 0 -1.3255 -5.2205 -3.4222 H 0 0 0 0 0 0 0.6610 -1.5129 0.2486 H 0 0 0 0 0 0 1.7974 0.1376 -0.4621 H 0 0 0 0 0 0 3.6783 1.7333 -1.1667 H 0 0 0 0 0 0 3.3014 2.5751 -2.6342 H 0 0 0 0 0 0 3.6659 4.9025 -1.7236 H 0 0 0 0 0 0 3.0193 7.0570 -2.7285 H 0 0 0 0 0 0 -0.4724 3.6983 -1.6192 H 0 0 0 0 0 0 -1.8978 6.8220 -2.1434 H 0 0 0 0 0 0 -1.7314 6.1094 -3.7561 H 0 0 0 0 0 0 -2.1885 5.1009 -2.3863 H 0 0 0 0 0 0 -0.1448 8.5156 -2.6981 H 0 0 0 0 0 0 1.4032 8.5789 -3.5378 H 0 0 0 0 0 0 0.0200 7.8120 -4.3144 H 0 0 0 0 0 0 3.6633 3.3736 2.1103 H 0 0 0 0 0 0 3.9804 5.4062 3.5348 H 0 0 0 0 0 0 2.1278 7.0529 3.7728 H 0 0 0 0 0 0 -0.0358 6.6791 2.5972 H 0 0 0 0 0 0 -0.3441 4.6442 1.1758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 30 1 0 0 0 27 28 1 0 0 0 27 29 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 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC02190157 > -1.2262 > 7.23039e-05 > 1 $$$$ ZINC02190826 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.6764 -0.9397 3.1077 C 0 0 0 0 0 0 -4.3807 -0.3049 2.6468 C 0 0 0 0 0 0 -3.8589 0.8125 3.3262 C 0 0 0 0 0 0 -2.6563 1.4040 2.8944 C 0 0 0 0 0 0 -1.9555 0.8926 1.7767 C 0 0 0 0 0 0 -2.4901 -0.2327 1.1014 C 0 0 0 0 0 0 -3.6935 -0.8241 1.5327 C 0 0 0 0 0 0 -0.6801 1.5588 1.3634 C 0 0 0 0 0 0 -0.2103 2.5166 1.9843 O 0 0 0 0 0 0 0.0608 1.0350 0.1149 C 0 0 1 0 0 0 0.0604 -0.0528 0.1886 H 0 0 0 0 0 0 -0.6255 1.4497 -1.1852 C 0 0 0 0 0 0 -0.8626 2.8129 -1.4748 C 0 0 0 0 0 0 -1.4890 3.1852 -2.6799 C 0 0 0 0 0 0 -1.8740 2.1987 -3.6076 C 0 0 0 0 0 0 -1.6266 0.8401 -3.3329 C 0 0 0 0 0 0 -1.0008 0.4672 -2.1275 C 0 0 0 0 0 0 1.4054 1.5019 0.1434 O 0 0 0 0 0 0 2.3929 0.7530 -0.3641 C 0 0 0 0 0 0 2.2163 -0.3569 -0.8705 O 0 0 0 0 0 0 3.7303 1.4040 -0.2533 C 0 0 0 0 0 0 3.9007 2.6622 0.3715 C 0 0 0 0 0 0 5.1766 3.2526 0.4617 C 0 0 0 0 0 0 6.3110 2.5915 -0.0663 C 0 0 0 0 0 0 6.1403 1.3414 -0.6969 C 0 0 0 0 0 0 4.8643 0.7520 -0.7860 C 0 0 0 0 0 0 7.6258 3.1298 -0.0321 N 0 0 0 0 0 0 8.1227 4.1300 0.7150 C 0 0 0 0 0 0 7.5184 4.7077 1.6162 O 0 0 0 0 0 0 9.5673 4.4431 0.4464 C 0 0 0 0 0 0 10.0934 4.4068 -0.8658 C 0 0 0 0 0 0 11.4480 4.7161 -1.1025 C 0 0 0 0 0 0 12.3007 5.0766 -0.0299 C 0 0 0 0 0 0 11.7669 5.1270 1.2724 C 0 0 0 0 0 0 10.4131 4.8204 1.5105 C 0 0 0 0 0 0 13.6343 5.3922 -0.1698 O 0 0 0 0 0 0 14.1944 5.3752 -1.4744 C 0 0 0 0 0 0 -6.5236 -0.4708 2.6068 H 0 0 0 0 0 0 -5.6903 -2.0063 2.8821 H 0 0 0 0 0 0 -5.8058 -0.8228 4.1841 H 0 0 0 0 0 0 -4.3772 1.2229 4.1812 H 0 0 0 0 0 0 -2.2728 2.2611 3.4313 H 0 0 0 0 0 0 -2.0010 -0.6665 0.2440 H 0 0 0 0 0 0 -4.0880 -1.6794 1.0026 H 0 0 0 0 0 0 -0.5620 3.5780 -0.7717 H 0 0 0 0 0 0 -1.6711 4.2288 -2.8936 H 0 0 0 0 0 0 -2.3527 2.4850 -4.5332 H 0 0 0 0 0 0 -1.9123 0.0841 -4.0503 H 0 0 0 0 0 0 -0.8012 -0.5772 -1.9336 H 0 0 0 0 0 0 3.0571 3.1924 0.7911 H 0 0 0 0 0 0 5.2561 4.2186 0.9381 H 0 0 0 0 0 0 6.9870 0.8161 -1.1142 H 0 0 0 0 0 0 4.7583 -0.2095 -1.2690 H 0 0 0 0 0 0 8.3050 2.6819 -0.6239 H 0 0 0 0 0 0 9.4610 4.1580 -1.7056 H 0 0 0 0 0 0 11.8082 4.6764 -2.1190 H 0 0 0 0 0 0 12.4041 5.4095 2.0979 H 0 0 0 0 0 0 10.0210 4.8738 2.5169 H 0 0 0 0 0 0 14.1393 4.3806 -1.9189 H 0 0 0 0 0 0 13.6998 6.0933 -2.1299 H 0 0 0 0 0 0 15.2469 5.6524 -1.4172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 18 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 49 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 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 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02190826 > 10_R_18_8_12_11 > 40.966 > 9.52909e-05 > 1 > 10_R_18_8_12_11 $$$$ ZINC02190827 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.6925 -0.7625 -6.3492 C 0 0 0 0 0 0 -2.2957 -0.2786 -4.9699 C 0 0 0 0 0 0 -2.8224 -0.9017 -3.8224 C 0 0 0 0 0 0 -2.4539 -0.4499 -2.5408 C 0 0 0 0 0 0 -1.5539 0.6302 -2.3822 C 0 0 0 0 0 0 -1.0351 1.2533 -3.5445 C 0 0 0 0 0 0 -1.4030 0.8010 -4.8267 C 0 0 0 0 0 0 -1.1996 1.0715 -0.9962 C 0 0 0 0 0 0 -1.7059 0.5558 0.0046 O 0 0 0 0 0 0 -0.1616 2.2000 -0.8184 C 0 0 2 0 0 0 -0.4278 2.9789 -1.5332 H 0 0 0 0 0 0 1.2642 1.7298 -1.0985 C 0 0 0 0 0 0 1.8202 0.6434 -0.3852 C 0 0 0 0 0 0 3.1388 0.2227 -0.6450 C 0 0 0 0 0 0 3.9134 0.8906 -1.6125 C 0 0 0 0 0 0 3.3714 1.9835 -2.3155 C 0 0 0 0 0 0 2.0525 2.4042 -2.0565 C 0 0 0 0 0 0 -0.2655 2.7224 0.5019 O 0 0 0 0 0 0 -0.0437 4.0222 0.7359 C 0 0 0 0 0 0 0.2449 4.8347 -0.1450 O 0 0 0 0 0 0 -0.1852 4.3844 2.1758 C 0 0 0 0 0 0 -0.5515 3.4304 3.1549 C 0 0 0 0 0 0 -0.6744 3.8011 4.5083 C 0 0 0 0 0 0 -0.4268 5.1348 4.9111 C 0 0 0 0 0 0 -0.0738 6.0888 3.9342 C 0 0 0 0 0 0 0.0494 5.7169 2.5814 C 0 0 0 0 0 0 -0.5495 5.5878 6.2523 N 0 0 0 0 0 0 -0.5698 4.8799 7.3941 C 0 0 0 0 0 0 -0.3697 3.6699 7.4791 O 0 0 0 0 0 0 -0.7497 5.7100 8.6333 C 0 0 0 0 0 0 -1.6186 6.8256 8.6484 C 0 0 0 0 0 0 -1.7862 7.5863 9.8231 C 0 0 0 0 0 0 -1.0930 7.2389 11.0090 C 0 0 0 0 0 0 -0.2418 6.1171 10.9923 C 0 0 0 0 0 0 -0.0748 5.3546 9.8200 C 0 0 0 0 0 0 -1.1962 7.9257 12.1987 O 0 0 0 0 0 0 -2.0678 9.0451 12.2536 C 0 0 0 0 0 0 -3.5790 -0.2297 -6.6940 H 0 0 0 0 0 0 -1.8892 -0.5953 -7.0674 H 0 0 0 0 0 0 -2.9156 -1.8298 -6.3381 H 0 0 0 0 0 0 -3.5116 -1.7287 -3.9177 H 0 0 0 0 0 0 -2.8700 -0.9431 -1.6727 H 0 0 0 0 0 0 -0.3489 2.0830 -3.4866 H 0 0 0 0 0 0 -0.9961 1.2879 -5.7016 H 0 0 0 0 0 0 1.2355 0.1306 0.3666 H 0 0 0 0 0 0 3.5571 -0.6106 -0.0986 H 0 0 0 0 0 0 4.9262 0.5690 -1.8096 H 0 0 0 0 0 0 3.9704 2.5027 -3.0499 H 0 0 0 0 0 0 1.6517 3.2542 -2.5903 H 0 0 0 0 0 0 -0.7468 2.4025 2.8827 H 0 0 0 0 0 0 -0.9672 3.0421 5.2190 H 0 0 0 0 0 0 0.1144 7.1158 4.2116 H 0 0 0 0 0 0 0.3284 6.4635 1.8508 H 0 0 0 0 0 0 -0.5880 6.5844 6.3839 H 0 0 0 0 0 0 -2.1777 7.0996 7.7655 H 0 0 0 0 0 0 -2.4592 8.4292 9.7909 H 0 0 0 0 0 0 0.2855 5.8360 11.8923 H 0 0 0 0 0 0 0.5767 4.4915 9.8310 H 0 0 0 0 0 0 -2.0435 9.4706 13.2568 H 0 0 0 0 0 0 -1.7587 9.8256 11.5572 H 0 0 0 0 0 0 -3.0988 8.7582 12.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 18 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 49 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 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 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02190827 > 10_S_18_8_12_11 > 40.9055 > 9.47792e-05 > 1 > 10_S_18_8_12_11 $$$$ ZINC02193988 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.9771 12.3787 4.4566 C 0 0 0 0 0 0 -2.2411 11.8058 3.8134 C 0 0 0 0 0 0 -1.9689 11.5519 2.4427 O 0 0 0 0 0 0 -2.9774 11.0371 1.6589 C 0 0 0 0 0 0 -2.6747 10.8148 0.3008 C 0 0 0 0 0 0 -3.6415 10.2926 -0.5788 C 0 0 0 0 0 0 -4.9318 9.9825 -0.1024 C 0 0 0 0 0 0 -5.2466 10.2003 1.2547 C 0 0 0 0 0 0 -4.2768 10.7245 2.1310 C 0 0 0 0 0 0 -5.9101 9.4692 -0.9820 N 0 0 0 0 0 0 -7.0610 10.0590 -1.3607 C 0 0 0 0 0 0 -7.7598 9.2402 -2.1595 N 0 0 0 0 0 0 -7.0119 8.0790 -2.2976 N 0 0 0 0 0 0 -5.9113 8.2605 -1.5649 C 0 0 0 0 0 0 -4.6209 7.0737 -1.3525 S 0 0 0 0 0 0 -5.2904 5.7288 -2.3943 C 0 0 0 0 0 0 -4.4189 4.4741 -2.4581 C 0 0 0 0 0 0 -4.7577 3.5367 -3.1765 O 0 0 0 0 0 0 -3.3069 4.4618 -1.7084 N 0 0 0 0 0 0 -2.4303 3.4304 -1.6504 N 0 0 0 0 0 0 -1.4103 3.5764 -0.8871 C 0 0 0 0 0 0 -0.3970 2.5650 -0.7264 C 0 0 0 0 0 0 0.6501 2.7864 0.0933 C 0 0 0 0 0 0 1.7572 1.8499 0.3560 C 0 0 0 0 0 0 1.8326 0.5738 -0.2497 C 0 0 0 0 0 0 2.9099 -0.2898 0.0302 C 0 0 0 0 0 0 3.9246 0.1117 0.9187 C 0 0 0 0 0 0 3.8596 1.3789 1.5267 C 0 0 0 0 0 0 2.7816 2.2410 1.2456 C 0 0 0 0 0 0 -7.5390 11.3871 -0.9729 C 0 0 0 0 0 0 -6.6712 12.5025 -0.9542 C 0 0 0 0 0 0 -7.1483 13.7696 -0.5647 C 0 0 0 0 0 0 -8.4975 13.9317 -0.1963 C 0 0 0 0 0 0 -9.3704 12.8272 -0.2207 C 0 0 0 0 0 0 -8.8922 11.5602 -0.6089 C 0 0 0 0 0 0 -0.6785 13.3072 3.9697 H 0 0 0 0 0 0 -1.1378 12.5906 5.5137 H 0 0 0 0 0 0 -0.1467 11.6769 4.3772 H 0 0 0 0 0 0 -3.0595 12.5204 3.9137 H 0 0 0 0 0 0 -2.5258 10.8838 4.3227 H 0 0 0 0 0 0 -1.6870 11.0509 -0.0677 H 0 0 0 0 0 0 -3.3877 10.1325 -1.6169 H 0 0 0 0 0 0 -6.2342 9.9707 1.6288 H 0 0 0 0 0 0 -4.5564 10.8788 3.1618 H 0 0 0 0 0 0 -5.4310 6.0972 -3.4111 H 0 0 0 0 0 0 -6.2734 5.4390 -2.0215 H 0 0 0 0 0 0 -3.0998 5.2761 -1.1474 H 0 0 0 0 0 0 -1.2475 4.4868 -0.3070 H 0 0 0 0 0 0 -0.5116 1.6449 -1.2785 H 0 0 0 0 0 0 0.7142 3.7277 0.6222 H 0 0 0 0 0 0 1.0701 0.2376 -0.9350 H 0 0 0 0 0 0 2.9560 -1.2619 -0.4387 H 0 0 0 0 0 0 4.7506 -0.5512 1.1329 H 0 0 0 0 0 0 4.6367 1.6907 2.2092 H 0 0 0 0 0 0 2.7474 3.2103 1.7209 H 0 0 0 0 0 0 -5.6366 12.3935 -1.2441 H 0 0 0 0 0 0 -6.4795 14.6184 -0.5527 H 0 0 0 0 0 0 -8.8646 14.9043 0.0993 H 0 0 0 0 0 0 -10.4079 12.9511 0.0550 H 0 0 0 0 0 0 -9.5661 10.7150 -0.6306 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02193988 > 20.012 > 0.000110813 > 1 $$$$ ZINC02194247 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 4.6163 -0.4552 -3.1451 C 0 0 0 0 0 0 5.4015 0.0101 -1.9031 C 0 0 0 0 0 0 6.2680 1.2180 -2.3210 C 0 0 0 0 0 0 6.3524 -1.1138 -1.4460 C 0 0 0 0 0 0 4.4144 0.3434 -0.7704 C 0 0 0 0 0 0 3.5557 -0.6667 -0.2761 C 0 0 0 0 0 0 2.6223 -0.3925 0.7416 C 0 0 0 0 0 0 2.5235 0.9019 1.2880 C 0 0 0 0 0 0 3.3830 1.9138 0.8123 C 0 0 0 0 0 0 4.3162 1.6393 -0.2062 C 0 0 0 0 0 0 1.5303 1.1760 2.3259 C 0 0 0 0 0 0 1.3292 0.3611 3.3730 N 0 0 0 0 0 0 0.3208 0.9322 4.1379 N 0 0 0 0 0 0 -0.0319 2.0504 3.5007 C 0 0 0 0 0 0 0.7014 2.2360 2.3936 N 0 0 0 0 0 0 0.5735 3.2887 1.4593 C 0 0 0 0 0 0 0.1875 3.0061 0.1355 C 0 0 0 0 0 0 0.0367 4.0484 -0.7952 C 0 0 0 0 0 0 0.2594 5.3935 -0.4179 C 0 0 0 0 0 0 0.6687 5.6662 0.9031 C 0 0 0 0 0 0 0.8272 4.6245 1.8389 C 0 0 0 0 0 0 0.0977 6.4639 -1.2697 O 0 0 0 0 0 0 -0.5275 6.2066 -2.5241 C 0 0 0 0 0 0 -1.2874 3.1651 4.0449 S 0 0 0 0 0 0 -2.5270 1.9524 4.6148 C 0 0 0 0 0 0 -3.4116 1.3387 3.5251 C 0 0 0 0 0 0 -4.3064 0.5633 3.8611 O 0 0 0 0 0 0 -3.1872 1.6967 2.2505 N 0 0 0 0 0 0 -3.9818 1.3529 1.2094 N 0 0 0 0 0 0 -3.6058 1.7496 0.0433 C 0 0 0 0 0 0 -4.4205 1.5468 -1.1802 C 0 0 0 0 0 0 -5.7596 1.1002 -1.0383 C 0 0 0 0 0 0 -6.6130 0.9815 -2.1511 C 0 0 0 0 0 0 -6.1439 1.3184 -3.4314 C 0 0 0 0 0 0 -4.8153 1.7511 -3.5930 C 0 0 0 0 0 0 -3.9365 1.8493 -2.4908 C 0 0 0 0 0 0 -2.5154 2.2628 -2.7735 C 0 0 0 0 0 0 -1.5822 1.6864 -2.1737 O 0 0 0 0 0 0 3.9165 0.3140 -3.4760 H 0 0 0 0 0 0 5.2802 -0.6763 -3.9810 H 0 0 0 0 0 0 4.0340 -1.3558 -2.9509 H 0 0 0 0 0 0 6.8699 1.5886 -1.4907 H 0 0 0 0 0 0 6.9579 0.9522 -3.1223 H 0 0 0 0 0 0 5.6555 2.0414 -2.6910 H 0 0 0 0 0 0 5.8171 -2.0331 -1.2094 H 0 0 0 0 0 0 7.0812 -1.3584 -2.2191 H 0 0 0 0 0 0 6.9050 -0.8197 -0.5530 H 0 0 0 0 0 0 3.5930 -1.6646 -0.6858 H 0 0 0 0 0 0 1.9651 -1.1743 1.0952 H 0 0 0 0 0 0 3.3215 2.9120 1.2192 H 0 0 0 0 0 0 4.9373 2.4527 -0.5459 H 0 0 0 0 0 0 -0.0088 1.9926 -0.1899 H 0 0 0 0 0 0 -0.2672 3.7795 -1.7976 H 0 0 0 0 0 0 0.8471 6.6886 1.2002 H 0 0 0 0 0 0 1.1277 4.8576 2.8496 H 0 0 0 0 0 0 -0.6894 7.1475 -3.0488 H 0 0 0 0 0 0 0.0969 5.5788 -3.1613 H 0 0 0 0 0 0 -1.5009 5.7279 -2.4004 H 0 0 0 0 0 0 -2.0557 1.1534 5.1863 H 0 0 0 0 0 0 -3.1906 2.4663 5.3094 H 0 0 0 0 0 0 -2.4314 2.3284 2.0287 H 0 0 0 0 0 0 -2.6578 2.2792 -0.0571 H 0 0 0 0 0 0 -6.1514 0.8605 -0.0603 H 0 0 0 0 0 0 -7.6298 0.6447 -2.0171 H 0 0 0 0 0 0 -6.7932 1.2409 -4.2905 H 0 0 0 0 0 0 -4.4405 2.0011 -4.5757 H 0 0 0 0 0 0 -2.3082 3.1633 -3.6168 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC02194247 > 9.79267 > 0.00012268 > 1 $$$$ ZINC02196402 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.8778 -4.5807 -6.2806 C 0 0 0 0 0 0 4.1868 -4.0545 -4.8781 C 0 0 0 0 0 0 5.3251 -3.2091 -4.9591 O 0 0 0 0 0 0 5.7800 -2.6114 -3.8047 C 0 0 0 0 0 0 6.8995 -1.7642 -3.9275 C 0 0 0 0 0 0 7.4352 -1.1076 -2.8035 C 0 0 0 0 0 0 6.8513 -1.2977 -1.5353 C 0 0 0 0 0 0 5.7338 -2.1451 -1.3983 C 0 0 0 0 0 0 5.1981 -2.7969 -2.5256 C 0 0 0 0 0 0 7.3875 -0.6436 -0.4070 N 0 0 0 0 0 0 6.9050 0.4457 0.2113 C 0 0 0 0 0 0 7.6793 0.8032 1.2422 N 0 0 0 0 0 0 8.7161 -0.1245 1.2812 N 0 0 0 0 0 0 8.4939 -0.9750 0.2727 C 0 0 0 0 0 0 9.5014 -2.3588 -0.1487 S 0 0 0 0 0 0 10.7256 -2.2557 1.2055 C 0 0 0 0 0 0 11.7942 -3.3495 1.1733 C 0 0 0 0 0 0 12.5852 -3.4431 2.1083 O 0 0 0 0 0 0 11.7815 -4.1533 0.0967 N 0 0 0 0 0 0 12.5990 -5.2650 -0.2452 C 0 0 0 0 0 0 13.8921 -5.4417 0.3044 C 0 0 0 0 0 0 14.6991 -6.5212 -0.0953 C 0 0 0 0 0 0 14.2296 -7.4279 -1.0596 C 0 0 0 0 0 0 12.9501 -7.2579 -1.6181 C 0 0 0 0 0 0 12.1159 -6.1884 -1.2146 C 0 0 0 0 0 0 10.7198 -6.0303 -1.8347 C 0 0 0 0 0 0 10.7660 -5.1070 -3.0610 C 0 0 0 0 0 0 10.0316 -7.3656 -2.1720 C 0 0 0 0 0 0 5.6650 1.1650 -0.2193 C 0 0 0 0 0 0 4.5673 0.3042 0.0561 O 0 0 0 0 0 0 3.3144 0.6954 -0.3581 C 0 0 0 0 0 0 2.2673 -0.2299 -0.1744 C 0 0 0 0 0 0 0.9525 0.0804 -0.5716 C 0 0 0 0 0 0 0.6714 1.3280 -1.1583 C 0 0 0 0 0 0 1.7070 2.2628 -1.3440 C 0 0 0 0 0 0 3.0224 1.9519 -0.9465 C 0 0 0 0 0 0 3.0079 -5.2374 -6.2691 H 0 0 0 0 0 0 3.6701 -3.7601 -6.9676 H 0 0 0 0 0 0 4.7203 -5.1461 -6.6793 H 0 0 0 0 0 0 4.3814 -4.8926 -4.2070 H 0 0 0 0 0 0 3.3272 -3.5012 -4.4963 H 0 0 0 0 0 0 7.3501 -1.6186 -4.8984 H 0 0 0 0 0 0 8.2955 -0.4642 -2.9195 H 0 0 0 0 0 0 5.2798 -2.2925 -0.4286 H 0 0 0 0 0 0 4.3393 -3.4339 -2.3810 H 0 0 0 0 0 0 11.2261 -1.2877 1.1679 H 0 0 0 0 0 0 10.2069 -2.3104 2.1633 H 0 0 0 0 0 0 11.0189 -3.9594 -0.5355 H 0 0 0 0 0 0 14.2946 -4.7493 1.0283 H 0 0 0 0 0 0 15.6832 -6.6445 0.3327 H 0 0 0 0 0 0 14.8527 -8.2525 -1.3745 H 0 0 0 0 0 0 12.6237 -7.9650 -2.3643 H 0 0 0 0 0 0 10.0706 -5.5661 -1.0920 H 0 0 0 0 0 0 11.1678 -4.1263 -2.8049 H 0 0 0 0 0 0 11.3973 -5.5259 -3.8454 H 0 0 0 0 0 0 9.7707 -4.9541 -3.4794 H 0 0 0 0 0 0 10.0097 -8.0255 -1.3039 H 0 0 0 0 0 0 8.9990 -7.2004 -2.4806 H 0 0 0 0 0 0 10.5250 -7.8933 -2.9877 H 0 0 0 0 0 0 5.7377 1.3942 -1.2835 H 0 0 0 0 0 0 5.5756 2.0994 0.3370 H 0 0 0 0 0 0 2.4767 -1.1886 0.2772 H 0 0 0 0 0 0 0.1600 -0.6389 -0.4239 H 0 0 0 0 0 0 -0.3373 1.5688 -1.4624 H 0 0 0 0 0 0 1.4915 3.2226 -1.7909 H 0 0 0 0 0 0 3.7856 2.6988 -1.1017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 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 26 1 0 0 0 26 27 1 0 0 0 26 28 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 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC02196402 > 12.5546 > 0.000125802 > 1 $$$$ ZINC02198777 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -8.2931 -1.1985 -2.2915 C 0 0 0 0 0 0 -8.0748 0.1075 -1.7800 O 0 0 0 0 0 0 -6.8039 0.4290 -1.3418 C 0 0 0 0 0 0 -5.7115 -0.4705 -1.3629 C 0 0 0 0 0 0 -4.4444 -0.0639 -0.9089 C 0 0 0 0 0 0 -4.2362 1.2521 -0.4371 C 0 0 0 0 0 0 -5.3291 2.1458 -0.3975 C 0 0 0 0 0 0 -6.6072 1.7377 -0.8482 C 0 0 0 0 0 0 -7.7552 2.5688 -0.8693 N 0 0 0 0 0 0 -7.9679 3.8089 -0.3977 C 0 0 0 0 0 0 -7.1347 4.4785 0.2099 O 0 0 0 0 0 0 -9.3711 4.4049 -0.6553 C 0 0 0 0 0 0 -9.4083 5.3811 -1.8403 C 0 0 0 0 0 0 -8.5883 5.2208 -2.9854 C 0 0 0 0 0 0 -8.6683 6.1332 -4.0549 C 0 0 0 0 0 0 -9.5702 7.2119 -3.9974 C 0 0 0 0 0 0 -10.3941 7.3767 -2.8685 C 0 0 0 0 0 0 -10.3135 6.4652 -1.7980 C 0 0 0 0 0 0 -10.4516 3.3179 -0.7308 C 0 0 0 0 0 0 -10.8585 2.7667 -1.9692 C 0 0 0 0 0 0 -11.8314 1.7499 -2.0117 C 0 0 0 0 0 0 -12.4087 1.2757 -0.8189 C 0 0 0 0 0 0 -12.0131 1.8205 0.4171 C 0 0 0 0 0 0 -11.0398 2.8372 0.4606 C 0 0 0 0 0 0 -2.8828 1.6962 0.0492 C 0 0 0 0 0 0 -2.7924 2.5924 0.8904 O 0 0 0 0 0 0 -1.8462 1.0925 -0.5512 N 0 0 0 0 0 0 -0.4416 1.1635 -0.3428 C 0 0 0 0 0 0 0.1533 2.1696 0.4602 C 0 0 0 0 0 0 1.5473 2.2144 0.6418 C 0 0 0 0 0 0 2.3668 1.2576 0.0209 C 0 0 0 0 0 0 1.7881 0.2597 -0.7844 C 0 0 0 0 0 0 0.3894 0.1918 -0.9852 C 0 0 0 0 0 0 -0.1552 -0.9151 -1.8732 C 0 0 0 0 0 0 -1.3901 -0.9864 -2.0903 O 0 0 0 0 0 0 -9.3345 -1.2944 -2.5983 H 0 0 0 0 0 0 -7.6717 -1.3929 -3.1669 H 0 0 0 0 0 0 -8.1008 -1.9602 -1.5346 H 0 0 0 0 0 0 -5.8076 -1.4812 -1.7274 H 0 0 0 0 0 0 -3.6306 -0.7771 -0.9382 H 0 0 0 0 0 0 -5.1567 3.1447 -0.0254 H 0 0 0 0 0 0 -8.5643 2.1257 -1.2830 H 0 0 0 0 0 0 -9.5898 5.0011 0.2319 H 0 0 0 0 0 0 -7.8873 4.4013 -3.0590 H 0 0 0 0 0 0 -8.0328 6.0044 -4.9193 H 0 0 0 0 0 0 -9.6283 7.9119 -4.8180 H 0 0 0 0 0 0 -11.0882 8.2030 -2.8224 H 0 0 0 0 0 0 -10.9550 6.5991 -0.9389 H 0 0 0 0 0 0 -10.4251 3.1154 -2.8959 H 0 0 0 0 0 0 -12.1326 1.3326 -2.9616 H 0 0 0 0 0 0 -13.1529 0.4933 -0.8519 H 0 0 0 0 0 0 -12.4520 1.4547 1.3341 H 0 0 0 0 0 0 -10.7362 3.2394 1.4170 H 0 0 0 0 0 0 -2.0685 0.3500 -1.2259 H 0 0 0 0 0 0 -0.4419 2.9260 0.9462 H 0 0 0 0 0 0 1.9844 2.9857 1.2573 H 0 0 0 0 0 0 3.4376 1.2852 0.1553 H 0 0 0 0 0 0 2.4215 -0.4733 -1.2641 H 0 0 0 0 0 0 0.6439 -1.7380 -2.3719 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 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 12 19 1 0 0 0 12 43 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 17 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 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02198777 > 33.4696 > 8.15323e-05 > 1 $$$$ ZINC02199161 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.4654 4.8888 -4.6805 C 0 0 0 0 0 0 -3.5999 3.6464 -4.4670 C 0 0 0 0 0 0 -3.0388 3.7212 -3.1650 O 0 0 0 0 0 0 -2.1143 2.7732 -2.7885 C 0 0 0 0 0 0 -1.5485 2.9162 -1.5067 C 0 0 0 0 0 0 -0.6000 1.9936 -1.0285 C 0 0 0 0 0 0 -0.1909 0.9159 -1.8407 C 0 0 0 0 0 0 -0.7523 0.7626 -3.1260 C 0 0 0 0 0 0 -1.7126 1.6802 -3.5959 C 0 0 0 0 0 0 0.7890 0.0102 -1.3721 N 0 0 0 0 0 0 2.0424 0.3008 -0.9684 C 0 0 0 0 0 0 2.6595 -0.8047 -0.5281 N 0 0 0 0 0 0 1.7556 -1.8493 -0.6624 N 0 0 0 0 0 0 0.6467 -1.3086 -1.1663 C 0 0 0 0 0 0 -0.8206 -2.2256 -1.4953 S 0 0 0 0 0 0 -1.3215 -2.4413 0.2391 C 0 0 0 0 0 0 -1.9292 -1.1717 0.8294 C 0 0 0 0 0 0 -1.5452 -0.7467 1.9155 O 0 0 0 0 0 0 -2.8694 -0.5713 0.0862 N 0 0 0 0 0 0 -3.5413 0.5450 0.4538 N 0 0 0 0 0 0 -4.2766 1.0911 -0.4435 C 0 0 0 0 0 0 -5.0666 2.2729 -0.2112 C 0 0 0 0 0 0 -5.7176 2.8464 -1.2430 C 0 0 0 0 0 0 -6.5592 4.0619 -1.1777 C 0 0 0 0 0 0 -6.4333 4.9381 -0.0721 C 0 0 0 0 0 0 -7.2058 6.1102 0.0208 C 0 0 0 0 0 0 -8.1252 6.4267 -0.9923 C 0 0 0 0 0 0 -8.2740 5.5607 -2.0900 C 0 0 0 0 0 0 -7.5139 4.3729 -2.1913 C 0 0 0 0 0 0 -7.7432 3.5044 -3.3631 N 0 3 0 0 0 0 -7.8338 4.0472 -4.4597 O 0 0 0 0 0 0 -7.8613 2.2953 -3.1905 O 0 5 0 0 0 0 2.6863 1.6143 -0.9775 C 0 0 0 0 0 0 3.4098 2.0429 0.1561 C 0 0 0 0 0 0 4.0259 3.3098 0.1711 C 0 0 0 0 0 0 3.9238 4.1554 -0.9502 C 0 0 0 0 0 0 3.2095 3.7322 -2.0876 C 0 0 0 0 0 0 2.5948 2.4646 -2.1023 C 0 0 0 0 0 0 -3.8599 5.7946 -4.6478 H 0 0 0 0 0 0 -4.9694 4.8557 -5.6466 H 0 0 0 0 0 0 -5.2270 4.9743 -3.9071 H 0 0 0 0 0 0 -2.8184 3.6172 -5.2279 H 0 0 0 0 0 0 -4.2081 2.7456 -4.5627 H 0 0 0 0 0 0 -1.8537 3.7410 -0.8787 H 0 0 0 0 0 0 -0.1871 2.1216 -0.0374 H 0 0 0 0 0 0 -0.4455 -0.0579 -3.7593 H 0 0 0 0 0 0 -2.1203 1.5280 -4.5836 H 0 0 0 0 0 0 -2.0589 -3.2410 0.3011 H 0 0 0 0 0 0 -0.4648 -2.7549 0.8377 H 0 0 0 0 0 0 -3.0826 -0.9478 -0.8260 H 0 0 0 0 0 0 -4.3412 0.6905 -1.4572 H 0 0 0 0 0 0 -5.1170 2.6615 0.7946 H 0 0 0 0 0 0 -5.6057 2.4057 -2.2238 H 0 0 0 0 0 0 -5.7219 4.7357 0.7141 H 0 0 0 0 0 0 -7.0859 6.7696 0.8688 H 0 0 0 0 0 0 -8.7170 7.3287 -0.9264 H 0 0 0 0 0 0 -8.9875 5.8015 -2.8651 H 0 0 0 0 0 0 3.4907 1.3941 1.0174 H 0 0 0 0 0 0 4.5776 3.6307 1.0430 H 0 0 0 0 0 0 4.3971 5.1269 -0.9389 H 0 0 0 0 0 0 3.1349 4.3792 -2.9498 H 0 0 0 0 0 0 2.0544 2.1462 -2.9815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02199161 > 32.4102 > 8.68687e-05 > 1 $$$$ ZINC02202311 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.1492 -4.8579 -5.7182 C 0 0 0 0 0 0 3.6756 -4.1853 -4.4492 C 0 0 0 0 0 0 4.7582 -3.3392 -4.8085 O 0 0 0 0 0 0 5.3818 -2.6172 -3.8151 C 0 0 0 0 0 0 6.4364 -1.7708 -4.2120 C 0 0 0 0 0 0 7.1312 -0.9909 -3.2683 C 0 0 0 0 0 0 6.7748 -1.0545 -1.9065 C 0 0 0 0 0 0 5.7257 -1.9008 -1.4957 C 0 0 0 0 0 0 5.0303 -2.6764 -2.4432 C 0 0 0 0 0 0 7.4639 -0.2691 -0.9594 N 0 0 0 0 0 0 7.0427 0.8680 -0.3837 C 0 0 0 0 0 0 7.9601 1.3568 0.4583 N 0 0 0 0 0 0 9.0295 0.4675 0.4154 N 0 0 0 0 0 0 8.6825 -0.4942 -0.4481 C 0 0 0 0 0 0 9.6701 -1.8869 -0.8879 S 0 0 0 0 0 0 11.1040 -1.5832 0.2033 C 0 0 0 0 0 0 12.2151 -2.6304 0.1092 C 0 0 0 0 0 0 13.2218 -2.4908 0.7990 O 0 0 0 0 0 0 12.0059 -3.6495 -0.7398 N 0 0 0 0 0 0 12.8080 -4.7715 -1.0739 C 0 0 0 0 0 0 14.0712 -5.0496 -0.4987 C 0 0 0 0 0 0 14.7929 -6.1903 -0.8950 C 0 0 0 0 0 0 14.2602 -7.0584 -1.8643 C 0 0 0 0 0 0 13.0042 -6.7876 -2.4390 C 0 0 0 0 0 0 12.2673 -5.6416 -2.0482 C 0 0 0 0 0 0 11.0300 -5.3090 -2.5653 O 0 0 0 0 0 0 10.4599 -6.1600 -3.5486 C 0 0 0 0 0 0 5.7178 1.5031 -0.6694 C 0 0 0 0 0 0 4.7209 0.6572 -0.1104 O 0 0 0 0 0 0 3.4001 0.9682 -0.3411 C 0 0 0 0 0 0 2.4403 0.0486 0.1272 C 0 0 0 0 0 0 1.0649 0.2799 -0.0667 C 0 0 0 0 0 0 0.6348 1.4419 -0.7337 C 0 0 0 0 0 0 1.5826 2.3704 -1.2031 C 0 0 0 0 0 0 2.9586 2.1384 -1.0088 C 0 0 0 0 0 0 2.8040 -4.1156 -6.4380 H 0 0 0 0 0 0 3.9285 -5.4514 -6.1967 H 0 0 0 0 0 0 2.3137 -5.5203 -5.4919 H 0 0 0 0 0 0 4.0058 -4.9467 -3.7408 H 0 0 0 0 0 0 2.8770 -3.6058 -3.9833 H 0 0 0 0 0 0 6.7129 -1.7214 -5.2551 H 0 0 0 0 0 0 7.9378 -0.3498 -3.5937 H 0 0 0 0 0 0 5.4459 -1.9518 -0.4531 H 0 0 0 0 0 0 4.2301 -3.3081 -2.0900 H 0 0 0 0 0 0 11.5340 -0.6090 -0.0321 H 0 0 0 0 0 0 10.7637 -1.5399 1.2385 H 0 0 0 0 0 0 11.1251 -3.6114 -1.2364 H 0 0 0 0 0 0 14.5095 -4.4059 0.2482 H 0 0 0 0 0 0 15.7566 -6.3965 -0.4522 H 0 0 0 0 0 0 14.8159 -7.9340 -2.1674 H 0 0 0 0 0 0 12.6283 -7.4767 -3.1789 H 0 0 0 0 0 0 9.4922 -5.7603 -3.8517 H 0 0 0 0 0 0 11.0868 -6.2159 -4.4395 H 0 0 0 0 0 0 10.2936 -7.1649 -3.1582 H 0 0 0 0 0 0 5.5974 1.6057 -1.7490 H 0 0 0 0 0 0 5.6852 2.4948 -0.2158 H 0 0 0 0 0 0 2.7645 -0.8442 0.6416 H 0 0 0 0 0 0 0.3408 -0.4338 0.2984 H 0 0 0 0 0 0 -0.4204 1.6221 -0.8823 H 0 0 0 0 0 0 1.2532 3.2647 -1.7120 H 0 0 0 0 0 0 3.6516 2.8779 -1.3793 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 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 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 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 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 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02202311 > 8.27078 > 9.55859e-05 > 1 $$$$ ZINC02206576 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2563 11.7084 -0.4677 C 0 0 0 0 0 0 2.7550 11.5960 -0.6663 C 0 0 0 0 0 0 3.5096 10.7779 0.1973 C 0 0 0 0 0 0 4.8952 10.6370 0.0084 C 0 0 0 0 0 0 5.5325 11.3254 -1.0449 C 0 0 0 0 0 0 4.7834 12.1562 -1.9041 C 0 0 0 0 0 0 3.3938 12.2880 -1.7155 C 0 0 0 0 0 0 6.9162 11.1580 -1.2486 N 0 0 0 0 0 0 7.9157 11.9930 -0.9069 C 0 0 0 0 0 0 9.0949 11.4798 -1.2931 N 0 0 0 0 0 0 8.8243 10.2645 -1.9134 N 0 0 0 0 0 0 7.4984 10.1278 -1.8748 C 0 0 0 0 0 0 6.6082 8.7788 -2.5614 S 0 0 0 0 0 0 6.8953 7.6041 -1.2066 C 0 0 0 0 0 0 5.7540 6.6080 -1.0278 C 0 0 0 0 0 0 5.9952 5.4010 -1.0414 O 0 0 0 0 0 0 4.5298 7.1259 -0.8413 N 0 0 0 0 0 0 3.4120 6.3934 -0.6289 N 0 0 0 0 0 0 2.3376 7.0572 -0.3752 C 0 0 0 0 0 0 1.0223 6.4118 -0.1472 C 0 0 0 0 0 0 0.8725 5.0476 -0.5072 C 0 0 0 0 0 0 -0.3674 4.3921 -0.3952 C 0 0 0 0 0 0 -1.4885 5.0951 0.0741 C 0 0 0 0 0 0 -1.3563 6.4447 0.4467 C 0 0 0 0 0 0 -0.1138 7.1152 0.3649 C 0 0 0 0 0 0 -0.0706 8.5480 0.8414 C 0 0 0 0 0 0 0.9557 8.9855 1.4064 O 0 0 0 0 0 0 7.7977 13.2909 -0.2373 C 0 0 0 0 0 0 6.8969 13.4943 0.8328 C 0 0 0 0 0 0 6.7937 14.7567 1.4490 C 0 0 0 0 0 0 7.5946 15.8260 1.0049 C 0 0 0 0 0 0 8.5010 15.6309 -0.0546 C 0 0 0 0 0 0 8.6015 14.3682 -0.6715 C 0 0 0 0 0 0 0.9940 11.6102 0.5872 H 0 0 0 0 0 0 0.8731 12.6637 -0.8239 H 0 0 0 0 0 0 0.7431 10.9075 -1.0013 H 0 0 0 0 0 0 3.0161 10.2487 1.0025 H 0 0 0 0 0 0 5.4565 10.0015 0.6775 H 0 0 0 0 0 0 5.2655 12.6815 -2.7154 H 0 0 0 0 0 0 2.8161 12.9122 -2.3814 H 0 0 0 0 0 0 7.0205 8.1419 -0.2667 H 0 0 0 0 0 0 7.8286 7.0718 -1.3916 H 0 0 0 0 0 0 4.3905 8.1267 -0.8501 H 0 0 0 0 0 0 2.3830 8.1459 -0.3387 H 0 0 0 0 0 0 1.7150 4.4922 -0.8931 H 0 0 0 0 0 0 -0.4572 3.3551 -0.6809 H 0 0 0 0 0 0 -2.4473 4.6055 0.1558 H 0 0 0 0 0 0 -2.2135 6.9879 0.8197 H 0 0 0 0 0 0 6.2805 12.6847 1.1937 H 0 0 0 0 0 0 6.0978 14.9018 2.2631 H 0 0 0 0 0 0 7.5142 16.7938 1.4785 H 0 0 0 0 0 0 9.1193 16.4485 -0.3955 H 0 0 0 0 0 0 9.2985 14.2217 -1.4847 H 0 0 0 0 0 0 -1.0861 9.2600 0.6795 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 12 1 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 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 41 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 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 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 26 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02206576 > 19.8641 > 0.000109411 > 1 $$$$ ZINC02208318 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.5543 3.3772 -7.1753 C 0 0 0 0 0 0 3.2112 3.5263 -6.7780 C 0 0 0 0 0 0 2.9070 4.0279 -5.4975 C 0 0 0 0 0 0 3.9438 4.3836 -4.6097 C 0 0 0 0 0 0 5.2881 4.2260 -5.0079 C 0 0 0 0 0 0 5.5926 3.7253 -6.2892 C 0 0 0 0 0 0 3.6093 4.9257 -3.2326 C 0 0 0 0 0 0 3.0072 3.5891 -2.1701 S 0 0 0 0 0 0 2.7052 4.5488 -0.6504 C 0 0 0 0 0 0 2.0159 3.6855 0.4203 C 0 0 1 0 0 0 2.5970 2.7908 0.6491 H 0 0 0 0 0 0 1.8464 4.5225 1.6978 C 0 0 0 0 0 0 0.7280 5.0720 1.8707 O 0 0 0 0 0 0 0.6542 3.3764 0.0213 N 0 0 0 0 0 0 0.1158 2.1631 -0.1001 C 0 0 0 0 0 0 0.7922 1.1569 -0.3173 O 0 0 0 0 0 0 -1.3378 2.1244 0.0931 C 0 0 0 0 0 0 -2.0210 3.1208 0.7161 C 0 0 0 0 0 0 -3.4681 3.2101 0.9794 C 0 0 0 0 0 0 -4.4463 2.8117 0.0405 C 0 0 0 0 0 0 -5.8166 2.8973 0.3547 C 0 0 0 0 0 0 -6.2221 3.3834 1.6110 C 0 0 0 0 0 0 -5.2566 3.7894 2.5502 C 0 0 0 0 0 0 -3.8868 3.7037 2.2332 C 0 0 0 0 0 0 -8.1870 3.5013 2.0629 Br 0 0 0 0 0 0 -1.9594 0.9490 -0.3301 N 0 0 0 0 0 0 -2.2164 0.6520 -1.6115 C 0 0 0 0 0 0 -2.1642 1.4638 -2.5354 O 0 0 0 0 0 0 -2.5724 -0.7838 -1.8694 C 0 0 0 0 0 0 -3.3607 -1.5174 -0.9511 C 0 0 0 0 0 0 -3.6989 -2.8592 -1.2174 C 0 0 0 0 0 0 -3.2600 -3.4747 -2.4053 C 0 0 0 0 0 0 -2.4883 -2.7464 -3.3309 C 0 0 0 0 0 0 -2.1511 -1.4046 -3.0652 C 0 0 0 0 0 0 4.7872 2.9875 -8.1551 H 0 0 0 0 0 0 2.4120 3.2492 -7.4496 H 0 0 0 0 0 0 1.8763 4.1281 -5.1869 H 0 0 0 0 0 0 6.0876 4.4821 -4.3280 H 0 0 0 0 0 0 6.6230 3.6025 -6.5882 H 0 0 0 0 0 0 2.8426 5.6963 -3.3173 H 0 0 0 0 0 0 4.4859 5.3859 -2.7757 H 0 0 0 0 0 0 2.0967 5.4248 -0.8785 H 0 0 0 0 0 0 3.6607 4.9138 -0.2708 H 0 0 0 0 0 0 0.0647 4.1145 0.3957 H 0 0 0 0 0 0 -1.4803 3.9857 1.0782 H 0 0 0 0 0 0 -4.1545 2.4661 -0.9390 H 0 0 0 0 0 0 -6.5573 2.5972 -0.3711 H 0 0 0 0 0 0 -5.5660 4.1671 3.5130 H 0 0 0 0 0 0 -3.1488 4.0165 2.9596 H 0 0 0 0 0 0 -1.8727 0.1654 0.2939 H 0 0 0 0 0 0 -3.7195 -1.0540 -0.0431 H 0 0 0 0 0 0 -4.2984 -3.4150 -0.5111 H 0 0 0 0 0 0 -3.5182 -4.5036 -2.6093 H 0 0 0 0 0 0 -2.1530 -3.2136 -4.2454 H 0 0 0 0 0 0 -1.5593 -0.8447 -3.7770 H 0 0 0 0 0 0 2.8302 4.6275 2.4564 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 14 1 0 0 0 12 13 2 0 0 0 12 56 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 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 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 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 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02208318 > 10_R_14_9_12_11 > -29.5714 > 7.75708e-05 > 1 > 10_R_14_9_12_11 $$$$ ZINC02208322 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.6404 1.0197 7.3726 C 0 0 0 0 0 0 5.4928 0.1314 6.6882 C 0 0 0 0 0 0 5.7359 0.3078 5.3119 C 0 0 0 0 0 0 5.1302 1.3746 4.6159 C 0 0 0 0 0 0 4.2706 2.2576 5.3024 C 0 0 0 0 0 0 4.0277 2.0816 6.6789 C 0 0 0 0 0 0 5.3936 1.5627 3.1340 C 0 0 0 0 0 0 4.2745 0.5138 2.1726 S 0 0 0 0 0 0 4.8092 0.9950 0.4971 C 0 0 0 0 0 0 4.0585 0.2208 -0.6040 C 0 0 2 0 0 0 4.1953 -0.8549 -0.4836 H 0 0 0 0 0 0 4.5728 0.6231 -1.9925 C 0 0 0 0 0 0 3.8595 1.4280 -2.6450 O 0 0 0 0 0 0 2.6486 0.5613 -0.6370 N 0 0 0 0 0 0 1.6051 -0.1208 -0.1666 C 0 0 0 0 0 0 1.7337 -1.0969 0.5748 O 0 0 0 0 0 0 0.2960 0.3985 -0.5681 C 0 0 0 0 0 0 0.1477 1.4343 -1.4414 C 0 0 0 0 0 0 -1.0806 2.1488 -1.8311 C 0 0 0 0 0 0 -1.2337 2.5519 -3.1743 C 0 0 0 0 0 0 -2.3995 3.2236 -3.5916 C 0 0 0 0 0 0 -3.4223 3.4985 -2.6654 C 0 0 0 0 0 0 -3.2775 3.1053 -1.3224 C 0 0 0 0 0 0 -2.1109 2.4343 -0.9068 C 0 0 0 0 0 0 -5.0944 4.4630 -3.2601 Br 0 0 0 0 0 0 -0.7442 -0.2941 0.0597 N 0 0 0 0 0 0 -1.8193 -0.8510 -0.5167 C 0 0 0 0 0 0 -2.1167 -0.7457 -1.7061 O 0 0 0 0 0 0 -2.6377 -1.7221 0.3955 C 0 0 0 0 0 0 -2.7766 -1.4174 1.7711 C 0 0 0 0 0 0 -3.5601 -2.2376 2.6071 C 0 0 0 0 0 0 -4.2190 -3.3624 2.0753 C 0 0 0 0 0 0 -4.0994 -3.6639 0.7054 C 0 0 0 0 0 0 -3.3158 -2.8440 -0.1304 C 0 0 0 0 0 0 4.4503 0.8814 8.4267 H 0 0 0 0 0 0 5.9554 -0.6902 7.2148 H 0 0 0 0 0 0 6.3795 -0.3820 4.7848 H 0 0 0 0 0 0 3.7903 3.0661 4.7704 H 0 0 0 0 0 0 3.3660 2.7580 7.1995 H 0 0 0 0 0 0 6.4270 1.3040 2.9007 H 0 0 0 0 0 0 5.2480 2.6059 2.8521 H 0 0 0 0 0 0 5.8784 0.8000 0.4032 H 0 0 0 0 0 0 4.6713 2.0682 0.3617 H 0 0 0 0 0 0 2.5277 1.2267 -1.3986 H 0 0 0 0 0 0 1.0268 1.8571 -1.9091 H 0 0 0 0 0 0 -0.4553 2.3339 -3.8921 H 0 0 0 0 0 0 -2.5107 3.5230 -4.6226 H 0 0 0 0 0 0 -4.0628 3.3172 -0.6131 H 0 0 0 0 0 0 -2.0070 2.1408 0.1266 H 0 0 0 0 0 0 -0.4680 -0.7067 0.9391 H 0 0 0 0 0 0 -2.2896 -0.5509 2.1950 H 0 0 0 0 0 0 -3.6565 -2.0017 3.6570 H 0 0 0 0 0 0 -4.8190 -3.9914 2.7165 H 0 0 0 0 0 0 -4.6077 -4.5229 0.2924 H 0 0 0 0 0 0 -3.2286 -3.0760 -1.1832 H 0 0 0 0 0 0 5.6771 0.1694 -2.3526 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 14 1 0 0 0 12 13 2 0 0 0 12 56 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 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 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 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 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02208322 > 10_S_14_9_12_11 > -31.0638 > 5.12919e-05 > 1 > 10_S_14_9_12_11 $$$$ ZINC02210081 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.5660 11.1291 4.5331 C 0 0 0 0 0 0 -2.1475 11.0155 3.1806 O 0 0 0 0 0 0 -3.0740 10.6148 2.2442 C 0 0 0 0 0 0 -2.6317 10.5288 0.9091 C 0 0 0 0 0 0 -3.5077 10.1295 -0.1177 C 0 0 0 0 0 0 -4.8464 9.8070 0.1852 C 0 0 0 0 0 0 -5.3006 9.8890 1.5176 C 0 0 0 0 0 0 -4.4213 10.2906 2.5417 C 0 0 0 0 0 0 -5.7336 9.4168 -0.8419 N 0 0 0 0 0 0 -6.8278 10.0750 -1.2725 C 0 0 0 0 0 0 -7.4509 9.3649 -2.2234 N 0 0 0 0 0 0 -6.7117 8.2045 -2.4074 N 0 0 0 0 0 0 -5.6926 8.2770 -1.5489 C 0 0 0 0 0 0 -4.4518 7.0389 -1.3329 S 0 0 0 0 0 0 -5.0302 5.8298 -2.5761 C 0 0 0 0 0 0 -4.1782 4.5647 -2.6838 C 0 0 0 0 0 0 -4.4571 3.7162 -3.5275 O 0 0 0 0 0 0 -3.1498 4.4443 -1.8315 N 0 0 0 0 0 0 -2.3015 3.3884 -1.7948 N 0 0 0 0 0 0 -1.3632 3.4263 -0.9215 C 0 0 0 0 0 0 -0.3894 2.3759 -0.7675 C 0 0 0 0 0 0 0.5714 2.4822 0.1722 C 0 0 0 0 0 0 1.6294 1.4930 0.4444 C 0 0 0 0 0 0 1.7447 0.2847 -0.2819 C 0 0 0 0 0 0 2.7725 -0.6329 0.0122 C 0 0 0 0 0 0 3.6971 -0.3538 1.0355 C 0 0 0 0 0 0 3.5917 0.8452 1.7642 C 0 0 0 0 0 0 2.5634 1.7615 1.4688 C 0 0 0 0 0 0 -7.3224 11.3675 -0.7955 C 0 0 0 0 0 0 -6.4434 12.4503 -0.5671 C 0 0 0 0 0 0 -6.9382 13.6820 -0.0951 C 0 0 0 0 0 0 -8.3161 13.8416 0.1470 C 0 0 0 0 0 0 -9.1994 12.7702 -0.0863 C 0 0 0 0 0 0 -8.7035 11.5384 -0.5570 C 0 0 0 0 0 0 -3.3636 11.8651 4.6434 H 0 0 0 0 0 0 -2.9011 10.1695 4.9288 H 0 0 0 0 0 0 -1.7256 11.4609 5.1428 H 0 0 0 0 0 0 -1.6065 10.7749 0.6731 H 0 0 0 0 0 0 -3.1472 10.0728 -1.1349 H 0 0 0 0 0 0 -6.3261 9.6488 1.7597 H 0 0 0 0 0 0 -4.8064 10.3431 3.5484 H 0 0 0 0 0 0 -5.0564 6.3064 -3.5567 H 0 0 0 0 0 0 -6.0518 5.5302 -2.3399 H 0 0 0 0 0 0 -2.9877 5.1901 -1.1696 H 0 0 0 0 0 0 -1.2455 4.2670 -0.2351 H 0 0 0 0 0 0 -0.4623 1.5214 -1.4224 H 0 0 0 0 0 0 0.5969 3.3616 0.8013 H 0 0 0 0 0 0 1.0511 0.0424 -1.0720 H 0 0 0 0 0 0 2.8499 -1.5523 -0.5498 H 0 0 0 0 0 0 4.4852 -1.0580 1.2604 H 0 0 0 0 0 0 4.2998 1.0631 2.5505 H 0 0 0 0 0 0 2.4971 2.6771 2.0379 H 0 0 0 0 0 0 -5.3859 12.3440 -0.7585 H 0 0 0 0 0 0 -6.2608 14.5061 0.0773 H 0 0 0 0 0 0 -8.6965 14.7874 0.5059 H 0 0 0 0 0 0 -10.2581 12.8930 0.0922 H 0 0 0 0 0 0 -9.3850 10.7191 -0.7392 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 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 12 13 2 0 0 0 13 14 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 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 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC02210081 > 21.7682 > 0.000110692 > 1 $$$$ ZINC02211474 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.7952 5.8365 -0.0912 C 0 0 0 0 0 0 -6.4638 5.8433 -0.5843 O 0 0 0 0 0 0 -5.7903 4.6446 -0.6879 C 0 0 0 0 0 0 -6.3312 3.4022 -0.2745 C 0 0 0 0 0 0 -5.5839 2.2176 -0.4023 C 0 0 0 0 0 0 -4.2831 2.2574 -0.9401 C 0 0 0 0 0 0 -3.7434 3.4885 -1.3664 C 0 0 0 0 0 0 -4.4914 4.6858 -1.2446 C 0 0 0 0 0 0 -4.0152 5.9203 -1.6318 O 0 0 0 0 0 0 -2.8590 5.9778 -2.4528 C 0 0 0 0 0 0 -3.4660 0.9861 -1.0480 C 0 0 0 0 0 0 -3.1018 0.4284 0.3384 C 0 0 0 0 0 0 -1.9776 -0.5411 0.2624 N 0 0 0 0 0 0 -0.6784 -0.0938 0.2793 C 0 0 0 0 0 0 0.5478 1.5146 0.3808 H 0 0 0 0 0 0 0.4289 -1.0206 0.2254 C 0 0 0 0 0 0 0.1450 -2.3403 0.1537 C 0 0 0 0 0 0 -1.2294 -2.7940 0.1157 C 0 0 0 0 0 0 -2.2464 -1.9165 0.1670 C 0 0 0 0 0 0 -3.5790 -2.3211 0.1042 N 0 0 0 0 0 0 -3.8754 -3.5806 0.0024 C 0 0 0 0 0 0 -5.2415 -4.0721 -0.0665 C 0 0 0 0 0 0 -5.5162 -5.3868 -0.1705 C 0 0 0 0 0 0 -4.4557 -6.3640 -0.2181 C 0 0 0 0 0 0 -3.1825 -5.9422 -0.1576 C 0 0 0 0 0 0 -2.8420 -4.5719 -0.0486 N 0 0 0 0 0 0 -1.5154 -4.2292 0.0036 C 0 0 0 0 0 0 -0.6035 -5.0584 -0.0398 O 0 0 0 0 0 0 1.8302 -0.5492 0.2446 C 0 0 0 0 0 0 2.1420 0.6335 0.3837 O 0 0 0 0 0 0 2.7704 -1.4897 0.0754 N 0 0 0 0 0 0 4.1936 -1.2110 -0.0706 C 0 0 0 0 0 0 4.9437 -2.4142 -0.6177 C 0 0 0 0 0 0 5.8527 -3.1008 0.2165 C 0 0 0 0 0 0 6.5597 -4.2183 -0.2679 C 0 0 0 0 0 0 6.3622 -4.6573 -1.5903 C 0 0 0 0 0 0 5.4564 -3.9788 -2.4276 C 0 0 0 0 0 0 4.7465 -2.8608 -1.9481 C 0 0 0 0 0 0 3.6318 -2.0641 -3.0030 Cl 0 0 0 0 0 0 -8.1858 6.8541 -0.1003 H 0 0 0 0 0 0 -8.4497 5.2277 -0.7163 H 0 0 0 0 0 0 -7.8379 5.4774 0.9378 H 0 0 0 0 0 0 -7.3230 3.3344 0.1457 H 0 0 0 0 0 0 -6.0226 1.2832 -0.0821 H 0 0 0 0 0 0 -2.7509 3.5083 -1.7878 H 0 0 0 0 0 0 -2.7046 7.0058 -2.7811 H 0 0 0 0 0 0 -1.9672 5.6707 -1.9059 H 0 0 0 0 0 0 -2.9696 5.3605 -3.3455 H 0 0 0 0 0 0 -2.5740 1.1670 -1.6496 H 0 0 0 0 0 0 -4.0554 0.2499 -1.5977 H 0 0 0 0 0 0 -3.9840 -0.0052 0.8100 H 0 0 0 0 0 0 -2.8240 1.2406 1.0088 H 0 0 0 0 0 0 0.9178 -3.0959 0.1170 H 0 0 0 0 0 0 -6.0793 -3.3908 -0.0356 H 0 0 0 0 0 0 -6.5447 -5.7177 -0.2194 H 0 0 0 0 0 0 -4.6829 -7.4192 -0.3012 H 0 0 0 0 0 0 -2.3569 -6.6421 -0.1902 H 0 0 0 0 0 0 2.5015 -2.4530 -0.0511 H 0 0 0 0 0 0 4.3502 -0.3672 -0.7462 H 0 0 0 0 0 0 4.6042 -0.9126 0.8954 H 0 0 0 0 0 0 6.0180 -2.7742 1.2334 H 0 0 0 0 0 0 7.2575 -4.7385 0.3740 H 0 0 0 0 0 0 6.9067 -5.5133 -1.9637 H 0 0 0 0 0 0 5.3065 -4.3170 -3.4428 H 0 0 0 0 0 0 -0.4426 1.2397 0.3480 N 0 3 0 0 0 0 -1.1497 1.9596 0.3972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 65 2 0 0 0 15 65 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 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 28 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02211474 > 80.2227 > 0.000112603 > 1 $$$$ ZINC02213000 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.1329 6.3724 3.0087 C 0 0 0 0 0 0 1.5107 5.1228 3.2703 O 0 0 0 0 0 0 1.4149 4.2151 2.2395 C 0 0 0 0 0 0 0.7900 2.9862 2.5309 C 0 0 0 0 0 0 0.6481 1.9955 1.5412 C 0 0 0 0 0 0 1.1329 2.2280 0.2378 C 0 0 0 0 0 0 1.7597 3.4541 -0.0658 C 0 0 0 0 0 0 1.9010 4.4422 0.9277 C 0 0 0 0 0 0 1.0058 1.2331 -0.7565 N 0 0 0 0 0 0 1.9973 0.5598 -1.3724 C 0 0 0 0 0 0 1.4910 -0.2637 -2.3011 N 0 0 0 0 0 0 0.1120 -0.1084 -2.2664 N 0 0 0 0 0 0 -0.1321 0.8077 -1.3267 C 0 0 0 0 0 0 -1.7302 1.4164 -0.8885 S 0 0 0 0 0 0 -2.7466 0.3969 -2.0134 C 0 0 0 0 0 0 -4.2520 0.6447 -1.9159 C 0 0 0 0 0 0 -5.0383 -0.0603 -2.5474 O 0 0 0 0 0 0 -4.6742 1.6444 -1.1335 N 0 0 0 0 0 0 -6.0292 1.9227 -0.9955 N 0 0 0 0 0 0 -6.5276 2.8469 -0.0909 C 0 0 0 0 0 0 -5.7532 3.5702 0.7405 C 0 0 0 0 0 0 -7.9997 2.9422 -0.0639 C 0 0 0 0 0 0 -8.7442 2.9203 -1.2636 C 0 0 0 0 0 0 -10.1488 3.0211 -1.2394 C 0 0 0 0 0 0 -10.8474 3.1518 -0.0194 C 0 0 0 0 0 0 -10.0989 3.1815 1.1775 C 0 0 0 0 0 0 -8.6941 3.0810 1.1570 C 0 0 0 0 0 0 -12.3190 3.2565 0.0038 C 0 0 0 0 0 0 -12.9670 4.1723 0.8636 C 0 0 0 0 0 0 -14.3717 4.2746 0.8873 C 0 0 0 0 0 0 -15.1511 3.4576 0.0479 C 0 0 0 0 0 0 -14.5214 2.5405 -0.8134 C 0 0 0 0 0 0 -13.1162 2.4433 -0.8336 C 0 0 0 0 0 0 3.4339 0.6820 -1.1196 C 0 0 0 0 0 0 3.9442 0.7457 0.1968 C 0 0 0 0 0 0 5.3293 0.8767 0.4183 C 0 0 0 0 0 0 6.2147 0.9397 -0.6747 C 0 0 0 0 0 0 5.7149 0.8682 -1.9891 C 0 0 0 0 0 0 4.3295 0.7387 -2.2096 C 0 0 0 0 0 0 2.1283 6.9737 3.9178 H 0 0 0 0 0 0 3.1725 6.2442 2.7040 H 0 0 0 0 0 0 1.5967 6.9321 2.2411 H 0 0 0 0 0 0 0.4159 2.8046 3.5280 H 0 0 0 0 0 0 0.1660 1.0603 1.7878 H 0 0 0 0 0 0 2.1388 3.6408 -1.0605 H 0 0 0 0 0 0 2.3879 5.3665 0.6572 H 0 0 0 0 0 0 -2.4391 0.5805 -3.0433 H 0 0 0 0 0 0 -2.5613 -0.6579 -1.8075 H 0 0 0 0 0 0 -4.0342 2.2247 -0.6105 H 0 0 0 0 0 0 -6.6522 1.3042 -1.5064 H 0 0 0 0 0 0 -6.1905 4.2698 1.4380 H 0 0 0 0 0 0 -4.6773 3.4913 0.7481 H 0 0 0 0 0 0 -8.2396 2.8403 -2.2154 H 0 0 0 0 0 0 -10.6924 3.0114 -2.1727 H 0 0 0 0 0 0 -10.6055 3.2708 2.1271 H 0 0 0 0 0 0 -8.1517 3.0954 2.0907 H 0 0 0 0 0 0 -12.3819 4.8129 1.5072 H 0 0 0 0 0 0 -14.8502 4.9822 1.5487 H 0 0 0 0 0 0 -16.2288 3.5340 0.0647 H 0 0 0 0 0 0 -15.1151 1.9089 -1.4582 H 0 0 0 0 0 0 -12.6478 1.7279 -1.4936 H 0 0 0 0 0 0 3.2765 0.6886 1.0438 H 0 0 0 0 0 0 5.7129 0.9248 1.4274 H 0 0 0 0 0 0 7.2776 1.0369 -0.5052 H 0 0 0 0 0 0 6.3935 0.9095 -2.8291 H 0 0 0 0 0 0 3.9493 0.6799 -3.2200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 51 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 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC02213000 > 18.3445 > 8.65446e-05 > 1 $$$$ ZINC02214188 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.5109 -3.0814 4.8011 C 0 0 0 0 0 0 -5.7214 -2.4140 3.5651 O 0 0 0 0 0 0 -4.8405 -2.6582 2.5355 C 0 0 0 0 0 0 -5.0866 -1.9936 1.3176 C 0 0 0 0 0 0 -4.2412 -2.1821 0.2082 C 0 0 0 0 0 0 -3.1296 -3.0436 0.3088 C 0 0 0 0 0 0 -2.8728 -3.7139 1.5225 C 0 0 0 0 0 0 -3.7222 -3.5238 2.6296 C 0 0 0 0 0 0 -2.2843 -3.2469 -0.8042 N 0 0 0 0 0 0 -2.0972 -4.3904 -1.4920 C 0 0 0 0 0 0 -1.1744 -4.2105 -2.4474 N 0 0 0 0 0 0 -0.7625 -2.8875 -2.3638 N 0 0 0 0 0 0 -1.4524 -2.3499 -1.3557 C 0 0 0 0 0 0 -1.2940 -0.6862 -0.7852 S 0 0 0 0 0 0 -0.0234 -0.0974 -1.9599 C 0 0 0 0 0 0 0.3968 1.3605 -1.7716 C 0 0 0 0 0 0 1.2069 1.8653 -2.5461 O 0 0 0 0 0 0 -0.1497 2.0324 -0.7469 N 0 0 0 0 0 0 0.1231 3.3247 -0.4518 N 0 0 0 0 0 0 -0.4799 3.8446 0.5574 C 0 0 0 0 0 0 -0.2767 5.2442 0.9923 C 0 0 0 0 0 0 -1.0172 5.6751 2.1159 C 0 0 0 0 0 0 -0.8951 6.9890 2.6026 C 0 0 0 0 0 0 -0.0246 7.8922 1.9700 C 0 0 0 0 0 0 0.7284 7.4871 0.8502 C 0 0 0 0 0 0 0.6049 6.1658 0.3547 C 0 0 0 0 0 0 1.3446 5.8118 -0.7410 O 0 0 0 0 0 0 1.6617 8.4904 0.1897 C 0 0 0 0 0 0 1.0579 9.1375 -1.0396 C 0 0 0 0 0 0 1.1379 10.4451 -1.3309 C 0 0 0 0 0 0 -2.7608 -5.6748 -1.2622 C 0 0 0 0 0 0 -4.1500 -5.7484 -1.0130 C 0 0 0 0 0 0 -4.7670 -6.9935 -0.7811 C 0 0 0 0 0 0 -4.0005 -8.1744 -0.8017 C 0 0 0 0 0 0 -2.6174 -8.1102 -1.0578 C 0 0 0 0 0 0 -2.0010 -6.8645 -1.2883 C 0 0 0 0 0 0 -6.2905 -2.7897 5.5046 H 0 0 0 0 0 0 -5.5623 -4.1647 4.6833 H 0 0 0 0 0 0 -4.5509 -2.8101 5.2424 H 0 0 0 0 0 0 -5.9370 -1.3322 1.2366 H 0 0 0 0 0 0 -4.4503 -1.6635 -0.7166 H 0 0 0 0 0 0 -2.0263 -4.3802 1.6086 H 0 0 0 0 0 0 -3.4939 -4.0557 3.5404 H 0 0 0 0 0 0 -0.3933 -0.2154 -2.9790 H 0 0 0 0 0 0 0.8673 -0.7202 -1.8697 H 0 0 0 0 0 0 -0.8114 1.5506 -0.1540 H 0 0 0 0 0 0 -1.1809 3.2395 1.1350 H 0 0 0 0 0 0 -1.6929 4.9978 2.6178 H 0 0 0 0 0 0 -1.4699 7.3057 3.4611 H 0 0 0 0 0 0 0.0634 8.9017 2.3450 H 0 0 0 0 0 0 1.1905 4.9053 -0.9915 H 0 0 0 0 0 0 1.9605 9.2549 0.9075 H 0 0 0 0 0 0 2.5791 7.9798 -0.1058 H 0 0 0 0 0 0 0.5494 8.4686 -1.7205 H 0 0 0 0 0 0 1.6479 11.1376 -0.6774 H 0 0 0 0 0 0 0.6922 10.8401 -2.2321 H 0 0 0 0 0 0 -4.7507 -4.8509 -1.0045 H 0 0 0 0 0 0 -5.8297 -7.0428 -0.5914 H 0 0 0 0 0 0 -4.4740 -9.1300 -0.6273 H 0 0 0 0 0 0 -2.0287 -9.0161 -1.0811 H 0 0 0 0 0 0 -0.9395 -6.8191 -1.4889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 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 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 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 28 1 0 0 0 26 27 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 2 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02214188 > 31.884 > 6.72993e-05 > 1 $$$$ ZINC02214422 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -8.6834 15.3624 1.8284 C 0 0 0 0 0 0 -9.4441 14.2465 1.3921 O 0 0 0 0 0 0 -8.7824 13.1802 0.8193 C 0 0 0 0 0 0 -7.3751 13.1238 0.6639 C 0 0 0 0 0 0 -6.7650 12.0024 0.0733 C 0 0 0 0 0 0 -7.5482 10.9162 -0.3665 C 0 0 0 0 0 0 -8.9491 10.9735 -0.2217 C 0 0 0 0 0 0 -9.5751 12.0990 0.3692 C 0 0 0 0 0 0 -10.9397 12.2081 0.5415 O 0 0 0 0 0 0 -11.7728 11.1865 0.0144 C 0 0 0 0 0 0 -6.9358 9.7309 -0.9670 C 0 0 0 0 0 0 -7.4390 9.1262 -2.0519 N 0 0 0 0 0 0 -6.6143 8.0441 -2.3266 N 0 0 0 0 0 0 -5.6683 8.0529 -1.3851 C 0 0 0 0 0 0 -5.8381 9.0787 -0.5367 N 0 0 0 0 0 0 -5.0532 9.3769 0.5989 C 0 0 0 0 0 0 -5.6077 9.2565 1.8914 C 0 0 0 0 0 0 -4.8306 9.5700 3.0233 C 0 0 0 0 0 0 -3.4994 10.0029 2.8672 C 0 0 0 0 0 0 -2.9437 10.1233 1.5785 C 0 0 0 0 0 0 -3.7189 9.8121 0.4446 C 0 0 0 0 0 0 -4.3696 6.8658 -1.2357 S 0 0 0 0 0 0 -4.6704 5.9163 -2.7683 C 0 0 0 0 0 0 -3.6879 4.7709 -3.0127 C 0 0 0 0 0 0 -3.6877 4.1930 -4.0970 O 0 0 0 0 0 0 -2.8637 4.4465 -2.0058 N 0 0 0 0 0 0 -1.9389 3.4576 -2.0584 N 0 0 0 0 0 0 -1.2188 3.2779 -1.0126 C 0 0 0 0 0 0 -0.1971 2.2660 -0.9259 C 0 0 0 0 0 0 0.5227 2.1324 0.2061 C 0 0 0 0 0 0 1.5946 1.1483 0.4394 C 0 0 0 0 0 0 1.9913 0.2102 -0.5422 C 0 0 0 0 0 0 3.0214 -0.7133 -0.2761 C 0 0 0 0 0 0 3.6672 -0.7102 0.9742 C 0 0 0 0 0 0 3.2805 0.2186 1.9579 C 0 0 0 0 0 0 2.2503 1.1411 1.6899 C 0 0 0 0 0 0 -7.9795 15.0829 2.6133 H 0 0 0 0 0 0 -8.1419 15.8240 1.0016 H 0 0 0 0 0 0 -9.3553 16.1144 2.2419 H 0 0 0 0 0 0 -6.7386 13.9315 0.9897 H 0 0 0 0 0 0 -5.6914 11.9835 -0.0421 H 0 0 0 0 0 0 -9.5259 10.1317 -0.5735 H 0 0 0 0 0 0 -11.5861 10.2289 0.5018 H 0 0 0 0 0 0 -12.8160 11.4476 0.1918 H 0 0 0 0 0 0 -11.6395 11.0778 -1.0629 H 0 0 0 0 0 0 -6.6297 8.9287 2.0197 H 0 0 0 0 0 0 -5.2570 9.4796 4.0122 H 0 0 0 0 0 0 -2.9043 10.2432 3.7371 H 0 0 0 0 0 0 -1.9223 10.4557 1.4599 H 0 0 0 0 0 0 -3.2863 9.9087 -0.5412 H 0 0 0 0 0 0 -4.6259 6.5919 -3.6233 H 0 0 0 0 0 0 -5.6774 5.4985 -2.7442 H 0 0 0 0 0 0 -2.9217 4.9792 -1.1494 H 0 0 0 0 0 0 -1.3389 3.8885 -0.1157 H 0 0 0 0 0 0 -0.0381 1.6356 -1.7871 H 0 0 0 0 0 0 0.3205 2.7920 1.0391 H 0 0 0 0 0 0 1.5153 0.1830 -1.5101 H 0 0 0 0 0 0 3.3153 -1.4248 -1.0340 H 0 0 0 0 0 0 4.4571 -1.4188 1.1776 H 0 0 0 0 0 0 3.7738 0.2238 2.9189 H 0 0 0 0 0 0 1.9659 1.8470 2.4564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02214422 > 25.2082 > 6.3546e-05 > 1 $$$$ ZINC02214508 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.5757 5.2786 -2.5306 C 0 0 0 0 0 0 -5.0495 5.1761 -2.6387 C 0 0 0 0 0 0 -4.4852 3.9594 -1.8898 C 0 0 0 0 0 0 -2.9595 3.8539 -1.9958 C 0 0 0 0 0 0 -2.5394 2.7046 -1.2751 O 0 0 0 0 0 0 -1.1922 2.4211 -1.2247 C 0 0 0 0 0 0 -0.1879 3.1880 -1.8636 C 0 0 0 0 0 0 1.1679 2.8217 -1.7551 C 0 0 0 0 0 0 1.5524 1.6837 -1.0118 C 0 0 0 0 0 0 0.5491 0.9226 -0.3778 C 0 0 0 0 0 0 -0.8064 1.2875 -0.4850 C 0 0 0 0 0 0 2.9561 1.2681 -0.8398 C 0 0 0 0 0 0 4.0668 2.0369 -0.8086 C 0 0 0 0 0 0 5.4057 1.4850 -0.6543 C 0 0 0 0 0 0 5.6381 0.2789 -0.5416 O 0 0 0 0 0 0 6.3712 2.4450 -0.6652 N 0 0 0 0 0 0 5.9455 3.7722 -0.9098 C 0 0 0 0 0 0 6.6490 4.9133 -1.1658 C 0 0 0 0 0 0 5.9730 6.1667 -1.2801 C 0 0 0 0 0 0 5.3635 7.1463 -1.3913 N 0 0 0 0 0 0 8.0834 5.0251 -1.3910 C 0 0 0 0 0 0 8.8205 5.8320 -0.8312 O 0 0 0 0 0 0 8.5430 4.1692 -2.3112 N 0 0 0 0 0 0 9.9441 4.0135 -2.6610 C 0 0 0 0 0 0 10.1520 2.8233 -3.5427 C 0 0 0 0 0 0 11.2698 2.1827 -3.9995 C 0 0 0 0 0 0 10.8152 1.0973 -4.7990 C 0 0 0 0 0 0 9.4509 1.1551 -4.7752 C 0 0 0 0 0 0 9.0290 2.2019 -4.0149 O 0 0 0 0 0 0 4.1988 3.7818 -0.8383 S 0 0 0 0 0 0 7.6972 2.1323 -0.2279 C 0 0 0 0 0 0 8.4791 1.1736 -0.9154 C 0 0 0 0 0 0 9.7912 0.8888 -0.4920 C 0 0 0 0 0 0 10.3309 1.5524 0.6258 C 0 0 0 0 0 0 9.5551 2.4959 1.3254 C 0 0 0 0 0 0 8.2419 2.7816 0.9050 C 0 0 0 0 0 0 -6.8930 5.3733 -1.4915 H 0 0 0 0 0 0 -6.9467 6.1501 -3.0707 H 0 0 0 0 0 0 -7.0620 4.3973 -2.9501 H 0 0 0 0 0 0 -4.5993 6.0887 -2.2456 H 0 0 0 0 0 0 -4.7665 5.1217 -3.6908 H 0 0 0 0 0 0 -4.9341 3.0460 -2.2820 H 0 0 0 0 0 0 -4.7667 4.0131 -0.8374 H 0 0 0 0 0 0 -2.4969 4.7505 -1.5799 H 0 0 0 0 0 0 -2.6665 3.7703 -3.0436 H 0 0 0 0 0 0 -0.4304 4.0628 -2.4467 H 0 0 0 0 0 0 1.9020 3.4189 -2.2721 H 0 0 0 0 0 0 0.8145 0.0517 0.2039 H 0 0 0 0 0 0 -1.5616 0.6936 0.0085 H 0 0 0 0 0 0 3.0955 0.1966 -0.7777 H 0 0 0 0 0 0 7.9146 3.5223 -2.7617 H 0 0 0 0 0 0 10.2959 4.9165 -3.1617 H 0 0 0 0 0 0 10.5362 3.9011 -1.7506 H 0 0 0 0 0 0 12.2910 2.4600 -3.7808 H 0 0 0 0 0 0 11.4111 0.3660 -5.3262 H 0 0 0 0 0 0 8.6673 0.5597 -5.2223 H 0 0 0 0 0 0 8.0806 0.6568 -1.7771 H 0 0 0 0 0 0 10.3835 0.1616 -1.0287 H 0 0 0 0 0 0 11.3383 1.3338 0.9500 H 0 0 0 0 0 0 9.9682 3.0030 2.1857 H 0 0 0 0 0 0 7.6607 3.5100 1.4526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 30 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 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 29 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02214508 > 37.8424 > 4.55614e-05 > 1 $$$$ ZINC02215309 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.1662 -2.6642 -7.4180 C 0 0 0 0 0 0 3.5619 -2.5957 -5.9421 C 0 0 0 0 0 0 4.6985 -1.7524 -5.8231 O 0 0 0 0 0 0 5.2220 -1.5327 -4.5683 C 0 0 0 0 0 0 6.3324 -0.6687 -4.4862 C 0 0 0 0 0 0 6.9330 -0.3797 -3.2463 C 0 0 0 0 0 0 6.4239 -0.9609 -2.0681 C 0 0 0 0 0 0 5.3179 -1.8314 -2.1369 C 0 0 0 0 0 0 4.7174 -2.1148 -3.3785 C 0 0 0 0 0 0 7.0156 -0.6648 -0.8231 N 0 0 0 0 0 0 6.5662 0.1925 0.1070 C 0 0 0 0 0 0 7.3859 0.2392 1.1630 N 0 0 0 0 0 0 8.4183 -0.6510 0.8841 N 0 0 0 0 0 0 8.1491 -1.1723 -0.3186 C 0 0 0 0 0 0 9.1347 -2.3659 -1.1649 S 0 0 0 0 0 0 10.3993 -2.6566 0.1222 C 0 0 0 0 0 0 11.4627 -3.6922 -0.2456 C 0 0 0 0 0 0 12.2879 -4.0214 0.6018 O 0 0 0 0 0 0 11.4115 -4.1874 -1.4948 N 0 0 0 0 0 0 12.2413 -5.1482 -2.1353 C 0 0 0 0 0 0 11.7556 -5.7198 -3.3293 C 0 0 0 0 0 0 12.5252 -6.6664 -4.0297 C 0 0 0 0 0 0 13.7920 -7.0460 -3.5482 C 0 0 0 0 0 0 14.3033 -6.4753 -2.3569 C 0 0 0 0 0 0 13.5215 -5.5286 -1.6634 C 0 0 0 0 0 0 15.5349 -6.7814 -1.8196 O 0 0 0 0 0 0 16.3363 -7.7480 -2.4822 C 0 0 0 0 0 0 5.3122 0.9965 -0.0403 C 0 0 0 0 0 0 4.2234 0.0832 0.0103 O 0 0 0 0 0 0 2.9565 0.5686 -0.2216 C 0 0 0 0 0 0 1.9152 -0.3792 -0.2844 C 0 0 0 0 0 0 0.5869 0.0233 -0.5220 C 0 0 0 0 0 0 0.2864 1.3866 -0.6981 C 0 0 0 0 0 0 1.3161 2.3438 -0.6338 C 0 0 0 0 0 0 2.6450 1.9407 -0.3962 C 0 0 0 0 0 0 2.2946 -3.3031 -7.5599 H 0 0 0 0 0 0 2.9228 -1.6736 -7.8025 H 0 0 0 0 0 0 3.9799 -3.0670 -8.0214 H 0 0 0 0 0 0 3.7913 -3.5981 -5.5771 H 0 0 0 0 0 0 2.7300 -2.1993 -5.3575 H 0 0 0 0 0 0 6.7245 -0.2223 -5.3884 H 0 0 0 0 0 0 7.7830 0.2861 -3.2056 H 0 0 0 0 0 0 4.9203 -2.2762 -1.2357 H 0 0 0 0 0 0 3.8689 -2.7812 -3.3896 H 0 0 0 0 0 0 10.9044 -1.7174 0.3500 H 0 0 0 0 0 0 9.9079 -2.9843 1.0391 H 0 0 0 0 0 0 10.6276 -3.8426 -2.0299 H 0 0 0 0 0 0 10.7858 -5.4418 -3.7161 H 0 0 0 0 0 0 12.1433 -7.1033 -4.9406 H 0 0 0 0 0 0 14.3535 -7.7741 -4.1129 H 0 0 0 0 0 0 13.9371 -5.0995 -0.7644 H 0 0 0 0 0 0 16.5974 -7.4253 -3.4909 H 0 0 0 0 0 0 17.2656 -7.8840 -1.9291 H 0 0 0 0 0 0 15.8360 -8.7162 -2.5289 H 0 0 0 0 0 0 5.3424 1.5322 -0.9903 H 0 0 0 0 0 0 5.2487 1.7225 0.7717 H 0 0 0 0 0 0 2.1397 -1.4269 -0.1482 H 0 0 0 0 0 0 -0.2008 -0.7146 -0.5671 H 0 0 0 0 0 0 -0.7326 1.6978 -0.8790 H 0 0 0 0 0 0 1.0858 3.3913 -0.7650 H 0 0 0 0 0 0 3.4034 2.7069 -0.3489 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 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 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 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 26 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 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02215309 > 17.9839 > 8.64994e-05 > 1 $$$$ ZINC02215707 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.1633 13.6821 2.9218 C 0 0 0 0 0 0 5.1703 13.9043 1.9414 O 0 0 0 0 0 0 5.8179 12.7940 1.4407 C 0 0 0 0 0 0 5.7533 11.5205 2.0553 C 0 0 0 0 0 0 6.3911 10.4110 1.4786 C 0 0 0 0 0 0 7.1194 10.5519 0.2837 C 0 0 0 0 0 0 7.2271 11.8276 -0.3095 C 0 0 0 0 0 0 6.5692 12.9506 0.2523 C 0 0 0 0 0 0 6.6120 14.2096 -0.3115 O 0 0 0 0 0 0 7.0735 14.3259 -1.6486 C 0 0 0 0 0 0 7.7147 9.3676 -0.3325 C 0 0 0 0 0 0 8.3073 8.3967 0.3795 N 0 0 0 0 0 0 8.6888 7.4111 -0.5165 N 0 0 0 0 0 0 8.3035 7.8456 -1.7153 C 0 0 0 0 0 0 7.7224 9.0518 -1.6440 N 0 0 0 0 0 0 7.1487 9.7788 -2.7120 C 0 0 0 0 0 0 7.9674 10.2688 -3.7526 C 0 0 0 0 0 0 7.4017 11.0155 -4.8045 C 0 0 0 0 0 0 6.0175 11.2760 -4.8194 C 0 0 0 0 0 0 5.1983 10.7878 -3.7831 C 0 0 0 0 0 0 5.7617 10.0405 -2.7319 C 0 0 0 0 0 0 8.4427 6.8795 -3.1749 S 0 0 0 0 0 0 7.2963 5.5648 -2.6513 C 0 0 0 0 0 0 5.8487 6.0493 -2.5665 C 0 0 0 0 0 0 5.1389 5.9826 -3.5700 O 0 0 0 0 0 0 5.4281 6.5550 -1.3944 N 0 0 0 0 0 0 4.2137 7.1300 -1.2310 N 0 0 0 0 0 0 3.9751 7.7228 -0.1121 C 0 0 0 0 0 0 2.6855 8.4160 0.1565 C 0 0 0 0 0 0 1.7360 8.4588 -0.9009 C 0 0 0 0 0 0 0.5104 9.1347 -0.7710 C 0 0 0 0 0 0 0.2046 9.7938 0.4276 C 0 0 0 0 0 0 1.1244 9.7605 1.4891 C 0 0 0 0 0 0 2.3599 9.0745 1.3892 C 0 0 0 0 0 0 3.2494 9.1008 2.6147 C 0 0 0 0 0 0 4.1124 8.2161 2.7983 O 0 0 0 0 0 0 3.4304 12.9441 2.5893 H 0 0 0 0 0 0 4.5947 13.3538 3.8682 H 0 0 0 0 0 0 3.6301 14.6134 3.1095 H 0 0 0 0 0 0 5.1932 11.3491 2.9636 H 0 0 0 0 0 0 6.2882 9.4439 1.9549 H 0 0 0 0 0 0 7.8091 11.9225 -1.2109 H 0 0 0 0 0 0 6.9040 15.3438 -1.9988 H 0 0 0 0 0 0 8.1437 14.1280 -1.7172 H 0 0 0 0 0 0 6.5367 13.6524 -2.3190 H 0 0 0 0 0 0 9.0297 10.0714 -3.7472 H 0 0 0 0 0 0 8.0295 11.3851 -5.6019 H 0 0 0 0 0 0 5.5810 11.8458 -5.6270 H 0 0 0 0 0 0 4.1353 10.9818 -3.7896 H 0 0 0 0 0 0 5.1226 9.6762 -1.9400 H 0 0 0 0 0 0 7.6123 5.1482 -1.6944 H 0 0 0 0 0 0 7.3465 4.7539 -3.3774 H 0 0 0 0 0 0 6.0374 6.5876 -0.5856 H 0 0 0 0 0 0 4.7568 7.7344 0.6449 H 0 0 0 0 0 0 1.9425 7.9738 -1.8439 H 0 0 0 0 0 0 -0.1883 9.1507 -1.5937 H 0 0 0 0 0 0 -0.7302 10.3219 0.5409 H 0 0 0 0 0 0 0.8811 10.2652 2.4139 H 0 0 0 0 0 0 3.0856 10.0263 3.4420 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02215707 > 16.8211 > 0.000131706 > 1 $$$$ ZINC02216480 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3251 -6.4628 6.7239 C 0 0 0 0 0 0 0.0317 -5.2231 5.9674 C 0 0 0 0 0 0 -0.2978 -4.8309 4.7008 C 0 0 0 0 0 0 0.3119 -3.5674 4.4806 C 0 0 0 0 0 0 1.0020 -3.1965 5.6065 C 0 0 0 0 0 0 0.8264 -4.2276 6.5270 N 0 0 0 0 0 0 1.3640 -4.2748 7.8310 C 0 0 0 0 0 0 0.5745 -3.8830 8.9299 C 0 0 0 0 0 0 1.1047 -3.9532 10.2338 C 0 0 0 0 0 0 2.4232 -4.4132 10.4495 C 0 0 0 0 0 0 3.2079 -4.7960 9.3383 C 0 0 0 0 0 0 2.6826 -4.7280 8.0321 C 0 0 0 0 0 0 2.9824 -4.4981 11.8445 C 0 0 0 0 0 0 4.1528 -4.9136 11.9966 O 0 0 0 0 0 0 1.8153 -1.9728 5.9189 C 0 0 0 0 0 0 0.1790 -2.8279 3.2178 C 0 0 0 0 0 0 0.7485 -1.6949 3.0082 N 0 0 0 0 0 0 0.5264 -1.1131 1.8059 N 0 0 0 0 0 0 1.0684 0.0466 1.3997 C 0 0 0 0 0 0 1.8975 0.6767 2.0633 O 0 0 0 0 0 0 0.6325 0.6126 0.0184 C 0 0 0 0 0 0 -0.3760 1.7738 0.1701 C 0 0 0 0 0 0 -1.1759 1.9669 1.3280 C 0 0 0 0 0 0 -2.0941 3.0327 1.3992 C 0 0 0 0 0 0 -2.2347 3.9190 0.3162 C 0 0 0 0 0 0 -1.4563 3.7375 -0.8410 C 0 0 0 0 0 0 -0.5376 2.6727 -0.9112 C 0 0 0 0 0 0 0.0453 -0.5178 -0.8561 C 0 0 0 0 0 0 -1.3443 -0.7991 -0.8600 C 0 0 0 0 0 0 -1.8629 -1.8574 -1.6308 C 0 0 0 0 0 0 -1.0009 -2.6515 -2.4089 C 0 0 0 0 0 0 0.3802 -2.3840 -2.4172 C 0 0 0 0 0 0 0.8984 -1.3253 -1.6468 C 0 0 0 0 0 0 1.8242 1.1178 -0.5495 O 0 0 0 0 0 0 0.5716 -6.9885 7.0538 H 0 0 0 0 0 0 -0.9160 -6.2218 7.6080 H 0 0 0 0 0 0 -0.9069 -7.1463 6.1063 H 0 0 0 0 0 0 -0.9078 -5.3948 4.0107 H 0 0 0 0 0 0 -0.4350 -3.5345 8.7753 H 0 0 0 0 0 0 0.5076 -3.6591 11.0853 H 0 0 0 0 0 0 4.2167 -5.1459 9.5062 H 0 0 0 0 0 0 3.2873 -5.0274 7.1900 H 0 0 0 0 0 0 1.2413 -1.0683 5.7190 H 0 0 0 0 0 0 2.1319 -1.9298 6.9608 H 0 0 0 0 0 0 2.7113 -1.9411 5.2992 H 0 0 0 0 0 0 -0.4364 -3.2838 2.4406 H 0 0 0 0 0 0 -0.0898 -1.6001 1.1701 H 0 0 0 0 0 0 -1.1023 1.3093 2.1823 H 0 0 0 0 0 0 -2.6900 3.1708 2.2901 H 0 0 0 0 0 0 -2.9380 4.7372 0.3736 H 0 0 0 0 0 0 -1.5614 4.4144 -1.6763 H 0 0 0 0 0 0 0.0522 2.5383 -1.8075 H 0 0 0 0 0 0 -2.0289 -0.2041 -0.2723 H 0 0 0 0 0 0 -2.9249 -2.0577 -1.6276 H 0 0 0 0 0 0 -1.3983 -3.4624 -3.0022 H 0 0 0 0 0 0 1.0456 -2.9900 -3.0154 H 0 0 0 0 0 0 1.9628 -1.1356 -1.6617 H 0 0 0 0 0 0 2.2692 1.5105 0.1945 H 0 0 0 0 0 0 2.2551 -4.1546 12.8031 O 0 5 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 59 1 0 0 0 15 43 1 0 0 0 15 44 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 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 34 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02216480 > 45.8528 > 7.14903e-05 > 1 $$$$ ZINC02217978 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -5.3312 4.6655 -4.1373 C 0 0 0 0 0 0 -4.5610 4.7368 -2.9602 C 0 0 0 0 0 0 -3.2565 4.2060 -2.9381 C 0 0 0 0 0 0 -2.7184 3.6037 -4.0948 C 0 0 0 0 0 0 -3.4921 3.5326 -5.2718 C 0 0 0 0 0 0 -4.7966 4.0631 -5.2927 C 0 0 0 0 0 0 -1.3186 3.0245 -4.0718 C 0 0 0 0 0 0 -1.3368 1.5043 -3.8193 C 0 0 0 0 0 0 0.0294 0.9384 -3.7099 N 0 0 0 0 0 0 0.6576 0.5245 -4.8503 C 0 0 0 0 0 0 0.1593 0.7819 -5.9498 O 0 0 0 0 0 0 1.9342 -0.2140 -4.6819 C 0 0 0 0 0 0 2.4782 -0.2549 -3.4347 C 0 0 0 0 0 0 1.8322 0.3229 -2.3403 N 0 0 0 0 0 0 0.6778 0.8832 -2.4533 C 0 0 0 0 0 0 -0.2116 1.6753 -1.0639 S 0 0 0 0 0 0 0.9692 1.4098 0.2967 C 0 0 0 0 0 0 0.5159 1.9729 1.6425 C 0 0 0 0 0 0 1.3685 2.3385 2.4472 O 0 0 0 0 0 0 -0.8115 2.0246 1.8588 N 0 0 0 0 0 0 -1.5313 2.4940 2.9911 C 0 0 0 0 0 0 -2.9049 2.7673 2.8119 C 0 0 0 0 0 0 -3.6915 3.2207 3.8885 C 0 0 0 0 0 0 -3.1124 3.3986 5.1587 C 0 0 0 0 0 0 -1.7467 3.1186 5.3505 C 0 0 0 0 0 0 -0.9583 2.6651 4.2750 C 0 0 0 0 0 0 3.7710 -0.9122 -3.1528 C 0 0 0 0 0 0 4.4041 -0.7816 -1.8909 C 0 0 0 0 0 0 5.6476 -1.3894 -1.6347 C 0 0 0 0 0 0 6.2815 -2.1373 -2.6410 C 0 0 0 0 0 0 5.6667 -2.2720 -3.8980 C 0 0 0 0 0 0 4.4201 -1.6614 -4.1547 C 0 0 0 0 0 0 3.7913 -1.8543 -5.5158 C 0 0 0 0 0 0 2.5914 -0.9272 -5.9008 C 0 0 0 0 0 0 3.0961 0.0932 -6.9510 C 0 0 0 0 0 0 3.0220 -0.5949 -8.3248 C 0 0 0 0 0 0 2.2673 -1.9137 -8.1185 C 0 0 0 0 0 0 1.6138 -1.7972 -6.7394 C 0 0 0 0 0 0 -6.3314 5.0736 -4.1548 H 0 0 0 0 0 0 -4.9709 5.2007 -2.0748 H 0 0 0 0 0 0 -2.6720 4.2651 -2.0314 H 0 0 0 0 0 0 -3.0871 3.0697 -6.1609 H 0 0 0 0 0 0 -5.3865 4.0079 -6.1961 H 0 0 0 0 0 0 -0.7335 3.5407 -3.3103 H 0 0 0 0 0 0 -0.8323 3.2423 -5.0242 H 0 0 0 0 0 0 -1.8805 1.0233 -4.6351 H 0 0 0 0 0 0 -1.9565 1.2601 -2.9577 H 0 0 0 0 0 0 1.1528 0.3414 0.4131 H 0 0 0 0 0 0 1.9225 1.8680 0.0297 H 0 0 0 0 0 0 -1.3740 1.7449 1.0706 H 0 0 0 0 0 0 -3.3694 2.6380 1.8452 H 0 0 0 0 0 0 -4.7404 3.4324 3.7401 H 0 0 0 0 0 0 -3.7147 3.7466 5.9857 H 0 0 0 0 0 0 -1.2995 3.2491 6.3253 H 0 0 0 0 0 0 0.0825 2.4494 4.4640 H 0 0 0 0 0 0 3.9457 -0.2059 -1.1009 H 0 0 0 0 0 0 6.1143 -1.2780 -0.6668 H 0 0 0 0 0 0 7.2361 -2.6059 -2.4498 H 0 0 0 0 0 0 6.1564 -2.8506 -4.6680 H 0 0 0 0 0 0 3.4708 -2.8965 -5.5112 H 0 0 0 0 0 0 4.5770 -1.8121 -6.2717 H 0 0 0 0 0 0 2.4664 0.9820 -6.9829 H 0 0 0 0 0 0 4.1016 0.4527 -6.7266 H 0 0 0 0 0 0 4.0168 -0.7790 -8.7324 H 0 0 0 0 0 0 2.4956 0.0443 -9.0352 H 0 0 0 0 0 0 2.9708 -2.7473 -8.1278 H 0 0 0 0 0 0 1.5358 -2.0995 -8.9060 H 0 0 0 0 0 0 1.4085 -2.7713 -6.2937 H 0 0 0 0 0 0 0.6410 -1.3371 -6.8890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 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 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 38 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC02217978 > 36.13 > 0.000112305 > 1 $$$$ ZINC02218675 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -15.0176 4.7453 0.2740 C 0 0 0 0 0 0 -13.7523 5.1374 -0.4985 C 0 0 0 0 0 0 -12.4888 4.4710 0.0568 C 0 0 0 0 0 0 -11.3806 4.8965 -0.7228 O 0 0 0 0 0 0 -10.1309 4.4168 -0.3980 C 0 0 0 0 0 0 -9.0540 4.8591 -1.1906 C 0 0 0 0 0 0 -7.7398 4.4223 -0.9339 C 0 0 0 0 0 0 -7.4783 3.5299 0.1268 C 0 0 0 0 0 0 -8.5554 3.0830 0.9253 C 0 0 0 0 0 0 -9.8695 3.5206 0.6675 C 0 0 0 0 0 0 -6.0965 3.0887 0.3742 C 0 0 0 0 0 0 -5.7974 2.2775 1.3251 N 0 0 0 0 0 0 -4.4936 1.9379 1.4624 N 0 0 0 0 0 0 -4.0175 1.1087 2.4040 C 0 0 0 0 0 0 -4.7281 0.5657 3.2476 O 0 0 0 0 0 0 -2.5121 0.8409 2.4033 C 0 0 0 0 0 0 -1.5642 1.7851 1.1576 S 0 0 0 0 0 0 0.0540 1.1773 1.5180 C 0 0 0 0 0 0 0.3451 0.2640 2.4468 N 0 0 0 0 0 0 1.7162 0.0615 2.3689 N 0 0 0 0 0 0 2.1737 0.8727 1.4048 C 0 0 0 0 0 0 1.1570 1.5719 0.8632 N 0 0 0 0 0 0 1.2223 2.4919 -0.2062 C 0 0 0 0 0 0 1.5814 2.0504 -1.4964 C 0 0 0 0 0 0 1.6616 2.9679 -2.5618 C 0 0 0 0 0 0 1.3821 4.3409 -2.3486 C 0 0 0 0 0 0 1.0239 4.7702 -1.0552 C 0 0 0 0 0 0 0.9442 3.8567 0.0128 C 0 0 0 0 0 0 1.4360 5.3051 -3.3301 O 0 0 0 0 0 0 1.8047 4.9070 -4.6426 C 0 0 0 0 0 0 3.5857 0.9341 1.0240 C 0 0 0 0 0 0 4.2266 2.1698 0.7801 C 0 0 0 0 0 0 5.5832 2.2061 0.4017 C 0 0 0 0 0 0 6.3101 1.0075 0.2696 C 0 0 0 0 0 0 5.6810 -0.2272 0.5194 C 0 0 0 0 0 0 4.3241 -0.2626 0.8964 C 0 0 0 0 0 0 -15.8965 5.2355 -0.1456 H 0 0 0 0 0 0 -15.1868 3.6689 0.2335 H 0 0 0 0 0 0 -14.9451 5.0348 1.3228 H 0 0 0 0 0 0 -13.6306 6.2208 -0.4704 H 0 0 0 0 0 0 -13.8699 4.8685 -1.5489 H 0 0 0 0 0 0 -12.5909 3.3856 0.0078 H 0 0 0 0 0 0 -12.3483 4.7562 1.1008 H 0 0 0 0 0 0 -9.2424 5.5426 -2.0055 H 0 0 0 0 0 0 -6.9353 4.7799 -1.5599 H 0 0 0 0 0 0 -8.3802 2.3989 1.7441 H 0 0 0 0 0 0 -10.6584 3.1516 1.3045 H 0 0 0 0 0 0 -5.3156 3.4750 -0.2830 H 0 0 0 0 0 0 -3.8409 2.3453 0.8079 H 0 0 0 0 0 0 -2.3591 -0.2263 2.2397 H 0 0 0 0 0 0 -2.1265 1.0697 3.3974 H 0 0 0 0 0 0 1.8012 1.0073 -1.6739 H 0 0 0 0 0 0 1.9414 2.5921 -3.5339 H 0 0 0 0 0 0 0.8093 5.8149 -0.8833 H 0 0 0 0 0 0 0.6692 4.2087 0.9968 H 0 0 0 0 0 0 1.8051 5.7792 -5.2962 H 0 0 0 0 0 0 2.8083 4.4800 -4.6628 H 0 0 0 0 0 0 1.0963 4.1872 -5.0548 H 0 0 0 0 0 0 3.6828 3.0967 0.8877 H 0 0 0 0 0 0 6.0673 3.1544 0.2167 H 0 0 0 0 0 0 7.3517 1.0351 -0.0174 H 0 0 0 0 0 0 6.2391 -1.1477 0.4254 H 0 0 0 0 0 0 3.8450 -1.2120 1.0917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 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 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 21 31 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02218675 > 28.4402 > 0.000121664 > 1 $$$$ ZINC02219143 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.1728 0.9570 -3.6282 C 0 0 0 0 0 0 4.6002 -0.1339 -2.9227 O 0 0 0 0 0 0 3.8481 0.1489 -1.8039 C 0 0 0 0 0 0 3.0836 -0.9027 -1.2624 C 0 0 0 0 0 0 2.2794 -0.6978 -0.1245 C 0 0 0 0 0 0 2.2310 0.5664 0.4994 C 0 0 0 0 0 0 3.0098 1.6190 -0.0293 C 0 0 0 0 0 0 3.8075 1.4165 -1.1726 C 0 0 0 0 0 0 1.3805 0.7587 1.6772 C 0 0 0 0 0 0 1.2643 -0.1683 2.6410 N 0 0 0 0 0 0 0.3876 0.3419 3.5884 N 0 0 0 0 0 0 0.0204 1.5421 3.1363 C 0 0 0 0 0 0 0.6226 1.8340 1.9741 N 0 0 0 0 0 0 0.4392 3.0026 1.2011 C 0 0 0 0 0 0 -0.1304 2.9115 -0.0827 C 0 0 0 0 0 0 -0.3311 4.0714 -0.8509 C 0 0 0 0 0 0 0.0234 5.3445 -0.3464 C 0 0 0 0 0 0 0.6140 5.4250 0.9309 C 0 0 0 0 0 0 0.8236 4.2649 1.7029 C 0 0 0 0 0 0 -0.1760 6.5221 -1.0326 O 0 0 0 0 0 0 -0.9759 6.4596 -2.2103 C 0 0 0 0 0 0 -1.0956 2.6301 3.9647 S 0 0 0 0 0 0 -2.3213 1.4070 4.5427 C 0 0 0 0 0 0 -3.3654 0.9694 3.5107 C 0 0 0 0 0 0 -4.2480 0.1866 3.8615 O 0 0 0 0 0 0 -3.2855 1.4834 2.2729 N 0 0 0 0 0 0 -4.2198 1.3056 1.3091 N 0 0 0 0 0 0 -3.9708 1.8379 0.1632 C 0 0 0 0 0 0 -4.9386 1.8260 -0.9614 C 0 0 0 0 0 0 -6.2720 1.4140 -0.7064 C 0 0 0 0 0 0 -7.2597 1.4731 -1.7073 C 0 0 0 0 0 0 -6.9330 1.9572 -2.9847 C 0 0 0 0 0 0 -5.6131 2.3584 -3.2593 C 0 0 0 0 0 0 -4.6027 2.2791 -2.2747 C 0 0 0 0 0 0 -3.2066 2.6731 -2.6820 C 0 0 0 0 0 0 -2.2399 1.9859 -2.2863 O 0 0 0 0 0 0 5.9505 1.4458 -3.0405 H 0 0 0 0 0 0 5.6342 0.5899 -4.5448 H 0 0 0 0 0 0 4.4169 1.6914 -3.9109 H 0 0 0 0 0 0 3.1032 -1.8737 -1.7345 H 0 0 0 0 0 0 1.6881 -1.5129 0.2679 H 0 0 0 0 0 0 2.9959 2.5933 0.4351 H 0 0 0 0 0 0 4.3777 2.2522 -1.5468 H 0 0 0 0 0 0 -0.4312 1.9587 -0.4992 H 0 0 0 0 0 0 -0.7763 3.9498 -1.8288 H 0 0 0 0 0 0 0.8933 6.3910 1.3237 H 0 0 0 0 0 0 1.2648 4.3513 2.6848 H 0 0 0 0 0 0 -0.4829 5.8905 -2.9996 H 0 0 0 0 0 0 -1.9537 6.0162 -2.0123 H 0 0 0 0 0 0 -1.1439 7.4673 -2.5889 H 0 0 0 0 0 0 -1.8284 0.5248 4.9504 H 0 0 0 0 0 0 -2.8651 1.8568 5.3726 H 0 0 0 0 0 0 -2.5331 2.1136 2.0358 H 0 0 0 0 0 0 -3.0166 2.3427 0.0088 H 0 0 0 0 0 0 -6.5534 1.0630 0.2759 H 0 0 0 0 0 0 -8.2689 1.1591 -1.4878 H 0 0 0 0 0 0 -7.6854 2.0165 -3.7567 H 0 0 0 0 0 0 -5.3480 2.7208 -4.2428 H 0 0 0 0 0 0 -3.0546 3.6720 -3.4196 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 22 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02219143 > 14.2385 > 0.000114628 > 1 $$$$ ZINC02219327 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.5870 2.6793 3.1238 C 0 0 0 0 0 0 -4.1295 2.3061 2.8169 C 0 0 0 0 0 0 -3.0910 3.1725 3.5588 C 0 0 1 0 0 0 -3.3465 4.2182 3.3794 H 0 0 0 0 0 0 -3.1104 2.9541 5.0811 C 0 0 0 0 0 0 -1.6950 2.9460 2.9941 C 0 0 0 0 0 0 -1.0133 3.9981 2.3474 C 0 0 0 0 0 0 0.2725 3.7931 1.8115 C 0 0 0 0 0 0 0.8988 2.5296 1.9216 C 0 0 0 0 0 0 0.2129 1.4775 2.5635 C 0 0 0 0 0 0 -1.0721 1.6843 3.1000 C 0 0 0 0 0 0 2.1719 2.2376 1.3658 N 0 0 0 0 0 0 3.1745 3.0748 1.0470 C 0 0 0 0 0 0 3.1685 4.2827 1.2684 O 0 0 0 0 0 0 4.4171 2.4317 0.4267 C 0 0 0 0 0 0 4.0584 0.9788 -0.6184 S 0 0 0 0 0 0 3.1989 1.8039 -1.9212 C 0 0 0 0 0 0 3.5782 2.9808 -2.4227 N 0 0 0 0 0 0 2.6599 3.2813 -3.4010 N 0 0 0 0 0 0 1.8053 2.2560 -3.4111 C 0 0 0 0 0 0 2.1004 1.2926 -2.5101 N 0 0 0 0 0 0 1.4095 0.0370 -2.2469 C 0 0 0 0 0 0 0.0021 0.2476 -1.7980 C 0 0 0 0 0 0 -1.2063 -0.2347 -2.2181 C 0 0 0 0 0 0 -2.1905 0.3838 -1.3978 C 0 0 0 0 0 0 -1.5082 1.1984 -0.5397 C 0 0 0 0 0 0 -0.1700 1.1234 -0.7707 O 0 0 0 0 0 0 0.6156 2.1934 -4.3201 C 0 0 0 0 0 0 0.6764 0.9577 -5.0237 O 0 0 0 0 0 0 -0.4075 0.5938 -5.7901 C 0 0 0 0 0 0 -1.5370 1.4190 -6.0211 C 0 0 0 0 0 0 -2.6063 0.9561 -6.8130 C 0 0 0 0 0 0 -2.5602 -0.3297 -7.3833 C 0 0 0 0 0 0 -1.4405 -1.1528 -7.1628 C 0 0 0 0 0 0 -0.3720 -0.6897 -6.3712 C 0 0 0 0 0 0 -5.7795 3.7314 2.9116 H 0 0 0 0 0 0 -6.2722 2.0893 2.5147 H 0 0 0 0 0 0 -5.8395 2.4942 4.1677 H 0 0 0 0 0 0 -3.9756 2.4213 1.7429 H 0 0 0 0 0 0 -3.9661 1.2496 3.0322 H 0 0 0 0 0 0 -2.3634 3.5804 5.5700 H 0 0 0 0 0 0 -4.0772 3.2122 5.5120 H 0 0 0 0 0 0 -2.8962 1.9183 5.3442 H 0 0 0 0 0 0 -1.4719 4.9715 2.2518 H 0 0 0 0 0 0 0.7574 4.6163 1.3073 H 0 0 0 0 0 0 0.6648 0.5003 2.6484 H 0 0 0 0 0 0 -1.5804 0.8662 3.5886 H 0 0 0 0 0 0 2.3673 1.2633 1.1964 H 0 0 0 0 0 0 5.0795 2.1248 1.2355 H 0 0 0 0 0 0 4.9627 3.1789 -0.1509 H 0 0 0 0 0 0 1.4330 -0.5678 -3.1532 H 0 0 0 0 0 0 1.9466 -0.5342 -1.4916 H 0 0 0 0 0 0 -1.3633 -0.9361 -3.0255 H 0 0 0 0 0 0 -3.2625 0.2540 -1.4331 H 0 0 0 0 0 0 -1.7996 1.8683 0.2577 H 0 0 0 0 0 0 -0.2892 2.2764 -3.7168 H 0 0 0 0 0 0 0.6443 3.0317 -5.0180 H 0 0 0 0 0 0 -1.6100 2.4129 -5.6069 H 0 0 0 0 0 0 -3.4634 1.5910 -6.9850 H 0 0 0 0 0 0 -3.3805 -0.6824 -7.9921 H 0 0 0 0 0 0 -1.3989 -2.1388 -7.6023 H 0 0 0 0 0 0 0.4857 -1.3257 -6.2075 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 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 20 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 27 1 0 0 0 23 24 2 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 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02219327 > 3_R_6_2_5_4 > -15.8045 > 0.000107685 > 1 > 3_R_6_2_5_4 $$$$ ZINC02219418 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.2009 -1.3044 -5.2059 C 0 0 0 0 0 0 8.0495 -1.9846 -4.1251 C 0 0 0 0 0 0 9.5251 -2.0225 -4.4994 C 0 0 0 0 0 0 9.9456 -3.0026 -5.4241 C 0 0 0 0 0 0 11.2933 -3.0905 -5.8157 C 0 0 0 0 0 0 12.2336 -2.1903 -5.2866 C 0 0 0 0 0 0 11.8262 -1.2084 -4.3651 C 0 0 0 0 0 0 10.4743 -1.1189 -3.9505 C 0 0 0 0 0 0 10.0387 -0.1152 -3.0391 N 0 0 0 0 0 0 10.7292 0.4346 -2.0216 C 0 0 0 0 0 0 11.8940 0.1605 -1.7406 O 0 0 0 0 0 0 9.9915 1.4584 -1.1624 C 0 0 0 0 0 0 8.8884 0.6773 0.0589 S 0 0 0 0 0 0 7.5543 1.8230 0.2615 C 0 0 0 0 0 0 6.7057 2.2052 -0.7161 C 0 0 0 0 0 0 5.5620 3.1686 -0.4340 C 0 0 2 0 0 0 5.5402 3.8640 -1.2743 H 0 0 0 0 0 0 5.8204 4.0031 0.8484 C 0 0 0 0 0 0 6.5657 3.2375 1.9522 C 0 0 0 0 0 0 6.4210 3.5441 3.1295 O 0 0 0 0 0 0 7.4143 2.2679 1.5779 N 0 0 0 0 0 0 4.2125 2.4602 -0.3909 C 0 0 0 0 0 0 3.1495 2.9261 -1.1918 C 0 0 0 0 0 0 1.9008 2.2769 -1.1625 C 0 0 0 0 0 0 1.6862 1.1574 -0.3357 C 0 0 0 0 0 0 2.7535 0.6929 0.4717 C 0 0 0 0 0 0 4.0040 1.3398 0.4428 C 0 0 0 0 0 0 0.4324 0.5883 -0.3728 O 0 0 0 0 0 0 0.1777 -0.5427 0.4515 C 0 0 0 0 0 0 -1.2476 -1.0472 0.3111 C 0 0 0 0 0 0 -2.2884 -0.1668 -0.0547 C 0 0 0 0 0 0 -3.6115 -0.6381 -0.1643 C 0 0 0 0 0 0 -3.9013 -1.9912 0.0974 C 0 0 0 0 0 0 -2.8679 -2.8719 0.4711 C 0 0 0 0 0 0 -1.5448 -2.4001 0.5805 C 0 0 0 0 0 0 6.8639 1.7355 -2.0531 C 0 0 0 0 0 0 7.1001 1.3460 -3.1176 N 0 0 0 0 0 0 6.1513 -1.2698 -4.9134 H 0 0 0 0 0 0 7.5310 -0.2798 -5.3789 H 0 0 0 0 0 0 7.2657 -1.8374 -6.1546 H 0 0 0 0 0 0 7.7028 -3.0093 -3.9857 H 0 0 0 0 0 0 7.8956 -1.4979 -3.1628 H 0 0 0 0 0 0 9.2281 -3.6943 -5.8413 H 0 0 0 0 0 0 11.6042 -3.8446 -6.5242 H 0 0 0 0 0 0 13.2692 -2.2484 -5.5880 H 0 0 0 0 0 0 12.5712 -0.5232 -3.9886 H 0 0 0 0 0 0 9.0674 0.1552 -3.1274 H 0 0 0 0 0 0 9.4494 2.1434 -1.8111 H 0 0 0 0 0 0 10.7221 2.0651 -0.6261 H 0 0 0 0 0 0 6.4555 4.8530 0.5976 H 0 0 0 0 0 0 4.8928 4.4241 1.2389 H 0 0 0 0 0 0 7.9593 1.8163 2.2983 H 0 0 0 0 0 0 3.2789 3.7840 -1.8357 H 0 0 0 0 0 0 1.0932 2.6406 -1.7810 H 0 0 0 0 0 0 2.6390 -0.1578 1.1256 H 0 0 0 0 0 0 4.7979 0.9667 1.0730 H 0 0 0 0 0 0 0.8623 -1.3508 0.1884 H 0 0 0 0 0 0 0.3403 -0.2877 1.4998 H 0 0 0 0 0 0 -2.0724 0.8733 -0.2536 H 0 0 0 0 0 0 -4.4034 0.0397 -0.4483 H 0 0 0 0 0 0 -4.9162 -2.3524 0.0134 H 0 0 0 0 0 0 -3.0903 -3.9094 0.6748 H 0 0 0 0 0 0 -0.7577 -3.0808 0.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 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 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 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 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 3 0 0 0 M END > ZINC02219418 > 16_R_15_22_18_17 > 24.2566 > 5.85876e-05 > 1 > 16_R_15_22_18_17 $$$$ ZINC02220424 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -12.5783 17.9370 0.2560 C 0 0 0 0 0 0 -13.3027 16.7163 0.2923 O 0 0 0 0 0 0 -12.6445 15.5594 -0.0619 C 0 0 0 0 0 0 -13.3912 14.3653 -0.0299 C 0 0 0 0 0 0 -12.7993 13.1344 -0.3732 C 0 0 0 0 0 0 -11.4424 13.0768 -0.7527 C 0 0 0 0 0 0 -10.6912 14.2713 -0.7957 C 0 0 0 0 0 0 -11.2833 15.5024 -0.4514 C 0 0 0 0 0 0 -10.8396 11.7864 -1.0905 C 0 0 0 0 0 0 -11.4585 10.8716 -1.8494 N 0 0 0 0 0 0 -10.5991 9.7850 -1.9472 N 0 0 0 0 0 0 -9.5179 10.1038 -1.2315 C 0 0 0 0 0 0 -9.6358 11.3286 -0.6962 N 0 0 0 0 0 0 -8.7071 11.9756 0.1480 C 0 0 0 0 0 0 -9.0241 12.2024 1.5030 C 0 0 0 0 0 0 -8.1064 12.8614 2.3438 C 0 0 0 0 0 0 -6.8583 13.3023 1.8372 C 0 0 0 0 0 0 -6.5534 13.0710 0.4811 C 0 0 0 0 0 0 -7.4673 12.4119 -0.3624 C 0 0 0 0 0 0 -5.9050 13.9554 2.5858 O 0 0 0 0 0 0 -6.1406 14.1191 3.9766 C 0 0 0 0 0 0 -8.1117 9.0675 -0.9820 S 0 0 0 0 0 0 -8.6542 7.6009 -1.9287 C 0 0 0 0 0 0 -7.6679 6.4320 -1.9251 C 0 0 0 0 0 0 -7.9189 5.4317 -2.5941 O 0 0 0 0 0 0 -6.5646 6.5680 -1.1738 N 0 0 0 0 0 0 -5.5888 5.6376 -1.0446 N 0 0 0 0 0 0 -4.6011 5.9455 -0.2802 C 0 0 0 0 0 0 -3.4650 5.0448 -0.0344 C 0 0 0 0 0 0 -2.4283 5.4752 0.8221 C 0 0 0 0 0 0 -1.3243 4.6396 1.0822 C 0 0 0 0 0 0 -1.2364 3.3609 0.4922 C 0 0 0 0 0 0 -2.2733 2.9310 -0.3646 C 0 0 0 0 0 0 -3.3804 3.7643 -0.6278 C 0 0 0 0 0 0 -0.0544 2.4722 0.7743 C 0 0 0 0 0 0 0.8410 2.8943 1.5404 O 0 0 0 0 0 0 -11.7348 17.9207 0.9475 H 0 0 0 0 0 0 -12.2180 18.1569 -0.7499 H 0 0 0 0 0 0 -13.2345 18.7537 0.5564 H 0 0 0 0 0 0 -14.4314 14.3959 0.2601 H 0 0 0 0 0 0 -13.3884 12.2285 -0.3457 H 0 0 0 0 0 0 -9.6546 14.2505 -1.0978 H 0 0 0 0 0 0 -10.6703 16.3893 -0.4965 H 0 0 0 0 0 0 -9.9727 11.8738 1.9031 H 0 0 0 0 0 0 -8.3850 13.0175 3.3745 H 0 0 0 0 0 0 -5.6030 13.4007 0.0870 H 0 0 0 0 0 0 -7.2107 12.2418 -1.3983 H 0 0 0 0 0 0 -6.2722 13.1577 4.4752 H 0 0 0 0 0 0 -5.2807 14.6105 4.4315 H 0 0 0 0 0 0 -7.0140 14.7458 4.1615 H 0 0 0 0 0 0 -8.8361 7.8890 -2.9645 H 0 0 0 0 0 0 -9.6016 7.2423 -1.5255 H 0 0 0 0 0 0 -6.4379 7.4277 -0.6599 H 0 0 0 0 0 0 -4.5825 6.9147 0.2208 H 0 0 0 0 0 0 -2.4655 6.4475 1.2892 H 0 0 0 0 0 0 -0.5297 4.9673 1.7378 H 0 0 0 0 0 0 -2.2054 1.9513 -0.8164 H 0 0 0 0 0 0 -4.1597 3.4104 -1.2869 H 0 0 0 0 0 0 -0.0079 1.3445 0.2347 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 22 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02220424 > 25.7013 > 8.59303e-05 > 1 $$$$ ZINC02220516 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.6427 -4.5257 -0.3871 C 0 0 0 0 0 0 -2.1136 -3.8205 0.8736 C 0 0 0 0 0 0 -2.9875 -4.4926 1.7539 C 0 0 0 0 0 0 -3.4295 -3.8685 2.9356 C 0 0 0 0 0 0 -2.9977 -2.5668 3.2491 C 0 0 0 0 0 0 -2.1267 -1.8865 2.3784 C 0 0 0 0 0 0 -1.6831 -2.5040 1.1861 C 0 0 0 0 0 0 -0.8169 -1.7785 0.3091 N 0 0 0 0 0 0 0.5260 -1.8941 0.5110 C 0 0 0 0 0 0 1.0350 -2.5885 1.3968 O 0 0 0 0 0 0 1.4106 -1.1229 -0.4243 C 0 0 0 0 0 0 2.8179 -1.1721 -0.3181 C 0 0 0 0 0 0 3.6181 -0.4362 -1.2135 C 0 0 0 0 0 0 3.0124 0.3480 -2.2140 C 0 0 0 0 0 0 1.6088 0.3969 -2.3197 C 0 0 0 0 0 0 0.8029 -0.3377 -1.4262 C 0 0 0 0 0 0 -0.5871 -0.2736 -1.5499 N 0 0 0 0 0 0 -1.3346 -0.9514 -0.7302 C 0 0 0 0 0 0 -3.1653 -0.9411 -0.7996 S 0 0 0 0 0 0 -3.4667 0.1754 -2.2078 C 0 0 0 0 0 0 -4.9405 0.3949 -2.5516 C 0 0 0 0 0 0 -5.2306 1.0978 -3.5167 O 0 0 0 0 0 0 -5.8598 -0.1969 -1.7727 N 0 0 0 0 0 0 -7.1977 -0.0924 -1.9574 N 0 0 0 0 0 0 -7.9506 -0.7213 -1.1309 C 0 0 0 0 0 0 -9.3888 -0.7011 -1.2050 C 0 0 0 0 0 0 -10.1144 -1.3886 -0.2990 C 0 0 0 0 0 0 -11.5899 -1.4717 -0.2347 C 0 0 0 0 0 0 -12.4012 -0.7946 -1.1758 C 0 0 0 0 0 0 -13.8036 -0.8757 -1.1119 C 0 0 0 0 0 0 -14.4145 -1.6373 -0.1028 C 0 0 0 0 0 0 -13.6222 -2.3162 0.8401 C 0 0 0 0 0 0 -12.2062 -2.2426 0.7866 C 0 0 0 0 0 0 -11.3860 -2.8913 1.6895 O 0 0 0 0 0 0 -11.9841 -3.6661 2.7185 C 0 0 0 0 0 0 -0.5579 -4.6365 -0.3762 H 0 0 0 0 0 0 -2.0767 -5.5222 -0.4719 H 0 0 0 0 0 0 -1.9259 -3.9614 -1.2755 H 0 0 0 0 0 0 -3.3194 -5.4968 1.5323 H 0 0 0 0 0 0 -4.0934 -4.3935 3.6073 H 0 0 0 0 0 0 -3.3295 -2.0923 4.1613 H 0 0 0 0 0 0 -1.7971 -0.8890 2.6318 H 0 0 0 0 0 0 3.2837 -1.7740 0.4501 H 0 0 0 0 0 0 4.6950 -0.4737 -1.1321 H 0 0 0 0 0 0 3.6245 0.9133 -2.9017 H 0 0 0 0 0 0 1.1523 1.0016 -3.0904 H 0 0 0 0 0 0 -3.0165 1.1459 -1.9972 H 0 0 0 0 0 0 -2.9664 -0.2221 -3.0913 H 0 0 0 0 0 0 -5.5539 -0.7639 -0.9950 H 0 0 0 0 0 0 -7.5408 -1.3164 -0.3123 H 0 0 0 0 0 0 -9.8436 -0.1266 -1.9967 H 0 0 0 0 0 0 -9.5905 -1.9428 0.4675 H 0 0 0 0 0 0 -11.9631 -0.2015 -1.9627 H 0 0 0 0 0 0 -14.4086 -0.3525 -1.8383 H 0 0 0 0 0 0 -15.4917 -1.7015 -0.0512 H 0 0 0 0 0 0 -14.1313 -2.8899 1.5984 H 0 0 0 0 0 0 -11.2019 -4.1052 3.3376 H 0 0 0 0 0 0 -12.6108 -3.0526 3.3671 H 0 0 0 0 0 0 -12.5767 -4.4849 2.3083 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02220516 > 35.6533 > 9.44323e-05 > 1 $$$$ ZINC02220962 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.9612 -6.8997 -3.7211 C 0 0 0 0 0 0 -2.5208 -5.6046 -4.1022 O 0 0 0 0 0 0 -2.0391 -4.7672 -3.1205 C 0 0 0 0 0 0 -1.5390 -3.5183 -3.5389 C 0 0 0 0 0 0 -1.0301 -2.5941 -2.6073 C 0 0 0 0 0 0 -1.0221 -2.9108 -1.2311 C 0 0 0 0 0 0 -1.5149 -4.1627 -0.8021 C 0 0 0 0 0 0 -2.0205 -5.0842 -1.7393 C 0 0 0 0 0 0 -0.5324 -1.9659 -0.2787 N 0 0 0 0 0 0 0.7694 -2.0791 0.1079 C 0 0 0 0 0 0 1.5327 -2.9650 -0.2899 O 0 0 0 0 0 0 1.2705 -1.0480 1.0762 C 0 0 0 0 0 0 2.6041 -1.0580 1.5407 C 0 0 0 0 0 0 3.0416 -0.0727 2.4471 C 0 0 0 0 0 0 2.1474 0.9214 2.8886 C 0 0 0 0 0 0 0.8173 0.9309 2.4253 C 0 0 0 0 0 0 0.3738 -0.0527 1.5180 C 0 0 0 0 0 0 -0.9509 -0.0256 1.0749 N 0 0 0 0 0 0 -1.3645 -0.9300 0.2379 C 0 0 0 0 0 0 -3.0840 -1.0065 -0.3903 S 0 0 0 0 0 0 -3.8395 0.4228 0.4505 C 0 0 0 0 0 0 -5.3165 0.6517 0.1272 C 0 0 0 0 0 0 -5.9437 1.4957 0.7626 O 0 0 0 0 0 0 -5.8637 -0.0852 -0.8525 N 0 0 0 0 0 0 -7.1561 0.0093 -1.2472 N 0 0 0 0 0 0 -7.5352 -0.7716 -2.1916 C 0 0 0 0 0 0 -8.8781 -0.7825 -2.7121 C 0 0 0 0 0 0 -9.2015 -1.6332 -3.7080 C 0 0 0 0 0 0 -10.5265 -1.7711 -4.3510 C 0 0 0 0 0 0 -11.6254 -0.9818 -3.9361 C 0 0 0 0 0 0 -12.8833 -1.1146 -4.5505 C 0 0 0 0 0 0 -13.0588 -2.0410 -5.5910 C 0 0 0 0 0 0 -11.9765 -2.8325 -6.0151 C 0 0 0 0 0 0 -10.7023 -2.7081 -5.4036 C 0 0 0 0 0 0 -9.6095 -3.4625 -5.7851 O 0 0 0 0 0 0 -9.7621 -4.3958 -6.8445 C 0 0 0 0 0 0 -3.2775 -7.4476 -4.6085 H 0 0 0 0 0 0 -2.1601 -7.4708 -3.2496 H 0 0 0 0 0 0 -3.8152 -6.8472 -3.0446 H 0 0 0 0 0 0 -1.5425 -3.2716 -4.5906 H 0 0 0 0 0 0 -0.6475 -1.6452 -2.9549 H 0 0 0 0 0 0 -1.5056 -4.4229 0.2467 H 0 0 0 0 0 0 -2.3874 -6.0301 -1.3719 H 0 0 0 0 0 0 3.2917 -1.8206 1.2015 H 0 0 0 0 0 0 4.0622 -0.0802 2.8024 H 0 0 0 0 0 0 2.4812 1.6779 3.5839 H 0 0 0 0 0 0 0.1376 1.6971 2.7702 H 0 0 0 0 0 0 -3.7411 0.2939 1.5289 H 0 0 0 0 0 0 -3.2890 1.3262 0.1869 H 0 0 0 0 0 0 -5.2941 -0.7670 -1.3325 H 0 0 0 0 0 0 -6.8541 -1.4832 -2.6626 H 0 0 0 0 0 0 -9.5909 -0.0977 -2.2800 H 0 0 0 0 0 0 -8.4349 -2.2915 -4.0928 H 0 0 0 0 0 0 -11.5235 -0.2617 -3.1399 H 0 0 0 0 0 0 -13.7122 -0.5044 -4.2217 H 0 0 0 0 0 0 -14.0241 -2.1452 -6.0649 H 0 0 0 0 0 0 -12.1540 -3.5315 -6.8172 H 0 0 0 0 0 0 -8.8106 -4.8975 -7.0204 H 0 0 0 0 0 0 -10.4972 -5.1629 -6.5978 H 0 0 0 0 0 0 -10.0496 -3.9017 -7.7735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02220962 > 38.3887 > 6.55639e-05 > 1 $$$$ ZINC02221096 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.0373 8.4190 1.6233 C 0 0 0 0 0 0 2.4894 7.3612 0.6761 C 0 0 0 0 0 0 3.2972 6.6494 -0.1437 C 0 0 0 0 0 0 2.9349 5.6438 -1.1572 C 0 0 0 0 0 0 3.5293 4.3664 -1.1033 C 0 0 0 0 0 0 3.2069 3.3878 -2.0639 C 0 0 0 0 0 0 2.2932 3.6845 -3.0932 C 0 0 0 0 0 0 1.7066 4.9623 -3.1631 C 0 0 0 0 0 0 2.0293 5.9384 -2.2008 C 0 0 0 0 0 0 1.0521 7.1334 0.6997 C 0 0 0 0 0 0 0.2273 7.7740 1.4475 N 0 0 0 0 0 0 -1.0813 7.4393 1.3468 N 0 0 0 0 0 0 -2.0706 8.0736 1.9913 C 0 0 0 0 0 0 -1.8945 9.0429 2.7254 O 0 0 0 0 0 0 -3.4807 7.5568 1.7258 C 0 0 0 0 0 0 -3.9521 7.7603 -0.0153 S 0 0 0 0 0 0 -4.1752 9.5066 0.0495 C 0 0 0 0 0 0 -5.2442 10.0949 0.5863 N 0 0 0 0 0 0 -5.0191 11.4608 0.4776 N 0 0 0 0 0 0 -3.8312 11.6109 -0.1259 C 0 0 0 0 0 0 -3.2917 10.4081 -0.4053 N 0 0 0 0 0 0 -2.0325 10.1495 -0.9914 C 0 0 0 0 0 0 -0.8531 10.5785 -0.3484 C 0 0 0 0 0 0 0.4027 10.3451 -0.9402 C 0 0 0 0 0 0 0.4949 9.6724 -2.1835 C 0 0 0 0 0 0 -0.6888 9.2389 -2.8128 C 0 0 0 0 0 0 -1.9467 9.4760 -2.2271 C 0 0 0 0 0 0 1.6782 9.4008 -2.8322 O 0 0 0 0 0 0 2.8840 9.8845 -2.2577 C 0 0 0 0 0 0 -3.2458 12.9217 -0.4077 C 0 0 0 0 0 0 -2.6604 13.2063 -1.6618 C 0 0 0 0 0 0 -2.0895 14.4702 -1.9100 C 0 0 0 0 0 0 -2.1045 15.4590 -0.9075 C 0 0 0 0 0 0 -2.6927 15.1846 0.3422 C 0 0 0 0 0 0 -3.2624 13.9201 0.5899 C 0 0 0 0 0 0 2.5671 9.3854 1.4362 H 0 0 0 0 0 0 2.8407 8.1420 2.6600 H 0 0 0 0 0 0 4.1142 8.5434 1.5079 H 0 0 0 0 0 0 4.3580 6.8494 -0.0887 H 0 0 0 0 0 0 4.2329 4.1304 -0.3176 H 0 0 0 0 0 0 3.6638 2.4100 -2.0124 H 0 0 0 0 0 0 2.0490 2.9353 -3.8328 H 0 0 0 0 0 0 1.0153 5.1976 -3.9594 H 0 0 0 0 0 0 1.5861 6.9205 -2.2744 H 0 0 0 0 0 0 0.6991 6.3538 0.0247 H 0 0 0 0 0 0 -1.3074 6.6890 0.7106 H 0 0 0 0 0 0 -3.5323 6.5019 1.9935 H 0 0 0 0 0 0 -4.1932 8.0813 2.3644 H 0 0 0 0 0 0 -0.9058 11.0825 0.6071 H 0 0 0 0 0 0 1.2800 10.6861 -0.4122 H 0 0 0 0 0 0 -0.6285 8.7253 -3.7613 H 0 0 0 0 0 0 -2.8426 9.1426 -2.7313 H 0 0 0 0 0 0 2.8776 10.9722 -2.1751 H 0 0 0 0 0 0 3.0625 9.4502 -1.2741 H 0 0 0 0 0 0 3.7229 9.6062 -2.8952 H 0 0 0 0 0 0 -2.6500 12.4567 -2.4393 H 0 0 0 0 0 0 -1.6424 14.6818 -2.8706 H 0 0 0 0 0 0 -1.6685 16.4293 -1.0978 H 0 0 0 0 0 0 -2.7093 15.9431 1.1115 H 0 0 0 0 0 0 -3.7148 13.7109 1.5494 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 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 30 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02221096 > 25.1382 > 0.000133313 > 1 $$$$ ZINC02225163 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7711 11.7956 1.1006 C 0 0 0 0 0 0 3.3298 11.7708 -0.1910 C 0 0 0 0 0 0 3.9674 10.6066 -0.6613 C 0 0 0 0 0 0 4.0510 9.4561 0.1550 C 0 0 0 0 0 0 3.4924 9.4929 1.4549 C 0 0 0 0 0 0 2.8540 10.6569 1.9234 C 0 0 0 0 0 0 4.7151 8.1864 -0.3936 C 0 0 0 0 0 0 5.4764 7.3891 0.6749 C 0 0 0 0 0 0 4.8916 6.3051 1.3765 C 0 0 0 0 0 0 5.6220 5.6156 2.3632 C 0 0 0 0 0 0 6.9415 6.0011 2.6640 C 0 0 0 0 0 0 7.5301 7.0792 1.9775 C 0 0 0 0 0 0 6.8003 7.7693 0.9904 C 0 0 0 0 0 0 3.7185 7.3259 -1.2039 C 0 0 0 0 0 0 4.1305 6.5798 -2.0922 O 0 0 0 0 0 0 2.4182 7.4448 -0.8912 N 0 0 0 0 0 0 1.4173 6.7157 -1.4402 N 0 0 0 0 0 0 0.2223 7.0441 -1.1048 C 0 0 0 0 0 0 -0.9659 6.3443 -1.5387 C 0 0 0 0 0 0 -2.2080 6.7272 -1.1919 C 0 0 0 0 0 0 -3.2169 5.8928 -1.6856 N 0 0 0 0 0 0 -2.7623 4.8257 -2.4555 C 0 0 0 0 0 0 -3.4217 3.9584 -3.0295 O 0 0 0 0 0 0 -0.9706 4.9113 -2.5495 S 0 0 0 0 0 0 -4.6228 6.0226 -1.2990 C 0 0 0 0 0 0 -4.9917 5.0928 -0.1569 C 0 0 0 0 0 0 -5.6671 3.8777 -0.3965 C 0 0 0 0 0 0 -5.9742 3.0209 0.6791 C 0 0 0 0 0 0 -5.6008 3.3728 1.9924 C 0 0 0 0 0 0 -4.9167 4.5821 2.2433 C 0 0 0 0 0 0 -4.6225 5.4367 1.1608 C 0 0 0 0 0 0 -4.4968 4.9557 3.6400 C 0 0 0 0 0 0 -3.8551 6.0182 3.8076 O 0 0 0 0 0 0 -2.5712 8.1326 -0.2393 Cl 0 0 0 0 0 0 2.2799 12.6877 1.4622 H 0 0 0 0 0 0 3.2666 12.6453 -0.8225 H 0 0 0 0 0 0 4.3849 10.5982 -1.6584 H 0 0 0 0 0 0 3.5461 8.6305 2.1049 H 0 0 0 0 0 0 2.4276 10.6752 2.9167 H 0 0 0 0 0 0 5.4628 8.5095 -1.1194 H 0 0 0 0 0 0 3.8793 5.9869 1.1710 H 0 0 0 0 0 0 5.1666 4.7890 2.8899 H 0 0 0 0 0 0 7.4995 5.4706 3.4217 H 0 0 0 0 0 0 8.5416 7.3789 2.2096 H 0 0 0 0 0 0 7.2612 8.6004 0.4764 H 0 0 0 0 0 0 2.1567 8.1175 -0.1826 H 0 0 0 0 0 0 0.0365 7.8974 -0.4510 H 0 0 0 0 0 0 -4.8709 7.0462 -1.0226 H 0 0 0 0 0 0 -5.2508 5.7960 -2.1617 H 0 0 0 0 0 0 -5.9377 3.5914 -1.4024 H 0 0 0 0 0 0 -6.4873 2.0880 0.5013 H 0 0 0 0 0 0 -5.8255 2.7183 2.8228 H 0 0 0 0 0 0 -4.0996 6.3594 1.3673 H 0 0 0 0 0 0 -4.7969 4.1915 4.5842 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 14 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 43 1 0 0 0 12 13 1 0 0 0 12 44 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 46 1 0 0 0 17 18 2 0 0 0 18 19 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 34 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC02225163 > 38.7391 > 9.74019e-05 > 1 $$$$ ZINC02228145 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.3308 -4.3950 -2.1321 C 0 0 0 0 0 0 -7.9187 -3.8606 -2.0138 C 0 0 0 0 0 0 -7.2183 -3.9761 -0.7957 C 0 0 0 0 0 0 -5.9067 -3.4771 -0.6830 C 0 0 0 0 0 0 -5.2845 -2.8594 -1.7920 C 0 0 0 0 0 0 -5.9915 -2.7384 -3.0102 C 0 0 0 0 0 0 -7.3030 -3.2386 -3.1190 C 0 0 0 0 0 0 -3.9520 -2.3449 -1.6775 N 0 0 0 0 0 0 -3.8358 -1.0467 -1.2598 C 0 0 0 0 0 0 -4.8413 -0.3749 -1.0027 O 0 0 0 0 0 0 -2.4821 -0.4819 -1.1154 C 0 0 0 0 0 0 -2.3472 0.8002 -0.6813 C 0 0 0 0 0 0 -1.1377 1.5836 -0.3740 C 0 0 0 0 0 0 -1.0094 2.8727 -0.9229 C 0 0 0 0 0 0 0.1150 3.6650 -0.6298 C 0 0 0 0 0 0 1.1358 3.1805 0.2246 C 0 0 0 0 0 0 1.0138 1.8884 0.7843 C 0 0 0 0 0 0 -0.1307 1.1056 0.4907 C 0 0 0 0 0 0 2.0332 1.4617 1.6103 O 0 0 0 0 0 0 2.0812 0.0887 1.9634 C 0 0 0 0 0 0 2.2652 3.9013 0.5526 O 0 0 0 0 0 0 2.4284 5.2027 -0.0015 C 0 0 0 0 0 0 3.7137 5.8812 0.4356 C 0 0 0 0 0 0 4.6281 5.2417 1.3007 C 0 0 0 0 0 0 5.8126 5.9000 1.6868 C 0 0 0 0 0 0 6.0859 7.1978 1.2095 C 0 0 0 0 0 0 5.1801 7.8488 0.3437 C 0 0 0 0 0 0 3.9965 7.1800 -0.0366 C 0 0 0 0 0 0 5.4685 9.2344 -0.1681 C 0 0 0 0 0 0 4.6384 9.7747 -0.9339 O 0 0 0 0 0 0 -1.3595 -1.3481 -1.4989 C 0 0 0 0 0 0 -0.1730 -1.0330 -1.5025 O 0 0 0 0 0 0 -1.6661 -2.5898 -1.8792 N 0 0 0 0 0 0 -2.8855 -3.1587 -1.9879 C 0 0 0 0 0 0 -2.9323 -4.7552 -2.4828 S 0 0 0 0 0 0 -10.0491 -3.6206 -1.8619 H 0 0 0 0 0 0 -9.5405 -4.7185 -3.1520 H 0 0 0 0 0 0 -9.4806 -5.2494 -1.4715 H 0 0 0 0 0 0 -7.6837 -4.4464 0.0583 H 0 0 0 0 0 0 -5.3819 -3.5713 0.2562 H 0 0 0 0 0 0 -5.5321 -2.2633 -3.8644 H 0 0 0 0 0 0 -7.8335 -3.1407 -4.0550 H 0 0 0 0 0 0 -3.2506 1.3467 -0.4464 H 0 0 0 0 0 0 -1.7752 3.2654 -1.5760 H 0 0 0 0 0 0 0.1715 4.6462 -1.0752 H 0 0 0 0 0 0 -0.2516 0.1269 0.9251 H 0 0 0 0 0 0 3.0115 -0.1117 2.4946 H 0 0 0 0 0 0 1.2586 -0.1787 2.6274 H 0 0 0 0 0 0 2.0597 -0.5530 1.0811 H 0 0 0 0 0 0 2.4367 5.1450 -1.0910 H 0 0 0 0 0 0 1.5966 5.8418 0.2987 H 0 0 0 0 0 0 4.4248 4.2475 1.6699 H 0 0 0 0 0 0 6.5134 5.4139 2.3479 H 0 0 0 0 0 0 6.9917 7.7113 1.4998 H 0 0 0 0 0 0 3.3078 7.6841 -0.6996 H 0 0 0 0 0 0 -0.8822 -3.1737 -2.1266 H 0 0 0 0 0 0 6.5269 9.7995 0.1883 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 34 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 12 43 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC02228145 > 13.4568 > 0.00010231 > 1 $$$$ ZINC02230773 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.5506 16.5628 3.1032 C 0 0 0 0 0 0 -1.5073 16.0555 1.7774 O 0 0 0 0 0 0 -2.6075 15.3756 1.3048 C 0 0 0 0 0 0 -2.5340 14.8867 -0.0147 C 0 0 0 0 0 0 -3.6105 14.1814 -0.5847 C 0 0 0 0 0 0 -4.7808 13.9544 0.1682 C 0 0 0 0 0 0 -4.8658 14.4384 1.4899 C 0 0 0 0 0 0 -3.7871 15.1450 2.0559 C 0 0 0 0 0 0 -5.8697 13.2589 -0.4020 N 0 0 0 0 0 0 -7.0987 13.7416 -0.6712 C 0 0 0 0 0 0 -7.8827 12.7686 -1.1561 N 0 0 0 0 0 0 -7.1103 11.6161 -1.2019 N 0 0 0 0 0 0 -5.9090 11.9586 -0.7314 C 0 0 0 0 0 0 -4.5402 10.8612 -0.5339 S 0 0 0 0 0 0 -5.2920 9.3359 -1.2044 C 0 0 0 0 0 0 -4.3714 8.1150 -1.2125 C 0 0 0 0 0 0 -4.7849 7.0492 -1.6650 O 0 0 0 0 0 0 -3.1383 8.2734 -0.7082 N 0 0 0 0 0 0 -2.1968 7.3021 -0.6565 N 0 0 0 0 0 0 -1.0887 7.5932 -0.0738 C 0 0 0 0 0 0 0.0526 6.6529 0.0460 C 0 0 0 0 0 0 -0.0861 5.2505 0.3052 C 0 0 0 0 0 0 -1.3382 4.6157 0.5294 C 0 0 0 0 0 0 -1.4267 3.2326 0.7754 C 0 0 0 0 0 0 -0.2639 2.4466 0.8132 C 0 0 0 0 0 0 0.9881 3.0513 0.6129 C 0 0 0 0 0 0 1.0796 4.4377 0.3678 C 0 0 0 0 0 0 2.3531 5.0042 0.1945 C 0 0 0 0 0 0 2.4899 6.3808 -0.0307 C 0 0 0 0 0 0 1.3511 7.2182 -0.1052 C 0 0 0 0 0 0 1.4530 8.5806 -0.3303 O 0 0 0 0 0 0 2.7350 9.1477 -0.5616 C 0 0 0 0 0 0 -7.5705 15.1122 -0.4669 C 0 0 0 0 0 0 -6.7735 16.2231 -0.8244 C 0 0 0 0 0 0 -7.2408 17.5343 -0.6073 C 0 0 0 0 0 0 -8.5105 17.7442 -0.0360 C 0 0 0 0 0 0 -9.3141 16.6425 0.3150 C 0 0 0 0 0 0 -8.8454 15.3317 0.0987 C 0 0 0 0 0 0 -2.3553 17.2889 3.2264 H 0 0 0 0 0 0 -1.6709 15.7613 3.8333 H 0 0 0 0 0 0 -0.6121 17.0711 3.3245 H 0 0 0 0 0 0 -1.6386 15.0572 -0.5947 H 0 0 0 0 0 0 -3.5322 13.8164 -1.5988 H 0 0 0 0 0 0 -5.7600 14.2737 2.0740 H 0 0 0 0 0 0 -3.8909 15.5010 3.0693 H 0 0 0 0 0 0 -5.6218 9.5176 -2.2278 H 0 0 0 0 0 0 -6.1798 9.0861 -0.6226 H 0 0 0 0 0 0 -2.8799 9.1796 -0.3438 H 0 0 0 0 0 0 -0.9453 8.5945 0.3360 H 0 0 0 0 0 0 -2.2665 5.1641 0.5242 H 0 0 0 0 0 0 -2.3936 2.7770 0.9342 H 0 0 0 0 0 0 -0.3321 1.3847 1.0003 H 0 0 0 0 0 0 1.8799 2.4427 0.6521 H 0 0 0 0 0 0 3.2368 4.3847 0.2438 H 0 0 0 0 0 0 3.4902 6.7673 -0.1463 H 0 0 0 0 0 0 3.2163 8.7060 -1.4353 H 0 0 0 0 0 0 2.6253 10.2151 -0.7527 H 0 0 0 0 0 0 3.3842 9.0354 0.3078 H 0 0 0 0 0 0 -5.8020 16.0754 -1.2725 H 0 0 0 0 0 0 -6.6264 18.3794 -0.8830 H 0 0 0 0 0 0 -8.8708 18.7499 0.1277 H 0 0 0 0 0 0 -10.2917 16.8015 0.7471 H 0 0 0 0 0 0 -9.4665 14.4878 0.3654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 30 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 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 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02230773 > 46.9137 > 9.69289e-05 > 1 $$$$ ZINC02230826 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.6683 -5.6543 -2.3909 C 0 0 0 0 0 0 10.1104 -6.1642 -2.4351 C 0 0 0 0 0 0 10.9229 -5.2329 -1.7381 O 0 0 0 0 0 0 12.2832 -5.4634 -1.6621 C 0 0 0 0 0 0 12.9303 -6.5924 -2.2224 C 0 0 0 0 0 0 14.3243 -6.7473 -2.0990 C 0 0 0 0 0 0 15.0842 -5.7800 -1.4163 C 0 0 0 0 0 0 14.4525 -4.6549 -0.8549 C 0 0 0 0 0 0 13.0523 -4.4954 -0.9780 C 0 0 0 0 0 0 12.3199 -3.4047 -0.4476 N 0 0 0 0 0 0 12.7108 -2.2931 0.1944 C 0 0 0 0 0 0 13.8761 -2.0113 0.4621 O 0 0 0 0 0 0 11.5954 -1.3210 0.5833 C 0 0 0 0 0 0 9.9169 -2.0327 0.4700 S 0 0 0 0 0 0 8.9881 -0.5400 0.4007 C 0 0 0 0 0 0 9.3591 0.6332 0.9249 N 0 0 0 0 0 0 8.3324 1.5277 0.6335 N 0 0 0 0 0 0 7.4147 0.8278 -0.0440 C 0 0 0 0 0 0 7.7992 -0.4481 -0.2095 N 0 0 0 0 0 0 7.1106 -1.4737 -0.8904 C 0 0 0 0 0 0 6.4520 -2.4860 -0.1640 C 0 0 0 0 0 0 5.7737 -3.5160 -0.8435 C 0 0 0 0 0 0 5.7462 -3.5430 -2.2604 C 0 0 0 0 0 0 6.4012 -2.5199 -2.9745 C 0 0 0 0 0 0 7.0823 -1.4896 -2.2991 C 0 0 0 0 0 0 5.1203 -4.5173 -3.0053 O 0 0 0 0 0 0 4.4863 -5.5842 -2.3152 C 0 0 0 0 0 0 6.1269 1.3869 -0.5663 C 0 0 0 0 0 0 5.0788 0.5461 -0.0998 O 0 0 0 0 0 0 3.8169 0.7430 -0.6111 C 0 0 0 0 0 0 2.8640 -0.2641 -0.3591 C 0 0 0 0 0 0 1.5481 -0.1489 -0.8467 C 0 0 0 0 0 0 1.1712 0.9840 -1.5915 C 0 0 0 0 0 0 2.1120 1.9997 -1.8450 C 0 0 0 0 0 0 3.4288 1.8834 -1.3579 C 0 0 0 0 0 0 7.9935 -6.3332 -2.9124 H 0 0 0 0 0 0 8.3178 -5.5564 -1.3633 H 0 0 0 0 0 0 8.5868 -4.6754 -2.8637 H 0 0 0 0 0 0 10.4365 -6.2559 -3.4722 H 0 0 0 0 0 0 10.1700 -7.1478 -1.9667 H 0 0 0 0 0 0 12.3795 -7.3542 -2.7515 H 0 0 0 0 0 0 14.8119 -7.6105 -2.5284 H 0 0 0 0 0 0 16.1538 -5.8987 -1.3202 H 0 0 0 0 0 0 15.0609 -3.9314 -0.3341 H 0 0 0 0 0 0 11.3201 -3.4833 -0.5821 H 0 0 0 0 0 0 11.6695 -0.4593 -0.0808 H 0 0 0 0 0 0 11.7651 -0.9572 1.5972 H 0 0 0 0 0 0 6.4679 -2.4761 0.9164 H 0 0 0 0 0 0 5.2850 -4.2753 -0.2529 H 0 0 0 0 0 0 6.3846 -2.5325 -4.0545 H 0 0 0 0 0 0 7.5857 -0.7204 -2.8662 H 0 0 0 0 0 0 5.1985 -6.1450 -1.7083 H 0 0 0 0 0 0 3.6752 -5.2228 -1.6816 H 0 0 0 0 0 0 4.0552 -6.2751 -3.0396 H 0 0 0 0 0 0 6.1683 1.4085 -1.6563 H 0 0 0 0 0 0 5.9983 2.4057 -0.1979 H 0 0 0 0 0 0 3.1497 -1.1364 0.2105 H 0 0 0 0 0 0 0.8289 -0.9301 -0.6482 H 0 0 0 0 0 0 0.1613 1.0748 -1.9654 H 0 0 0 0 0 0 1.8220 2.8722 -2.4125 H 0 0 0 0 0 0 4.1184 2.6872 -1.5656 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 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 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 18 28 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 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 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02230826 > 6.91486 > 9.91674e-05 > 1 $$$$ ZINC02230867 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -1.0654 3.8508 -0.1539 C 0 0 0 0 0 0 -0.5162 2.4323 -0.1880 C 0 0 0 0 0 0 0.8078 2.1823 -0.2466 C 0 0 0 0 0 0 1.3151 0.8330 -0.2781 C 0 0 0 0 0 0 0.4451 -0.1877 -0.2504 C 0 0 0 0 0 0 -0.9549 0.0114 -0.1904 N 0 0 0 0 0 0 -1.4895 1.3416 -0.1535 C 0 0 0 0 0 0 -2.7745 1.5266 -0.0941 N 0 0 0 0 0 0 -3.6477 0.4429 -0.0664 C 0 0 0 0 0 0 -3.2103 -0.8261 -0.1109 C 0 0 0 0 0 0 -1.7688 -1.0925 -0.1738 C 0 0 0 0 0 0 -1.3386 -2.2479 -0.2102 O 0 0 0 0 0 0 -4.1444 -1.9324 -0.1142 C 0 0 0 0 0 0 -5.4766 -1.7036 -0.0909 C 0 0 0 0 0 0 -5.9255 -0.3298 -0.0512 C 0 0 0 0 0 0 -7.8768 -0.8667 -0.0571 H 0 0 0 0 0 0 -5.0263 0.7083 -0.0214 N 0 0 0 0 0 0 -5.5008 2.1150 0.0618 C 0 0 0 0 0 0 -5.7460 2.7151 -1.3321 C 0 0 0 0 0 0 -6.3153 4.1149 -1.2399 C 0 0 0 0 0 0 -7.6611 4.3665 -1.5784 C 0 0 0 0 0 0 -8.1854 5.6706 -1.4809 C 0 0 0 0 0 0 -7.3684 6.7421 -1.0431 C 0 0 0 0 0 0 -6.0251 6.4799 -0.7114 C 0 0 0 0 0 0 -5.4969 5.1791 -0.8099 C 0 0 0 0 0 0 -7.7962 8.0445 -0.9157 O 0 0 0 0 0 0 -9.1303 8.3553 -1.2912 C 0 0 0 0 0 0 -6.4374 -2.8274 -0.1105 C 0 0 0 0 0 0 -7.6577 -2.6675 -0.1076 O 0 0 0 0 0 0 -5.9095 -4.0617 -0.1315 N 0 0 0 0 0 0 -6.7094 -5.2831 -0.1532 C 0 0 0 0 0 0 -5.8161 -6.5317 -0.1751 C 0 0 0 0 0 0 -6.6347 -7.8067 -0.1981 C 0 0 0 0 0 0 -7.0224 -8.4223 1.0111 C 0 0 0 0 0 0 -7.7882 -9.6041 0.9889 C 0 0 0 0 0 0 -8.1695 -10.1742 -0.2408 C 0 0 0 0 0 0 -7.7847 -9.5624 -1.4492 C 0 0 0 0 0 0 -7.0189 -8.3806 -1.4288 C 0 0 0 0 0 0 -0.2619 4.5875 -0.1876 H 0 0 0 0 0 0 -1.7187 4.0325 -1.0082 H 0 0 0 0 0 0 -1.6351 4.0220 0.7602 H 0 0 0 0 0 0 1.5108 3.0036 -0.2710 H 0 0 0 0 0 0 2.3806 0.6475 -0.3234 H 0 0 0 0 0 0 0.7861 -1.2153 -0.2720 H 0 0 0 0 0 0 -3.7305 -2.9308 -0.1451 H 0 0 0 0 0 0 -6.4070 2.1715 0.6630 H 0 0 0 0 0 0 -4.7882 2.7333 0.6085 H 0 0 0 0 0 0 -4.8086 2.7659 -1.8890 H 0 0 0 0 0 0 -6.4143 2.0835 -1.9189 H 0 0 0 0 0 0 -8.3051 3.5713 -1.9243 H 0 0 0 0 0 0 -9.2187 5.8276 -1.7512 H 0 0 0 0 0 0 -5.3946 7.2937 -0.3820 H 0 0 0 0 0 0 -4.4599 5.0131 -0.5551 H 0 0 0 0 0 0 -9.3131 8.1259 -2.3419 H 0 0 0 0 0 0 -9.8533 7.8221 -0.6726 H 0 0 0 0 0 0 -9.3033 9.4226 -1.1529 H 0 0 0 0 0 0 -4.9083 -4.1786 -0.1319 H 0 0 0 0 0 0 -7.3612 -5.3083 0.7226 H 0 0 0 0 0 0 -7.3609 -5.2774 -1.0295 H 0 0 0 0 0 0 -5.1627 -6.5188 -1.0488 H 0 0 0 0 0 0 -5.1634 -6.5500 0.6990 H 0 0 0 0 0 0 -6.7357 -7.9954 1.9614 H 0 0 0 0 0 0 -8.0829 -10.0760 1.9153 H 0 0 0 0 0 0 -8.7557 -11.0820 -0.2572 H 0 0 0 0 0 0 -8.0767 -10.0023 -2.3921 H 0 0 0 0 0 0 -6.7295 -7.9214 -2.3631 H 0 0 0 0 0 0 -7.2515 -0.0498 -0.0392 N 0 3 0 0 0 0 -7.6573 0.8740 -0.0025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 1 0 0 0 17 18 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 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 26 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 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02230867 > 75.9298 > 4.77123e-05 > 1 $$$$ ZINC02231507 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 14.8888 -9.1781 -2.8673 C 0 0 0 0 0 0 15.1991 -7.7515 -3.3327 C 0 0 0 0 0 0 14.2907 -6.7309 -2.6753 C 0 0 0 0 0 0 14.6651 -6.1288 -1.4577 C 0 0 0 0 0 0 13.8216 -5.1841 -0.8419 C 0 0 0 0 0 0 12.5853 -4.8338 -1.4369 C 0 0 0 0 0 0 12.2197 -5.4382 -2.6588 C 0 0 0 0 0 0 13.0638 -6.3825 -3.2737 C 0 0 0 0 0 0 11.6787 -3.8841 -0.8916 N 0 0 0 0 0 0 11.6561 -3.2885 0.3140 C 0 0 0 0 0 0 12.4742 -3.4866 1.2083 O 0 0 0 0 0 0 10.5134 -2.3038 0.5661 C 0 0 0 0 0 0 9.3087 -2.1587 -0.8005 S 0 0 0 0 0 0 8.2079 -0.9866 -0.0748 C 0 0 0 0 0 0 8.3748 -0.3921 1.1124 N 0 0 0 0 0 0 7.2783 0.4467 1.2858 N 0 0 0 0 0 0 6.5268 0.2993 0.1891 C 0 0 0 0 0 0 7.0793 -0.5733 -0.6684 N 0 0 0 0 0 0 6.5801 -0.9656 -1.9272 C 0 0 0 0 0 0 5.5316 -1.9032 -2.0120 C 0 0 0 0 0 0 5.0228 -2.2832 -3.2687 C 0 0 0 0 0 0 5.5628 -1.7313 -4.4574 C 0 0 0 0 0 0 6.6152 -0.7991 -4.3588 C 0 0 0 0 0 0 7.1240 -0.4137 -3.1040 C 0 0 0 0 0 0 5.1278 -2.0436 -5.7263 O 0 0 0 0 0 0 4.0531 -2.9618 -5.8644 C 0 0 0 0 0 0 3.7513 -3.1283 -7.3546 C 0 0 0 0 0 0 5.2394 1.0176 -0.0703 C 0 0 0 0 0 0 4.2039 0.0439 -0.0314 O 0 0 0 0 0 0 2.9269 0.4395 -0.3591 C 0 0 0 0 0 0 1.9475 -0.5715 -0.4291 C 0 0 0 0 0 0 0.6145 -0.2625 -0.7615 C 0 0 0 0 0 0 0.2468 1.0696 -1.0265 C 0 0 0 0 0 0 1.2142 2.0894 -0.9562 C 0 0 0 0 0 0 2.5478 1.7798 -0.6237 C 0 0 0 0 0 0 13.8620 -9.4552 -3.1076 H 0 0 0 0 0 0 15.5507 -9.8984 -3.3481 H 0 0 0 0 0 0 15.0165 -9.2752 -1.7887 H 0 0 0 0 0 0 15.0951 -7.6818 -4.4162 H 0 0 0 0 0 0 16.2381 -7.5051 -3.1098 H 0 0 0 0 0 0 15.6023 -6.3882 -0.9872 H 0 0 0 0 0 0 14.1514 -4.7412 0.0852 H 0 0 0 0 0 0 11.2837 -5.1865 -3.1357 H 0 0 0 0 0 0 12.7648 -6.8401 -4.2054 H 0 0 0 0 0 0 10.9003 -3.6231 -1.4795 H 0 0 0 0 0 0 10.9476 -1.3241 0.7685 H 0 0 0 0 0 0 9.9913 -2.6138 1.4721 H 0 0 0 0 0 0 5.1075 -2.3262 -1.1124 H 0 0 0 0 0 0 4.2159 -2.9991 -3.2923 H 0 0 0 0 0 0 7.0339 -0.3751 -5.2598 H 0 0 0 0 0 0 7.9308 0.3029 -3.0509 H 0 0 0 0 0 0 4.3201 -3.9284 -5.4343 H 0 0 0 0 0 0 3.1655 -2.5903 -5.3498 H 0 0 0 0 0 0 4.6224 -3.5084 -7.8886 H 0 0 0 0 0 0 2.9297 -3.8272 -7.5115 H 0 0 0 0 0 0 3.4722 -2.1753 -7.8044 H 0 0 0 0 0 0 5.2943 1.5059 -1.0445 H 0 0 0 0 0 0 5.0870 1.7783 0.6968 H 0 0 0 0 0 0 2.2235 -1.5956 -0.2249 H 0 0 0 0 0 0 -0.1255 -1.0481 -0.8109 H 0 0 0 0 0 0 -0.7760 1.3090 -1.2803 H 0 0 0 0 0 0 0.9321 3.1131 -1.1558 H 0 0 0 0 0 0 3.2567 2.5919 -0.5753 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 28 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 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 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02231507 > 10.8316 > 7.90241e-05 > 1 $$$$ ZINC02232438 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 4.5841 -1.4377 -1.8891 C 0 0 0 0 0 0 3.7434 -0.2435 -1.8669 N 0 0 0 0 0 0 3.8656 0.6854 -2.8505 C 0 0 0 0 0 0 4.6616 0.5883 -3.7858 O 0 0 0 0 0 0 2.9568 1.8758 -2.7175 C 0 0 0 0 0 0 3.0078 2.9302 -3.6564 C 0 0 0 0 0 0 2.1652 4.0488 -3.5129 C 0 0 0 0 0 0 1.2733 4.1200 -2.4269 C 0 0 0 0 0 0 1.2182 3.0717 -1.4878 C 0 0 0 0 0 0 2.0504 1.9362 -1.6304 C 0 0 0 0 0 0 2.0240 0.8093 -0.6650 C 0 0 0 0 0 0 2.8502 -0.1785 -0.8111 N 0 0 0 0 0 0 1.1191 0.7269 0.4938 C 0 0 0 0 0 0 1.6638 0.5938 1.7854 C 0 0 0 0 0 0 0.7967 0.5154 2.8918 C 0 0 0 0 0 0 -0.6094 0.5614 2.7099 C 0 0 0 0 0 0 -1.1389 0.6840 1.4040 C 0 0 0 0 0 0 -0.2730 0.7678 0.2883 C 0 0 0 0 0 0 -2.5511 0.7512 1.3026 N 0 0 0 0 0 0 -3.3561 0.4765 0.2636 C 0 0 0 0 0 0 -2.9519 0.1072 -0.8370 O 0 0 0 0 0 0 -4.8681 0.6349 0.4840 C 0 0 0 0 0 0 -5.2398 1.4603 1.6489 N 0 0 0 0 0 0 -5.7640 2.7004 1.4586 C 0 0 0 0 0 0 -5.8718 3.2400 0.3579 O 0 0 0 0 0 0 -6.2253 3.3991 2.7074 C 0 0 0 0 0 0 -6.8260 4.6761 2.6367 C 0 0 0 0 0 0 -7.2855 5.3103 3.8063 C 0 0 0 0 0 0 -7.1543 4.6664 5.0503 C 0 0 0 0 0 0 -6.5544 3.3945 5.1271 C 0 0 0 0 0 0 -6.0708 2.7568 3.9599 C 0 0 0 0 0 0 -5.4284 1.4208 3.9971 C 0 0 0 0 0 0 -5.0878 0.8452 2.8869 N 0 0 0 0 0 0 -5.1431 0.6691 5.2324 C 0 0 0 0 0 0 -4.3690 1.2724 6.2459 C 0 0 0 0 0 0 -4.0970 0.5498 7.4247 C 0 0 0 0 0 0 -4.5846 -0.7648 7.5757 C 0 0 0 0 0 0 -5.3454 -1.3639 6.5503 C 0 0 0 0 0 0 -5.6280 -0.6483 5.3697 C 0 0 0 0 0 0 -1.5151 0.4944 3.7493 O 0 0 0 0 0 0 -1.0432 0.0451 5.0111 C 0 0 0 0 0 0 5.6394 -1.1625 -1.8628 H 0 0 0 0 0 0 4.3887 -2.0935 -1.0397 H 0 0 0 0 0 0 4.4070 -2.0106 -2.8004 H 0 0 0 0 0 0 3.6978 2.8800 -4.4876 H 0 0 0 0 0 0 2.2071 4.8525 -4.2341 H 0 0 0 0 0 0 0.6295 4.9803 -2.3134 H 0 0 0 0 0 0 0.5298 3.1551 -0.6601 H 0 0 0 0 0 0 2.7346 0.5555 1.9289 H 0 0 0 0 0 0 1.2357 0.4254 3.8731 H 0 0 0 0 0 0 -0.6581 0.8690 -0.7160 H 0 0 0 0 0 0 -3.0343 0.9223 2.1759 H 0 0 0 0 0 0 -5.3097 1.0002 -0.4451 H 0 0 0 0 0 0 -5.2846 -0.3636 0.6192 H 0 0 0 0 0 0 -6.9413 5.1673 1.6800 H 0 0 0 0 0 0 -7.7472 6.2857 3.7458 H 0 0 0 0 0 0 -7.5183 5.1473 5.9469 H 0 0 0 0 0 0 -6.4790 2.9166 6.0926 H 0 0 0 0 0 0 -3.9843 2.2753 6.1250 H 0 0 0 0 0 0 -3.5098 1.0013 8.2114 H 0 0 0 0 0 0 -4.3721 -1.3176 8.4799 H 0 0 0 0 0 0 -5.7128 -2.3731 6.6693 H 0 0 0 0 0 0 -6.2101 -1.1073 4.5829 H 0 0 0 0 0 0 -0.4951 -0.8944 4.9255 H 0 0 0 0 0 0 -0.4073 0.7934 5.4852 H 0 0 0 0 0 0 -1.8910 -0.1348 5.6703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 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 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 33 1 0 0 0 23 24 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC02232438 > 59.9659 > 0.000104267 > 1 $$$$ ZINC02233065 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -8.3997 15.9654 0.6071 C 0 0 0 0 0 0 -9.2130 14.8153 0.4271 O 0 0 0 0 0 0 -8.6141 13.6585 -0.0198 C 0 0 0 0 0 0 -9.4516 12.5437 -0.2202 C 0 0 0 0 0 0 -8.9259 11.3181 -0.6729 C 0 0 0 0 0 0 -7.5458 11.1859 -0.9298 C 0 0 0 0 0 0 -6.7024 12.3019 -0.7392 C 0 0 0 0 0 0 -7.2286 13.5278 -0.2861 C 0 0 0 0 0 0 -7.0145 9.9000 -1.3838 C 0 0 0 0 0 0 -7.6174 9.1535 -2.3192 N 0 0 0 0 0 0 -6.8423 8.0135 -2.4838 N 0 0 0 0 0 0 -5.8239 8.1337 -1.6295 C 0 0 0 0 0 0 -5.9010 9.2835 -0.9418 N 0 0 0 0 0 0 -5.0217 9.7252 0.0710 C 0 0 0 0 0 0 -5.4724 9.8242 1.4034 C 0 0 0 0 0 0 -4.6027 10.2798 2.4130 C 0 0 0 0 0 0 -3.2684 10.6416 2.1007 C 0 0 0 0 0 0 -2.8292 10.5378 0.7658 C 0 0 0 0 0 0 -3.6957 10.0845 -0.2465 C 0 0 0 0 0 0 -2.3520 11.0963 3.0222 O 0 0 0 0 0 0 -2.7660 11.2221 4.3750 C 0 0 0 0 0 0 -4.5429 6.9409 -1.3957 S 0 0 0 0 0 0 -5.0643 5.7090 -2.6418 C 0 0 0 0 0 0 -4.1620 4.4787 -2.7424 C 0 0 0 0 0 0 -4.3854 3.6322 -3.6044 O 0 0 0 0 0 0 -3.1535 4.3850 -1.8633 N 0 0 0 0 0 0 -2.2669 3.3615 -1.8170 N 0 0 0 0 0 0 -1.3537 3.4230 -0.9189 C 0 0 0 0 0 0 -0.3449 2.4081 -0.7522 C 0 0 0 0 0 0 0.5865 2.5380 0.2137 C 0 0 0 0 0 0 1.6739 1.5858 0.5015 C 0 0 0 0 0 0 1.8539 0.3926 -0.2365 C 0 0 0 0 0 0 2.9079 -0.4894 0.0731 C 0 0 0 0 0 0 3.7944 -0.1894 1.1239 C 0 0 0 0 0 0 3.6245 0.9949 1.8646 C 0 0 0 0 0 0 2.5701 1.8756 1.5535 C 0 0 0 0 0 0 -9.0197 16.7943 0.9485 H 0 0 0 0 0 0 -7.6312 15.7959 1.3624 H 0 0 0 0 0 0 -7.9280 16.2705 -0.3280 H 0 0 0 0 0 0 -10.5107 12.6327 -0.0262 H 0 0 0 0 0 0 -9.5849 10.4748 -0.8247 H 0 0 0 0 0 0 -5.6450 12.2255 -0.9444 H 0 0 0 0 0 0 -6.5474 14.3539 -0.1526 H 0 0 0 0 0 0 -6.4883 9.5559 1.6567 H 0 0 0 0 0 0 -4.9850 10.3438 3.4201 H 0 0 0 0 0 0 -1.8138 10.8118 0.5187 H 0 0 0 0 0 0 -3.3379 10.0151 -1.2639 H 0 0 0 0 0 0 -3.0654 10.2594 4.7916 H 0 0 0 0 0 0 -1.9341 11.5947 4.9725 H 0 0 0 0 0 0 -3.5880 11.9320 4.4763 H 0 0 0 0 0 0 -5.1024 6.1837 -3.6229 H 0 0 0 0 0 0 -6.0749 5.3692 -2.4126 H 0 0 0 0 0 0 -3.0369 5.1278 -1.1885 H 0 0 0 0 0 0 -1.2859 4.2583 -0.2192 H 0 0 0 0 0 0 -0.3683 1.5603 -1.4194 H 0 0 0 0 0 0 0.5622 3.4092 0.8542 H 0 0 0 0 0 0 1.1908 0.1350 -1.0477 H 0 0 0 0 0 0 3.0348 -1.3976 -0.4980 H 0 0 0 0 0 0 4.6025 -0.8664 1.3608 H 0 0 0 0 0 0 4.3031 1.2286 2.6719 H 0 0 0 0 0 0 2.4543 2.7803 2.1320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 22 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02233065 > 21.109 > 0.000116213 > 1 $$$$ ZINC02234492 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.1662 6.3416 6.2140 C 0 0 0 0 0 0 7.7082 4.8909 6.4070 C 0 0 0 0 0 0 6.5182 4.5216 5.5148 C 0 0 0 0 0 0 6.1740 3.1673 5.7681 O 0 0 0 0 0 0 5.1206 2.6192 5.0702 C 0 0 0 0 0 0 4.8052 1.2748 5.3467 C 0 0 0 0 0 0 3.7443 0.6293 4.6822 C 0 0 0 0 0 0 2.9756 1.3219 3.7234 C 0 0 0 0 0 0 3.2878 2.6713 3.4421 C 0 0 0 0 0 0 4.3493 3.3158 4.1075 C 0 0 0 0 0 0 1.8727 0.6246 3.0432 C 0 0 0 0 0 0 1.1372 1.2033 2.1621 N 0 0 0 0 0 0 0.1502 0.4675 1.5985 N 0 0 0 0 0 0 -0.6926 0.9252 0.6582 C 0 0 0 0 0 0 -0.6500 2.0718 0.2168 O 0 0 0 0 0 0 -1.7572 -0.0358 0.1282 C 0 0 0 0 0 0 -1.5543 -1.7698 0.6505 S 0 0 0 0 0 0 -2.9944 -2.5626 -0.1584 C 0 0 0 0 0 0 -3.8453 -1.9124 -0.8954 N 0 0 0 0 0 0 -4.9047 -2.5999 -1.4927 C 0 0 0 0 0 0 -5.8246 -1.8897 -2.2906 C 0 0 0 0 0 0 -6.8982 -2.5624 -2.9060 C 0 0 0 0 0 0 -7.0574 -3.9500 -2.7270 C 0 0 0 0 0 0 -6.1414 -4.6647 -1.9310 C 0 0 0 0 0 0 -5.0653 -3.9898 -1.3139 C 0 0 0 0 0 0 -4.0717 -4.7171 -0.4559 C 0 0 0 0 0 0 -4.1866 -5.9354 -0.2882 O 0 0 0 0 0 0 -3.0805 -3.9626 0.0966 N 0 0 0 0 0 0 -2.1484 -4.6241 0.9531 C 0 0 0 0 0 0 -1.0225 -5.2792 0.4077 C 0 0 0 0 0 0 -0.0919 -5.9122 1.2541 C 0 0 0 0 0 0 -0.2747 -5.9001 2.6595 C 0 0 0 0 0 0 -1.4042 -5.2489 3.1933 C 0 0 0 0 0 0 -2.3393 -4.6168 2.3524 C 0 0 0 0 0 0 0.5876 -6.4872 3.5589 O 0 0 0 0 0 0 1.6880 -7.2250 3.0476 C 0 0 0 0 0 0 9.0125 6.5714 6.8620 H 0 0 0 0 0 0 8.4773 6.5236 5.1849 H 0 0 0 0 0 0 7.3659 7.0430 6.4521 H 0 0 0 0 0 0 7.4391 4.7309 7.4517 H 0 0 0 0 0 0 8.5393 4.2166 6.1972 H 0 0 0 0 0 0 6.7875 4.6533 4.4655 H 0 0 0 0 0 0 5.6724 5.1745 5.7371 H 0 0 0 0 0 0 5.3871 0.7345 6.0792 H 0 0 0 0 0 0 3.5277 -0.4027 4.9170 H 0 0 0 0 0 0 2.7133 3.2235 2.7113 H 0 0 0 0 0 0 4.5495 4.3466 3.8590 H 0 0 0 0 0 0 1.6912 -0.4178 3.3110 H 0 0 0 0 0 0 0.0658 -0.4881 1.9130 H 0 0 0 0 0 0 -2.7332 0.3249 0.4539 H 0 0 0 0 0 0 -1.7484 0.0104 -0.9612 H 0 0 0 0 0 0 -5.7094 -0.8247 -2.4342 H 0 0 0 0 0 0 -7.5997 -2.0124 -3.5164 H 0 0 0 0 0 0 -7.8811 -4.4663 -3.1991 H 0 0 0 0 0 0 -6.2649 -5.7301 -1.7933 H 0 0 0 0 0 0 -0.8688 -5.3015 -0.6617 H 0 0 0 0 0 0 0.7547 -6.4022 0.7988 H 0 0 0 0 0 0 -1.5551 -5.2410 4.2629 H 0 0 0 0 0 0 -3.2001 -4.1291 2.7867 H 0 0 0 0 0 0 2.2482 -7.6565 3.8770 H 0 0 0 0 0 0 1.3563 -8.0467 2.4113 H 0 0 0 0 0 0 2.3704 -6.5852 2.4867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 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 18 28 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02234492 > 40.6764 > 6.90578e-05 > 1 $$$$ ZINC02235435 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.4737 2.3579 2.3268 C 0 0 0 0 0 0 4.4455 1.7334 1.3632 C 0 0 0 0 0 0 3.3902 2.6775 0.9306 N 0 0 0 0 0 0 2.3686 2.9469 1.7754 C 0 0 0 0 0 0 2.3740 2.6367 2.9697 O 0 0 0 0 0 0 1.2359 3.5739 1.1158 C 0 0 0 0 0 0 0.1288 3.9582 1.7880 C 0 0 0 0 0 0 -1.0873 4.6094 1.2627 C 0 0 0 0 0 0 -1.0340 5.5465 0.2063 C 0 0 0 0 0 0 -2.2098 6.1383 -0.2890 C 0 0 0 0 0 0 -3.4538 5.7955 0.2677 C 0 0 0 0 0 0 -3.5204 4.8633 1.3196 C 0 0 0 0 0 0 -2.3400 4.2616 1.8248 C 0 0 0 0 0 0 -2.3342 3.3348 2.8467 O 0 0 0 0 0 0 -3.5678 2.9322 3.4240 C 0 0 0 0 0 0 -3.3867 1.8896 4.5249 C 0 0 0 0 0 0 -2.0907 1.4227 4.8474 C 0 0 0 0 0 0 -1.9048 0.4613 5.8586 C 0 0 0 0 0 0 -3.0131 -0.0462 6.5601 C 0 0 0 0 0 0 -4.3080 0.4096 6.2482 C 0 0 0 0 0 0 -4.5021 1.3736 5.2354 C 0 0 0 0 0 0 -5.8597 1.8162 4.9454 C 0 0 0 0 0 0 -6.9370 2.1689 4.7137 N 0 0 0 0 0 0 1.5211 3.6105 -0.6138 S 0 0 0 0 0 0 3.2306 3.0933 -0.4084 C 0 0 0 0 0 0 4.0995 3.1464 -1.3743 N 0 0 0 0 0 0 5.4752 3.0038 -1.2020 C 0 0 0 0 0 0 6.2345 4.0194 -0.5813 C 0 0 0 0 0 0 7.6287 3.8746 -0.4375 C 0 0 0 0 0 0 8.2870 2.7266 -0.9290 C 0 0 0 0 0 0 7.5288 1.7344 -1.5876 C 0 0 0 0 0 0 6.1349 1.8770 -1.7364 C 0 0 0 0 0 0 9.7743 2.5666 -0.7597 C 0 0 0 0 0 0 10.3221 1.5345 -1.2083 O 0 0 0 0 0 0 5.0169 2.6483 3.2728 H 0 0 0 0 0 0 6.2666 1.6445 2.5537 H 0 0 0 0 0 0 5.9500 3.2421 1.9095 H 0 0 0 0 0 0 3.9731 0.8923 1.8741 H 0 0 0 0 0 0 4.9509 1.2560 0.5289 H 0 0 0 0 0 0 0.1285 3.8209 2.8614 H 0 0 0 0 0 0 -0.0868 5.8381 -0.2208 H 0 0 0 0 0 0 -2.1546 6.8576 -1.0935 H 0 0 0 0 0 0 -4.3584 6.2489 -0.1107 H 0 0 0 0 0 0 -4.4935 4.6260 1.7205 H 0 0 0 0 0 0 -4.0688 3.8028 3.8507 H 0 0 0 0 0 0 -4.2107 2.5085 2.6504 H 0 0 0 0 0 0 -1.2236 1.7978 4.3213 H 0 0 0 0 0 0 -0.9078 0.1151 6.0933 H 0 0 0 0 0 0 -2.8688 -0.7844 7.3361 H 0 0 0 0 0 0 -5.1555 0.0150 6.7910 H 0 0 0 0 0 0 5.7573 4.9098 -0.2019 H 0 0 0 0 0 0 8.2121 4.6410 0.0524 H 0 0 0 0 0 0 8.0358 0.8636 -1.9783 H 0 0 0 0 0 0 5.5772 1.1092 -2.2505 H 0 0 0 0 0 0 10.4117 3.4691 -0.1714 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 25 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 24 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 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 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC02235435 > 42.5628 > 5.47989e-05 > 1 $$$$ ZINC02239064 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.5896 -8.1579 -1.1208 C 0 0 0 0 0 0 -2.0801 -7.1903 -2.0267 O 0 0 0 0 0 0 -1.6680 -5.9784 -1.5181 C 0 0 0 0 0 0 -1.1057 -5.0637 -2.4303 C 0 0 0 0 0 0 -0.6599 -3.7985 -2.0040 C 0 0 0 0 0 0 -0.7786 -3.4290 -0.6463 C 0 0 0 0 0 0 -1.3349 -4.3409 0.2773 C 0 0 0 0 0 0 -1.7772 -5.6061 -0.1549 C 0 0 0 0 0 0 -0.3524 -2.1368 -0.2127 N 0 0 0 0 0 0 0.9169 -2.0223 0.2693 C 0 0 0 0 0 0 1.7033 -2.9691 0.3746 O 0 0 0 0 0 0 1.3509 -0.6481 0.6880 C 0 0 0 0 0 0 2.6462 -0.4057 1.1959 C 0 0 0 0 0 0 3.0207 0.8973 1.5773 C 0 0 0 0 0 0 2.1018 1.9569 1.4513 C 0 0 0 0 0 0 0.8100 1.7147 0.9448 C 0 0 0 0 0 0 0.4296 0.4125 0.5614 C 0 0 0 0 0 0 -0.8578 0.1956 0.0642 N 0 0 0 0 0 0 -1.2136 -1.0033 -0.2909 C 0 0 0 0 0 0 -2.8790 -1.4071 -0.9382 S 0 0 0 0 0 0 -3.6882 0.2249 -0.8959 C 0 0 0 0 0 0 -5.1343 0.2372 -1.3920 C 0 0 0 0 0 0 -5.8283 1.2311 -1.1874 O 0 0 0 0 0 0 -5.5760 -0.8464 -2.0507 N 0 0 0 0 0 0 -6.8333 -0.9905 -2.5299 N 0 0 0 0 0 0 -7.0843 -2.0602 -3.1974 C 0 0 0 0 0 0 -8.4158 -2.3904 -3.7630 C 0 0 0 0 0 0 -9.3033 -1.4285 -4.3469 C 0 0 0 0 0 0 -8.9788 -0.0525 -4.4967 C 0 0 0 0 0 0 -9.8856 0.8575 -5.0722 C 0 0 0 0 0 0 -11.1395 0.4149 -5.5227 C 0 0 0 0 0 0 -11.4789 -0.9430 -5.4035 C 0 0 0 0 0 0 -10.5711 -1.8573 -4.8287 C 0 0 0 0 0 0 -10.9434 -3.2093 -4.7494 C 0 0 0 0 0 0 -10.0634 -4.1543 -4.2046 C 0 0 0 0 0 0 -8.7964 -3.7619 -3.7104 C 0 0 0 0 0 0 -7.9070 -4.6703 -3.1617 O 0 0 0 0 0 0 -8.2822 -6.0379 -3.0741 C 0 0 0 0 0 0 -1.8501 -8.4245 -0.3644 H 0 0 0 0 0 0 -3.4982 -7.8055 -0.6311 H 0 0 0 0 0 0 -2.8418 -9.0657 -1.6687 H 0 0 0 0 0 0 -1.0127 -5.3415 -3.4700 H 0 0 0 0 0 0 -0.2284 -3.1170 -2.7229 H 0 0 0 0 0 0 -1.4240 -4.0751 1.3209 H 0 0 0 0 0 0 -2.1965 -6.2741 0.5813 H 0 0 0 0 0 0 3.3525 -1.2188 1.2925 H 0 0 0 0 0 0 4.0118 1.0829 1.9659 H 0 0 0 0 0 0 2.3871 2.9570 1.7436 H 0 0 0 0 0 0 0.1107 2.5335 0.8523 H 0 0 0 0 0 0 -3.6739 0.6014 0.1274 H 0 0 0 0 0 0 -3.1142 0.9265 -1.5014 H 0 0 0 0 0 0 -4.9528 -1.6283 -2.1908 H 0 0 0 0 0 0 -6.2939 -2.7989 -3.3417 H 0 0 0 0 0 0 -8.0292 0.3492 -4.1821 H 0 0 0 0 0 0 -9.6137 1.8991 -5.1658 H 0 0 0 0 0 0 -11.8361 1.1136 -5.9631 H 0 0 0 0 0 0 -12.4416 -1.2791 -5.7606 H 0 0 0 0 0 0 -11.9066 -3.5322 -5.1172 H 0 0 0 0 0 0 -10.3937 -5.1807 -4.1760 H 0 0 0 0 0 0 -8.4604 -6.4676 -4.0608 H 0 0 0 0 0 0 -7.4722 -6.6026 -2.6125 H 0 0 0 0 0 0 -9.1694 -6.1701 -2.4533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 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 19 20 1 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02239064 > 59.0109 > 0.000135736 > 1 $$$$ ZINC02239436 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7368 11.0810 3.8421 C 0 0 0 0 0 0 -3.6262 10.3471 3.1566 C 0 0 0 0 0 0 -4.5285 10.8962 2.0705 C 0 0 0 0 0 0 -4.2708 10.2736 0.7807 N 0 0 0 0 0 0 -4.9472 9.2932 0.1435 C 0 0 0 0 0 0 -4.3954 8.9267 -1.0211 N 0 0 0 0 0 0 -3.3144 9.7595 -1.1916 N 0 0 0 0 0 0 -3.3073 10.5511 -0.1164 C 0 0 0 0 0 0 -2.1316 11.8395 0.0952 S 0 0 0 0 0 0 -2.9437 13.0518 -0.9903 C 0 0 0 0 0 0 -3.7838 14.0610 -0.2123 C 0 0 0 0 0 0 -3.2445 15.0894 0.1984 O 0 0 0 0 0 0 -5.0761 13.7466 -0.0332 N 0 0 0 0 0 0 -6.1053 14.3679 0.7296 C 0 0 0 0 0 0 -5.9890 15.6923 1.2226 C 0 0 0 0 0 0 -7.0197 16.2691 1.9867 C 0 0 0 0 0 0 -8.1825 15.5326 2.2675 C 0 0 0 0 0 0 -8.3143 14.2218 1.7740 C 0 0 0 0 0 0 -7.2964 13.6230 0.9969 C 0 0 0 0 0 0 -7.5162 12.2091 0.4955 C 0 0 0 0 0 0 -6.7201 11.7208 -0.3415 O 0 0 0 0 0 0 -6.1834 8.6471 0.6992 C 0 0 0 0 0 0 -5.7860 7.5195 2.0809 S 0 0 0 0 0 0 -4.4397 6.6719 1.3421 C 0 0 0 0 0 0 -3.1866 6.7889 1.7944 N 0 0 0 0 0 0 -2.3311 6.0597 0.9783 C 0 0 0 0 0 0 -0.9284 5.9629 1.1061 C 0 0 0 0 0 0 -0.1640 5.1772 0.2211 C 0 0 0 0 0 0 -0.7974 4.4602 -0.8121 C 0 0 0 0 0 0 -2.1956 4.5328 -0.9622 C 0 0 0 0 0 0 -2.9493 5.3223 -0.0741 C 0 0 0 0 0 0 -4.6888 5.5875 -0.0330 S 0 0 0 0 0 0 -2.1185 10.6348 4.6061 H 0 0 0 0 0 0 -2.6153 12.1366 3.6447 H 0 0 0 0 0 0 -3.7256 9.2916 3.3700 H 0 0 0 0 0 0 -4.3977 11.9735 1.9760 H 0 0 0 0 0 0 -5.5699 10.7417 2.3520 H 0 0 0 0 0 0 -2.1705 13.5954 -1.5320 H 0 0 0 0 0 0 -3.5539 12.5485 -1.7421 H 0 0 0 0 0 0 -5.4061 12.8429 -0.3982 H 0 0 0 0 0 0 -5.1140 16.2904 1.0249 H 0 0 0 0 0 0 -6.9136 17.2771 2.3576 H 0 0 0 0 0 0 -8.9760 15.9676 2.8563 H 0 0 0 0 0 0 -9.2109 13.6563 1.9860 H 0 0 0 0 0 0 -6.6781 8.0899 -0.0957 H 0 0 0 0 0 0 -6.8901 9.4068 1.0288 H 0 0 0 0 0 0 -0.4484 6.5205 1.8948 H 0 0 0 0 0 0 0.9099 5.1301 0.3336 H 0 0 0 0 0 0 -0.2090 3.8636 -1.4958 H 0 0 0 0 0 0 -2.6960 3.9995 -1.7567 H 0 0 0 0 0 0 -8.4662 11.5374 0.9520 O 0 5 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 36 1 0 0 0 3 37 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 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 2 0 0 0 11 13 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 2 0 0 0 20 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 32 1 0 0 0 24 25 2 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 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 M CHG 1 51 -1 M END > ZINC02239436 > -27.5365 > 0.000133375 > 1 $$$$ ZINC02239598 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.1906 1.9592 -4.2863 C 0 0 0 0 0 0 -1.9290 1.3195 -4.1609 O 0 0 0 0 0 0 -1.7094 0.5277 -3.0554 C 0 0 0 0 0 0 -0.4761 -0.1506 -2.9939 C 0 0 0 0 0 0 -0.1597 -0.9784 -1.9004 C 0 0 0 0 0 0 -1.0820 -1.1332 -0.8422 C 0 0 0 0 0 0 -2.3239 -0.4633 -0.8977 C 0 0 0 0 0 0 -2.6356 0.3617 -1.9956 C 0 0 0 0 0 0 -0.7545 -1.9490 0.2834 N 0 0 0 0 0 0 -1.1762 -3.2446 0.2653 C 0 0 0 0 0 0 -1.8474 -3.7392 -0.6461 O 0 0 0 0 0 0 -0.7827 -4.0914 1.4402 C 0 0 0 0 0 0 -1.1542 -5.4511 1.5275 C 0 0 0 0 0 0 -0.7650 -6.2173 2.6433 C 0 0 0 0 0 0 -0.0053 -5.6253 3.6706 C 0 0 0 0 0 0 0.3648 -4.2692 3.5833 C 0 0 0 0 0 0 -0.0219 -3.4974 2.4687 C 0 0 0 0 0 0 0.3537 -2.1532 2.4054 N 0 0 0 0 0 0 -0.0000 -1.4374 1.3796 C 0 0 0 0 0 0 0.4149 0.3380 1.2015 S 0 0 0 0 0 0 1.3546 0.6459 2.7322 C 0 0 0 0 0 0 1.8649 2.0781 2.8951 C 0 0 0 0 0 0 2.3465 2.4226 3.9723 O 0 0 0 0 0 0 1.7675 2.8990 1.8364 N 0 0 0 0 0 0 2.1743 4.1902 1.8296 N 0 0 0 0 0 0 2.0003 4.8535 0.7425 C 0 0 0 0 0 0 2.3967 6.2637 0.6115 C 0 0 0 0 0 0 2.9955 6.9711 1.6800 C 0 0 0 0 0 0 3.3638 8.3215 1.5221 C 0 0 0 0 0 0 3.1333 8.9763 0.2974 C 0 0 0 0 0 0 2.5311 8.2851 -0.7712 C 0 0 0 0 0 0 2.1721 6.9288 -0.6131 C 0 0 0 0 0 0 2.3200 8.9405 -1.9574 O 0 0 0 0 0 0 1.0483 8.9366 -2.4707 C 0 0 0 0 0 0 -0.0365 9.4582 -1.7331 C 0 0 0 0 0 0 -1.3349 9.4458 -2.2794 C 0 0 0 0 0 0 -1.5525 8.9171 -3.5668 C 0 0 0 0 0 0 -0.4705 8.4035 -4.3084 C 0 0 0 0 0 0 0.8276 8.4160 -3.7613 C 0 0 0 0 0 0 -3.2192 2.5177 -5.2218 H 0 0 0 0 0 0 -4.0051 1.2339 -4.3106 H 0 0 0 0 0 0 -3.3605 2.6677 -3.4745 H 0 0 0 0 0 0 0.2328 -0.0357 -3.8008 H 0 0 0 0 0 0 0.7913 -1.4910 -1.8794 H 0 0 0 0 0 0 -3.0434 -0.5801 -0.0999 H 0 0 0 0 0 0 -3.5945 0.8562 -2.0008 H 0 0 0 0 0 0 -1.7369 -5.9066 0.7386 H 0 0 0 0 0 0 -1.0491 -7.2578 2.7101 H 0 0 0 0 0 0 0.2940 -6.2114 4.5274 H 0 0 0 0 0 0 0.9471 -3.8227 4.3768 H 0 0 0 0 0 0 2.2112 -0.0274 2.7690 H 0 0 0 0 0 0 0.7249 0.4071 3.5898 H 0 0 0 0 0 0 1.3543 2.5536 0.9825 H 0 0 0 0 0 0 1.5435 4.3741 -0.1253 H 0 0 0 0 0 0 3.1778 6.4810 2.6269 H 0 0 0 0 0 0 3.8240 8.8541 2.3418 H 0 0 0 0 0 0 3.4167 10.0117 0.1750 H 0 0 0 0 0 0 1.7179 6.4051 -1.4417 H 0 0 0 0 0 0 0.1288 9.8668 -0.7467 H 0 0 0 0 0 0 -2.1627 9.8445 -1.7111 H 0 0 0 0 0 0 -2.5481 8.9098 -3.9871 H 0 0 0 0 0 0 -0.6349 8.0027 -5.2982 H 0 0 0 0 0 0 1.6584 8.0257 -4.3308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC02239598 > 45.5947 > 0.000116589 > 1 $$$$ ZINC02240343 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.8749 2.5887 -2.3270 C 0 0 0 0 0 0 2.3841 3.8061 -3.0955 C 0 0 0 0 0 0 2.7280 4.0327 -4.3855 C 0 0 0 0 0 0 2.3864 5.1913 -5.2310 C 0 0 0 0 0 0 1.7105 4.9871 -6.4515 C 0 0 0 0 0 0 1.3517 6.0841 -7.2598 C 0 0 0 0 0 0 1.6755 7.3938 -6.8561 C 0 0 0 0 0 0 2.3715 7.6037 -5.6511 C 0 0 0 0 0 0 2.7329 6.5063 -4.8465 C 0 0 0 0 0 0 1.5090 4.7288 -2.3889 C 0 0 0 0 0 0 1.1378 4.6219 -1.1637 N 0 0 0 0 0 0 0.3305 5.6114 -0.7145 N 0 0 0 0 0 0 -0.0999 5.7555 0.5475 C 0 0 0 0 0 0 0.1483 4.9550 1.4453 O 0 0 0 0 0 0 -0.9555 6.9887 0.8415 C 0 0 0 0 0 0 -0.7277 8.3340 -0.3678 S 0 0 0 0 0 0 -2.0883 9.4787 0.0635 C 0 0 0 0 0 0 -2.8627 9.3129 1.0939 N 0 0 0 0 0 0 -3.8470 10.2647 1.3721 C 0 0 0 0 0 0 -4.6833 10.0837 2.4926 C 0 0 0 0 0 0 -5.6761 11.0347 2.7987 C 0 0 0 0 0 0 -5.8377 12.1731 1.9858 C 0 0 0 0 0 0 -5.0054 12.3592 0.8650 C 0 0 0 0 0 0 -4.0102 11.4054 0.5580 C 0 0 0 0 0 0 -3.1118 11.5652 -0.6336 C 0 0 0 0 0 0 -3.2301 12.5583 -1.3585 O 0 0 0 0 0 0 -2.2001 10.5742 -0.8430 N 0 0 0 0 0 0 -1.4042 10.6462 -2.0295 C 0 0 0 0 0 0 -0.2701 11.4867 -2.0777 C 0 0 0 0 0 0 0.5311 11.5326 -3.2352 C 0 0 0 0 0 0 0.2106 10.7377 -4.3638 C 0 0 0 0 0 0 -0.9255 9.9067 -4.3094 C 0 0 0 0 0 0 -1.7338 9.8615 -3.1577 C 0 0 0 0 0 0 0.9417 10.7162 -5.5312 O 0 0 0 0 0 0 2.0440 11.6039 -5.6471 C 0 0 0 0 0 0 3.4431 2.8940 -1.4470 H 0 0 0 0 0 0 2.0330 1.9806 -1.9930 H 0 0 0 0 0 0 3.5203 1.9599 -2.9407 H 0 0 0 0 0 0 3.3578 3.3009 -4.8715 H 0 0 0 0 0 0 1.4510 3.9859 -6.7647 H 0 0 0 0 0 0 0.8245 5.9207 -8.1887 H 0 0 0 0 0 0 1.3958 8.2382 -7.4703 H 0 0 0 0 0 0 2.6270 8.6078 -5.3450 H 0 0 0 0 0 0 3.2760 6.6776 -3.9282 H 0 0 0 0 0 0 1.1592 5.5665 -2.9924 H 0 0 0 0 0 0 0.0916 6.3257 -1.3871 H 0 0 0 0 0 0 -2.0003 6.6774 0.8484 H 0 0 0 0 0 0 -0.7241 7.3595 1.8404 H 0 0 0 0 0 0 -4.5646 9.2143 3.1236 H 0 0 0 0 0 0 -6.3134 10.8905 3.6590 H 0 0 0 0 0 0 -6.5994 12.9029 2.2206 H 0 0 0 0 0 0 -5.1317 13.2327 0.2401 H 0 0 0 0 0 0 -0.0103 12.1012 -1.2275 H 0 0 0 0 0 0 1.3879 12.1885 -3.2311 H 0 0 0 0 0 0 -1.1799 9.3012 -5.1672 H 0 0 0 0 0 0 -2.6029 9.2198 -3.1451 H 0 0 0 0 0 0 2.8139 11.3813 -4.9073 H 0 0 0 0 0 0 2.4936 11.4911 -6.6336 H 0 0 0 0 0 0 1.7316 12.6440 -5.5437 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 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 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 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02240343 > 43.7551 > 0.0001011 > 1 $$$$ ZINC02243982 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -11.5083 -0.0731 -5.0362 C 0 0 0 0 0 0 -10.8807 0.1705 -3.6473 C 0 0 0 0 0 0 -9.8332 -0.9238 -3.3789 C 0 0 0 0 0 0 -11.9402 0.1291 -2.5255 C 0 0 0 0 0 0 -10.1239 1.3875 -3.6150 O 0 0 0 0 0 0 -10.6482 2.6203 -3.8020 C 0 0 0 0 0 0 -11.8293 2.8756 -4.0295 O 0 0 0 0 0 0 -9.6281 3.5363 -3.6939 N 0 0 0 0 0 0 -9.8232 4.9690 -3.8346 C 0 0 0 0 0 0 -8.5457 5.7335 -3.5447 C 0 0 0 0 0 0 -8.0941 6.7293 -4.4316 C 0 0 0 0 0 0 -6.9034 7.4313 -4.1604 C 0 0 0 0 0 0 -6.1295 7.1675 -3.0074 C 0 0 0 0 0 0 -6.6112 6.1733 -2.1201 C 0 0 0 0 0 0 -7.7998 5.4644 -2.3798 C 0 0 0 0 0 0 -4.8536 7.9235 -2.7723 C 0 0 1 0 0 0 -4.4496 8.3449 -3.6940 H 0 0 0 0 0 0 -5.1612 9.0609 -1.7825 C 0 0 0 0 0 0 -4.9564 8.8172 -0.5654 O 0 0 0 0 0 0 -3.8771 7.0859 -2.1050 N 0 0 0 0 0 0 -2.6844 6.6499 -2.6122 C 0 0 0 0 0 0 -2.3288 6.6559 -3.7914 O 0 0 0 0 0 0 -1.9411 6.2041 -1.6004 O 0 0 0 0 0 0 -0.6410 5.7105 -1.8649 C 0 0 0 0 0 0 0.0699 5.3574 -0.5497 C 0 0 1 0 0 0 -0.5423 4.1680 0.1835 C 0 0 0 0 0 0 -1.8511 4.0576 0.6899 C 0 0 0 0 0 0 -2.2207 2.8612 1.3419 C 0 0 0 0 0 0 -1.2916 1.8036 1.4851 C 0 0 0 0 0 0 0.0217 1.9290 0.9803 C 0 0 0 0 0 0 0.3788 3.1246 0.3316 C 0 0 0 0 0 0 1.6398 3.5387 -0.2673 C 0 0 0 0 0 0 1.4810 4.8322 -0.7764 C 0 0 0 0 0 0 2.5455 5.5022 -1.4074 C 0 0 0 0 0 0 3.7843 4.8339 -1.5218 C 0 0 0 0 0 0 3.9447 3.5241 -1.0103 C 0 0 0 0 0 0 2.8690 2.8644 -0.3754 C 0 0 0 0 0 0 -10.7573 -0.0169 -5.8247 H 0 0 0 0 0 0 -11.9730 -1.0576 -5.0915 H 0 0 0 0 0 0 -12.2831 0.6577 -5.2691 H 0 0 0 0 0 0 -9.3482 -0.7790 -2.4126 H 0 0 0 0 0 0 -10.2832 -1.9168 -3.3762 H 0 0 0 0 0 0 -9.0510 -0.9181 -4.1390 H 0 0 0 0 0 0 -12.7285 0.8662 -2.6795 H 0 0 0 0 0 0 -12.4231 -0.8469 -2.4751 H 0 0 0 0 0 0 -11.4924 0.3272 -1.5513 H 0 0 0 0 0 0 -8.7032 3.1789 -3.5147 H 0 0 0 0 0 0 -10.5981 5.3067 -3.1442 H 0 0 0 0 0 0 -10.1762 5.1878 -4.8435 H 0 0 0 0 0 0 -8.6545 6.9651 -5.3234 H 0 0 0 0 0 0 -6.5724 8.1997 -4.8439 H 0 0 0 0 0 0 -6.0618 5.9665 -1.2133 H 0 0 0 0 0 0 -8.1388 4.7231 -1.6722 H 0 0 0 0 0 0 -3.9346 7.2273 -1.1011 H 0 0 0 0 0 0 -0.0722 6.4742 -2.3972 H 0 0 0 0 0 0 -0.6999 4.8358 -2.5141 H 0 0 0 0 0 0 0.1049 6.2204 0.1160 H 0 0 0 0 0 0 -2.5596 4.8674 0.5797 H 0 0 0 0 0 0 -3.2227 2.7570 1.7328 H 0 0 0 0 0 0 -1.5894 0.8947 1.9865 H 0 0 0 0 0 0 0.7360 1.1273 1.0910 H 0 0 0 0 0 0 2.4182 6.5024 -1.7962 H 0 0 0 0 0 0 4.6153 5.3277 -2.0043 H 0 0 0 0 0 0 4.8977 3.0248 -1.1048 H 0 0 0 0 0 0 2.9858 1.8663 0.0194 H 0 0 0 0 0 0 -5.5100 10.1640 -2.2534 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 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 18 66 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 24 56 1 0 0 0 25 33 1 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02243982 > 16_S_20_18_13_17 > 25_ANR_24_26_33_57 > -30.9626 > 8.38804e-05 > 1 > 16_S_20_18_13_17 > 25_ANR_24_26_33_57 $$$$ ZINC02243987 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.7840 -1.5556 -5.3521 C 0 0 0 0 0 0 -3.6869 -0.5038 -5.0856 C 0 0 0 0 0 0 -2.9469 -0.2129 -6.4021 C 0 0 0 0 0 0 -2.6631 -0.9919 -4.0387 C 0 0 0 0 0 0 -4.2449 0.7625 -4.7235 O 0 0 0 0 0 0 -4.9800 0.9971 -3.6011 C 0 0 0 0 0 0 -5.2922 0.1288 -2.7825 O 0 0 0 0 0 0 -5.3530 2.4322 -3.4516 C 0 0 0 0 0 0 -6.0732 2.8473 -2.3083 C 0 0 0 0 0 0 -6.3663 4.2091 -2.1003 C 0 0 0 0 0 0 -5.9594 5.1762 -3.0415 C 0 0 0 0 0 0 -5.2877 4.7628 -4.2093 C 0 0 0 0 0 0 -4.9763 3.4045 -4.4089 C 0 0 0 0 0 0 -6.2260 6.6543 -2.7783 C 0 0 0 0 0 0 -5.0446 7.6226 -3.0076 C 0 0 1 0 0 0 -4.7981 7.6812 -4.0683 H 0 0 0 0 0 0 -5.3884 9.0346 -2.5264 C 0 0 0 0 0 0 -5.0134 9.3439 -1.3689 O 0 0 0 0 0 0 -3.8792 7.2165 -2.2396 N 0 0 0 0 0 0 -2.7109 6.6972 -2.7342 C 0 0 0 0 0 0 -2.4914 6.3417 -3.8929 O 0 0 0 0 0 0 -1.8262 6.6302 -1.7347 O 0 0 0 0 0 0 -0.5323 6.0940 -1.9648 C 0 0 0 0 0 0 -0.1583 5.1018 -0.8522 C 0 0 1 0 0 0 -0.9355 3.7894 -0.8975 C 0 0 0 0 0 0 -2.3266 3.6129 -0.7742 C 0 0 0 0 0 0 -2.8437 2.3008 -0.8310 C 0 0 0 0 0 0 -1.9844 1.1931 -1.0148 C 0 0 0 0 0 0 -0.5900 1.3813 -1.1347 C 0 0 0 0 0 0 -0.0832 2.6918 -1.0682 C 0 0 0 0 0 0 1.2860 3.1816 -1.1365 C 0 0 0 0 0 0 1.2623 4.5742 -1.0041 C 0 0 0 0 0 0 2.4512 5.3270 -1.0180 C 0 0 0 0 0 0 3.6764 4.6426 -1.1763 C 0 0 0 0 0 0 3.7007 3.2343 -1.3144 C 0 0 0 0 0 0 2.5002 2.4902 -1.2941 C 0 0 0 0 0 0 -5.5162 -1.1878 -6.0716 H 0 0 0 0 0 0 -4.3581 -2.4747 -5.7547 H 0 0 0 0 0 0 -5.3233 -1.8261 -4.4444 H 0 0 0 0 0 0 -2.1748 0.5451 -6.2616 H 0 0 0 0 0 0 -2.4636 -1.1068 -6.7969 H 0 0 0 0 0 0 -3.6301 0.1588 -7.1667 H 0 0 0 0 0 0 -3.1361 -1.2490 -3.0911 H 0 0 0 0 0 0 -2.1389 -1.8825 -4.3851 H 0 0 0 0 0 0 -1.9140 -0.2258 -3.8341 H 0 0 0 0 0 0 -6.3764 2.1241 -1.5652 H 0 0 0 0 0 0 -6.8866 4.5146 -1.2043 H 0 0 0 0 0 0 -4.9647 5.4971 -4.9336 H 0 0 0 0 0 0 -4.4213 3.1318 -5.2940 H 0 0 0 0 0 0 -6.5787 6.7731 -1.7526 H 0 0 0 0 0 0 -7.0580 6.9664 -3.4106 H 0 0 0 0 0 0 -3.8393 7.6960 -1.3468 H 0 0 0 0 0 0 0.1700 6.9271 -1.9734 H 0 0 0 0 0 0 -0.4444 5.5987 -2.9330 H 0 0 0 0 0 0 -0.2706 5.5609 0.1303 H 0 0 0 0 0 0 -2.9896 4.4575 -0.6452 H 0 0 0 0 0 0 -3.9082 2.1451 -0.7390 H 0 0 0 0 0 0 -2.4026 0.1985 -1.0623 H 0 0 0 0 0 0 0.0718 0.5395 -1.2695 H 0 0 0 0 0 0 2.4278 6.4020 -0.9124 H 0 0 0 0 0 0 4.6018 5.1998 -1.1928 H 0 0 0 0 0 0 4.6446 2.7236 -1.4353 H 0 0 0 0 0 0 2.5118 1.4154 -1.3958 H 0 0 0 0 0 0 -6.0275 9.7671 -3.3081 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 64 1 0 0 0 19 20 1 0 0 0 19 52 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 53 1 0 0 0 23 54 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 24 55 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 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC02243987 > 15_S_19_17_14_16 > 24_ANR_23_25_32_55 > -21.3793 > 7.02039e-05 > 1 > 15_S_19_17_14_16 > 24_ANR_23_25_32_55 $$$$ ZINC02245034 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 8.2039 10.2068 12.1640 C 0 0 0 0 0 0 7.5224 9.7105 10.8877 C 0 0 0 0 0 0 6.4016 8.9208 11.2580 O 0 0 0 0 0 0 5.6312 8.3688 10.2585 C 0 0 0 0 0 0 4.5240 7.5974 10.6608 C 0 0 0 0 0 0 3.6791 6.9939 9.7091 C 0 0 0 0 0 0 3.9266 7.1501 8.3288 C 0 0 0 0 0 0 5.0366 7.9241 7.9219 C 0 0 0 0 0 0 5.8820 8.5283 8.8736 C 0 0 0 0 0 0 3.0280 6.5081 7.3446 C 0 0 0 0 0 0 3.1726 6.5776 6.0854 N 0 0 0 0 0 0 2.2563 5.9658 5.2226 N 0 0 0 0 0 0 2.6536 5.7189 3.9030 C 0 0 0 0 0 0 1.6646 5.1113 3.1638 C 0 0 0 0 0 0 0.5793 5.0038 4.0835 C 0 0 0 0 0 0 0.9320 5.5297 5.3533 C 0 0 0 0 0 0 0.1059 5.5750 6.4400 N 0 0 0 0 0 0 -1.1250 5.0552 6.2145 C 0 0 0 0 0 0 -2.0689 5.0506 7.2629 C 0 0 0 0 0 0 -3.3594 4.5201 7.0820 C 0 0 0 0 0 0 -3.7233 3.9824 5.8361 C 0 0 0 0 0 0 -2.7942 3.9790 4.7799 C 0 0 0 0 0 0 -1.4968 4.5069 4.9435 C 0 0 0 0 0 0 -0.6398 4.4792 3.8919 N 0 0 0 0 0 0 1.6531 4.6562 1.7520 C 0 0 0 0 0 0 0.6564 4.7414 1.0384 O 0 0 0 0 0 0 2.8071 4.1320 1.3154 N 0 0 0 0 0 0 3.0541 3.4284 0.0585 C 0 0 0 0 0 0 2.0157 2.3885 -0.3482 C 0 0 0 0 0 0 1.5824 2.3092 -1.6872 C 0 0 0 0 0 0 0.6371 1.3385 -2.0708 C 0 0 0 0 0 0 0.1087 0.4321 -1.1308 C 0 0 0 0 0 0 0.5504 0.5096 0.2133 C 0 0 0 0 0 0 1.4989 1.4774 0.5974 C 0 0 0 0 0 0 -0.8125 -0.4817 -1.5942 O 0 0 0 0 0 0 -1.4185 -1.3543 -0.6525 C 0 0 0 0 0 0 3.9316 6.0616 3.4509 N 0 0 0 0 0 0 7.5195 10.8087 12.7622 H 0 0 0 0 0 0 8.5381 9.3702 12.7778 H 0 0 0 0 0 0 9.0738 10.8203 11.9297 H 0 0 0 0 0 0 8.2279 9.1196 10.3014 H 0 0 0 0 0 0 7.2054 10.5636 10.2858 H 0 0 0 0 0 0 4.3225 7.4695 11.7145 H 0 0 0 0 0 0 2.8367 6.4089 10.0497 H 0 0 0 0 0 0 5.2461 8.0604 6.8706 H 0 0 0 0 0 0 6.7164 9.1100 8.5136 H 0 0 0 0 0 0 2.2067 5.9363 7.7821 H 0 0 0 0 0 0 -1.7950 5.4635 8.2223 H 0 0 0 0 0 0 -4.0674 4.5278 7.8981 H 0 0 0 0 0 0 -4.7125 3.5741 5.6867 H 0 0 0 0 0 0 -3.0770 3.5674 3.8218 H 0 0 0 0 0 0 3.5598 4.1595 1.9888 H 0 0 0 0 0 0 4.0238 2.9347 0.1221 H 0 0 0 0 0 0 3.1389 4.1781 -0.7294 H 0 0 0 0 0 0 1.9653 2.9964 -2.4271 H 0 0 0 0 0 0 0.3061 1.2902 -3.0977 H 0 0 0 0 0 0 0.1755 -0.1600 0.9713 H 0 0 0 0 0 0 1.8204 1.5248 1.6272 H 0 0 0 0 0 0 -1.9511 -0.7988 0.1207 H 0 0 0 0 0 0 -2.1447 -1.9864 -1.1634 H 0 0 0 0 0 0 -0.6820 -2.0096 -0.1857 H 0 0 0 0 0 0 4.1104 6.3187 2.4905 H 0 0 0 0 0 0 4.4684 6.5988 4.1218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 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 25 1 0 0 0 15 24 2 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 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 25 26 2 0 0 0 25 27 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02245034 > 57.8617 > 8.73485e-05 > 1 $$$$ ZINC02246019 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.9175 -9.9094 -3.1397 C 0 0 0 0 0 0 -2.6071 -11.3166 -2.6498 C 0 0 0 0 0 0 -3.6751 -12.2412 -2.6161 C 0 0 0 0 0 0 -3.4739 -13.5613 -2.1782 C 0 0 0 0 0 0 -2.1957 -13.9717 -1.7681 C 0 0 0 0 0 0 -1.1251 -13.0596 -1.7973 C 0 0 0 0 0 0 -1.3032 -11.7250 -2.2333 C 0 0 0 0 0 0 -0.0905 -10.8585 -2.2161 C 0 0 0 0 0 0 -0.0224 -9.6383 -2.5585 N 0 0 0 0 0 0 1.1926 -8.9456 -2.5247 N 0 0 0 0 0 0 1.1550 -7.5461 -2.5047 C 0 0 0 0 0 0 2.4131 -6.9894 -2.4667 C 0 0 0 0 0 0 3.2798 -8.1223 -2.4961 C 0 0 0 0 0 0 2.5385 -9.3317 -2.5343 C 0 0 0 0 0 0 3.0827 -10.5837 -2.5749 N 0 0 0 0 0 0 4.4376 -10.5928 -2.5691 C 0 0 0 0 0 0 5.1139 -11.8300 -2.6124 C 0 0 0 0 0 0 6.5192 -11.8952 -2.6054 C 0 0 0 0 0 0 7.2713 -10.7097 -2.5544 C 0 0 0 0 0 0 6.6129 -9.4674 -2.5111 C 0 0 0 0 0 0 5.2050 -9.3834 -2.5178 C 0 0 0 0 0 0 4.6204 -8.1594 -2.4753 N 0 0 0 0 0 0 2.8419 -5.5703 -2.4198 C 0 0 0 0 0 0 3.8518 -5.1584 -2.9884 O 0 0 0 0 0 0 2.0741 -4.7593 -1.6808 N 0 0 0 0 0 0 2.3148 -3.3372 -1.4672 C 0 0 0 0 0 0 3.4117 -3.0959 -0.4170 C 0 0 0 0 0 0 3.6433 -1.6175 -0.1725 C 0 0 0 0 0 0 2.9718 -0.9535 0.8734 C 0 0 0 0 0 0 3.1872 0.4211 1.0891 C 0 0 0 0 0 0 4.0705 1.1523 0.2703 C 0 0 0 0 0 0 4.7426 0.4790 -0.7803 C 0 0 0 0 0 0 4.5285 -0.8960 -0.9980 C 0 0 0 0 0 0 4.2190 2.4922 0.5545 O 0 0 0 0 0 0 5.1115 3.2510 -0.2479 C 0 0 0 0 0 0 -0.0581 -6.8508 -2.5127 N 0 0 0 0 0 0 -2.3190 -9.6679 -4.0186 H 0 0 0 0 0 0 -3.9658 -9.8018 -3.4187 H 0 0 0 0 0 0 -2.7095 -9.1776 -2.3588 H 0 0 0 0 0 0 -4.6652 -11.9420 -2.9292 H 0 0 0 0 0 0 -4.3000 -14.2578 -2.1582 H 0 0 0 0 0 0 -2.0352 -14.9859 -1.4314 H 0 0 0 0 0 0 -0.1508 -13.4017 -1.4772 H 0 0 0 0 0 0 0.8057 -11.3642 -1.8507 H 0 0 0 0 0 0 4.5407 -12.7443 -2.6525 H 0 0 0 0 0 0 7.0171 -12.8536 -2.6400 H 0 0 0 0 0 0 8.3511 -10.7493 -2.5497 H 0 0 0 0 0 0 7.1936 -8.5572 -2.4740 H 0 0 0 0 0 0 1.2615 -5.1859 -1.2569 H 0 0 0 0 0 0 1.3825 -2.8732 -1.1445 H 0 0 0 0 0 0 2.5873 -2.8631 -2.4124 H 0 0 0 0 0 0 4.3510 -3.5485 -0.7398 H 0 0 0 0 0 0 3.1483 -3.5793 0.5246 H 0 0 0 0 0 0 2.2896 -1.4921 1.5149 H 0 0 0 0 0 0 2.6703 0.9245 1.8929 H 0 0 0 0 0 0 5.4284 0.9939 -1.4349 H 0 0 0 0 0 0 5.0469 -1.3962 -1.8041 H 0 0 0 0 0 0 5.1222 4.2827 0.1032 H 0 0 0 0 0 0 6.1311 2.8692 -0.1801 H 0 0 0 0 0 0 4.7973 3.2616 -1.2925 H 0 0 0 0 0 0 -0.1582 -5.9142 -2.8776 H 0 0 0 0 0 0 -0.8742 -7.4353 -2.6476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 14 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 23 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 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 23 24 2 0 0 0 23 25 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 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02246019 > 71.2946 > 9.75567e-05 > 1 $$$$ ZINC02250169 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 0.9498 -6.6792 3.7515 C 0 0 0 0 0 0 1.6696 -8.0353 3.7965 C 0 0 0 0 0 0 0.8351 -9.0982 4.5265 C 0 0 0 0 0 0 2.0677 -8.4989 2.4020 C 0 0 0 0 0 0 3.4289 -8.6623 2.0708 C 0 0 0 0 0 0 3.8012 -9.0806 0.7781 C 0 0 0 0 0 0 2.8220 -9.3333 -0.2061 C 0 0 0 0 0 0 1.4592 -9.1896 0.1370 C 0 0 0 0 0 0 1.0843 -8.7703 1.4274 C 0 0 0 0 0 0 3.2474 -9.7563 -1.5630 C 0 0 0 0 0 0 2.9144 -9.2602 -2.6878 N 0 0 0 0 0 0 2.0803 -8.1475 -2.7479 N 0 0 0 0 0 0 2.5970 -6.8518 -2.6134 C 0 0 0 0 0 0 1.6038 -5.8987 -2.6521 C 0 0 0 0 0 0 0.4171 -6.6593 -2.8831 C 0 0 0 0 0 0 0.7085 -8.0445 -2.9519 C 0 0 0 0 0 0 -0.2034 -9.0396 -3.1443 N 0 0 0 0 0 0 -1.4737 -8.5882 -3.2808 C 0 0 0 0 0 0 -2.5108 -9.5200 -3.4948 C 0 0 0 0 0 0 -3.8474 -9.1057 -3.6392 C 0 0 0 0 0 0 -4.1645 -7.7388 -3.5699 C 0 0 0 0 0 0 -3.1428 -6.7956 -3.3566 C 0 0 0 0 0 0 -1.7974 -7.1925 -3.2099 C 0 0 0 0 0 0 -0.8513 -6.2401 -3.0036 N 0 0 0 0 0 0 1.6732 -4.4256 -2.5037 C 0 0 0 0 0 0 0.9524 -3.6545 -3.1345 O 0 0 0 0 0 0 2.5526 -3.9813 -1.5966 N 0 0 0 0 0 0 2.7640 -2.5827 -1.2438 C 0 0 0 0 0 0 1.6712 -2.0653 -0.2937 C 0 0 0 0 0 0 1.9143 -0.6260 0.1168 C 0 0 0 0 0 0 1.4741 0.4270 -0.7092 C 0 0 0 0 0 0 1.7050 1.7637 -0.3324 C 0 0 0 0 0 0 2.3749 2.0711 0.8683 C 0 0 0 0 0 0 2.8158 1.0078 1.6953 C 0 0 0 0 0 0 2.5864 -0.3306 1.3200 C 0 0 0 0 0 0 2.5568 3.4060 1.1566 O 0 0 0 0 0 0 3.2182 3.7459 2.3661 C 0 0 0 0 0 0 3.9670 -6.6168 -2.4538 N 0 0 0 0 0 0 0.0129 -6.7371 3.1969 H 0 0 0 0 0 0 0.7172 -6.3238 4.7556 H 0 0 0 0 0 0 1.5721 -5.9236 3.2711 H 0 0 0 0 0 0 2.5847 -7.8941 4.3738 H 0 0 0 0 0 0 -0.1095 -9.2908 4.0174 H 0 0 0 0 0 0 1.3762 -10.0429 4.5889 H 0 0 0 0 0 0 0.6029 -8.7846 5.5445 H 0 0 0 0 0 0 4.1963 -8.4633 2.8050 H 0 0 0 0 0 0 4.8494 -9.1905 0.5398 H 0 0 0 0 0 0 0.6896 -9.4062 -0.5893 H 0 0 0 0 0 0 0.0361 -8.6588 1.6640 H 0 0 0 0 0 0 3.9581 -10.5867 -1.5676 H 0 0 0 0 0 0 -2.2714 -10.5716 -3.5500 H 0 0 0 0 0 0 -4.6257 -9.8368 -3.8041 H 0 0 0 0 0 0 -5.1879 -7.4107 -3.6811 H 0 0 0 0 0 0 -3.3893 -5.7451 -3.3054 H 0 0 0 0 0 0 3.1024 -4.6901 -1.1305 H 0 0 0 0 0 0 2.7969 -1.9730 -2.1491 H 0 0 0 0 0 0 3.7420 -2.4905 -0.7709 H 0 0 0 0 0 0 1.6176 -2.6901 0.5986 H 0 0 0 0 0 0 0.6923 -2.1321 -0.7719 H 0 0 0 0 0 0 0.9586 0.2140 -1.6352 H 0 0 0 0 0 0 1.3641 2.5654 -0.9710 H 0 0 0 0 0 0 3.3329 1.1922 2.6239 H 0 0 0 0 0 0 2.9296 -1.1287 1.9620 H 0 0 0 0 0 0 2.6725 3.3775 3.2358 H 0 0 0 0 0 0 4.2371 3.3570 2.3858 H 0 0 0 0 0 0 3.2781 4.8309 2.4503 H 0 0 0 0 0 0 4.3842 -5.7370 -2.7241 H 0 0 0 0 0 0 4.5600 -7.4146 -2.6443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 12 16 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 25 1 0 0 0 15 24 2 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC02250169 > 69.2776 > 9.54432e-05 > 1 $$$$ ZINC02250992 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.6388 -7.8396 1.1443 C 0 0 0 0 0 0 -0.2635 -7.4398 1.6932 C 0 0 0 0 0 0 0.2112 -6.2684 1.0459 O 0 0 0 0 0 0 -0.0596 -5.0438 1.5346 C 0 0 0 0 0 0 -0.7211 -4.8767 2.5617 O 0 0 0 0 0 0 0.5082 -3.9698 0.7175 C 0 0 0 0 0 0 0.4532 -2.6277 1.0413 C 0 0 0 0 0 0 1.0723 -1.8825 0.0358 N 0 0 0 0 0 0 1.5539 -2.7344 -0.9444 C 0 0 0 0 0 0 1.2133 -4.0561 -0.5406 C 0 0 0 0 0 0 1.6099 -5.1060 -1.4083 C 0 0 0 0 0 0 2.3065 -4.8733 -2.6101 C 0 0 0 0 0 0 2.6250 -3.5443 -2.9766 C 0 0 0 0 0 0 2.2462 -2.4780 -2.1426 C 0 0 0 0 0 0 2.6313 -5.9834 -3.3559 O 0 0 0 0 0 0 3.3444 -5.7909 -4.5762 C 0 0 0 0 0 0 3.6218 -7.1353 -5.2582 C 0 0 0 0 0 0 3.1991 -8.1894 -4.7753 O 0 0 0 0 0 0 4.3395 -7.0382 -6.3853 N 0 0 0 0 0 0 4.8175 -7.9940 -7.3196 C 0 0 0 0 0 0 4.5771 -9.3837 -7.1787 C 0 0 0 0 0 0 5.0699 -10.2962 -8.1290 C 0 0 0 0 0 0 5.8083 -9.8325 -9.2307 C 0 0 0 0 0 0 6.0523 -8.4545 -9.3789 C 0 0 0 0 0 0 5.5686 -7.5151 -8.4385 C 0 0 0 0 0 0 5.8732 -6.0426 -8.6670 C 0 0 0 0 0 0 5.4554 -5.1871 -7.8461 O 0 0 0 0 0 0 1.2037 -0.4795 -0.0052 C 0 0 0 0 0 0 0.0731 0.3271 -0.2483 C 0 0 0 0 0 0 0.2060 1.7288 -0.2934 C 0 0 0 0 0 0 1.4682 2.3239 -0.0970 C 0 0 0 0 0 0 2.5982 1.5173 0.1443 C 0 0 0 0 0 0 2.4667 0.1155 0.1904 C 0 0 0 0 0 0 -0.1475 -1.9707 2.2538 C 0 0 0 0 0 0 -2.3813 -7.0654 1.3392 H 0 0 0 0 0 0 -1.5964 -8.0023 0.0669 H 0 0 0 0 0 0 -1.9881 -8.7615 1.6087 H 0 0 0 0 0 0 0.4499 -8.2415 1.5023 H 0 0 0 0 0 0 -0.2995 -7.3094 2.7760 H 0 0 0 0 0 0 1.3781 -6.1285 -1.1554 H 0 0 0 0 0 0 3.1562 -3.3192 -3.8903 H 0 0 0 0 0 0 2.4848 -1.4638 -2.4230 H 0 0 0 0 0 0 2.7651 -5.1702 -5.2615 H 0 0 0 0 0 0 4.2985 -5.2970 -4.3846 H 0 0 0 0 0 0 4.6291 -6.0942 -6.6799 H 0 0 0 0 0 0 4.0147 -9.7743 -6.3458 H 0 0 0 0 0 0 4.8793 -11.3517 -8.0092 H 0 0 0 0 0 0 6.1897 -10.5268 -9.9640 H 0 0 0 0 0 0 6.6207 -8.0998 -10.2271 H 0 0 0 0 0 0 -0.8924 -0.1320 -0.4037 H 0 0 0 0 0 0 -0.6600 2.3459 -0.4831 H 0 0 0 0 0 0 1.5707 3.3989 -0.1356 H 0 0 0 0 0 0 3.5672 1.9718 0.2906 H 0 0 0 0 0 0 3.3331 -0.5043 0.3720 H 0 0 0 0 0 0 -1.2358 -2.0219 2.2184 H 0 0 0 0 0 0 0.1806 -2.4680 3.1666 H 0 0 0 0 0 0 0.1348 -0.9231 2.3500 H 0 0 0 0 0 0 6.5376 -5.7130 -9.6741 O 0 5 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 38 1 0 0 0 2 39 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 34 1 0 0 0 8 9 1 0 0 0 8 28 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 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 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 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 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02250992 > 24.0072 > 0.000101664 > 1 $$$$ ZINC02262290 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.8148 7.2613 -4.3397 C 0 0 0 0 0 0 1.8558 5.8646 -3.7176 C 0 0 0 0 0 0 1.4273 5.9645 -2.3671 O 0 0 0 0 0 0 1.3895 4.8178 -1.6053 C 0 0 0 0 0 0 0.9685 4.9583 -0.2680 C 0 0 0 0 0 0 0.8993 3.8435 0.5885 C 0 0 0 0 0 0 1.2519 2.5651 0.1095 C 0 0 0 0 0 0 1.6742 2.4119 -1.2271 C 0 0 0 0 0 0 1.7435 3.5302 -2.0802 C 0 0 0 0 0 0 1.1971 1.4444 0.9671 N 0 0 0 0 0 0 2.2283 0.6894 1.3943 C 0 0 0 0 0 0 1.7796 -0.3230 2.1495 N 0 0 0 0 0 0 0.3982 -0.1987 2.2079 N 0 0 0 0 0 0 0.0935 0.8746 1.4753 C 0 0 0 0 0 0 -1.5399 1.4750 1.1764 S 0 0 0 0 0 0 -2.4818 0.2521 2.1556 C 0 0 0 0 0 0 -3.9980 0.4492 2.1432 C 0 0 0 0 0 0 -4.7091 -0.2863 2.8249 O 0 0 0 0 0 0 -4.4821 1.4339 1.3706 N 0 0 0 0 0 0 -5.7958 1.7388 1.2463 N 0 0 0 0 0 0 -6.1010 2.7153 0.4686 C 0 0 0 0 0 0 -7.4931 3.1403 0.2529 C 0 0 0 0 0 0 -8.5750 2.4940 0.8928 C 0 0 0 0 0 0 -9.8989 2.9214 0.6684 C 0 0 0 0 0 0 -10.1673 4.0051 -0.2016 C 0 0 0 0 0 0 -9.0828 4.6486 -0.8395 C 0 0 0 0 0 0 -7.7590 4.2208 -0.6147 C 0 0 0 0 0 0 -11.5567 4.4840 -0.4622 C 0 0 0 0 0 0 -11.8217 5.4237 -1.2140 O 0 0 0 0 0 0 -12.4902 3.7847 0.2077 O 0 0 0 0 0 0 -13.8557 4.1296 0.0559 C 0 0 0 0 0 0 3.6475 0.8864 1.0943 C 0 0 0 0 0 0 4.2343 2.1715 1.1348 C 0 0 0 0 0 0 5.5991 2.3413 0.8294 C 0 0 0 0 0 0 6.3882 1.2267 0.4864 C 0 0 0 0 0 0 5.8130 -0.0580 0.4523 C 0 0 0 0 0 0 4.4478 -0.2266 0.7564 C 0 0 0 0 0 0 2.1367 7.2354 -5.3807 H 0 0 0 0 0 0 0.8053 7.6717 -4.3104 H 0 0 0 0 0 0 2.4706 7.9467 -3.8024 H 0 0 0 0 0 0 2.8723 5.4710 -3.7670 H 0 0 0 0 0 0 1.2006 5.1949 -4.2769 H 0 0 0 0 0 0 0.6968 5.9361 0.1025 H 0 0 0 0 0 0 0.5751 3.9752 1.6109 H 0 0 0 0 0 0 1.9511 1.4372 -1.6028 H 0 0 0 0 0 0 2.0732 3.3726 -3.0955 H 0 0 0 0 0 0 -2.2685 -0.7499 1.7821 H 0 0 0 0 0 0 -2.1440 0.2848 3.1920 H 0 0 0 0 0 0 -3.8282 1.9952 0.8436 H 0 0 0 0 0 0 -5.3172 3.2614 -0.0592 H 0 0 0 0 0 0 -8.3958 1.6635 1.5621 H 0 0 0 0 0 0 -10.7017 2.4043 1.1742 H 0 0 0 0 0 0 -9.2644 5.4788 -1.5082 H 0 0 0 0 0 0 -6.9492 4.7314 -1.1158 H 0 0 0 0 0 0 -14.1681 4.0303 -0.9845 H 0 0 0 0 0 0 -14.4756 3.4697 0.6625 H 0 0 0 0 0 0 -14.0350 5.1566 0.3766 H 0 0 0 0 0 0 3.6421 3.0330 1.4060 H 0 0 0 0 0 0 6.0415 3.3266 0.8623 H 0 0 0 0 0 0 7.4360 1.3561 0.2553 H 0 0 0 0 0 0 6.4186 -0.9155 0.1961 H 0 0 0 0 0 0 4.0101 -1.2150 0.7334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02262290 > 26.8316 > 0.00011522 > 1 $$$$ ZINC02262700 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.7611 -7.1469 -3.0231 C 0 0 0 0 0 0 -1.3421 -5.8908 -2.2878 C 0 0 0 0 0 0 -0.8463 -4.7833 -3.0059 C 0 0 0 0 0 0 -0.4467 -3.6185 -2.3237 C 0 0 0 0 0 0 -0.5428 -3.5548 -0.9152 C 0 0 0 0 0 0 -1.0327 -4.6682 -0.1960 C 0 0 0 0 0 0 -1.4311 -5.8313 -0.8820 C 0 0 0 0 0 0 -0.1581 -2.3669 -0.2229 N 0 0 0 0 0 0 1.1353 -2.2736 0.1958 C 0 0 0 0 0 0 1.9863 -3.1500 0.0128 O 0 0 0 0 0 0 1.5130 -1.0150 0.9210 C 0 0 0 0 0 0 2.8243 -0.8050 1.4014 C 0 0 0 0 0 0 3.1440 0.3882 2.0778 C 0 0 0 0 0 0 2.1544 1.3705 2.2739 C 0 0 0 0 0 0 0.8466 1.1608 1.7948 C 0 0 0 0 0 0 0.5208 -0.0317 1.1171 C 0 0 0 0 0 0 -0.7828 -0.2179 0.6507 N 0 0 0 0 0 0 -1.0881 -1.3153 0.0241 C 0 0 0 0 0 0 -2.7639 -1.6654 -0.6287 S 0 0 0 0 0 0 -3.6611 -0.1556 -0.1427 C 0 0 0 0 0 0 -5.1340 -0.1196 -0.5535 C 0 0 0 0 0 0 -5.7486 0.9367 -0.4350 O 0 0 0 0 0 0 -5.6663 -1.2615 -1.0276 N 0 0 0 0 0 0 -6.9850 -1.5346 -1.4823 C 0 0 0 0 0 0 -7.1774 -2.7203 -2.2213 C 0 0 0 0 0 0 -8.4553 -3.0736 -2.6959 C 0 0 0 0 0 0 -9.5727 -2.2448 -2.4315 C 0 0 0 0 0 0 -9.3788 -1.0673 -1.6848 C 0 0 0 0 0 0 -8.1025 -0.7111 -1.2094 C 0 0 0 0 0 0 -10.8568 -2.5102 -2.8531 O 0 0 0 0 0 0 -11.0882 -3.6824 -3.6250 C 0 0 0 0 0 0 -12.5491 -3.8406 -4.0082 C 0 0 0 0 0 0 -12.8985 -4.5869 -5.1537 C 0 0 0 0 0 0 -14.2522 -4.7550 -5.5062 C 0 0 0 0 0 0 -15.2636 -4.1821 -4.7111 C 0 0 0 0 0 0 -14.9208 -3.4433 -3.5623 C 0 0 0 0 0 0 -13.5671 -3.2756 -3.2101 C 0 0 0 0 0 0 -0.9114 -7.8226 -3.1243 H 0 0 0 0 0 0 -2.5527 -7.6687 -2.4847 H 0 0 0 0 0 0 -2.1322 -6.9099 -4.0205 H 0 0 0 0 0 0 -0.7638 -4.8247 -4.0825 H 0 0 0 0 0 0 -0.0641 -2.7780 -2.8849 H 0 0 0 0 0 0 -1.1008 -4.6367 0.8820 H 0 0 0 0 0 0 -1.7985 -6.6799 -0.3230 H 0 0 0 0 0 0 3.5848 -1.5589 1.2509 H 0 0 0 0 0 0 4.1475 0.5489 2.4452 H 0 0 0 0 0 0 2.3978 2.2866 2.7924 H 0 0 0 0 0 0 0.0933 1.9201 1.9495 H 0 0 0 0 0 0 -3.6054 -0.0391 0.9399 H 0 0 0 0 0 0 -3.1619 0.7093 -0.5810 H 0 0 0 0 0 0 -5.0077 -2.0208 -1.1140 H 0 0 0 0 0 0 -6.3434 -3.3717 -2.4381 H 0 0 0 0 0 0 -8.5508 -3.9879 -3.2606 H 0 0 0 0 0 0 -10.2229 -0.4278 -1.4720 H 0 0 0 0 0 0 -8.0124 0.1966 -0.6324 H 0 0 0 0 0 0 -10.4895 -3.6461 -4.5366 H 0 0 0 0 0 0 -10.7938 -4.5681 -3.0601 H 0 0 0 0 0 0 -12.1282 -5.0314 -5.7669 H 0 0 0 0 0 0 -14.5151 -5.3238 -6.3863 H 0 0 0 0 0 0 -16.3020 -4.3102 -4.9811 H 0 0 0 0 0 0 -15.6953 -3.0047 -2.9498 H 0 0 0 0 0 0 -13.3106 -2.7096 -2.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 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 18 19 1 0 0 0 19 20 1 0 0 0 20 21 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 24 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02262700 > 38.5499 > 0.000100781 > 1 $$$$ ZINC02268504 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 0.6138 4.1577 1.4403 C 0 0 0 0 0 0 1.2189 3.6493 0.1169 C 0 0 0 0 0 0 2.6587 4.1986 0.0176 C 0 0 0 0 0 0 0.4159 4.2231 -1.0670 C 0 0 0 0 0 0 1.1594 2.1112 0.0815 C 0 0 0 0 0 0 -0.0936 1.4610 0.1633 C 0 0 0 0 0 0 -0.1873 0.0564 0.1342 C 0 0 0 0 0 0 0.9722 -0.7400 0.0218 C 0 0 0 0 0 0 2.2289 -0.0969 -0.0602 C 0 0 0 0 0 0 2.3207 1.3087 -0.0307 C 0 0 0 0 0 0 0.8386 -2.2250 -0.0068 C 0 0 0 0 0 0 -0.2398 -2.8153 0.0707 O 0 0 0 0 0 0 2.0197 -2.8574 -0.1297 O 0 0 0 0 0 0 2.0456 -4.2735 -0.1670 C 0 0 0 0 0 0 3.4951 -4.7448 -0.3036 C 0 0 0 0 0 0 3.5684 -6.1920 -0.3698 N 0 0 0 0 0 0 3.4987 -6.9808 -1.5229 C 0 0 0 0 0 0 3.5872 -8.3236 -1.2273 C 0 0 0 0 0 0 3.7369 -8.3527 0.1884 C 0 0 0 0 0 0 3.7137 -7.0405 0.7211 C 0 0 0 0 0 0 3.8242 -6.7195 2.0404 N 0 0 0 0 0 0 3.9691 -7.7971 2.8509 C 0 0 0 0 0 0 4.0894 -7.5972 4.2420 C 0 0 0 0 0 0 4.2442 -8.6814 5.1248 C 0 0 0 0 0 0 4.2808 -9.9919 4.6198 C 0 0 0 0 0 0 4.1625 -10.2098 3.2352 C 0 0 0 0 0 0 4.0065 -9.1353 2.3352 C 0 0 0 0 0 0 3.8969 -9.4020 1.0076 N 0 0 0 0 0 0 3.5951 -9.7515 -2.2704 S 0 0 0 0 0 0 2.6872 -10.7603 -1.6993 O 0 0 0 0 0 0 3.4043 -9.3002 -3.6612 O 0 0 0 0 0 0 5.2765 -10.3456 -2.1176 C 0 0 0 0 0 0 6.2798 -9.8153 -2.9531 C 0 0 0 0 0 0 7.6105 -10.2589 -2.8130 C 0 0 0 0 0 0 7.9318 -11.2248 -1.8373 C 0 0 0 0 0 0 6.9254 -11.7499 -1.0009 C 0 0 0 0 0 0 5.5940 -11.3092 -1.1400 C 0 0 0 0 0 0 3.3517 -6.4352 -2.8001 N 0 0 0 0 0 0 1.1502 3.7509 2.2984 H 0 0 0 0 0 0 0.6611 5.2449 1.5093 H 0 0 0 0 0 0 -0.4335 3.8766 1.5489 H 0 0 0 0 0 0 3.1403 3.9005 -0.9145 H 0 0 0 0 0 0 2.6691 5.2887 0.0451 H 0 0 0 0 0 0 3.2792 3.8548 0.8460 H 0 0 0 0 0 0 -0.6367 3.9438 -1.0245 H 0 0 0 0 0 0 0.4562 5.3127 -1.0862 H 0 0 0 0 0 0 0.8094 3.8635 -2.0186 H 0 0 0 0 0 0 -1.0022 2.0379 0.2500 H 0 0 0 0 0 0 -1.1609 -0.4096 0.1988 H 0 0 0 0 0 0 3.1394 -0.6718 -0.1459 H 0 0 0 0 0 0 3.3042 1.7467 -0.0963 H 0 0 0 0 0 0 1.6023 -4.6771 0.7449 H 0 0 0 0 0 0 1.4506 -4.6317 -1.0087 H 0 0 0 0 0 0 3.9565 -4.3234 -1.1965 H 0 0 0 0 0 0 4.0857 -4.4018 0.5467 H 0 0 0 0 0 0 4.0612 -6.5921 4.6364 H 0 0 0 0 0 0 4.3331 -8.5057 6.1874 H 0 0 0 0 0 0 4.3972 -10.8305 5.2913 H 0 0 0 0 0 0 4.1879 -11.2198 2.8526 H 0 0 0 0 0 0 6.0208 -9.0773 -3.6989 H 0 0 0 0 0 0 8.3831 -9.8603 -3.4549 H 0 0 0 0 0 0 8.9521 -11.5657 -1.7315 H 0 0 0 0 0 0 7.1726 -12.4903 -0.2536 H 0 0 0 0 0 0 4.8130 -11.7004 -0.5028 H 0 0 0 0 0 0 3.2407 -5.4638 -3.0524 H 0 0 0 0 0 0 3.2470 -7.0715 -3.5905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 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 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 20 1 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 29 1 0 0 0 19 28 2 0 0 0 19 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 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02268504 > 86.9613 > 8.08978e-05 > 1 $$$$ ZINC02276388 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.3930 5.2841 0.7108 C 0 0 0 0 0 0 1.7861 4.3938 -0.4846 C 0 0 0 0 0 0 3.1766 3.7930 -0.1848 C 0 0 0 0 0 0 1.9143 5.2635 -1.7506 C 0 0 0 0 0 0 0.7038 3.3212 -0.7049 C 0 0 0 0 0 0 -0.6240 3.7198 -0.9866 C 0 0 0 0 0 0 -1.6400 2.7675 -1.1944 C 0 0 0 0 0 0 -1.3518 1.3889 -1.1197 C 0 0 0 0 0 0 -0.0303 0.9815 -0.8481 C 0 0 0 0 0 0 0.9862 1.9345 -0.6416 C 0 0 0 0 0 0 -2.3944 0.3806 -1.3153 C 0 0 0 0 0 0 -2.2034 -0.7306 -2.0405 N 0 0 0 0 0 0 -3.3910 -1.4477 -1.9969 N 0 0 0 0 0 0 -4.2251 -0.7331 -1.2388 C 0 0 0 0 0 0 -3.6426 0.3963 -0.8077 N 0 0 0 0 0 0 -4.2108 1.3703 0.0430 C 0 0 0 0 0 0 -3.6952 1.5586 1.3435 C 0 0 0 0 0 0 -4.2511 2.5402 2.1866 C 0 0 0 0 0 0 -5.3225 3.3345 1.7337 C 0 0 0 0 0 0 -5.8387 3.1486 0.4364 C 0 0 0 0 0 0 -5.2837 2.1688 -0.4094 C 0 0 0 0 0 0 -5.8747 -1.2039 -0.8190 S 0 0 0 0 0 0 -6.0172 -2.7050 -1.8523 C 0 0 0 0 0 0 -7.3719 -3.4087 -1.7719 C 0 0 0 0 0 0 -7.6318 -4.3162 -2.5583 O 0 0 0 0 0 0 -8.2216 -2.9918 -0.8216 N 0 0 0 0 0 0 -9.4567 -3.5090 -0.6136 N 0 0 0 0 0 0 -10.1515 -2.9920 0.3321 C 0 0 0 0 0 0 -11.4792 -3.4363 0.6684 C 0 0 0 0 0 0 -12.1578 -2.8531 1.6742 C 0 0 0 0 0 0 -13.4719 -3.1747 2.1283 C 0 0 0 0 0 0 -14.2586 -2.6656 3.1243 C 0 0 0 0 0 0 -15.4763 -3.4010 3.0943 C 0 0 0 0 0 0 -15.3433 -4.3065 2.0806 C 0 0 0 0 0 0 -14.1277 -4.1809 1.4828 O 0 0 0 0 0 0 1.2755 4.6917 1.6190 H 0 0 0 0 0 0 2.1514 6.0420 0.9099 H 0 0 0 0 0 0 0.4537 5.8102 0.5416 H 0 0 0 0 0 0 3.5338 3.1730 -1.0080 H 0 0 0 0 0 0 3.9212 4.5749 -0.0318 H 0 0 0 0 0 0 3.1664 3.1836 0.7197 H 0 0 0 0 0 0 0.9887 5.7886 -1.9856 H 0 0 0 0 0 0 2.6909 6.0206 -1.6379 H 0 0 0 0 0 0 2.1728 4.6559 -2.6189 H 0 0 0 0 0 0 -0.8761 4.7678 -1.0490 H 0 0 0 0 0 0 -2.6420 3.1038 -1.4157 H 0 0 0 0 0 0 0.2054 -0.0724 -0.7989 H 0 0 0 0 0 0 1.9800 1.5679 -0.4375 H 0 0 0 0 0 0 -2.8696 0.9566 1.6962 H 0 0 0 0 0 0 -3.8532 2.6851 3.1808 H 0 0 0 0 0 0 -5.7476 4.0881 2.3817 H 0 0 0 0 0 0 -6.6599 3.7592 0.0892 H 0 0 0 0 0 0 -5.6832 2.0333 -1.4046 H 0 0 0 0 0 0 -5.8305 -2.4422 -2.8942 H 0 0 0 0 0 0 -5.2471 -3.4200 -1.5609 H 0 0 0 0 0 0 -7.9324 -2.2318 -0.2224 H 0 0 0 0 0 0 -9.7726 -2.1731 0.9465 H 0 0 0 0 0 0 -11.9193 -4.2440 0.1004 H 0 0 0 0 0 0 -11.6904 -2.0479 2.2236 H 0 0 0 0 0 0 -13.9905 -1.8616 3.7936 H 0 0 0 0 0 0 -16.3401 -3.2836 3.7324 H 0 0 0 0 0 0 -15.9808 -5.0756 1.6688 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 M END > ZINC02276388 > 10.8544 > 7.75027e-05 > 1 $$$$ ZINC02277413 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -3.2442 8.5576 3.1918 C 0 0 0 0 0 0 -3.0185 7.1802 3.4764 O 0 0 0 0 0 0 -2.3261 6.4564 2.5288 C 0 0 0 0 0 0 -1.3066 7.0463 1.7461 C 0 0 0 0 0 0 -0.5998 6.2964 0.7863 C 0 0 0 0 0 0 -0.8712 4.9203 0.6557 C 0 0 0 0 0 0 -1.8702 4.2981 1.4423 C 0 0 0 0 0 0 -2.6093 5.0735 2.3654 C 0 0 0 0 0 0 -3.5791 4.4211 3.0954 O 0 0 0 0 0 0 -4.8504 5.0519 3.1539 C 0 0 0 0 0 0 -2.1834 2.9559 1.3526 O 0 0 0 0 0 0 -1.4372 2.1488 0.4554 C 0 0 0 0 0 0 0.4910 6.9139 -0.0384 C 0 0 0 0 0 0 1.5406 6.2857 -0.1865 O 0 0 0 0 0 0 0.2262 8.1114 -0.5987 N 0 0 0 0 0 0 1.0576 8.8867 -1.4541 C 0 0 0 0 0 0 2.0251 8.3303 -2.2371 C 0 0 0 0 0 0 3.0355 8.9597 -3.1099 C 0 0 0 0 0 0 3.2335 8.4379 -4.4058 C 0 0 0 0 0 0 4.1990 8.9997 -5.2645 C 0 0 0 0 0 0 4.9790 10.0874 -4.8311 C 0 0 0 0 0 0 4.7947 10.6111 -3.5387 C 0 0 0 0 0 0 3.8303 10.0469 -2.6808 C 0 0 0 0 0 0 5.9094 10.6246 -5.6556 F 0 0 0 0 0 0 0.7833 10.3317 -1.5027 C 0 0 0 0 0 0 1.0562 11.0897 -2.4314 O 0 0 0 0 0 0 0.1329 10.7506 -0.4164 N 0 0 0 0 0 0 -0.9998 11.6618 -0.2729 C 0 0 1 0 0 0 -0.7119 12.5029 0.3573 H 0 0 0 0 0 0 -1.6470 12.1127 -1.5618 C 0 0 0 0 0 0 -2.1865 11.2206 -2.5253 C 0 0 0 0 0 0 -2.7751 11.6836 -3.7176 C 0 0 0 0 0 0 -2.8398 13.0630 -3.9793 C 0 0 0 0 0 0 -2.3144 13.9702 -3.0428 C 0 0 0 0 0 0 -1.7279 13.4948 -1.8536 C 0 0 0 0 0 0 -2.0312 10.7942 0.4754 C 0 0 0 0 0 0 -1.9891 9.5576 0.2380 O 0 0 0 0 0 0 -3.9969 8.9499 3.8746 H 0 0 0 0 0 0 -3.6199 8.7007 2.1776 H 0 0 0 0 0 0 -2.3428 9.1560 3.3263 H 0 0 0 0 0 0 -1.0488 8.0836 1.8892 H 0 0 0 0 0 0 -0.2906 4.3618 -0.0622 H 0 0 0 0 0 0 -5.0597 5.6535 2.2674 H 0 0 0 0 0 0 -5.6255 4.2894 3.2254 H 0 0 0 0 0 0 -4.9316 5.6838 4.0383 H 0 0 0 0 0 0 -1.7919 1.1203 0.5187 H 0 0 0 0 0 0 -1.5647 2.4784 -0.5766 H 0 0 0 0 0 0 -0.3760 2.1478 0.7081 H 0 0 0 0 0 0 -0.6804 8.5384 -0.3542 H 0 0 0 0 0 0 2.1334 7.2587 -2.2300 H 0 0 0 0 0 0 2.6349 7.6063 -4.7473 H 0 0 0 0 0 0 4.3411 8.6004 -6.2569 H 0 0 0 0 0 0 5.3894 11.4483 -3.2071 H 0 0 0 0 0 0 3.6937 10.4591 -1.6918 H 0 0 0 0 0 0 -0.0412 10.0075 0.2460 H 0 0 0 0 0 0 -2.1473 10.1567 -2.3387 H 0 0 0 0 0 0 -3.1747 10.9750 -4.4270 H 0 0 0 0 0 0 -3.2894 13.4221 -4.8926 H 0 0 0 0 0 0 -2.3582 15.0318 -3.2331 H 0 0 0 0 0 0 -1.3285 14.2057 -1.1458 H 0 0 0 0 0 0 -2.7043 11.3201 1.3831 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02277413 > 28_S_27_36_30_29 > -30.1128 > 6.90898e-05 > 1 > 28_S_27_36_30_29 $$$$ ZINC02277650 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3437 3.8031 -1.6506 C 0 0 0 0 0 0 1.9579 2.4929 -0.9587 C 0 0 0 0 0 0 0.5723 2.5175 -0.6651 O 0 0 0 0 0 0 0.0288 1.5446 0.0881 C 0 0 0 0 0 0 0.7071 0.7256 0.7157 O 0 0 0 0 0 0 -1.4369 1.6372 0.1434 C 0 0 0 0 0 0 -2.2035 1.5667 1.3634 C 0 0 0 0 0 0 -3.5463 1.7224 1.1487 C 0 0 0 0 0 0 -3.9176 1.9444 -0.5281 S 0 0 0 0 0 0 -2.2285 1.8274 -0.9798 C 0 0 0 0 0 0 -1.8401 1.8506 -2.2840 N 0 0 0 0 0 0 -2.2851 2.6385 -3.2706 C 0 0 0 0 0 0 -3.1293 3.5206 -3.0776 O 0 0 0 0 0 0 -1.8092 2.3810 -4.6903 C 0 0 0 0 0 0 -2.7193 2.7240 -5.7237 C 0 0 0 0 0 0 -2.3750 2.6304 -7.0840 C 0 0 0 0 0 0 -1.0903 2.2016 -7.4468 C 0 0 0 0 0 0 -0.1688 1.8549 -6.4443 C 0 0 0 0 0 0 -0.5033 1.9169 -5.0713 C 0 0 0 0 0 0 0.5701 1.4722 -4.1143 C 0 0 0 0 0 0 0.2681 0.7068 -3.1725 O 0 0 0 0 0 0 -1.6099 1.3880 2.6880 C 0 0 0 0 0 0 -1.1456 0.1253 3.1034 C 0 0 0 0 0 0 -0.5881 -0.0384 4.3862 C 0 0 0 0 0 0 -0.4925 1.0510 5.2812 C 0 0 0 0 0 0 -0.9715 2.3111 4.8569 C 0 0 0 0 0 0 -1.5263 2.4796 3.5731 C 0 0 0 0 0 0 0.0970 0.8778 6.6224 C 0 0 0 0 0 0 -0.4909 1.4822 7.7568 C 0 0 0 0 0 0 0.0707 1.3175 9.0383 C 0 0 0 0 0 0 1.2342 0.5433 9.2025 C 0 0 0 0 0 0 1.8320 -0.0639 8.0827 C 0 0 0 0 0 0 1.2651 0.1035 6.8041 C 0 0 0 0 0 0 1.7764 3.9268 -2.5739 H 0 0 0 0 0 0 2.1472 4.6632 -1.0122 H 0 0 0 0 0 0 3.4003 3.8011 -1.9150 H 0 0 0 0 0 0 2.5376 2.3723 -0.0428 H 0 0 0 0 0 0 2.1819 1.6415 -1.6029 H 0 0 0 0 0 0 -4.3389 1.7205 1.8793 H 0 0 0 0 0 0 -1.0057 1.2914 -2.5532 H 0 0 0 0 0 0 -3.7048 3.0845 -5.4656 H 0 0 0 0 0 0 -3.0916 2.9035 -7.8436 H 0 0 0 0 0 0 -0.8065 2.1365 -8.4862 H 0 0 0 0 0 0 0.8222 1.5204 -6.7190 H 0 0 0 0 0 0 -1.2020 -0.7149 2.4260 H 0 0 0 0 0 0 -0.2327 -1.0146 4.6805 H 0 0 0 0 0 0 -0.9002 3.1647 5.5142 H 0 0 0 0 0 0 -1.8804 3.4509 3.2596 H 0 0 0 0 0 0 -1.3886 2.0724 7.6453 H 0 0 0 0 0 0 -0.3934 1.7850 9.8941 H 0 0 0 0 0 0 1.6678 0.4163 10.1838 H 0 0 0 0 0 0 2.7275 -0.6564 8.2005 H 0 0 0 0 0 0 1.7398 -0.3592 5.9505 H 0 0 0 0 0 0 1.7462 1.8376 -4.3211 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 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 20 1 0 0 0 20 21 2 0 0 0 20 54 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 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02277650 > 4.9667 > 8.59992e-05 > 1 $$$$ ZINC02284966 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -1.4569 12.1201 -3.1323 C 0 0 0 0 0 0 -1.3369 10.7236 -3.7528 C 0 0 0 0 0 0 -0.8349 9.6759 -2.7492 C 0 0 0 0 0 0 -0.7143 8.2771 -3.3711 C 0 0 0 0 0 0 -0.2110 7.2301 -2.3681 C 0 0 0 0 0 0 -0.0835 5.8323 -2.9904 C 0 0 0 0 0 0 0.4025 4.8844 -2.0015 N 0 0 0 0 0 0 0.8372 3.6491 -2.2715 C 0 0 0 0 0 0 0.8311 3.2017 -3.4169 O 0 0 0 0 0 0 1.3149 2.8498 -1.1139 C 0 0 0 0 0 0 0.9837 1.4851 -0.8672 C 0 0 0 0 0 0 1.6519 0.9963 0.2828 C 0 0 0 0 0 0 1.5424 -0.2658 0.7849 N 0 0 0 0 0 0 0.7076 -1.0622 0.0729 C 0 0 0 0 0 0 0.5112 -2.3953 0.4905 C 0 0 0 0 0 0 -0.3440 -3.2630 -0.2130 C 0 0 0 0 0 0 -1.0195 -2.8010 -1.3549 C 0 0 0 0 0 0 -0.8355 -1.4744 -1.7852 C 0 0 0 0 0 0 0.0176 -0.5906 -1.0924 C 0 0 0 0 0 0 0.1585 0.6798 -1.5502 N 0 0 0 0 0 0 2.4191 2.0555 0.7519 N 0 0 0 0 0 0 2.1895 3.1547 -0.0896 C 0 0 0 0 0 0 2.8580 4.3265 0.0858 N 0 0 0 0 0 0 2.3358 5.4849 0.5091 C 0 0 0 0 0 0 1.1257 5.6843 0.6252 O 0 0 0 0 0 0 3.3163 6.5484 0.7946 C 0 0 0 0 0 0 3.1338 7.8412 1.2030 C 0 0 0 0 0 0 4.4295 8.4179 1.3227 C 0 0 0 0 0 0 5.3120 7.4342 0.9775 C 0 0 0 0 0 0 4.6508 6.2890 0.6543 O 0 0 0 0 0 0 3.2779 2.0149 1.9287 C 0 0 0 0 0 0 4.7182 2.3752 1.5967 C 0 0 0 0 0 0 5.4336 1.6224 0.6413 C 0 0 0 0 0 0 6.7580 1.9707 0.3133 C 0 0 0 0 0 0 7.3734 3.0707 0.9411 C 0 0 0 0 0 0 6.6651 3.8208 1.8994 C 0 0 0 0 0 0 5.3407 3.4734 2.2283 C 0 0 0 0 0 0 -1.8151 12.8424 -3.8665 H 0 0 0 0 0 0 -2.1574 12.1224 -2.2966 H 0 0 0 0 0 0 -0.4934 12.4730 -2.7634 H 0 0 0 0 0 0 -0.6603 10.7673 -4.6075 H 0 0 0 0 0 0 -2.3086 10.4203 -4.1451 H 0 0 0 0 0 0 -1.5133 9.6366 -1.8955 H 0 0 0 0 0 0 0.1355 9.9842 -2.3572 H 0 0 0 0 0 0 -0.0364 8.3160 -4.2251 H 0 0 0 0 0 0 -1.6847 7.9673 -3.7619 H 0 0 0 0 0 0 -0.8904 7.1886 -1.5152 H 0 0 0 0 0 0 0.7579 7.5421 -1.9748 H 0 0 0 0 0 0 0.6015 5.8590 -3.8401 H 0 0 0 0 0 0 -1.0479 5.4884 -3.3678 H 0 0 0 0 0 0 0.4308 5.1802 -1.0293 H 0 0 0 0 0 0 1.0284 -2.7555 1.3673 H 0 0 0 0 0 0 -0.4796 -4.2805 0.1242 H 0 0 0 0 0 0 -1.6779 -3.4600 -1.9024 H 0 0 0 0 0 0 -1.3552 -1.1220 -2.6642 H 0 0 0 0 0 0 3.8695 4.2850 0.1127 H 0 0 0 0 0 0 2.1759 8.3058 1.3892 H 0 0 0 0 0 0 4.6830 9.4252 1.6212 H 0 0 0 0 0 0 6.3896 7.3815 0.9092 H 0 0 0 0 0 0 2.8682 2.6973 2.6738 H 0 0 0 0 0 0 3.2538 1.0162 2.3664 H 0 0 0 0 0 0 4.9640 0.7795 0.1525 H 0 0 0 0 0 0 7.3014 1.3935 -0.4213 H 0 0 0 0 0 0 8.3899 3.3367 0.6888 H 0 0 0 0 0 0 7.1377 4.6642 2.3821 H 0 0 0 0 0 0 4.8056 4.0606 2.9614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02284966 > 58.4989 > 6.32379e-05 > 1 $$$$ ZINC02300106 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.5475 1.4700 3.7682 C 0 0 0 0 0 0 0.3075 2.3376 3.0659 C 0 0 0 0 0 0 0.6133 2.0770 1.7149 C 0 0 0 0 0 0 1.4718 2.9399 1.0077 C 0 0 0 0 0 0 1.7571 2.6512 -0.3369 C 0 0 0 0 0 0 1.1700 1.5180 -0.9206 C 0 0 0 0 0 0 0.3400 0.6917 -0.2572 N 0 0 0 0 0 0 0.0643 0.9506 1.0438 C 0 0 0 0 0 0 -0.8082 0.0932 1.7602 C 0 0 0 0 0 0 -1.0982 0.3503 3.1192 C 0 0 0 0 0 0 -1.3316 -1.0145 1.1261 O 0 0 0 0 0 0 -2.7575 -1.1458 1.1262 C 0 0 0 0 0 0 -3.3759 -0.4925 -0.1177 C 0 0 0 0 0 0 -4.6005 -0.4154 -0.2159 O 0 0 0 0 0 0 -2.5257 -0.0399 -1.0510 N 0 0 0 0 0 0 -2.8965 0.5834 -2.1961 N 0 0 0 0 0 0 -1.9550 0.8810 -3.0181 C 0 0 0 0 0 0 -2.1968 1.6037 -4.2757 C 0 0 0 0 0 0 -3.4787 2.0831 -4.6281 C 0 0 0 0 0 0 -3.6739 2.7868 -5.8336 C 0 0 0 0 0 0 -2.5865 3.0211 -6.7107 C 0 0 0 0 0 0 -1.3134 2.5343 -6.3578 C 0 0 0 0 0 0 -1.1162 1.8342 -5.1523 C 0 0 0 0 0 0 -2.6793 3.6997 -7.9048 O 0 0 0 0 0 0 -3.9260 4.2958 -8.2506 C 0 0 0 0 0 0 -3.8638 5.0512 -9.5652 C 0 0 0 0 0 0 -2.8865 4.7419 -10.5356 C 0 0 0 0 0 0 -2.8567 5.4429 -11.7572 C 0 0 0 0 0 0 -3.8077 6.4507 -12.0140 C 0 0 0 0 0 0 -4.7963 6.7648 -11.0559 C 0 0 0 0 0 0 -4.8165 6.0563 -9.8346 C 0 0 0 0 0 0 -5.8155 7.8373 -11.3305 C 0 0 0 0 0 0 -6.6772 8.0825 -10.4563 O 0 0 0 0 0 0 -0.7804 1.6597 4.8075 H 0 0 0 0 0 0 0.7273 3.1979 3.5671 H 0 0 0 0 0 0 1.9044 3.8076 1.4837 H 0 0 0 0 0 0 2.4103 3.2884 -0.9168 H 0 0 0 0 0 0 1.3678 1.2713 -1.9538 H 0 0 0 0 0 0 -1.7377 -0.3197 3.6746 H 0 0 0 0 0 0 -3.2325 -0.7355 2.0171 H 0 0 0 0 0 0 -3.0017 -2.2079 1.1055 H 0 0 0 0 0 0 -1.5273 -0.1172 -0.8701 H 0 0 0 0 0 0 -0.9268 0.5936 -2.7942 H 0 0 0 0 0 0 -4.3222 1.9182 -3.9722 H 0 0 0 0 0 0 -4.6690 3.1378 -6.0616 H 0 0 0 0 0 0 -0.4801 2.7081 -7.0228 H 0 0 0 0 0 0 -0.1267 1.4770 -4.9084 H 0 0 0 0 0 0 -4.6962 3.5290 -8.3441 H 0 0 0 0 0 0 -4.2335 4.9909 -7.4673 H 0 0 0 0 0 0 -2.1586 3.9680 -10.3447 H 0 0 0 0 0 0 -2.1090 5.2111 -12.5000 H 0 0 0 0 0 0 -3.7944 6.9944 -12.9482 H 0 0 0 0 0 0 -5.5783 6.3006 -9.1078 H 0 0 0 0 0 0 -5.7676 8.4467 -12.4226 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 8 1 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 7 2 0 0 0 6 38 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 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 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 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 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC02300106 > 20.418 > 0.000139994 > 1 $$$$ ZINC02301314 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.7360 8.5979 3.0842 C 0 0 0 0 0 0 1.0351 7.2907 2.8851 C 0 0 0 0 0 0 1.4532 6.1578 2.2464 C 0 0 0 0 0 0 0.4013 5.2093 2.3393 C 0 0 0 0 0 0 -0.6381 5.7566 3.0478 C 0 0 0 0 0 0 -0.2494 7.0565 3.3713 N 0 0 0 0 0 0 -1.0300 8.0022 4.0768 C 0 0 0 0 0 0 -2.2168 8.5005 3.5005 C 0 0 0 0 0 0 -2.9870 9.4562 4.1910 C 0 0 0 0 0 0 -2.5635 9.9198 5.4529 C 0 0 0 0 0 0 -1.3731 9.4307 6.0356 C 0 0 0 0 0 0 -0.6158 8.4616 5.3429 C 0 0 0 0 0 0 -0.9099 9.9412 7.3712 C 0 0 0 0 0 0 0.1697 9.5109 7.8349 O 0 0 0 0 0 0 -1.9655 5.1962 3.4715 C 0 0 0 0 0 0 0.4890 3.8677 1.7464 C 0 0 0 0 0 0 -0.5098 3.0607 1.6895 N 0 0 0 0 0 0 -0.2900 1.8576 1.1087 N 0 0 0 0 0 0 -1.2105 0.8894 0.9711 C 0 0 0 0 0 0 -2.3575 0.9745 1.4211 O 0 0 0 0 0 0 -0.8024 -0.4035 0.2096 C 0 0 0 0 0 0 0.7349 -0.5570 0.2124 C 0 0 0 0 0 0 1.5285 -0.0492 -0.8471 C 0 0 0 0 0 0 2.9320 -0.1596 -0.8126 C 0 0 0 0 0 0 3.5641 -0.7781 0.2814 C 0 0 0 0 0 0 2.7906 -1.2888 1.3396 C 0 0 0 0 0 0 1.3872 -1.1791 1.3044 C 0 0 0 0 0 0 -1.3575 -0.4140 -1.2329 C 0 0 0 0 0 0 -1.4735 -1.6555 -1.9027 C 0 0 0 0 0 0 -1.9513 -1.7267 -3.2253 C 0 0 0 0 0 0 -2.3186 -0.5511 -3.9043 C 0 0 0 0 0 0 -2.2040 0.6934 -3.2589 C 0 0 0 0 0 0 -1.7249 0.7642 -1.9362 C 0 0 0 0 0 0 -1.4115 -1.4505 0.9381 O 0 0 0 0 0 0 1.0885 9.4357 2.8236 H 0 0 0 0 0 0 2.0395 8.7208 4.1246 H 0 0 0 0 0 0 2.6306 8.6616 2.4658 H 0 0 0 0 0 0 2.4101 6.0323 1.7621 H 0 0 0 0 0 0 -2.5298 8.1491 2.5293 H 0 0 0 0 0 0 -3.8967 9.8410 3.7561 H 0 0 0 0 0 0 -3.1416 10.6597 5.9890 H 0 0 0 0 0 0 0.2919 8.0839 5.7914 H 0 0 0 0 0 0 -1.8811 4.1418 3.7328 H 0 0 0 0 0 0 -2.3617 5.7037 4.3511 H 0 0 0 0 0 0 -2.6962 5.2862 2.6684 H 0 0 0 0 0 0 1.4556 3.5727 1.3352 H 0 0 0 0 0 0 0.6455 1.6793 0.7705 H 0 0 0 0 0 0 1.0693 0.4304 -1.6997 H 0 0 0 0 0 0 3.5246 0.2289 -1.6286 H 0 0 0 0 0 0 4.6409 -0.8638 0.3084 H 0 0 0 0 0 0 3.2721 -1.7657 2.1814 H 0 0 0 0 0 0 0.8079 -1.5728 2.1282 H 0 0 0 0 0 0 -1.1877 -2.5645 -1.3915 H 0 0 0 0 0 0 -2.0352 -2.6851 -3.7168 H 0 0 0 0 0 0 -2.6878 -0.6038 -4.9182 H 0 0 0 0 0 0 -2.4861 1.5982 -3.7781 H 0 0 0 0 0 0 -1.6503 1.7410 -1.4801 H 0 0 0 0 0 0 -2.2510 -1.0793 1.1891 H 0 0 0 0 0 0 -1.6147 10.7861 7.9671 O 0 5 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 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 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 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 59 1 0 0 0 15 43 1 0 0 0 15 44 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 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 34 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02301314 > 39.5399 > 8.88148e-05 > 1 $$$$ ZINC02301416 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.0544 -0.9889 -0.8486 C 0 0 0 0 0 0 2.6365 -0.4932 -1.1378 C 0 0 0 0 0 0 2.5715 0.8871 -0.8112 O 0 0 0 0 0 0 1.3810 1.5532 -1.0079 C 0 0 0 0 0 0 0.1978 0.9438 -1.4922 C 0 0 0 0 0 0 -0.9774 1.7020 -1.6494 C 0 0 0 0 0 0 -0.9849 3.0724 -1.3316 C 0 0 0 0 0 0 0.1869 3.7017 -0.8634 C 0 0 0 0 0 0 1.3613 2.9278 -0.6947 C 0 0 0 0 0 0 0.0957 5.0845 -0.5403 N 0 0 0 0 0 0 1.0802 6.0076 -0.4692 C 0 0 0 0 0 0 2.2561 5.7449 -0.7213 O 0 0 0 0 0 0 0.6196 7.3466 -0.0899 C 0 0 0 0 0 0 1.5174 8.3502 0.0450 C 0 0 0 0 0 0 1.2827 9.7604 0.4162 C 0 0 0 0 0 0 0.1042 10.3777 0.7524 C 0 0 0 0 0 0 0.3532 11.7206 1.0170 N 0 0 0 0 0 0 1.7116 11.9785 0.8673 C 0 0 0 0 0 0 2.3202 10.7485 0.4775 C 0 0 0 0 0 0 3.7164 10.7567 0.2460 C 0 0 0 0 0 0 4.4731 11.9370 0.3942 C 0 0 0 0 0 0 3.8487 13.1382 0.7794 C 0 0 0 0 0 0 2.4623 13.1594 1.0166 C 0 0 0 0 0 0 -0.6597 12.6988 1.4017 C 0 0 0 0 0 0 -0.9655 13.7288 0.3049 C 0 0 0 0 0 0 -1.4925 14.7909 0.6236 O 0 0 0 0 0 0 -0.6282 13.3953 -0.9540 N 0 0 0 0 0 0 -0.7608 14.1431 -2.1533 C 0 0 0 0 0 0 0.0666 13.7791 -3.2375 C 0 0 0 0 0 0 -0.0226 14.4651 -4.4645 C 0 0 0 0 0 0 -0.9458 15.5149 -4.6200 C 0 0 0 0 0 0 -1.7826 15.8771 -3.5492 C 0 0 0 0 0 0 -1.6959 15.1936 -2.3205 C 0 0 0 0 0 0 -1.0312 16.1717 -5.7999 F 0 0 0 0 0 0 -0.7785 7.5282 0.1177 C 0 0 0 0 0 0 -1.9233 7.6249 0.2638 N 0 0 0 0 0 0 4.1547 -2.0481 -1.0848 H 0 0 0 0 0 0 4.7867 -0.4411 -1.4421 H 0 0 0 0 0 0 4.3074 -0.8532 0.2031 H 0 0 0 0 0 0 1.9209 -1.0602 -0.5403 H 0 0 0 0 0 0 2.4023 -0.6470 -2.1923 H 0 0 0 0 0 0 0.1640 -0.1048 -1.7452 H 0 0 0 0 0 0 -1.8772 1.2286 -2.0144 H 0 0 0 0 0 0 -1.8996 3.6337 -1.4591 H 0 0 0 0 0 0 2.2711 3.3664 -0.3133 H 0 0 0 0 0 0 -0.8470 5.4135 -0.3939 H 0 0 0 0 0 0 2.5580 8.1152 -0.1350 H 0 0 0 0 0 0 -0.9035 9.9936 0.8346 H 0 0 0 0 0 0 4.2118 9.8435 -0.0484 H 0 0 0 0 0 0 5.5395 11.9204 0.2134 H 0 0 0 0 0 0 4.4333 14.0412 0.8926 H 0 0 0 0 0 0 1.9799 14.0803 1.3103 H 0 0 0 0 0 0 -1.5826 12.1841 1.6704 H 0 0 0 0 0 0 -0.3163 13.2211 2.2957 H 0 0 0 0 0 0 -0.1318 12.5202 -1.0255 H 0 0 0 0 0 0 0.7841 12.9777 -3.1367 H 0 0 0 0 0 0 0.6163 14.1899 -5.2903 H 0 0 0 0 0 0 -2.4937 16.6801 -3.6730 H 0 0 0 0 0 0 -2.3610 15.4886 -1.5225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 48 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 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 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 35 36 3 0 0 0 M END > ZINC02301416 > 23.9257 > 8.36583e-05 > 1 $$$$ ZINC02303793 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.6521 -3.8820 -3.6991 C 0 0 0 0 0 0 -1.6675 -3.7909 -2.5321 C 0 0 0 0 0 0 -1.6442 -2.4478 -2.0725 O 0 0 0 0 0 0 -0.8192 -2.1319 -1.0146 C 0 0 0 0 0 0 0.0182 -3.0614 -0.3486 C 0 0 0 0 0 0 0.8313 -2.6475 0.7244 C 0 0 0 0 0 0 0.8189 -1.3060 1.1476 C 0 0 0 0 0 0 -0.0146 -0.3698 0.4965 C 0 0 0 0 0 0 -0.8245 -0.7905 -0.5834 C 0 0 0 0 0 0 -0.0279 1.0004 0.9179 N 0 0 0 0 0 0 0.8695 1.8327 0.3055 C 0 0 0 0 0 0 1.6575 1.3956 -0.5413 O 0 0 0 0 0 0 0.8636 3.2571 0.6817 C 0 0 0 0 0 0 1.7185 4.1082 0.0542 C 0 0 0 0 0 0 1.8594 5.5690 0.1716 C 0 0 0 0 0 0 0.7647 6.4426 -0.0027 C 0 0 0 0 0 0 0.9384 7.8374 0.0865 C 0 0 0 0 0 0 2.2194 8.3857 0.3407 C 0 0 0 0 0 0 3.3103 7.5096 0.4994 C 0 0 0 0 0 0 3.1358 6.1152 0.4114 C 0 0 0 0 0 0 2.4839 9.7337 0.4417 O 0 0 0 0 0 0 1.4034 10.6474 0.2755 C 0 0 0 0 0 0 1.8265 12.0995 0.4019 C 0 0 0 0 0 0 3.1164 12.4546 0.8530 C 0 0 0 0 0 0 3.4754 13.8121 0.9683 C 0 0 0 0 0 0 2.5455 14.8178 0.6364 C 0 0 0 0 0 0 1.2506 14.4771 0.1882 C 0 0 0 0 0 0 0.9018 13.1137 0.0757 C 0 0 0 0 0 0 0.2542 15.5485 -0.1638 C 0 0 0 0 0 0 -0.8835 15.2026 -0.5554 O 0 0 0 0 0 0 -0.0554 3.6544 1.7562 C 0 0 0 0 0 0 -0.1407 4.7727 2.2553 O 0 0 0 0 0 0 -0.8600 2.7035 2.2352 N 0 0 0 0 0 0 -0.9201 1.4002 1.8879 C 0 0 0 0 0 0 -2.0472 0.4552 2.6833 S 0 0 0 0 0 0 -3.6543 -3.5886 -3.3863 H 0 0 0 0 0 0 -2.3503 -3.2249 -4.5149 H 0 0 0 0 0 0 -2.7051 -4.8988 -4.0879 H 0 0 0 0 0 0 -0.6745 -4.0968 -2.8651 H 0 0 0 0 0 0 -1.9837 -4.4619 -1.7319 H 0 0 0 0 0 0 0.0566 -4.0989 -0.6425 H 0 0 0 0 0 0 1.4674 -3.3627 1.2247 H 0 0 0 0 0 0 1.4478 -1.0003 1.9712 H 0 0 0 0 0 0 -1.4620 -0.0822 -1.0916 H 0 0 0 0 0 0 2.3627 3.6993 -0.7122 H 0 0 0 0 0 0 -0.2207 6.0497 -0.2030 H 0 0 0 0 0 0 0.0712 8.4663 -0.0452 H 0 0 0 0 0 0 4.2919 7.9181 0.6887 H 0 0 0 0 0 0 3.9910 5.4671 0.5330 H 0 0 0 0 0 0 0.9535 10.5136 -0.7096 H 0 0 0 0 0 0 0.6352 10.4583 1.0269 H 0 0 0 0 0 0 3.8329 11.6898 1.1115 H 0 0 0 0 0 0 4.4610 14.0870 1.3113 H 0 0 0 0 0 0 2.8106 15.8623 0.7218 H 0 0 0 0 0 0 -0.0917 12.8606 -0.2665 H 0 0 0 0 0 0 -1.4962 2.9990 2.9596 H 0 0 0 0 0 0 0.5957 16.7474 -0.0529 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC02303793 > 10.3317 > 8.94874e-05 > 1 $$$$ ZINC02304594 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.9971 4.3354 -1.3917 C 0 0 0 0 0 0 -8.7472 3.0227 -1.3078 C 0 0 0 0 0 0 -9.0136 2.2745 -2.4719 C 0 0 0 0 0 0 -9.6951 1.0455 -2.3798 C 0 0 0 0 0 0 -10.1013 0.5536 -1.1197 C 0 0 0 0 0 0 -9.8320 1.3051 0.0441 C 0 0 0 0 0 0 -9.1663 2.5386 -0.0537 C 0 0 0 0 0 0 -10.7776 -0.6840 -1.0158 N 0 0 0 0 0 0 -11.9958 -0.9069 -0.4790 C 0 0 0 0 0 0 -12.2870 -2.2159 -0.5149 N 0 0 0 0 0 0 -11.2088 -2.8516 -1.1139 N 0 0 0 0 0 0 -10.3240 -1.8927 -1.3928 C 0 0 0 0 0 0 -8.7800 -2.2153 -2.1769 S 0 0 0 0 0 0 -7.6507 -1.6699 -0.8544 C 0 0 0 0 0 0 -6.6221 -0.6412 -1.3278 C 0 0 0 0 0 0 -6.0602 -0.7906 -2.4143 O 0 0 0 0 0 0 -6.3699 0.3834 -0.5008 N 0 0 0 0 0 0 -5.5341 1.4081 -0.7820 N 0 0 0 0 0 0 -5.3296 2.2197 0.1943 C 0 0 0 0 0 0 -4.5865 3.4823 0.0578 C 0 0 0 0 0 0 -4.1797 3.9481 -1.2147 C 0 0 0 0 0 0 -3.5066 5.1777 -1.3475 C 0 0 0 0 0 0 -3.2313 5.9533 -0.2065 C 0 0 0 0 0 0 -3.6261 5.4953 1.0646 C 0 0 0 0 0 0 -4.3060 4.2659 1.2061 C 0 0 0 0 0 0 -4.6373 3.8166 2.4631 O 0 0 0 0 0 0 -5.6619 4.5583 3.1311 C 0 0 0 0 0 0 -7.0654 4.0969 2.7151 C 0 0 0 0 0 0 -7.3303 2.8758 2.8050 O 0 0 0 0 0 0 -12.9186 0.0833 0.0851 C 0 0 0 0 0 0 -13.0939 1.3534 -0.5071 C 0 0 0 0 0 0 -13.9650 2.2992 0.0680 C 0 0 0 0 0 0 -14.6905 1.9850 1.2433 C 0 0 0 0 0 0 -14.5316 0.7086 1.8169 C 0 0 0 0 0 0 -13.6524 -0.2331 1.2479 C 0 0 0 0 0 0 -15.5589 2.8507 1.8706 O 0 0 0 0 0 0 -15.5423 4.2119 1.4662 C 0 0 0 0 0 0 -7.1543 4.2538 -2.0774 H 0 0 0 0 0 0 -8.6575 5.1305 -1.7356 H 0 0 0 0 0 0 -7.6043 4.6214 -0.4140 H 0 0 0 0 0 0 -8.6835 2.6355 -3.4347 H 0 0 0 0 0 0 -9.8851 0.4761 -3.2779 H 0 0 0 0 0 0 -10.1312 0.9545 1.0217 H 0 0 0 0 0 0 -8.9642 3.1071 0.8456 H 0 0 0 0 0 0 -7.1116 -2.5425 -0.4875 H 0 0 0 0 0 0 -8.2137 -1.2778 -0.0075 H 0 0 0 0 0 0 -6.8657 0.4822 0.3767 H 0 0 0 0 0 0 -5.7280 1.9831 1.1812 H 0 0 0 0 0 0 -4.3974 3.3645 -2.0978 H 0 0 0 0 0 0 -3.2082 5.5249 -2.3256 H 0 0 0 0 0 0 -2.7171 6.8978 -0.3031 H 0 0 0 0 0 0 -3.4044 6.0854 1.9409 H 0 0 0 0 0 0 -5.5605 4.3910 4.2029 H 0 0 0 0 0 0 -5.5613 5.6328 2.9739 H 0 0 0 0 0 0 -12.5519 1.6171 -1.4031 H 0 0 0 0 0 0 -14.0553 3.2612 -0.4121 H 0 0 0 0 0 0 -15.0810 0.4554 2.7114 H 0 0 0 0 0 0 -13.5345 -1.2029 1.7098 H 0 0 0 0 0 0 -16.1892 4.7909 2.1250 H 0 0 0 0 0 0 -14.5394 4.6370 1.5323 H 0 0 0 0 0 0 -15.9183 4.3289 0.4492 H 0 0 0 0 0 0 -7.8506 4.9689 2.2845 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 26 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 28 29 2 0 0 0 28 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02304594 > 28.2529 > 5.08148e-05 > 1 $$$$ ZINC02307754 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.0600 6.8624 4.8207 C 0 0 0 0 0 0 -1.6375 6.8377 3.3473 C 0 0 0 0 0 0 -0.7850 5.6095 3.0001 C 0 0 0 0 0 0 -0.3296 5.6100 1.5344 C 0 0 0 0 0 0 0.4862 4.4380 1.2529 N 0 0 0 0 0 0 1.3492 4.3289 0.2360 C 0 0 0 0 0 0 1.5113 5.2472 -0.5653 O 0 0 0 0 0 0 2.1568 3.0809 0.1768 C 0 0 0 0 0 0 1.7556 1.8039 0.6707 C 0 0 0 0 0 0 2.7323 0.8179 0.3903 C 0 0 0 0 0 0 2.6457 -0.4974 0.7354 N 0 0 0 0 0 0 1.5045 -0.8152 1.3936 C 0 0 0 0 0 0 1.2974 -2.1498 1.8002 C 0 0 0 0 0 0 0.1304 -2.5316 2.4865 C 0 0 0 0 0 0 -0.8531 -1.5713 2.7764 C 0 0 0 0 0 0 -0.6629 -0.2354 2.3787 C 0 0 0 0 0 0 0.5011 0.1657 1.6901 C 0 0 0 0 0 0 0.6355 1.4696 1.3304 N 0 0 0 0 0 0 3.7508 1.4793 -0.2844 N 0 0 0 0 0 0 3.3934 2.8336 -0.3809 C 0 0 0 0 0 0 4.2128 3.7771 -1.0033 N 0 0 0 0 0 0 5.3869 4.7040 -0.1540 S 0 0 0 0 0 0 6.1850 3.7166 0.5882 O 0 0 0 0 0 0 6.0020 5.5708 -1.1681 O 0 0 0 0 0 0 4.4334 5.6900 0.9978 C 0 0 0 0 0 0 3.9282 6.9412 0.5948 C 0 0 0 0 0 0 3.1483 7.6994 1.4921 C 0 0 0 0 0 0 2.8813 7.2052 2.7850 C 0 0 0 0 0 0 3.3971 5.9562 3.1869 C 0 0 0 0 0 0 4.1769 5.1951 2.2922 C 0 0 0 0 0 0 1.9151 8.1256 3.8762 Cl 0 0 0 0 0 0 4.9891 0.8621 -0.7453 C 0 0 0 0 0 0 5.2587 1.1453 -2.2144 C 0 0 0 0 0 0 4.3917 0.6356 -3.2038 C 0 0 0 0 0 0 4.6252 0.9213 -4.5629 C 0 0 0 0 0 0 5.7254 1.7170 -4.9368 C 0 0 0 0 0 0 6.5945 2.2246 -3.9520 C 0 0 0 0 0 0 6.3644 1.9367 -2.5932 C 0 0 0 0 0 0 -2.6640 7.7441 5.0369 H 0 0 0 0 0 0 -2.6516 5.9836 5.0790 H 0 0 0 0 0 0 -1.1910 6.8887 5.4793 H 0 0 0 0 0 0 -1.0786 7.7472 3.1214 H 0 0 0 0 0 0 -2.5265 6.8589 2.7155 H 0 0 0 0 0 0 -1.3543 4.7026 3.2088 H 0 0 0 0 0 0 0.0903 5.5847 3.6510 H 0 0 0 0 0 0 0.2367 6.5197 1.3241 H 0 0 0 0 0 0 -1.1899 5.6105 0.8635 H 0 0 0 0 0 0 0.3631 3.6118 1.8237 H 0 0 0 0 0 0 2.0501 -2.8923 1.5794 H 0 0 0 0 0 0 -0.0079 -3.5601 2.7880 H 0 0 0 0 0 0 -1.7530 -1.8569 3.3022 H 0 0 0 0 0 0 -1.4242 0.4969 2.6037 H 0 0 0 0 0 0 4.6572 3.4164 -1.8370 H 0 0 0 0 0 0 4.1226 7.2970 -0.4067 H 0 0 0 0 0 0 2.7455 8.6530 1.1840 H 0 0 0 0 0 0 3.1896 5.5828 4.1789 H 0 0 0 0 0 0 4.5723 4.2333 2.5847 H 0 0 0 0 0 0 5.8080 1.2230 -0.1230 H 0 0 0 0 0 0 4.9366 -0.2170 -0.5980 H 0 0 0 0 0 0 3.5412 0.0310 -2.9210 H 0 0 0 0 0 0 3.9579 0.5333 -5.3191 H 0 0 0 0 0 0 5.9023 1.9395 -5.9794 H 0 0 0 0 0 0 7.4370 2.8382 -4.2380 H 0 0 0 0 0 0 7.0337 2.3383 -1.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 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 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 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 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02307754 > 38.8701 > 0.000101715 > 1 $$$$ ZINC02308120 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -5.9587 -8.5403 0.9427 C 0 0 0 0 0 0 -4.5816 -8.6058 0.6059 O 0 0 0 0 0 0 -3.9298 -7.4392 0.2638 C 0 0 0 0 0 0 -4.5542 -6.1672 0.2537 C 0 0 0 0 0 0 -3.8279 -5.0166 -0.1026 C 0 0 0 0 0 0 -2.4652 -5.1150 -0.4490 C 0 0 0 0 0 0 -1.8438 -6.3801 -0.4489 C 0 0 0 0 0 0 -2.5659 -7.5466 -0.0944 C 0 0 0 0 0 0 -2.0094 -8.8089 -0.0715 O 0 0 0 0 0 0 -0.6710 -8.9673 -0.5176 C 0 0 0 0 0 0 -1.6838 -3.9306 -0.8055 C 0 0 0 0 0 0 -0.8228 -3.9128 -1.8323 N 0 0 0 0 0 0 -0.2623 -2.6434 -1.8635 N 0 0 0 0 0 0 -0.8099 -1.9731 -0.8473 C 0 0 0 0 0 0 -1.6883 -2.7373 -0.1799 N 0 0 0 0 0 0 -2.4249 -2.3741 0.9693 C 0 0 0 0 0 0 -2.1612 -3.0042 2.2047 C 0 0 0 0 0 0 -2.9070 -2.6550 3.3471 C 0 0 0 0 0 0 -3.9159 -1.6761 3.2588 C 0 0 0 0 0 0 -4.1805 -1.0455 2.0274 C 0 0 0 0 0 0 -3.4374 -1.3939 0.8829 C 0 0 0 0 0 0 -0.4254 -0.3089 -0.4003 S 0 0 0 0 0 0 0.6556 0.1247 -1.8087 C 0 0 0 0 0 0 1.1772 1.5615 -1.7954 C 0 0 0 0 0 0 1.7174 2.0189 -2.8004 O 0 0 0 0 0 0 1.0152 2.2606 -0.6616 N 0 0 0 0 0 0 1.4285 3.5375 -0.4814 N 0 0 0 0 0 0 1.1391 4.0984 0.6373 C 0 0 0 0 0 0 1.5252 5.4822 0.9909 C 0 0 0 0 0 0 1.8007 5.6918 2.3618 C 0 0 0 0 0 0 2.2005 6.9499 2.8428 C 0 0 0 0 0 0 2.3255 8.0281 1.9540 C 0 0 0 0 0 0 2.0396 7.8543 0.5861 C 0 0 0 0 0 0 1.6299 6.5851 0.0843 C 0 0 0 0 0 0 1.3259 6.4915 -1.3000 C 0 0 0 0 0 0 1.4479 7.6048 -2.1527 C 0 0 0 0 0 0 1.8695 8.8432 -1.6418 C 0 0 0 0 0 0 2.1616 8.9667 -0.2731 C 0 0 0 0 0 0 -6.3190 -9.5426 1.1739 H 0 0 0 0 0 0 -6.1246 -7.9196 1.8241 H 0 0 0 0 0 0 -6.5549 -8.1597 0.1123 H 0 0 0 0 0 0 -5.5938 -6.0469 0.5154 H 0 0 0 0 0 0 -4.3253 -4.0580 -0.1107 H 0 0 0 0 0 0 -0.8015 -6.4282 -0.7253 H 0 0 0 0 0 0 -0.4036 -10.0233 -0.4814 H 0 0 0 0 0 0 -0.5509 -8.6327 -1.5490 H 0 0 0 0 0 0 0.0288 -8.4288 0.1226 H 0 0 0 0 0 0 -1.3910 -3.7589 2.2802 H 0 0 0 0 0 0 -2.7054 -3.1396 4.2917 H 0 0 0 0 0 0 -4.4873 -1.4088 4.1367 H 0 0 0 0 0 0 -4.9543 -0.2941 1.9606 H 0 0 0 0 0 0 -3.6468 -0.9065 -0.0589 H 0 0 0 0 0 0 0.1098 -0.0308 -2.7400 H 0 0 0 0 0 0 1.5146 -0.5467 -1.8264 H 0 0 0 0 0 0 0.5371 1.8188 0.1107 H 0 0 0 0 0 0 0.6024 3.5294 1.3985 H 0 0 0 0 0 0 1.7233 4.8737 3.0638 H 0 0 0 0 0 0 2.4166 7.0865 3.8925 H 0 0 0 0 0 0 2.6362 8.9927 2.3290 H 0 0 0 0 0 0 0.9886 5.5719 -1.7501 H 0 0 0 0 0 0 1.2168 7.5031 -3.2034 H 0 0 0 0 0 0 1.9645 9.6966 -2.2974 H 0 0 0 0 0 0 2.4782 9.9241 0.1146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 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 22 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 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02308120 > 44.8232 > 7.57062e-05 > 1 $$$$ ZINC02308275 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.3685 9.9797 -2.5235 C 0 0 0 0 0 0 -0.3498 8.5968 -3.1854 C 0 0 0 0 0 0 0.1077 7.4912 -2.2239 C 0 0 0 0 0 0 0.1334 6.1067 -2.8874 C 0 0 0 0 0 0 0.5793 5.1020 -1.9366 N 0 0 0 0 0 0 0.9279 3.8495 -2.2482 C 0 0 0 0 0 0 0.8700 3.4351 -3.4046 O 0 0 0 0 0 0 1.3781 2.9897 -1.1231 C 0 0 0 0 0 0 0.9746 1.6393 -0.9101 C 0 0 0 0 0 0 1.6338 1.0794 0.2125 C 0 0 0 0 0 0 1.4581 -0.1878 0.6820 N 0 0 0 0 0 0 0.5652 -0.9135 -0.0353 C 0 0 0 0 0 0 0.2971 -2.2438 0.3497 C 0 0 0 0 0 0 -0.6198 -3.0397 -0.3610 C 0 0 0 0 0 0 -1.2858 -2.5069 -1.4774 C 0 0 0 0 0 0 -1.0307 -1.1819 -1.8751 C 0 0 0 0 0 0 -0.1151 -0.3696 -1.1744 C 0 0 0 0 0 0 0.0929 0.9027 -1.6000 N 0 0 0 0 0 0 2.4718 2.0763 0.6972 N 0 0 0 0 0 0 2.2837 3.2148 -0.1053 C 0 0 0 0 0 0 3.0187 4.3430 0.0885 N 0 0 0 0 0 0 2.5694 5.5098 0.5697 C 0 0 0 0 0 0 1.3712 5.7657 0.6955 O 0 0 0 0 0 0 3.6647 6.4114 0.8739 C 0 0 0 0 0 0 3.4217 7.6341 1.3853 C 0 0 0 0 0 0 4.4326 8.6430 1.7476 C 0 0 0 0 0 0 5.8229 8.4119 1.6192 C 0 0 0 0 0 0 6.7505 9.4096 1.9782 C 0 0 0 0 0 0 6.3005 10.6492 2.4688 C 0 0 0 0 0 0 4.9204 10.8896 2.5995 C 0 0 0 0 0 0 3.9941 9.8913 2.2403 C 0 0 0 0 0 0 3.3341 1.9396 1.8688 C 0 0 0 0 0 0 4.7383 2.4840 1.6411 C 0 0 0 0 0 0 5.5376 1.9719 0.5969 C 0 0 0 0 0 0 6.8169 2.5093 0.3570 C 0 0 0 0 0 0 7.3039 3.5575 1.1617 C 0 0 0 0 0 0 6.5133 4.0656 2.2103 C 0 0 0 0 0 0 5.2342 3.5283 2.4517 C 0 0 0 0 0 0 -0.6966 10.7442 -3.2285 H 0 0 0 0 0 0 -1.0490 10.0009 -1.6716 H 0 0 0 0 0 0 0.6231 10.2611 -2.1674 H 0 0 0 0 0 0 0.3096 8.6226 -4.0541 H 0 0 0 0 0 0 -1.3466 8.3643 -3.5629 H 0 0 0 0 0 0 -0.5545 7.4673 -1.3568 H 0 0 0 0 0 0 1.1024 7.7303 -1.8441 H 0 0 0 0 0 0 0.8005 6.1149 -3.7516 H 0 0 0 0 0 0 -0.8587 5.8349 -3.2517 H 0 0 0 0 0 0 0.6518 5.3690 -0.9576 H 0 0 0 0 0 0 0.8066 -2.6584 1.2068 H 0 0 0 0 0 0 -0.8100 -4.0565 -0.0489 H 0 0 0 0 0 0 -1.9914 -3.1104 -2.0302 H 0 0 0 0 0 0 -1.5435 -0.7749 -2.7343 H 0 0 0 0 0 0 4.0211 4.2141 0.1176 H 0 0 0 0 0 0 4.6778 6.0917 0.6872 H 0 0 0 0 0 0 2.3932 7.9240 1.5580 H 0 0 0 0 0 0 6.2026 7.4737 1.2468 H 0 0 0 0 0 0 7.8098 9.2235 1.8758 H 0 0 0 0 0 0 7.0121 11.4147 2.7434 H 0 0 0 0 0 0 4.5705 11.8403 2.9749 H 0 0 0 0 0 0 2.9376 10.0921 2.3459 H 0 0 0 0 0 0 2.8523 2.4498 2.7032 H 0 0 0 0 0 0 3.4091 0.8867 2.1433 H 0 0 0 0 0 0 5.1657 1.1716 -0.0287 H 0 0 0 0 0 0 7.4257 2.1157 -0.4448 H 0 0 0 0 0 0 8.2874 3.9664 0.9785 H 0 0 0 0 0 0 6.8894 4.8661 2.8320 H 0 0 0 0 0 0 4.6332 3.9303 3.2557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 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 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 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 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC02308275 > 50.4106 > 7.49549e-05 > 1 $$$$ ZINC02308579 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.5641 6.2700 0.0588 C 0 0 0 0 0 0 -7.1174 6.0629 -0.3930 C 0 0 0 0 0 0 -6.7128 4.7570 -0.0098 O 0 0 0 0 0 0 -5.4337 4.3508 -0.3218 C 0 0 0 0 0 0 -5.0677 3.0479 0.0696 C 0 0 0 0 0 0 -3.7827 2.5439 -0.2057 C 0 0 0 0 0 0 -2.8398 3.3454 -0.8863 C 0 0 0 0 0 0 -3.1958 4.6551 -1.2779 C 0 0 0 0 0 0 -4.4830 5.1538 -0.9998 C 0 0 0 0 0 0 -1.5280 2.8399 -1.1635 N 0 0 0 0 0 0 -0.5788 3.0533 -0.2008 C 0 0 0 0 0 0 -0.8598 3.6668 0.8354 O 0 0 0 0 0 0 0.7770 2.5259 -0.4337 C 0 0 0 0 0 0 1.7229 2.6906 0.5291 C 0 0 0 0 0 0 3.1079 2.1954 0.5930 C 0 0 0 0 0 0 3.4221 0.8293 0.4297 C 0 0 0 0 0 0 4.7544 0.3828 0.5259 C 0 0 0 0 0 0 5.7995 1.2986 0.8009 C 0 0 0 0 0 0 5.4778 2.6581 0.9771 C 0 0 0 0 0 0 4.1459 3.1040 0.8794 C 0 0 0 0 0 0 7.1279 0.9532 0.9153 O 0 0 0 0 0 0 7.4850 -0.4164 0.7522 C 0 0 0 0 0 0 8.9737 -0.6670 0.9094 C 0 0 0 0 0 0 9.8954 0.3989 0.9964 C 0 0 0 0 0 0 11.2722 0.1325 1.1328 C 0 0 0 0 0 0 11.7313 -1.1992 1.1793 C 0 0 0 0 0 0 10.8210 -2.2747 1.0890 C 0 0 0 0 0 0 9.4437 -1.9963 0.9533 C 0 0 0 0 0 0 11.3082 -3.6979 1.1351 C 0 0 0 0 0 0 10.4673 -4.6214 1.0500 O 0 0 0 0 0 0 1.0237 1.8833 -1.7310 C 0 0 0 0 0 0 2.1042 1.4618 -2.1331 O 0 0 0 0 0 0 -0.0270 1.7591 -2.5447 N 0 0 0 0 0 0 -1.2938 2.1840 -2.3517 C 0 0 0 0 0 0 -2.3923 1.8709 -3.5729 S 0 0 0 0 0 0 -9.2246 5.5361 -0.4032 H 0 0 0 0 0 0 -8.6524 6.1662 1.1404 H 0 0 0 0 0 0 -8.9208 7.2629 -0.2144 H 0 0 0 0 0 0 -6.4766 6.8126 0.0738 H 0 0 0 0 0 0 -7.0510 6.1800 -1.4758 H 0 0 0 0 0 0 -5.7846 2.4287 0.5883 H 0 0 0 0 0 0 -3.5279 1.5418 0.1063 H 0 0 0 0 0 0 -2.4846 5.2824 -1.7946 H 0 0 0 0 0 0 -4.7152 6.1579 -1.3179 H 0 0 0 0 0 0 1.4307 3.1954 1.4399 H 0 0 0 0 0 0 2.6431 0.1105 0.2249 H 0 0 0 0 0 0 4.9485 -0.6695 0.3853 H 0 0 0 0 0 0 6.2670 3.3634 1.1920 H 0 0 0 0 0 0 3.9277 4.1518 1.0234 H 0 0 0 0 0 0 6.9626 -1.0259 1.4915 H 0 0 0 0 0 0 7.1925 -0.7632 -0.2401 H 0 0 0 0 0 0 9.5513 1.4213 0.9589 H 0 0 0 0 0 0 11.9794 0.9448 1.2012 H 0 0 0 0 0 0 12.7855 -1.4145 1.2832 H 0 0 0 0 0 0 8.7531 -2.8247 0.8832 H 0 0 0 0 0 0 0.1574 1.2980 -3.4223 H 0 0 0 0 0 0 12.5356 -3.9098 1.2560 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC02308579 > 5.55992 > 0.000113314 > 1 $$$$ ZINC02311684 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.1699 1.6045 2.1821 C 0 0 0 0 0 0 2.9580 0.8707 3.1077 O 0 0 0 0 0 0 2.8992 -0.5071 3.0694 C 0 0 0 0 0 0 1.9592 -1.2290 2.2977 C 0 0 0 0 0 0 1.9665 -2.6393 2.2877 C 0 0 0 0 0 0 2.9017 -3.3351 3.0803 C 0 0 0 0 0 0 3.8412 -2.6344 3.8738 C 0 0 0 0 0 0 3.8298 -1.2206 3.8572 C 0 0 0 0 0 0 4.7475 -0.5238 4.5990 O 0 0 0 0 0 0 4.3503 -0.3412 5.9470 C 0 0 0 0 0 0 4.7847 -3.2526 4.6687 O 0 0 0 0 0 0 4.7903 -4.6709 4.7331 C 0 0 0 0 0 0 1.0244 -3.3939 1.4607 C 0 0 0 0 0 0 0.4180 -4.5095 1.8890 N 0 0 0 0 0 0 -0.3844 -4.9553 0.8479 N 0 0 0 0 0 0 -0.2082 -4.0882 -0.1515 C 0 0 0 0 0 0 0.6502 -3.1168 0.1955 N 0 0 0 0 0 0 1.0959 -2.0506 -0.6171 C 0 0 0 0 0 0 0.1982 -1.0318 -1.0045 C 0 0 0 0 0 0 0.6521 0.0475 -1.7870 C 0 0 0 0 0 0 2.0024 0.1128 -2.1824 C 0 0 0 0 0 0 2.8994 -0.9027 -1.7979 C 0 0 0 0 0 0 2.4480 -1.9844 -1.0173 C 0 0 0 0 0 0 -0.9703 -4.1975 -1.7404 S 0 0 0 0 0 0 -2.1129 -5.5864 -1.4153 C 0 0 0 0 0 0 -3.0077 -5.9657 -2.5952 C 0 0 0 0 0 0 -3.9521 -6.7313 -2.4180 O 0 0 0 0 0 0 -2.7031 -5.4354 -3.7888 N 0 0 0 0 0 0 -3.3909 -5.6712 -4.9323 N 0 0 0 0 0 0 -2.9785 -5.0785 -5.9921 C 0 0 0 0 0 0 -3.6095 -5.2318 -7.2772 C 0 0 0 0 0 0 -3.1278 -4.5830 -8.3538 C 0 0 0 0 0 0 -3.6356 -4.6289 -9.6867 C 0 0 0 0 0 0 -3.2413 -4.0272 -10.8497 C 0 0 0 0 0 0 -4.1467 -4.4620 -11.8576 C 0 0 0 0 0 0 -5.0284 -5.2986 -11.2349 C 0 0 0 0 0 0 -4.7301 -5.4102 -9.9123 O 0 0 0 0 0 0 2.3767 1.3057 1.1531 H 0 0 0 0 0 0 1.1050 1.4872 2.3862 H 0 0 0 0 0 0 2.4065 2.6647 2.2709 H 0 0 0 0 0 0 1.2211 -0.7136 1.7050 H 0 0 0 0 0 0 2.8790 -4.4143 3.0589 H 0 0 0 0 0 0 5.1081 0.2369 6.4754 H 0 0 0 0 0 0 3.4078 0.2048 6.0086 H 0 0 0 0 0 0 4.2359 -1.2952 6.4632 H 0 0 0 0 0 0 5.5749 -4.9959 5.4162 H 0 0 0 0 0 0 3.8432 -5.0575 5.1119 H 0 0 0 0 0 0 4.9990 -5.1135 3.7582 H 0 0 0 0 0 0 -0.8385 -1.0727 -0.7011 H 0 0 0 0 0 0 -0.0355 0.8268 -2.0834 H 0 0 0 0 0 0 2.3511 0.9424 -2.7815 H 0 0 0 0 0 0 3.9360 -0.8507 -2.0995 H 0 0 0 0 0 0 3.1451 -2.7557 -0.7209 H 0 0 0 0 0 0 -1.5396 -6.4685 -1.1285 H 0 0 0 0 0 0 -2.7532 -5.3333 -0.5694 H 0 0 0 0 0 0 -1.9162 -4.8048 -3.8457 H 0 0 0 0 0 0 -2.1130 -4.4133 -5.9826 H 0 0 0 0 0 0 -4.4741 -5.8754 -7.3611 H 0 0 0 0 0 0 -2.2616 -3.9468 -8.2378 H 0 0 0 0 0 0 -2.4031 -3.3556 -10.9621 H 0 0 0 0 0 0 -4.1531 -4.1974 -12.9050 H 0 0 0 0 0 0 -5.8844 -5.8707 -11.5630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 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 24 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 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 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 M END > ZINC02311684 > 22.5917 > 7.20822e-05 > 1 $$$$ ZINC02312955 3D Structure written by MMmdl. 69 75 0 0 1 0 999 V2000 -3.7378 -0.1918 1.5510 C 0 0 0 0 0 0 -3.5690 -0.7643 2.8265 C 0 0 0 0 0 0 -2.6465 -0.2072 3.7331 C 0 0 0 0 0 0 -1.8881 0.9242 3.3661 C 0 0 0 0 0 0 -2.0611 1.4965 2.0881 C 0 0 0 0 0 0 -2.9839 0.9390 1.1823 C 0 0 0 0 0 0 -0.8758 1.5107 4.3362 C 0 0 0 0 0 0 0.3238 0.5738 4.6387 C 0 0 2 0 0 0 -0.0828 -0.3068 5.1371 H 0 0 0 0 0 0 1.3237 1.2243 5.6125 C 0 0 0 0 0 0 2.5296 1.3630 5.3967 O 0 0 0 0 0 0 0.7158 1.5882 6.7391 O 0 0 0 0 0 0 1.4811 2.2050 7.7642 C 0 0 0 0 0 0 0.5836 2.6118 8.9393 C 0 0 0 0 0 0 -0.6300 2.3986 8.8901 O 0 0 0 0 0 0 1.2419 3.2627 10.1111 C 0 0 0 0 0 0 2.6343 3.5127 10.1558 C 0 0 0 0 0 0 3.2131 4.1302 11.2822 C 0 0 0 0 0 0 2.4262 4.5131 12.3901 C 0 0 0 0 0 0 1.0381 4.2619 12.3408 C 0 0 0 0 0 0 0.4521 3.6462 11.2179 C 0 0 0 0 0 0 3.0382 5.1578 13.5677 C 0 0 0 0 0 0 2.6467 4.7956 14.8767 C 0 0 0 0 0 0 3.2296 5.4085 16.0031 C 0 0 0 0 0 0 4.2160 6.3975 15.8346 C 0 0 0 0 0 0 4.6162 6.7699 14.5383 C 0 0 0 0 0 0 4.0306 6.1528 13.4155 C 0 0 0 0 0 0 1.0205 0.1319 3.4142 N 0 0 0 0 0 0 1.4554 0.9157 2.4138 C 0 0 0 0 0 0 1.3334 2.1384 2.3362 O 0 0 0 0 0 0 2.1652 0.1032 1.3315 C 0 0 1 0 0 0 1.5813 0.1761 0.4136 H 0 0 0 0 0 0 3.6521 0.5186 1.0737 C 0 0 1 0 0 0 3.7504 1.5395 0.7019 H 0 0 0 0 0 0 4.4221 0.3184 2.3800 C 0 0 0 0 0 0 4.3756 -0.9302 2.8755 C 0 0 0 0 0 0 3.5603 -1.9202 2.0422 C 0 0 1 0 0 0 3.5820 -2.9222 2.4733 H 0 0 0 0 0 0 2.1107 -1.3452 1.9066 C 0 0 1 0 0 0 1.5001 -1.9889 1.2727 H 0 0 0 0 0 0 1.3762 -1.1448 3.2314 C 0 0 0 0 0 0 1.1643 -2.0720 4.0133 O 0 0 0 0 0 0 4.1235 -1.9203 0.6094 C 0 0 1 0 0 0 3.6963 -2.6806 -0.0424 H 0 0 0 0 0 0 4.1769 -0.4997 0.0453 C 0 0 2 0 0 0 3.7833 -0.3671 -0.9611 H 0 0 0 0 0 0 5.4470 -1.3209 0.1708 C 0 0 0 0 0 0 -4.4473 -0.6186 0.8569 H 0 0 0 0 0 0 -4.1478 -1.6312 3.1110 H 0 0 0 0 0 0 -2.5210 -0.6541 4.7091 H 0 0 0 0 0 0 -1.4822 2.3622 1.7966 H 0 0 0 0 0 0 -3.1141 1.3807 0.2049 H 0 0 0 0 0 0 -1.4131 1.7232 5.2619 H 0 0 0 0 0 0 -0.5394 2.4849 3.9797 H 0 0 0 0 0 0 2.2471 1.5136 8.1175 H 0 0 0 0 0 0 1.9788 3.0929 7.3719 H 0 0 0 0 0 0 3.2861 3.2396 9.3394 H 0 0 0 0 0 0 4.2797 4.3027 11.2986 H 0 0 0 0 0 0 0.4081 4.5525 13.1692 H 0 0 0 0 0 0 -0.6153 3.4707 11.2112 H 0 0 0 0 0 0 1.8968 4.0318 15.0229 H 0 0 0 0 0 0 2.9201 5.1176 16.9965 H 0 0 0 0 0 0 4.6639 6.8694 16.6974 H 0 0 0 0 0 0 5.3710 7.5310 14.4037 H 0 0 0 0 0 0 4.3417 6.4570 12.4268 H 0 0 0 0 0 0 4.9442 1.1388 2.8523 H 0 0 0 0 0 0 4.8576 -1.2358 3.7935 H 0 0 0 0 0 0 6.1831 -1.0491 0.9243 H 0 0 0 0 0 0 5.8781 -1.7035 -0.7521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 48 1 0 0 0 2 3 2 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 50 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 51 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 53 1 0 0 0 7 54 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 28 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 55 1 0 0 0 13 56 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 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 21 60 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 64 1 0 0 0 27 65 1 0 0 0 28 41 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 39 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 45 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 43 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 42 2 0 0 0 43 44 1 0 0 0 43 47 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 47 68 1 0 0 0 47 69 1 0 0 0 M END > ZINC02312955 > 8_R_28_10_7_9 > 31_S_29_39_33_32 > 33_S_31_45_35_34 > 37_R_39_43_36_38 > 39_R_41_31_37_40 > 43_R_37_45_47_44 > 45_S_33_43_47_46 > 48.3815 > 6.94571e-05 > 1 > 8_R_28_10_7_9 > 31_S_29_39_33_32 > 33_S_31_45_35_34 > 37_R_39_43_36_38 > 39_R_41_31_37_40 > 43_R_37_45_47_44 > 45_S_33_43_47_46 $$$$ ZINC02313139 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.7651 10.7398 -3.4690 C 0 0 0 0 0 0 -0.3623 9.6731 -2.6265 O 0 0 0 0 0 0 -0.3575 8.4225 -3.2927 C 0 0 0 0 0 0 0.0893 7.3466 -2.2970 C 0 0 0 0 0 0 0.1317 5.9454 -2.9239 C 0 0 0 0 0 0 0.5675 4.9568 -1.9479 N 0 0 0 0 0 0 0.9232 3.7007 -2.2459 C 0 0 0 0 0 0 0.8868 3.2722 -3.3969 O 0 0 0 0 0 0 1.3696 2.8744 -1.0996 C 0 0 0 0 0 0 0.9820 1.5315 -0.8301 C 0 0 0 0 0 0 1.6053 1.0505 0.3490 C 0 0 0 0 0 0 1.4383 -0.1954 0.8754 N 0 0 0 0 0 0 0.5898 -0.9776 0.1641 C 0 0 0 0 0 0 0.3351 -2.2918 0.6088 C 0 0 0 0 0 0 -0.5370 -3.1444 -0.0923 C 0 0 0 0 0 0 -1.1707 -2.6861 -1.2594 C 0 0 0 0 0 0 -0.9282 -1.3782 -1.7171 C 0 0 0 0 0 0 -0.0572 -0.5095 -1.0271 C 0 0 0 0 0 0 0.1411 0.7430 -1.5127 N 0 0 0 0 0 0 2.4003 2.0943 0.8126 N 0 0 0 0 0 0 2.2304 3.1770 -0.0699 C 0 0 0 0 0 0 2.9030 4.3552 0.0301 N 0 0 0 0 0 0 2.8226 5.2375 1.0354 C 0 0 0 0 0 0 2.0314 5.1343 1.9712 O 0 0 0 0 0 0 3.6984 6.4453 0.8839 C 0 0 0 0 0 0 5.0031 6.3340 0.3473 C 0 0 0 0 0 0 5.8182 7.4757 0.2185 C 0 0 0 0 0 0 5.3393 8.7339 0.6308 C 0 0 0 0 0 0 4.0485 8.8494 1.1810 C 0 0 0 0 0 0 3.2338 7.7077 1.3127 C 0 0 0 0 0 0 3.2456 2.0338 2.0007 C 0 0 0 0 0 0 4.7107 2.2957 1.6796 C 0 0 0 0 0 0 5.3678 1.5404 0.6843 C 0 0 0 0 0 0 6.7173 1.7981 0.3749 C 0 0 0 0 0 0 7.4175 2.8083 1.0622 C 0 0 0 0 0 0 6.7690 3.5582 2.0621 C 0 0 0 0 0 0 5.4196 3.3008 2.3721 C 0 0 0 0 0 0 -0.7510 11.6746 -2.9085 H 0 0 0 0 0 0 -0.0908 10.8483 -4.3195 H 0 0 0 0 0 0 -1.7786 10.5877 -3.8425 H 0 0 0 0 0 0 0.3233 8.4535 -4.1451 H 0 0 0 0 0 0 -1.3551 8.1944 -3.6720 H 0 0 0 0 0 0 -0.5896 7.3502 -1.4432 H 0 0 0 0 0 0 1.0754 7.6088 -1.9108 H 0 0 0 0 0 0 0.8100 5.9396 -3.7797 H 0 0 0 0 0 0 -0.8539 5.6635 -3.2985 H 0 0 0 0 0 0 0.5783 5.2189 -0.9737 H 0 0 0 0 0 0 0.8198 -2.6488 1.5054 H 0 0 0 0 0 0 -0.7176 -4.1476 0.2663 H 0 0 0 0 0 0 -1.8418 -3.3338 -1.8050 H 0 0 0 0 0 0 -1.4162 -1.0291 -2.6154 H 0 0 0 0 0 0 3.4905 4.6229 -0.7454 H 0 0 0 0 0 0 5.3960 5.3724 0.0464 H 0 0 0 0 0 0 6.8142 7.3856 -0.1909 H 0 0 0 0 0 0 5.9648 9.6096 0.5331 H 0 0 0 0 0 0 3.6831 9.8131 1.5061 H 0 0 0 0 0 0 2.2459 7.8011 1.7428 H 0 0 0 0 0 0 2.8691 2.7470 2.7336 H 0 0 0 0 0 0 3.1610 1.0478 2.4583 H 0 0 0 0 0 0 4.8346 0.7641 0.1529 H 0 0 0 0 0 0 7.2156 1.2184 -0.3889 H 0 0 0 0 0 0 8.4536 3.0043 0.8260 H 0 0 0 0 0 0 7.3056 4.3323 2.5919 H 0 0 0 0 0 0 4.9288 3.8862 3.1374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 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 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 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 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 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 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02313139 > 61.2987 > 7.02847e-05 > 1 $$$$ ZINC02317874 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.3768 -3.0351 8.3959 C 0 0 0 0 0 0 1.0307 -2.6376 7.2027 O 0 0 0 0 0 0 0.1263 -2.1652 6.2185 C 0 0 0 0 0 0 0.9266 -1.7797 4.9704 C 0 0 0 0 0 0 0.0332 -1.2401 3.8443 C 0 0 0 0 0 0 0.8176 -0.9524 2.6519 N 0 0 0 0 0 0 0.3517 -0.2877 1.5865 C 0 0 0 0 0 0 -0.7691 0.2178 1.5864 O 0 0 0 0 0 0 1.2885 -0.1569 0.4371 C 0 0 0 0 0 0 1.4462 1.0196 -0.3525 C 0 0 0 0 0 0 2.4316 0.8353 -1.3520 C 0 0 0 0 0 0 2.8332 1.7788 -2.2501 N 0 0 0 0 0 0 2.1840 2.9621 -2.1233 C 0 0 0 0 0 0 2.5010 4.0162 -3.0055 C 0 0 0 0 0 0 1.8575 5.2640 -2.9140 C 0 0 0 0 0 0 0.8794 5.4727 -1.9273 C 0 0 0 0 0 0 0.5516 4.4324 -1.0389 C 0 0 0 0 0 0 1.1861 3.1753 -1.1166 C 0 0 0 0 0 0 0.8345 2.2062 -0.2338 N 0 0 0 0 0 0 2.8907 -0.4675 -1.1980 N 0 0 0 0 0 0 2.1743 -1.0523 -0.1380 C 0 0 0 0 0 0 2.4069 -2.3410 0.2472 N 0 0 0 0 0 0 1.4910 -3.3208 0.3630 C 0 0 0 0 0 0 0.2833 -3.1543 0.2179 O 0 0 0 0 0 0 2.0573 -4.6657 0.7126 C 0 0 0 0 0 0 3.0695 -5.2200 -0.1040 C 0 0 0 0 0 0 3.6122 -6.4874 0.1804 C 0 0 0 0 0 0 3.1441 -7.2164 1.2882 C 0 0 0 0 0 0 2.1333 -6.6768 2.1055 C 0 0 0 0 0 0 1.5840 -5.4091 1.8258 C 0 0 0 0 0 0 0.3725 -4.7998 2.9005 Cl 0 0 0 0 0 0 3.9530 -1.0645 -2.0038 C 0 0 0 0 0 0 3.5663 -2.3528 -2.7220 C 0 0 0 0 0 0 4.5707 -3.2979 -3.0250 C 0 0 0 0 0 0 4.2438 -4.4975 -3.6872 C 0 0 0 0 0 0 2.9095 -4.7597 -4.0510 C 0 0 0 0 0 0 1.9050 -3.8161 -3.7648 C 0 0 0 0 0 0 2.2324 -2.6124 -3.1123 C 0 0 0 0 0 0 -0.3260 -3.8484 8.2095 H 0 0 0 0 0 0 1.1137 -3.3875 9.1177 H 0 0 0 0 0 0 -0.1636 -2.2019 8.8472 H 0 0 0 0 0 0 -0.4235 -1.3015 6.5963 H 0 0 0 0 0 0 -0.6011 -2.9408 5.9720 H 0 0 0 0 0 0 1.4773 -2.6540 4.6225 H 0 0 0 0 0 0 1.6707 -1.0296 5.2409 H 0 0 0 0 0 0 -0.4828 -0.3366 4.1756 H 0 0 0 0 0 0 -0.7373 -1.9689 3.5857 H 0 0 0 0 0 0 1.7457 -1.3335 2.5894 H 0 0 0 0 0 0 3.2513 3.8607 -3.7664 H 0 0 0 0 0 0 2.1143 6.0574 -3.6010 H 0 0 0 0 0 0 0.3783 6.4269 -1.8498 H 0 0 0 0 0 0 -0.2022 4.5944 -0.2822 H 0 0 0 0 0 0 3.3626 -2.6594 0.2594 H 0 0 0 0 0 0 3.4158 -4.6835 -0.9740 H 0 0 0 0 0 0 4.3785 -6.9045 -0.4579 H 0 0 0 0 0 0 3.5544 -8.1913 1.5093 H 0 0 0 0 0 0 1.7740 -7.2370 2.9565 H 0 0 0 0 0 0 4.2850 -0.3467 -2.7547 H 0 0 0 0 0 0 4.8061 -1.2453 -1.3499 H 0 0 0 0 0 0 5.5994 -3.1071 -2.7543 H 0 0 0 0 0 0 5.0160 -5.2175 -3.9177 H 0 0 0 0 0 0 2.6556 -5.6806 -4.5564 H 0 0 0 0 0 0 0.8804 -4.0125 -4.0480 H 0 0 0 0 0 0 1.4467 -1.8983 -2.9056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 2 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 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 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 52 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 31 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02317874 > 71.8935 > 6.36549e-05 > 1 $$$$ ZINC02318140 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.3452 -1.5116 1.3140 C 0 0 0 0 0 0 -0.8298 -1.2929 1.1774 C 0 0 0 0 0 0 -0.3887 -1.2511 -0.2125 N 0 0 0 0 0 0 -0.0143 -0.1893 -0.9646 C 0 0 0 0 0 0 0.3826 -0.5388 -2.1924 N 0 0 0 0 0 0 0.2614 -1.9055 -2.2579 N 0 0 0 0 0 0 -0.1899 -2.2804 -1.0615 C 0 0 0 0 0 0 -0.4921 -3.9553 -0.5924 S 0 0 0 0 0 0 -0.0684 -4.7827 -2.1663 C 0 0 0 0 0 0 -0.2300 -6.3030 -2.1566 C 0 0 0 0 0 0 0.0544 -6.9624 -3.1557 O 0 0 0 0 0 0 -0.6872 -6.8795 -1.0393 N 0 0 0 0 0 0 -0.8565 -8.2572 -0.9627 N 0 0 0 0 0 0 -1.2045 -8.9179 0.2049 C 0 0 0 0 0 0 -1.4122 -8.2959 1.3812 C 0 0 0 0 0 0 -1.2774 -10.3860 0.0770 C 0 0 0 0 0 0 -1.8623 -10.9807 -1.0624 C 0 0 0 0 0 0 -1.9413 -12.3819 -1.1809 C 0 0 0 0 0 0 -1.4443 -13.2266 -0.1646 C 0 0 0 0 0 0 -0.8675 -12.6281 0.9769 C 0 0 0 0 0 0 -0.7870 -11.2271 1.0987 C 0 0 0 0 0 0 -1.5273 -14.6943 -0.2911 C 0 0 0 0 0 0 -1.8900 -15.4976 0.8140 C 0 0 0 0 0 0 -1.9705 -16.8991 0.6957 C 0 0 0 0 0 0 -1.6869 -17.5189 -0.5351 C 0 0 0 0 0 0 -1.3239 -16.7334 -1.6445 C 0 0 0 0 0 0 -1.2461 -15.3323 -1.5206 C 0 0 0 0 0 0 0.0037 1.2026 -0.5222 C 0 0 0 0 0 0 1.1887 1.9574 -0.6411 C 0 0 0 0 0 0 1.2280 3.2994 -0.2137 C 0 0 0 0 0 0 0.0739 3.9093 0.3379 C 0 0 0 0 0 0 -1.1090 3.1514 0.4452 C 0 0 0 0 0 0 -1.1490 1.8104 0.0168 C 0 0 0 0 0 0 0.0209 5.2117 0.7824 O 0 0 0 0 0 0 1.1879 6.0109 0.6553 C 0 0 0 0 0 0 -2.9157 -0.7313 0.8116 H 0 0 0 0 0 0 -2.6514 -2.4683 0.8899 H 0 0 0 0 0 0 -2.6412 -1.5114 2.3635 H 0 0 0 0 0 0 -0.2897 -2.0927 1.6856 H 0 0 0 0 0 0 -0.5348 -0.3696 1.6762 H 0 0 0 0 0 0 -0.6949 -4.3817 -2.9637 H 0 0 0 0 0 0 0.9657 -4.5536 -2.4261 H 0 0 0 0 0 0 -0.9241 -6.3445 -0.2164 H 0 0 0 0 0 0 -0.5841 -8.7736 -1.7939 H 0 0 0 0 0 0 -1.6696 -8.8574 2.2676 H 0 0 0 0 0 0 -1.3372 -7.2257 1.4934 H 0 0 0 0 0 0 -2.2692 -10.3632 -1.8500 H 0 0 0 0 0 0 -2.4025 -12.8098 -2.0589 H 0 0 0 0 0 0 -0.4697 -13.2481 1.7667 H 0 0 0 0 0 0 -0.3295 -10.8009 1.9791 H 0 0 0 0 0 0 -2.1198 -15.0357 1.7630 H 0 0 0 0 0 0 -2.2521 -17.4974 1.5499 H 0 0 0 0 0 0 -1.7476 -18.5937 -0.6281 H 0 0 0 0 0 0 -1.1026 -17.2044 -2.5912 H 0 0 0 0 0 0 -0.9570 -14.7436 -2.3790 H 0 0 0 0 0 0 2.0720 1.5021 -1.0664 H 0 0 0 0 0 0 2.1560 3.8392 -0.3229 H 0 0 0 0 0 0 -1.9966 3.6100 0.8563 H 0 0 0 0 0 0 -2.0706 1.2551 0.0941 H 0 0 0 0 0 0 2.0164 5.6017 1.2351 H 0 0 0 0 0 0 1.4907 6.1116 -0.3878 H 0 0 0 0 0 0 0.9821 7.0111 1.0362 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 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 16 1 0 0 0 15 45 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 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02318140 > 8.45271 > 0.000140518 > 1 $$$$ ZINC02318286 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -11.8367 11.4057 -0.0888 C 0 0 0 0 0 0 -10.9463 12.4146 0.3642 O 0 0 0 0 0 0 -9.5941 12.2390 0.1526 C 0 0 0 0 0 0 -9.0286 11.0442 -0.3531 C 0 0 0 0 0 0 -7.6372 10.9316 -0.5489 C 0 0 0 0 0 0 -6.8024 12.0280 -0.2485 C 0 0 0 0 0 0 -7.3423 13.2256 0.2759 C 0 0 0 0 0 0 -8.7381 13.3182 0.4726 C 0 0 0 0 0 0 -9.2641 14.4856 0.9618 O 0 0 0 0 0 0 -9.5127 14.4466 2.3563 C 0 0 0 0 0 0 -6.5794 14.3229 0.6193 O 0 0 0 0 0 0 -5.1670 14.2256 0.5117 C 0 0 0 0 0 0 -7.0833 9.6746 -1.0546 C 0 0 0 0 0 0 -7.6794 8.9561 -2.0160 N 0 0 0 0 0 0 -6.8890 7.8353 -2.2287 N 0 0 0 0 0 0 -5.8670 7.9372 -1.3765 C 0 0 0 0 0 0 -5.9578 9.0571 -0.6427 N 0 0 0 0 0 0 -5.0746 9.4728 0.3782 C 0 0 0 0 0 0 -5.5133 9.5114 1.7193 C 0 0 0 0 0 0 -4.6427 9.9575 2.7323 C 0 0 0 0 0 0 -3.3333 10.3637 2.4091 C 0 0 0 0 0 0 -2.8925 10.3234 1.0720 C 0 0 0 0 0 0 -3.7612 9.8792 0.0565 C 0 0 0 0 0 0 -4.5674 6.7552 -1.1980 S 0 0 0 0 0 0 -5.0110 5.6312 -2.5696 C 0 0 0 0 0 0 -4.0638 4.4458 -2.7563 C 0 0 0 0 0 0 -4.1745 3.7322 -3.7503 O 0 0 0 0 0 0 -3.1453 4.2397 -1.8010 N 0 0 0 0 0 0 -2.2360 3.2353 -1.8142 N 0 0 0 0 0 0 -1.4169 3.1786 -0.8292 C 0 0 0 0 0 0 -0.3975 2.1674 -0.7114 C 0 0 0 0 0 0 0.4301 2.1674 0.3527 C 0 0 0 0 0 0 1.5140 1.2017 0.6064 C 0 0 0 0 0 0 1.8058 0.1375 -0.2786 C 0 0 0 0 0 0 2.8518 -0.7630 0.0038 C 0 0 0 0 0 0 3.6184 -0.6108 1.1739 C 0 0 0 0 0 0 3.3367 0.4443 2.0612 C 0 0 0 0 0 0 2.2905 1.3437 1.7772 C 0 0 0 0 0 0 -11.7245 11.2236 -1.1586 H 0 0 0 0 0 0 -11.6904 10.4718 0.4553 H 0 0 0 0 0 0 -12.8631 11.7291 0.0838 H 0 0 0 0 0 0 -9.6450 10.1931 -0.6003 H 0 0 0 0 0 0 -5.7439 11.9330 -0.4278 H 0 0 0 0 0 0 -9.8961 15.4123 2.6850 H 0 0 0 0 0 0 -10.2538 13.6879 2.6109 H 0 0 0 0 0 0 -8.5970 14.2418 2.9127 H 0 0 0 0 0 0 -4.7733 13.4153 1.1273 H 0 0 0 0 0 0 -4.8560 14.0789 -0.5234 H 0 0 0 0 0 0 -4.7160 15.1540 0.8618 H 0 0 0 0 0 0 -6.5184 9.2070 1.9751 H 0 0 0 0 0 0 -4.9804 9.9900 3.7585 H 0 0 0 0 0 0 -2.6664 10.7059 3.1882 H 0 0 0 0 0 0 -1.8872 10.6343 0.8253 H 0 0 0 0 0 0 -3.4172 9.8549 -0.9680 H 0 0 0 0 0 0 -5.0374 6.1962 -3.5021 H 0 0 0 0 0 0 -6.0151 5.2387 -2.4061 H 0 0 0 0 0 0 -3.1154 4.8793 -1.0197 H 0 0 0 0 0 0 -1.4438 3.9020 -0.0120 H 0 0 0 0 0 0 -0.3285 1.4282 -1.4946 H 0 0 0 0 0 0 0.3155 2.9327 1.1084 H 0 0 0 0 0 0 1.2360 -0.0055 -1.1835 H 0 0 0 0 0 0 3.0648 -1.5718 -0.6800 H 0 0 0 0 0 0 4.4204 -1.3019 1.3898 H 0 0 0 0 0 0 3.9230 0.5642 2.9606 H 0 0 0 0 0 0 2.0878 2.1478 2.4693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02318286 > 30.12 > 9.04744e-05 > 1 $$$$ ZINC02319337 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.4252 3.9956 -2.0118 C 0 0 0 0 0 0 2.1782 2.6779 -1.3071 C 0 0 0 0 0 0 1.0170 2.4997 -0.5286 C 0 0 0 0 0 0 0.7898 1.2764 0.1314 C 0 0 0 0 0 0 1.7131 0.2153 0.0129 C 0 0 0 0 0 0 2.8869 0.4064 -0.7543 C 0 0 0 0 0 0 3.1151 1.6303 -1.4138 C 0 0 0 0 0 0 1.4561 -1.0763 0.7339 C 0 0 0 0 0 0 0.9096 -1.0821 1.8360 O 0 0 0 0 0 0 1.8471 -2.1776 0.0690 N 0 0 0 0 0 0 1.6444 -3.5059 0.4599 C 0 0 0 0 0 0 2.6702 -4.3841 0.3231 C 0 0 0 0 0 0 2.6881 -5.8131 0.5314 C 0 0 0 0 0 0 1.6856 -6.7163 0.2996 C 0 0 0 0 0 0 2.1103 -7.9608 0.7185 N 0 0 0 0 0 0 3.3685 -7.8842 1.2052 N 0 0 0 0 0 0 3.7265 -6.6137 1.0970 C 0 0 0 0 0 0 5.0531 -6.2092 1.5681 C 0 0 0 0 0 0 5.8959 -5.4172 0.7586 C 0 0 0 0 0 0 7.1655 -5.0212 1.2242 C 0 0 0 0 0 0 7.6011 -5.4166 2.5035 C 0 0 0 0 0 0 6.7689 -6.2120 3.3144 C 0 0 0 0 0 0 5.5004 -6.6076 2.8463 C 0 0 0 0 0 0 1.4070 -9.1966 0.6977 C 0 0 0 0 0 0 0.0287 -9.2377 0.3796 C 0 0 0 0 0 0 -0.6674 -10.4626 0.3704 C 0 0 0 0 0 0 0.0051 -11.6597 0.6787 C 0 0 0 0 0 0 1.3754 -11.6312 0.9972 C 0 0 0 0 0 0 2.0719 -10.4069 1.0072 C 0 0 0 0 0 0 0.3245 -3.8938 0.9596 C 0 0 0 0 0 0 -0.7319 -3.7007 0.3633 O 0 0 0 0 0 0 0.3914 -4.4941 2.1506 N 0 0 0 0 0 0 -0.7194 -5.0346 2.9164 C 0 0 0 0 0 0 -0.3663 -6.4564 3.3652 C 0 0 0 0 0 0 0.9272 -6.4302 3.9526 O 0 0 0 0 0 0 1.3732 -7.7140 4.3562 C 0 0 0 0 0 0 2.9655 4.6774 -1.3547 H 0 0 0 0 0 0 3.0149 3.8501 -2.9172 H 0 0 0 0 0 0 1.4838 4.4666 -2.2964 H 0 0 0 0 0 0 0.2972 3.2996 -0.4292 H 0 0 0 0 0 0 -0.1004 1.1479 0.7322 H 0 0 0 0 0 0 3.6298 -0.3735 -0.8323 H 0 0 0 0 0 0 4.0160 1.7650 -1.9952 H 0 0 0 0 0 0 2.3066 -2.0276 -0.8120 H 0 0 0 0 0 0 3.5986 -3.9584 -0.0259 H 0 0 0 0 0 0 0.7035 -6.5595 -0.1193 H 0 0 0 0 0 0 5.5747 -5.1242 -0.2295 H 0 0 0 0 0 0 7.8075 -4.4183 0.5985 H 0 0 0 0 0 0 8.5750 -5.1147 2.8613 H 0 0 0 0 0 0 7.1022 -6.5205 4.2947 H 0 0 0 0 0 0 4.8615 -7.2191 3.4675 H 0 0 0 0 0 0 -0.5173 -8.3374 0.1452 H 0 0 0 0 0 0 -1.7199 -10.4836 0.1265 H 0 0 0 0 0 0 -0.5290 -12.5993 0.6706 H 0 0 0 0 0 0 1.8959 -12.5479 1.2340 H 0 0 0 0 0 0 3.1242 -10.4033 1.2535 H 0 0 0 0 0 0 1.3054 -4.6204 2.5620 H 0 0 0 0 0 0 -0.8777 -4.3943 3.7846 H 0 0 0 0 0 0 -1.6501 -5.0349 2.3463 H 0 0 0 0 0 0 -1.1059 -6.8244 4.0779 H 0 0 0 0 0 0 -0.3735 -7.1299 2.5072 H 0 0 0 0 0 0 2.3759 -7.6375 4.7767 H 0 0 0 0 0 0 0.7183 -8.1368 5.1190 H 0 0 0 0 0 0 1.4178 -8.4049 3.5141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 45 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 1 0 0 0 15 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 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 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 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02319337 > -0.434266 > 8.02876e-05 > 1 $$$$ ZINC02319539 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.5040 3.7621 0.9348 C 0 0 0 0 0 0 0.6751 2.3166 0.5157 C 0 0 0 0 0 0 -0.1870 1.7530 -0.4463 C 0 0 0 0 0 0 -0.0289 0.4086 -0.8353 C 0 0 0 0 0 0 0.9821 -0.3904 -0.2593 C 0 0 0 0 0 0 1.8542 0.1847 0.6954 C 0 0 0 0 0 0 1.6970 1.5298 1.0841 C 0 0 0 0 0 0 1.1402 -1.8177 -0.6974 C 0 0 0 0 0 0 0.9166 -2.1492 -1.8615 O 0 0 0 0 0 0 1.5117 -2.6694 0.2729 N 0 0 0 0 0 0 1.6203 -4.0561 0.1393 C 0 0 0 0 0 0 2.7913 -4.6422 0.4978 C 0 0 0 0 0 0 3.1769 -6.0313 0.5750 C 0 0 0 0 0 0 2.3958 -7.1082 0.9005 C 0 0 0 0 0 0 3.1754 -8.2430 0.8518 N 0 0 0 0 0 0 4.4442 -7.9290 0.5158 N 0 0 0 0 0 0 4.4570 -6.6191 0.3119 C 0 0 0 0 0 0 5.7205 -6.0152 -0.1161 C 0 0 0 0 0 0 6.9827 -6.5449 -0.0150 C 0 0 0 0 0 0 7.9978 -5.6926 -0.5425 C 0 0 0 0 0 0 7.4973 -4.5206 -1.0465 C 0 0 0 0 0 0 5.7632 -4.4450 -0.8853 S 0 0 0 0 0 0 2.7973 -9.5856 1.1087 C 0 0 0 0 0 0 1.4468 -9.9834 0.9828 C 0 0 0 0 0 0 1.0698 -11.3172 1.2353 C 0 0 0 0 0 0 2.0395 -12.2644 1.6157 C 0 0 0 0 0 0 3.3878 -11.8781 1.7389 C 0 0 0 0 0 0 3.7653 -10.5448 1.4845 C 0 0 0 0 0 0 0.4401 -4.7741 -0.3487 C 0 0 0 0 0 0 -0.7125 -4.5291 0.0003 O 0 0 0 0 0 0 0.7266 -5.7187 -1.2461 N 0 0 0 0 0 0 -0.2519 -6.5836 -1.8833 C 0 0 0 0 0 0 0.4741 -7.6340 -2.7271 C 0 0 0 0 0 0 1.3784 -8.3230 -1.8788 O 0 0 0 0 0 0 2.1799 -9.2649 -2.5716 C 0 0 0 0 0 0 -0.1910 3.8309 1.7719 H 0 0 0 0 0 0 1.4564 4.1954 1.2413 H 0 0 0 0 0 0 0.1121 4.3613 0.1124 H 0 0 0 0 0 0 -0.9713 2.3473 -0.8928 H 0 0 0 0 0 0 -0.6897 -0.0164 -1.5786 H 0 0 0 0 0 0 2.6582 -0.3921 1.1282 H 0 0 0 0 0 0 2.3678 1.9569 1.8158 H 0 0 0 0 0 0 1.6694 -2.2828 1.1873 H 0 0 0 0 0 0 3.5579 -3.9532 0.8207 H 0 0 0 0 0 0 1.3511 -7.1564 1.1686 H 0 0 0 0 0 0 7.1996 -7.5113 0.4170 H 0 0 0 0 0 0 9.0424 -5.9695 -0.5351 H 0 0 0 0 0 0 8.0335 -3.7027 -1.5065 H 0 0 0 0 0 0 0.6933 -9.2757 0.6707 H 0 0 0 0 0 0 0.0362 -11.6139 1.1317 H 0 0 0 0 0 0 1.7504 -13.2875 1.8089 H 0 0 0 0 0 0 4.1349 -12.6031 2.0273 H 0 0 0 0 0 0 4.8023 -10.2570 1.5808 H 0 0 0 0 0 0 1.6992 -5.8856 -1.4589 H 0 0 0 0 0 0 -0.8631 -7.0698 -1.1211 H 0 0 0 0 0 0 -0.9221 -5.9866 -2.5039 H 0 0 0 0 0 0 -0.2417 -8.3304 -3.1665 H 0 0 0 0 0 0 1.0116 -7.1514 -3.5454 H 0 0 0 0 0 0 2.7908 -8.7790 -3.3334 H 0 0 0 0 0 0 2.8530 -9.7604 -1.8717 H 0 0 0 0 0 0 1.5666 -10.0309 -3.0478 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 44 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 15 23 1 0 0 0 16 17 2 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 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 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 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02319539 > -4.6202 > 0.000140353 > 1 $$$$ ZINC02319885 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.9336 4.6149 -4.9409 C 0 0 0 0 0 0 -5.4964 4.1258 -3.5522 C 0 0 0 0 0 0 -5.1936 2.6214 -3.5496 C 0 0 0 0 0 0 -4.3182 4.8619 -3.1079 N 0 0 0 0 0 0 -4.3355 6.0159 -2.4245 C 0 0 0 0 0 0 -5.3788 6.5724 -2.0901 O 0 0 0 0 0 0 -3.0018 6.5455 -2.1364 C 0 0 0 0 0 0 -1.9694 5.7283 -1.8140 C 0 0 0 0 0 0 -0.6046 6.1097 -1.5481 C 0 0 0 0 0 0 0.0947 7.1784 -2.0419 C 0 0 0 0 0 0 1.3650 7.1578 -1.5038 N 0 0 0 0 0 0 1.4987 6.1038 -0.6692 N 0 0 0 0 0 0 0.3346 5.4732 -0.6792 C 0 0 0 0 0 0 0.1690 4.2817 0.1624 C 0 0 0 0 0 0 -1.0476 4.0330 0.8337 C 0 0 0 0 0 0 -1.1983 2.8853 1.6344 C 0 0 0 0 0 0 -0.1307 1.9776 1.7714 C 0 0 0 0 0 0 1.0990 2.2087 1.1123 C 0 0 0 0 0 0 1.2344 3.3657 0.3109 C 0 0 0 0 0 0 2.2206 1.2580 1.2573 N 0 3 0 0 0 0 2.0591 0.2789 1.9792 O 0 0 0 0 0 0 3.2594 1.4872 0.6462 O 0 5 0 0 0 0 2.4389 8.0648 -1.7197 C 0 0 0 0 0 0 2.3669 9.0382 -2.7446 C 0 0 0 0 0 0 3.4295 9.9403 -2.9504 C 0 0 0 0 0 0 4.5757 9.8796 -2.1361 C 0 0 0 0 0 0 4.6596 8.9142 -1.1157 C 0 0 0 0 0 0 3.5978 8.0120 -0.9091 C 0 0 0 0 0 0 -2.8539 7.9340 -2.1388 N 0 0 0 0 0 0 -3.0588 8.7261 -3.2019 C 0 0 0 0 0 0 -3.3338 8.3085 -4.3261 O 0 0 0 0 0 0 -2.9235 10.1971 -2.9339 C 0 0 0 0 0 0 -1.9696 10.6898 -2.0103 C 0 0 0 0 0 0 -1.8433 12.0756 -1.7896 C 0 0 0 0 0 0 -2.6609 12.9795 -2.4941 C 0 0 0 0 0 0 -3.6008 12.4985 -3.4252 C 0 0 0 0 0 0 -3.7269 11.1132 -3.6473 C 0 0 0 0 0 0 -5.1525 4.4641 -5.6866 H 0 0 0 0 0 0 -6.8255 4.0875 -5.2806 H 0 0 0 0 0 0 -6.1734 5.6794 -4.9232 H 0 0 0 0 0 0 -6.3157 4.3027 -2.8514 H 0 0 0 0 0 0 -4.9046 2.2787 -2.5553 H 0 0 0 0 0 0 -6.0722 2.0478 -3.8474 H 0 0 0 0 0 0 -4.3874 2.3706 -4.2399 H 0 0 0 0 0 0 -3.4164 4.5237 -3.4025 H 0 0 0 0 0 0 -2.1697 4.6664 -1.7663 H 0 0 0 0 0 0 -0.2098 7.9403 -2.7417 H 0 0 0 0 0 0 -1.8680 4.7310 0.7491 H 0 0 0 0 0 0 -2.1313 2.7033 2.1488 H 0 0 0 0 0 0 -0.2555 1.1003 2.3903 H 0 0 0 0 0 0 2.1686 3.5585 -0.1983 H 0 0 0 0 0 0 1.5073 9.1063 -3.3928 H 0 0 0 0 0 0 3.3665 10.6784 -3.7371 H 0 0 0 0 0 0 5.3913 10.5706 -2.2953 H 0 0 0 0 0 0 5.5388 8.8626 -0.4899 H 0 0 0 0 0 0 3.6792 7.2780 -0.1202 H 0 0 0 0 0 0 -2.6579 8.3744 -1.2561 H 0 0 0 0 0 0 -1.3191 10.0180 -1.4697 H 0 0 0 0 0 0 -1.1154 12.4479 -1.0827 H 0 0 0 0 0 0 -2.5636 14.0424 -2.3256 H 0 0 0 0 0 0 -4.2244 13.1911 -3.9723 H 0 0 0 0 0 0 -4.4461 10.7484 -4.3684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 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 46 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 23 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 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 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02319885 > 7.37666 > 6.65436e-05 > 1 $$$$ ZINC02320210 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -4.3753 2.9162 -0.6788 C 0 0 0 0 0 0 -3.2618 2.6987 0.1722 O 0 0 0 0 0 0 -2.2343 3.6654 -0.0095 C 0 0 0 0 0 0 -1.0657 3.3030 0.9132 C 0 0 0 0 0 0 -0.7698 1.8920 0.7444 N 0 0 0 0 0 0 0.3402 1.2649 1.1438 C 0 0 0 0 0 0 1.2727 1.8681 1.6725 O 0 0 0 0 0 0 0.3552 -0.1753 0.8872 C 0 0 0 0 0 0 -0.7829 -0.8902 0.6683 C 0 0 0 0 0 0 -0.9701 -2.3046 0.4484 C 0 0 0 0 0 0 -0.1012 -3.3495 0.6111 C 0 0 0 0 0 0 -0.7296 -4.5064 0.1999 N 0 0 0 0 0 0 -1.9935 -4.2464 -0.1981 N 0 0 0 0 0 0 -2.1448 -2.9388 -0.0617 C 0 0 0 0 0 0 -3.4248 -2.3306 -0.4358 C 0 0 0 0 0 0 -4.1085 -1.4837 0.4638 C 0 0 0 0 0 0 -5.3181 -0.8688 0.0851 C 0 0 0 0 0 0 -5.8558 -1.1022 -1.1946 C 0 0 0 0 0 0 -5.1900 -1.9600 -2.0907 C 0 0 0 0 0 0 -3.9795 -2.5738 -1.7107 C 0 0 0 0 0 0 -7.3263 -0.3331 -1.6635 Cl 0 0 0 0 0 0 -0.2108 -5.8257 0.1704 C 0 0 0 0 0 0 1.1844 -6.0428 0.0983 C 0 0 0 0 0 0 1.7008 -7.3535 0.0736 C 0 0 0 0 0 0 0.8277 -8.4571 0.1200 C 0 0 0 0 0 0 -0.5632 -8.2498 0.1863 C 0 0 0 0 0 0 -1.0805 -6.9396 0.2095 C 0 0 0 0 0 0 1.6420 -0.7125 0.9087 N 0 0 0 0 0 0 2.2804 -1.2125 -0.1584 C 0 0 0 0 0 0 1.7462 -1.4131 -1.2477 O 0 0 0 0 0 0 3.7460 -1.4754 0.0399 C 0 0 0 0 0 0 4.2557 -1.8885 1.2930 C 0 0 0 0 0 0 5.6309 -2.1507 1.4550 C 0 0 0 0 0 0 6.5222 -2.0141 0.3622 C 0 0 0 0 0 0 6.0065 -1.6181 -0.8870 C 0 0 0 0 0 0 4.6327 -1.3556 -1.0508 C 0 0 0 0 0 0 7.8776 -2.2495 0.4310 O 0 0 0 0 0 0 8.4289 -2.6365 1.6809 C 0 0 0 0 0 0 -5.1342 2.1558 -0.4938 H 0 0 0 0 0 0 -4.8273 3.8922 -0.4973 H 0 0 0 0 0 0 -4.0885 2.8528 -1.7293 H 0 0 0 0 0 0 -2.6005 4.6680 0.2167 H 0 0 0 0 0 0 -1.9009 3.6629 -1.0489 H 0 0 0 0 0 0 -1.3330 3.4848 1.9549 H 0 0 0 0 0 0 -0.1918 3.9170 0.6879 H 0 0 0 0 0 0 -1.4975 1.3558 0.2953 H 0 0 0 0 0 0 -1.7088 -0.3386 0.6804 H 0 0 0 0 0 0 0.9116 -3.3701 0.9783 H 0 0 0 0 0 0 -3.7045 -1.3051 1.4495 H 0 0 0 0 0 0 -5.8333 -0.2163 0.7746 H 0 0 0 0 0 0 -5.6054 -2.1443 -3.0705 H 0 0 0 0 0 0 -3.4645 -3.2290 -2.3992 H 0 0 0 0 0 0 1.8700 -5.2106 0.0432 H 0 0 0 0 0 0 2.7678 -7.5120 0.0124 H 0 0 0 0 0 0 1.2239 -9.4624 0.0984 H 0 0 0 0 0 0 -1.2362 -9.0943 0.2168 H 0 0 0 0 0 0 -2.1496 -6.7898 0.2594 H 0 0 0 0 0 0 2.2436 -0.3311 1.6242 H 0 0 0 0 0 0 3.5997 -2.0179 2.1414 H 0 0 0 0 0 0 5.9780 -2.4606 2.4287 H 0 0 0 0 0 0 6.6743 -1.5174 -1.7302 H 0 0 0 0 0 0 4.2572 -1.0598 -2.0209 H 0 0 0 0 0 0 8.2696 -1.8708 2.4413 H 0 0 0 0 0 0 8.0094 -3.5826 2.0255 H 0 0 0 0 0 0 9.5047 -2.7737 1.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02320210 > -4.78518 > 9.39014e-05 > 1 $$$$ ZINC02321154 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 7.8526 2.1200 1.1405 C 0 0 0 0 0 0 7.4281 1.9806 -0.2074 O 0 0 0 0 0 0 6.1237 1.6070 -0.4434 C 0 0 0 0 0 0 5.7407 1.4449 -1.7892 C 0 0 0 0 0 0 4.4262 1.0674 -2.1252 C 0 0 0 0 0 0 3.4671 0.8489 -1.1149 C 0 0 0 0 0 0 3.8469 1.0013 0.2362 C 0 0 0 0 0 0 5.1620 1.3792 0.5719 C 0 0 0 0 0 0 2.1014 0.4732 -1.4832 C 0 0 0 0 0 0 1.8271 -0.4363 -2.4284 N 0 0 0 0 0 0 0.4441 -0.5249 -2.5105 N 0 0 0 0 0 0 -0.0346 0.3450 -1.6187 C 0 0 0 0 0 0 0.9594 0.9711 -0.9702 N 0 0 0 0 0 0 0.8281 1.9794 0.0098 C 0 0 0 0 0 0 1.2526 3.2948 -0.2693 C 0 0 0 0 0 0 1.1373 4.2990 0.7112 C 0 0 0 0 0 0 0.5939 3.9984 1.9853 C 0 0 0 0 0 0 0.1727 2.6805 2.2524 C 0 0 0 0 0 0 0.2877 1.6735 1.2756 C 0 0 0 0 0 0 0.4445 4.9158 3.0010 O 0 0 0 0 0 0 0.8674 6.2513 2.7668 C 0 0 0 0 0 0 -1.7456 0.6687 -1.3264 S 0 0 0 0 0 0 -2.4716 -0.5305 -2.4995 C 0 0 0 0 0 0 -4.0001 -0.5491 -2.5308 C 0 0 0 0 0 0 -4.5851 -1.3720 -3.2316 O 0 0 0 0 0 0 -4.6426 0.3591 -1.7809 N 0 0 0 0 0 0 -5.9895 0.4625 -1.6957 N 0 0 0 0 0 0 -6.4686 1.4143 -0.9756 C 0 0 0 0 0 0 -7.9283 1.6504 -0.8027 C 0 0 0 0 0 0 -8.4229 2.3750 0.3296 C 0 0 0 0 0 0 -7.5801 2.8529 1.3716 C 0 0 0 0 0 0 -8.1029 3.5657 2.4674 C 0 0 0 0 0 0 -9.4817 3.8164 2.5540 C 0 0 0 0 0 0 -10.3376 3.3459 1.5445 C 0 0 0 0 0 0 -9.8191 2.6297 0.4455 C 0 0 0 0 0 0 -10.7147 2.1682 -0.5346 C 0 0 0 0 0 0 -10.2372 1.4455 -1.6357 C 0 0 0 0 0 0 -8.8644 1.1835 -1.7755 C 0 0 0 0 0 0 -8.4939 0.4794 -2.8880 O 0 0 0 0 0 0 8.9046 2.4045 1.1585 H 0 0 0 0 0 0 7.2915 2.9002 1.6564 H 0 0 0 0 0 0 7.7559 1.1815 1.6881 H 0 0 0 0 0 0 6.4666 1.6101 -2.5721 H 0 0 0 0 0 0 4.1520 0.9439 -3.1634 H 0 0 0 0 0 0 3.1312 0.8243 1.0253 H 0 0 0 0 0 0 5.4081 1.4857 1.6172 H 0 0 0 0 0 0 1.6725 3.5389 -1.2348 H 0 0 0 0 0 0 1.4747 5.2929 0.4605 H 0 0 0 0 0 0 -0.2424 2.4423 3.2209 H 0 0 0 0 0 0 -0.0401 0.6692 1.5032 H 0 0 0 0 0 0 0.3099 6.7085 1.9482 H 0 0 0 0 0 0 0.6869 6.8478 3.6611 H 0 0 0 0 0 0 1.9352 6.2994 2.5492 H 0 0 0 0 0 0 -2.1153 -0.3116 -3.5066 H 0 0 0 0 0 0 -2.1245 -1.5336 -2.2493 H 0 0 0 0 0 0 -4.0916 1.0095 -1.2377 H 0 0 0 0 0 0 -5.7763 2.0913 -0.4765 H 0 0 0 0 0 0 -6.5160 2.6822 1.3764 H 0 0 0 0 0 0 -7.4427 3.9182 3.2470 H 0 0 0 0 0 0 -9.8838 4.3626 3.3953 H 0 0 0 0 0 0 -11.3987 3.5357 1.6206 H 0 0 0 0 0 0 -11.7742 2.3598 -0.4469 H 0 0 0 0 0 0 -10.9294 1.0887 -2.3848 H 0 0 0 0 0 0 -7.5778 0.2179 -2.8521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 22 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 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 M END > ZINC02321154 > 40.1982 > 0.000115225 > 1 $$$$ ZINC02326802 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -17.4361 0.9300 0.9904 C 0 0 0 0 0 0 -16.6834 1.4549 -0.2481 C 0 0 0 0 0 0 -16.6647 2.9969 -0.1675 C 0 0 0 0 0 0 -17.4553 1.0610 -1.5227 C 0 0 0 0 0 0 -15.2731 0.8401 -0.2911 C 0 0 0 0 0 0 -15.1264 -0.5656 -0.3623 C 0 0 0 0 0 0 -13.8507 -1.1613 -0.4022 C 0 0 0 0 0 0 -12.6899 -0.3636 -0.3686 C 0 0 0 0 0 0 -12.8242 1.0387 -0.3079 C 0 0 0 0 0 0 -14.0997 1.6340 -0.2670 C 0 0 0 0 0 0 -11.3716 -0.9963 -0.3967 C 0 0 0 0 0 0 -11.0602 -1.9985 -1.2335 N 0 0 0 0 0 0 -9.7346 -2.3328 -0.9778 N 0 0 0 0 0 0 -9.3365 -1.5214 0.0077 C 0 0 0 0 0 0 -10.3254 -0.7061 0.3970 N 0 0 0 0 0 0 -10.2769 0.2460 1.4364 C 0 0 0 0 0 0 -10.9180 -0.0136 2.6668 C 0 0 0 0 0 0 -10.8798 0.9478 3.6967 C 0 0 0 0 0 0 -10.2043 2.1688 3.4975 C 0 0 0 0 0 0 -9.5676 2.4273 2.2679 C 0 0 0 0 0 0 -9.6036 1.4676 1.2410 C 0 0 0 0 0 0 -7.7401 -1.5526 0.7412 S 0 0 0 0 0 0 -6.7858 -1.4587 -0.8017 C 0 0 0 0 0 0 -5.3580 -0.9772 -0.5772 C 0 0 0 0 0 0 -4.4180 -1.7748 -0.6192 O 0 0 0 0 0 0 -5.2217 0.3301 -0.3313 N 0 0 0 0 0 0 -4.0537 1.0102 -0.2589 N 0 0 0 0 0 0 -4.2352 2.2107 0.1551 C 0 0 0 0 0 0 -3.3296 3.3239 -0.1154 C 0 0 0 0 0 0 -1.9370 3.1244 -0.2345 C 0 0 0 0 0 0 -1.0841 4.2158 -0.4908 C 0 0 0 0 0 0 -1.6222 5.5094 -0.6328 C 0 0 0 0 0 0 -3.0131 5.7091 -0.5318 C 0 0 0 0 0 0 -3.8774 4.6223 -0.2909 C 0 0 0 0 0 0 -5.2315 4.8722 -0.2180 O 0 0 0 0 0 0 -6.0177 4.4047 -1.3268 C 0 0 0 0 0 0 -7.2006 3.5335 -0.8633 C 0 0 0 0 0 0 -7.0933 2.2863 -0.9693 O 0 0 0 0 0 0 -16.8991 1.1772 1.9071 H 0 0 0 0 0 0 -18.4329 1.3652 1.0659 H 0 0 0 0 0 0 -17.5600 -0.1524 0.9682 H 0 0 0 0 0 0 -16.1699 3.4389 -1.0333 H 0 0 0 0 0 0 -17.6751 3.4055 -0.1362 H 0 0 0 0 0 0 -16.1519 3.3466 0.7294 H 0 0 0 0 0 0 -17.5787 -0.0181 -1.6118 H 0 0 0 0 0 0 -18.4529 1.5004 -1.5377 H 0 0 0 0 0 0 -16.9321 1.4027 -2.4168 H 0 0 0 0 0 0 -15.9958 -1.2045 -0.3892 H 0 0 0 0 0 0 -13.7569 -2.2362 -0.4597 H 0 0 0 0 0 0 -11.9446 1.6681 -0.2990 H 0 0 0 0 0 0 -14.1403 2.7110 -0.2197 H 0 0 0 0 0 0 -11.4385 -0.9472 2.8208 H 0 0 0 0 0 0 -11.3686 0.7497 4.6387 H 0 0 0 0 0 0 -10.1719 2.9105 4.2818 H 0 0 0 0 0 0 -9.0473 3.3596 2.0886 H 0 0 0 0 0 0 -9.1170 1.6865 0.3005 H 0 0 0 0 0 0 -7.2761 -0.7646 -1.4868 H 0 0 0 0 0 0 -6.7788 -2.4350 -1.2857 H 0 0 0 0 0 0 -6.0534 0.9386 -0.3800 H 0 0 0 0 0 0 -5.1577 2.4649 0.6818 H 0 0 0 0 0 0 -1.5264 2.1308 -0.1230 H 0 0 0 0 0 0 -0.0192 4.0577 -0.5761 H 0 0 0 0 0 0 -0.9710 6.3489 -0.8257 H 0 0 0 0 0 0 -3.4294 6.6986 -0.6492 H 0 0 0 0 0 0 -6.4145 5.2704 -1.8565 H 0 0 0 0 0 0 -5.4239 3.8451 -2.0519 H 0 0 0 0 0 0 -8.1961 4.1150 -0.3826 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 22 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC02326802 > 24.0523 > 9.28469e-05 > 1 $$$$ ZINC02328966 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.9332 16.2763 4.5233 C 0 0 0 0 0 0 -2.2015 15.7346 3.8619 C 0 0 0 0 0 0 -1.9128 15.4632 2.4980 O 0 0 0 0 0 0 -2.9221 14.9725 1.6998 C 0 0 0 0 0 0 -2.6030 14.7340 0.3483 C 0 0 0 0 0 0 -3.5692 14.2343 -0.5449 C 0 0 0 0 0 0 -4.8756 13.9633 -0.0890 C 0 0 0 0 0 0 -5.2068 14.1975 1.2615 C 0 0 0 0 0 0 -4.2376 14.6993 2.1514 C 0 0 0 0 0 0 -5.8531 13.4724 -0.9822 N 0 0 0 0 0 0 -6.9822 14.0906 -1.3809 C 0 0 0 0 0 0 -7.6900 13.2871 -2.1872 N 0 0 0 0 0 0 -6.9709 12.1061 -2.3093 N 0 0 0 0 0 0 -5.8772 12.2617 -1.5605 C 0 0 0 0 0 0 -4.6215 11.0429 -1.3244 S 0 0 0 0 0 0 -5.3261 9.6995 -2.3444 C 0 0 0 0 0 0 -4.4918 8.4188 -2.3801 C 0 0 0 0 0 0 -4.8581 7.4723 -3.0735 O 0 0 0 0 0 0 -3.3737 8.3911 -1.6393 N 0 0 0 0 0 0 -2.5385 7.3290 -1.5582 N 0 0 0 0 0 0 -1.4700 7.4649 -0.8557 C 0 0 0 0 0 0 -0.4602 6.3835 -0.6897 C 0 0 0 0 0 0 0.4365 6.3852 0.4274 C 0 0 0 0 0 0 0.3842 7.3616 1.4610 C 0 0 0 0 0 0 1.2862 7.3331 2.5416 C 0 0 0 0 0 0 2.2615 6.3261 2.6212 C 0 0 0 0 0 0 2.3277 5.3432 1.6199 C 0 0 0 0 0 0 1.4253 5.3663 0.5361 C 0 0 0 0 0 0 1.5217 4.3557 -0.4360 C 0 0 0 0 0 0 0.6368 4.3411 -1.5220 C 0 0 0 0 0 0 -0.3455 5.3364 -1.6546 C 0 0 0 0 0 0 -1.1556 5.2430 -2.7526 O 0 0 0 0 0 0 -7.4308 15.4325 -1.0058 C 0 0 0 0 0 0 -6.5342 16.5247 -0.9781 C 0 0 0 0 0 0 -6.9834 17.8056 -0.6011 C 0 0 0 0 0 0 -8.3334 18.0050 -0.2542 C 0 0 0 0 0 0 -9.2347 16.9238 -0.2876 C 0 0 0 0 0 0 -8.7843 15.6429 -0.6634 C 0 0 0 0 0 0 -1.1061 16.5004 5.5759 H 0 0 0 0 0 0 -0.1217 15.5509 4.4632 H 0 0 0 0 0 0 -0.6000 17.1925 4.0354 H 0 0 0 0 0 0 -3.0010 16.4728 3.9430 H 0 0 0 0 0 0 -2.5211 14.8248 4.3724 H 0 0 0 0 0 0 -1.6029 14.9399 -0.0047 H 0 0 0 0 0 0 -3.3025 14.0609 -1.5777 H 0 0 0 0 0 0 -6.2066 13.9978 1.6200 H 0 0 0 0 0 0 -4.5301 14.8672 3.1764 H 0 0 0 0 0 0 -5.4511 10.0527 -3.3686 H 0 0 0 0 0 0 -6.3189 9.4461 -1.9709 H 0 0 0 0 0 0 -3.1306 9.2150 -1.1066 H 0 0 0 0 0 0 -1.2840 8.4207 -0.3672 H 0 0 0 0 0 0 -0.3482 8.1521 1.4708 H 0 0 0 0 0 0 1.2265 8.0855 3.3149 H 0 0 0 0 0 0 2.9536 6.3030 3.4508 H 0 0 0 0 0 0 3.0759 4.5666 1.6906 H 0 0 0 0 0 0 2.2707 3.5816 -0.3537 H 0 0 0 0 0 0 0.7114 3.5602 -2.2651 H 0 0 0 0 0 0 -1.8801 5.8613 -2.7111 H 0 0 0 0 0 0 -5.4985 16.3870 -1.2517 H 0 0 0 0 0 0 -6.2927 18.6365 -0.5822 H 0 0 0 0 0 0 -8.6791 18.9882 0.0318 H 0 0 0 0 0 0 -10.2727 17.0762 -0.0285 H 0 0 0 0 0 0 -9.4799 14.8156 -0.6921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 31 2 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 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 29 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 32 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC02328966 > 39.1107 > 0.000135224 > 1 $$$$ ZINC02329204 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.0102 -13.8643 -4.8537 C 0 0 0 0 0 0 1.2475 -13.4927 -3.3979 C 0 0 0 0 0 0 1.4408 -14.4294 -2.4470 C 0 0 0 0 0 0 1.6653 -14.0648 -1.0703 C 0 0 0 0 0 0 1.6787 -12.7654 -0.7379 C 0 0 0 0 0 0 1.4810 -11.7374 -1.6906 N 0 0 0 0 0 0 1.2587 -12.0680 -3.0680 C 0 0 0 0 0 0 1.0803 -11.1244 -3.9444 N 0 0 0 0 0 0 1.1000 -9.7856 -3.5640 C 0 0 0 0 0 0 1.2934 -9.4132 -2.2876 C 0 0 0 0 0 0 1.5052 -10.4366 -1.2575 C 0 0 0 0 0 0 1.6901 -10.1217 -0.0795 O 0 0 0 0 0 0 1.2788 -8.0153 -1.9114 C 0 0 0 0 0 0 1.0326 -7.0604 -2.8354 C 0 0 0 0 0 0 0.8003 -7.4841 -4.1978 C 0 0 0 0 0 0 0.4936 -5.5851 -4.8386 H 0 0 0 0 0 0 0.8790 -8.8102 -4.5518 N 0 0 0 0 0 0 0.7658 -9.2017 -5.9859 C 0 0 0 0 0 0 -0.6304 -9.0287 -6.5645 C 0 0 0 0 0 0 -1.7694 -9.4556 -5.8445 C 0 0 0 0 0 0 -3.0569 -9.2798 -6.3888 C 0 0 0 0 0 0 -3.2145 -8.6857 -7.6544 C 0 0 0 0 0 0 -2.0826 -8.2716 -8.3802 C 0 0 0 0 0 0 -0.7926 -8.4450 -7.8406 C 0 0 0 0 0 0 -4.4510 -8.5144 -8.1722 F 0 0 0 0 0 0 0.9850 -5.6325 -2.4525 C 0 0 0 0 0 0 0.7664 -4.7279 -3.2577 O 0 0 0 0 0 0 1.1936 -5.3564 -1.1551 N 0 0 0 0 0 0 1.1745 -4.0045 -0.6035 C 0 0 0 0 0 0 1.4215 -4.0190 0.9120 C 0 0 0 0 0 0 1.3926 -2.6220 1.4986 C 0 0 0 0 0 0 0.1721 -2.0547 1.9168 C 0 0 0 0 0 0 0.1460 -0.7541 2.4549 C 0 0 0 0 0 0 1.3294 -0.0014 2.5855 C 0 0 0 0 0 0 2.5540 -0.5762 2.1636 C 0 0 0 0 0 0 2.5830 -1.8771 1.6239 C 0 0 0 0 0 0 1.2074 1.2611 3.1222 O 0 0 0 0 0 0 2.3858 2.0349 3.2934 C 0 0 0 0 0 0 1.7924 -13.4489 -5.4901 H 0 0 0 0 0 0 1.0096 -14.9462 -4.9914 H 0 0 0 0 0 0 0.0467 -13.4856 -5.1970 H 0 0 0 0 0 0 1.4290 -15.4776 -2.7126 H 0 0 0 0 0 0 1.8202 -14.8276 -0.3181 H 0 0 0 0 0 0 1.8443 -12.4507 0.2849 H 0 0 0 0 0 0 1.4598 -7.7792 -0.8719 H 0 0 0 0 0 0 1.4728 -8.5965 -6.5539 H 0 0 0 0 0 0 1.0778 -10.2289 -6.1718 H 0 0 0 0 0 0 -1.6758 -9.9324 -4.8790 H 0 0 0 0 0 0 -3.9324 -9.6060 -5.8451 H 0 0 0 0 0 0 -2.2139 -7.8291 -9.3580 H 0 0 0 0 0 0 0.0622 -8.1365 -8.4273 H 0 0 0 0 0 0 1.3699 -6.1063 -0.5051 H 0 0 0 0 0 0 0.2111 -3.5371 -0.8177 H 0 0 0 0 0 0 1.9352 -3.3972 -1.0984 H 0 0 0 0 0 0 2.3861 -4.4763 1.1376 H 0 0 0 0 0 0 0.6667 -4.6245 1.4161 H 0 0 0 0 0 0 -0.7513 -2.6086 1.8297 H 0 0 0 0 0 0 -0.7920 -0.3239 2.7749 H 0 0 0 0 0 0 3.4858 -0.0379 2.2444 H 0 0 0 0 0 0 3.5275 -2.2962 1.3084 H 0 0 0 0 0 0 3.0918 1.5434 3.9642 H 0 0 0 0 0 0 2.8729 2.2359 2.3384 H 0 0 0 0 0 0 2.1239 2.9952 3.7376 H 0 0 0 0 0 0 0.5077 -6.5652 -5.1501 N 0 3 0 0 0 0 0.1420 -6.7906 -6.0663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 15 64 2 0 0 0 16 64 1 0 0 0 17 18 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 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02329204 > 84.0645 > 8.22479e-05 > 1 $$$$ ZINC02329230 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.7018 -9.7855 -4.0404 C 0 0 0 0 0 0 -6.4859 -8.8714 -3.2880 O 0 0 0 0 0 0 -5.8353 -7.8846 -2.5812 C 0 0 0 0 0 0 -6.6378 -7.0067 -1.8266 C 0 0 0 0 0 0 -6.0592 -5.9659 -1.0747 C 0 0 0 0 0 0 -4.6610 -5.7829 -1.0681 C 0 0 0 0 0 0 -3.8506 -6.6647 -1.8157 C 0 0 0 0 0 0 -4.4298 -7.7055 -2.5682 C 0 0 0 0 0 0 -4.0791 -4.6867 -0.2919 C 0 0 0 0 0 0 -4.4872 -4.3780 0.9469 N 0 0 0 0 0 0 -3.7274 -3.2926 1.3610 N 0 0 0 0 0 0 -2.9138 -3.0027 0.3435 C 0 0 0 0 0 0 -3.1037 -3.8441 -0.6844 N 0 0 0 0 0 0 -2.4484 -3.8132 -1.9351 C 0 0 0 0 0 0 -3.1709 -3.4838 -3.1022 C 0 0 0 0 0 0 -2.5211 -3.4666 -4.3515 C 0 0 0 0 0 0 -1.1500 -3.7775 -4.4379 C 0 0 0 0 0 0 -0.4271 -4.1068 -3.2747 C 0 0 0 0 0 0 -1.0745 -4.1260 -2.0241 C 0 0 0 0 0 0 -1.7477 -1.6766 0.3176 S 0 0 0 0 0 0 -2.0496 -0.9933 1.9861 C 0 0 0 0 0 0 -1.2014 0.2289 2.3386 C 0 0 0 0 0 0 -1.2358 0.6830 3.4799 O 0 0 0 0 0 0 -0.4496 0.7549 1.3605 N 0 0 0 0 0 0 0.3488 1.8400 1.5041 N 0 0 0 0 0 0 1.0253 2.2035 0.4774 C 0 0 0 0 0 0 1.9083 3.3426 0.4823 C 0 0 0 0 0 0 2.6143 3.6503 -0.6246 C 0 0 0 0 0 0 3.5648 4.7779 -0.7643 C 0 0 0 0 0 0 4.0809 5.4021 0.3982 C 0 0 0 0 0 0 4.9940 6.4687 0.3101 C 0 0 0 0 0 0 5.4073 6.9364 -0.9475 C 0 0 0 0 0 0 4.8944 6.3392 -2.1125 C 0 0 0 0 0 0 3.9666 5.2746 -2.0405 C 0 0 0 0 0 0 3.4536 4.7212 -3.3093 N 0 3 0 0 0 0 4.2647 4.5232 -4.2083 O 0 0 0 0 0 0 2.2486 4.5185 -3.4219 O 0 5 0 0 0 0 -5.1321 -9.2756 -4.8184 H 0 0 0 0 0 0 -5.0197 -10.3466 -3.4003 H 0 0 0 0 0 0 -6.3588 -10.5037 -4.5308 H 0 0 0 0 0 0 -7.7104 -7.1362 -1.8240 H 0 0 0 0 0 0 -6.6913 -5.3046 -0.4989 H 0 0 0 0 0 0 -2.7769 -6.5505 -1.8129 H 0 0 0 0 0 0 -3.7727 -8.3546 -3.1260 H 0 0 0 0 0 0 -4.2241 -3.2474 -3.0446 H 0 0 0 0 0 0 -3.0756 -3.2155 -5.2444 H 0 0 0 0 0 0 -0.6526 -3.7632 -5.3977 H 0 0 0 0 0 0 0.6248 -4.3450 -3.3423 H 0 0 0 0 0 0 -0.5138 -4.3807 -1.1359 H 0 0 0 0 0 0 -1.8602 -1.7669 2.7311 H 0 0 0 0 0 0 -3.0994 -0.7129 2.0773 H 0 0 0 0 0 0 -0.4721 0.3146 0.4513 H 0 0 0 0 0 0 0.9704 1.6664 -0.4716 H 0 0 0 0 0 0 1.9696 3.9274 1.3877 H 0 0 0 0 0 0 2.5057 3.0151 -1.4928 H 0 0 0 0 0 0 3.8006 5.0571 1.3819 H 0 0 0 0 0 0 5.3814 6.9233 1.2111 H 0 0 0 0 0 0 6.1119 7.7529 -1.0192 H 0 0 0 0 0 0 5.2064 6.7062 -3.0800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 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 49 1 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02329230 > 42.1681 > 0.000100903 > 1 $$$$ ZINC02329917 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 10.2972 3.0315 -1.1504 C 0 0 0 0 0 0 10.4967 1.5117 -1.2647 C 0 0 0 0 0 0 10.6646 0.8662 0.0324 N 0 0 0 0 0 0 11.7876 0.3792 0.6106 C 0 0 0 0 0 0 11.5530 -0.1961 1.7944 N 0 0 0 0 0 0 10.2017 -0.0804 2.0135 N 0 0 0 0 0 0 9.7206 0.5483 0.9419 C 0 0 0 0 0 0 8.0132 0.9199 0.6927 S 0 0 0 0 0 0 7.4048 0.6228 2.3907 C 0 0 0 0 0 0 5.9246 0.9382 2.6045 C 0 0 0 0 0 0 5.4825 1.0237 3.7484 O 0 0 0 0 0 0 5.1689 1.1004 1.5075 N 0 0 0 0 0 0 3.8429 1.3763 1.5227 N 0 0 0 0 0 0 3.2569 1.5138 0.3873 C 0 0 0 0 0 0 1.8206 1.8151 0.2779 C 0 0 0 0 0 0 1.2372 1.9491 -0.9998 C 0 0 0 0 0 0 -0.1355 2.2372 -1.1363 C 0 0 0 0 0 0 -0.9523 2.3972 0.0102 C 0 0 0 0 0 0 -0.3659 2.2629 1.2835 C 0 0 0 0 0 0 1.0057 1.9749 1.4210 C 0 0 0 0 0 0 -2.3000 2.6785 -0.0269 O 0 0 0 0 0 0 -2.9275 2.8269 -1.2949 C 0 0 0 0 0 0 -4.4122 3.1207 -1.1717 C 0 0 0 0 0 0 -5.1390 2.6892 -0.0411 C 0 0 0 0 0 0 -6.5201 2.9491 0.0567 C 0 0 0 0 0 0 -7.1828 3.6366 -0.9784 C 0 0 0 0 0 0 -6.4640 4.0619 -2.1124 C 0 0 0 0 0 0 -5.0827 3.8019 -2.2098 C 0 0 0 0 0 0 13.1273 0.4249 0.0318 C 0 0 0 0 0 0 13.7080 1.6516 -0.3571 C 0 0 0 0 0 0 14.9987 1.6788 -0.9215 C 0 0 0 0 0 0 15.7168 0.4798 -1.0952 C 0 0 0 0 0 0 15.1465 -0.7457 -0.6997 C 0 0 0 0 0 0 13.8558 -0.7720 -0.1355 C 0 0 0 0 0 0 11.1364 3.5147 -0.6513 H 0 0 0 0 0 0 10.1982 3.4825 -2.1382 H 0 0 0 0 0 0 9.3950 3.2759 -0.5890 H 0 0 0 0 0 0 11.3615 1.2905 -1.8904 H 0 0 0 0 0 0 9.6405 1.0587 -1.7659 H 0 0 0 0 0 0 7.9852 1.2274 3.0887 H 0 0 0 0 0 0 7.5706 -0.4210 2.6588 H 0 0 0 0 0 0 5.6129 1.0272 0.6036 H 0 0 0 0 0 0 3.8246 1.4074 -0.5387 H 0 0 0 0 0 0 1.8397 1.8312 -1.8887 H 0 0 0 0 0 0 -0.5371 2.3301 -2.1334 H 0 0 0 0 0 0 -0.9768 2.3828 2.1664 H 0 0 0 0 0 0 1.4266 1.8777 2.4123 H 0 0 0 0 0 0 -2.4545 3.6417 -1.8456 H 0 0 0 0 0 0 -2.8156 1.9121 -1.8787 H 0 0 0 0 0 0 -4.6369 2.1588 0.7554 H 0 0 0 0 0 0 -7.0701 2.6201 0.9265 H 0 0 0 0 0 0 -8.2420 3.8361 -0.9028 H 0 0 0 0 0 0 -6.9727 4.5872 -2.9077 H 0 0 0 0 0 0 -4.5386 4.1288 -3.0839 H 0 0 0 0 0 0 13.1697 2.5756 -0.2124 H 0 0 0 0 0 0 15.4411 2.6199 -1.2153 H 0 0 0 0 0 0 16.7085 0.5004 -1.5245 H 0 0 0 0 0 0 15.7000 -1.6654 -0.8242 H 0 0 0 0 0 0 13.4210 -1.7119 0.1746 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 38 1 0 0 0 2 39 1 0 0 0 3 7 1 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 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 40 1 0 0 0 9 41 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 13 14 2 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 22 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02329917 > 28.7357 > 0.000108978 > 1 $$$$ ZINC02330467 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.1632 -2.7892 1.6638 C 0 0 0 0 0 0 0.0289 -2.2452 0.8600 C 0 0 0 0 0 0 -0.3529 -1.7754 -0.4672 N 0 0 0 0 0 0 -0.4839 -0.5084 -0.9262 C 0 0 0 0 0 0 -0.8006 -0.4580 -2.2240 N 0 0 0 0 0 0 -0.8874 -1.7623 -2.6463 N 0 0 0 0 0 0 -0.6069 -2.5027 -1.5746 C 0 0 0 0 0 0 -0.5441 -4.2673 -1.5728 S 0 0 0 0 0 0 -1.0793 -4.5821 -3.2931 C 0 0 0 0 0 0 -1.1814 -6.0585 -3.6771 C 0 0 0 0 0 0 -1.5811 -6.3654 -4.7985 O 0 0 0 0 0 0 -0.8205 -6.9603 -2.7512 N 0 0 0 0 0 0 -0.8508 -8.3021 -2.9329 N 0 0 0 0 0 0 -0.4768 -9.0376 -1.9476 C 0 0 0 0 0 0 -0.4661 -10.5065 -2.0265 C 0 0 0 0 0 0 -0.8652 -11.1903 -3.1969 C 0 0 0 0 0 0 -0.8422 -12.5969 -3.2383 C 0 0 0 0 0 0 -0.4213 -13.3323 -2.1140 C 0 0 0 0 0 0 -0.0179 -12.6621 -0.9326 C 0 0 0 0 0 0 -0.0463 -11.2534 -0.9050 C 0 0 0 0 0 0 0.4074 -13.2956 0.2145 O 0 0 0 0 0 0 0.4751 -14.7167 0.2177 C 0 0 0 0 0 0 0.9562 -15.2634 1.5499 C 0 0 0 0 0 0 1.6491 -16.4917 1.5993 C 0 0 0 0 0 0 2.0806 -17.0140 2.8346 C 0 0 0 0 0 0 1.8158 -16.3132 4.0271 C 0 0 0 0 0 0 1.1170 -15.0912 3.9841 C 0 0 0 0 0 0 0.6857 -14.5693 2.7487 C 0 0 0 0 0 0 -0.2810 0.7064 -0.1408 C 0 0 0 0 0 0 0.6235 1.6880 -0.5949 C 0 0 0 0 0 0 0.8381 2.8633 0.1521 C 0 0 0 0 0 0 0.1432 3.0753 1.3688 C 0 0 0 0 0 0 -0.7657 2.0939 1.8115 C 0 0 0 0 0 0 -0.9815 0.9198 1.0643 C 0 0 0 0 0 0 0.2909 4.1903 2.1634 O 0 0 0 0 0 0 1.1726 5.2135 1.7247 C 0 0 0 0 0 0 -1.9428 -2.0393 1.7927 H 0 0 0 0 0 0 -1.6149 -3.6529 1.1751 H 0 0 0 0 0 0 -0.8450 -3.1067 2.6572 H 0 0 0 0 0 0 0.7872 -3.0207 0.7452 H 0 0 0 0 0 0 0.5121 -1.4332 1.4036 H 0 0 0 0 0 0 -2.0553 -4.1233 -3.4551 H 0 0 0 0 0 0 -0.3828 -4.1019 -3.9811 H 0 0 0 0 0 0 -0.5051 -6.6251 -1.8523 H 0 0 0 0 0 0 -0.1526 -8.5779 -1.0124 H 0 0 0 0 0 0 -1.1910 -10.6399 -4.0692 H 0 0 0 0 0 0 -1.1490 -13.1120 -4.1370 H 0 0 0 0 0 0 -0.4184 -14.4091 -2.1855 H 0 0 0 0 0 0 0.2627 -10.7479 -0.0017 H 0 0 0 0 0 0 -0.5105 -15.1406 0.0195 H 0 0 0 0 0 0 1.1539 -15.0543 -0.5673 H 0 0 0 0 0 0 1.8531 -17.0367 0.6891 H 0 0 0 0 0 0 2.6141 -17.9530 2.8676 H 0 0 0 0 0 0 2.1465 -16.7136 4.9747 H 0 0 0 0 0 0 0.9104 -14.5539 4.8983 H 0 0 0 0 0 0 0.1470 -13.6329 2.7212 H 0 0 0 0 0 0 1.1531 1.5374 -1.5250 H 0 0 0 0 0 0 1.5396 3.5874 -0.2327 H 0 0 0 0 0 0 -1.3070 2.2504 2.7333 H 0 0 0 0 0 0 -1.6945 0.1902 1.4151 H 0 0 0 0 0 0 2.1977 4.8493 1.6450 H 0 0 0 0 0 0 0.8589 5.6258 0.7647 H 0 0 0 0 0 0 1.1680 6.0274 2.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 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 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 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 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 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02330467 > 27.8631 > 0.000133975 > 1 $$$$ ZINC02331182 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -11.5316 17.6041 0.7628 C 0 0 0 0 0 0 -12.5212 16.5891 0.6950 O 0 0 0 0 0 0 -12.1263 15.3039 0.3857 C 0 0 0 0 0 0 -10.7798 14.9358 0.1416 C 0 0 0 0 0 0 -10.4466 13.6045 -0.1662 C 0 0 0 0 0 0 -11.4501 12.6169 -0.2294 C 0 0 0 0 0 0 -12.7913 12.9815 0.0041 C 0 0 0 0 0 0 -13.1398 14.3201 0.3120 C 0 0 0 0 0 0 -14.4339 14.7335 0.5541 O 0 0 0 0 0 0 -15.4840 13.7895 0.4077 C 0 0 0 0 0 0 -11.1260 11.2224 -0.5306 C 0 0 0 0 0 0 -11.8575 10.4732 -1.3682 N 0 0 0 0 0 0 -11.2626 9.2185 -1.4084 N 0 0 0 0 0 0 -10.2152 9.2849 -0.5841 C 0 0 0 0 0 0 -10.1047 10.5010 -0.0294 N 0 0 0 0 0 0 -9.1337 10.9171 0.9086 C 0 0 0 0 0 0 -9.5214 11.2611 2.2217 C 0 0 0 0 0 0 -8.5544 11.6853 3.1536 C 0 0 0 0 0 0 -7.1993 11.7653 2.7774 C 0 0 0 0 0 0 -6.8100 11.4229 1.4679 C 0 0 0 0 0 0 -7.7749 11.0014 0.5330 C 0 0 0 0 0 0 -9.1232 7.9489 -0.2397 S 0 0 0 0 0 0 -8.9412 7.3222 -1.9450 C 0 0 0 0 0 0 -7.5992 6.6481 -2.2315 C 0 0 0 0 0 0 -7.2770 6.4202 -3.3955 O 0 0 0 0 0 0 -6.8332 6.3452 -1.1725 N 0 0 0 0 0 0 -5.5830 5.8293 -1.2384 N 0 0 0 0 0 0 -4.9753 5.6548 -0.1182 C 0 0 0 0 0 0 -3.6034 5.1344 -0.0225 C 0 0 0 0 0 0 -3.0202 4.9830 1.2544 C 0 0 0 0 0 0 -1.7034 4.4998 1.3846 C 0 0 0 0 0 0 -0.9468 4.1596 0.2431 C 0 0 0 0 0 0 -1.5320 4.3071 -1.0335 C 0 0 0 0 0 0 -2.8500 4.7906 -1.1685 C 0 0 0 0 0 0 0.4621 3.6498 0.3881 C 0 0 0 0 0 0 0.9414 3.5378 1.5389 O 0 0 0 0 0 0 -10.7953 17.3922 1.5392 H 0 0 0 0 0 0 -11.0242 17.7312 -0.1945 H 0 0 0 0 0 0 -12.0075 18.5527 1.0110 H 0 0 0 0 0 0 -9.9799 15.6584 0.1830 H 0 0 0 0 0 0 -9.4148 13.3470 -0.3559 H 0 0 0 0 0 0 -13.5399 12.2064 -0.0582 H 0 0 0 0 0 0 -16.4380 14.2828 0.5927 H 0 0 0 0 0 0 -15.5157 13.3802 -0.6031 H 0 0 0 0 0 0 -15.3904 12.9745 1.1265 H 0 0 0 0 0 0 -10.5589 11.2013 2.5187 H 0 0 0 0 0 0 -8.8516 11.9466 4.1591 H 0 0 0 0 0 0 -6.4565 12.0859 3.4944 H 0 0 0 0 0 0 -5.7693 11.4797 1.1810 H 0 0 0 0 0 0 -7.4658 10.7385 -0.4690 H 0 0 0 0 0 0 -9.0378 8.1509 -2.6475 H 0 0 0 0 0 0 -9.7512 6.6268 -2.1647 H 0 0 0 0 0 0 -7.1797 6.5671 -0.2504 H 0 0 0 0 0 0 -5.4783 5.9015 0.8182 H 0 0 0 0 0 0 -3.5712 5.2369 2.1470 H 0 0 0 0 0 0 -1.2542 4.3852 2.3611 H 0 0 0 0 0 0 -0.9522 4.0454 -1.9075 H 0 0 0 0 0 0 -3.2721 4.8964 -2.1572 H 0 0 0 0 0 0 1.1051 3.3588 -0.6449 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02331182 > 29.6284 > 7.00547e-05 > 1 $$$$ ZINC02331604 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.3762 16.2269 1.7356 C 0 0 0 0 0 0 -13.5710 16.5108 0.4522 C 0 0 0 0 0 0 -12.6325 17.7025 0.7412 C 0 0 0 0 0 0 -14.5344 16.9350 -0.6737 C 0 0 0 0 0 0 -12.8134 15.2394 0.0286 C 0 0 0 0 0 0 -13.5400 14.0619 -0.2667 C 0 0 0 0 0 0 -12.8807 12.8802 -0.6557 C 0 0 0 0 0 0 -11.4757 12.8464 -0.7564 C 0 0 0 0 0 0 -10.7421 14.0176 -0.4737 C 0 0 0 0 0 0 -11.4017 15.1993 -0.0834 C 0 0 0 0 0 0 -10.8075 11.6043 -1.1473 C 0 0 0 0 0 0 -11.2586 10.8171 -2.1341 N 0 0 0 0 0 0 -10.3887 9.7379 -2.2154 N 0 0 0 0 0 0 -9.4704 9.9322 -1.2657 C 0 0 0 0 0 0 -9.7005 11.0712 -0.5944 N 0 0 0 0 0 0 -8.9584 11.5745 0.4975 C 0 0 0 0 0 0 -9.5501 11.6526 1.7768 C 0 0 0 0 0 0 -8.8149 12.1650 2.8633 C 0 0 0 0 0 0 -7.4882 12.5992 2.6752 C 0 0 0 0 0 0 -6.8957 12.5227 1.3997 C 0 0 0 0 0 0 -7.6293 12.0129 0.3110 C 0 0 0 0 0 0 -8.1338 8.8400 -0.8988 S 0 0 0 0 0 0 -8.3288 7.6607 -2.2815 C 0 0 0 0 0 0 -7.2623 6.5665 -2.3463 C 0 0 0 0 0 0 -7.2339 5.8103 -3.3150 O 0 0 0 0 0 0 -6.4030 6.4931 -1.3185 N 0 0 0 0 0 0 -5.3878 5.6029 -1.2114 N 0 0 0 0 0 0 -4.6556 5.6937 -0.1578 C 0 0 0 0 0 0 -3.5110 4.8081 0.1037 C 0 0 0 0 0 0 -2.7685 4.9884 1.2910 C 0 0 0 0 0 0 -1.6637 4.1616 1.5744 C 0 0 0 0 0 0 -1.2814 3.1412 0.6779 C 0 0 0 0 0 0 -2.0250 2.9605 -0.5089 C 0 0 0 0 0 0 -3.1318 3.7860 -0.7965 C 0 0 0 0 0 0 -0.0988 2.2618 0.9855 C 0 0 0 0 0 0 0.5316 2.4587 2.0488 O 0 0 0 0 0 0 -13.7213 15.9041 2.5458 H 0 0 0 0 0 0 -14.9079 17.1153 2.0778 H 0 0 0 0 0 0 -15.1219 15.4457 1.5894 H 0 0 0 0 0 0 -12.0510 17.9802 -0.1388 H 0 0 0 0 0 0 -13.1961 18.5869 1.0402 H 0 0 0 0 0 0 -11.9371 17.4805 1.5517 H 0 0 0 0 0 0 -15.2836 16.1719 -0.8838 H 0 0 0 0 0 0 -15.0720 17.8481 -0.4166 H 0 0 0 0 0 0 -13.9935 17.1231 -1.6021 H 0 0 0 0 0 0 -14.6175 14.0539 -0.1988 H 0 0 0 0 0 0 -13.4552 11.9922 -0.8791 H 0 0 0 0 0 0 -9.6654 14.0174 -0.5581 H 0 0 0 0 0 0 -10.7931 16.0656 0.1232 H 0 0 0 0 0 0 -10.5679 11.3223 1.9285 H 0 0 0 0 0 0 -9.2687 12.2228 3.8421 H 0 0 0 0 0 0 -6.9233 12.9882 3.5106 H 0 0 0 0 0 0 -5.8765 12.8520 1.2567 H 0 0 0 0 0 0 -7.1668 11.9551 -0.6643 H 0 0 0 0 0 0 -8.3075 8.2078 -3.2246 H 0 0 0 0 0 0 -9.3054 7.1809 -2.2123 H 0 0 0 0 0 0 -6.4987 7.1596 -0.5662 H 0 0 0 0 0 0 -4.8729 6.4565 0.5917 H 0 0 0 0 0 0 -3.0346 5.7602 1.9970 H 0 0 0 0 0 0 -1.0937 4.2985 2.4826 H 0 0 0 0 0 0 -1.7318 2.1784 -1.1952 H 0 0 0 0 0 0 -3.6827 3.6266 -1.7121 H 0 0 0 0 0 0 0.2131 1.3666 0.1691 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 22 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC02331604 > 22.7514 > 0.000149597 > 1 $$$$ ZINC02333724 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.4357 12.2589 1.3181 C 0 0 0 0 0 0 5.9970 11.6811 0.0981 O 0 0 0 0 0 0 5.0241 10.7041 0.1420 C 0 0 0 0 0 0 4.4550 10.2179 1.3452 C 0 0 0 0 0 0 3.4671 9.2172 1.3175 C 0 0 0 0 0 0 3.0330 8.6878 0.0876 C 0 0 0 0 0 0 3.5935 9.1672 -1.1135 C 0 0 0 0 0 0 4.5897 10.1757 -1.0958 C 0 0 0 0 0 0 5.1796 10.6856 -2.2340 O 0 0 0 0 0 0 4.7273 10.2299 -3.4992 C 0 0 0 0 0 0 1.9761 7.6014 0.0558 C 0 0 0 0 0 0 2.6020 6.1991 0.0730 C 0 0 0 0 0 0 1.5756 5.1608 0.0422 N 0 0 0 0 0 0 1.8491 3.8460 0.0383 C 0 0 0 0 0 0 3.0142 3.4510 0.0607 O 0 0 0 0 0 0 0.6850 2.9329 0.0067 C 0 0 0 0 0 0 -0.5730 3.4238 -0.0232 C 0 0 0 0 0 0 -1.7095 2.5290 -0.0506 C 0 0 0 0 0 0 -1.5386 1.1952 -0.0518 C 0 0 0 0 0 0 -2.6208 0.3157 -0.0771 N 0 0 0 0 0 0 -3.8368 0.7685 -0.0992 C 0 0 0 0 0 0 -5.0060 -0.0945 -0.1250 C 0 0 0 0 0 0 -6.2557 0.4079 -0.1454 C 0 0 0 0 0 0 -6.4817 1.8330 -0.1428 C 0 0 0 0 0 0 -5.4220 2.6572 -0.1199 C 0 0 0 0 0 0 -4.0895 2.1782 -0.0978 N 0 0 0 0 0 0 -3.0660 3.0897 -0.0751 C 0 0 0 0 0 0 -3.2504 4.3093 -0.0738 O 0 0 0 0 0 0 -0.2388 0.6549 -0.0238 N 0 0 0 0 0 0 0.8497 1.4960 0.0100 C 0 0 0 0 0 0 2.8688 1.6484 0.0603 H 0 0 0 0 0 0 -0.0431 -0.8228 -0.0113 C 0 0 0 0 0 0 0.2685 -1.3823 1.3732 C 0 0 0 0 0 0 -0.7195 -1.3185 2.3819 C 0 0 0 0 0 0 -0.4629 -1.8313 3.6676 C 0 0 0 0 0 0 0.7828 -2.4174 3.9558 C 0 0 0 0 0 0 1.7706 -2.4921 2.9566 C 0 0 0 0 0 0 1.5188 -1.9804 1.6693 C 0 0 0 0 0 0 2.7683 -2.0772 0.4805 Cl 0 0 0 0 0 0 6.8944 11.5142 1.9698 H 0 0 0 0 0 0 7.1887 13.0175 1.1048 H 0 0 0 0 0 0 5.6159 12.7483 1.8455 H 0 0 0 0 0 0 4.7623 10.5989 2.3066 H 0 0 0 0 0 0 3.0486 8.8614 2.2479 H 0 0 0 0 0 0 3.2486 8.7469 -2.0449 H 0 0 0 0 0 0 5.2725 10.7542 -4.2841 H 0 0 0 0 0 0 4.9115 9.1626 -3.6274 H 0 0 0 0 0 0 3.6657 10.4363 -3.6418 H 0 0 0 0 0 0 1.3625 7.7349 -0.8365 H 0 0 0 0 0 0 1.3106 7.7326 0.9104 H 0 0 0 0 0 0 3.2164 6.0775 0.9675 H 0 0 0 0 0 0 3.2681 6.0790 -0.7840 H 0 0 0 0 0 0 0.6173 5.4728 0.0255 H 0 0 0 0 0 0 -0.7781 4.4853 -0.0274 H 0 0 0 0 0 0 -4.9032 -1.1700 -0.1288 H 0 0 0 0 0 0 -7.1036 -0.2633 -0.1648 H 0 0 0 0 0 0 -7.4884 2.2307 -0.1595 H 0 0 0 0 0 0 -5.5470 3.7327 -0.1175 H 0 0 0 0 0 0 -0.9163 -1.3543 -0.3878 H 0 0 0 0 0 0 0.7300 -1.0776 -0.7332 H 0 0 0 0 0 0 -1.6902 -0.8887 2.1816 H 0 0 0 0 0 0 -1.2243 -1.7848 4.4348 H 0 0 0 0 0 0 0.9793 -2.8164 4.9417 H 0 0 0 0 0 0 2.7251 -2.9480 3.1808 H 0 0 0 0 0 0 2.0974 0.9684 0.0444 N 0 3 0 0 0 0 2.3281 -0.0168 0.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 26 1 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 58 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 65 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02333724 > 83.8624 > 0.000111375 > 1 $$$$ ZINC02335556 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -13.1748 16.8869 0.3810 C 0 0 0 0 0 0 -12.5557 15.5544 0.0137 C 0 0 0 0 0 0 -13.3519 14.3921 -0.0316 C 0 0 0 0 0 0 -12.7742 13.1531 -0.3708 C 0 0 0 0 0 0 -11.3966 13.0617 -0.6639 C 0 0 0 0 0 0 -10.6047 14.2309 -0.6231 C 0 0 0 0 0 0 -11.1802 15.4705 -0.2827 C 0 0 0 0 0 0 -10.8158 11.7609 -1.0014 C 0 0 0 0 0 0 -11.4237 10.8841 -1.8133 N 0 0 0 0 0 0 -10.5952 9.7728 -1.8960 N 0 0 0 0 0 0 -9.5415 10.0403 -1.1206 C 0 0 0 0 0 0 -9.6479 11.2547 -0.5597 N 0 0 0 0 0 0 -8.7404 11.8499 0.3447 C 0 0 0 0 0 0 -9.1278 12.0860 1.6808 C 0 0 0 0 0 0 -8.2269 12.6873 2.5804 C 0 0 0 0 0 0 -6.9346 13.0530 2.1505 C 0 0 0 0 0 0 -6.5489 12.8205 0.8144 C 0 0 0 0 0 0 -7.4491 12.2213 -0.0872 C 0 0 0 0 0 0 -5.9640 13.6951 3.1201 C 0 0 0 0 0 0 -8.1842 8.9507 -0.8299 S 0 0 0 0 0 0 -8.6037 7.6306 -2.0222 C 0 0 0 0 0 0 -7.5759 6.5019 -2.1156 C 0 0 0 0 0 0 -7.7106 5.6345 -2.9762 O 0 0 0 0 0 0 -6.5666 6.5242 -1.2318 N 0 0 0 0 0 0 -5.5581 5.6220 -1.1739 N 0 0 0 0 0 0 -4.6689 5.8159 -0.2650 C 0 0 0 0 0 0 -3.5076 4.9338 -0.0755 C 0 0 0 0 0 0 -2.5867 5.2329 0.9520 C 0 0 0 0 0 0 -1.4604 4.4132 1.1618 C 0 0 0 0 0 0 -1.2342 3.2815 0.3500 C 0 0 0 0 0 0 -2.1562 2.9820 -0.6769 C 0 0 0 0 0 0 -3.2852 3.8001 -0.8904 C 0 0 0 0 0 0 -0.0278 2.4103 0.5780 C 0 0 0 0 0 0 0.7633 2.7145 1.4991 O 0 0 0 0 0 0 -13.1245 17.0403 1.4592 H 0 0 0 0 0 0 -12.6507 17.7082 -0.1085 H 0 0 0 0 0 0 -14.2209 16.9275 0.0760 H 0 0 0 0 0 0 -14.4079 14.4437 0.1915 H 0 0 0 0 0 0 -13.3895 12.2650 -0.4076 H 0 0 0 0 0 0 -9.5512 14.1832 -0.8560 H 0 0 0 0 0 0 -10.5602 16.3550 -0.2526 H 0 0 0 0 0 0 -10.1157 11.8086 2.0197 H 0 0 0 0 0 0 -8.5322 12.8636 3.6018 H 0 0 0 0 0 0 -5.5604 13.0966 0.4759 H 0 0 0 0 0 0 -7.1425 12.0436 -1.1083 H 0 0 0 0 0 0 -6.0654 14.7801 3.0921 H 0 0 0 0 0 0 -6.1511 13.3580 4.1401 H 0 0 0 0 0 0 -4.9345 13.4391 2.8672 H 0 0 0 0 0 0 -8.7156 8.0670 -3.0152 H 0 0 0 0 0 0 -9.5663 7.1943 -1.7544 H 0 0 0 0 0 0 -6.5348 7.2787 -0.5616 H 0 0 0 0 0 0 -4.7575 6.6694 0.4091 H 0 0 0 0 0 0 -2.7306 6.0915 1.5899 H 0 0 0 0 0 0 -0.7539 4.6409 1.9477 H 0 0 0 0 0 0 -1.9826 2.1148 -1.2984 H 0 0 0 0 0 0 -3.9742 3.5486 -1.6836 H 0 0 0 0 0 0 0.1428 1.4146 -0.1600 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC02335556 > 23.9846 > 0.000102366 > 1 $$$$ ZINC02336926 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.7489 -1.4858 0.4314 C 0 0 0 0 0 0 -1.2700 -1.3160 0.8147 C 0 0 0 0 0 0 -0.3934 -1.2254 -0.3475 N 0 0 0 0 0 0 0.2253 -0.1425 -0.8738 C 0 0 0 0 0 0 1.0000 -0.4463 -1.9203 N 0 0 0 0 0 0 0.8852 -1.8037 -2.0984 N 0 0 0 0 0 0 0.0569 -2.2189 -1.1408 C 0 0 0 0 0 0 -0.4075 -3.9036 -0.8905 S 0 0 0 0 0 0 0.2656 -4.6214 -2.4315 C 0 0 0 0 0 0 -0.0123 -6.1128 -2.6200 C 0 0 0 0 0 0 0.2246 -6.6406 -3.7048 O 0 0 0 0 0 0 -0.5050 -6.7824 -1.5666 N 0 0 0 0 0 0 -0.7999 -8.1043 -1.5671 N 0 0 0 0 0 0 -1.2754 -8.6022 -0.4820 C 0 0 0 0 0 0 -1.6330 -10.0247 -0.3645 C 0 0 0 0 0 0 -1.4721 -10.9229 -1.4438 C 0 0 0 0 0 0 -1.8226 -12.2805 -1.3060 C 0 0 0 0 0 0 -2.3425 -12.7659 -0.0809 C 0 0 0 0 0 0 -2.5004 -11.8668 0.9915 C 0 0 0 0 0 0 -2.1505 -10.5094 0.8549 C 0 0 0 0 0 0 -2.7111 -14.0735 0.1451 O 0 0 0 0 0 0 -2.5800 -15.0070 -0.9205 C 0 0 0 0 0 0 -3.0191 -16.4038 -0.5180 C 0 0 0 0 0 0 -3.4895 -17.3033 -1.4982 C 0 0 0 0 0 0 -3.8805 -18.6075 -1.1359 C 0 0 0 0 0 0 -3.7971 -19.0204 0.2079 C 0 0 0 0 0 0 -3.3202 -18.1294 1.1887 C 0 0 0 0 0 0 -2.9293 -16.8254 0.8261 C 0 0 0 0 0 0 0.1148 1.2236 -0.3710 C 0 0 0 0 0 0 -1.1435 1.8499 -0.2436 C 0 0 0 0 0 0 -1.2356 3.1653 0.2520 C 0 0 0 0 0 0 -0.0686 3.8655 0.6202 C 0 0 0 0 0 0 1.1908 3.2469 0.4828 C 0 0 0 0 0 0 1.2811 1.9315 -0.0128 C 0 0 0 0 0 0 -0.1656 5.2826 1.1464 C 0 0 0 0 0 0 -3.3755 -1.5272 1.3227 H 0 0 0 0 0 0 -3.1061 -0.6602 -0.1832 H 0 0 0 0 0 0 -2.9146 -2.4078 -0.1266 H 0 0 0 0 0 0 -0.9433 -2.1570 1.4273 H 0 0 0 0 0 0 -1.1400 -0.4272 1.4325 H 0 0 0 0 0 0 -0.1520 -4.0883 -3.2864 H 0 0 0 0 0 0 1.3454 -4.4727 -2.4593 H 0 0 0 0 0 0 -0.6817 -6.2719 -0.7134 H 0 0 0 0 0 0 -1.4269 -7.9671 0.3925 H 0 0 0 0 0 0 -1.0772 -10.5752 -2.3884 H 0 0 0 0 0 0 -1.6808 -12.9265 -2.1586 H 0 0 0 0 0 0 -2.8963 -12.2267 1.9300 H 0 0 0 0 0 0 -2.2839 -9.8450 1.6962 H 0 0 0 0 0 0 -3.1826 -14.6817 -1.7703 H 0 0 0 0 0 0 -1.5397 -15.0642 -1.2442 H 0 0 0 0 0 0 -3.5531 -16.9945 -2.5315 H 0 0 0 0 0 0 -4.2434 -19.2916 -1.8893 H 0 0 0 0 0 0 -4.0967 -20.0205 0.4861 H 0 0 0 0 0 0 -3.2528 -18.4454 2.2197 H 0 0 0 0 0 0 -2.5610 -16.1470 1.5823 H 0 0 0 0 0 0 -2.0405 1.3270 -0.5370 H 0 0 0 0 0 0 -2.2043 3.6359 0.3413 H 0 0 0 0 0 0 2.0927 3.7784 0.7512 H 0 0 0 0 0 0 2.2484 1.4617 -0.1233 H 0 0 0 0 0 0 -0.1017 5.9942 0.3228 H 0 0 0 0 0 0 -1.1106 5.4425 1.6664 H 0 0 0 0 0 0 0.6429 5.4944 1.8467 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 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 41 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 12 43 1 0 0 0 13 14 2 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 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 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 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02336926 > 26.1424 > 0.000105081 > 1 $$$$ ZINC02337264 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.4015 -2.9003 1.1381 C 0 0 0 0 0 0 -0.0772 -2.3342 0.6008 C 0 0 0 0 0 0 -0.1518 -1.9653 -0.8086 N 0 0 0 0 0 0 -0.2250 -0.7368 -1.3732 C 0 0 0 0 0 0 -0.2252 -0.7804 -2.7092 N 0 0 0 0 0 0 -0.1514 -2.1096 -3.0476 N 0 0 0 0 0 0 -0.1018 -2.7691 -1.8909 C 0 0 0 0 0 0 0.0354 -4.5240 -1.7506 S 0 0 0 0 0 0 0.0057 -4.9641 -3.5255 C 0 0 0 0 0 0 0.0918 -6.4619 -3.8206 C 0 0 0 0 0 0 0.0664 -6.8509 -4.9865 O 0 0 0 0 0 0 0.1926 -7.2902 -2.7696 N 0 0 0 0 0 0 0.2795 -8.6388 -2.8601 N 0 0 0 0 0 0 0.3653 -9.2981 -1.7605 C 0 0 0 0 0 0 0.4665 -10.7654 -1.7329 C 0 0 0 0 0 0 0.4926 -11.5311 -2.9220 C 0 0 0 0 0 0 0.5947 -12.9347 -2.8634 C 0 0 0 0 0 0 0.6683 -13.5844 -1.6169 C 0 0 0 0 0 0 0.6339 -12.8310 -0.4243 C 0 0 0 0 0 0 0.5403 -11.4269 -0.4879 C 0 0 0 0 0 0 0.7100 -13.4393 0.8026 O 0 0 0 0 0 0 -0.2112 -14.4133 1.0924 C 0 0 0 0 0 0 -1.5967 -14.1458 1.0434 C 0 0 0 0 0 0 -2.5248 -15.1601 1.3509 C 0 0 0 0 0 0 -2.0713 -16.4433 1.7140 C 0 0 0 0 0 0 -0.6896 -16.7109 1.7715 C 0 0 0 0 0 0 0.2379 -15.6962 1.4634 C 0 0 0 0 0 0 -0.2688 0.5311 -0.6492 C 0 0 0 0 0 0 0.6742 1.5365 -0.9452 C 0 0 0 0 0 0 0.6528 2.7636 -0.2530 C 0 0 0 0 0 0 -0.3211 3.0041 0.7479 C 0 0 0 0 0 0 -1.2657 1.9980 1.0319 C 0 0 0 0 0 0 -1.2454 0.7720 0.3391 C 0 0 0 0 0 0 -0.4162 4.1699 1.4748 O 0 0 0 0 0 0 0.4993 5.2163 1.1855 C 0 0 0 0 0 0 -1.3157 -3.1405 2.1982 H 0 0 0 0 0 0 -2.2213 -2.1915 1.0273 H 0 0 0 0 0 0 -1.6856 -3.8159 0.6188 H 0 0 0 0 0 0 0.7199 -3.0687 0.7222 H 0 0 0 0 0 0 0.2265 -1.4649 1.1843 H 0 0 0 0 0 0 -0.9126 -4.5843 -3.9749 H 0 0 0 0 0 0 0.8363 -4.4721 -4.0327 H 0 0 0 0 0 0 0.2060 -6.8893 -1.8428 H 0 0 0 0 0 0 0.3644 -8.7718 -0.8043 H 0 0 0 0 0 0 0.4373 -11.0455 -3.8870 H 0 0 0 0 0 0 0.6172 -13.5121 -3.7763 H 0 0 0 0 0 0 0.7482 -14.6611 -1.5746 H 0 0 0 0 0 0 0.5239 -10.8633 0.4334 H 0 0 0 0 0 0 -1.9475 -13.1624 0.7666 H 0 0 0 0 0 0 -3.5842 -14.9528 1.3085 H 0 0 0 0 0 0 -2.7831 -17.2215 1.9503 H 0 0 0 0 0 0 -0.3402 -17.6936 2.0530 H 0 0 0 0 0 0 1.2976 -15.9001 1.5092 H 0 0 0 0 0 0 1.4167 1.3641 -1.7116 H 0 0 0 0 0 0 1.3936 3.5045 -0.5117 H 0 0 0 0 0 0 -2.0177 2.1753 1.7870 H 0 0 0 0 0 0 -1.9891 0.0231 0.5624 H 0 0 0 0 0 0 1.5287 4.9091 1.3751 H 0 0 0 0 0 0 0.4063 5.5533 0.1522 H 0 0 0 0 0 0 0.2863 6.0690 1.8301 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 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 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 21 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02337264 > 23.7793 > 0.000141847 > 1 $$$$ ZINC02337594 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -15.2341 4.8558 -0.6706 C 0 0 0 0 0 0 -15.4039 3.4652 -0.9023 O 0 0 0 0 0 0 -14.2889 2.6597 -0.8164 C 0 0 0 0 0 0 -14.4615 1.2926 -1.1130 C 0 0 0 0 0 0 -13.3744 0.3980 -1.0525 C 0 0 0 0 0 0 -12.0937 0.8595 -0.6852 C 0 0 0 0 0 0 -11.9141 2.2257 -0.3902 C 0 0 0 0 0 0 -12.9985 3.1209 -0.4545 C 0 0 0 0 0 0 -10.9711 -0.0738 -0.6087 C 0 0 0 0 0 0 -10.7279 -1.0014 -1.5486 N 0 0 0 0 0 0 -9.6014 -1.6999 -1.1313 N 0 0 0 0 0 0 -9.2415 -1.1517 0.0358 C 0 0 0 0 0 0 -10.0957 -0.1880 0.4067 N 0 0 0 0 0 0 -10.1230 0.5003 1.6413 C 0 0 0 0 0 0 -11.1795 0.2614 2.5476 C 0 0 0 0 0 0 -11.2233 0.9413 3.7808 C 0 0 0 0 0 0 -10.2119 1.8639 4.1128 C 0 0 0 0 0 0 -9.1576 2.1050 3.2106 C 0 0 0 0 0 0 -9.1123 1.4229 1.9801 C 0 0 0 0 0 0 -7.9029 -1.7221 1.0323 S 0 0 0 0 0 0 -6.6604 -1.9199 -0.2843 C 0 0 0 0 0 0 -5.3461 -1.2210 0.0389 C 0 0 0 0 0 0 -4.3268 -1.8809 0.2559 O 0 0 0 0 0 0 -5.3926 0.1149 0.0643 N 0 0 0 0 0 0 -4.3223 0.9433 0.0794 N 0 0 0 0 0 0 -4.6735 2.1687 0.2196 C 0 0 0 0 0 0 -3.8853 3.3057 -0.2479 C 0 0 0 0 0 0 -2.4737 3.2723 -0.2283 C 0 0 0 0 0 0 -1.7316 4.3812 -0.6793 C 0 0 0 0 0 0 -2.3993 5.5259 -1.1552 C 0 0 0 0 0 0 -3.8071 5.5558 -1.1927 C 0 0 0 0 0 0 -4.5605 4.4461 -0.7598 C 0 0 0 0 0 0 -5.9350 4.5315 -0.8344 O 0 0 0 0 0 0 -6.5766 3.6896 -1.8078 C 0 0 0 0 0 0 -7.6746 2.8206 -1.1672 C 0 0 0 0 0 0 -7.4496 1.5934 -1.0211 O 0 0 0 0 0 0 -16.1904 5.3620 -0.7999 H 0 0 0 0 0 0 -14.8923 5.0510 0.3468 H 0 0 0 0 0 0 -14.5299 5.2949 -1.3788 H 0 0 0 0 0 0 -15.4376 0.9287 -1.3962 H 0 0 0 0 0 0 -13.5166 -0.6461 -1.2899 H 0 0 0 0 0 0 -10.9311 2.5930 -0.1262 H 0 0 0 0 0 0 -12.7998 4.1563 -0.2255 H 0 0 0 0 0 0 -11.9592 -0.4415 2.2941 H 0 0 0 0 0 0 -12.0351 0.7578 4.4683 H 0 0 0 0 0 0 -10.2454 2.3919 5.0543 H 0 0 0 0 0 0 -8.3829 2.8192 3.4477 H 0 0 0 0 0 0 -8.3083 1.6242 1.2883 H 0 0 0 0 0 0 -7.0189 -1.5050 -1.2269 H 0 0 0 0 0 0 -6.4847 -2.9815 -0.4531 H 0 0 0 0 0 0 -6.2799 0.5839 -0.1807 H 0 0 0 0 0 0 -5.6551 2.4046 0.6356 H 0 0 0 0 0 0 -1.9634 2.3933 0.1394 H 0 0 0 0 0 0 -0.6523 4.3512 -0.6572 H 0 0 0 0 0 0 -1.8339 6.3797 -1.4981 H 0 0 0 0 0 0 -4.3213 6.4292 -1.5654 H 0 0 0 0 0 0 -7.0402 4.3258 -2.5614 H 0 0 0 0 0 0 -5.8691 3.0490 -2.3372 H 0 0 0 0 0 0 -8.7055 3.3968 -0.7632 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 21 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02337594 > 26.0636 > 0.000106665 > 1 $$$$ ZINC02338551 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 2.1987 2.4132 -1.7930 C 0 0 0 0 0 0 1.6588 2.5034 -0.3571 C 0 0 1 0 0 0 1.8786 1.5614 0.1508 H 0 0 0 0 0 0 2.3378 3.6223 0.4162 C 0 0 0 0 0 0 2.0747 4.9757 0.1034 C 0 0 0 0 0 0 2.7001 6.0070 0.8306 C 0 0 0 0 0 0 3.5929 5.6928 1.8727 C 0 0 0 0 0 0 3.8636 4.3471 2.1848 C 0 0 0 0 0 0 3.2392 3.3148 1.4581 C 0 0 0 0 0 0 0.2146 2.7106 -0.3576 N 0 0 0 0 0 0 -0.7170 1.7495 -0.4627 C 0 0 0 0 0 0 -0.3966 0.5713 -0.6204 O 0 0 0 0 0 0 -2.1234 2.1972 -0.3659 C 0 0 0 0 0 0 -2.4240 3.5104 -0.2530 C 0 0 0 0 0 0 -3.8020 3.9413 -0.1455 C 0 0 0 0 0 0 -4.8071 3.0492 -0.1709 C 0 0 0 0 0 0 -6.1414 3.4316 -0.0419 N 0 0 0 0 0 0 -6.4518 4.6841 0.0976 C 0 0 0 0 0 0 -7.8207 5.1528 0.2354 C 0 0 0 0 0 0 -8.1100 6.4608 0.3774 C 0 0 0 0 0 0 -7.0630 7.4534 0.3982 C 0 0 0 0 0 0 -5.7875 7.0528 0.2743 C 0 0 0 0 0 0 -5.4319 5.6904 0.1234 N 0 0 0 0 0 0 -4.1040 5.3695 0.0071 C 0 0 0 0 0 0 -3.2031 6.2116 0.0270 O 0 0 0 0 0 0 -4.5223 1.6805 -0.3077 N 0 0 0 0 0 0 -3.2185 1.2544 -0.3919 C 0 0 0 0 0 0 -1.9745 -0.3318 -0.5844 H 0 0 0 0 0 0 -5.6346 0.6956 -0.3576 C 0 0 0 0 0 0 -5.9317 0.1027 1.0302 C 0 0 0 0 0 0 -6.7452 -1.1714 0.9290 C 0 0 0 0 0 0 -8.0712 -1.1271 0.4573 C 0 0 0 0 0 0 -8.8168 -2.3134 0.3352 C 0 0 0 0 0 0 -8.2486 -3.5622 0.6884 C 0 0 0 0 0 0 -6.9235 -3.6085 1.1789 C 0 0 0 0 0 0 -6.1775 -2.4093 1.2953 C 0 0 0 0 0 0 -6.4214 -4.8492 1.5093 O 0 0 0 0 0 0 -5.2242 -4.9202 2.2680 C 0 0 0 0 0 0 -8.9193 -4.7627 0.5866 O 0 0 0 0 0 0 -10.2730 -4.7530 0.1588 C 0 0 0 0 0 0 1.7478 1.5829 -2.3372 H 0 0 0 0 0 0 2.0088 3.3267 -2.3571 H 0 0 0 0 0 0 3.2772 2.2498 -1.7890 H 0 0 0 0 0 0 1.4061 5.2342 -0.7044 H 0 0 0 0 0 0 2.5026 7.0412 0.5861 H 0 0 0 0 0 0 4.0764 6.4841 2.4282 H 0 0 0 0 0 0 4.5547 4.1076 2.9807 H 0 0 0 0 0 0 3.4600 2.2867 1.7075 H 0 0 0 0 0 0 -0.0716 3.6608 -0.1833 H 0 0 0 0 0 0 -1.6625 4.2781 -0.2343 H 0 0 0 0 0 0 -8.6489 4.4593 0.2273 H 0 0 0 0 0 0 -9.1401 6.7747 0.4773 H 0 0 0 0 0 0 -7.3019 8.5032 0.5119 H 0 0 0 0 0 0 -4.9718 7.7648 0.2847 H 0 0 0 0 0 0 -6.5421 1.1261 -0.7815 H 0 0 0 0 0 0 -5.3747 -0.0978 -1.0571 H 0 0 0 0 0 0 -5.0120 -0.0862 1.5858 H 0 0 0 0 0 0 -6.4998 0.8214 1.6237 H 0 0 0 0 0 0 -8.5308 -0.1880 0.1838 H 0 0 0 0 0 0 -9.8286 -2.2419 -0.0335 H 0 0 0 0 0 0 -5.1653 -2.4330 1.6664 H 0 0 0 0 0 0 -4.3635 -4.5923 1.6845 H 0 0 0 0 0 0 -5.2923 -4.3276 3.1815 H 0 0 0 0 0 0 -5.0472 -5.9554 2.5602 H 0 0 0 0 0 0 -10.6564 -5.7733 0.1600 H 0 0 0 0 0 0 -10.9002 -4.1655 0.8307 H 0 0 0 0 0 0 -10.3678 -4.3675 -0.8570 H 0 0 0 0 0 0 -2.9666 -0.0734 -0.5024 N 0 3 0 0 0 0 -3.6646 -0.8026 -0.5423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 23 1 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 68 2 0 0 0 28 68 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02338551 > 2_S_10_4_1_3 > 76.1584 > 7.35622e-05 > 1 > 2_S_10_4_1_3 $$$$ ZINC02339341 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.6536 -1.5282 0.7218 C 0 0 0 0 0 0 -1.1403 -1.3482 0.9228 C 0 0 0 0 0 0 -0.4143 -1.2287 -0.3368 N 0 0 0 0 0 0 0.1286 -0.1319 -0.9159 C 0 0 0 0 0 0 0.7708 -0.4119 -2.0544 N 0 0 0 0 0 0 0.6434 -1.7668 -2.2411 N 0 0 0 0 0 0 -0.0582 -2.2053 -1.1966 C 0 0 0 0 0 0 -0.4786 -3.8979 -0.9210 S 0 0 0 0 0 0 0.1033 -4.6048 -2.5040 C 0 0 0 0 0 0 -0.1438 -6.1045 -2.6696 C 0 0 0 0 0 0 0.1099 -6.6442 -3.7446 O 0 0 0 0 0 0 -0.6313 -6.7672 -1.6094 N 0 0 0 0 0 0 -0.9020 -8.0941 -1.5918 N 0 0 0 0 0 0 -1.3720 -8.5851 -0.5012 C 0 0 0 0 0 0 -1.7039 -10.0121 -0.3644 C 0 0 0 0 0 0 -1.5230 -10.9226 -1.4302 C 0 0 0 0 0 0 -1.8489 -12.2842 -1.2741 C 0 0 0 0 0 0 -2.3639 -12.7616 -0.0438 C 0 0 0 0 0 0 -2.5419 -11.8504 1.0152 C 0 0 0 0 0 0 -2.2165 -10.4888 0.8602 C 0 0 0 0 0 0 -2.7092 -14.0724 0.1999 O 0 0 0 0 0 0 -2.5582 -15.0183 -0.8521 C 0 0 0 0 0 0 -2.9731 -16.4170 -0.4311 C 0 0 0 0 0 0 -3.4241 -17.3387 -1.3997 C 0 0 0 0 0 0 -3.7925 -18.6445 -1.0201 C 0 0 0 0 0 0 -3.7058 -19.0368 0.3297 C 0 0 0 0 0 0 -3.2482 -18.1235 1.2991 C 0 0 0 0 0 0 -2.8798 -16.8179 0.9191 C 0 0 0 0 0 0 0.0758 1.2266 -0.3817 C 0 0 0 0 0 0 1.2716 1.9500 -0.1952 C 0 0 0 0 0 0 1.2421 3.2590 0.3254 C 0 0 0 0 0 0 0.0077 3.8669 0.6646 C 0 0 0 0 0 0 -1.1835 3.1411 0.4670 C 0 0 0 0 0 0 -1.1544 1.8333 -0.0547 C 0 0 0 0 0 0 -0.1163 5.1381 1.1797 O 0 0 0 0 0 0 1.0642 5.9081 1.3547 C 0 0 0 0 0 0 -3.1654 -1.5879 1.6828 H 0 0 0 0 0 0 -3.0916 -0.6989 0.1675 H 0 0 0 0 0 0 -2.8789 -2.4445 0.1756 H 0 0 0 0 0 0 -0.7332 -2.1959 1.4752 H 0 0 0 0 0 0 -0.9426 -0.4691 1.5365 H 0 0 0 0 0 0 -0.3883 -4.0885 -3.3293 H 0 0 0 0 0 0 1.1739 -4.4256 -2.6081 H 0 0 0 0 0 0 -0.8187 -6.2480 -0.7637 H 0 0 0 0 0 0 -1.5382 -7.9405 0.3637 H 0 0 0 0 0 0 -1.1313 -10.5811 -2.3786 H 0 0 0 0 0 0 -1.6924 -12.9396 -2.1169 H 0 0 0 0 0 0 -2.9343 -12.2040 1.9575 H 0 0 0 0 0 0 -2.3650 -9.8151 1.6914 H 0 0 0 0 0 0 -3.1640 -14.7160 -1.7080 H 0 0 0 0 0 0 -1.5161 -15.0613 -1.1722 H 0 0 0 0 0 0 -3.4901 -17.0458 -2.4375 H 0 0 0 0 0 0 -4.1407 -19.3457 -1.7647 H 0 0 0 0 0 0 -3.9882 -20.0382 0.6212 H 0 0 0 0 0 0 -3.1783 -18.4236 2.3346 H 0 0 0 0 0 0 -2.5263 -16.1223 1.6667 H 0 0 0 0 0 0 2.2171 1.4965 -0.4572 H 0 0 0 0 0 0 2.1811 3.7755 0.4520 H 0 0 0 0 0 0 -2.1302 3.5993 0.7141 H 0 0 0 0 0 0 -2.0807 1.3035 -0.2127 H 0 0 0 0 0 0 1.7457 5.4372 2.0643 H 0 0 0 0 0 0 1.5807 6.0672 0.4071 H 0 0 0 0 0 0 0.7990 6.8873 1.7533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 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 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 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02339341 > 27.4995 > 0.000122562 > 1 $$$$ ZINC02340181 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -15.2033 3.1962 2.3955 C 0 0 0 0 0 0 -14.3705 2.1507 1.6841 C 0 0 0 0 0 0 -14.0517 0.9377 2.3276 C 0 0 0 0 0 0 -13.2588 -0.0231 1.6702 C 0 0 0 0 0 0 -12.7767 0.2187 0.3661 C 0 0 0 0 0 0 -13.1137 1.4283 -0.2808 C 0 0 0 0 0 0 -13.9037 2.3913 0.3761 C 0 0 0 0 0 0 -11.9344 -0.7825 -0.2898 C 0 0 0 0 0 0 -12.2221 -2.0924 -0.2629 N 0 0 0 0 0 0 -11.2321 -2.7348 -0.9931 N 0 0 0 0 0 0 -10.3996 -1.7769 -1.4050 C 0 0 0 0 0 0 -10.7993 -0.5640 -0.9853 N 0 0 0 0 0 0 -10.1572 0.6789 -1.2011 C 0 0 0 0 0 0 -9.7771 1.4762 -0.1014 C 0 0 0 0 0 0 -9.1801 2.7313 -0.3100 C 0 0 0 0 0 0 -8.9324 3.2063 -1.6205 C 0 0 0 0 0 0 -9.2983 2.3952 -2.7130 C 0 0 0 0 0 0 -9.9124 1.1439 -2.5109 C 0 0 0 0 0 0 -8.3554 4.4249 -1.9047 O 0 0 0 0 0 0 -7.9880 5.2485 -0.8034 C 0 0 0 0 0 0 -8.9689 -2.1041 -2.3746 S 0 0 0 0 0 0 -7.7044 -1.7286 -1.1212 C 0 0 0 0 0 0 -6.7405 -0.6244 -1.5529 C 0 0 0 0 0 0 -6.2260 -0.6628 -2.6715 O 0 0 0 0 0 0 -6.4899 0.3367 -0.6532 N 0 0 0 0 0 0 -5.7010 1.4107 -0.8741 N 0 0 0 0 0 0 -5.4865 2.1369 0.1649 C 0 0 0 0 0 0 -4.7953 3.4344 0.1253 C 0 0 0 0 0 0 -4.4304 4.0244 -1.1073 C 0 0 0 0 0 0 -3.8150 5.2904 -1.1413 C 0 0 0 0 0 0 -3.5570 5.9775 0.0590 C 0 0 0 0 0 0 -3.9135 5.3966 1.2907 C 0 0 0 0 0 0 -4.5366 4.1303 1.3336 C 0 0 0 0 0 0 -4.8439 3.5627 2.5490 O 0 0 0 0 0 0 -5.8803 4.2138 3.2904 C 0 0 0 0 0 0 -7.2799 3.8309 2.7871 C 0 0 0 0 0 0 -7.5559 2.6130 2.6841 O 0 0 0 0 0 0 -15.1225 3.0902 3.4777 H 0 0 0 0 0 0 -14.8664 4.1995 2.1325 H 0 0 0 0 0 0 -16.2520 3.0984 2.1153 H 0 0 0 0 0 0 -14.4014 0.7424 3.3309 H 0 0 0 0 0 0 -13.0074 -0.9471 2.1710 H 0 0 0 0 0 0 -12.7554 1.6288 -1.2797 H 0 0 0 0 0 0 -14.1372 3.3197 -0.1247 H 0 0 0 0 0 0 -9.9461 1.1530 0.9167 H 0 0 0 0 0 0 -8.9182 3.3090 0.5648 H 0 0 0 0 0 0 -9.1038 2.7423 -3.7164 H 0 0 0 0 0 0 -10.1868 0.5446 -3.3665 H 0 0 0 0 0 0 -7.5352 6.1683 -1.1714 H 0 0 0 0 0 0 -8.8544 5.5240 -0.2005 H 0 0 0 0 0 0 -7.2549 4.7589 -0.1636 H 0 0 0 0 0 0 -7.1237 -2.6328 -0.9423 H 0 0 0 0 0 0 -8.1764 -1.4700 -0.1727 H 0 0 0 0 0 0 -6.9461 0.3386 0.2504 H 0 0 0 0 0 0 -5.8386 1.7954 1.1389 H 0 0 0 0 0 0 -4.6422 3.5117 -2.0349 H 0 0 0 0 0 0 -3.5510 5.7339 -2.0899 H 0 0 0 0 0 0 -3.0883 6.9500 0.0374 H 0 0 0 0 0 0 -3.7080 5.9219 2.2111 H 0 0 0 0 0 0 -5.8036 3.8995 4.3306 H 0 0 0 0 0 0 -5.7661 5.2983 3.2854 H 0 0 0 0 0 0 -8.0503 4.7655 2.4779 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 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 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC02340181 > 23.8606 > 9.90263e-05 > 1 $$$$ ZINC02340808 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.2398 4.9762 -2.1558 C 0 0 0 0 0 0 -8.9191 3.6842 -1.7560 C 0 0 0 0 0 0 -9.3824 2.7902 -2.7425 C 0 0 0 0 0 0 -9.9852 1.5737 -2.3669 C 0 0 0 0 0 0 -10.1164 1.2379 -1.0013 C 0 0 0 0 0 0 -9.6557 2.1371 -0.0179 C 0 0 0 0 0 0 -9.0702 3.3582 -0.3935 C 0 0 0 0 0 0 -10.7143 0.0148 -0.6170 N 0 0 0 0 0 0 -11.7907 -0.1509 0.1763 C 0 0 0 0 0 0 -12.0566 -1.4556 0.3415 N 0 0 0 0 0 0 -11.1000 -2.1527 -0.3856 N 0 0 0 0 0 0 -10.3085 -1.2264 -0.9317 C 0 0 0 0 0 0 -8.9311 -1.6125 -1.9555 S 0 0 0 0 0 0 -7.6123 -1.1526 -0.7882 C 0 0 0 0 0 0 -6.5337 -0.2776 -1.4231 C 0 0 0 0 0 0 -5.9414 -0.6574 -2.4366 O 0 0 0 0 0 0 -6.2973 0.8912 -0.8200 N 0 0 0 0 0 0 -5.2580 1.7208 -1.0738 N 0 0 0 0 0 0 -5.3896 2.8332 -0.4503 C 0 0 0 0 0 0 -4.2869 3.7086 -0.0677 C 0 0 0 0 0 0 -3.1217 3.8094 -0.8584 C 0 0 0 0 0 0 -2.0740 4.6666 -0.4692 C 0 0 0 0 0 0 -2.1876 5.4223 0.7137 C 0 0 0 0 0 0 -3.3419 5.3106 1.5135 C 0 0 0 0 0 0 -4.3900 4.4442 1.1431 C 0 0 0 0 0 0 -5.4899 4.3656 1.9721 O 0 0 0 0 0 0 -5.6459 3.1391 2.7076 C 0 0 0 0 0 0 -7.0245 2.4956 2.4629 C 0 0 0 0 0 0 -7.0728 1.4485 1.7708 O 0 0 0 0 0 0 -12.6060 0.9002 0.7843 C 0 0 0 0 0 0 -13.0573 2.0026 0.0248 C 0 0 0 0 0 0 -13.8340 3.0116 0.6278 C 0 0 0 0 0 0 -14.1677 2.9220 1.9931 C 0 0 0 0 0 0 -13.7257 1.8228 2.7544 C 0 0 0 0 0 0 -12.9489 0.8145 2.1503 C 0 0 0 0 0 0 -8.9734 5.6906 -2.5283 H 0 0 0 0 0 0 -7.7225 5.4243 -1.3063 H 0 0 0 0 0 0 -7.5023 4.7909 -2.9370 H 0 0 0 0 0 0 -9.2634 3.0265 -3.7894 H 0 0 0 0 0 0 -10.3271 0.8909 -3.1307 H 0 0 0 0 0 0 -9.7186 1.8982 1.0369 H 0 0 0 0 0 0 -8.7077 4.0146 0.3870 H 0 0 0 0 0 0 -7.1445 -2.0622 -0.4143 H 0 0 0 0 0 0 -8.0314 -0.6449 0.0828 H 0 0 0 0 0 0 -6.8007 1.1157 0.0537 H 0 0 0 0 0 0 -6.3757 3.1355 -0.0962 H 0 0 0 0 0 0 -3.0383 3.2294 -1.7666 H 0 0 0 0 0 0 -1.1866 4.7432 -1.0800 H 0 0 0 0 0 0 -1.3878 6.0832 1.0132 H 0 0 0 0 0 0 -3.4275 5.8825 2.4255 H 0 0 0 0 0 0 -4.8627 2.4147 2.4769 H 0 0 0 0 0 0 -5.5571 3.3618 3.7705 H 0 0 0 0 0 0 -12.7983 2.0801 -1.0208 H 0 0 0 0 0 0 -14.1639 3.8583 0.0442 H 0 0 0 0 0 0 -14.7538 3.7004 2.4591 H 0 0 0 0 0 0 -13.9703 1.7558 3.8042 H 0 0 0 0 0 0 -12.5997 -0.0240 2.7363 H 0 0 0 0 0 0 -8.0282 3.0853 2.9141 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02340808 > 27.1781 > 0.000165185 > 1 $$$$ ZINC02341058 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 10.4851 -4.8912 -3.3244 C 0 0 0 0 0 0 10.7269 -5.8363 -2.1400 C 0 0 0 0 0 0 12.1915 -5.8873 -1.7211 C 0 0 0 0 0 0 12.9885 -6.9575 -2.1804 C 0 0 0 0 0 0 14.3429 -7.0501 -1.8120 C 0 0 0 0 0 0 14.9112 -6.0672 -0.9830 C 0 0 0 0 0 0 14.1275 -4.9927 -0.5230 C 0 0 0 0 0 0 12.7611 -4.8942 -0.8816 C 0 0 0 0 0 0 11.9318 -3.8151 -0.4721 N 0 0 0 0 0 0 12.0912 -2.8957 0.4949 C 0 0 0 0 0 0 13.0554 -2.8351 1.2531 O 0 0 0 0 0 0 10.9644 -1.8715 0.6398 C 0 0 0 0 0 0 9.5413 -2.1501 -0.4738 S 0 0 0 0 0 0 8.5541 -0.7596 -0.0269 C 0 0 0 0 0 0 8.8577 0.1457 0.9102 N 0 0 0 0 0 0 7.8049 1.0558 0.9264 N 0 0 0 0 0 0 6.9403 0.6339 -0.0033 C 0 0 0 0 0 0 7.3802 -0.4799 -0.6098 N 0 0 0 0 0 0 6.7486 -1.1990 -1.6455 C 0 0 0 0 0 0 5.6572 -2.0430 -1.3589 C 0 0 0 0 0 0 5.0253 -2.7582 -2.3942 C 0 0 0 0 0 0 5.4838 -2.6406 -3.7303 C 0 0 0 0 0 0 6.5789 -1.7966 -4.0028 C 0 0 0 0 0 0 7.2103 -1.0765 -2.9712 C 0 0 0 0 0 0 4.9291 -3.3026 -4.8030 O 0 0 0 0 0 0 3.8088 -4.1442 -4.5709 C 0 0 0 0 0 0 3.3742 -4.7460 -5.9082 C 0 0 0 0 0 0 5.6512 1.3134 -0.3457 C 0 0 0 0 0 0 4.6015 0.4582 0.0886 O 0 0 0 0 0 0 3.3067 0.8114 -0.2168 C 0 0 0 0 0 0 2.2989 -0.1120 0.1270 C 0 0 0 0 0 0 0.9456 0.1607 -0.1505 C 0 0 0 0 0 0 0.5861 1.3683 -0.7768 C 0 0 0 0 0 0 1.5820 2.3009 -1.1220 C 0 0 0 0 0 0 2.9359 2.0275 -0.8442 C 0 0 0 0 0 0 9.4312 -4.8789 -3.6036 H 0 0 0 0 0 0 10.7770 -3.8676 -3.0900 H 0 0 0 0 0 0 11.0569 -5.2065 -4.1978 H 0 0 0 0 0 0 10.3968 -6.8408 -2.4078 H 0 0 0 0 0 0 10.1079 -5.5472 -1.2899 H 0 0 0 0 0 0 12.5629 -7.7168 -2.8202 H 0 0 0 0 0 0 14.9462 -7.8733 -2.1666 H 0 0 0 0 0 0 15.9519 -6.1316 -0.7009 H 0 0 0 0 0 0 14.6028 -4.2493 0.0986 H 0 0 0 0 0 0 11.0499 -3.7361 -0.9568 H 0 0 0 0 0 0 11.3806 -0.8811 0.4523 H 0 0 0 0 0 0 10.6191 -1.8822 1.6742 H 0 0 0 0 0 0 5.2967 -2.1391 -0.3445 H 0 0 0 0 0 0 4.1899 -3.3903 -2.1356 H 0 0 0 0 0 0 6.9360 -1.7025 -5.0181 H 0 0 0 0 0 0 8.0496 -0.4363 -3.2019 H 0 0 0 0 0 0 4.0706 -4.9444 -3.8767 H 0 0 0 0 0 0 2.9848 -3.5724 -4.1410 H 0 0 0 0 0 0 3.0981 -3.9642 -6.6160 H 0 0 0 0 0 0 4.1797 -5.3309 -6.3527 H 0 0 0 0 0 0 2.5135 -5.4025 -5.7804 H 0 0 0 0 0 0 5.6122 1.4808 -1.4232 H 0 0 0 0 0 0 5.6028 2.2776 0.1626 H 0 0 0 0 0 0 2.5687 -1.0398 0.6098 H 0 0 0 0 0 0 0.1841 -0.5564 0.1195 H 0 0 0 0 0 0 -0.4522 1.5803 -0.9893 H 0 0 0 0 0 0 1.3066 3.2301 -1.5995 H 0 0 0 0 0 0 3.6671 2.7716 -1.1202 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 39 1 0 0 0 2 40 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 28 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 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 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02341058 > 10.6818 > 8.55161e-05 > 1 $$$$ ZINC02341330 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.3996 -9.0685 -1.2760 C 0 0 0 0 0 0 -5.7220 -7.9158 -0.5644 C 0 0 0 0 0 0 -6.4665 -7.0732 0.2855 C 0 0 0 0 0 0 -5.8346 -6.0042 0.9503 C 0 0 0 0 0 0 -4.4550 -5.7657 0.7721 C 0 0 0 0 0 0 -3.7116 -6.6197 -0.0727 C 0 0 0 0 0 0 -4.3420 -7.6884 -0.7394 C 0 0 0 0 0 0 -3.8224 -4.6412 1.4634 C 0 0 0 0 0 0 -4.0826 -4.3365 2.7428 N 0 0 0 0 0 0 -3.3192 -3.2196 3.0531 N 0 0 0 0 0 0 -2.6518 -2.9089 1.9398 C 0 0 0 0 0 0 -2.9378 -3.7654 0.9472 N 0 0 0 0 0 0 -2.4471 -3.7203 -0.3765 C 0 0 0 0 0 0 -3.3246 -3.4371 -1.4452 C 0 0 0 0 0 0 -2.8385 -3.4055 -2.7666 C 0 0 0 0 0 0 -1.4763 -3.6556 -3.0234 C 0 0 0 0 0 0 -0.5988 -3.9387 -1.9587 C 0 0 0 0 0 0 -1.0824 -3.9725 -0.6364 C 0 0 0 0 0 0 -1.5514 -1.5392 1.7618 S 0 0 0 0 0 0 -1.5755 -0.9239 3.4829 C 0 0 0 0 0 0 -0.6920 0.2977 3.7368 C 0 0 0 0 0 0 -0.5198 0.6932 4.8874 O 0 0 0 0 0 0 -0.1434 0.8891 2.6655 N 0 0 0 0 0 0 0.6602 1.9787 2.7160 N 0 0 0 0 0 0 1.1132 2.4181 1.5996 C 0 0 0 0 0 0 1.9783 3.5656 1.4987 C 0 0 0 0 0 0 2.4155 3.9692 0.2879 C 0 0 0 0 0 0 3.3032 5.1202 0.0128 C 0 0 0 0 0 0 3.7909 5.9335 1.0633 C 0 0 0 0 0 0 4.6343 7.0271 0.7987 C 0 0 0 0 0 0 5.0020 7.3224 -0.5238 C 0 0 0 0 0 0 4.5257 6.5238 -1.5789 C 0 0 0 0 0 0 3.6740 5.4176 -1.3254 C 0 0 0 0 0 0 3.1811 4.6044 -2.3278 O 0 0 0 0 0 0 3.5367 4.8896 -3.6728 C 0 0 0 0 0 0 -5.9065 -9.2862 -2.2238 H 0 0 0 0 0 0 -6.3649 -9.9650 -0.6565 H 0 0 0 0 0 0 -7.4441 -8.8367 -1.4866 H 0 0 0 0 0 0 -7.5232 -7.2435 0.4349 H 0 0 0 0 0 0 -6.4098 -5.3632 1.6037 H 0 0 0 0 0 0 -2.6520 -6.4631 -0.2098 H 0 0 0 0 0 0 -3.7602 -8.3340 -1.3817 H 0 0 0 0 0 0 -4.3722 -3.2487 -1.2565 H 0 0 0 0 0 0 -3.5121 -3.1909 -3.5839 H 0 0 0 0 0 0 -1.1048 -3.6313 -4.0382 H 0 0 0 0 0 0 0.4460 -4.1312 -2.1566 H 0 0 0 0 0 0 -0.4036 -4.1922 0.1755 H 0 0 0 0 0 0 -1.2550 -1.7218 4.1538 H 0 0 0 0 0 0 -2.5978 -0.6652 3.7605 H 0 0 0 0 0 0 -0.3291 0.4950 1.7539 H 0 0 0 0 0 0 0.8670 1.9426 0.6482 H 0 0 0 0 0 0 2.2508 4.0707 2.4120 H 0 0 0 0 0 0 2.1010 3.4139 -0.5849 H 0 0 0 0 0 0 3.5271 5.7333 2.0896 H 0 0 0 0 0 0 4.9978 7.6379 1.6125 H 0 0 0 0 0 0 5.6498 8.1619 -0.7301 H 0 0 0 0 0 0 4.8322 6.7852 -2.5794 H 0 0 0 0 0 0 3.1900 5.8783 -3.9763 H 0 0 0 0 0 0 4.6147 4.8197 -3.8240 H 0 0 0 0 0 0 3.0649 4.1601 -4.3309 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02341330 > 25.7906 > 7.4077e-05 > 1 $$$$ ZINC02342716 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.7708 -2.1276 -2.0572 C 0 0 0 0 0 0 -0.4498 -1.6368 -1.2622 C 0 0 0 0 0 0 -0.1783 -1.5060 0.1651 N 0 0 0 0 0 0 0.0142 -0.3885 0.9049 C 0 0 0 0 0 0 0.1869 -0.6512 2.2042 N 0 0 0 0 0 0 0.1078 -2.0167 2.3310 N 0 0 0 0 0 0 -0.1176 -2.4759 1.1008 C 0 0 0 0 0 0 -0.3371 -4.1815 0.6994 S 0 0 0 0 0 0 -0.1790 -4.9005 2.3737 C 0 0 0 0 0 0 -0.3221 -6.4214 2.4379 C 0 0 0 0 0 0 -0.3072 -6.9844 3.5304 O 0 0 0 0 0 0 -0.4614 -7.0737 1.2737 N 0 0 0 0 0 0 -0.5899 -8.4166 1.1542 N 0 0 0 0 0 0 -0.7681 -8.8839 -0.0296 C 0 0 0 0 0 0 -0.9176 -10.3329 -0.3028 C 0 0 0 0 0 0 -0.0632 -10.9464 -1.2716 C 0 0 0 0 0 0 0.9478 -10.2274 -1.9679 C 0 0 0 0 0 0 1.7742 -10.8611 -2.9153 C 0 0 0 0 0 0 1.6134 -12.2294 -3.1881 C 0 0 0 0 0 0 0.6269 -12.9625 -2.5072 C 0 0 0 0 0 0 -0.2027 -12.3308 -1.5568 C 0 0 0 0 0 0 -1.1713 -13.0989 -0.8915 C 0 0 0 0 0 0 -2.0206 -12.5077 0.0577 C 0 0 0 0 0 0 -1.9102 -11.1235 0.3608 C 0 0 0 0 0 0 -2.8213 -10.5851 1.3105 C 0 0 0 0 0 0 -3.7842 -11.3937 1.9434 C 0 0 0 0 0 0 -3.8668 -12.7617 1.6380 C 0 0 0 0 0 0 -2.9865 -13.3160 0.6938 C 0 0 0 0 0 0 0.0111 0.9804 0.3952 C 0 0 0 0 0 0 -0.8468 1.9383 0.9735 C 0 0 0 0 0 0 -0.8695 3.2620 0.4912 C 0 0 0 0 0 0 -0.0259 3.6484 -0.5799 C 0 0 0 0 0 0 0.8350 2.6879 -1.1466 C 0 0 0 0 0 0 0.8590 1.3651 -0.6638 C 0 0 0 0 0 0 0.0175 4.9163 -1.1158 O 0 0 0 0 0 0 -0.8124 5.9152 -0.5411 C 0 0 0 0 0 0 1.6241 -1.4597 -1.9454 H 0 0 0 0 0 0 1.0856 -3.1205 -1.7350 H 0 0 0 0 0 0 0.5384 -2.1888 -3.1208 H 0 0 0 0 0 0 -1.2830 -2.3286 -1.3917 H 0 0 0 0 0 0 -0.7941 -0.6786 -1.6519 H 0 0 0 0 0 0 0.7936 -4.6358 2.7897 H 0 0 0 0 0 0 -0.9352 -4.4623 3.0260 H 0 0 0 0 0 0 -0.4807 -6.5322 0.4215 H 0 0 0 0 0 0 -0.7916 -8.2097 -0.8871 H 0 0 0 0 0 0 1.1249 -9.1781 -1.7896 H 0 0 0 0 0 0 2.5373 -10.2955 -3.4305 H 0 0 0 0 0 0 2.2485 -12.7176 -3.9133 H 0 0 0 0 0 0 0.5125 -14.0162 -2.7172 H 0 0 0 0 0 0 -1.2665 -14.1519 -1.1136 H 0 0 0 0 0 0 -2.8065 -9.5416 1.5843 H 0 0 0 0 0 0 -4.4580 -10.9595 2.6680 H 0 0 0 0 0 0 -4.6041 -13.3834 2.1251 H 0 0 0 0 0 0 -3.0587 -14.3682 0.4596 H 0 0 0 0 0 0 -1.4891 1.6539 1.7950 H 0 0 0 0 0 0 -1.5419 3.9619 0.9631 H 0 0 0 0 0 0 1.4884 2.9750 -1.9576 H 0 0 0 0 0 0 1.5385 0.6514 -1.1028 H 0 0 0 0 0 0 -1.8685 5.6599 -0.6373 H 0 0 0 0 0 0 -0.5729 6.0760 0.5109 H 0 0 0 0 0 0 -0.6531 6.8589 -1.0628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 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 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 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 1 0 0 0 14 45 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 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02342716 > 40.661 > 0.000114603 > 1 $$$$ ZINC02346238 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 10.6700 -5.4896 -2.9011 C 0 0 0 0 0 0 10.7511 -6.2473 -1.5678 C 0 0 0 0 0 0 10.0726 -7.6254 -1.6712 C 0 0 0 0 0 0 12.1981 -6.3025 -1.0561 C 0 0 0 0 0 0 13.0235 -7.4018 -1.3916 C 0 0 0 0 0 0 14.3496 -7.4786 -0.9293 C 0 0 0 0 0 0 14.8743 -6.4482 -0.1321 C 0 0 0 0 0 0 14.0752 -5.3390 0.1960 C 0 0 0 0 0 0 12.7362 -5.2548 -0.2570 C 0 0 0 0 0 0 11.9212 -4.1211 0.0106 N 0 0 0 0 0 0 12.0028 -3.1863 0.9723 C 0 0 0 0 0 0 12.8704 -3.1485 1.8409 O 0 0 0 0 0 0 10.9130 -2.1132 0.9580 C 0 0 0 0 0 0 9.5812 -2.4078 -0.2597 S 0 0 0 0 0 0 8.5794 -0.9948 0.0677 C 0 0 0 0 0 0 8.8658 -0.0179 0.9357 N 0 0 0 0 0 0 7.8070 0.8830 0.8696 N 0 0 0 0 0 0 6.9567 0.3848 -0.0353 C 0 0 0 0 0 0 7.4114 -0.7688 -0.5494 N 0 0 0 0 0 0 6.7966 -1.5707 -1.5331 C 0 0 0 0 0 0 5.7122 -2.4035 -1.1922 C 0 0 0 0 0 0 5.0974 -3.2021 -2.1756 C 0 0 0 0 0 0 5.5661 -3.1799 -3.5131 C 0 0 0 0 0 0 6.6539 -2.3457 -3.8400 C 0 0 0 0 0 0 7.2683 -1.5427 -2.8606 C 0 0 0 0 0 0 5.0276 -3.9277 -4.5361 O 0 0 0 0 0 0 3.9155 -4.7613 -4.2438 C 0 0 0 0 0 0 5.6672 1.0259 -0.4434 C 0 0 0 0 0 0 4.6184 0.1967 0.0408 O 0 0 0 0 0 0 3.3248 0.5168 -0.3034 C 0 0 0 0 0 0 2.3191 -0.3847 0.0995 C 0 0 0 0 0 0 0.9671 -0.1431 -0.2113 C 0 0 0 0 0 0 0.6068 1.0110 -0.9311 C 0 0 0 0 0 0 1.6006 1.9214 -1.3363 C 0 0 0 0 0 0 2.9532 1.6792 -1.0252 C 0 0 0 0 0 0 11.2440 -5.9967 -3.6774 H 0 0 0 0 0 0 9.6393 -5.4074 -3.2478 H 0 0 0 0 0 0 11.0659 -4.4780 -2.8078 H 0 0 0 0 0 0 10.1546 -5.7010 -0.8369 H 0 0 0 0 0 0 10.1411 -8.1678 -0.7274 H 0 0 0 0 0 0 9.0137 -7.5174 -1.9076 H 0 0 0 0 0 0 10.5094 -8.2464 -2.4526 H 0 0 0 0 0 0 12.6545 -8.2039 -2.0112 H 0 0 0 0 0 0 14.9658 -8.3269 -1.1900 H 0 0 0 0 0 0 15.8938 -6.5000 0.2210 H 0 0 0 0 0 0 14.5186 -4.5530 0.7886 H 0 0 0 0 0 0 11.1040 -4.0212 -0.5732 H 0 0 0 0 0 0 11.3838 -1.1511 0.7538 H 0 0 0 0 0 0 10.4789 -2.0511 1.9566 H 0 0 0 0 0 0 5.3441 -2.4271 -0.1763 H 0 0 0 0 0 0 4.2670 -3.8230 -1.8768 H 0 0 0 0 0 0 7.0188 -2.3239 -4.8566 H 0 0 0 0 0 0 8.1023 -0.9118 -3.1323 H 0 0 0 0 0 0 4.1715 -5.5237 -3.5068 H 0 0 0 0 0 0 3.0652 -4.1804 -3.8840 H 0 0 0 0 0 0 3.6022 -5.2747 -5.1528 H 0 0 0 0 0 0 5.6407 1.1119 -1.5307 H 0 0 0 0 0 0 5.6051 2.0250 -0.0094 H 0 0 0 0 0 0 2.5895 -1.2713 0.6541 H 0 0 0 0 0 0 0.2072 -0.8428 0.1049 H 0 0 0 0 0 0 -0.4305 1.1991 -1.1693 H 0 0 0 0 0 0 1.3245 2.8098 -1.8858 H 0 0 0 0 0 0 3.6827 2.4051 -1.3498 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 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 18 28 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 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 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 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC02346238 > 14.3225 > 8.22642e-05 > 1 $$$$ ZINC02347605 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.3488 11.0591 3.2276 C 0 0 0 0 0 0 -3.2794 10.5672 2.1382 C 0 0 0 0 0 0 -2.8347 10.5061 0.8015 C 0 0 0 0 0 0 -3.7013 10.0538 -0.2118 C 0 0 0 0 0 0 -5.0181 9.6595 0.1083 C 0 0 0 0 0 0 -5.4637 9.7219 1.4456 C 0 0 0 0 0 0 -4.5960 10.1759 2.4572 C 0 0 0 0 0 0 -5.8942 9.2203 -0.9086 N 0 0 0 0 0 0 -7.0262 9.8187 -1.3284 C 0 0 0 0 0 0 -7.6186 9.0771 -2.2748 N 0 0 0 0 0 0 -6.8198 7.9582 -2.4666 N 0 0 0 0 0 0 -5.7980 8.0850 -1.6174 C 0 0 0 0 0 0 -4.4922 6.9138 -1.4139 S 0 0 0 0 0 0 -4.9234 5.7637 -2.7676 C 0 0 0 0 0 0 -3.9667 4.5823 -2.9289 C 0 0 0 0 0 0 -4.0561 3.8596 -3.9185 O 0 0 0 0 0 0 -3.0636 4.3900 -1.9562 N 0 0 0 0 0 0 -2.1477 3.3916 -1.9443 N 0 0 0 0 0 0 -1.3454 3.3504 -0.9449 C 0 0 0 0 0 0 -0.3212 2.3478 -0.7994 C 0 0 0 0 0 0 0.4878 2.3643 0.2789 C 0 0 0 0 0 0 1.5739 1.4090 0.5610 C 0 0 0 0 0 0 1.8890 0.3386 -0.3084 C 0 0 0 0 0 0 2.9362 -0.5515 0.0012 C 0 0 0 0 0 0 3.6807 -0.3826 1.1832 C 0 0 0 0 0 0 3.3757 0.6787 2.0552 C 0 0 0 0 0 0 2.3283 1.5678 1.7440 C 0 0 0 0 0 0 -7.5852 11.0830 -0.8466 C 0 0 0 0 0 0 -6.7659 12.2109 -0.6233 C 0 0 0 0 0 0 -7.3198 13.4151 -0.1457 C 0 0 0 0 0 0 -8.7095 13.5124 0.1127 C 0 0 0 0 0 0 -9.5230 12.3862 -0.1201 C 0 0 0 0 0 0 -8.9695 11.1822 -0.5969 C 0 0 0 0 0 0 -9.3347 14.6465 0.5814 O 0 0 0 0 0 0 -8.5445 15.8056 0.8013 C 0 0 0 0 0 0 -2.4584 12.1359 3.3586 H 0 0 0 0 0 0 -2.5708 10.5733 4.1783 H 0 0 0 0 0 0 -1.3085 10.8476 2.9784 H 0 0 0 0 0 0 -1.8284 10.8072 0.5472 H 0 0 0 0 0 0 -3.3520 10.0118 -1.2337 H 0 0 0 0 0 0 -6.4722 9.4279 1.6999 H 0 0 0 0 0 0 -4.9473 10.2241 3.4781 H 0 0 0 0 0 0 -4.9500 6.3126 -3.7097 H 0 0 0 0 0 0 -5.9254 5.3672 -2.6010 H 0 0 0 0 0 0 -3.0509 5.0377 -1.1810 H 0 0 0 0 0 0 -1.3915 4.0817 -0.1356 H 0 0 0 0 0 0 -0.2334 1.6014 -1.5738 H 0 0 0 0 0 0 0.3545 3.1362 1.0247 H 0 0 0 0 0 0 1.3364 0.1830 -1.2219 H 0 0 0 0 0 0 3.1670 -1.3652 -0.6710 H 0 0 0 0 0 0 4.4836 -1.0658 1.4200 H 0 0 0 0 0 0 3.9450 0.8114 2.9637 H 0 0 0 0 0 0 2.1074 2.3768 2.4246 H 0 0 0 0 0 0 -5.7056 12.1603 -0.8210 H 0 0 0 0 0 0 -6.6560 14.2509 0.0128 H 0 0 0 0 0 0 -10.5850 12.4494 0.0679 H 0 0 0 0 0 0 -9.6105 10.3298 -0.7731 H 0 0 0 0 0 0 -7.7804 15.6291 1.5595 H 0 0 0 0 0 0 -8.0694 16.1448 -0.1202 H 0 0 0 0 0 0 -9.1829 16.6133 1.1590 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02347605 > 20.7431 > 6.77427e-05 > 1 $$$$ ZINC02347807 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -16.0143 2.2792 1.9412 C 0 0 0 0 0 0 -14.9415 1.5699 1.1418 C 0 0 0 0 0 0 -14.8532 0.1632 1.1624 C 0 0 0 0 0 0 -13.8490 -0.4921 0.4231 C 0 0 0 0 0 0 -12.9219 0.2495 -0.3411 C 0 0 0 0 0 0 -13.0210 1.6587 -0.3639 C 0 0 0 0 0 0 -14.0223 2.3157 0.3767 C 0 0 0 0 0 0 -11.8763 -0.4527 -1.0887 C 0 0 0 0 0 0 -12.0993 -1.6016 -1.7455 N 0 0 0 0 0 0 -10.8924 -1.9746 -2.3269 N 0 0 0 0 0 0 -10.0138 -1.0347 -1.9750 C 0 0 0 0 0 0 -10.5840 -0.0923 -1.2097 N 0 0 0 0 0 0 -9.9350 1.0129 -0.6186 C 0 0 0 0 0 0 -9.8139 1.0920 0.7865 C 0 0 0 0 0 0 -9.1462 2.1834 1.3748 C 0 0 0 0 0 0 -8.6055 3.1964 0.5606 C 0 0 0 0 0 0 -8.7294 3.1191 -0.8386 C 0 0 0 0 0 0 -9.3914 2.0298 -1.4311 C 0 0 0 0 0 0 -8.3126 -1.0486 -2.4185 S 0 0 0 0 0 0 -7.6653 -1.6180 -0.8190 C 0 0 0 0 0 0 -6.2533 -1.1271 -0.5190 C 0 0 0 0 0 0 -5.3675 -1.9526 -0.2936 O 0 0 0 0 0 0 -6.0612 0.2016 -0.4788 N 0 0 0 0 0 0 -4.8716 0.7775 -0.1871 N 0 0 0 0 0 0 -4.8631 2.0564 -0.0377 C 0 0 0 0 0 0 -3.6221 2.8030 0.2351 C 0 0 0 0 0 0 -2.3628 2.2281 -0.0601 C 0 0 0 0 0 0 -1.1716 2.9394 0.1795 C 0 0 0 0 0 0 -1.2269 4.2345 0.7248 C 0 0 0 0 0 0 -2.4731 4.8124 1.0306 C 0 0 0 0 0 0 -3.6742 4.1094 0.7835 C 0 0 0 0 0 0 -4.8777 4.6662 1.1463 O 0 0 0 0 0 0 -5.2159 5.8969 0.5008 C 0 0 0 0 0 0 -6.2017 5.6618 -0.6476 C 0 0 0 0 0 0 -5.8862 4.8286 -1.5257 O 0 0 0 0 0 0 -15.6334 2.5441 2.9277 H 0 0 0 0 0 0 -16.3311 3.1935 1.4384 H 0 0 0 0 0 0 -16.8913 1.6442 2.0689 H 0 0 0 0 0 0 -15.5521 -0.4199 1.7444 H 0 0 0 0 0 0 -13.7857 -1.5709 0.4412 H 0 0 0 0 0 0 -12.3287 2.2467 -0.9494 H 0 0 0 0 0 0 -14.0769 3.3950 0.3532 H 0 0 0 0 0 0 -10.2293 0.3196 1.4172 H 0 0 0 0 0 0 -9.0469 2.2509 2.4482 H 0 0 0 0 0 0 -8.0889 4.0438 0.9931 H 0 0 0 0 0 0 -8.3049 3.9040 -1.4535 H 0 0 0 0 0 0 -9.4688 1.9843 -2.5081 H 0 0 0 0 0 0 -7.6847 -2.7079 -0.8059 H 0 0 0 0 0 0 -8.3093 -1.2879 -0.0053 H 0 0 0 0 0 0 -6.8156 0.8456 -0.6806 H 0 0 0 0 0 0 -5.7906 2.6280 -0.1074 H 0 0 0 0 0 0 -2.3097 1.2363 -0.4857 H 0 0 0 0 0 0 -0.2192 2.4895 -0.0587 H 0 0 0 0 0 0 -0.3167 4.7840 0.9128 H 0 0 0 0 0 0 -2.5115 5.7990 1.4667 H 0 0 0 0 0 0 -5.6781 6.5531 1.2382 H 0 0 0 0 0 0 -4.3521 6.4309 0.1046 H 0 0 0 0 0 0 -7.2812 6.2915 -0.6136 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 25 26 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 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC02347807 > 32.2474 > 6.62717e-05 > 1 $$$$ ZINC02347960 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.6493 -3.3406 -7.2184 C 0 0 0 0 0 0 3.9537 -3.1128 -5.7368 C 0 0 0 0 0 0 5.0804 -2.2536 -5.6394 O 0 0 0 0 0 0 5.5251 -1.8971 -4.3856 C 0 0 0 0 0 0 6.6264 -1.0195 -4.3286 C 0 0 0 0 0 0 7.1489 -0.5950 -3.0922 C 0 0 0 0 0 0 6.5695 -1.0521 -1.8920 C 0 0 0 0 0 0 5.4718 -1.9346 -1.9349 C 0 0 0 0 0 0 4.9495 -2.3537 -3.1735 C 0 0 0 0 0 0 7.0829 -0.6202 -0.6519 N 0 0 0 0 0 0 6.5744 0.3257 0.1534 C 0 0 0 0 0 0 7.3279 0.4918 1.2460 N 0 0 0 0 0 0 8.3786 -0.4124 1.1258 N 0 0 0 0 0 0 8.1854 -1.0601 -0.0291 C 0 0 0 0 0 0 9.2254 -2.3264 -0.6829 S 0 0 0 0 0 0 10.4119 -2.4642 0.7004 C 0 0 0 0 0 0 11.5007 -3.5209 0.5093 C 0 0 0 0 0 0 12.2915 -3.7292 1.4253 O 0 0 0 0 0 0 11.5099 -4.1657 -0.6710 N 0 0 0 0 0 0 12.3725 -5.1857 -1.1569 C 0 0 0 0 0 0 11.9796 -5.8498 -2.3374 C 0 0 0 0 0 0 12.7818 -6.8647 -2.8940 C 0 0 0 0 0 0 14.0028 -7.2321 -2.2783 C 0 0 0 0 0 0 14.3962 -6.5614 -1.1047 C 0 0 0 0 0 0 13.5963 -5.5466 -0.5458 C 0 0 0 0 0 0 14.8487 -8.2105 -2.7521 O 0 0 0 0 0 0 14.4723 -8.9101 -3.9288 C 0 0 0 0 0 0 5.3286 1.0969 -0.1535 C 0 0 0 0 0 0 4.2422 0.1832 -0.0708 O 0 0 0 0 0 0 2.9898 0.6284 -0.4282 C 0 0 0 0 0 0 1.9576 -0.3309 -0.4510 C 0 0 0 0 0 0 0.6445 0.0306 -0.8088 C 0 0 0 0 0 0 0.3503 1.3643 -1.1473 C 0 0 0 0 0 0 1.3708 2.3332 -1.1248 C 0 0 0 0 0 0 2.6844 1.9709 -0.7668 C 0 0 0 0 0 0 2.7884 -3.9971 -7.3443 H 0 0 0 0 0 0 3.4293 -2.3982 -7.7203 H 0 0 0 0 0 0 4.4987 -3.7994 -7.7248 H 0 0 0 0 0 0 4.1609 -4.0691 -5.2540 H 0 0 0 0 0 0 3.0874 -2.6625 -5.2495 H 0 0 0 0 0 0 7.0723 -0.6681 -5.2477 H 0 0 0 0 0 0 7.9932 0.0788 -3.0710 H 0 0 0 0 0 0 5.0204 -2.2846 -1.0173 H 0 0 0 0 0 0 4.1047 -3.0249 -3.1652 H 0 0 0 0 0 0 10.8975 -1.5001 0.8556 H 0 0 0 0 0 0 9.8681 -2.6978 1.6165 H 0 0 0 0 0 0 10.7536 -3.8904 -1.2809 H 0 0 0 0 0 0 11.0532 -5.5898 -2.8280 H 0 0 0 0 0 0 12.4372 -7.3463 -3.7958 H 0 0 0 0 0 0 15.3271 -6.8282 -0.6264 H 0 0 0 0 0 0 13.9506 -5.0588 0.3493 H 0 0 0 0 0 0 13.5306 -9.4433 -3.7916 H 0 0 0 0 0 0 14.3865 -8.2365 -4.7825 H 0 0 0 0 0 0 15.2371 -9.6488 -4.1679 H 0 0 0 0 0 0 5.4143 1.5288 -1.1518 H 0 0 0 0 0 0 5.2136 1.9044 0.5711 H 0 0 0 0 0 0 2.1771 -1.3559 -0.1903 H 0 0 0 0 0 0 -0.1365 -0.7157 -0.8212 H 0 0 0 0 0 0 -0.6571 1.6443 -1.4207 H 0 0 0 0 0 0 1.1451 3.3583 -1.3809 H 0 0 0 0 0 0 3.4358 2.7453 -0.7569 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 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 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 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 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02347960 > 12.3097 > 8.37256e-05 > 1 $$$$ ZINC02348284 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.8451 16.8310 0.3391 C 0 0 0 0 0 0 7.2555 15.7910 1.3120 C 0 0 0 0 0 0 5.8094 16.2217 1.6402 C 0 0 0 0 0 0 8.0591 15.8046 2.6272 C 0 0 0 0 0 0 7.3334 14.3913 0.6774 C 0 0 0 0 0 0 8.5928 13.8559 0.3150 C 0 0 0 0 0 0 8.6979 12.5763 -0.2649 C 0 0 0 0 0 0 7.5421 11.8065 -0.4998 C 0 0 0 0 0 0 6.2837 12.3240 -0.1341 C 0 0 0 0 0 0 6.1796 13.6018 0.4459 C 0 0 0 0 0 0 7.6540 10.4858 -1.1101 C 0 0 0 0 0 0 8.4732 9.5268 -0.6519 N 0 0 0 0 0 0 8.2914 8.4210 -1.4748 N 0 0 0 0 0 0 7.3843 8.7880 -2.3835 C 0 0 0 0 0 0 7.0054 10.0596 -2.2077 N 0 0 0 0 0 0 6.1476 10.8112 -3.0378 C 0 0 0 0 0 0 6.6919 11.6122 -4.0643 C 0 0 0 0 0 0 5.8409 12.3723 -4.8912 C 0 0 0 0 0 0 4.4467 12.3376 -4.6898 C 0 0 0 0 0 0 3.9041 11.5387 -3.6644 C 0 0 0 0 0 0 4.7530 10.7711 -2.8465 C 0 0 0 0 0 0 6.7638 7.7601 -3.6802 S 0 0 0 0 0 0 6.9718 6.1245 -2.8906 C 0 0 0 0 0 0 6.0714 5.8368 -1.6830 C 0 0 0 0 0 0 6.2561 4.8058 -1.0366 O 0 0 0 0 0 0 5.0960 6.7165 -1.4087 N 0 0 0 0 0 0 4.2949 6.6669 -0.3193 N 0 0 0 0 0 0 3.4885 7.6594 -0.1686 C 0 0 0 0 0 0 2.5695 7.7961 0.9862 C 0 0 0 0 0 0 2.3611 6.6588 1.8089 C 0 0 0 0 0 0 1.4539 6.6867 2.8834 C 0 0 0 0 0 0 0.7292 7.8579 3.1529 C 0 0 0 0 0 0 0.9306 8.9985 2.3556 C 0 0 0 0 0 0 1.8531 9.0009 1.2824 C 0 0 0 0 0 0 2.0226 10.3000 0.5240 C 0 0 0 0 0 0 3.1166 10.5782 -0.0148 O 0 0 0 0 0 0 7.3056 16.8262 -0.6090 H 0 0 0 0 0 0 7.7826 17.8398 0.7477 H 0 0 0 0 0 0 8.8944 16.6383 0.1176 H 0 0 0 0 0 0 5.3386 15.5410 2.3511 H 0 0 0 0 0 0 5.7804 17.2163 2.0855 H 0 0 0 0 0 0 5.1863 16.2541 0.7453 H 0 0 0 0 0 0 9.1139 15.5829 2.4670 H 0 0 0 0 0 0 8.0050 16.7763 3.1185 H 0 0 0 0 0 0 7.6733 15.0610 3.3260 H 0 0 0 0 0 0 9.4947 14.4235 0.4842 H 0 0 0 0 0 0 9.6665 12.1782 -0.5296 H 0 0 0 0 0 0 5.3847 11.7390 -0.2833 H 0 0 0 0 0 0 5.1877 13.9388 0.7069 H 0 0 0 0 0 0 7.7608 11.6491 -4.2146 H 0 0 0 0 0 0 6.2577 12.9897 -5.6728 H 0 0 0 0 0 0 3.7910 12.9302 -5.3109 H 0 0 0 0 0 0 2.8382 11.5203 -3.4819 H 0 0 0 0 0 0 4.3264 10.1788 -2.0524 H 0 0 0 0 0 0 8.0118 5.9933 -2.5912 H 0 0 0 0 0 0 6.7696 5.3598 -3.6394 H 0 0 0 0 0 0 4.9796 7.5298 -1.9953 H 0 0 0 0 0 0 3.4637 8.4345 -0.9322 H 0 0 0 0 0 0 2.8936 5.7399 1.6103 H 0 0 0 0 0 0 1.3107 5.8067 3.4919 H 0 0 0 0 0 0 0.0249 7.8903 3.9705 H 0 0 0 0 0 0 0.3817 9.9051 2.5699 H 0 0 0 0 0 0 1.0556 11.0918 0.4800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 22 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC02348284 > 14.0524 > 0.000121719 > 1 $$$$ ZINC02349030 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.8290 11.6423 -1.4495 C 0 0 0 0 0 0 6.6388 10.5100 -1.1732 O 0 0 0 0 0 0 6.0405 9.3833 -0.6484 C 0 0 0 0 0 0 4.6506 9.2817 -0.3922 C 0 0 0 0 0 0 4.1060 8.0997 0.1414 C 0 0 0 0 0 0 4.9381 6.9974 0.4228 C 0 0 0 0 0 0 6.3225 7.0987 0.1778 C 0 0 0 0 0 0 6.8829 8.2852 -0.3570 C 0 0 0 0 0 0 8.2280 8.4397 -0.6221 O 0 0 0 0 0 0 9.1157 7.3955 -0.2515 C 0 0 0 0 0 0 4.3930 5.7508 0.9608 C 0 0 0 0 0 0 4.9881 5.0658 1.9469 N 0 0 0 0 0 0 4.2045 3.9455 2.1866 N 0 0 0 0 0 0 3.1884 4.0146 1.3238 C 0 0 0 0 0 0 3.2759 5.1137 0.5588 N 0 0 0 0 0 0 2.4009 5.4915 -0.4834 C 0 0 0 0 0 0 2.8559 5.4972 -1.8197 C 0 0 0 0 0 0 1.9888 5.8903 -2.8574 C 0 0 0 0 0 0 0.6667 6.2771 -2.5636 C 0 0 0 0 0 0 0.2103 6.2718 -1.2310 C 0 0 0 0 0 0 1.0755 5.8807 -0.1910 C 0 0 0 0 0 0 1.9014 2.8157 1.1687 S 0 0 0 0 0 0 2.3227 1.7557 2.5969 C 0 0 0 0 0 0 1.3750 0.5768 2.8183 C 0 0 0 0 0 0 1.4530 -0.0772 3.8554 O 0 0 0 0 0 0 0.4932 0.3099 1.8437 N 0 0 0 0 0 0 -0.4118 -0.6980 1.8809 N 0 0 0 0 0 0 -1.1937 -0.8151 0.8713 C 0 0 0 0 0 0 -2.2042 -1.8360 0.7711 C 0 0 0 0 0 0 -2.9941 -1.9075 -0.3166 C 0 0 0 0 0 0 -4.0341 -2.8522 -0.5664 C 0 0 0 0 0 0 -4.8932 -3.0287 -1.6156 C 0 0 0 0 0 0 -5.7095 -4.1468 -1.2867 C 0 0 0 0 0 0 -5.2880 -4.5713 -0.0590 C 0 0 0 0 0 0 -4.2681 -3.7927 0.3928 O 0 0 0 0 0 0 5.0707 11.4167 -2.2004 H 0 0 0 0 0 0 5.3463 12.0176 -0.5463 H 0 0 0 0 0 0 6.4549 12.4424 -1.8445 H 0 0 0 0 0 0 3.9780 10.1001 -0.5962 H 0 0 0 0 0 0 3.0451 8.0465 0.3358 H 0 0 0 0 0 0 6.9380 6.2428 0.4090 H 0 0 0 0 0 0 9.0677 7.1909 0.8190 H 0 0 0 0 0 0 8.9073 6.4796 -0.8059 H 0 0 0 0 0 0 10.1377 7.6946 -0.4835 H 0 0 0 0 0 0 3.8702 5.2055 -2.0533 H 0 0 0 0 0 0 2.3391 5.8965 -3.8798 H 0 0 0 0 0 0 0.0024 6.5788 -3.3613 H 0 0 0 0 0 0 -0.8042 6.5690 -1.0066 H 0 0 0 0 0 0 0.7188 5.8809 0.8294 H 0 0 0 0 0 0 2.3302 2.3621 3.5035 H 0 0 0 0 0 0 3.3307 1.3598 2.4698 H 0 0 0 0 0 0 0.4884 0.9043 1.0271 H 0 0 0 0 0 0 -1.1389 -0.1386 0.0164 H 0 0 0 0 0 0 -2.3164 -2.5413 1.5827 H 0 0 0 0 0 0 -2.8572 -1.1878 -1.1115 H 0 0 0 0 0 0 -4.9300 -2.4267 -2.5114 H 0 0 0 0 0 0 -6.5039 -4.5856 -1.8727 H 0 0 0 0 0 0 -5.5860 -5.3698 0.6054 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 22 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 48 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 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 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 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC02349030 > 17.972 > 7.66156e-05 > 1 $$$$ ZINC02350419 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.4281 -11.1087 -1.8132 C 0 0 0 0 0 0 3.2570 -10.3290 -0.7912 C 0 0 0 0 0 0 3.9003 -9.2562 -1.4636 O 0 0 0 0 0 0 4.7273 -8.4295 -0.7361 C 0 0 0 0 0 0 5.3831 -7.4043 -1.4463 C 0 0 0 0 0 0 6.2559 -6.5162 -0.7904 C 0 0 0 0 0 0 6.4796 -6.6457 0.5949 C 0 0 0 0 0 0 5.8234 -7.6615 1.3190 C 0 0 0 0 0 0 4.9525 -8.5495 0.6583 C 0 0 0 0 0 0 7.3849 -5.7826 1.2476 N 0 0 0 0 0 0 8.6187 -6.0815 1.6892 C 0 0 0 0 0 0 9.1997 -5.0217 2.2622 N 0 0 0 0 0 0 8.2789 -3.9833 2.1677 N 0 0 0 0 0 0 7.2063 -4.4879 1.5465 C 0 0 0 0 0 0 5.7278 -3.6013 1.1710 S 0 0 0 0 0 0 6.2203 -1.9509 1.7817 C 0 0 0 0 0 0 5.1629 -0.8600 1.6063 C 0 0 0 0 0 0 5.4437 0.2936 1.9198 O 0 0 0 0 0 0 3.9774 -1.2484 1.1038 N 0 0 0 0 0 0 2.8064 -0.4937 0.8176 C 0 0 0 0 0 0 2.5809 0.8238 1.2851 C 0 0 0 0 0 0 1.3885 1.4989 0.9607 C 0 0 0 0 0 0 0.4065 0.8727 0.1723 C 0 0 0 0 0 0 0.6102 -0.4584 -0.2736 C 0 0 0 0 0 0 1.8090 -1.1251 0.0437 C 0 0 0 0 0 0 -0.3398 -1.1161 -1.0219 O 0 0 0 0 0 0 -1.6293 -0.5137 -0.9958 C 0 0 0 0 0 0 -1.4932 1.0020 -1.2089 C 0 0 0 0 0 0 -0.7406 1.5652 -0.1405 O 0 0 0 0 0 0 9.2502 -7.4357 1.5673 C 0 0 0 0 0 0 9.1092 -7.8547 0.2153 O 0 0 0 0 0 0 9.3199 -9.1843 -0.0636 C 0 0 0 0 0 0 10.0829 -10.0517 0.7564 C 0 0 0 0 0 0 10.2471 -11.4046 0.3990 C 0 0 0 0 0 0 9.6551 -11.9025 -0.7772 C 0 0 0 0 0 0 8.9015 -11.0441 -1.5994 C 0 0 0 0 0 0 8.7399 -9.6916 -1.2432 C 0 0 0 0 0 0 1.6763 -10.4684 -2.2751 H 0 0 0 0 0 0 3.0614 -11.5070 -2.6061 H 0 0 0 0 0 0 1.9129 -11.9458 -1.3421 H 0 0 0 0 0 0 3.9952 -10.9912 -0.3360 H 0 0 0 0 0 0 2.6047 -9.9484 -0.0037 H 0 0 0 0 0 0 5.2179 -7.3049 -2.5091 H 0 0 0 0 0 0 6.7603 -5.7456 -1.3552 H 0 0 0 0 0 0 5.9893 -7.7683 2.3810 H 0 0 0 0 0 0 4.4712 -9.3172 1.2441 H 0 0 0 0 0 0 7.1261 -1.6332 1.2639 H 0 0 0 0 0 0 6.4666 -2.0181 2.8419 H 0 0 0 0 0 0 3.9488 -2.2288 0.8619 H 0 0 0 0 0 0 3.3044 1.3414 1.8965 H 0 0 0 0 0 0 1.2294 2.5070 1.3136 H 0 0 0 0 0 0 1.9498 -2.1340 -0.3147 H 0 0 0 0 0 0 -2.2411 -0.9549 -1.7828 H 0 0 0 0 0 0 -2.1198 -0.7291 -0.0454 H 0 0 0 0 0 0 -1.0054 1.2182 -2.1606 H 0 0 0 0 0 0 -2.4761 1.4725 -1.2348 H 0 0 0 0 0 0 10.3041 -7.3719 1.8414 H 0 0 0 0 0 0 8.7495 -8.1186 2.2553 H 0 0 0 0 0 0 10.5605 -9.6999 1.6582 H 0 0 0 0 0 0 10.8320 -12.0612 1.0268 H 0 0 0 0 0 0 9.7823 -12.9403 -1.0508 H 0 0 0 0 0 0 8.4469 -11.4208 -2.5042 H 0 0 0 0 0 0 8.1571 -9.0370 -1.8752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 14 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 2 0 0 0 14 15 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 2 0 0 0 17 19 1 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 29 1 0 0 0 23 24 2 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 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 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02350419 > 20.2393 > 8.10457e-05 > 1 $$$$ ZINC02352127 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.3784 -9.6833 0.2062 C 0 0 0 0 0 0 -4.0442 -9.5162 -0.2502 O 0 0 0 0 0 0 -3.5982 -8.2378 -0.5021 C 0 0 0 0 0 0 -2.2795 -8.1054 -0.9793 C 0 0 0 0 0 0 -1.7381 -6.8364 -1.2616 C 0 0 0 0 0 0 -2.5096 -5.6723 -1.0663 C 0 0 0 0 0 0 -3.8348 -5.7989 -0.5961 C 0 0 0 0 0 0 -4.3760 -7.0686 -0.3135 C 0 0 0 0 0 0 -1.9250 -4.3611 -1.3516 C 0 0 0 0 0 0 -1.1840 -4.1185 -2.4416 N 0 0 0 0 0 0 -0.7969 -2.7871 -2.3755 N 0 0 0 0 0 0 -1.3177 -2.3076 -1.2440 C 0 0 0 0 0 0 -2.0179 -3.2503 -0.5945 N 0 0 0 0 0 0 -2.6733 -3.1122 0.6491 C 0 0 0 0 0 0 -2.2055 -3.8223 1.7758 C 0 0 0 0 0 0 -2.8683 -3.6977 3.0122 C 0 0 0 0 0 0 -3.9979 -2.8640 3.1262 C 0 0 0 0 0 0 -4.4664 -2.1543 2.0033 C 0 0 0 0 0 0 -3.8065 -2.2782 0.7653 C 0 0 0 0 0 0 -1.1044 -0.6608 -0.6435 S 0 0 0 0 0 0 -0.2445 0.0613 -2.0853 C 0 0 0 0 0 0 0.0910 1.5463 -1.9491 C 0 0 0 0 0 0 0.4664 2.1791 -2.9337 O 0 0 0 0 0 0 -0.0376 2.0969 -0.7324 N 0 0 0 0 0 0 0.2257 3.3947 -0.4530 N 0 0 0 0 0 0 0.0474 3.7913 0.7567 C 0 0 0 0 0 0 0.2945 5.1810 1.2004 C 0 0 0 0 0 0 0.0534 5.4661 2.5632 C 0 0 0 0 0 0 0.2556 6.7589 3.0789 C 0 0 0 0 0 0 0.7059 7.7873 2.2344 C 0 0 0 0 0 0 0.9578 7.5291 0.8724 C 0 0 0 0 0 0 0.7513 6.2292 0.3486 C 0 0 0 0 0 0 0.9965 6.0191 -0.9813 O 0 0 0 0 0 0 1.4452 8.6655 -0.0135 C 0 0 0 0 0 0 0.3341 9.3002 -0.8242 C 0 0 0 0 0 0 0.1754 10.6214 -0.9981 C 0 0 0 0 0 0 -6.0988 -9.3055 -0.5206 H 0 0 0 0 0 0 -5.5796 -10.7451 0.3476 H 0 0 0 0 0 0 -5.5367 -9.1876 1.1649 H 0 0 0 0 0 0 -1.6782 -8.9898 -1.1326 H 0 0 0 0 0 0 -0.7255 -6.7551 -1.6310 H 0 0 0 0 0 0 -4.4468 -4.9208 -0.4532 H 0 0 0 0 0 0 -5.3924 -7.1183 0.0457 H 0 0 0 0 0 0 -1.3417 -4.4671 1.6955 H 0 0 0 0 0 0 -2.5102 -4.2435 3.8734 H 0 0 0 0 0 0 -4.5056 -2.7693 4.0758 H 0 0 0 0 0 0 -5.3331 -1.5148 2.0915 H 0 0 0 0 0 0 -4.1725 -1.7316 -0.0924 H 0 0 0 0 0 0 -0.8636 -0.0687 -2.9737 H 0 0 0 0 0 0 0.6851 -0.4807 -2.2620 H 0 0 0 0 0 0 -0.3638 1.5156 0.0272 H 0 0 0 0 0 0 -0.3036 3.0824 1.5085 H 0 0 0 0 0 0 -0.2934 4.6908 3.2308 H 0 0 0 0 0 0 0.0646 6.9632 4.1226 H 0 0 0 0 0 0 0.8566 8.7799 2.6340 H 0 0 0 0 0 0 0.8331 5.1140 -1.2306 H 0 0 0 0 0 0 1.9492 9.4220 0.5887 H 0 0 0 0 0 0 2.1970 8.2797 -0.7032 H 0 0 0 0 0 0 -0.3521 8.6125 -1.2993 H 0 0 0 0 0 0 0.8497 11.3340 -0.5463 H 0 0 0 0 0 0 -0.6352 11.0076 -1.5988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 21 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02352127 > 33.2656 > 9.20264e-05 > 1 $$$$ ZINC02353875 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.1372 -9.6125 -0.0416 C 0 0 0 0 0 0 -3.5767 -8.2422 -0.3616 C 0 0 0 0 0 0 -2.2795 -8.1160 -0.8982 C 0 0 0 0 0 0 -1.7608 -6.8417 -1.1997 C 0 0 0 0 0 0 -2.5311 -5.6821 -0.9672 C 0 0 0 0 0 0 -3.8347 -5.8151 -0.4391 C 0 0 0 0 0 0 -4.3544 -7.0886 -0.1358 C 0 0 0 0 0 0 -1.9667 -4.3674 -1.2765 C 0 0 0 0 0 0 -1.2678 -4.1223 -2.3939 N 0 0 0 0 0 0 -0.8866 -2.7885 -2.3449 N 0 0 0 0 0 0 -1.3679 -2.3100 -1.1957 C 0 0 0 0 0 0 -2.0381 -3.2552 -0.5188 N 0 0 0 0 0 0 -2.6466 -3.1175 0.7484 C 0 0 0 0 0 0 -2.1324 -3.8216 1.8585 C 0 0 0 0 0 0 -2.7476 -3.6960 3.1191 C 0 0 0 0 0 0 -3.8761 -2.8674 3.2740 C 0 0 0 0 0 0 -4.3911 -2.1639 2.1677 C 0 0 0 0 0 0 -3.7788 -2.2887 0.9056 C 0 0 0 0 0 0 -1.1424 -0.6605 -0.6067 S 0 0 0 0 0 0 -0.2976 0.0519 -2.0623 C 0 0 0 0 0 0 0.0547 1.5338 -1.9337 C 0 0 0 0 0 0 0.4551 2.1527 -2.9174 O 0 0 0 0 0 0 -0.0881 2.0977 -0.7247 N 0 0 0 0 0 0 0.1867 3.3946 -0.4525 N 0 0 0 0 0 0 -0.0066 3.8041 0.7506 C 0 0 0 0 0 0 0.2507 5.1945 1.1863 C 0 0 0 0 0 0 -0.0109 5.4950 2.5421 C 0 0 0 0 0 0 0.1990 6.7896 3.0499 C 0 0 0 0 0 0 0.6777 7.8044 2.2046 C 0 0 0 0 0 0 0.9503 7.5307 0.8497 C 0 0 0 0 0 0 0.7363 6.2289 0.3337 C 0 0 0 0 0 0 1.0024 6.0036 -0.9897 O 0 0 0 0 0 0 1.4682 8.6526 -0.0374 C 0 0 0 0 0 0 0.3801 9.2942 -0.8735 C 0 0 0 0 0 0 0.2418 10.6157 -1.0620 C 0 0 0 0 0 0 -4.8445 -9.5613 0.7866 H 0 0 0 0 0 0 -4.6545 -10.0191 -0.9110 H 0 0 0 0 0 0 -3.3415 -10.3034 0.2387 H 0 0 0 0 0 0 -1.6774 -8.9939 -1.0846 H 0 0 0 0 0 0 -0.7666 -6.7510 -1.6143 H 0 0 0 0 0 0 -4.4454 -4.9410 -0.2688 H 0 0 0 0 0 0 -5.3536 -7.1749 0.2667 H 0 0 0 0 0 0 -1.2697 -4.4632 1.7464 H 0 0 0 0 0 0 -2.3543 -4.2379 3.9673 H 0 0 0 0 0 0 -4.3476 -2.7726 4.2421 H 0 0 0 0 0 0 -5.2574 -1.5290 2.2871 H 0 0 0 0 0 0 -4.1806 -1.7474 0.0607 H 0 0 0 0 0 0 -0.9311 -0.0731 -2.9413 H 0 0 0 0 0 0 0.6239 -0.4993 -2.2521 H 0 0 0 0 0 0 -0.4330 1.5269 0.0347 H 0 0 0 0 0 0 -0.3791 3.1063 1.5026 H 0 0 0 0 0 0 -0.3797 4.7303 3.2101 H 0 0 0 0 0 0 -0.0079 7.0058 4.0882 H 0 0 0 0 0 0 0.8342 8.7986 2.5980 H 0 0 0 0 0 0 0.8307 5.0986 -1.2340 H 0 0 0 0 0 0 1.9713 9.4080 0.5670 H 0 0 0 0 0 0 2.2271 8.2509 -0.7101 H 0 0 0 0 0 0 -0.3065 8.6111 -1.3545 H 0 0 0 0 0 0 0.9173 11.3237 -0.6046 H 0 0 0 0 0 0 -0.5529 11.0068 -1.6805 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 25 26 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 33 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02353875 > 31.774 > 0.000108928 > 1 $$$$ ZINC02355837 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.6837 6.7387 2.1738 C 0 0 0 0 0 0 1.0915 7.0591 0.7990 C 0 0 0 0 0 0 -0.0988 6.3054 0.6214 O 0 0 0 0 0 0 -0.5182 5.9926 -0.6194 C 0 0 0 0 0 0 0.0541 6.3629 -1.6454 O 0 0 0 0 0 0 -1.7252 5.1186 -0.6148 C 0 0 0 0 0 0 -2.5601 5.0425 0.5097 C 0 0 0 0 0 0 -3.6111 4.2113 0.5823 N 0 0 0 0 0 0 -3.8443 3.4249 -0.4635 C 0 0 0 0 0 0 -3.1503 3.4532 -1.5950 N 0 0 0 0 0 0 -2.0973 4.2798 -1.6776 C 0 0 0 0 0 0 -1.3513 4.1207 -2.7909 N 0 0 0 0 0 0 -1.0307 2.7673 -3.0615 N 0 0 0 0 0 0 -0.2683 2.2051 -2.1095 C 0 0 0 0 0 0 -0.6873 1.0473 -1.4704 C 0 0 0 0 0 0 0.0775 0.6270 -0.3763 C 0 0 0 0 0 0 1.1659 1.3173 0.0060 N 0 0 0 0 0 0 1.4843 2.4196 -0.6677 C 0 0 0 0 0 0 0.8056 2.8933 -1.7070 N 0 0 0 0 0 0 2.6353 3.2202 -0.1832 C 0 0 0 0 0 0 3.3168 2.8654 1.0068 C 0 0 0 0 0 0 4.3989 3.6365 1.4765 C 0 0 0 0 0 0 4.8170 4.7739 0.7610 C 0 0 0 0 0 0 4.1524 5.1389 -0.4243 C 0 0 0 0 0 0 3.0691 4.3682 -0.8914 C 0 0 0 0 0 0 -0.2844 -0.5500 0.4412 C 0 0 0 0 0 0 -1.6385 -0.9155 0.6252 C 0 0 0 0 0 0 -1.9894 -2.0392 1.3995 C 0 0 0 0 0 0 -0.9853 -2.8189 2.0024 C 0 0 0 0 0 0 0.3671 -2.4697 1.8318 C 0 0 0 0 0 0 0.7107 -1.3433 1.0579 C 0 0 0 0 0 0 -4.8435 2.4210 -0.3382 N 0 0 0 0 0 0 -6.1334 2.5224 0.1660 C 0 0 0 0 0 0 -6.6956 1.2768 0.0933 C 0 0 0 0 0 0 -5.6751 0.4632 -0.4692 C 0 0 0 0 0 0 -4.5750 1.1448 -0.7213 N 0 0 0 0 0 0 -5.7142 -1.0006 -0.7854 C 0 0 0 0 0 0 -6.7245 3.7997 0.6694 C 0 0 0 0 0 0 0.9831 6.9821 2.9726 H 0 0 0 0 0 0 1.9321 5.6796 2.2516 H 0 0 0 0 0 0 2.5986 7.3064 2.3428 H 0 0 0 0 0 0 1.8259 6.8218 0.0281 H 0 0 0 0 0 0 0.8632 8.1220 0.7148 H 0 0 0 0 0 0 -2.3865 5.6446 1.3896 H 0 0 0 0 0 0 -0.5294 4.7186 -2.7507 H 0 0 0 0 0 0 -1.8692 2.2149 -3.1909 H 0 0 0 0 0 0 -1.5860 0.5271 -1.7663 H 0 0 0 0 0 0 3.0062 1.9961 1.5685 H 0 0 0 0 0 0 4.9083 3.3518 2.3859 H 0 0 0 0 0 0 5.6488 5.3633 1.1190 H 0 0 0 0 0 0 4.4714 6.0095 -0.9790 H 0 0 0 0 0 0 2.5673 4.6650 -1.8018 H 0 0 0 0 0 0 -2.4217 -0.3186 0.1797 H 0 0 0 0 0 0 -3.0298 -2.2978 1.5331 H 0 0 0 0 0 0 -1.2516 -3.6806 2.5976 H 0 0 0 0 0 0 1.1424 -3.0629 2.2949 H 0 0 0 0 0 0 1.7507 -1.0783 0.9315 H 0 0 0 0 0 0 -7.6910 0.9887 0.3969 H 0 0 0 0 0 0 -5.5792 -1.1717 -1.8534 H 0 0 0 0 0 0 -4.9233 -1.5353 -0.2596 H 0 0 0 0 0 0 -6.6667 -1.4429 -0.4945 H 0 0 0 0 0 0 -6.5806 4.6073 -0.0486 H 0 0 0 0 0 0 -7.7951 3.6931 0.8432 H 0 0 0 0 0 0 -6.2594 4.0956 1.6101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 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 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 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 26 1 0 0 0 17 18 2 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 52 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 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02355837 > -238.917 > 6.12709e-05 > 1 $$$$ ZINC02356126 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.6135 8.7307 -2.4281 C 0 0 0 0 0 0 7.6849 7.3991 -1.7139 C 0 0 0 0 0 0 6.5294 6.6861 -1.3693 C 0 0 0 0 0 0 6.7228 5.4648 -0.7153 C 0 0 0 0 0 0 7.9517 5.0022 -0.4346 N 0 0 0 0 0 0 8.9675 5.7619 -0.8099 C 0 0 0 0 0 0 8.9093 6.9311 -1.4328 N 0 0 0 0 0 0 10.5737 5.1110 -0.4200 S 0 0 0 0 0 0 11.6643 6.4196 -1.0754 C 0 0 0 0 0 0 13.1570 6.1611 -0.8917 C 0 0 0 0 0 0 13.9672 6.9905 -1.3014 O 0 0 0 0 0 0 13.5131 5.0205 -0.2811 N 0 0 0 0 0 0 14.7913 4.6422 -0.0415 N 0 0 0 0 0 0 14.9674 3.5175 0.5553 C 0 0 0 0 0 0 16.3073 2.9977 0.8713 C 0 0 0 0 0 0 17.4802 3.7127 0.5330 C 0 0 0 0 0 0 18.7503 3.1906 0.8480 C 0 0 0 0 0 0 18.8597 1.9497 1.5037 C 0 0 0 0 0 0 17.6978 1.2313 1.8441 C 0 0 0 0 0 0 16.4275 1.7535 1.5291 C 0 0 0 0 0 0 5.6253 4.7200 -0.3517 O 0 0 0 0 0 0 5.8643 3.4781 0.3148 C 0 0 0 0 0 0 4.5339 2.8007 0.6359 C 0 0 0 0 0 0 4.5253 1.7150 1.2136 O 0 0 0 0 0 0 3.4193 3.4463 0.2591 N 0 0 0 0 0 0 2.1603 2.9895 0.4648 N 0 0 0 0 0 0 1.1905 3.7216 0.0462 C 0 0 0 0 0 0 -0.2178 3.3286 0.2135 C 0 0 0 0 0 0 -0.5803 2.1171 0.8478 C 0 0 0 0 0 0 -1.9368 1.7661 0.9943 C 0 0 0 0 0 0 -2.9431 2.6223 0.5085 C 0 0 0 0 0 0 -2.5917 3.8299 -0.1240 C 0 0 0 0 0 0 -1.2349 4.1810 -0.2706 C 0 0 0 0 0 0 7.6167 8.5778 -3.5072 H 0 0 0 0 0 0 6.7059 9.2693 -2.1565 H 0 0 0 0 0 0 8.4686 9.3559 -2.1684 H 0 0 0 0 0 0 5.5392 7.0529 -1.5941 H 0 0 0 0 0 0 11.4695 6.5468 -2.1404 H 0 0 0 0 0 0 11.4204 7.3644 -0.5892 H 0 0 0 0 0 0 12.7827 4.3928 0.0253 H 0 0 0 0 0 0 14.1077 2.9113 0.8464 H 0 0 0 0 0 0 17.4121 4.6672 0.0291 H 0 0 0 0 0 0 19.6399 3.7448 0.5851 H 0 0 0 0 0 0 19.8343 1.5499 1.7450 H 0 0 0 0 0 0 17.7809 0.2788 2.3474 H 0 0 0 0 0 0 15.5452 1.1902 1.7970 H 0 0 0 0 0 0 6.4078 3.6377 1.2475 H 0 0 0 0 0 0 6.4531 2.8083 -0.3141 H 0 0 0 0 0 0 3.5171 4.3339 -0.2105 H 0 0 0 0 0 0 1.3954 4.6702 -0.4527 H 0 0 0 0 0 0 0.1811 1.4487 1.2263 H 0 0 0 0 0 0 -2.2029 0.8384 1.4803 H 0 0 0 0 0 0 -3.9835 2.3521 0.6214 H 0 0 0 0 0 0 -3.3639 4.4873 -0.4970 H 0 0 0 0 0 0 -0.9820 5.1113 -0.7583 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 21 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 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 13 1 0 0 0 12 40 1 0 0 0 13 14 2 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 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 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02356126 > -118.71 > 8.45782e-05 > 1 $$$$ ZINC02356354 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.8826 -2.4533 4.4423 C 0 0 0 0 0 0 -6.5845 -2.9183 3.7801 C 0 0 0 0 0 0 -6.4951 -2.3126 2.4985 O 0 0 0 0 0 0 -5.4005 -2.5993 1.7134 C 0 0 0 0 0 0 -5.3553 -1.9931 0.4423 C 0 0 0 0 0 0 -4.2774 -2.2274 -0.4320 C 0 0 0 0 0 0 -3.2232 -3.0766 -0.0375 C 0 0 0 0 0 0 -3.2570 -3.6886 1.2324 C 0 0 0 0 0 0 -4.3382 -3.4528 2.1033 C 0 0 0 0 0 0 -2.1447 -3.3258 -0.9145 N 0 0 0 0 0 0 -1.8093 -4.4987 -1.4870 C 0 0 0 0 0 0 -0.6900 -4.3574 -2.2108 N 0 0 0 0 0 0 -0.3022 -3.0295 -2.0954 N 0 0 0 0 0 0 -1.2036 -2.4502 -1.2998 C 0 0 0 0 0 0 -1.1733 -0.7612 -0.7853 S 0 0 0 0 0 0 0.3355 -0.2185 -1.6630 C 0 0 0 0 0 0 0.7071 1.2492 -1.4506 C 0 0 0 0 0 0 1.6733 1.7244 -2.0435 O 0 0 0 0 0 0 -0.0550 1.9625 -0.6077 N 0 0 0 0 0 0 0.1483 3.2686 -0.3171 N 0 0 0 0 0 0 -0.6660 3.8288 0.5049 C 0 0 0 0 0 0 -0.5620 5.2479 0.9108 C 0 0 0 0 0 0 -1.5363 5.7233 1.8171 C 0 0 0 0 0 0 -1.5232 7.0585 2.2590 C 0 0 0 0 0 0 -0.5292 7.9386 1.7998 C 0 0 0 0 0 0 0.4565 7.4892 0.8989 C 0 0 0 0 0 0 0.4441 6.1462 0.4484 C 0 0 0 0 0 0 1.4114 5.7489 -0.4343 O 0 0 0 0 0 0 1.5183 8.4685 0.4222 C 0 0 0 0 0 0 1.2107 9.0558 -0.9398 C 0 0 0 0 0 0 1.3588 10.3496 -1.2640 C 0 0 0 0 0 0 -2.5142 -5.7751 -1.3576 C 0 0 0 0 0 0 -3.9238 -5.8454 -1.4319 C 0 0 0 0 0 0 -4.5836 -7.0822 -1.2913 C 0 0 0 0 0 0 -3.8386 -8.2583 -1.0807 C 0 0 0 0 0 0 -2.4335 -8.1977 -1.0142 C 0 0 0 0 0 0 -1.7746 -6.9603 -1.1535 C 0 0 0 0 0 0 -8.7489 -2.7403 3.8459 H 0 0 0 0 0 0 -7.9960 -2.8940 5.4328 H 0 0 0 0 0 0 -7.8970 -1.3690 4.5534 H 0 0 0 0 0 0 -6.5888 -4.0056 3.6887 H 0 0 0 0 0 0 -5.7335 -2.6291 4.3987 H 0 0 0 0 0 0 -6.1610 -1.3414 0.1367 H 0 0 0 0 0 0 -4.2648 -1.7533 -1.4030 H 0 0 0 0 0 0 -2.4565 -4.3451 1.5425 H 0 0 0 0 0 0 -4.3288 -3.9409 3.0657 H 0 0 0 0 0 0 0.2089 -0.3856 -2.7332 H 0 0 0 0 0 0 1.1791 -0.8306 -1.3422 H 0 0 0 0 0 0 -0.8355 1.5032 -0.1590 H 0 0 0 0 0 0 -1.4816 3.2453 0.9353 H 0 0 0 0 0 0 -2.3102 5.0644 2.1831 H 0 0 0 0 0 0 -2.2764 7.4091 2.9500 H 0 0 0 0 0 0 -0.5251 8.9644 2.1391 H 0 0 0 0 0 0 1.3152 4.8310 -0.6720 H 0 0 0 0 0 0 1.6494 9.2664 1.1538 H 0 0 0 0 0 0 2.4772 7.9517 0.3654 H 0 0 0 0 0 0 0.8674 8.3536 -1.6872 H 0 0 0 0 0 0 1.1301 10.7008 -2.2597 H 0 0 0 0 0 0 1.7099 11.0742 -0.5440 H 0 0 0 0 0 0 -4.5061 -4.9521 -1.6030 H 0 0 0 0 0 0 -5.6617 -7.1291 -1.3492 H 0 0 0 0 0 0 -4.3442 -9.2077 -0.9762 H 0 0 0 0 0 0 -1.8596 -9.1002 -0.8597 H 0 0 0 0 0 0 -0.6952 -6.9178 -1.1061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 29 1 0 0 0 27 28 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 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02356354 > 30.1305 > 5.95695e-05 > 1 $$$$ ZINC02357373 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.4320 2.6155 -4.1134 C 0 0 0 0 0 0 -0.8980 1.7305 -3.0056 C 0 0 0 0 0 0 -1.2657 2.0019 -1.6743 C 0 0 0 0 0 0 -0.8348 1.1601 -0.6339 C 0 0 0 0 0 0 -0.0212 0.0464 -0.9236 C 0 0 0 0 0 0 0.3708 -0.2152 -2.2534 C 0 0 0 0 0 0 -0.0710 0.6253 -3.2944 C 0 0 0 0 0 0 0.3752 -0.8194 0.1150 N 0 0 0 0 0 0 1.5207 -0.7921 0.8210 C 0 0 0 0 0 0 1.5564 -1.8175 1.6863 N 0 0 0 0 0 0 0.3719 -2.5260 1.5185 N 0 0 0 0 0 0 -0.2987 -1.8901 0.5552 C 0 0 0 0 0 0 -1.8403 -2.4291 -0.1080 S 0 0 0 0 0 0 -2.8021 -2.3736 1.4338 C 0 0 0 0 0 0 -3.1110 -0.9538 1.9048 C 0 0 0 0 0 0 -2.9446 -0.6533 3.0859 O 0 0 0 0 0 0 -3.5703 -0.1021 0.9758 N 0 0 0 0 0 0 -3.9146 1.1845 1.2158 N 0 0 0 0 0 0 -4.2571 1.8806 0.1873 C 0 0 0 0 0 0 -4.6294 3.3149 0.2725 C 0 0 0 0 0 0 -4.8512 3.8642 1.5629 C 0 0 0 0 0 0 -5.1529 5.2261 1.7421 C 0 0 0 0 0 0 -5.2303 6.0745 0.6274 C 0 0 0 0 0 0 -5.0156 5.5502 -0.6592 C 0 0 0 0 0 0 -4.7297 4.1798 -0.8658 C 0 0 0 0 0 0 -4.5247 3.7358 -2.2972 C 0 0 0 0 0 0 -4.8612 2.5878 -2.6589 O 0 0 0 0 0 0 2.6207 0.1620 0.6776 C 0 0 0 0 0 0 2.3873 1.5501 0.5965 C 0 0 0 0 0 0 3.4598 2.4493 0.4400 C 0 0 0 0 0 0 4.7951 1.9816 0.3673 C 0 0 0 0 0 0 5.0195 0.5879 0.4617 C 0 0 0 0 0 0 3.9466 -0.3111 0.6161 C 0 0 0 0 0 0 5.9923 2.9331 0.1925 C 0 0 0 0 0 0 6.7447 2.5801 -1.1056 C 0 0 0 0 0 0 5.5735 4.4167 0.1033 C 0 0 0 0 0 0 6.9462 2.7863 1.3944 C 0 0 0 0 0 0 -1.3948 3.6656 -3.8202 H 0 0 0 0 0 0 -0.8683 2.4958 -5.0376 H 0 0 0 0 0 0 -2.4781 2.3732 -4.3101 H 0 0 0 0 0 0 -1.9068 2.8461 -1.4594 H 0 0 0 0 0 0 -1.1458 1.3687 0.3801 H 0 0 0 0 0 0 0.9906 -1.0695 -2.4818 H 0 0 0 0 0 0 0.2084 0.4106 -4.3152 H 0 0 0 0 0 0 -3.7464 -2.8937 1.2772 H 0 0 0 0 0 0 -2.2718 -2.9132 2.2193 H 0 0 0 0 0 0 -3.6466 -0.3985 0.0112 H 0 0 0 0 0 0 -4.2517 1.3959 -0.7871 H 0 0 0 0 0 0 -4.7829 3.2376 2.4404 H 0 0 0 0 0 0 -5.3144 5.6175 2.7351 H 0 0 0 0 0 0 -5.4520 7.1239 0.7513 H 0 0 0 0 0 0 -5.0737 6.2025 -1.5197 H 0 0 0 0 0 0 1.3820 1.9382 0.6593 H 0 0 0 0 0 0 3.2215 3.4996 0.3780 H 0 0 0 0 0 0 6.0228 0.1924 0.4153 H 0 0 0 0 0 0 4.1384 -1.3723 0.6865 H 0 0 0 0 0 0 6.0858 2.6557 -1.9716 H 0 0 0 0 0 0 7.5868 3.2517 -1.2745 H 0 0 0 0 0 0 7.1426 1.5657 -1.0880 H 0 0 0 0 0 0 5.0579 4.7449 1.0067 H 0 0 0 0 0 0 6.4397 5.0670 -0.0220 H 0 0 0 0 0 0 4.9146 4.5984 -0.7469 H 0 0 0 0 0 0 7.3491 1.7773 1.4788 H 0 0 0 0 0 0 7.7958 3.4650 1.3150 H 0 0 0 0 0 0 6.4327 3.0106 2.3302 H 0 0 0 0 0 0 -4.0308 4.5568 -3.1018 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 26 1 0 0 0 26 27 2 0 0 0 26 66 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02357373 > 11.1018 > 0.000108117 > 1 $$$$ ZINC02358810 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.1975 -2.6859 -2.0082 C 0 0 0 0 0 0 -3.1703 -1.3878 -1.4326 O 0 0 0 0 0 0 -3.0774 -1.2781 -0.0604 C 0 0 0 0 0 0 -2.8847 -2.3906 0.7989 C 0 0 0 0 0 0 -2.8108 -2.2167 2.1943 C 0 0 0 0 0 0 -2.9317 -0.9324 2.7532 C 0 0 0 0 0 0 -3.1197 0.1788 1.9116 C 0 0 0 0 0 0 -3.1839 0.0137 0.5120 C 0 0 0 0 0 0 -3.3737 1.2003 -0.3178 C 0 0 0 0 0 0 -4.4869 1.9388 -0.2469 N 0 0 0 0 0 0 -4.3079 2.9810 -1.1246 N 0 0 0 0 0 0 -3.0962 2.7994 -1.6497 C 0 0 0 0 0 0 -2.4628 1.7056 -1.1812 N 0 0 0 0 0 0 -1.1262 1.2205 -1.4979 C 0 0 0 0 0 0 -1.0323 0.6176 -2.8866 C 0 0 0 0 0 0 -0.2087 1.0568 -3.8503 C 0 0 0 0 0 0 -2.3510 3.8923 -2.8180 S 0 0 0 0 0 0 -3.8432 4.8077 -3.3432 C 0 0 0 0 0 0 -3.6169 5.7992 -4.4850 C 0 0 0 0 0 0 -4.5910 6.3243 -5.0174 O 0 0 0 0 0 0 -2.3388 6.0254 -4.8365 N 0 0 0 0 0 0 -1.7974 6.8724 -5.8413 C 0 0 0 0 0 0 -0.4376 6.6929 -6.1693 C 0 0 0 0 0 0 0.1806 7.4990 -7.1447 C 0 0 0 0 0 0 -0.5545 8.5104 -7.8096 C 0 0 0 0 0 0 -1.9093 8.6927 -7.4733 C 0 0 0 0 0 0 -2.5299 7.8883 -6.4989 C 0 0 0 0 0 0 -0.0343 9.3455 -8.7737 O 0 0 0 0 0 0 1.3283 9.1827 -9.1479 C 0 0 0 0 0 0 1.7568 10.1786 -10.2112 C 0 0 0 0 0 0 1.1057 11.4252 -10.3329 C 0 0 0 0 0 0 1.5218 12.3512 -11.3096 C 0 0 0 0 0 0 2.5952 12.0378 -12.1657 C 0 0 0 0 0 0 3.2535 10.7989 -12.0431 C 0 0 0 0 0 0 2.8369 9.8730 -11.0662 C 0 0 0 0 0 0 -3.3357 -2.5972 -3.0857 H 0 0 0 0 0 0 -2.2591 -3.2157 -1.8399 H 0 0 0 0 0 0 -4.0254 -3.2796 -1.6182 H 0 0 0 0 0 0 -2.7930 -3.3942 0.4134 H 0 0 0 0 0 0 -2.6678 -3.0730 2.8378 H 0 0 0 0 0 0 -2.8842 -0.7989 3.8247 H 0 0 0 0 0 0 -3.2200 1.1671 2.3376 H 0 0 0 0 0 0 -0.8289 0.4692 -0.7664 H 0 0 0 0 0 0 -0.4252 2.0497 -1.3950 H 0 0 0 0 0 0 -1.6806 -0.2221 -3.0923 H 0 0 0 0 0 0 -0.1883 0.5836 -4.8214 H 0 0 0 0 0 0 0.4547 1.8936 -3.6868 H 0 0 0 0 0 0 -4.6056 4.0946 -3.6596 H 0 0 0 0 0 0 -4.2516 5.3536 -2.4921 H 0 0 0 0 0 0 -1.6790 5.4614 -4.3204 H 0 0 0 0 0 0 0.1464 5.9290 -5.6776 H 0 0 0 0 0 0 1.2217 7.3204 -7.3634 H 0 0 0 0 0 0 -2.4814 9.4628 -7.9695 H 0 0 0 0 0 0 -3.5680 8.0776 -6.2722 H 0 0 0 0 0 0 1.9751 9.3219 -8.2805 H 0 0 0 0 0 0 1.4858 8.1730 -9.5309 H 0 0 0 0 0 0 0.2829 11.6726 -9.6772 H 0 0 0 0 0 0 1.0166 13.3018 -11.4007 H 0 0 0 0 0 0 2.9137 12.7481 -12.9150 H 0 0 0 0 0 0 4.0785 10.5591 -12.6982 H 0 0 0 0 0 0 3.3482 8.9257 -10.9761 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 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 12 13 1 0 0 0 12 17 1 0 0 0 13 14 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 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 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 2 0 0 0 19 21 1 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 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02358810 > 20.3384 > 8.37731e-05 > 1 $$$$ ZINC02360017 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -8.6869 19.3595 1.9308 C 0 0 0 0 0 0 -9.4238 18.2841 1.3699 O 0 0 0 0 0 0 -8.7311 17.2355 0.8010 C 0 0 0 0 0 0 -7.3167 17.1573 0.7682 C 0 0 0 0 0 0 -6.6748 16.0556 0.1742 C 0 0 0 0 0 0 -7.4333 15.0111 -0.3917 C 0 0 0 0 0 0 -8.8404 15.0906 -0.3689 C 0 0 0 0 0 0 -9.4982 16.1967 0.2243 C 0 0 0 0 0 0 -10.8707 16.3256 0.2805 O 0 0 0 0 0 0 -11.6699 15.3520 -0.3742 C 0 0 0 0 0 0 -6.7892 13.8462 -0.9987 C 0 0 0 0 0 0 -7.2025 13.3105 -2.1555 N 0 0 0 0 0 0 -6.3743 12.2272 -2.4144 N 0 0 0 0 0 0 -5.5168 12.1662 -1.3933 C 0 0 0 0 0 0 -5.7458 13.1488 -0.5084 N 0 0 0 0 0 0 -5.0617 13.3697 0.7074 C 0 0 0 0 0 0 -5.7339 13.1973 1.9366 C 0 0 0 0 0 0 -5.0572 13.4339 3.1488 C 0 0 0 0 0 0 -3.7090 13.8415 3.1363 C 0 0 0 0 0 0 -3.0360 14.0137 1.9109 C 0 0 0 0 0 0 -3.7106 13.7795 0.6971 C 0 0 0 0 0 0 -4.2566 10.9457 -1.1941 S 0 0 0 0 0 0 -4.4124 10.1056 -2.8096 C 0 0 0 0 0 0 -3.4183 8.9663 -3.0332 C 0 0 0 0 0 0 -3.2883 8.4819 -4.1554 O 0 0 0 0 0 0 -2.7214 8.5405 -1.9688 N 0 0 0 0 0 0 -1.8154 7.5355 -2.0041 N 0 0 0 0 0 0 -1.1721 7.2756 -0.9213 C 0 0 0 0 0 0 -0.1392 6.2080 -0.8239 C 0 0 0 0 0 0 0.1979 5.6299 0.4425 C 0 0 0 0 0 0 -0.4590 5.9831 1.6541 C 0 0 0 0 0 0 -0.0966 5.3958 2.8813 C 0 0 0 0 0 0 0.9283 4.4372 2.9304 C 0 0 0 0 0 0 1.5854 4.0622 1.7469 C 0 0 0 0 0 0 1.2249 4.6462 0.5146 C 0 0 0 0 0 0 1.9016 4.2315 -0.6456 C 0 0 0 0 0 0 1.5642 4.7828 -1.8886 C 0 0 0 0 0 0 0.5573 5.7572 -1.9866 C 0 0 0 0 0 0 0.3061 6.2429 -3.2403 O 0 0 0 0 0 0 -9.3806 20.1031 2.3229 H 0 0 0 0 0 0 -8.0607 19.0249 2.7588 H 0 0 0 0 0 0 -8.0661 19.8518 1.1811 H 0 0 0 0 0 0 -6.6987 17.9329 1.1926 H 0 0 0 0 0 0 -5.5957 16.0198 0.1537 H 0 0 0 0 0 0 -9.3971 14.2810 -0.8156 H 0 0 0 0 0 0 -11.4416 15.2979 -1.4396 H 0 0 0 0 0 0 -11.5441 14.3658 0.0745 H 0 0 0 0 0 0 -12.7203 15.6258 -0.2766 H 0 0 0 0 0 0 -6.7696 12.8883 1.9550 H 0 0 0 0 0 0 -5.5736 13.3038 4.0892 H 0 0 0 0 0 0 -3.1909 14.0226 4.0676 H 0 0 0 0 0 0 -2.0016 14.3263 1.9023 H 0 0 0 0 0 0 -3.1880 13.9152 -0.2393 H 0 0 0 0 0 0 -4.2789 10.8366 -3.6080 H 0 0 0 0 0 0 -5.4198 9.7011 -2.9125 H 0 0 0 0 0 0 -2.8654 9.0052 -1.0829 H 0 0 0 0 0 0 -1.3799 7.8714 -0.0333 H 0 0 0 0 0 0 -1.2640 6.6988 1.6856 H 0 0 0 0 0 0 -0.6107 5.6794 3.7885 H 0 0 0 0 0 0 1.2061 3.9852 3.8718 H 0 0 0 0 0 0 2.3681 3.3185 1.7901 H 0 0 0 0 0 0 2.6799 3.4843 -0.5921 H 0 0 0 0 0 0 2.0838 4.4584 -2.7787 H 0 0 0 0 0 0 -0.4756 6.7884 -3.2581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 M END > ZINC02360017 > 44.2942 > 0.000101644 > 1 $$$$ ZINC02360741 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.3028 4.2731 1.0848 C 0 0 0 0 0 0 4.3074 3.1360 0.9889 C 0 0 0 0 0 0 4.7577 1.8052 0.8737 C 0 0 0 0 0 0 3.8277 0.7508 0.7838 C 0 0 0 0 0 0 2.4412 1.0142 0.8068 C 0 0 0 0 0 0 1.9964 2.3482 0.9353 C 0 0 0 0 0 0 2.9240 3.4041 1.0232 C 0 0 0 0 0 0 1.4968 -0.0982 0.6969 C 0 0 0 0 0 0 1.6404 -1.2431 1.3826 N 0 0 0 0 0 0 0.5937 -2.0745 1.0004 N 0 0 0 0 0 0 -0.1086 -1.3839 0.0993 C 0 0 0 0 0 0 0.4166 -0.1684 -0.1029 N 0 0 0 0 0 0 -0.0512 0.8010 -1.0123 C 0 0 0 0 0 0 0.4527 0.8388 -2.3296 C 0 0 0 0 0 0 -0.0562 1.7767 -3.2498 C 0 0 0 0 0 0 -1.0628 2.6806 -2.8517 C 0 0 0 0 0 0 -1.5442 2.6558 -1.5294 C 0 0 0 0 0 0 -1.0459 1.7151 -0.6108 C 0 0 0 0 0 0 -1.6656 3.6603 -3.8379 C 0 0 0 0 0 0 -1.5056 -2.0145 -0.7712 S 0 0 0 0 0 0 -2.5520 -2.3722 0.6719 C 0 0 0 0 0 0 -3.1067 -1.1180 1.3443 C 0 0 0 0 0 0 -3.0584 -1.0102 2.5687 O 0 0 0 0 0 0 -3.6393 -0.1910 0.5341 N 0 0 0 0 0 0 -4.1947 0.9694 0.9544 N 0 0 0 0 0 0 -4.5824 1.7791 0.0304 C 0 0 0 0 0 0 -5.1799 3.1065 0.3207 C 0 0 0 0 0 0 -5.5600 3.3809 1.6609 C 0 0 0 0 0 0 -6.0822 4.6313 2.0374 C 0 0 0 0 0 0 -6.2272 5.6431 1.0764 C 0 0 0 0 0 0 -5.8583 5.3913 -0.2566 C 0 0 0 0 0 0 -5.3488 4.1351 -0.6628 C 0 0 0 0 0 0 -4.9936 3.9856 -2.1256 C 0 0 0 0 0 0 -5.1235 2.8832 -2.6997 O 0 0 0 0 0 0 4.9059 5.1750 0.6177 H 0 0 0 0 0 0 5.5208 4.4939 2.1298 H 0 0 0 0 0 0 6.2368 4.0181 0.5835 H 0 0 0 0 0 0 5.8152 1.5855 0.8539 H 0 0 0 0 0 0 4.1757 -0.2685 0.6959 H 0 0 0 0 0 0 0.9408 2.5706 0.9740 H 0 0 0 0 0 0 2.5645 4.4189 1.1176 H 0 0 0 0 0 0 1.2116 0.1380 -2.6441 H 0 0 0 0 0 0 0.3115 1.7890 -4.2651 H 0 0 0 0 0 0 -2.3221 3.3459 -1.2316 H 0 0 0 0 0 0 -1.4437 1.6933 0.3940 H 0 0 0 0 0 0 -1.8109 4.6362 -3.3725 H 0 0 0 0 0 0 -1.0385 3.7889 -4.7190 H 0 0 0 0 0 0 -2.6476 3.3072 -4.1583 H 0 0 0 0 0 0 -3.3922 -2.9873 0.3521 H 0 0 0 0 0 0 -1.9901 -2.9599 1.3987 H 0 0 0 0 0 0 -3.6121 -0.3200 -0.4692 H 0 0 0 0 0 0 -4.4447 1.4801 -1.0069 H 0 0 0 0 0 0 -5.4451 2.6257 2.4249 H 0 0 0 0 0 0 -6.3607 4.8134 3.0643 H 0 0 0 0 0 0 -6.6181 6.6106 1.3534 H 0 0 0 0 0 0 -5.9682 6.1699 -0.9988 H 0 0 0 0 0 0 -4.5893 4.9988 -2.7383 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC02360741 > 14.6447 > 7.00163e-05 > 1 $$$$ ZINC02360970 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.2958 4.3782 0.5128 C 0 0 0 0 0 0 1.9422 4.7842 0.3721 O 0 0 0 0 0 0 1.0081 3.8279 0.0414 C 0 0 0 0 0 0 -0.3194 4.2666 -0.1300 C 0 0 0 0 0 0 -1.3421 3.3597 -0.4685 C 0 0 0 0 0 0 -1.0523 1.9882 -0.6348 C 0 0 0 0 0 0 0.2767 1.5447 -0.4708 C 0 0 0 0 0 0 1.3003 2.4528 -0.1348 C 0 0 0 0 0 0 -2.0999 1.0221 -0.9714 C 0 0 0 0 0 0 -1.9204 0.0408 -1.8666 N 0 0 0 0 0 0 -3.1071 -0.6774 -1.9188 N 0 0 0 0 0 0 -3.9291 -0.0950 -1.0436 C 0 0 0 0 0 0 -3.3398 0.9532 -0.4480 N 0 0 0 0 0 0 -3.8947 1.7758 0.5569 C 0 0 0 0 0 0 -3.3677 1.7464 1.8645 C 0 0 0 0 0 0 -3.9099 2.5761 2.8649 C 0 0 0 0 0 0 -4.9889 3.4459 2.5684 C 0 0 0 0 0 0 -5.5077 3.4657 1.2585 C 0 0 0 0 0 0 -4.9673 2.6397 0.2551 C 0 0 0 0 0 0 -5.5796 4.2890 3.4827 O 0 0 0 0 0 0 -5.0562 4.3205 4.8027 C 0 0 0 0 0 0 -5.5728 -0.6278 -0.6783 S 0 0 0 0 0 0 -5.6713 -2.0592 -1.8116 C 0 0 0 0 0 0 -6.9988 -2.8168 -1.7712 C 0 0 0 0 0 0 -7.1763 -3.7691 -2.5263 O 0 0 0 0 0 0 -7.9188 -2.3930 -0.8920 N 0 0 0 0 0 0 -9.1435 -2.9532 -0.7291 N 0 0 0 0 0 0 -9.9142 -2.4323 0.1562 C 0 0 0 0 0 0 -11.2504 -2.9026 0.4615 C 0 0 0 0 0 0 -11.9421 -2.2350 1.4146 C 0 0 0 0 0 0 -13.2854 -2.5276 1.9474 C 0 0 0 0 0 0 -14.1303 -1.4439 2.2714 C 0 0 0 0 0 0 -15.4279 -1.6671 2.7719 C 0 0 0 0 0 0 -15.8957 -2.9816 2.9541 C 0 0 0 0 0 0 -15.0626 -4.0701 2.6359 C 0 0 0 0 0 0 -13.7657 -3.8438 2.1349 C 0 0 0 0 0 0 -11.9049 -4.2545 -0.4025 Cl 0 0 0 0 0 0 3.6831 3.9530 -0.4142 H 0 0 0 0 0 0 3.9080 5.2460 0.7577 H 0 0 0 0 0 0 3.4129 3.6541 1.3202 H 0 0 0 0 0 0 -0.5522 5.3139 -0.0036 H 0 0 0 0 0 0 -2.3482 3.7271 -0.6043 H 0 0 0 0 0 0 0.5125 0.4984 -0.6060 H 0 0 0 0 0 0 2.3017 2.0676 -0.0197 H 0 0 0 0 0 0 -2.5425 1.0914 2.1053 H 0 0 0 0 0 0 -3.4784 2.5271 3.8528 H 0 0 0 0 0 0 -6.3293 4.1267 1.0234 H 0 0 0 0 0 0 -5.3789 2.6741 -0.7435 H 0 0 0 0 0 0 -4.0101 4.6298 4.8099 H 0 0 0 0 0 0 -5.6170 5.0436 5.3948 H 0 0 0 0 0 0 -5.1505 3.3503 5.2923 H 0 0 0 0 0 0 -5.5037 -1.7209 -2.8347 H 0 0 0 0 0 0 -4.8732 -2.7634 -1.5739 H 0 0 0 0 0 0 -7.6890 -1.6001 -0.3096 H 0 0 0 0 0 0 -9.5902 -1.5753 0.7493 H 0 0 0 0 0 0 -11.4761 -1.3843 1.8927 H 0 0 0 0 0 0 -13.7884 -0.4290 2.1298 H 0 0 0 0 0 0 -16.0658 -0.8291 3.0127 H 0 0 0 0 0 0 -16.8913 -3.1554 3.3365 H 0 0 0 0 0 0 -15.4162 -5.0813 2.7760 H 0 0 0 0 0 0 -13.1390 -4.6943 1.9128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 22 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 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 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02360970 > 32.6943 > 9.83487e-05 > 1 $$$$ ZINC02366314 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.6405 1.4751 -2.0858 C 0 0 0 0 0 0 2.2474 1.4293 -0.7980 O 0 0 0 0 0 0 1.8045 0.4487 0.0650 C 0 0 0 0 0 0 1.2794 -0.7768 -0.4071 C 0 0 0 0 0 0 0.8612 -1.7791 0.4863 C 0 0 0 0 0 0 0.9694 -1.5599 1.8724 C 0 0 0 0 0 0 1.5005 -0.3476 2.3735 C 0 0 0 0 0 0 1.9117 0.6574 1.4671 C 0 0 0 0 0 0 2.4212 1.8163 2.0117 O 0 0 0 0 0 0 1.9060 3.0347 1.4941 C 0 0 0 0 0 0 1.6378 -0.0774 3.7211 O 0 0 0 0 0 0 1.1330 -1.0218 4.6521 C 0 0 0 0 0 0 0.3420 -3.0564 0.0025 C 0 0 0 0 0 0 -0.7536 -3.6383 0.5180 N 0 0 0 0 0 0 -0.8913 -4.8636 -0.1159 N 0 0 0 0 0 0 0.1357 -4.9559 -0.9669 C 0 0 0 0 0 0 0.9056 -3.8609 -0.9184 N 0 0 0 0 0 0 2.0939 -3.6311 -1.6417 C 0 0 0 0 0 0 2.0333 -3.2309 -2.9923 C 0 0 0 0 0 0 3.2201 -2.9802 -3.7063 C 0 0 0 0 0 0 4.4699 -3.1370 -3.0756 C 0 0 0 0 0 0 4.5326 -3.5412 -1.7272 C 0 0 0 0 0 0 3.3458 -3.7870 -1.0090 C 0 0 0 0 0 0 0.4713 -6.3666 -1.9768 S 0 0 0 0 0 0 -1.1772 -7.1580 -1.9904 C 0 0 0 0 0 0 -2.1731 -6.4919 -2.9417 C 0 0 0 0 0 0 -2.6660 -7.1467 -3.8609 O 0 0 0 0 0 0 -2.4620 -5.2049 -2.7072 N 0 0 0 0 0 0 -2.9980 -4.3671 -3.6201 N 0 0 0 0 0 0 -2.7856 -3.1170 -3.4002 C 0 0 0 0 0 0 -3.1917 -2.0591 -4.3474 C 0 0 0 0 0 0 -4.3842 -2.2786 -5.0822 C 0 0 0 0 0 0 -4.8697 -1.3253 -5.9940 C 0 0 0 0 0 0 -4.1624 -0.1298 -6.1892 C 0 0 0 0 0 0 -2.9707 0.0986 -5.4781 C 0 0 0 0 0 0 -2.4548 -0.8463 -4.5557 C 0 0 0 0 0 0 -1.1348 -0.5087 -3.8812 C 0 0 0 0 0 0 -0.6001 -1.2881 -3.0623 O 0 0 0 0 0 0 1.9825 0.6635 -2.7292 H 0 0 0 0 0 0 0.5532 1.4362 -2.0084 H 0 0 0 0 0 0 1.8989 2.4114 -2.5787 H 0 0 0 0 0 0 1.1900 -0.9675 -1.4657 H 0 0 0 0 0 0 0.6404 -2.3485 2.5306 H 0 0 0 0 0 0 2.5322 3.4101 0.6847 H 0 0 0 0 0 0 0.8807 2.9351 1.1328 H 0 0 0 0 0 0 1.9061 3.7870 2.2822 H 0 0 0 0 0 0 1.2745 -0.6396 5.6628 H 0 0 0 0 0 0 0.0645 -1.1906 4.5102 H 0 0 0 0 0 0 1.6633 -1.9723 4.5821 H 0 0 0 0 0 0 1.0764 -3.0871 -3.4771 H 0 0 0 0 0 0 3.1609 -2.6529 -4.7343 H 0 0 0 0 0 0 5.3777 -2.9360 -3.6252 H 0 0 0 0 0 0 5.4903 -3.6530 -1.2412 H 0 0 0 0 0 0 3.3972 -4.0862 0.0273 H 0 0 0 0 0 0 -1.0413 -8.1887 -2.3171 H 0 0 0 0 0 0 -1.5977 -7.2133 -0.9868 H 0 0 0 0 0 0 -2.0543 -4.7480 -1.8996 H 0 0 0 0 0 0 -2.2772 -2.8128 -2.4844 H 0 0 0 0 0 0 -4.9433 -3.1925 -4.9411 H 0 0 0 0 0 0 -5.7816 -1.5138 -6.5400 H 0 0 0 0 0 0 -4.5223 0.6113 -6.8870 H 0 0 0 0 0 0 -2.4279 1.0178 -5.6482 H 0 0 0 0 0 0 -0.5784 0.5740 -4.1703 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC02366314 > 17.7816 > 8.31126e-05 > 1 $$$$ ZINC02366833 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.2805 11.3281 3.5354 C 0 0 0 0 0 0 -7.6913 10.0750 4.0624 O 0 0 0 0 0 0 -6.8893 8.9792 3.8331 C 0 0 0 0 0 0 -7.3173 7.7515 4.3739 C 0 0 0 0 0 0 -6.5610 6.5776 4.1901 C 0 0 0 0 0 0 -5.3553 6.6083 3.4574 C 0 0 0 0 0 0 -4.9232 7.8392 2.9136 C 0 0 0 0 0 0 -5.6795 9.0138 3.0975 C 0 0 0 0 0 0 -4.5745 5.3648 3.2740 C 0 0 0 0 0 0 -3.4787 5.2824 2.6409 N 0 0 0 0 0 0 -2.9983 3.9663 2.6482 O 0 0 0 0 0 0 -1.6978 3.9645 2.0592 C 0 0 0 0 0 0 -1.1388 2.5400 2.0662 C 0 0 0 0 0 0 0.0366 2.3329 1.7757 O 0 0 0 0 0 0 -2.0156 1.5786 2.3884 N 0 0 0 0 0 0 -1.7664 0.2656 2.6427 C 0 0 0 0 0 0 -2.1626 -0.3787 3.7815 C 0 0 0 0 0 0 -1.7610 -1.7387 3.6676 C 0 0 0 0 0 0 -1.1733 -1.8952 2.4356 C 0 0 0 0 0 0 -1.1615 -0.6553 1.7831 N 0 0 0 0 0 0 -0.6411 -0.4156 0.4362 C 0 0 0 0 0 0 0.8348 -0.6397 0.3239 C 0 0 0 0 0 0 1.9170 -0.2049 1.0384 C 0 0 0 0 0 0 3.0618 -0.8003 0.4403 C 0 0 0 0 0 0 2.5937 -1.5545 -0.5977 C 0 0 0 0 0 0 1.2390 -1.4628 -0.6854 O 0 0 0 0 0 0 -0.6078 -3.0828 1.8040 C 0 0 0 0 0 0 -1.2734 -3.7165 0.7330 C 0 0 0 0 0 0 -0.7231 -4.8639 0.1292 C 0 0 0 0 0 0 0.4967 -5.3889 0.5971 C 0 0 0 0 0 0 1.1621 -4.7669 1.6706 C 0 0 0 0 0 0 0.6088 -3.6202 2.2723 C 0 0 0 0 0 0 -1.9478 -2.8135 4.6626 C 0 0 0 0 0 0 -2.5170 -4.0518 4.2902 C 0 0 0 0 0 0 -2.6938 -5.0811 5.2350 C 0 0 0 0 0 0 -2.3021 -4.8838 6.5718 C 0 0 0 0 0 0 -1.7315 -3.6570 6.9577 C 0 0 0 0 0 0 -1.5551 -2.6322 6.0078 C 0 0 0 0 0 0 -2.8742 0.2159 4.9080 C 0 0 0 0 0 0 -3.4399 0.6930 5.7979 N 0 0 0 0 0 0 -6.3190 11.6379 3.9470 H 0 0 0 0 0 0 -7.2170 11.3014 2.4468 H 0 0 0 0 0 0 -8.0136 12.0888 3.8037 H 0 0 0 0 0 0 -8.2383 7.7133 4.9376 H 0 0 0 0 0 0 -6.9161 5.6515 4.6190 H 0 0 0 0 0 0 -4.0028 7.8894 2.3490 H 0 0 0 0 0 0 -5.3079 9.9291 2.6631 H 0 0 0 0 0 0 -5.0034 4.4686 3.7330 H 0 0 0 0 0 0 -1.0182 4.6107 2.6178 H 0 0 0 0 0 0 -1.7345 4.3243 1.0296 H 0 0 0 0 0 0 -2.8979 1.9649 2.7018 H 0 0 0 0 0 0 -0.8887 0.5908 0.1072 H 0 0 0 0 0 0 -1.1676 -1.0769 -0.2511 H 0 0 0 0 0 0 1.8799 0.4591 1.8905 H 0 0 0 0 0 0 4.0955 -0.6917 0.7340 H 0 0 0 0 0 0 3.0614 -2.1876 -1.3376 H 0 0 0 0 0 0 -2.2113 -3.3207 0.3725 H 0 0 0 0 0 0 -1.2364 -5.3410 -0.6928 H 0 0 0 0 0 0 0.9211 -6.2681 0.1345 H 0 0 0 0 0 0 2.0976 -5.1666 2.0334 H 0 0 0 0 0 0 1.1234 -3.1436 3.0941 H 0 0 0 0 0 0 -2.8206 -4.2178 3.2669 H 0 0 0 0 0 0 -3.1290 -6.0222 4.9318 H 0 0 0 0 0 0 -2.4368 -5.6718 7.2986 H 0 0 0 0 0 0 -1.4267 -3.5008 7.9823 H 0 0 0 0 0 0 -1.1084 -1.6990 6.3192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 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 51 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 33 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 26 1 0 0 0 22 23 2 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 3 0 0 0 M END > ZINC02366833 > 49.7094 > 0.000100286 > 1 $$$$ ZINC02367110 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.8529 3.7483 3.7760 C 0 0 0 0 0 0 1.3367 3.6159 2.3296 C 0 0 0 0 0 0 2.1209 4.6203 1.4574 C 0 0 0 0 0 0 -0.1517 4.0134 2.2789 C 0 0 0 0 0 0 1.4962 2.1592 1.8578 C 0 0 0 0 0 0 0.8366 1.1234 2.5585 C 0 0 0 0 0 0 0.9599 -0.2191 2.1538 C 0 0 0 0 0 0 1.7438 -0.5678 1.0393 C 0 0 0 0 0 0 2.4080 0.4618 0.3309 C 0 0 0 0 0 0 2.2846 1.8055 0.7360 C 0 0 0 0 0 0 1.8093 -1.9053 0.7160 O 0 0 0 0 0 0 2.5829 -2.2890 -0.4132 C 0 0 0 0 0 0 2.5034 -3.8098 -0.5835 C 0 0 0 0 0 0 1.2567 -4.1471 -1.1771 O 0 0 0 0 0 0 0.9971 -5.4737 -1.4425 C 0 0 0 0 0 0 1.8749 -6.5402 -1.1265 C 0 0 0 0 0 0 1.5241 -7.8685 -1.4387 C 0 0 0 0 0 0 0.3038 -8.1563 -2.0812 C 0 0 0 0 0 0 -0.5792 -7.0977 -2.3782 C 0 0 0 0 0 0 -0.2301 -5.7698 -2.0668 C 0 0 0 0 0 0 -0.0607 -9.5581 -2.3468 C 0 0 0 0 0 0 -0.3668 -10.1928 -3.5137 C 0 0 0 0 0 0 -0.2676 -9.5533 -4.8313 C 0 0 0 0 0 0 0.1374 -8.3529 -5.0822 N 0 0 0 0 0 0 -0.6506 -10.3841 -5.8851 N 0 0 0 0 0 0 -1.0706 -11.6964 -5.7171 C 0 0 0 0 0 0 -1.1551 -12.3029 -4.5769 N 0 0 0 0 0 0 -0.8080 -11.6122 -3.4096 C 0 0 0 0 0 0 -0.8810 -12.2000 -2.3300 O 0 0 0 0 0 0 -1.4568 -12.3615 -7.3398 S 0 0 0 0 0 0 -0.9983 -10.7874 -8.0224 C 0 0 0 0 0 0 -0.6226 -9.9270 -7.1448 N 0 0 0 0 0 0 -1.0248 -10.4381 -9.4596 C 0 0 0 0 0 0 -1.4436 -11.3929 -10.4074 C 0 0 0 0 0 0 -1.4541 -11.0206 -11.7636 C 0 0 0 0 0 0 -1.0486 -9.7196 -12.1123 C 0 0 0 0 0 0 -0.6479 -8.8059 -11.2068 N 0 0 0 0 0 0 -0.6356 -9.1563 -9.9047 C 0 0 0 0 0 0 2.9006 3.4534 3.8467 H 0 0 0 0 0 0 1.7761 4.7750 4.1350 H 0 0 0 0 0 0 1.2922 3.1243 4.4717 H 0 0 0 0 0 0 1.7841 4.6018 0.4202 H 0 0 0 0 0 0 1.9895 5.6421 1.8150 H 0 0 0 0 0 0 3.1920 4.4150 1.4707 H 0 0 0 0 0 0 -0.7651 3.3962 2.9352 H 0 0 0 0 0 0 -0.2992 5.0494 2.5853 H 0 0 0 0 0 0 -0.5508 3.9098 1.2691 H 0 0 0 0 0 0 0.2247 1.3492 3.4185 H 0 0 0 0 0 0 0.4457 -0.9937 2.7035 H 0 0 0 0 0 0 3.0206 0.2491 -0.5312 H 0 0 0 0 0 0 2.8111 2.5497 0.1600 H 0 0 0 0 0 0 2.2373 -1.7922 -1.3211 H 0 0 0 0 0 0 3.6228 -2.0049 -0.2458 H 0 0 0 0 0 0 3.3111 -4.1357 -1.2405 H 0 0 0 0 0 0 2.6313 -4.3020 0.3818 H 0 0 0 0 0 0 2.8231 -6.3687 -0.6422 H 0 0 0 0 0 0 2.2018 -8.6709 -1.1875 H 0 0 0 0 0 0 -1.5232 -7.3026 -2.8605 H 0 0 0 0 0 0 -0.9101 -4.9675 -2.3112 H 0 0 0 0 0 0 -0.1566 -10.1130 -1.4248 H 0 0 0 0 0 0 0.1060 -8.1933 -6.0799 H 0 0 0 0 0 0 -1.7523 -12.3883 -10.1238 H 0 0 0 0 0 0 -1.7669 -11.7168 -12.5279 H 0 0 0 0 0 0 -1.0460 -9.4049 -13.1455 H 0 0 0 0 0 0 -0.3063 -8.3874 -9.2208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 13 55 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 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 59 1 0 0 0 21 22 2 0 0 0 21 60 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 61 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 M END > ZINC02367110 > 18.1851 > 6.70305e-05 > 1 $$$$ ZINC02367111 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.7663 -13.9430 -1.9380 H 0 0 0 0 0 0 1.8374 -12.9339 -1.9653 N 0 0 0 0 0 0 1.7705 -12.4763 -0.7569 C 0 0 0 0 0 0 1.8397 -11.0660 -0.3728 C 0 0 0 0 0 0 1.9940 -10.1496 -1.3686 C 0 0 0 0 0 0 2.1935 -8.6927 -1.2975 C 0 0 0 0 0 0 1.3051 -7.8400 -1.9810 C 0 0 0 0 0 0 1.4951 -6.4451 -1.9553 C 0 0 0 0 0 0 2.5792 -5.8764 -1.2589 C 0 0 0 0 0 0 3.4833 -6.7361 -0.5872 C 0 0 0 0 0 0 3.2933 -8.1314 -0.6152 C 0 0 0 0 0 0 2.6866 -4.5035 -1.2884 O 0 0 0 0 0 0 3.7476 -3.8945 -0.5645 C 0 0 0 0 0 0 3.6544 -2.3732 -0.7224 C 0 0 0 0 0 0 2.6274 -1.8788 0.1268 O 0 0 0 0 0 0 2.3756 -0.5244 0.1280 C 0 0 0 0 0 0 1.3437 -0.0687 0.9681 C 0 0 0 0 0 0 1.0178 1.2989 1.0350 C 0 0 0 0 0 0 1.7170 2.2534 0.2610 C 0 0 0 0 0 0 2.7554 1.7920 -0.5839 C 0 0 0 0 0 0 3.0817 0.4231 -0.6510 C 0 0 0 0 0 0 1.3313 3.7405 0.3601 C 0 0 0 0 0 0 1.5126 4.2240 1.8124 C 0 0 0 0 0 0 2.1913 4.6470 -0.5473 C 0 0 0 0 0 0 -0.1411 3.9194 -0.0591 C 0 0 0 0 0 0 1.7189 -10.6780 1.0635 C 0 0 0 0 0 0 1.6806 -9.5099 1.4431 O 0 0 0 0 0 0 1.6224 -11.6920 2.0263 N 0 0 0 0 0 0 1.5762 -12.9278 1.6435 C 0 0 0 0 0 0 1.6289 -13.3475 0.3217 N 0 0 0 0 0 0 1.5563 -14.6683 0.1120 N 0 0 0 0 0 0 1.4527 -15.3622 1.1891 C 0 0 0 0 0 0 1.4339 -14.3900 2.6760 S 0 0 0 0 0 0 1.3621 -16.8375 1.1313 C 0 0 0 0 0 0 1.2350 -17.5812 2.3215 C 0 0 0 0 0 0 1.1520 -18.9816 2.2224 C 0 0 0 0 0 0 1.1989 -19.5749 0.9479 C 0 0 0 0 0 0 1.3204 -18.8648 -0.1906 N 0 0 0 0 0 0 1.4003 -17.5216 -0.1028 C 0 0 0 0 0 0 2.0605 -10.5120 -2.3851 H 0 0 0 0 0 0 0.4680 -8.2539 -2.5241 H 0 0 0 0 0 0 0.8016 -5.8008 -2.4753 H 0 0 0 0 0 0 4.3323 -6.3528 -0.0435 H 0 0 0 0 0 0 3.9940 -8.7738 -0.1024 H 0 0 0 0 0 0 4.6998 -4.2355 -0.9734 H 0 0 0 0 0 0 3.7159 -4.1644 0.4923 H 0 0 0 0 0 0 3.4671 -2.1160 -1.7661 H 0 0 0 0 0 0 4.6056 -1.9271 -0.4283 H 0 0 0 0 0 0 0.7949 -0.7802 1.5675 H 0 0 0 0 0 0 0.2185 1.6077 1.6915 H 0 0 0 0 0 0 3.3246 2.4705 -1.1992 H 0 0 0 0 0 0 3.8810 0.1269 -1.3120 H 0 0 0 0 0 0 2.5429 4.0903 2.1443 H 0 0 0 0 0 0 1.2697 5.2821 1.9143 H 0 0 0 0 0 0 0.8739 3.6816 2.5094 H 0 0 0 0 0 0 2.0871 4.3790 -1.5994 H 0 0 0 0 0 0 1.8960 5.6928 -0.4560 H 0 0 0 0 0 0 3.2487 4.5921 -0.2857 H 0 0 0 0 0 0 -0.8232 3.3689 0.5886 H 0 0 0 0 0 0 -0.4423 4.9668 -0.0230 H 0 0 0 0 0 0 -0.3043 3.5660 -1.0779 H 0 0 0 0 0 0 1.2001 -17.1108 3.2931 H 0 0 0 0 0 0 1.0536 -19.5956 3.1057 H 0 0 0 0 0 0 1.1374 -20.6479 0.8404 H 0 0 0 0 0 0 1.4965 -17.0005 -1.0444 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 30 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 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 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 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 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 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC02367111 > 15.4389 > 8.86702e-05 > 1 $$$$ ZINC02372466 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -8.4123 -1.5443 -4.5039 C 0 0 0 0 0 0 -8.6699 -2.0695 -3.0844 C 0 0 1 0 0 0 -9.6975 -1.8063 -2.8226 H 0 0 0 0 0 0 -8.5323 -3.6040 -3.0166 C 0 0 0 0 0 0 -8.8932 -4.2071 -1.6478 C 0 0 0 0 0 0 -8.8382 -5.7225 -1.6668 C 0 0 0 0 0 0 -9.9911 -6.4698 -1.9857 C 0 0 0 0 0 0 -9.9373 -7.8772 -2.0091 C 0 0 0 0 0 0 -8.7308 -8.5415 -1.7146 C 0 0 0 0 0 0 -7.5778 -7.7977 -1.3968 C 0 0 0 0 0 0 -7.6310 -6.3903 -1.3733 C 0 0 0 0 0 0 -7.7466 -1.4189 -2.1587 N 0 0 0 0 0 0 -8.0536 -0.9001 -0.9611 C 0 0 0 0 0 0 -9.1983 -0.9346 -0.5121 O 0 0 0 0 0 0 -6.9102 -0.3345 -0.2049 C 0 0 0 0 0 0 -6.7352 -0.3882 1.2100 C 0 0 0 0 0 0 -5.5262 0.2451 1.6002 C 0 0 0 0 0 0 -5.0821 0.3603 2.8869 N 0 0 0 0 0 0 -5.9062 -0.2021 3.8036 C 0 0 0 0 0 0 -5.5533 -0.1437 5.1682 C 0 0 0 0 0 0 -6.3719 -0.7145 6.1599 C 0 0 0 0 0 0 -7.5658 -1.3573 5.7925 C 0 0 0 0 0 0 -7.9330 -1.4243 4.4362 C 0 0 0 0 0 0 -7.1248 -0.8571 3.4293 C 0 0 0 0 0 0 -7.5261 -0.9496 2.1364 N 0 0 0 0 0 0 -4.9412 0.6960 0.4106 N 0 0 0 0 0 0 -5.7974 0.3477 -0.6401 C 0 0 0 0 0 0 -5.4887 0.6753 -1.9638 N 0 0 0 0 0 0 -3.7711 1.3919 0.0933 N 0 0 0 0 0 0 -2.8107 1.4907 0.9161 C 0 0 0 0 0 0 -1.5315 2.2193 0.6988 C 0 0 0 0 0 0 -0.6396 2.2794 1.7951 C 0 0 0 0 0 0 0.5945 2.9450 1.6963 C 0 0 0 0 0 0 0.9556 3.5632 0.4895 C 0 0 0 0 0 0 0.0840 3.5133 -0.6127 C 0 0 0 0 0 0 -1.1662 2.8449 -0.5296 C 0 0 0 0 0 0 -2.0348 2.7773 -1.6026 O 0 0 0 0 0 0 -1.6865 3.4245 -2.8176 C 0 0 0 0 0 0 -7.4029 -1.7793 -4.8433 H 0 0 0 0 0 0 -9.1112 -1.9846 -5.2159 H 0 0 0 0 0 0 -8.5395 -0.4621 -4.5519 H 0 0 0 0 0 0 -9.1858 -4.0469 -3.7696 H 0 0 0 0 0 0 -7.5181 -3.9007 -3.2872 H 0 0 0 0 0 0 -8.2157 -3.8416 -0.8755 H 0 0 0 0 0 0 -9.8916 -3.8857 -1.3474 H 0 0 0 0 0 0 -10.9197 -5.9660 -2.2128 H 0 0 0 0 0 0 -10.8223 -8.4468 -2.2523 H 0 0 0 0 0 0 -8.6900 -9.6209 -1.7317 H 0 0 0 0 0 0 -6.6521 -8.3063 -1.1701 H 0 0 0 0 0 0 -6.7432 -5.8250 -1.1290 H 0 0 0 0 0 0 -6.7754 -1.3307 -2.4261 H 0 0 0 0 0 0 -4.6369 0.3495 5.4561 H 0 0 0 0 0 0 -6.0830 -0.6578 7.1995 H 0 0 0 0 0 0 -8.2018 -1.7983 6.5466 H 0 0 0 0 0 0 -8.8523 -1.9177 4.1563 H 0 0 0 0 0 0 -4.6683 1.2690 -2.0403 H 0 0 0 0 0 0 -6.1943 0.8583 -2.6624 H 0 0 0 0 0 0 -2.8800 1.0020 1.8896 H 0 0 0 0 0 0 -0.9008 1.8112 2.7338 H 0 0 0 0 0 0 1.2619 2.9813 2.5457 H 0 0 0 0 0 0 1.9029 4.0766 0.4069 H 0 0 0 0 0 0 0.4063 4.0009 -1.5194 H 0 0 0 0 0 0 -1.5592 4.4986 -2.6764 H 0 0 0 0 0 0 -0.7776 3.0026 -3.2486 H 0 0 0 0 0 0 -2.4891 3.2818 -3.5410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02372466 > 2_S_12_4_1_3 > 76.8456 > 7.13387e-05 > 1 > 2_S_12_4_1_3 $$$$ ZINC02372471 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.2053 1.0821 1.3672 C 0 0 0 0 0 0 -0.3893 0.7498 0.1100 C 0 0 2 0 0 0 -0.2373 -0.3320 0.0983 H 0 0 0 0 0 0 0.9937 1.4315 0.1380 C 0 0 0 0 0 0 1.9082 1.0453 -1.0376 C 0 0 0 0 0 0 3.2870 1.6631 -0.9065 C 0 0 0 0 0 0 3.5426 2.9428 -1.4417 C 0 0 0 0 0 0 4.8212 3.5198 -1.3147 C 0 0 0 0 0 0 5.8478 2.8197 -0.6517 C 0 0 0 0 0 0 5.5951 1.5422 -0.1154 C 0 0 0 0 0 0 4.3166 0.9646 -0.2421 C 0 0 0 0 0 0 -1.1475 1.1506 -1.0722 N 0 0 0 0 0 0 -1.3176 0.4311 -2.1907 C 0 0 0 0 0 0 -0.8184 -0.6848 -2.3276 O 0 0 0 0 0 0 -2.1012 1.0979 -3.2585 C 0 0 0 0 0 0 -1.8695 0.9823 -4.6616 C 0 0 0 0 0 0 -2.8006 1.7592 -5.3994 C 0 0 0 0 0 0 -2.8387 1.8509 -6.7618 N 0 0 0 0 0 0 -1.8810 1.1244 -7.3871 C 0 0 0 0 0 0 -1.8222 1.1385 -8.7965 C 0 0 0 0 0 0 -0.8458 0.4047 -9.4946 C 0 0 0 0 0 0 0.0929 -0.3598 -8.7818 C 0 0 0 0 0 0 0.0483 -0.3853 -7.3760 C 0 0 0 0 0 0 -0.9238 0.3437 -6.6602 C 0 0 0 0 0 0 -0.9224 0.2835 -5.3047 N 0 0 0 0 0 0 -3.6203 2.3675 -4.4409 N 0 0 0 0 0 0 -3.1858 1.9408 -3.1809 C 0 0 0 0 0 0 -3.8202 2.3730 -2.0124 N 0 0 0 0 0 0 -4.7170 3.2328 -4.4926 N 0 0 0 0 0 0 -4.9953 3.8940 -5.5388 C 0 0 0 0 0 0 -6.1424 4.8250 -5.7175 C 0 0 0 0 0 0 -6.3148 5.3818 -7.0063 C 0 0 0 0 0 0 -7.3681 6.2709 -7.2824 C 0 0 0 0 0 0 -8.2689 6.6180 -6.2641 C 0 0 0 0 0 0 -8.1138 6.0770 -4.9755 C 0 0 0 0 0 0 -7.0552 5.1776 -4.6800 C 0 0 0 0 0 0 -6.8798 4.6399 -3.4190 O 0 0 0 0 0 0 -7.8045 4.9663 -2.3919 C 0 0 0 0 0 0 -1.3905 2.1531 1.4559 H 0 0 0 0 0 0 -2.1704 0.5741 1.3554 H 0 0 0 0 0 0 -0.6816 0.7615 2.2685 H 0 0 0 0 0 0 0.8757 2.5156 0.1643 H 0 0 0 0 0 0 1.4974 1.1616 1.0673 H 0 0 0 0 0 0 2.0031 -0.0399 -1.0987 H 0 0 0 0 0 0 1.4713 1.3618 -1.9852 H 0 0 0 0 0 0 2.7589 3.4848 -1.9512 H 0 0 0 0 0 0 5.0143 4.4995 -1.7270 H 0 0 0 0 0 0 6.8287 3.2620 -0.5552 H 0 0 0 0 0 0 6.3820 1.0041 0.3927 H 0 0 0 0 0 0 4.1289 -0.0157 0.1717 H 0 0 0 0 0 0 -1.6061 2.0519 -1.0702 H 0 0 0 0 0 0 -2.5415 1.7241 -9.3493 H 0 0 0 0 0 0 -0.8191 0.4290 -10.5745 H 0 0 0 0 0 0 0.8464 -0.9275 -9.3086 H 0 0 0 0 0 0 0.7702 -0.9752 -6.8302 H 0 0 0 0 0 0 -3.8680 1.8117 -1.1745 H 0 0 0 0 0 0 -4.6620 2.9100 -2.1980 H 0 0 0 0 0 0 -4.3536 3.8111 -6.4178 H 0 0 0 0 0 0 -5.6325 5.1249 -7.8044 H 0 0 0 0 0 0 -7.4841 6.6847 -8.2741 H 0 0 0 0 0 0 -9.0808 7.3009 -6.4696 H 0 0 0 0 0 0 -8.8294 6.3753 -4.2254 H 0 0 0 0 0 0 -8.8166 4.6523 -2.6504 H 0 0 0 0 0 0 -7.5224 4.4436 -1.4781 H 0 0 0 0 0 0 -7.7983 6.0350 -2.1737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02372471 > 2_R_12_4_1_3 > 76.8456 > 6.45533e-05 > 1 > 2_R_12_4_1_3 $$$$ ZINC02373376 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 1.9169 -4.7780 13.1180 C 0 0 0 0 0 0 2.9465 -4.1703 12.3528 O 0 0 0 0 0 0 2.9990 -4.4445 11.0036 C 0 0 0 0 0 0 2.1622 -5.3810 10.3470 C 0 0 0 0 0 0 2.2890 -5.6005 8.9618 C 0 0 0 0 0 0 3.2493 -4.8911 8.2183 C 0 0 0 0 0 0 4.0883 -3.9553 8.8583 C 0 0 0 0 0 0 3.9567 -3.7407 10.2470 C 0 0 0 0 0 0 5.1322 -3.1869 8.0478 C 0 0 1 0 0 0 5.6107 -2.4792 8.7267 H 0 0 0 0 0 0 6.2645 -4.0888 7.5592 C 0 0 0 0 0 0 6.6094 -4.1200 6.2546 C 0 0 0 0 0 0 7.7426 -4.9467 5.7852 C 0 0 0 0 0 0 8.2518 -4.8146 4.4719 C 0 0 0 0 0 0 9.3490 -5.5858 4.0430 C 0 0 0 0 0 0 9.9536 -6.4992 4.9250 C 0 0 0 0 0 0 9.4580 -6.6405 6.2341 C 0 0 0 0 0 0 8.3594 -5.8679 6.6661 C 0 0 0 0 0 0 7.8222 -6.0626 8.0733 C 0 0 0 0 0 0 7.0335 -4.8608 8.6235 C 0 0 0 0 0 0 5.8873 -3.3744 5.3186 N 0 0 0 0 0 0 4.9382 -2.5593 5.6528 C 0 0 0 0 0 0 4.5463 -2.3508 6.9733 N 0 0 0 0 0 0 3.5729 -1.4406 7.1915 C 0 0 0 0 0 0 3.1845 -1.1277 8.3184 O 0 0 0 0 0 0 3.0639 -0.8559 5.9591 C 0 0 0 0 0 0 2.0464 0.0332 5.9492 C 0 0 0 0 0 0 1.4553 0.7325 4.7950 C 0 0 0 0 0 0 2.2088 1.1289 3.6682 C 0 0 0 0 0 0 1.5853 1.7697 2.5806 C 0 0 0 0 0 0 0.2020 2.0267 2.5885 C 0 0 0 0 0 0 -0.5552 1.6330 3.7179 C 0 0 0 0 0 0 0.0693 0.9931 4.8065 C 0 0 0 0 0 0 -0.3194 2.6535 1.4803 O 0 0 0 0 0 0 -1.7244 2.9085 1.4457 C 0 0 0 0 0 0 -2.1649 3.5878 0.1426 C 0 0 0 0 0 0 -1.3068 3.8183 -0.7390 O 0 0 0 0 0 0 3.9259 -1.5360 4.5825 S 0 0 0 0 0 0 2.0232 -5.8633 13.1373 H 0 0 0 0 0 0 1.9763 -4.4228 14.1467 H 0 0 0 0 0 0 0.9289 -4.5171 12.7357 H 0 0 0 0 0 0 1.4144 -5.9440 10.8831 H 0 0 0 0 0 0 1.6464 -6.3146 8.4681 H 0 0 0 0 0 0 3.3424 -5.0672 7.1560 H 0 0 0 0 0 0 4.5878 -3.0194 10.7449 H 0 0 0 0 0 0 7.8040 -4.1140 3.7822 H 0 0 0 0 0 0 9.7251 -5.4732 3.0367 H 0 0 0 0 0 0 10.7945 -7.0926 4.5966 H 0 0 0 0 0 0 9.9214 -7.3491 6.9049 H 0 0 0 0 0 0 8.6338 -6.3186 8.7552 H 0 0 0 0 0 0 7.1626 -6.9307 8.0393 H 0 0 0 0 0 0 7.7261 -4.1512 9.0766 H 0 0 0 0 0 0 6.3747 -5.2011 9.4221 H 0 0 0 0 0 0 1.6258 0.3208 6.9039 H 0 0 0 0 0 0 3.2743 0.9697 3.6272 H 0 0 0 0 0 0 2.1669 2.0749 1.7228 H 0 0 0 0 0 0 -1.6185 1.8110 3.7680 H 0 0 0 0 0 0 -0.5315 0.6958 5.6533 H 0 0 0 0 0 0 -2.0092 3.5589 2.2733 H 0 0 0 0 0 0 -2.2799 1.9746 1.5363 H 0 0 0 0 0 0 -3.3814 3.8670 0.0514 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02373376 > 9_S_23_11_7_10 > 26.9622 > 8.93298e-05 > 1 > 9_S_23_11_7_10 $$$$ ZINC02373380 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -9.5894 8.1224 2.6116 C 0 0 0 0 0 0 -9.3742 7.2155 1.5409 O 0 0 0 0 0 0 -8.8231 5.9870 1.8333 C 0 0 0 0 0 0 -8.5531 5.5259 3.1458 C 0 0 0 0 0 0 -7.9921 4.2507 3.3509 C 0 0 0 0 0 0 -7.6951 3.4236 2.2527 C 0 0 0 0 0 0 -7.9561 3.8704 0.9407 C 0 0 0 0 0 0 -8.5207 5.1486 0.7422 C 0 0 0 0 0 0 -7.6378 2.9675 -0.2514 C 0 0 2 0 0 0 -7.7930 3.5655 -1.1509 H 0 0 0 0 0 0 -8.6280 1.8125 -0.3763 C 0 0 0 0 0 0 -8.1973 0.5383 -0.4817 C 0 0 0 0 0 0 -9.1568 -0.5827 -0.5831 C 0 0 0 0 0 0 -8.7316 -1.9254 -0.4505 C 0 0 0 0 0 0 -9.6567 -2.9846 -0.5200 C 0 0 0 0 0 0 -11.0219 -2.7134 -0.7211 C 0 0 0 0 0 0 -11.4587 -1.3826 -0.8541 C 0 0 0 0 0 0 -10.5337 -0.3196 -0.7838 C 0 0 0 0 0 0 -11.0261 1.1062 -0.9639 C 0 0 0 0 0 0 -10.1051 2.1783 -0.3538 C 0 0 0 0 0 0 -6.8283 0.2575 -0.4904 N 0 0 0 0 0 0 -5.9213 1.1785 -0.4101 C 0 0 0 0 0 0 -6.2210 2.5371 -0.3272 N 0 0 0 0 0 0 -5.1798 3.3957 -0.2706 C 0 0 0 0 0 0 -5.3157 4.6203 -0.2559 O 0 0 0 0 0 0 -3.8915 2.7174 -0.2676 C 0 0 0 0 0 0 -2.7240 3.3872 -0.1479 C 0 0 0 0 0 0 -1.3538 2.8463 -0.1681 C 0 0 0 0 0 0 -0.3814 3.4534 0.6529 C 0 0 0 0 0 0 0.9355 2.9568 0.6928 C 0 0 0 0 0 0 1.3118 1.8450 -0.0832 C 0 0 0 0 0 0 0.3395 1.2355 -0.9122 C 0 0 0 0 0 0 -0.9783 1.7319 -0.9508 C 0 0 0 0 0 0 2.6185 1.4271 0.0215 O 0 0 0 0 0 0 3.0252 0.2843 -0.7333 C 0 0 0 0 0 0 4.4956 -0.0831 -0.4961 C 0 0 0 0 0 0 5.1594 0.5820 0.3306 O 0 0 0 0 0 0 -4.1392 0.9778 -0.3784 S 0 0 0 0 0 0 -8.6599 8.3476 3.1365 H 0 0 0 0 0 0 -9.9796 9.0598 2.2157 H 0 0 0 0 0 0 -10.3213 7.7340 3.3209 H 0 0 0 0 0 0 -8.7670 6.1309 4.0129 H 0 0 0 0 0 0 -7.7882 3.9064 4.3542 H 0 0 0 0 0 0 -7.2682 2.4447 2.4189 H 0 0 0 0 0 0 -8.7188 5.5031 -0.2584 H 0 0 0 0 0 0 -7.6879 -2.1525 -0.2889 H 0 0 0 0 0 0 -9.3156 -4.0043 -0.4169 H 0 0 0 0 0 0 -11.7325 -3.5253 -0.7756 H 0 0 0 0 0 0 -12.5076 -1.1806 -1.0154 H 0 0 0 0 0 0 -11.1042 1.2768 -2.0382 H 0 0 0 0 0 0 -12.0343 1.2104 -0.5612 H 0 0 0 0 0 0 -10.3703 2.3256 0.6938 H 0 0 0 0 0 0 -10.2704 3.1338 -0.8523 H 0 0 0 0 0 0 -2.7729 4.4657 -0.0731 H 0 0 0 0 0 0 -0.6398 4.3034 1.2668 H 0 0 0 0 0 0 1.6747 3.4250 1.3264 H 0 0 0 0 0 0 0.5856 0.3856 -1.5300 H 0 0 0 0 0 0 -1.6859 1.2538 -1.6090 H 0 0 0 0 0 0 2.4205 -0.5817 -0.4625 H 0 0 0 0 0 0 2.8968 0.4729 -1.7996 H 0 0 0 0 0 0 4.9352 -1.0486 -1.1602 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02373380 > 9_R_23_11_7_10 > 26.7566 > 5.82859e-05 > 1 > 9_R_23_11_7_10 $$$$ ZINC02373898 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.8158 5.8213 0.2903 C 0 0 0 0 0 0 -6.5297 5.8481 -0.3105 O 0 0 0 0 0 0 -5.8540 4.6582 -0.4813 C 0 0 0 0 0 0 -6.3464 3.4057 -0.0390 C 0 0 0 0 0 0 -5.5994 2.2311 -0.2399 C 0 0 0 0 0 0 -4.3470 2.2911 -0.8809 C 0 0 0 0 0 0 -3.8567 3.5326 -1.3359 C 0 0 0 0 0 0 -4.6050 4.7200 -1.1408 C 0 0 0 0 0 0 -4.1751 5.9638 -1.5518 O 0 0 0 0 0 0 -3.0883 6.0433 -2.4609 C 0 0 0 0 0 0 -3.5283 1.0302 -1.0686 C 0 0 0 0 0 0 -3.0413 0.4667 0.2772 C 0 0 0 0 0 0 -1.9270 -0.5007 0.0970 N 0 0 0 0 0 0 -0.6314 -0.0520 0.0047 C 0 0 0 0 0 0 0.5970 1.5584 0.0050 H 0 0 0 0 0 0 0.4684 -0.9773 -0.1479 C 0 0 0 0 0 0 0.1799 -2.2969 -0.2028 C 0 0 0 0 0 0 -1.1926 -2.7519 -0.1248 C 0 0 0 0 0 0 -2.2020 -1.8759 0.0182 C 0 0 0 0 0 0 -3.5347 -2.2817 0.0693 N 0 0 0 0 0 0 -3.8379 -3.5412 -0.0104 C 0 0 0 0 0 0 -5.2045 -4.0339 0.0380 C 0 0 0 0 0 0 -5.4861 -5.3486 -0.0460 C 0 0 0 0 0 0 -4.4329 -6.3245 -0.1886 C 0 0 0 0 0 0 -3.1597 -5.9015 -0.2376 C 0 0 0 0 0 0 -2.8120 -4.5312 -0.1541 N 0 0 0 0 0 0 -1.4863 -4.1871 -0.2166 C 0 0 0 0 0 0 -0.5811 -5.0149 -0.3425 O 0 0 0 0 0 0 1.8669 -0.5047 -0.2396 C 0 0 0 0 0 0 2.1834 0.6824 -0.1625 O 0 0 0 0 0 0 2.8000 -1.4499 -0.4209 N 0 0 0 0 0 0 4.2260 -1.1852 -0.5413 C 0 0 0 0 0 0 4.9975 -2.4824 -0.6768 C 0 0 0 0 0 0 4.9245 -3.4586 0.3407 C 0 0 0 0 0 0 5.6294 -4.6709 0.2104 C 0 0 0 0 0 0 6.4094 -4.9122 -0.9367 C 0 0 0 0 0 0 6.4866 -3.9403 -1.9525 C 0 0 0 0 0 0 5.7824 -2.7272 -1.8234 C 0 0 0 0 0 0 -7.7699 5.4515 1.3153 H 0 0 0 0 0 0 -8.2164 6.8345 0.3243 H 0 0 0 0 0 0 -8.5131 5.2114 -0.2855 H 0 0 0 0 0 0 -7.3001 3.3223 0.4594 H 0 0 0 0 0 0 -6.0007 1.2886 0.1047 H 0 0 0 0 0 0 -2.9019 3.5682 -1.8359 H 0 0 0 0 0 0 -2.9716 7.0764 -2.7886 H 0 0 0 0 0 0 -2.1527 5.7409 -1.9897 H 0 0 0 0 0 0 -3.2626 5.4342 -3.3490 H 0 0 0 0 0 0 -2.6927 1.2260 -1.7421 H 0 0 0 0 0 0 -4.1543 0.2914 -1.5724 H 0 0 0 0 0 0 -3.8775 0.0286 0.8226 H 0 0 0 0 0 0 -2.7073 1.2763 0.9245 H 0 0 0 0 0 0 0.9471 -3.0518 -0.3105 H 0 0 0 0 0 0 -6.0370 -3.3537 0.1438 H 0 0 0 0 0 0 -6.5147 -5.6805 -0.0064 H 0 0 0 0 0 0 -4.6655 -7.3797 -0.2549 H 0 0 0 0 0 0 -2.3394 -6.6004 -0.3437 H 0 0 0 0 0 0 2.5381 -2.4204 -0.5007 H 0 0 0 0 0 0 4.4117 -0.5392 -1.4015 H 0 0 0 0 0 0 4.5848 -0.6509 0.3406 H 0 0 0 0 0 0 4.3373 -3.2800 1.2298 H 0 0 0 0 0 0 5.5780 -5.4161 0.9916 H 0 0 0 0 0 0 6.9532 -5.8412 -1.0356 H 0 0 0 0 0 0 7.0895 -4.1259 -2.8302 H 0 0 0 0 0 0 5.8518 -1.9901 -2.6107 H 0 0 0 0 0 0 -0.3919 1.2814 0.0609 N 0 3 0 0 0 0 -1.0925 1.9995 0.1804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 65 2 0 0 0 15 65 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 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 27 1 0 0 0 27 28 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02373898 > 77.4016 > 8.60643e-05 > 1 $$$$ ZINC02374615 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.5350 -0.7539 6.1402 C 0 0 0 0 0 0 3.3967 0.2376 6.2336 C 0 0 0 0 0 0 3.5034 1.4066 6.9997 C 0 0 0 0 0 0 2.3833 2.2504 7.0070 C 0 0 0 0 0 0 1.2734 1.9509 6.3180 N 0 0 0 0 0 0 1.2854 0.8165 5.6343 C 0 0 0 0 0 0 2.2844 -0.0543 5.5417 N 0 0 0 0 0 0 -0.2009 0.4664 4.7299 S 0 0 0 0 0 0 0.1938 -1.1514 4.0094 C 0 0 0 0 0 0 -0.9390 -1.6328 3.1632 C 0 0 0 0 0 0 -1.7525 -2.6213 3.5411 N 0 0 0 0 0 0 -2.6434 -2.7791 2.5060 N 0 0 0 0 0 0 -2.2959 -1.8729 1.5898 C 0 0 0 0 0 0 -1.2281 -1.1279 1.9425 N 0 0 0 0 0 0 -0.5719 -0.0662 1.1898 C 0 0 0 0 0 0 -1.3281 1.2464 1.2550 C 0 0 0 0 0 0 -0.8241 2.3904 1.7417 C 0 0 0 0 0 0 -3.1211 -1.6531 0.0445 S 0 0 0 0 0 0 -4.5212 -2.8018 0.2965 C 0 0 0 0 0 0 -5.5200 -2.8602 -0.8600 C 0 0 0 0 0 0 -6.5568 -3.5028 -0.7178 O 0 0 0 0 0 0 -5.1889 -2.1827 -1.9735 N 0 0 0 0 0 0 -5.8908 -2.0376 -3.2006 C 0 0 0 0 0 0 -5.4631 -1.0101 -4.0685 C 0 0 0 0 0 0 -6.0986 -0.8103 -5.3091 C 0 0 0 0 0 0 -7.1685 -1.6368 -5.6995 C 0 0 0 0 0 0 -7.5893 -2.6775 -4.8457 C 0 0 0 0 0 0 -6.9562 -2.8786 -3.6040 C 0 0 0 0 0 0 -7.7669 -1.4274 -6.9157 O 0 0 0 0 0 0 -9.1252 -1.2387 -6.9368 C 0 0 0 0 0 0 -9.7310 -0.2070 -6.1870 C 0 0 0 0 0 0 -11.1278 -0.0282 -6.2284 C 0 0 0 0 0 0 -11.9233 -0.8759 -7.0239 C 0 0 0 0 0 0 -11.3209 -1.9010 -7.7793 C 0 0 0 0 0 0 -9.9241 -2.0795 -7.7368 C 0 0 0 0 0 0 2.3662 3.5393 7.7980 C 0 0 0 0 0 0 4.1564 -1.7650 5.9879 H 0 0 0 0 0 0 5.1849 -0.5001 5.3030 H 0 0 0 0 0 0 5.1287 -0.7492 7.0541 H 0 0 0 0 0 0 4.3983 1.6446 7.5567 H 0 0 0 0 0 0 0.3755 -1.8667 4.8123 H 0 0 0 0 0 0 1.1034 -1.0960 3.4125 H 0 0 0 0 0 0 0.4463 0.0683 1.5530 H 0 0 0 0 0 0 -0.4877 -0.3767 0.1478 H 0 0 0 0 0 0 -2.3413 1.2380 0.8775 H 0 0 0 0 0 0 0.1817 2.4442 2.1330 H 0 0 0 0 0 0 -1.4155 3.2945 1.7610 H 0 0 0 0 0 0 -4.1368 -3.8086 0.4632 H 0 0 0 0 0 0 -5.0620 -2.5138 1.1989 H 0 0 0 0 0 0 -4.3252 -1.6672 -1.8858 H 0 0 0 0 0 0 -4.6460 -0.3612 -3.7899 H 0 0 0 0 0 0 -5.7673 -0.0198 -5.9661 H 0 0 0 0 0 0 -8.4016 -3.3248 -5.1422 H 0 0 0 0 0 0 -7.3033 -3.6907 -2.9832 H 0 0 0 0 0 0 -9.1230 0.4446 -5.5767 H 0 0 0 0 0 0 -11.5877 0.7594 -5.6495 H 0 0 0 0 0 0 -12.9947 -0.7390 -7.0555 H 0 0 0 0 0 0 -11.9292 -2.5505 -8.3917 H 0 0 0 0 0 0 -9.4610 -2.8644 -8.3166 H 0 0 0 0 0 0 2.0270 3.3484 8.8158 H 0 0 0 0 0 0 3.3612 3.9816 7.8399 H 0 0 0 0 0 0 1.6912 4.2644 7.3421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 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 10 1 0 0 0 9 41 1 0 0 0 9 42 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 18 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 17 2 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02374615 > -119.228 > 0.000155759 > 1 $$$$ ZINC02375494 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.6882 5.0729 -1.4375 C 0 0 0 0 0 0 5.3322 4.6968 -1.2523 O 0 0 0 0 0 0 5.0506 3.4008 -0.8706 C 0 0 0 0 0 0 6.0494 2.4248 -0.6333 C 0 0 0 0 0 0 5.6935 1.1127 -0.2773 C 0 0 0 0 0 0 4.3388 0.7613 -0.1491 C 0 0 0 0 0 0 3.3232 1.7176 -0.3628 C 0 0 0 0 0 0 3.6863 3.0443 -0.7276 C 0 0 0 0 0 0 2.7245 3.9834 -1.0086 O 0 0 0 0 0 0 2.5269 4.9374 0.0245 C 0 0 0 0 0 0 1.9283 1.2656 -0.1931 C 0 0 0 0 0 0 0.9712 2.0537 0.1442 N 0 0 0 0 0 0 -0.2700 1.5248 0.2607 N 0 0 0 0 0 0 -1.3532 2.2226 0.6347 C 0 0 0 0 0 0 -1.3474 3.4286 0.8789 O 0 0 0 0 0 0 -2.6312 1.4342 0.6746 C 0 0 0 0 0 0 -2.6550 0.1011 1.1457 C 0 0 0 0 0 0 -3.8663 -0.6169 1.1909 C 0 0 0 0 0 0 -5.0706 -0.0184 0.7655 C 0 0 0 0 0 0 -5.0526 1.3238 0.3191 C 0 0 0 0 0 0 -3.8415 2.0419 0.2788 C 0 0 0 0 0 0 -6.2552 -0.7940 0.8610 N 0 0 0 0 0 0 -7.4244 -0.6573 0.2077 C 0 0 0 0 0 0 -7.6373 0.1959 -0.6525 O 0 0 0 0 0 0 -8.5406 -1.6617 0.5747 C 0 0 0 0 0 0 -7.9646 -3.0016 1.0521 C 0 0 0 0 0 0 -7.8190 -3.2964 2.4288 C 0 0 0 0 0 0 -7.2665 -4.5244 2.8401 C 0 0 0 0 0 0 -6.8549 -5.4693 1.8817 C 0 0 0 0 0 0 -6.9990 -5.1866 0.5106 C 0 0 0 0 0 0 -7.5524 -3.9592 0.0981 C 0 0 0 0 0 0 -9.5932 -1.0735 1.5252 C 0 0 0 0 0 0 -9.2692 -0.1272 2.5298 C 0 0 0 0 0 0 -10.2667 0.3721 3.3894 C 0 0 0 0 0 0 -11.5963 -0.0701 3.2603 C 0 0 0 0 0 0 -11.9278 -1.0141 2.2710 C 0 0 0 0 0 0 -10.9312 -1.5131 1.4104 C 0 0 0 0 0 0 7.1644 4.4782 -2.2182 H 0 0 0 0 0 0 6.7311 6.1169 -1.7476 H 0 0 0 0 0 0 7.2577 4.9812 -0.5117 H 0 0 0 0 0 0 7.0992 2.6554 -0.7276 H 0 0 0 0 0 0 6.4627 0.3739 -0.1041 H 0 0 0 0 0 0 4.0848 -0.2519 0.1277 H 0 0 0 0 0 0 3.3674 5.6268 0.1035 H 0 0 0 0 0 0 1.6335 5.5232 -0.1913 H 0 0 0 0 0 0 2.3800 4.4549 0.9920 H 0 0 0 0 0 0 1.7278 0.2039 -0.3443 H 0 0 0 0 0 0 -0.3730 0.5527 0.0208 H 0 0 0 0 0 0 -1.7500 -0.3756 1.4925 H 0 0 0 0 0 0 -3.8618 -1.6338 1.5562 H 0 0 0 0 0 0 -5.9583 1.8273 0.0136 H 0 0 0 0 0 0 -3.8410 3.0693 -0.0589 H 0 0 0 0 0 0 -6.2133 -1.6124 1.4511 H 0 0 0 0 0 0 -9.0605 -1.8627 -0.3635 H 0 0 0 0 0 0 -8.1347 -2.5883 3.1821 H 0 0 0 0 0 0 -7.1641 -4.7441 3.8934 H 0 0 0 0 0 0 -6.4346 -6.4132 2.1983 H 0 0 0 0 0 0 -6.6872 -5.9132 -0.2261 H 0 0 0 0 0 0 -7.6550 -3.7539 -0.9585 H 0 0 0 0 0 0 -8.2571 0.2295 2.6552 H 0 0 0 0 0 0 -10.0111 1.0976 4.1482 H 0 0 0 0 0 0 -12.3612 0.3148 3.9192 H 0 0 0 0 0 0 -12.9478 -1.3563 2.1715 H 0 0 0 0 0 0 -11.1991 -2.2421 0.6590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 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 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02375494 > 67.6126 > 5.69769e-05 > 1 $$$$ ZINC02381257 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.8238 -0.0067 0.8992 C 0 0 0 0 0 0 4.6104 -0.5571 1.6149 C 0 0 0 0 0 0 4.5805 -0.6903 3.0105 C 0 0 0 0 0 0 3.4048 -1.2207 3.5617 C 0 0 0 0 0 0 2.3669 -1.5793 2.7925 N 0 0 0 0 0 0 2.5157 -1.4139 1.4868 C 0 0 0 0 0 0 3.5673 -0.9144 0.8500 N 0 0 0 0 0 0 1.1347 -1.9010 0.4969 S 0 0 0 0 0 0 1.1677 -0.5803 -0.7438 C 0 0 0 0 0 0 -0.2037 -0.3373 -1.2838 C 0 0 0 0 0 0 -0.5635 -0.6777 -2.5236 N 0 0 0 0 0 0 -1.8669 -0.2647 -2.6520 N 0 0 0 0 0 0 -2.1878 0.2922 -1.4819 C 0 0 0 0 0 0 -1.1830 0.2781 -0.5825 N 0 0 0 0 0 0 -1.1687 0.8123 0.7743 C 0 0 0 0 0 0 -1.9124 -0.0678 1.7590 C 0 0 0 0 0 0 -1.3496 -0.6746 2.8151 C 0 0 0 0 0 0 -3.7635 1.0032 -1.1236 S 0 0 0 0 0 0 -4.3605 1.3570 -2.8131 C 0 0 0 0 0 0 -5.1971 0.2355 -3.4325 C 0 0 0 0 0 0 -6.3199 0.4916 -3.8638 O 0 0 0 0 0 0 -4.6378 -0.9828 -3.4698 N 0 0 0 0 0 0 -5.2008 -2.2060 -3.9172 C 0 0 0 0 0 0 -6.0782 -2.2657 -5.0254 C 0 0 0 0 0 0 -6.5688 -3.5046 -5.4773 C 0 0 0 0 0 0 -6.1783 -4.6914 -4.8317 C 0 0 0 0 0 0 -5.3014 -4.6351 -3.7321 C 0 0 0 0 0 0 -4.8074 -3.3999 -3.2620 C 0 0 0 0 0 0 -3.9180 -3.3789 -2.0890 C 0 0 0 0 0 0 -2.5768 -3.8043 -2.1903 C 0 0 0 0 0 0 -1.7276 -3.7699 -1.0673 C 0 0 0 0 0 0 -2.2158 -3.3146 0.1716 C 0 0 0 0 0 0 -3.5527 -2.8913 0.2846 C 0 0 0 0 0 0 -4.3965 -2.9222 -0.8419 C 0 0 0 0 0 0 3.2482 -1.4220 5.0524 C 0 0 0 0 0 0 6.5516 -0.8007 0.7332 H 0 0 0 0 0 0 5.5489 0.4139 -0.0686 H 0 0 0 0 0 0 6.2959 0.7790 1.4887 H 0 0 0 0 0 0 5.4210 -0.4068 3.6279 H 0 0 0 0 0 0 1.8460 -0.8617 -1.5494 H 0 0 0 0 0 0 1.5483 0.3454 -0.3135 H 0 0 0 0 0 0 -0.1410 0.9561 1.1054 H 0 0 0 0 0 0 -1.6304 1.8002 0.7647 H 0 0 0 0 0 0 -2.9698 -0.2012 1.5771 H 0 0 0 0 0 0 -1.9373 -1.2902 3.4802 H 0 0 0 0 0 0 -0.2953 -0.5736 3.0322 H 0 0 0 0 0 0 -4.9878 2.2467 -2.7555 H 0 0 0 0 0 0 -3.5347 1.6155 -3.4760 H 0 0 0 0 0 0 -3.7247 -1.0598 -3.0363 H 0 0 0 0 0 0 -6.3745 -1.3658 -5.5446 H 0 0 0 0 0 0 -7.2399 -3.5416 -6.3229 H 0 0 0 0 0 0 -6.5520 -5.6442 -5.1776 H 0 0 0 0 0 0 -5.0095 -5.5487 -3.2349 H 0 0 0 0 0 0 -2.1917 -4.1442 -3.1409 H 0 0 0 0 0 0 -0.6976 -4.0828 -1.1589 H 0 0 0 0 0 0 -1.5614 -3.2832 1.0313 H 0 0 0 0 0 0 -3.9306 -2.5405 1.2336 H 0 0 0 0 0 0 -5.4214 -2.5909 -0.7527 H 0 0 0 0 0 0 3.6278 -2.4025 5.3388 H 0 0 0 0 0 0 3.7978 -0.6611 5.6061 H 0 0 0 0 0 0 2.1989 -1.3622 5.3434 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 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 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 13 14 1 0 0 0 13 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 17 2 0 0 0 16 44 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 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02381257 > -123.361 > 8.57673e-05 > 1 $$$$ ZINC02382422 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.9789 6.0384 -1.8285 C 0 0 0 0 0 0 -0.9839 4.6207 -1.9126 O 0 0 0 0 0 0 -0.3598 3.9077 -0.9128 C 0 0 0 0 0 0 0.2861 4.4951 0.2026 C 0 0 0 0 0 0 0.8984 3.6832 1.1759 C 0 0 0 0 0 0 0.8720 2.2819 1.0471 C 0 0 0 0 0 0 0.2318 1.6781 -0.0582 C 0 0 0 0 0 0 -0.3777 2.5035 -1.0278 C 0 0 0 0 0 0 0.1887 0.2092 -0.2191 C 0 0 0 0 0 0 0.6914 -0.6195 0.6005 N 0 0 0 0 0 0 0.6344 -1.9957 0.3536 N 0 0 0 0 0 0 0.8034 -2.8706 1.4336 C 0 0 0 0 0 0 0.7196 -4.1913 1.0551 C 0 0 0 0 0 0 0.5163 -4.1214 -0.3555 C 0 0 0 0 0 0 0.4641 -2.7741 -0.7976 C 0 0 0 0 0 0 0.2861 -2.3801 -2.0930 N 0 0 0 0 0 0 0.1493 -3.4084 -2.9645 C 0 0 0 0 0 0 -0.0381 -3.1250 -4.3337 C 0 0 0 0 0 0 -0.1882 -4.1557 -5.2794 C 0 0 0 0 0 0 -0.1523 -5.4961 -4.8604 C 0 0 0 0 0 0 0.0339 -5.7965 -3.4988 C 0 0 0 0 0 0 0.1866 -4.7761 -2.5374 C 0 0 0 0 0 0 0.3639 -5.1209 -1.2369 N 0 0 0 0 0 0 0.8199 -5.4359 1.8561 C 0 0 0 0 0 0 1.3426 -6.4640 1.4288 O 0 0 0 0 0 0 0.2695 -5.3823 3.0765 N 0 0 0 0 0 0 0.2068 -6.4882 4.0241 C 0 0 0 0 0 0 -1.0357 -7.3602 3.7834 C 0 0 0 0 0 0 -1.1232 -8.5409 4.7603 C 0 0 0 0 0 0 -2.3646 -9.3802 4.5282 C 0 0 0 0 0 0 -3.5170 -9.1798 5.3170 C 0 0 0 0 0 0 -4.6695 -9.9588 5.0953 C 0 0 0 0 0 0 -4.6745 -10.9389 4.0839 C 0 0 0 0 0 0 -3.5265 -11.1392 3.2932 C 0 0 0 0 0 0 -2.3736 -10.3610 3.5145 C 0 0 0 0 0 0 1.0192 -2.3928 2.7300 N 0 0 0 0 0 0 0.0371 6.4352 -1.8437 H 0 0 0 0 0 0 -1.5063 6.4515 -2.6883 H 0 0 0 0 0 0 -1.4905 6.3863 -0.9301 H 0 0 0 0 0 0 0.3267 5.5655 0.3347 H 0 0 0 0 0 0 1.3906 4.1368 2.0240 H 0 0 0 0 0 0 1.3477 1.6710 1.8015 H 0 0 0 0 0 0 -0.8711 2.0604 -1.8812 H 0 0 0 0 0 0 -0.3335 -0.1372 -1.1137 H 0 0 0 0 0 0 -0.0660 -2.0964 -4.6611 H 0 0 0 0 0 0 -0.3300 -3.9161 -6.3234 H 0 0 0 0 0 0 -0.2659 -6.2949 -5.5792 H 0 0 0 0 0 0 0.0629 -6.8280 -3.1794 H 0 0 0 0 0 0 -0.1322 -4.4921 3.3375 H 0 0 0 0 0 0 1.1138 -7.0927 3.9545 H 0 0 0 0 0 0 0.1859 -6.0762 5.0332 H 0 0 0 0 0 0 -1.9358 -6.7504 3.8707 H 0 0 0 0 0 0 -1.0206 -7.7423 2.7610 H 0 0 0 0 0 0 -0.2433 -9.1775 4.6569 H 0 0 0 0 0 0 -1.1203 -8.1793 5.7892 H 0 0 0 0 0 0 -3.5230 -8.4281 6.0929 H 0 0 0 0 0 0 -5.5507 -9.8035 5.7006 H 0 0 0 0 0 0 -5.5588 -11.5355 3.9133 H 0 0 0 0 0 0 -3.5298 -11.8885 2.5150 H 0 0 0 0 0 0 -1.4974 -10.5164 2.9010 H 0 0 0 0 0 0 1.1512 -1.3906 2.7952 H 0 0 0 0 0 0 1.5035 -2.9191 3.4431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 15 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 24 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 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 2 0 0 0 24 26 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02382422 > 65.0953 > 7.82238e-05 > 1 $$$$ ZINC02382494 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 0.3079 7.4448 1.3323 C 0 0 0 0 0 0 -0.9802 7.6504 0.7842 C 0 0 0 0 0 0 -1.3106 7.1298 -0.4855 C 0 0 0 0 0 0 -0.3321 6.4013 -1.1878 C 0 0 0 0 0 0 0.9439 6.2029 -0.6478 C 0 0 0 0 0 0 1.2843 6.7171 0.6162 C 0 0 0 0 0 0 1.7324 5.4394 -1.6047 C 0 0 0 0 0 0 3.0625 4.9873 -1.5441 C 0 0 0 0 0 0 3.5785 4.2650 -2.6430 C 0 0 0 0 0 0 2.7721 4.0076 -3.7772 C 0 0 0 0 0 0 1.4375 4.4664 -3.8277 C 0 0 0 0 0 0 0.9344 5.1796 -2.7241 C 0 0 0 0 0 0 -0.4646 5.7598 -2.5663 C 0 0 1 0 0 0 -1.5595 4.6838 -2.6545 C 0 0 0 0 0 0 -2.8324 5.2825 -2.5038 O 0 0 0 0 0 0 -3.9240 4.6649 -2.9683 C 0 0 0 0 0 0 -3.9503 3.5222 -3.4292 O 0 0 0 0 0 0 -5.1820 5.5189 -2.8465 C 0 0 0 0 0 0 -5.1037 6.8354 -3.6483 C 0 0 1 0 0 0 -4.6846 6.6718 -4.6430 H 0 0 0 0 0 0 -6.5126 7.4069 -3.8054 C 0 0 0 0 0 0 -6.8695 8.2690 -2.9644 O 0 0 0 0 0 0 -4.3793 7.8648 -2.9178 N 0 0 0 0 0 0 -3.2856 8.5455 -3.3840 C 0 0 0 0 0 0 -2.5077 8.1775 -4.2647 O 0 0 0 0 0 0 -3.2042 9.6993 -2.7162 O 0 0 0 0 0 0 -2.3466 10.7313 -3.1761 C 0 0 0 0 0 0 -3.1541 12.0081 -3.4752 C 0 0 2 0 0 0 -4.1070 11.8858 -4.6601 C 0 0 0 0 0 0 -5.2215 11.0332 -4.7796 C 0 0 0 0 0 0 -5.9675 11.0619 -5.9760 C 0 0 0 0 0 0 -5.6137 11.9458 -7.0224 C 0 0 0 0 0 0 -4.5109 12.8179 -6.8821 C 0 0 0 0 0 0 -3.7691 12.7742 -5.6876 C 0 0 0 0 0 0 -2.6185 13.5554 -5.2559 C 0 0 0 0 0 0 -2.2594 13.1371 -3.9699 C 0 0 0 0 0 0 -1.1845 13.7329 -3.2841 C 0 0 0 0 0 0 -0.4676 14.7650 -3.9287 C 0 0 0 0 0 0 -0.8278 15.1857 -5.2311 C 0 0 0 0 0 0 -1.9118 14.5822 -5.9064 C 0 0 0 0 0 0 0.5459 7.8489 2.3050 H 0 0 0 0 0 0 -1.7214 8.2085 1.3379 H 0 0 0 0 0 0 -2.2949 7.2838 -0.9055 H 0 0 0 0 0 0 2.2700 6.5608 1.0272 H 0 0 0 0 0 0 3.6738 5.1908 -0.6778 H 0 0 0 0 0 0 4.5978 3.9089 -2.6183 H 0 0 0 0 0 0 3.1793 3.4571 -4.6128 H 0 0 0 0 0 0 0.8174 4.2762 -4.6922 H 0 0 0 0 0 0 -0.6212 6.5336 -3.3182 H 0 0 0 0 0 0 -1.4965 4.1894 -3.6251 H 0 0 0 0 0 0 -1.4180 3.9207 -1.8888 H 0 0 0 0 0 0 -6.0172 4.9259 -3.2216 H 0 0 0 0 0 0 -5.3942 5.7224 -1.7977 H 0 0 0 0 0 0 -5.0424 8.4195 -2.3816 H 0 0 0 0 0 0 -1.6156 10.9296 -2.3928 H 0 0 0 0 0 0 -1.7810 10.4421 -4.0632 H 0 0 0 0 0 0 -3.7082 12.3351 -2.5950 H 0 0 0 0 0 0 -5.5104 10.3568 -3.9859 H 0 0 0 0 0 0 -6.8112 10.3922 -6.0813 H 0 0 0 0 0 0 -6.1963 11.9517 -7.9313 H 0 0 0 0 0 0 -4.2442 13.5012 -7.6736 H 0 0 0 0 0 0 -0.9126 13.4073 -2.2907 H 0 0 0 0 0 0 0.3630 15.2359 -3.4234 H 0 0 0 0 0 0 -0.2713 15.9757 -5.7132 H 0 0 0 0 0 0 -2.1955 14.9005 -6.8983 H 0 0 0 0 0 0 -7.2015 6.9829 -4.7530 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 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 44 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 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 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 21 66 1 0 0 0 23 24 1 0 0 0 23 54 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 55 1 0 0 0 27 56 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02382494 > 19_S_23_21_18_20 > 28_ANS_27_29_36_57 > -16.9173 > 9.33962e-05 > 1 > 13_ANR_4_12_14_49 > 19_S_23_21_18_20 > 28_ANS_27_29_36_57 $$$$ ZINC02382514 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -1.3597 1.8836 2.1351 C 0 0 0 0 0 0 -1.9759 3.0751 1.6860 C 0 0 0 0 0 0 -1.2630 3.9943 0.8898 C 0 0 0 0 0 0 0.0798 3.7131 0.5725 C 0 0 0 0 0 0 0.6836 2.5253 1.0019 C 0 0 0 0 0 0 -0.0208 1.5953 1.7883 C 0 0 0 0 0 0 2.0426 2.4890 0.4808 C 0 0 0 0 0 0 3.0486 1.5155 0.6121 C 0 0 0 0 0 0 4.2891 1.7391 -0.0254 C 0 0 0 0 0 0 4.5080 2.9161 -0.7801 C 0 0 0 0 0 0 3.4907 3.8877 -0.9053 C 0 0 0 0 0 0 2.2612 3.6550 -0.2609 C 0 0 0 0 0 0 1.0397 4.5652 -0.2524 C 0 0 2 0 0 0 1.3590 5.9437 0.3579 C 0 0 0 0 0 0 0.2299 6.8017 0.2888 O 0 0 0 0 0 0 -0.3601 7.2320 1.4109 C 0 0 0 0 0 0 0.1106 7.1202 2.5422 O 0 0 0 0 0 0 -1.5733 7.7708 1.0626 N 0 0 0 0 0 0 -2.6981 7.9636 1.9568 C 0 0 0 0 0 0 -3.8068 7.1269 1.3256 C 0 0 0 0 0 0 -4.0478 6.0024 1.8046 O 0 0 0 0 0 0 -3.1915 9.3270 1.9125 N 0 0 0 0 0 0 -3.3476 10.1796 2.9755 C 0 0 0 0 0 0 -2.8735 10.0625 4.1056 O 0 0 0 0 0 0 -4.1267 11.1889 2.5854 O 0 0 0 0 0 0 -4.4689 12.1954 3.5209 C 0 0 0 0 0 0 -5.5188 13.1436 2.9221 C 0 0 2 0 0 0 -4.9966 13.9985 1.7717 C 0 0 0 0 0 0 -4.4816 13.5520 0.5401 C 0 0 0 0 0 0 -4.0488 14.5158 -0.3964 C 0 0 0 0 0 0 -4.1382 15.8967 -0.1009 C 0 0 0 0 0 0 -4.6644 16.3332 1.1352 C 0 0 0 0 0 0 -5.0913 15.3646 2.0611 C 0 0 0 0 0 0 -5.6769 15.5125 3.3861 C 0 0 0 0 0 0 -5.9369 14.2362 3.8968 C 0 0 0 0 0 0 -6.5186 14.0644 5.1665 C 0 0 0 0 0 0 -6.8311 15.2160 5.9219 C 0 0 0 0 0 0 -6.5653 16.5074 5.4074 C 0 0 0 0 0 0 -5.9847 16.6658 4.1294 C 0 0 0 0 0 0 -1.9222 1.1938 2.7459 H 0 0 0 0 0 0 -2.9998 3.3058 1.9525 H 0 0 0 0 0 0 -1.7565 4.8963 0.5544 H 0 0 0 0 0 0 0.4506 0.6835 2.1210 H 0 0 0 0 0 0 2.8722 0.6182 1.1862 H 0 0 0 0 0 0 5.0753 1.0040 0.0632 H 0 0 0 0 0 0 5.4610 3.0736 -1.2637 H 0 0 0 0 0 0 3.6533 4.7879 -1.4797 H 0 0 0 0 0 0 0.6544 4.6682 -1.2670 H 0 0 0 0 0 0 1.7363 5.8212 1.3742 H 0 0 0 0 0 0 2.1581 6.4175 -0.2113 H 0 0 0 0 0 0 -1.8514 7.6458 0.1007 H 0 0 0 0 0 0 -2.4944 7.6234 2.9748 H 0 0 0 0 0 0 -3.8155 9.4646 1.1262 H 0 0 0 0 0 0 -4.8720 11.7257 4.4193 H 0 0 0 0 0 0 -3.5756 12.7481 3.8150 H 0 0 0 0 0 0 -6.4001 12.5897 2.5971 H 0 0 0 0 0 0 -4.4141 12.4961 0.3165 H 0 0 0 0 0 0 -3.6459 14.1914 -1.3450 H 0 0 0 0 0 0 -3.8027 16.6218 -0.8274 H 0 0 0 0 0 0 -4.7389 17.3854 1.3643 H 0 0 0 0 0 0 -6.7194 13.0762 5.5552 H 0 0 0 0 0 0 -7.2759 15.1085 6.9005 H 0 0 0 0 0 0 -6.8091 17.3794 5.9962 H 0 0 0 0 0 0 -5.7817 17.6482 3.7304 H 0 0 0 0 0 0 -4.3269 7.6193 0.2958 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 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 51 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 53 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 26 54 1 0 0 0 26 55 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02382514 > 27_ANS_26_28_35_56 > -41.2546 > 0.000129135 > 1 > 13_ANS_4_12_14_48 > 27_ANS_26_28_35_56 $$$$ ZINC02382533 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -0.6815 1.4590 2.9784 C 0 0 0 0 0 0 -1.5136 2.3944 3.6380 C 0 0 0 0 0 0 -2.0834 3.4720 2.9291 C 0 0 0 0 0 0 -1.8014 3.5959 1.5560 C 0 0 0 0 0 0 -0.9985 2.6576 0.8973 C 0 0 0 0 0 0 -0.4199 1.5819 1.5952 C 0 0 0 0 0 0 -0.9721 2.9959 -0.5186 C 0 0 0 0 0 0 -0.3473 2.3555 -1.6032 C 0 0 0 0 0 0 -0.5334 2.8898 -2.8976 C 0 0 0 0 0 0 -1.3346 4.0402 -3.0929 C 0 0 0 0 0 0 -1.9561 4.6765 -1.9960 C 0 0 0 0 0 0 -1.7563 4.1385 -0.7117 C 0 0 0 0 0 0 -2.3215 4.6635 0.6010 C 0 0 2 0 0 0 -1.7857 6.0751 0.9171 C 0 0 0 0 0 0 -2.1750 6.5214 2.2063 O 0 0 0 0 0 0 -3.3983 7.0150 2.3928 C 0 0 0 0 0 0 -4.1925 7.2750 1.4883 O 0 0 0 0 0 0 -3.6010 7.1442 3.7472 N 0 0 0 0 0 0 -4.8953 7.4380 4.3585 C 0 0 0 0 0 0 -5.5990 6.1681 4.8996 C 0 0 2 0 0 0 -6.5377 6.4540 5.3755 H 0 0 0 0 0 0 -4.7997 5.3518 5.9273 C 0 0 0 0 0 0 -4.2731 4.2847 5.5241 O 0 0 0 0 0 0 -5.8958 5.2610 3.8095 N 0 0 0 0 0 0 -6.8328 5.3972 2.8217 C 0 0 0 0 0 0 -7.6140 6.3374 2.6707 O 0 0 0 0 0 0 -6.7519 4.3395 2.0166 O 0 0 0 0 0 0 -7.4666 4.3491 0.7937 C 0 0 0 0 0 0 -7.6118 2.9272 0.2316 C 0 0 2 0 0 0 -6.2887 2.2585 -0.1233 C 0 0 0 0 0 0 -5.2381 1.9277 0.7527 C 0 0 0 0 0 0 -4.0960 1.2945 0.2196 C 0 0 0 0 0 0 -4.0068 1.0126 -1.1635 C 0 0 0 0 0 0 -5.0712 1.3405 -2.0317 C 0 0 0 0 0 0 -6.2121 1.9576 -1.4880 C 0 0 0 0 0 0 -7.4571 2.3733 -2.1181 C 0 0 0 0 0 0 -8.2859 2.9231 -1.1339 C 0 0 0 0 0 0 -9.5718 3.4006 -1.4483 C 0 0 0 0 0 0 -10.0088 3.3163 -2.7887 C 0 0 0 0 0 0 -9.1699 2.7628 -3.7851 C 0 0 0 0 0 0 -7.8825 2.2839 -3.4552 C 0 0 0 0 0 0 -0.2575 0.6387 3.5379 H 0 0 0 0 0 0 -1.7313 2.2934 4.6930 H 0 0 0 0 0 0 -2.7283 4.1742 3.4419 H 0 0 0 0 0 0 0.1941 0.8574 1.0828 H 0 0 0 0 0 0 0.2515 1.4708 -1.4478 H 0 0 0 0 0 0 -0.0660 2.4118 -3.7456 H 0 0 0 0 0 0 -1.4752 4.4346 -4.0886 H 0 0 0 0 0 0 -2.5738 5.5518 -2.1375 H 0 0 0 0 0 0 -3.4121 4.6383 0.5748 H 0 0 0 0 0 0 -0.6963 6.0619 0.8885 H 0 0 0 0 0 0 -2.1060 6.7865 0.1546 H 0 0 0 0 0 0 -2.8793 6.7622 4.3412 H 0 0 0 0 0 0 -4.7202 8.1179 5.1927 H 0 0 0 0 0 0 -5.5443 7.9721 3.6631 H 0 0 0 0 0 0 -5.3507 4.4072 3.8770 H 0 0 0 0 0 0 -8.4599 4.7767 0.9385 H 0 0 0 0 0 0 -6.9402 4.9879 0.0834 H 0 0 0 0 0 0 -8.1685 2.2917 0.9207 H 0 0 0 0 0 0 -5.2951 2.1547 1.8086 H 0 0 0 0 0 0 -3.2783 1.0392 0.8784 H 0 0 0 0 0 0 -3.1151 0.5460 -1.5550 H 0 0 0 0 0 0 -5.0114 1.1197 -3.0863 H 0 0 0 0 0 0 -10.2073 3.8253 -0.6846 H 0 0 0 0 0 0 -10.9909 3.6795 -3.0544 H 0 0 0 0 0 0 -9.5164 2.7052 -4.8064 H 0 0 0 0 0 0 -7.2384 1.8577 -4.2096 H 0 0 0 0 0 0 -4.7141 5.8125 7.0834 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 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 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 22 68 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 37 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC02382533 > 20_R_24_22_19_21 > 29_ANS_28_30_37_59 > -31.4529 > 0.000106254 > 1 > 13_ANS_4_12_14_50 > 20_R_24_22_19_21 > 29_ANS_28_30_37_59 $$$$ ZINC02382576 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -4.5529 14.8785 3.3753 C 0 0 0 0 0 0 -5.2390 14.1257 2.5017 C 0 0 0 0 0 0 -4.6146 13.3746 1.3455 C 0 0 0 0 0 0 -4.8480 11.9862 1.4759 O 0 0 0 0 0 0 -4.3633 11.1432 0.5446 C 0 0 0 0 0 0 -3.7449 11.5403 -0.4458 O 0 0 0 0 0 0 -4.5546 9.7256 0.6526 N 0 0 0 0 0 0 -5.2478 9.2114 1.7468 C 0 0 0 0 0 0 -5.3023 7.8462 1.6836 C 0 0 0 0 0 0 -4.6232 7.4759 0.4788 C 0 0 0 0 0 0 -4.1482 8.6642 -0.1536 C 0 0 0 0 0 0 -3.4127 8.6018 -1.3577 C 0 0 0 0 0 0 -3.1315 7.3566 -1.9493 C 0 0 0 0 0 0 -3.5931 6.1756 -1.3408 C 0 0 0 0 0 0 -4.3303 6.2395 -0.1416 C 0 0 0 0 0 0 -5.9048 6.9374 2.7170 C 0 0 0 0 0 0 -5.0572 6.8256 4.0036 C 0 0 1 0 0 0 -4.9078 7.8169 4.4333 H 0 0 0 0 0 0 -5.7201 5.9647 5.0820 C 0 0 0 0 0 0 -5.2945 4.7904 5.2067 O 0 0 0 0 0 0 -3.7611 6.2237 3.7414 N 0 0 0 0 0 0 -2.5960 6.8346 3.3576 C 0 0 0 0 0 0 -2.4315 8.0290 3.1032 O 0 0 0 0 0 0 -1.6495 5.8999 3.2289 O 0 0 0 0 0 0 -0.4505 6.2225 2.5395 C 0 0 0 0 0 0 -0.6571 6.1706 1.0115 C 0 0 2 0 0 0 -0.8787 4.7590 0.4770 C 0 0 0 0 0 0 -1.9164 3.8703 0.8157 C 0 0 0 0 0 0 -1.9450 2.6024 0.1961 C 0 0 0 0 0 0 -0.9513 2.2390 -0.7434 C 0 0 0 0 0 0 0.0845 3.1398 -1.0770 C 0 0 0 0 0 0 0.1030 4.4003 -0.4536 C 0 0 0 0 0 0 1.0233 5.5189 -0.6017 C 0 0 0 0 0 0 0.5954 6.5536 0.2368 C 0 0 0 0 0 0 1.2820 7.7801 0.2906 C 0 0 0 0 0 0 2.4292 7.9414 -0.5170 C 0 0 0 0 0 0 2.8683 6.8925 -1.3598 C 0 0 0 0 0 0 2.1642 5.6687 -1.4100 C 0 0 0 0 0 0 -3.4812 14.9925 3.2982 H 0 0 0 0 0 0 -5.0554 15.3886 4.1842 H 0 0 0 0 0 0 -6.3098 14.0271 2.6083 H 0 0 0 0 0 0 -3.5413 13.5688 1.3149 H 0 0 0 0 0 0 -5.0438 13.7380 0.4107 H 0 0 0 0 0 0 -5.6315 9.8527 2.5280 H 0 0 0 0 0 0 -3.0558 9.5123 -1.8143 H 0 0 0 0 0 0 -2.5553 7.3058 -2.8620 H 0 0 0 0 0 0 -3.3651 5.2138 -1.7792 H 0 0 0 0 0 0 -4.6661 5.3313 0.3364 H 0 0 0 0 0 0 -6.0629 5.9399 2.3059 H 0 0 0 0 0 0 -6.8981 7.2974 2.9886 H 0 0 0 0 0 0 -3.7277 5.2643 4.0732 H 0 0 0 0 0 0 0.3249 5.5152 2.8332 H 0 0 0 0 0 0 -0.0999 7.2097 2.8440 H 0 0 0 0 0 0 -1.4757 6.8188 0.6962 H 0 0 0 0 0 0 -2.6767 4.1523 1.5313 H 0 0 0 0 0 0 -2.7344 1.9079 0.4455 H 0 0 0 0 0 0 -0.9870 1.2653 -1.2090 H 0 0 0 0 0 0 0.8434 2.8691 -1.7951 H 0 0 0 0 0 0 0.9347 8.5791 0.9304 H 0 0 0 0 0 0 2.9719 8.8751 -0.4929 H 0 0 0 0 0 0 3.7459 7.0303 -1.9739 H 0 0 0 0 0 0 2.4896 4.8673 -2.0559 H 0 0 0 0 0 0 -6.6372 6.4876 5.7470 O 0 5 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 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 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 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 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 19 63 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 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 34 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02382576 > 17_S_21_19_16_18 > 26_ANS_25_27_34_54 > -32.3557 > 9.89194e-05 > 1 > 17_S_21_19_16_18 > 26_ANS_25_27_34_54 $$$$ ZINC02382661 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.0583 1.4923 1.9485 C 0 0 0 0 0 0 -0.3254 1.7841 1.9955 C 0 0 0 0 0 0 -0.8376 2.9375 1.3631 C 0 0 0 0 0 0 0.0610 3.7890 0.6925 C 0 0 0 0 0 0 1.4296 3.4993 0.6445 C 0 0 0 0 0 0 1.9500 2.3512 1.2684 C 0 0 0 0 0 0 2.0937 4.5489 -0.1157 C 0 0 0 0 0 0 3.4485 4.7224 -0.4497 C 0 0 0 0 0 0 3.8137 5.8530 -1.2138 C 0 0 0 0 0 0 2.8347 6.7855 -1.6321 C 0 0 0 0 0 0 1.4765 6.6014 -1.2915 C 0 0 0 0 0 0 1.1269 5.4728 -0.5272 C 0 0 0 0 0 0 -0.2648 5.0808 -0.0500 C 0 0 2 0 0 0 -0.9150 6.1574 0.8312 C 0 0 0 0 0 0 -2.2238 5.7566 1.1906 O 0 0 0 0 0 0 -2.9585 6.5594 1.9576 C 0 0 0 0 0 0 -2.5810 7.6472 2.3930 O 0 0 0 0 0 0 -4.1725 5.9590 2.1611 N 0 0 0 0 0 0 -5.2334 6.3813 3.0563 C 0 0 1 0 0 0 -4.8228 7.0209 3.8387 H 0 0 0 0 0 0 -6.3450 7.1268 2.2925 C 0 0 0 0 0 0 -5.9296 8.4084 1.5835 C 0 0 0 0 0 0 -5.5242 9.5324 2.3293 C 0 0 0 0 0 0 -5.1487 10.7210 1.6729 C 0 0 0 0 0 0 -5.1645 10.8030 0.2621 C 0 0 0 0 0 0 -5.5790 9.6727 -0.4782 C 0 0 0 0 0 0 -5.9515 8.4820 0.1762 C 0 0 0 0 0 0 -4.8228 12.1108 -0.4360 C 0 0 0 0 0 0 -4.3673 11.8265 -1.7273 O 0 0 0 0 0 0 -4.0186 12.9911 -2.4591 C 0 0 0 0 0 0 -2.9410 13.7461 -1.6775 C 0 0 0 0 0 0 -3.4503 14.0083 -0.2584 C 0 0 0 0 0 0 -3.8412 12.7688 0.3101 O 0 0 0 0 0 0 -5.7521 5.1047 3.7244 C 0 0 0 0 0 0 -5.5099 4.0199 3.1394 O 0 0 0 0 0 0 1.4337 0.6072 2.4402 H 0 0 0 0 0 0 -1.0010 1.1259 2.5234 H 0 0 0 0 0 0 -1.8952 3.1619 1.4062 H 0 0 0 0 0 0 3.0065 2.1338 1.2308 H 0 0 0 0 0 0 4.1901 4.0071 -0.1275 H 0 0 0 0 0 0 4.8490 6.0067 -1.4801 H 0 0 0 0 0 0 3.1273 7.6465 -2.2153 H 0 0 0 0 0 0 0.7252 7.3110 -1.6072 H 0 0 0 0 0 0 -0.8923 4.8580 -0.9133 H 0 0 0 0 0 0 -0.3139 6.3344 1.7244 H 0 0 0 0 0 0 -0.9747 7.0997 0.2848 H 0 0 0 0 0 0 -4.2643 4.9754 1.9285 H 0 0 0 0 0 0 -6.8020 6.4447 1.5745 H 0 0 0 0 0 0 -7.1391 7.3774 2.9973 H 0 0 0 0 0 0 -5.4918 9.4754 3.4078 H 0 0 0 0 0 0 -4.8392 11.5716 2.2612 H 0 0 0 0 0 0 -5.6091 9.7123 -1.5565 H 0 0 0 0 0 0 -6.2531 7.6215 -0.4026 H 0 0 0 0 0 0 -5.7167 12.7356 -0.4936 H 0 0 0 0 0 0 -4.8999 13.6149 -2.6157 H 0 0 0 0 0 0 -3.6482 12.7008 -3.4423 H 0 0 0 0 0 0 -2.6832 14.6807 -2.1757 H 0 0 0 0 0 0 -2.0324 13.1441 -1.6334 H 0 0 0 0 0 0 -4.2926 14.7017 -0.2647 H 0 0 0 0 0 0 -2.6675 14.4545 0.3552 H 0 0 0 0 0 0 -6.3939 5.2338 4.7864 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 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 39 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 43 1 0 0 0 12 13 1 0 0 0 13 14 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 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 34 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 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC02382661 > 19_S_18_34_21_20 > -25.74 > 5.49426e-05 > 1 > 13_ANS_4_12_14_44 > 19_S_18_34_21_20 $$$$ ZINC02383534 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 3.7455 4.9077 -3.0884 C 0 0 0 0 0 0 4.6240 5.3811 -1.9250 C 0 0 0 0 0 0 3.8499 5.5390 -0.7073 N 0 0 0 0 0 0 3.6220 4.5550 0.2599 C 0 0 0 0 0 0 4.0556 3.2133 0.3112 C 0 0 0 0 0 0 3.7022 2.3969 1.4014 C 0 0 0 0 0 0 2.9138 2.9194 2.4427 C 0 0 0 0 0 0 2.4776 4.2572 2.3923 C 0 0 0 0 0 0 2.8200 5.0953 1.3063 C 0 0 0 0 0 0 2.5435 6.4591 0.9537 C 0 0 0 0 0 0 3.1880 6.6990 -0.2924 C 0 0 0 0 0 0 3.0959 7.9621 -0.9100 C 0 0 0 0 0 0 2.3677 8.9975 -0.2973 C 0 0 0 0 0 0 1.7177 8.7837 0.9351 C 0 0 0 0 0 0 1.8178 7.5140 1.5531 C 0 0 0 0 0 0 1.0147 9.8869 1.4925 N 0 0 0 0 0 0 0.1388 9.9379 2.5118 C 0 0 0 0 0 0 -0.2250 8.9680 3.1711 O 0 0 0 0 0 0 -0.4360 11.3145 2.8481 C 0 0 0 0 0 0 0.0328 12.6465 1.6876 S 0 0 0 0 0 0 -0.8294 13.9900 2.4417 C 0 0 0 0 0 0 -1.5465 13.9143 3.5649 N 0 0 0 0 0 0 -2.0182 15.1959 3.8087 N 0 0 0 0 0 0 -1.5683 15.9714 2.8132 C 0 0 0 0 0 0 -0.8254 15.2420 1.9561 N 0 0 0 0 0 0 -0.1387 15.6986 0.8098 C 0 0 0 0 0 0 0.9488 16.5857 0.9456 C 0 0 0 0 0 0 1.6251 17.0561 -0.1966 C 0 0 0 0 0 0 1.2211 16.6426 -1.4906 C 0 0 0 0 0 0 0.1338 15.7547 -1.6132 C 0 0 0 0 0 0 -0.5463 15.2838 -0.4745 C 0 0 0 0 0 0 1.8232 17.0504 -2.6601 O 0 0 0 0 0 0 2.8995 17.9736 -2.5797 C 0 0 0 0 0 0 3.3745 18.2831 -4.0003 C 0 0 0 0 0 0 -1.8629 17.4023 2.7438 C 0 0 0 0 0 0 -1.8632 18.1829 3.9164 C 0 0 0 0 0 0 -2.1417 19.5589 3.8216 C 0 0 0 0 0 0 -2.4187 20.1029 2.5562 C 0 0 0 0 0 0 -2.4286 19.3670 1.4287 N 0 0 0 0 0 0 -2.1637 18.0479 1.5270 C 0 0 0 0 0 0 2.9476 5.6223 -3.2927 H 0 0 0 0 0 0 4.3325 4.7906 -3.9992 H 0 0 0 0 0 0 3.2818 3.9470 -2.8624 H 0 0 0 0 0 0 5.1005 6.3312 -2.1670 H 0 0 0 0 0 0 5.4309 4.6715 -1.7416 H 0 0 0 0 0 0 4.6586 2.8051 -0.4855 H 0 0 0 0 0 0 4.0351 1.3699 1.4385 H 0 0 0 0 0 0 2.6402 2.2950 3.2807 H 0 0 0 0 0 0 1.8693 4.6533 3.1921 H 0 0 0 0 0 0 3.5824 8.1410 -1.8566 H 0 0 0 0 0 0 2.3107 9.9579 -0.7883 H 0 0 0 0 0 0 1.3475 7.3118 2.5024 H 0 0 0 0 0 0 1.1536 10.7789 1.0404 H 0 0 0 0 0 0 -1.5232 11.2316 2.8779 H 0 0 0 0 0 0 -0.1093 11.5812 3.8538 H 0 0 0 0 0 0 1.2682 16.9112 1.9253 H 0 0 0 0 0 0 2.4518 17.7346 -0.0528 H 0 0 0 0 0 0 -0.1811 15.4347 -2.5958 H 0 0 0 0 0 0 -1.3791 14.6054 -0.5933 H 0 0 0 0 0 0 2.5762 18.8949 -2.0925 H 0 0 0 0 0 0 3.7226 17.5501 -2.0021 H 0 0 0 0 0 0 4.2034 18.9908 -3.9902 H 0 0 0 0 0 0 3.7120 17.3774 -4.5046 H 0 0 0 0 0 0 2.5698 18.7170 -4.5943 H 0 0 0 0 0 0 -1.6484 17.7351 4.8762 H 0 0 0 0 0 0 -2.1484 20.1851 4.7016 H 0 0 0 0 0 0 -2.6379 21.1548 2.4467 H 0 0 0 0 0 0 -2.1980 17.4961 0.5996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 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 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 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 23 24 2 0 0 0 24 25 1 0 0 0 24 35 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 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 M END > ZINC02383534 > -5.39155 > 9.60258e-05 > 1 $$$$ ZINC02383859 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.8505 -0.8772 -3.7403 C 0 0 0 0 0 0 -7.1545 -0.3293 -3.1221 C 0 0 0 0 0 0 -7.2485 -0.8054 -1.6621 C 0 0 0 0 0 0 -8.4030 -0.8227 -3.8838 C 0 0 0 0 0 0 -7.1274 1.0978 -3.0146 O 0 0 0 0 0 0 -7.0352 1.9540 -4.0701 C 0 0 0 0 0 0 -7.0088 1.5893 -5.2477 O 0 0 0 0 0 0 -6.9611 3.3709 -3.8434 N 0 0 0 0 0 0 -6.9938 3.9675 -2.5960 C 0 0 0 0 0 0 -6.8718 5.3160 -2.7859 C 0 0 0 0 0 0 -6.7693 5.5616 -4.1896 C 0 0 0 0 0 0 -6.8398 4.3462 -4.8193 C 0 0 0 0 0 0 -6.6139 6.8299 -4.9452 C 0 0 0 0 0 0 -6.6988 6.8773 -6.1741 O 0 0 0 0 0 0 -6.3713 8.0926 -4.1246 C 0 0 0 0 0 0 -4.8825 8.3763 -3.8370 C 0 0 1 0 0 0 -4.3121 8.5111 -4.7578 H 0 0 0 0 0 0 -4.8356 9.6519 -3.0001 C 0 0 0 0 0 0 -4.9718 9.5081 -1.7600 O 0 0 0 0 0 0 -4.2980 7.3670 -2.9650 N 0 0 0 0 0 0 -3.1175 6.7071 -3.1903 C 0 0 0 0 0 0 -2.5068 6.6236 -4.2555 O 0 0 0 0 0 0 -2.7290 6.1445 -2.0468 O 0 0 0 0 0 0 -1.4770 5.4843 -1.9944 C 0 0 0 0 0 0 -1.3980 4.6098 -0.7352 C 0 0 1 0 0 0 -2.2515 3.3469 -0.8096 C 0 0 0 0 0 0 -3.6458 3.2636 -0.9859 C 0 0 0 0 0 0 -4.2414 1.9835 -1.0254 C 0 0 0 0 0 0 -3.4526 0.8170 -0.8907 C 0 0 0 0 0 0 -2.0550 0.9133 -0.7155 C 0 0 0 0 0 0 -1.4715 2.1919 -0.6770 C 0 0 0 0 0 0 -0.0821 2.5927 -0.5084 C 0 0 0 0 0 0 -0.0215 3.9898 -0.5375 C 0 0 0 0 0 0 1.2021 4.6688 -0.3887 C 0 0 0 0 0 0 2.3763 3.9038 -0.2150 C 0 0 0 0 0 0 2.3163 2.4901 -0.1894 C 0 0 0 0 0 0 1.0808 1.8212 -0.3356 C 0 0 0 0 0 0 -4.9725 -0.4943 -3.2195 H 0 0 0 0 0 0 -5.8166 -1.9656 -3.6899 H 0 0 0 0 0 0 -5.7491 -0.6055 -4.7912 H 0 0 0 0 0 0 -8.1489 -0.4247 -1.1784 H 0 0 0 0 0 0 -7.2755 -1.8935 -1.5976 H 0 0 0 0 0 0 -6.3957 -0.4627 -1.0757 H 0 0 0 0 0 0 -8.3779 -0.5457 -4.9378 H 0 0 0 0 0 0 -8.4839 -1.9091 -3.8445 H 0 0 0 0 0 0 -9.3168 -0.4078 -3.4575 H 0 0 0 0 0 0 -7.0907 3.3831 -1.6931 H 0 0 0 0 0 0 -6.8448 6.0592 -2.0006 H 0 0 0 0 0 0 -6.7953 4.0928 -5.8697 H 0 0 0 0 0 0 -6.9330 8.0406 -3.1927 H 0 0 0 0 0 0 -6.7863 8.9347 -4.6787 H 0 0 0 0 0 0 -4.4920 7.5884 -1.9931 H 0 0 0 0 0 0 -0.6972 6.2461 -1.9737 H 0 0 0 0 0 0 -1.3113 4.8726 -2.8829 H 0 0 0 0 0 0 -1.6631 5.1843 0.1530 H 0 0 0 0 0 0 -4.2454 4.1570 -1.0957 H 0 0 0 0 0 0 -5.3084 1.8960 -1.1616 H 0 0 0 0 0 0 -3.9214 -0.1549 -0.9234 H 0 0 0 0 0 0 -1.4470 0.0271 -0.6135 H 0 0 0 0 0 0 1.2429 5.7485 -0.4085 H 0 0 0 0 0 0 3.3275 4.4035 -0.1018 H 0 0 0 0 0 0 3.2225 1.9177 -0.0569 H 0 0 0 0 0 0 1.0284 0.7430 -0.3158 H 0 0 0 0 0 0 -4.6912 10.7331 -3.6019 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 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 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 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 50 1 0 0 0 15 51 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 18 64 1 0 0 0 20 21 1 0 0 0 20 52 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 53 1 0 0 0 24 54 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC02383859 > 16_S_20_18_15_17 > 25_ANR_24_26_33_55 > -18.2181 > 0.000116323 > 1 > 16_S_20_18_15_17 > 25_ANR_24_26_33_55 $$$$ ZINC02385543 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.4775 -1.6392 -2.6215 C 0 0 0 0 0 0 -3.4106 -1.1859 -1.4778 C 0 0 0 0 0 0 -2.6456 -1.3102 -0.1504 C 0 0 0 0 0 0 -4.6806 -2.0598 -1.3922 C 0 0 0 0 0 0 -3.7305 0.2101 -1.5788 O 0 0 0 0 0 0 -4.4038 0.7609 -2.6198 C 0 0 0 0 0 0 -4.8518 0.1275 -3.5751 O 0 0 0 0 0 0 -4.4980 2.1241 -2.3966 N 0 0 0 0 0 0 -5.0750 3.1163 -3.2362 C 0 0 0 0 0 0 -5.3658 2.9096 -4.6068 C 0 0 0 0 0 0 -5.9017 3.9534 -5.3858 C 0 0 0 0 0 0 -6.1451 5.2138 -4.8101 C 0 0 0 0 0 0 -5.8565 5.4328 -3.4496 C 0 0 0 0 0 0 -5.3287 4.3829 -2.6691 C 0 0 0 0 0 0 -6.0910 6.8045 -2.8348 C 0 0 0 0 0 0 -4.9667 7.8386 -3.0517 C 0 0 1 0 0 0 -4.7691 7.9551 -4.1180 H 0 0 0 0 0 0 -5.3278 9.2162 -2.4913 C 0 0 0 0 0 0 -4.8393 9.5159 -1.3736 O 0 0 0 0 0 0 -3.7446 7.4474 -2.3745 N 0 0 0 0 0 0 -2.7149 6.6671 -2.8280 C 0 0 0 0 0 0 -2.6275 6.1043 -3.9186 O 0 0 0 0 0 0 -1.8219 6.5602 -1.8461 O 0 0 0 0 0 0 -0.8618 5.5193 -1.8838 C 0 0 0 0 0 0 -0.6449 4.9832 -0.4596 C 0 0 1 0 0 0 -1.8641 4.2849 0.1387 C 0 0 0 0 0 0 -3.1354 4.8382 0.3858 C 0 0 0 0 0 0 -4.1316 4.0134 0.9513 C 0 0 0 0 0 0 -3.8501 2.6660 1.2749 C 0 0 0 0 0 0 -2.5655 2.1285 1.0425 C 0 0 0 0 0 0 -1.5841 2.9540 0.4666 C 0 0 0 0 0 0 -0.1964 2.6787 0.1226 C 0 0 0 0 0 0 0.3644 3.8441 -0.4116 C 0 0 0 0 0 0 1.7076 3.8804 -0.8296 C 0 0 0 0 0 0 2.4812 2.7058 -0.7020 C 0 0 0 0 0 0 1.9144 1.5264 -0.1629 C 0 0 0 0 0 0 0.5659 1.5049 0.2569 C 0 0 0 0 0 0 -1.5973 -0.9988 -2.6894 H 0 0 0 0 0 0 -2.1321 -2.6616 -2.4679 H 0 0 0 0 0 0 -2.9745 -1.6150 -3.5913 H 0 0 0 0 0 0 -3.2604 -0.9891 0.6910 H 0 0 0 0 0 0 -2.3398 -2.3392 0.0402 H 0 0 0 0 0 0 -1.7449 -0.6964 -0.1588 H 0 0 0 0 0 0 -5.2478 -2.0536 -2.3230 H 0 0 0 0 0 0 -4.4304 -3.0996 -1.1817 H 0 0 0 0 0 0 -5.3463 -1.7126 -0.6015 H 0 0 0 0 0 0 -4.1073 2.4334 -1.5194 H 0 0 0 0 0 0 -5.1687 1.9668 -5.0914 H 0 0 0 0 0 0 -6.1101 3.7923 -6.4323 H 0 0 0 0 0 0 -6.5349 6.0211 -5.4136 H 0 0 0 0 0 0 -5.0977 4.5725 -1.6328 H 0 0 0 0 0 0 -6.2805 6.6958 -1.7663 H 0 0 0 0 0 0 -7.0159 7.2076 -3.2504 H 0 0 0 0 0 0 -3.6125 7.9933 -1.5280 H 0 0 0 0 0 0 0.0672 5.9149 -2.2938 H 0 0 0 0 0 0 -1.1792 4.6990 -2.5305 H 0 0 0 0 0 0 -0.3217 5.7824 0.2079 H 0 0 0 0 0 0 -3.3543 5.8693 0.1430 H 0 0 0 0 0 0 -5.1157 4.4209 1.1366 H 0 0 0 0 0 0 -4.6216 2.0476 1.7097 H 0 0 0 0 0 0 -2.3396 1.1078 1.3052 H 0 0 0 0 0 0 2.1363 4.7832 -1.2400 H 0 0 0 0 0 0 3.5140 2.7086 -1.0190 H 0 0 0 0 0 0 2.5178 0.6355 -0.0703 H 0 0 0 0 0 0 0.1298 0.6098 0.6733 H 0 0 0 0 0 0 -6.0919 9.9304 -3.1709 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 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 18 66 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 24 56 1 0 0 0 25 33 1 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02385543 > 16_S_20_18_15_17 > 25_ANR_24_26_33_57 > -35.872 > 8.37062e-05 > 1 > 16_S_20_18_15_17 > 25_ANR_24_26_33_57 $$$$ ZINC02389683 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -0.7221 12.8523 1.9134 C 0 0 0 0 0 0 -0.4400 11.3805 2.2777 C 0 0 0 0 0 0 -0.2917 11.2597 3.8042 C 0 0 0 0 0 0 0.8572 10.8689 1.6157 C 0 0 0 0 0 0 -1.5719 10.5552 1.9831 O 0 0 0 0 0 0 -2.0505 10.2997 0.7341 C 0 0 0 0 0 0 -1.5356 10.7423 -0.2941 O 0 0 0 0 0 0 -3.2167 9.4825 0.5523 N 0 0 0 0 0 0 -3.9362 9.0581 1.6673 C 0 0 0 0 0 0 -4.9864 8.2619 1.2930 C 0 0 0 0 0 0 -4.9389 8.1975 -0.1370 C 0 0 0 0 0 0 -3.8303 8.9750 -0.5900 C 0 0 0 0 0 0 -3.5358 9.0879 -1.9664 C 0 0 0 0 0 0 -4.3377 8.4296 -2.9162 C 0 0 0 0 0 0 -5.4333 7.6577 -2.4887 C 0 0 0 0 0 0 -5.7264 7.5458 -1.1147 C 0 0 0 0 0 0 -5.9825 7.5810 2.1993 C 0 0 0 0 0 0 -5.4019 7.1093 3.5599 C 0 0 1 0 0 0 -5.0898 8.0044 4.0986 H 0 0 0 0 0 0 -6.4531 6.4726 4.4839 C 0 0 0 0 0 0 -6.1678 6.4080 5.6992 O 0 0 0 0 0 0 -4.2603 6.1948 3.3591 N 0 0 0 0 0 0 -4.4850 4.9374 2.6257 C 0 0 0 0 0 0 -2.9978 6.5509 3.8333 C 0 0 0 0 0 0 -2.7004 7.5762 4.4528 O 0 0 0 0 0 0 -2.0704 5.6631 3.4179 O 0 0 0 0 0 0 -0.6928 5.9222 3.6415 C 0 0 0 0 0 0 -0.1455 7.0784 2.7744 C 0 0 2 0 0 0 -0.2042 6.8269 1.2718 C 0 0 0 0 0 0 -1.3512 6.6154 0.4844 C 0 0 0 0 0 0 -1.1909 6.4394 -0.9063 C 0 0 0 0 0 0 0.0971 6.4726 -1.4902 C 0 0 0 0 0 0 1.2420 6.6873 -0.6910 C 0 0 0 0 0 0 1.0692 6.8669 0.6931 C 0 0 0 0 0 0 2.0405 7.1392 1.7432 C 0 0 0 0 0 0 1.3526 7.2731 2.9540 C 0 0 0 0 0 0 2.0308 7.5736 4.1493 C 0 0 0 0 0 0 3.4337 7.7282 4.1019 C 0 0 0 0 0 0 4.1318 7.5869 2.8789 C 0 0 0 0 0 0 3.4368 7.2924 1.6847 C 0 0 0 0 0 0 -1.6429 13.2047 2.3791 H 0 0 0 0 0 0 0.0870 13.5024 2.2464 H 0 0 0 0 0 0 -0.8240 12.9921 0.8370 H 0 0 0 0 0 0 -0.1112 10.2265 4.1042 H 0 0 0 0 0 0 0.5392 11.8597 4.1755 H 0 0 0 0 0 0 -1.1948 11.5911 4.3184 H 0 0 0 0 0 0 0.8391 10.9705 0.5310 H 0 0 0 0 0 0 1.7263 11.4222 1.9712 H 0 0 0 0 0 0 1.0258 9.8175 1.8404 H 0 0 0 0 0 0 -3.6374 9.3376 2.6696 H 0 0 0 0 0 0 -2.6873 9.6758 -2.2830 H 0 0 0 0 0 0 -4.1110 8.5150 -3.9694 H 0 0 0 0 0 0 -6.0529 7.1477 -3.2126 H 0 0 0 0 0 0 -6.5660 6.9508 -0.7860 H 0 0 0 0 0 0 -6.4339 6.7335 1.6837 H 0 0 0 0 0 0 -6.8140 8.2578 2.3985 H 0 0 0 0 0 0 -4.1028 4.0870 3.1913 H 0 0 0 0 0 0 -5.5450 4.7471 2.4554 H 0 0 0 0 0 0 -3.9923 4.9638 1.6542 H 0 0 0 0 0 0 -0.1409 5.0088 3.4204 H 0 0 0 0 0 0 -0.5328 6.1342 4.6995 H 0 0 0 0 0 0 -0.6456 8.0211 2.9951 H 0 0 0 0 0 0 -2.3381 6.6032 0.9248 H 0 0 0 0 0 0 -2.0644 6.2903 -1.5259 H 0 0 0 0 0 0 0.2021 6.3421 -2.5569 H 0 0 0 0 0 0 2.2255 6.7254 -1.1339 H 0 0 0 0 0 0 1.4907 7.6861 5.0786 H 0 0 0 0 0 0 3.9768 7.9578 5.0072 H 0 0 0 0 0 0 5.2046 7.7094 2.8568 H 0 0 0 0 0 0 3.9623 7.1920 0.7469 H 0 0 0 0 0 0 -7.5096 6.0460 3.9661 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 4 49 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 2 0 0 0 9 50 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 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 20 71 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 23 59 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 60 1 0 0 0 27 61 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M CHG 1 71 -1 M END > ZINC02389683 > 18_S_22_20_17_19 > 28_ANS_27_29_36_62 > 5.49941 > 0.000101959 > 1 > 18_S_22_20_17_19 > 28_ANS_27_29_36_62 $$$$ ZINC02389780 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.7096 -1.6648 -5.3493 C 0 0 0 0 0 0 -6.8000 -0.2233 -4.8946 C 0 0 0 0 0 0 -6.3045 0.1521 -3.6290 C 0 0 0 0 0 0 -6.3850 1.4936 -3.2079 C 0 0 0 0 0 0 -6.9650 2.4675 -4.0467 C 0 0 0 0 0 0 -7.4559 2.0921 -5.3144 C 0 0 0 0 0 0 -7.3764 0.7505 -5.7360 C 0 0 0 0 0 0 -7.0500 3.9107 -3.5890 C 0 0 0 0 0 0 -5.4523 4.7288 -3.8334 S 0 0 0 0 0 0 -5.8606 6.3781 -3.1881 C 0 0 0 0 0 0 -4.6724 7.3606 -3.1892 C 0 0 1 0 0 0 -4.2913 7.4545 -4.2084 H 0 0 0 0 0 0 -5.1447 8.7481 -2.7213 C 0 0 0 0 0 0 -4.0349 9.8181 -2.6471 C 0 0 0 0 0 0 -4.5514 11.1455 -2.0919 C 0 0 0 0 0 0 -5.7728 11.2460 -1.8404 O 0 0 0 0 0 0 -3.6113 6.8885 -2.3047 N 0 0 0 0 0 0 -2.4181 6.3503 -2.7389 C 0 0 0 0 0 0 -2.0796 6.1316 -3.9009 O 0 0 0 0 0 0 -1.6614 6.1063 -1.6697 O 0 0 0 0 0 0 -0.3626 5.5683 -1.8578 C 0 0 0 0 0 0 0.3779 5.4669 -0.5153 C 0 0 1 0 0 0 -0.2067 4.4283 0.4374 C 0 0 0 0 0 0 -1.5048 4.4005 0.9808 C 0 0 0 0 0 0 -1.8475 3.3423 1.8506 C 0 0 0 0 0 0 -0.9022 2.3386 2.1688 C 0 0 0 0 0 0 0.4000 2.3808 1.6233 C 0 0 0 0 0 0 0.7300 3.4387 0.7575 C 0 0 0 0 0 0 1.9744 3.7450 0.0664 C 0 0 0 0 0 0 1.7903 4.9199 -0.6705 C 0 0 0 0 0 0 2.8343 5.4699 -1.4371 C 0 0 0 0 0 0 4.0788 4.8026 -1.4512 C 0 0 0 0 0 0 4.2649 3.6122 -0.7088 C 0 0 0 0 0 0 3.2095 3.0728 0.0598 C 0 0 0 0 0 0 -7.5999 -2.2126 -5.0406 H 0 0 0 0 0 0 -6.6255 -1.7254 -6.4347 H 0 0 0 0 0 0 -5.8360 -2.1536 -4.9172 H 0 0 0 0 0 0 -5.8538 -0.5828 -2.9781 H 0 0 0 0 0 0 -5.9907 1.7792 -2.2433 H 0 0 0 0 0 0 -7.8880 2.8344 -5.9696 H 0 0 0 0 0 0 -7.7538 0.4761 -6.7102 H 0 0 0 0 0 0 -7.3236 3.9477 -2.5341 H 0 0 0 0 0 0 -7.8228 4.4422 -4.1452 H 0 0 0 0 0 0 -6.2541 6.2712 -2.1767 H 0 0 0 0 0 0 -6.6691 6.7852 -3.7963 H 0 0 0 0 0 0 -5.9269 9.1093 -3.3910 H 0 0 0 0 0 0 -5.6150 8.6615 -1.7403 H 0 0 0 0 0 0 -3.2170 9.4974 -2.0036 H 0 0 0 0 0 0 -3.6123 10.0002 -3.6344 H 0 0 0 0 0 0 -3.6830 7.0688 -1.3173 H 0 0 0 0 0 0 0.1942 6.2177 -2.5349 H 0 0 0 0 0 0 -0.4305 4.5877 -2.3310 H 0 0 0 0 0 0 0.4182 6.4382 -0.0213 H 0 0 0 0 0 0 -2.2240 5.1686 0.7349 H 0 0 0 0 0 0 -2.8403 3.3008 2.2744 H 0 0 0 0 0 0 -1.1784 1.5351 2.8353 H 0 0 0 0 0 0 1.1267 1.6201 1.8655 H 0 0 0 0 0 0 2.6874 6.3792 -2.0025 H 0 0 0 0 0 0 4.8941 5.2053 -2.0345 H 0 0 0 0 0 0 5.2220 3.1123 -0.7291 H 0 0 0 0 0 0 3.3462 2.1664 0.6302 H 0 0 0 0 0 0 -3.6978 12.0384 -1.9153 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 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 10 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 13 1 0 0 0 11 17 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 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 62 1 0 0 0 17 18 1 0 0 0 17 50 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 51 1 0 0 0 21 52 1 0 0 0 22 30 1 0 0 0 22 23 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 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 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02389780 > 11_R_17_10_13_12 > 22_ANR_21_23_30_53 > -13.801 > 5.10688e-05 > 1 > 11_R_17_10_13_12 > 22_ANR_21_23_30_53 $$$$ ZINC02392281 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -4.1148 13.9439 -0.7853 C 0 0 0 0 0 0 -4.8710 13.0122 0.1644 C 0 0 0 0 0 0 -3.9785 12.6967 1.1927 O 0 0 0 0 0 0 -4.4390 11.7230 2.1247 C 0 0 0 0 0 0 -5.1592 10.5846 1.4428 C 0 0 0 0 0 0 -5.4670 9.3991 2.1375 C 0 0 0 0 0 0 -6.1238 8.3423 1.4741 C 0 0 0 0 0 0 -6.4762 8.4882 0.1155 C 0 0 0 0 0 0 -6.1824 9.6831 -0.5713 C 0 0 0 0 0 0 -5.5324 10.7412 0.0930 C 0 0 0 0 0 0 -5.2573 11.9015 -0.5945 O 0 0 0 0 0 0 -6.4496 7.0524 2.2159 C 0 0 0 0 0 0 -5.2718 6.3468 2.9180 C 0 0 1 0 0 0 -4.8437 6.9931 3.6848 H 0 0 0 0 0 0 -5.7098 5.0514 3.6069 C 0 0 0 0 0 0 -5.4389 3.9757 3.0180 O 0 0 0 0 0 0 -4.2437 5.9625 1.9690 N 0 0 0 0 0 0 -3.0517 6.5916 1.7267 C 0 0 0 0 0 0 -2.6946 7.6965 2.1372 O 0 0 0 0 0 0 -2.3131 5.7946 0.9586 O 0 0 0 0 0 0 -1.0061 6.1996 0.5971 C 0 0 0 0 0 0 -0.2931 5.0528 -0.1343 C 0 0 2 0 0 0 0.0453 3.8667 0.7628 C 0 0 0 0 0 0 -0.8499 3.0673 1.4992 C 0 0 0 0 0 0 -0.3251 2.0137 2.2781 C 0 0 0 0 0 0 1.0678 1.7669 2.3098 C 0 0 0 0 0 0 1.9562 2.5721 1.5629 C 0 0 0 0 0 0 1.4231 3.6215 0.7931 C 0 0 0 0 0 0 2.0813 4.5993 -0.0621 C 0 0 0 0 0 0 1.1020 5.4354 -0.6092 C 0 0 0 0 0 0 1.4440 6.4798 -1.4882 C 0 0 0 0 0 0 2.8073 6.6705 -1.8040 C 0 0 0 0 0 0 3.7988 5.8271 -1.2486 C 0 0 0 0 0 0 3.4413 4.7801 -0.3703 C 0 0 0 0 0 0 -6.1256 13.7093 0.7294 C 0 0 0 0 0 0 -4.7556 14.2305 -1.6189 H 0 0 0 0 0 0 -3.7929 14.8391 -0.2534 H 0 0 0 0 0 0 -3.2360 13.4306 -1.1762 H 0 0 0 0 0 0 -3.5841 11.3348 2.6791 H 0 0 0 0 0 0 -5.1068 12.1848 2.8521 H 0 0 0 0 0 0 -5.1765 9.2868 3.1719 H 0 0 0 0 0 0 -6.9712 7.6802 -0.4028 H 0 0 0 0 0 0 -6.4563 9.7886 -1.6098 H 0 0 0 0 0 0 -6.9226 6.3476 1.5308 H 0 0 0 0 0 0 -7.2091 7.2825 2.9645 H 0 0 0 0 0 0 -4.3102 4.9728 1.7511 H 0 0 0 0 0 0 -0.4381 6.4940 1.4811 H 0 0 0 0 0 0 -1.0790 7.0734 -0.0514 H 0 0 0 0 0 0 -0.8827 4.7110 -0.9854 H 0 0 0 0 0 0 -1.9151 3.2569 1.4833 H 0 0 0 0 0 0 -0.9987 1.3982 2.8577 H 0 0 0 0 0 0 1.4524 0.9584 2.9135 H 0 0 0 0 0 0 3.0196 2.3889 1.5851 H 0 0 0 0 0 0 0.6835 7.1216 -1.9090 H 0 0 0 0 0 0 3.0943 7.4679 -2.4738 H 0 0 0 0 0 0 4.8378 5.9849 -1.4975 H 0 0 0 0 0 0 4.1926 4.1328 0.0566 H 0 0 0 0 0 0 -6.7099 13.0282 1.3473 H 0 0 0 0 0 0 -5.8338 14.5709 1.3296 H 0 0 0 0 0 0 -6.7591 14.0464 -0.0908 H 0 0 0 0 0 0 -6.3201 5.1591 4.6893 O 0 5 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 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 12 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 1 0 0 0 12 13 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 13 17 1 0 0 0 15 16 2 0 0 0 15 61 1 0 0 0 17 18 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 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 30 1 0 0 0 22 23 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 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 M CHG 1 61 -1 M END > ZINC02392281 > 13_S_17_15_12_14 > 22_ANS_21_23_30_49 > -37.136 > 7.64666e-05 > 1 > 13_S_17_15_12_14 > 22_ANS_21_23_30_49 $$$$ ZINC02396014 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.4748 4.0855 1.0187 C 0 0 0 0 0 0 2.3036 4.3623 0.1901 N 0 0 0 0 0 0 2.4678 5.4913 -0.7229 C 0 0 0 0 0 0 1.1592 3.6337 0.2628 C 0 0 0 0 0 0 0.9180 2.7640 1.3525 C 0 0 0 0 0 0 -0.2689 2.0088 1.4287 C 0 0 0 0 0 0 -1.2471 2.1003 0.4171 C 0 0 0 0 0 0 -1.0125 2.9666 -0.6729 C 0 0 0 0 0 0 0.1736 3.7227 -0.7483 C 0 0 0 0 0 0 -2.4856 1.2975 0.5164 C 0 0 0 0 0 0 -3.4168 1.3012 -0.3461 N 0 0 0 0 0 0 -4.5718 0.5340 -0.1574 N 0 0 0 0 0 0 -5.3589 0.2352 -1.2762 C 0 0 0 0 0 0 -6.4582 -0.5277 -0.9537 C 0 0 0 0 0 0 -6.3542 -0.6807 0.4611 C 0 0 0 0 0 0 -5.1971 -0.0293 0.9615 C 0 0 0 0 0 0 -4.8248 0.0089 2.2750 N 0 0 0 0 0 0 -5.6692 -0.6522 3.1031 C 0 0 0 0 0 0 -5.3903 -0.6795 4.4857 C 0 0 0 0 0 0 -6.2330 -1.3541 5.3880 C 0 0 0 0 0 0 -7.3766 -2.0161 4.9111 C 0 0 0 0 0 0 -7.6698 -1.9986 3.5354 C 0 0 0 0 0 0 -6.8365 -1.3270 2.6169 C 0 0 0 0 0 0 -7.1658 -1.3406 1.3006 N 0 0 0 0 0 0 -7.5371 -1.0806 -1.8087 C 0 0 0 0 0 0 -8.7042 -1.1753 -1.4321 O 0 0 0 0 0 0 -7.1524 -1.5078 -3.0189 N 0 0 0 0 0 0 -8.0219 -2.1258 -4.0123 C 0 0 0 0 0 0 -8.1288 -3.6434 -3.7942 C 0 0 0 0 0 0 -9.0477 -4.3213 -4.8199 C 0 0 0 0 0 0 -9.1270 -5.8208 -4.6088 C 0 0 0 0 0 0 -8.3212 -6.6908 -5.3731 C 0 0 0 0 0 0 -8.3949 -8.0829 -5.1710 C 0 0 0 0 0 0 -9.2726 -8.6095 -4.2035 C 0 0 0 0 0 0 -10.0760 -7.7432 -3.4371 C 0 0 0 0 0 0 -10.0032 -6.3512 -3.6390 C 0 0 0 0 0 0 -5.0072 0.6825 -2.5535 N 0 0 0 0 0 0 3.6691 3.0134 1.0706 H 0 0 0 0 0 0 4.3771 4.5526 0.6218 H 0 0 0 0 0 0 3.3216 4.4579 2.0324 H 0 0 0 0 0 0 2.6468 5.1375 -1.7390 H 0 0 0 0 0 0 1.5755 6.1189 -0.7284 H 0 0 0 0 0 0 3.3038 6.1311 -0.4375 H 0 0 0 0 0 0 1.6333 2.6689 2.1547 H 0 0 0 0 0 0 -0.4226 1.3573 2.2769 H 0 0 0 0 0 0 -1.7442 3.0567 -1.4626 H 0 0 0 0 0 0 0.3132 4.3640 -1.6048 H 0 0 0 0 0 0 -2.5497 0.6653 1.4046 H 0 0 0 0 0 0 -4.5130 -0.1717 4.8578 H 0 0 0 0 0 0 -6.0011 -1.3618 6.4433 H 0 0 0 0 0 0 -8.0306 -2.5363 5.5961 H 0 0 0 0 0 0 -8.5508 -2.5068 3.1713 H 0 0 0 0 0 0 -6.1730 -1.3838 -3.2367 H 0 0 0 0 0 0 -9.0126 -1.6672 -3.9799 H 0 0 0 0 0 0 -7.6163 -1.9171 -5.0025 H 0 0 0 0 0 0 -7.1363 -4.0932 -3.8441 H 0 0 0 0 0 0 -8.5066 -3.8417 -2.7895 H 0 0 0 0 0 0 -10.0531 -3.9028 -4.7551 H 0 0 0 0 0 0 -8.6964 -4.1184 -5.8323 H 0 0 0 0 0 0 -7.6430 -6.2953 -6.1152 H 0 0 0 0 0 0 -7.7770 -8.7471 -5.7575 H 0 0 0 0 0 0 -9.3283 -9.6771 -4.0478 H 0 0 0 0 0 0 -10.7475 -8.1455 -2.6926 H 0 0 0 0 0 0 -10.6191 -5.6915 -3.0443 H 0 0 0 0 0 0 -4.2178 1.3168 -2.5783 H 0 0 0 0 0 0 -5.6764 0.8295 -3.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 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 25 1 0 0 0 15 24 2 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 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 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 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 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC02396014 > 65.001 > 8.61651e-05 > 1 $$$$ ZINC02397793 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.9335 3.8441 -0.1797 C 0 0 0 0 0 0 -0.4127 2.4146 -0.1863 C 0 0 0 0 0 0 0.9064 2.1374 -0.2317 C 0 0 0 0 0 0 1.3869 0.7780 -0.2371 C 0 0 0 0 0 0 0.4966 -0.2245 -0.1979 C 0 0 0 0 0 0 -0.8996 0.0032 -0.1506 N 0 0 0 0 0 0 -1.4079 1.3442 -0.1403 C 0 0 0 0 0 0 -2.6894 1.5556 -0.0930 N 0 0 0 0 0 0 -3.5839 0.4898 -0.0526 C 0 0 0 0 0 0 -3.1715 -0.7882 -0.0717 C 0 0 0 0 0 0 -1.7352 -1.0839 -0.1202 C 0 0 0 0 0 0 -1.3277 -2.2480 -0.1334 O 0 0 0 0 0 0 -4.1271 -1.8760 -0.0618 C 0 0 0 0 0 0 -5.4546 -1.6208 -0.0523 C 0 0 0 0 0 0 -5.8766 -0.2381 -0.0393 C 0 0 0 0 0 0 -7.8392 -0.7353 -0.0449 H 0 0 0 0 0 0 -4.9572 0.7824 -0.0214 N 0 0 0 0 0 0 -5.4065 2.1986 0.0325 C 0 0 0 0 0 0 -5.6599 2.7670 -1.3727 C 0 0 0 0 0 0 -6.3018 4.1362 -1.3065 C 0 0 0 0 0 0 -7.6598 4.3054 -1.6528 C 0 0 0 0 0 0 -8.2533 5.5804 -1.5775 C 0 0 0 0 0 0 -7.4935 6.6888 -1.1580 C 0 0 0 0 0 0 -6.1376 6.5241 -0.8172 C 0 0 0 0 0 0 -5.5414 5.2507 -0.8922 C 0 0 0 0 0 0 -6.4372 -2.7259 -0.0590 C 0 0 0 0 0 0 -7.6541 -2.5426 -0.0505 O 0 0 0 0 0 0 -5.9336 -3.9705 -0.0775 N 0 0 0 0 0 0 -6.7577 -5.1757 -0.0935 C 0 0 0 0 0 0 -5.8900 -6.4419 -0.1364 C 0 0 0 0 0 0 -6.7344 -7.7000 -0.1655 C 0 0 0 0 0 0 -7.0832 -8.3518 1.0350 C 0 0 0 0 0 0 -7.8735 -9.5177 1.0071 C 0 0 0 0 0 0 -8.3273 -10.0478 -0.2262 C 0 0 0 0 0 0 -7.9736 -9.3881 -1.4195 C 0 0 0 0 0 0 -7.1832 -8.2234 -1.3948 C 0 0 0 0 0 0 -9.1029 -11.1793 -0.3477 O 0 0 0 0 0 0 -9.4523 -11.8841 0.8347 C 0 0 0 0 0 0 -0.1153 4.5639 -0.2227 H 0 0 0 0 0 0 -1.5794 4.0236 -1.0401 H 0 0 0 0 0 0 -1.5035 4.0425 0.7286 H 0 0 0 0 0 0 1.6258 2.9440 -0.2650 H 0 0 0 0 0 0 2.4487 0.5707 -0.2722 H 0 0 0 0 0 0 0.8172 -1.2589 -0.2000 H 0 0 0 0 0 0 -3.7326 -2.8826 -0.0706 H 0 0 0 0 0 0 -6.3074 2.2769 0.6392 H 0 0 0 0 0 0 -4.6843 2.8234 0.5588 H 0 0 0 0 0 0 -4.7164 2.8593 -1.9137 H 0 0 0 0 0 0 -6.2841 2.0954 -1.9637 H 0 0 0 0 0 0 -8.2579 3.4706 -1.9881 H 0 0 0 0 0 0 -9.2916 5.7138 -1.8476 H 0 0 0 0 0 0 -7.9491 7.6679 -1.1047 H 0 0 0 0 0 0 -5.5552 7.3790 -0.5028 H 0 0 0 0 0 0 -4.4976 5.1424 -0.6333 H 0 0 0 0 0 0 -4.9349 -4.1066 -0.0845 H 0 0 0 0 0 0 -7.3971 -5.1930 0.7915 H 0 0 0 0 0 0 -7.4216 -5.1516 -0.9602 H 0 0 0 0 0 0 -5.2459 -6.4338 -1.0171 H 0 0 0 0 0 0 -5.2284 -6.4812 0.7303 H 0 0 0 0 0 0 -6.7481 -7.9645 1.9862 H 0 0 0 0 0 0 -8.1189 -9.9886 1.9465 H 0 0 0 0 0 0 -8.3144 -9.7860 -2.3644 H 0 0 0 0 0 0 -6.9268 -7.7395 -2.3259 H 0 0 0 0 0 0 -10.0498 -11.2655 1.5057 H 0 0 0 0 0 0 -10.0510 -12.7556 0.5701 H 0 0 0 0 0 0 -8.5670 -12.2409 1.3628 H 0 0 0 0 0 0 -7.1970 0.0684 -0.0412 N 0 3 0 0 0 0 -7.5834 1.0013 -0.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 1 0 0 0 17 18 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02397793 > 75.5858 > 6.37264e-05 > 1 $$$$ ZINC02398522 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -3.8893 -2.6125 -0.6307 H 0 0 0 0 0 0 -2.9251 -2.8345 -0.4232 N 0 0 0 0 0 0 -2.7892 -4.1170 -0.3565 C 0 0 0 0 0 0 -1.5515 -4.8592 -0.0883 C 0 0 0 0 0 0 -0.3547 -4.2567 0.1623 C 0 0 0 0 0 0 -0.0117 -2.8357 0.3396 C 0 0 0 0 0 0 -0.5701 -2.0685 1.3828 C 0 0 0 0 0 0 -0.1873 -0.7258 1.5641 C 0 0 0 0 0 0 0.7678 -0.1274 0.7196 C 0 0 0 0 0 0 1.3427 -0.9049 -0.3163 C 0 0 0 0 0 0 0.9585 -2.2483 -0.4964 C 0 0 0 0 0 0 1.0824 1.1907 0.9697 O 0 0 0 0 0 0 2.0122 1.8354 0.1115 C 0 0 0 0 0 0 2.1742 3.2881 0.5714 C 0 0 0 0 0 0 3.1625 4.0735 -0.2971 C 0 0 0 0 0 0 3.2491 5.3999 0.2030 O 0 0 0 0 0 0 4.0899 6.2859 -0.4352 C 0 0 0 0 0 0 4.8803 5.9657 -1.5654 C 0 0 0 0 0 0 5.7114 6.9393 -2.1512 C 0 0 0 0 0 0 5.7692 8.2449 -1.6227 C 0 0 0 0 0 0 4.9831 8.5741 -0.4939 C 0 0 0 0 0 0 4.1529 7.5923 0.0871 C 0 0 0 0 0 0 5.0177 9.9690 0.1043 C 0 0 0 0 0 0 6.6741 9.2749 -2.2744 C 0 0 0 0 0 0 -1.5636 -6.3493 -0.0973 C 0 0 0 0 0 0 -0.5463 -7.0156 0.0960 O 0 0 0 0 0 0 -2.7717 -7.0173 -0.3301 N 0 0 0 0 0 0 -3.8438 -6.3248 -0.5451 C 0 0 0 0 0 0 -3.8978 -4.9380 -0.5676 N 0 0 0 0 0 0 -5.0987 -4.3950 -0.8114 N 0 0 0 0 0 0 -6.0364 -5.2560 -0.9882 C 0 0 0 0 0 0 -5.4988 -6.9441 -0.8649 S 0 0 0 0 0 0 -7.4215 -4.8178 -1.2666 C 0 0 0 0 0 0 -8.4370 -5.7760 -1.4570 C 0 0 0 0 0 0 -9.7404 -5.3175 -1.7196 C 0 0 0 0 0 0 -9.9719 -3.9315 -1.7802 C 0 0 0 0 0 0 -9.0016 -3.0145 -1.5983 N 0 0 0 0 0 0 -7.7496 -3.4471 -1.3461 C 0 0 0 0 0 0 0.5050 -4.8862 0.3404 H 0 0 0 0 0 0 -1.3075 -2.5069 2.0385 H 0 0 0 0 0 0 -0.6334 -0.1463 2.3583 H 0 0 0 0 0 0 2.0821 -0.4967 -0.9868 H 0 0 0 0 0 0 1.4085 -2.8289 -1.2880 H 0 0 0 0 0 0 2.9766 1.3264 0.1509 H 0 0 0 0 0 0 1.6532 1.8122 -0.9188 H 0 0 0 0 0 0 1.2032 3.7839 0.5541 H 0 0 0 0 0 0 2.5105 3.3044 1.6084 H 0 0 0 0 0 0 4.1425 3.5945 -0.2661 H 0 0 0 0 0 0 2.8174 4.0828 -1.3323 H 0 0 0 0 0 0 4.8684 4.9803 -2.0039 H 0 0 0 0 0 0 6.3062 6.6741 -3.0129 H 0 0 0 0 0 0 3.5492 7.8350 0.9493 H 0 0 0 0 0 0 6.0262 10.2176 0.4351 H 0 0 0 0 0 0 4.7001 10.7079 -0.6314 H 0 0 0 0 0 0 4.3545 10.0493 0.9659 H 0 0 0 0 0 0 7.4169 9.6349 -1.5624 H 0 0 0 0 0 0 7.2058 8.8551 -3.1285 H 0 0 0 0 0 0 6.0910 10.1251 -2.6287 H 0 0 0 0 0 0 -8.2434 -6.8373 -1.4074 H 0 0 0 0 0 0 -10.5530 -6.0126 -1.8727 H 0 0 0 0 0 0 -10.9622 -3.5495 -1.9800 H 0 0 0 0 0 0 -7.0101 -2.6716 -1.2082 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 29 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 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 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 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 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC02398522 > 17.5557 > 0.000109035 > 1 $$$$ ZINC02398523 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.1124 3.0818 -10.2869 H 0 0 0 0 0 0 -4.6142 2.8574 -9.4351 N 0 0 0 0 0 0 -4.8641 3.7682 -8.5509 C 0 0 0 0 0 0 -4.3354 3.8018 -7.1868 C 0 0 0 0 0 0 -3.5128 2.7854 -6.8056 C 0 0 0 0 0 0 -2.9130 2.4889 -5.4943 C 0 0 0 0 0 0 -1.5149 2.3573 -5.3882 C 0 0 0 0 0 0 -0.9209 2.0419 -4.1512 C 0 0 0 0 0 0 -1.7096 1.8408 -3.0016 C 0 0 0 0 0 0 -3.1175 1.9536 -3.1136 C 0 0 0 0 0 0 -3.7106 2.2672 -4.3520 C 0 0 0 0 0 0 -1.0433 1.5387 -1.8340 O 0 0 0 0 0 0 -1.8068 1.3620 -0.6496 C 0 0 0 0 0 0 -0.8488 1.0612 0.5079 C 0 0 0 0 0 0 -1.5800 0.8546 1.8385 C 0 0 0 0 0 0 -0.6169 0.5806 2.8456 O 0 0 0 0 0 0 -1.0602 0.3599 4.1317 C 0 0 0 0 0 0 -2.4201 0.3887 4.5249 C 0 0 0 0 0 0 -2.7781 0.1504 5.8653 C 0 0 0 0 0 0 -1.7906 -0.1198 6.8343 C 0 0 0 0 0 0 -0.4296 -0.1505 6.4509 C 0 0 0 0 0 0 -0.0793 0.0893 5.1054 C 0 0 0 0 0 0 0.6632 -0.4379 7.4650 C 0 0 0 0 0 0 -2.2051 -0.3730 8.2725 C 0 0 0 0 0 0 -4.6853 4.9344 -6.2797 C 0 0 0 0 0 0 -4.2060 5.0682 -5.1561 O 0 0 0 0 0 0 -5.5869 5.9056 -6.7362 N 0 0 0 0 0 0 -6.0401 5.8311 -7.9467 C 0 0 0 0 0 0 -5.7092 4.8343 -8.8538 N 0 0 0 0 0 0 -6.2661 4.9245 -10.0685 N 0 0 0 0 0 0 -7.0435 5.9382 -10.2116 C 0 0 0 0 0 0 -7.1786 6.9555 -8.7614 S 0 0 0 0 0 0 -7.7377 6.1824 -11.4948 C 0 0 0 0 0 0 -8.5755 7.3063 -11.6380 C 0 0 0 0 0 0 -9.2168 7.5018 -12.8744 C 0 0 0 0 0 0 -8.9951 6.5731 -13.9073 C 0 0 0 0 0 0 -8.1942 5.4982 -13.7713 N 0 0 0 0 0 0 -7.5761 5.3049 -12.5886 C 0 0 0 0 0 0 -3.2983 2.0090 -7.5271 H 0 0 0 0 0 0 -0.8903 2.5043 -6.2573 H 0 0 0 0 0 0 0.1530 1.9524 -4.0809 H 0 0 0 0 0 0 -3.7674 1.8031 -2.2661 H 0 0 0 0 0 0 -4.7856 2.3445 -4.4224 H 0 0 0 0 0 0 -2.5074 0.5345 -0.7730 H 0 0 0 0 0 0 -2.3779 2.2658 -0.4307 H 0 0 0 0 0 0 -0.2651 0.1706 0.2730 H 0 0 0 0 0 0 -0.1354 1.8795 0.6098 H 0 0 0 0 0 0 -2.1454 1.7528 2.0921 H 0 0 0 0 0 0 -2.2796 0.0219 1.7498 H 0 0 0 0 0 0 -3.2096 0.5912 3.8185 H 0 0 0 0 0 0 -3.8214 0.1771 6.1441 H 0 0 0 0 0 0 0.9577 0.0678 4.8038 H 0 0 0 0 0 0 0.6552 0.3108 8.2572 H 0 0 0 0 0 0 0.5192 -1.4211 7.9131 H 0 0 0 0 0 0 1.6500 -0.4234 7.0017 H 0 0 0 0 0 0 -1.7532 0.3652 8.9353 H 0 0 0 0 0 0 -3.2870 -0.3118 8.3924 H 0 0 0 0 0 0 -1.8892 -1.3664 8.5913 H 0 0 0 0 0 0 -8.7355 8.0109 -10.8353 H 0 0 0 0 0 0 -9.8687 8.3483 -13.0337 H 0 0 0 0 0 0 -9.4738 6.6970 -14.8675 H 0 0 0 0 0 0 -6.9460 4.4290 -12.5327 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 29 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 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 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 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 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC02398523 > 14.7382 > 0.000125312 > 1 $$$$ ZINC02399770 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 3.7168 6.7937 0.0604 C 0 0 0 0 0 0 2.2376 6.4987 0.2571 C 0 0 0 0 0 0 1.3320 7.4837 0.4257 C 0 0 0 0 0 0 -0.0675 7.1916 0.6117 C 0 0 0 0 0 0 -0.4676 5.9113 0.6141 C 0 0 0 0 0 0 0.4351 4.8350 0.4410 N 0 0 0 0 0 0 1.8335 5.0932 0.2570 C 0 0 0 0 0 0 2.6640 4.1051 0.1014 N 0 0 0 0 0 0 2.2138 2.7879 0.1087 C 0 0 0 0 0 0 0.9148 2.4827 0.2664 C 0 0 0 0 0 0 -0.0657 3.5586 0.4513 C 0 0 0 0 0 0 -1.2632 3.3055 0.6032 O 0 0 0 0 0 0 0.4667 1.1064 0.2398 C 0 0 0 0 0 0 1.3459 0.1045 0.0187 C 0 0 0 0 0 0 2.7345 0.4564 -0.1764 C 0 0 0 0 0 0 3.2833 -1.4733 -0.4709 H 0 0 0 0 0 0 3.1551 1.7622 -0.0863 N 0 0 0 0 0 0 4.6101 2.0784 -0.1603 C 0 0 0 0 0 0 5.2163 1.8751 -1.5406 C 0 0 0 0 0 0 6.4633 1.2241 -1.6693 C 0 0 0 0 0 0 7.0276 1.0224 -2.9446 C 0 0 0 0 0 0 6.3557 1.4750 -4.0950 C 0 0 0 0 0 0 5.1199 2.1359 -3.9705 C 0 0 0 0 0 0 4.5512 2.3402 -2.6978 C 0 0 0 0 0 0 6.8968 1.2764 -5.3174 F 0 0 0 0 0 0 0.8903 -1.3015 -0.0407 C 0 0 0 0 0 0 1.6507 -2.2459 -0.2504 O 0 0 0 0 0 0 -0.4225 -1.5111 0.1487 N 0 0 0 0 0 0 -1.0409 -2.8337 0.1216 C 0 0 0 0 0 0 -2.5530 -2.7470 0.3755 C 0 0 0 0 0 0 -3.2051 -4.1152 0.3504 C 0 0 0 0 0 0 -3.7285 -4.6279 -0.8515 C 0 0 0 0 0 0 -4.3236 -5.9021 -0.8749 C 0 0 0 0 0 0 -4.4038 -6.6832 0.3048 C 0 0 0 0 0 0 -3.8806 -6.1710 1.5147 C 0 0 0 0 0 0 -3.2824 -4.8858 1.5282 C 0 0 0 0 0 0 -3.9852 -6.9755 2.6305 O 0 0 0 0 0 0 -3.5369 -6.4721 3.8789 C 0 0 0 0 0 0 -4.9714 -7.9396 0.3511 O 0 0 0 0 0 0 -5.5376 -8.4739 -0.8358 C 0 0 0 0 0 0 4.0662 6.3977 -0.8939 H 0 0 0 0 0 0 3.9107 7.8670 0.0651 H 0 0 0 0 0 0 4.3089 6.3456 0.8591 H 0 0 0 0 0 0 1.6521 8.5166 0.4227 H 0 0 0 0 0 0 -0.7829 7.9926 0.7472 H 0 0 0 0 0 0 -1.5096 5.6505 0.7512 H 0 0 0 0 0 0 -0.5885 0.9253 0.3908 H 0 0 0 0 0 0 4.8409 3.0945 0.1578 H 0 0 0 0 0 0 5.1265 1.4445 0.5611 H 0 0 0 0 0 0 7.0095 0.8845 -0.7996 H 0 0 0 0 0 0 7.9835 0.5283 -3.0502 H 0 0 0 0 0 0 4.6183 2.4910 -4.8598 H 0 0 0 0 0 0 3.6105 2.8680 -2.6295 H 0 0 0 0 0 0 -1.0353 -0.7290 0.3185 H 0 0 0 0 0 0 -0.8534 -3.3040 -0.8459 H 0 0 0 0 0 0 -0.5734 -3.4702 0.8758 H 0 0 0 0 0 0 -2.7522 -2.2810 1.3418 H 0 0 0 0 0 0 -3.0304 -2.1158 -0.3757 H 0 0 0 0 0 0 -3.6777 -4.0513 -1.7639 H 0 0 0 0 0 0 -4.7131 -6.2614 -1.8146 H 0 0 0 0 0 0 -2.8737 -4.4757 2.4381 H 0 0 0 0 0 0 -4.0728 -5.5643 4.1591 H 0 0 0 0 0 0 -3.7239 -7.2165 4.6528 H 0 0 0 0 0 0 -2.4646 -6.2730 3.8662 H 0 0 0 0 0 0 -5.9532 -9.4587 -0.6226 H 0 0 0 0 0 0 -6.3496 -7.8477 -1.2078 H 0 0 0 0 0 0 -4.7857 -8.5963 -1.6164 H 0 0 0 0 0 0 3.6451 -0.5110 -0.4443 N 0 3 0 0 0 0 4.5817 -0.3334 -0.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 15 68 2 0 0 0 16 68 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 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 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02399770 > 91.1298 > 5.81298e-05 > 1 $$$$ ZINC02403641 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.5295 11.9293 4.8411 C 0 0 0 0 0 0 -0.3921 12.3533 3.3719 C 0 0 1 0 0 0 -1.2325 13.0135 3.1450 H 0 0 0 0 0 0 0.9150 13.1353 3.1300 C 0 0 0 0 0 0 1.0579 13.6942 1.7035 C 0 0 0 0 0 0 2.3101 14.5358 1.5503 C 0 0 0 0 0 0 2.2663 15.9235 1.7989 C 0 0 0 0 0 0 3.4313 16.7033 1.6624 C 0 0 0 0 0 0 4.6436 16.0982 1.2779 C 0 0 0 0 0 0 4.6905 14.7126 1.0300 C 0 0 0 0 0 0 3.5258 13.9323 1.1663 C 0 0 0 0 0 0 -0.4579 11.1663 2.5233 N 0 0 0 0 0 0 -1.1650 11.0372 1.3913 C 0 0 0 0 0 0 -1.8497 11.9561 0.9444 O 0 0 0 0 0 0 -1.0206 9.7343 0.6985 C 0 0 0 0 0 0 -0.9675 9.5433 -0.7140 C 0 0 0 0 0 0 -0.8208 8.1698 -1.0383 C 0 0 0 0 0 0 -0.7444 7.6678 -2.3060 N 0 0 0 0 0 0 -0.8132 8.6127 -3.2747 C 0 0 0 0 0 0 -0.7473 8.2136 -4.6261 C 0 0 0 0 0 0 -0.8107 9.1547 -5.6699 C 0 0 0 0 0 0 -0.9420 10.5207 -5.3692 C 0 0 0 0 0 0 -1.0095 10.9360 -4.0269 C 0 0 0 0 0 0 -0.9481 10.0063 -2.9682 C 0 0 0 0 0 0 -1.0181 10.4604 -1.6912 N 0 0 0 0 0 0 -0.7790 7.4980 0.1896 N 0 0 0 0 0 0 -0.9173 8.4571 1.2004 C 0 0 0 0 0 0 -0.9304 8.0956 2.5510 N 0 0 0 0 0 0 -0.6577 6.1550 0.5634 N 0 0 0 0 0 0 -0.1715 5.2977 -0.2367 C 0 0 0 0 0 0 -0.0373 3.8558 0.0606 C 0 0 0 0 0 0 -0.4716 3.3112 1.2898 C 0 0 0 0 0 0 -0.3318 1.9345 1.5472 C 0 0 0 0 0 0 0.2426 1.0884 0.5799 C 0 0 0 0 0 0 0.6831 1.6163 -0.6585 C 0 0 0 0 0 0 0.5363 2.9965 -0.9014 C 0 0 0 0 0 0 1.2554 0.8665 -1.6624 O 0 0 0 0 0 0 1.4122 -0.5290 -1.4507 C 0 0 0 0 0 0 0.2852 11.2732 5.1493 H 0 0 0 0 0 0 -0.5210 12.7982 5.5003 H 0 0 0 0 0 0 -1.4690 11.4024 5.0124 H 0 0 0 0 0 0 0.9573 13.9702 3.8310 H 0 0 0 0 0 0 1.7756 12.5059 3.3605 H 0 0 0 0 0 0 1.0886 12.8845 0.9738 H 0 0 0 0 0 0 0.1850 14.2962 1.4468 H 0 0 0 0 0 0 1.3393 16.3936 2.0943 H 0 0 0 0 0 0 3.3942 17.7662 1.8520 H 0 0 0 0 0 0 5.5367 16.6967 1.1723 H 0 0 0 0 0 0 5.6197 14.2478 0.7342 H 0 0 0 0 0 0 3.5681 12.8697 0.9747 H 0 0 0 0 0 0 0.0725 10.3502 2.7947 H 0 0 0 0 0 0 -0.6468 7.1648 -4.8629 H 0 0 0 0 0 0 -0.7590 8.8271 -6.6983 H 0 0 0 0 0 0 -0.9922 11.2512 -6.1638 H 0 0 0 0 0 0 -1.1121 11.9869 -3.7984 H 0 0 0 0 0 0 -0.9422 7.0987 2.7297 H 0 0 0 0 0 0 -1.3576 8.6510 3.2786 H 0 0 0 0 0 0 0.1988 5.5977 -1.2194 H 0 0 0 0 0 0 -0.9160 3.9487 2.0413 H 0 0 0 0 0 0 -0.6671 1.5262 2.4896 H 0 0 0 0 0 0 0.3332 0.0384 0.8125 H 0 0 0 0 0 0 0.8732 3.3940 -1.8482 H 0 0 0 0 0 0 1.8736 -0.9766 -2.3309 H 0 0 0 0 0 0 2.0622 -0.7326 -0.5987 H 0 0 0 0 0 0 0.4500 -1.0197 -1.2978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02403641 > 2_S_12_4_1_3 > 65.9114 > 6.82522e-05 > 1 > 2_S_12_4_1_3 $$$$ ZINC02403643 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.8367 1.2942 1.6100 C 0 0 0 0 0 0 -0.1666 0.8758 0.2936 C 0 0 2 0 0 0 -0.1266 -0.2160 0.2828 H 0 0 0 0 0 0 1.2761 1.4126 0.1990 C 0 0 0 0 0 0 2.0466 0.9286 -1.0419 C 0 0 0 0 0 0 3.4865 1.4044 -1.0329 C 0 0 0 0 0 0 3.8259 2.6436 -1.6150 C 0 0 0 0 0 0 5.1622 3.0887 -1.6013 C 0 0 0 0 0 0 6.1628 2.2971 -1.0050 C 0 0 0 0 0 0 5.8265 1.0598 -0.4221 C 0 0 0 0 0 0 4.4904 0.6141 -0.4356 C 0 0 0 0 0 0 -0.9763 1.3479 -0.8266 N 0 0 0 0 0 0 -1.3071 0.6450 -1.9196 C 0 0 0 0 0 0 -0.9335 -0.5153 -2.0838 O 0 0 0 0 0 0 -2.1063 1.3808 -2.9289 C 0 0 0 0 0 0 -1.9735 1.2623 -4.3440 C 0 0 0 0 0 0 -2.8906 2.1115 -5.0157 C 0 0 0 0 0 0 -3.0099 2.2194 -6.3718 N 0 0 0 0 0 0 -2.1499 1.4319 -7.0620 C 0 0 0 0 0 0 -2.1812 1.4559 -8.4721 C 0 0 0 0 0 0 -1.3076 0.6606 -9.2360 C 0 0 0 0 0 0 -0.3827 -0.1765 -8.5898 C 0 0 0 0 0 0 -0.3383 -0.2128 -7.1843 C 0 0 0 0 0 0 -1.2069 0.5772 -6.4029 C 0 0 0 0 0 0 -1.1224 0.5038 -5.0505 N 0 0 0 0 0 0 -3.6012 2.7691 -4.0041 N 0 0 0 0 0 0 -3.1205 2.2983 -2.7761 C 0 0 0 0 0 0 -3.6458 2.7563 -1.5639 N 0 0 0 0 0 0 -4.6329 3.7144 -3.9927 N 0 0 0 0 0 0 -4.8603 4.4425 -5.0074 C 0 0 0 0 0 0 -5.9472 5.4405 -5.0958 C 0 0 0 0 0 0 -6.8490 5.6475 -4.0281 C 0 0 0 0 0 0 -7.8751 6.6045 -4.1386 C 0 0 0 0 0 0 -8.0108 7.3639 -5.3160 C 0 0 0 0 0 0 -7.1165 7.1698 -6.3972 C 0 0 0 0 0 0 -6.0945 6.2080 -6.2715 C 0 0 0 0 0 0 -7.1725 7.8648 -7.5852 O 0 0 0 0 0 0 -8.1948 8.8375 -7.7455 C 0 0 0 0 0 0 -0.9035 2.3789 1.7015 H 0 0 0 0 0 0 -1.8460 0.8876 1.6844 H 0 0 0 0 0 0 -0.2748 0.9245 2.4685 H 0 0 0 0 0 0 1.2716 2.5032 0.2202 H 0 0 0 0 0 0 1.8250 1.0974 1.0876 H 0 0 0 0 0 0 2.0270 -0.1610 -1.0948 H 0 0 0 0 0 0 1.5666 1.2816 -1.9552 H 0 0 0 0 0 0 3.0627 3.2554 -2.0740 H 0 0 0 0 0 0 5.4193 4.0374 -2.0494 H 0 0 0 0 0 0 7.1878 2.6382 -0.9955 H 0 0 0 0 0 0 6.5935 0.4515 0.0348 H 0 0 0 0 0 0 4.2388 -0.3360 0.0134 H 0 0 0 0 0 0 -1.3333 2.2928 -0.7983 H 0 0 0 0 0 0 -2.8904 2.0973 -8.9740 H 0 0 0 0 0 0 -1.3490 0.6939 -10.3152 H 0 0 0 0 0 0 0.2920 -0.7916 -9.1676 H 0 0 0 0 0 0 0.3727 -0.8586 -6.6898 H 0 0 0 0 0 0 -3.6035 2.2359 -0.6993 H 0 0 0 0 0 0 -4.4562 3.3583 -1.6462 H 0 0 0 0 0 0 -4.2301 4.3737 -5.8968 H 0 0 0 0 0 0 -6.7579 5.0704 -3.1185 H 0 0 0 0 0 0 -8.5608 6.7560 -3.3176 H 0 0 0 0 0 0 -8.8095 8.0882 -5.3646 H 0 0 0 0 0 0 -5.4155 6.0632 -7.0997 H 0 0 0 0 0 0 -9.1866 8.3884 -7.6785 H 0 0 0 0 0 0 -8.1069 9.6340 -7.0053 H 0 0 0 0 0 0 -8.1060 9.2934 -8.7315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02403643 > 2_R_12_4_1_3 > 65.9114 > 5.24912e-05 > 1 > 2_R_12_4_1_3 $$$$ ZINC02406145 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.2970 13.1830 0.6670 H 0 0 0 0 0 0 5.0485 12.5390 0.4609 N 0 0 0 0 0 0 6.1639 13.1881 0.4153 C 0 0 0 0 0 0 7.4974 12.6316 0.1565 C 0 0 0 0 0 0 7.7219 11.3132 -0.1073 C 0 0 0 0 0 0 6.7806 10.1989 -0.3093 C 0 0 0 0 0 0 5.8445 10.2085 -1.3640 C 0 0 0 0 0 0 4.9900 9.1085 -1.5688 C 0 0 0 0 0 0 5.0614 7.9744 -0.7368 C 0 0 0 0 0 0 6.0157 7.9577 0.3106 C 0 0 0 0 0 0 6.8700 9.0593 0.5142 C 0 0 0 0 0 0 4.1872 6.9448 -1.0098 O 0 0 0 0 0 0 4.2058 5.8038 -0.1646 C 0 0 0 0 0 0 3.1351 4.8206 -0.6492 C 0 0 0 0 0 0 3.0744 3.5491 0.2038 C 0 0 0 0 0 0 2.0614 2.7018 -0.3189 O 0 0 0 0 0 0 1.8344 1.4932 0.3030 C 0 0 0 0 0 0 0.8230 0.6776 -0.2416 C 0 0 0 0 0 0 0.5199 -0.5747 0.3264 C 0 0 0 0 0 0 1.2300 -1.0281 1.4554 C 0 0 0 0 0 0 2.2452 -0.2220 2.0075 C 0 0 0 0 0 0 2.5468 1.0305 1.4377 C 0 0 0 0 0 0 0.9087 -2.3759 2.0670 C 0 0 0 0 0 0 8.6919 13.5218 0.1906 C 0 0 0 0 0 0 9.8329 13.0973 0.0060 O 0 0 0 0 0 0 8.5137 14.8883 0.4374 N 0 0 0 0 0 0 7.3189 15.3413 0.6434 C 0 0 0 0 0 0 6.1683 14.5650 0.6429 N 0 0 0 0 0 0 5.0175 15.2098 0.8805 N 0 0 0 0 0 0 5.1555 16.4729 1.0740 C 0 0 0 0 0 0 6.8363 17.0384 0.9776 S 0 0 0 0 0 0 3.9800 17.3278 1.3485 C 0 0 0 0 0 0 4.1501 18.7111 1.5565 C 0 0 0 0 0 0 3.0068 19.4883 1.8146 C 0 0 0 0 0 0 1.7515 18.8549 1.8536 C 0 0 0 0 0 0 1.5877 17.5325 1.6549 N 0 0 0 0 0 0 2.6798 16.7813 1.4068 C 0 0 0 0 0 0 8.7398 10.9939 -0.2770 H 0 0 0 0 0 0 5.7702 11.0702 -2.0103 H 0 0 0 0 0 0 4.2685 9.1354 -2.3716 H 0 0 0 0 0 0 6.1153 7.1120 0.9723 H 0 0 0 0 0 0 7.5947 9.0299 1.3144 H 0 0 0 0 0 0 3.9999 6.0952 0.8667 H 0 0 0 0 0 0 5.1867 5.3268 -0.1975 H 0 0 0 0 0 0 3.3334 4.5518 -1.6872 H 0 0 0 0 0 0 2.1614 5.3112 -0.6383 H 0 0 0 0 0 0 2.8503 3.8101 1.2394 H 0 0 0 0 0 0 4.0401 3.0415 0.1786 H 0 0 0 0 0 0 0.2743 1.0196 -1.1068 H 0 0 0 0 0 0 -0.2590 -1.1825 -0.1104 H 0 0 0 0 0 0 2.7988 -0.5605 2.8713 H 0 0 0 0 0 0 3.3306 1.6167 1.8912 H 0 0 0 0 0 0 1.5173 -3.1532 1.6045 H 0 0 0 0 0 0 1.1079 -2.3750 3.1391 H 0 0 0 0 0 0 -0.1417 -2.6292 1.9211 H 0 0 0 0 0 0 5.1211 19.1829 1.5233 H 0 0 0 0 0 0 3.0851 20.5528 1.9806 H 0 0 0 0 0 0 0.8556 19.4256 2.0495 H 0 0 0 0 0 0 2.4932 15.7280 1.2549 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 28 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 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 13 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 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 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 M END > ZINC02406145 > 18.8669 > 8.21396e-05 > 1 $$$$ ZINC02409569 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -5.2715 -3.0625 1.2893 H 0 0 0 0 0 0 -4.7318 -2.2197 1.1405 N 0 0 0 0 0 0 -5.4848 -1.3354 0.5698 C 0 0 0 0 0 0 -5.0785 0.0202 0.1916 C 0 0 0 0 0 0 -3.7989 0.3924 0.4796 C 0 0 0 0 0 0 -3.1009 1.6863 0.3532 C 0 0 0 0 0 0 -3.5703 2.9328 0.6714 C 0 0 0 0 0 0 -2.5827 3.8743 0.4057 N 0 0 0 0 0 0 -1.4514 3.2287 -0.0848 C 0 0 0 0 0 0 -1.7579 1.8356 -0.1176 C 0 0 0 0 0 0 -0.7523 0.9536 -0.5783 C 0 0 0 0 0 0 0.5062 1.4360 -0.9932 C 0 0 0 0 0 0 0.7843 2.8158 -0.9571 C 0 0 0 0 0 0 -0.1973 3.7157 -0.5018 C 0 0 0 0 0 0 -2.7325 5.3028 0.6091 C 0 0 0 0 0 0 -3.3033 5.9911 -0.6390 C 0 0 0 0 0 0 -3.4725 7.5024 -0.4507 C 0 0 0 0 0 0 -3.9999 8.0491 -1.6501 O 0 0 0 0 0 0 -4.2326 9.4062 -1.7036 C 0 0 0 0 0 0 -3.9805 10.3039 -0.6361 C 0 0 0 0 0 0 -4.2490 11.6788 -0.7838 C 0 0 0 0 0 0 -4.7712 12.1731 -1.9935 C 0 0 0 0 0 0 -5.0279 11.2899 -3.0605 C 0 0 0 0 0 0 -4.7558 9.9145 -2.9095 C 0 0 0 0 0 0 -5.5870 11.8149 -4.3667 C 0 0 0 0 0 0 -6.0490 0.9174 -0.5029 C 0 0 0 0 0 0 -5.7435 2.0164 -0.9586 O 0 0 0 0 0 0 -7.3686 0.4776 -0.6726 N 0 0 0 0 0 0 -7.6884 -0.7225 -0.3079 C 0 0 0 0 0 0 -6.8137 -1.6308 0.2709 N 0 0 0 0 0 0 -7.3169 -2.8359 0.5690 N 0 0 0 0 0 0 -8.5613 -2.9685 0.2757 C 0 0 0 0 0 0 -9.2916 -1.5192 -0.4471 S 0 0 0 0 0 0 -9.2688 -4.2400 0.5421 C 0 0 0 0 0 0 -10.6289 -4.3729 0.1986 C 0 0 0 0 0 0 -11.2641 -5.5983 0.4688 C 0 0 0 0 0 0 -10.5187 -6.6309 1.0659 C 0 0 0 0 0 0 -9.2182 -6.5048 1.3947 N 0 0 0 0 0 0 -8.6030 -5.3327 1.1381 C 0 0 0 0 0 0 -3.1659 -0.3372 0.9657 H 0 0 0 0 0 0 -4.5339 3.2292 1.0603 H 0 0 0 0 0 0 -0.9619 -0.1050 -0.6131 H 0 0 0 0 0 0 1.2594 0.7438 -1.3434 H 0 0 0 0 0 0 1.7492 3.1820 -1.2795 H 0 0 0 0 0 0 0.0083 4.7742 -0.4750 H 0 0 0 0 0 0 -3.3860 5.4662 1.4670 H 0 0 0 0 0 0 -1.7619 5.7251 0.8717 H 0 0 0 0 0 0 -2.6482 5.8065 -1.4914 H 0 0 0 0 0 0 -4.2680 5.5497 -0.8934 H 0 0 0 0 0 0 -4.1498 7.6972 0.3824 H 0 0 0 0 0 0 -2.5068 7.9562 -0.2222 H 0 0 0 0 0 0 -3.5806 9.9642 0.3064 H 0 0 0 0 0 0 -4.0529 12.3564 0.0341 H 0 0 0 0 0 0 -4.9723 13.2297 -2.0978 H 0 0 0 0 0 0 -4.9473 9.2325 -3.7252 H 0 0 0 0 0 0 -4.7747 12.0716 -5.0469 H 0 0 0 0 0 0 -6.2156 11.0658 -4.8492 H 0 0 0 0 0 0 -6.1932 12.7062 -4.2022 H 0 0 0 0 0 0 -11.1878 -3.5706 -0.2599 H 0 0 0 0 0 0 -12.3053 -5.7495 0.2240 H 0 0 0 0 0 0 -10.9794 -7.5830 1.2852 H 0 0 0 0 0 0 -7.5614 -5.2843 1.4210 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 30 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 40 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 41 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 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 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 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 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 M END > ZINC02409569 > 30.8132 > 8.33489e-05 > 1 $$$$ ZINC02417722 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -0.3403 3.3319 -1.6399 H 0 0 0 0 0 0 0.1040 3.8518 -0.8945 N 0 0 0 0 0 0 1.1963 3.2503 -0.5591 C 0 0 0 0 0 0 2.1684 3.6697 0.4603 C 0 0 0 0 0 0 2.0426 4.7937 1.2260 C 0 0 0 0 0 0 0.9609 5.7860 1.3882 C 0 0 0 0 0 0 -0.3896 5.5706 1.4417 C 0 0 0 0 0 0 -1.0436 6.7848 1.6150 N 0 0 0 0 0 0 -0.1023 7.8071 1.6803 C 0 0 0 0 0 0 1.1784 7.1925 1.5443 C 0 0 0 0 0 0 2.3159 8.0334 1.5841 C 0 0 0 0 0 0 2.1870 9.4278 1.7503 C 0 0 0 0 0 0 0.9126 10.0123 1.8780 C 0 0 0 0 0 0 -0.2362 9.2000 1.8424 C 0 0 0 0 0 0 -2.4838 6.9356 1.6974 C 0 0 0 0 0 0 -3.1129 7.0728 0.3034 C 0 0 0 0 0 0 -4.6370 7.2202 0.3586 C 0 0 0 0 0 0 -5.1273 7.3378 -0.9688 O 0 0 0 0 0 0 -6.4853 7.4792 -1.1542 C 0 0 0 0 0 0 -7.4368 7.5180 -0.1044 C 0 0 0 0 0 0 -8.8084 7.6656 -0.3898 C 0 0 0 0 0 0 -9.2493 7.7778 -1.7235 C 0 0 0 0 0 0 -8.3081 7.7373 -2.7712 C 0 0 0 0 0 0 -6.9377 7.5899 -2.4838 C 0 0 0 0 0 0 -10.7262 7.9324 -2.0295 C 0 0 0 0 0 0 -11.4190 6.5775 -2.2094 C 0 0 0 0 0 0 3.4040 2.8604 0.6759 C 0 0 0 0 0 0 4.2626 3.1748 1.5009 O 0 0 0 0 0 0 3.5997 1.6988 -0.0797 N 0 0 0 0 0 0 2.7118 1.3609 -0.9573 C 0 0 0 0 0 0 1.5497 2.0720 -1.2193 N 0 0 0 0 0 0 0.7478 1.5668 -2.1679 N 0 0 0 0 0 0 1.1843 0.4816 -2.7002 C 0 0 0 0 0 0 2.7379 -0.0707 -2.0413 S 0 0 0 0 0 0 0.4146 -0.2018 -3.7625 C 0 0 0 0 0 0 0.9222 -1.3759 -4.3536 C 0 0 0 0 0 0 0.1592 -1.9950 -5.3598 C 0 0 0 0 0 0 -1.0694 -1.4187 -5.7298 C 0 0 0 0 0 0 -1.5556 -0.2962 -5.1653 N 0 0 0 0 0 0 -0.8288 0.3030 -4.2004 C 0 0 0 0 0 0 2.8370 5.0093 1.9255 H 0 0 0 0 0 0 -0.9399 4.6453 1.3528 H 0 0 0 0 0 0 3.2957 7.5934 1.4793 H 0 0 0 0 0 0 3.0699 10.0515 1.7752 H 0 0 0 0 0 0 0.8173 11.0822 2.0009 H 0 0 0 0 0 0 -1.2156 9.6419 1.9349 H 0 0 0 0 0 0 -2.8940 6.0687 2.2168 H 0 0 0 0 0 0 -2.7145 7.8062 2.3122 H 0 0 0 0 0 0 -2.6854 7.9361 -0.2081 H 0 0 0 0 0 0 -2.8568 6.2018 -0.3014 H 0 0 0 0 0 0 -5.0745 6.3473 0.8459 H 0 0 0 0 0 0 -4.9013 8.1062 0.9381 H 0 0 0 0 0 0 -7.1413 7.4358 0.9298 H 0 0 0 0 0 0 -9.5217 7.6904 0.4210 H 0 0 0 0 0 0 -8.6317 7.8172 -3.7987 H 0 0 0 0 0 0 -6.2214 7.5600 -3.2917 H 0 0 0 0 0 0 -11.2043 8.4915 -1.2242 H 0 0 0 0 0 0 -10.8460 8.5345 -2.9312 H 0 0 0 0 0 0 -11.3362 5.9712 -1.3069 H 0 0 0 0 0 0 -12.4788 6.7069 -2.4290 H 0 0 0 0 0 0 -10.9738 6.0152 -3.0307 H 0 0 0 0 0 0 1.8679 -1.8062 -4.0587 H 0 0 0 0 0 0 0.5054 -2.8967 -5.8434 H 0 0 0 0 0 0 -1.6774 -1.8714 -6.4993 H 0 0 0 0 0 0 -1.2636 1.1989 -3.7812 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 31 1 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 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 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 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 17 51 1 0 0 0 17 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 M END > ZINC02417722 > 30.171 > 0.000107084 > 1 $$$$ ZINC02417723 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 4.6199 -12.0775 4.3230 H 0 0 0 0 0 0 4.4714 -11.3983 3.5877 N 0 0 0 0 0 0 4.0699 -10.2882 4.1179 C 0 0 0 0 0 0 3.7511 -9.0575 3.3903 C 0 0 0 0 0 0 3.9054 -9.0744 2.0357 C 0 0 0 0 0 0 3.7943 -8.0082 1.0217 C 0 0 0 0 0 0 4.2650 -6.7241 1.0925 C 0 0 0 0 0 0 3.9523 -6.0574 -0.0865 N 0 0 0 0 0 0 3.2753 -6.9240 -0.9397 C 0 0 0 0 0 0 3.1724 -8.1724 -0.2565 C 0 0 0 0 0 0 2.5221 -9.2351 -0.9268 C 0 0 0 0 0 0 1.9922 -9.0640 -2.2224 C 0 0 0 0 0 0 2.1008 -7.8212 -2.8751 C 0 0 0 0 0 0 2.7441 -6.7471 -2.2321 C 0 0 0 0 0 0 4.2838 -4.6719 -0.3603 C 0 0 0 0 0 0 3.1752 -3.7237 0.1190 C 0 0 0 0 0 0 3.5007 -2.2523 -0.1581 C 0 0 0 0 0 0 2.4243 -1.4563 0.3145 O 0 0 0 0 0 0 2.5071 -0.0891 0.1649 C 0 0 0 0 0 0 1.4223 0.6703 0.6461 C 0 0 0 0 0 0 1.4179 2.0741 0.5370 C 0 0 0 0 0 0 2.5063 2.7397 -0.0606 C 0 0 0 0 0 0 3.5979 1.9905 -0.5430 C 0 0 0 0 0 0 3.6006 0.5861 -0.4330 C 0 0 0 0 0 0 2.5066 4.2515 -0.1760 C 0 0 0 0 0 0 3.1454 4.9193 1.0463 C 0 0 0 0 0 0 3.2554 -7.8633 4.1368 C 0 0 0 0 0 0 2.8526 -6.8428 3.5845 O 0 0 0 0 0 0 3.2176 -7.9135 5.5367 N 0 0 0 0 0 0 3.5243 -9.0170 6.1397 C 0 0 0 0 0 0 3.9168 -10.1835 5.4992 N 0 0 0 0 0 0 4.1802 -11.2355 6.2854 N 0 0 0 0 0 0 4.0347 -10.9981 7.5403 C 0 0 0 0 0 0 3.5241 -9.3365 7.9067 S 0 0 0 0 0 0 4.2870 -12.0557 8.5433 C 0 0 0 0 0 0 4.1048 -11.7827 9.9136 C 0 0 0 0 0 0 4.3554 -12.8159 10.8344 C 0 0 0 0 0 0 4.7741 -14.0684 10.3503 C 0 0 0 0 0 0 4.9485 -14.3304 9.0403 N 0 0 0 0 0 0 4.7096 -13.3444 8.1520 C 0 0 0 0 0 0 4.2501 -9.9951 1.5856 H 0 0 0 0 0 0 4.7932 -6.2255 1.8925 H 0 0 0 0 0 0 2.4313 -10.1888 -0.4291 H 0 0 0 0 0 0 1.4976 -9.8896 -2.7152 H 0 0 0 0 0 0 1.6899 -7.6930 -3.8669 H 0 0 0 0 0 0 2.8276 -5.7916 -2.7253 H 0 0 0 0 0 0 4.4539 -4.5552 -1.4313 H 0 0 0 0 0 0 5.2275 -4.4352 0.1329 H 0 0 0 0 0 0 3.0112 -3.8611 1.1887 H 0 0 0 0 0 0 2.2351 -3.9820 -0.3702 H 0 0 0 0 0 0 3.6396 -2.1006 -1.2297 H 0 0 0 0 0 0 4.4256 -1.9764 0.3511 H 0 0 0 0 0 0 0.5845 0.1663 1.1051 H 0 0 0 0 0 0 0.5764 2.6354 0.9159 H 0 0 0 0 0 0 4.4400 2.4909 -0.9985 H 0 0 0 0 0 0 4.4554 0.0504 -0.8150 H 0 0 0 0 0 0 3.0400 4.5435 -1.0815 H 0 0 0 0 0 0 1.4815 4.6034 -0.2993 H 0 0 0 0 0 0 4.1815 4.6030 1.1700 H 0 0 0 0 0 0 3.1369 6.0048 0.9473 H 0 0 0 0 0 0 2.6074 4.6629 1.9594 H 0 0 0 0 0 0 3.7824 -10.8155 10.2699 H 0 0 0 0 0 0 4.2301 -12.6561 11.8954 H 0 0 0 0 0 0 4.9740 -14.8809 11.0334 H 0 0 0 0 0 0 4.8646 -13.6068 7.1155 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 31 1 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 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 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 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 17 51 1 0 0 0 17 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 M END > ZINC02417723 > 28.0892 > 5.83791e-05 > 1 $$$$ ZINC02418675 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.7079 -0.5509 -0.6209 H 0 0 0 0 0 0 -1.7439 -0.7788 -0.4189 N 0 0 0 0 0 0 -1.6067 -2.0627 -0.3956 C 0 0 0 0 0 0 -0.3687 -2.8123 -0.1499 C 0 0 0 0 0 0 0.8268 -2.2173 0.1240 C 0 0 0 0 0 0 1.1676 -0.8028 0.3506 C 0 0 0 0 0 0 0.6058 -0.0725 1.4183 C 0 0 0 0 0 0 0.9864 1.2637 1.6463 C 0 0 0 0 0 0 1.9426 1.8918 0.8250 C 0 0 0 0 0 0 2.5209 1.1510 -0.2355 C 0 0 0 0 0 0 2.1389 -0.1859 -0.4624 C 0 0 0 0 0 0 2.2549 3.2010 1.1207 O 0 0 0 0 0 0 3.1853 3.8761 0.2869 C 0 0 0 0 0 0 3.3438 5.3125 0.7966 C 0 0 0 0 0 0 4.3323 6.1289 -0.0427 C 0 0 0 0 0 0 4.4156 7.4376 0.5028 O 0 0 0 0 0 0 5.2557 8.3464 -0.1031 C 0 0 0 0 0 0 6.0495 8.0662 -1.2435 C 0 0 0 0 0 0 6.8810 9.0603 -1.7957 C 0 0 0 0 0 0 6.9314 10.3456 -1.2205 C 0 0 0 0 0 0 6.1464 10.6291 -0.0854 C 0 0 0 0 0 0 5.3159 9.6342 0.4651 C 0 0 0 0 0 0 7.8300 11.4133 -1.8133 C 0 0 0 0 0 0 9.2329 11.3881 -1.1974 C 0 0 0 0 0 0 -0.3790 -4.3011 -0.2099 C 0 0 0 0 0 0 0.6387 -4.9726 -0.0371 O 0 0 0 0 0 0 -1.5858 -4.9622 -0.4681 N 0 0 0 0 0 0 -2.6582 -4.2640 -0.6618 C 0 0 0 0 0 0 -2.7138 -2.8773 -0.6372 N 0 0 0 0 0 0 -3.9148 -2.3276 -0.8652 N 0 0 0 0 0 0 -4.8510 -3.1830 -1.0734 C 0 0 0 0 0 0 -4.3118 -4.8738 -1.0064 S 0 0 0 0 0 0 -6.2360 -2.7371 -1.3400 C 0 0 0 0 0 0 -7.2501 -3.6894 -1.5644 C 0 0 0 0 0 0 -8.5535 -3.2237 -1.8142 C 0 0 0 0 0 0 -8.7862 -1.8366 -1.8291 C 0 0 0 0 0 0 -7.8173 -0.9253 -1.6148 N 0 0 0 0 0 0 -6.5653 -1.3649 -1.3744 C 0 0 0 0 0 0 1.6868 -2.8515 0.2827 H 0 0 0 0 0 0 -0.1325 -0.5339 2.0568 H 0 0 0 0 0 0 0.5377 1.8151 2.4589 H 0 0 0 0 0 0 3.2613 1.5828 -0.8900 H 0 0 0 0 0 0 2.5914 -0.7386 -1.2724 H 0 0 0 0 0 0 4.1504 3.3676 0.3108 H 0 0 0 0 0 0 2.8283 3.8875 -0.7443 H 0 0 0 0 0 0 2.3719 5.8069 0.7945 H 0 0 0 0 0 0 3.6781 5.2938 1.8342 H 0 0 0 0 0 0 5.3131 5.6508 -0.0261 H 0 0 0 0 0 0 3.9891 6.1730 -1.0776 H 0 0 0 0 0 0 6.0403 7.0958 -1.7145 H 0 0 0 0 0 0 7.4824 8.8305 -2.6631 H 0 0 0 0 0 0 6.1785 11.6084 0.3694 H 0 0 0 0 0 0 4.7167 9.8586 1.3353 H 0 0 0 0 0 0 7.8943 11.2713 -2.8929 H 0 0 0 0 0 0 7.3742 12.3926 -1.6614 H 0 0 0 0 0 0 9.7180 10.4260 -1.3646 H 0 0 0 0 0 0 9.8650 12.1614 -1.6340 H 0 0 0 0 0 0 9.1920 11.5582 -0.1211 H 0 0 0 0 0 0 -7.0556 -4.7516 -1.5497 H 0 0 0 0 0 0 -9.3650 -3.9141 -1.9921 H 0 0 0 0 0 0 -9.7765 -1.4491 -2.0182 H 0 0 0 0 0 0 -5.8269 -0.5937 -1.2093 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 29 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 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 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 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 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 23 1 0 0 0 21 22 1 0 0 0 21 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 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC02418675 > 17.7883 > 9.64067e-05 > 1 $$$$ ZINC02418676 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.1087 3.0621 -10.3368 H 0 0 0 0 0 0 -4.6040 2.8511 -9.4854 N 0 0 0 0 0 0 -4.8630 3.7649 -8.6069 C 0 0 0 0 0 0 -4.3292 3.8162 -7.2454 C 0 0 0 0 0 0 -3.4909 2.8143 -6.8602 C 0 0 0 0 0 0 -2.8815 2.5361 -5.5493 C 0 0 0 0 0 0 -1.4811 2.4252 -5.4481 C 0 0 0 0 0 0 -0.8777 2.1276 -4.2113 C 0 0 0 0 0 0 -1.6586 1.9239 -3.0570 C 0 0 0 0 0 0 -3.0684 2.0158 -3.1638 C 0 0 0 0 0 0 -3.6711 2.3117 -4.4019 C 0 0 0 0 0 0 -0.9833 1.6401 -1.8900 O 0 0 0 0 0 0 -1.7392 1.4621 -0.7009 C 0 0 0 0 0 0 -0.7720 1.1841 0.4546 C 0 0 0 0 0 0 -1.4944 0.9778 1.7902 C 0 0 0 0 0 0 -0.5231 0.7257 2.7952 O 0 0 0 0 0 0 -0.9576 0.5092 4.0849 C 0 0 0 0 0 0 -2.3175 0.5216 4.4842 C 0 0 0 0 0 0 -2.6684 0.2894 5.8286 C 0 0 0 0 0 0 -1.6701 0.0408 6.7915 C 0 0 0 0 0 0 -0.3165 0.0298 6.4008 C 0 0 0 0 0 0 0.0322 0.2620 5.0565 C 0 0 0 0 0 0 -2.0489 -0.2046 8.2390 C 0 0 0 0 0 0 -2.1082 1.0977 9.0444 C 0 0 0 0 0 0 -4.6914 4.9505 -6.3452 C 0 0 0 0 0 0 -4.2095 5.0993 -5.2246 O 0 0 0 0 0 0 -5.6083 5.9055 -6.8052 N 0 0 0 0 0 0 -6.0653 5.8156 -8.0132 C 0 0 0 0 0 0 -5.7241 4.8167 -8.9142 N 0 0 0 0 0 0 -6.2872 4.8901 -10.1272 N 0 0 0 0 0 0 -7.0792 5.8917 -10.2747 C 0 0 0 0 0 0 -7.2227 6.9180 -8.8315 S 0 0 0 0 0 0 -7.7820 6.1166 -11.5568 C 0 0 0 0 0 0 -8.6354 7.2280 -11.7051 C 0 0 0 0 0 0 -9.2844 7.4052 -12.9402 C 0 0 0 0 0 0 -9.0546 6.4715 -13.9668 C 0 0 0 0 0 0 -8.2387 5.4086 -13.8259 N 0 0 0 0 0 0 -7.6132 5.2328 -12.6444 C 0 0 0 0 0 0 -3.2684 2.0357 -7.5767 H 0 0 0 0 0 0 -0.8623 2.5745 -6.3209 H 0 0 0 0 0 0 0.1977 2.0539 -4.1449 H 0 0 0 0 0 0 -3.7126 1.8625 -2.3124 H 0 0 0 0 0 0 -4.7473 2.3732 -4.4684 H 0 0 0 0 0 0 -2.4285 0.6238 -0.8148 H 0 0 0 0 0 0 -2.3220 2.3595 -0.4867 H 0 0 0 0 0 0 -0.1768 0.3000 0.2242 H 0 0 0 0 0 0 -0.0699 2.0132 0.5468 H 0 0 0 0 0 0 -2.0715 1.8700 2.0390 H 0 0 0 0 0 0 -2.1825 0.1346 1.7111 H 0 0 0 0 0 0 -3.1124 0.7078 3.7792 H 0 0 0 0 0 0 -3.7090 0.3052 6.1182 H 0 0 0 0 0 0 0.4600 -0.1543 7.1288 H 0 0 0 0 0 0 1.0719 0.2520 4.7640 H 0 0 0 0 0 0 -3.0141 -0.7111 8.2779 H 0 0 0 0 0 0 -1.3277 -0.8882 8.6891 H 0 0 0 0 0 0 -1.1428 1.6046 9.0422 H 0 0 0 0 0 0 -2.8459 1.7840 8.6276 H 0 0 0 0 0 0 -2.3810 0.9033 10.0816 H 0 0 0 0 0 0 -8.8015 7.9366 -10.9073 H 0 0 0 0 0 0 -9.9483 8.2416 -13.1033 H 0 0 0 0 0 0 -9.5389 6.5815 -14.9260 H 0 0 0 0 0 0 -6.9711 4.3659 -12.5844 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 29 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 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 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 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 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 23 1 0 0 0 21 22 1 0 0 0 21 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 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC02418676 > 14.9732 > 7.0125e-05 > 1 $$$$ ZINC02425818 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 1.3544 5.3646 -4.1427 H 0 0 0 0 0 0 1.6613 5.9665 -3.3899 N 0 0 0 0 0 0 2.0451 7.0948 -3.8868 C 0 0 0 0 0 0 2.5414 8.2688 -3.1549 C 0 0 0 0 0 0 2.6751 8.3278 -1.7969 C 0 0 0 0 0 0 2.5266 7.3221 -0.7258 C 0 0 0 0 0 0 2.9187 6.0109 -0.7304 C 0 0 0 0 0 0 2.5957 5.4288 0.4898 N 0 0 0 0 0 0 1.9873 6.3788 1.3040 C 0 0 0 0 0 0 1.9394 7.5907 0.5521 C 0 0 0 0 0 0 1.3621 8.7240 1.1727 C 0 0 0 0 0 0 0.8514 8.6562 2.4854 C 0 0 0 0 0 0 0.9057 7.4481 3.2062 C 0 0 0 0 0 0 1.4747 6.3052 2.6141 C 0 0 0 0 0 0 2.8512 4.0421 0.8295 C 0 0 0 0 0 0 1.7059 3.1314 0.3643 C 0 0 0 0 0 0 1.9553 1.6568 0.6975 C 0 0 0 0 0 0 0.8517 0.8957 0.2300 O 0 0 0 0 0 0 0.8689 -0.4685 0.4243 C 0 0 0 0 0 0 1.9173 -1.1719 1.0652 C 0 0 0 0 0 0 1.8466 -2.5695 1.2182 C 0 0 0 0 0 0 0.7335 -3.2883 0.7368 C 0 0 0 0 0 0 -0.3185 -2.5942 0.0953 C 0 0 0 0 0 0 -0.2398 -1.1934 -0.0539 C 0 0 0 0 0 0 -1.5340 -3.3324 -0.4365 C 0 0 0 0 0 0 0.6835 -4.7949 0.9156 C 0 0 0 0 0 0 2.8975 9.5081 -3.9067 C 0 0 0 0 0 0 3.2982 10.5281 -3.3447 O 0 0 0 0 0 0 2.7786 9.5187 -5.3011 N 0 0 0 0 0 0 2.3494 8.4585 -5.9049 C 0 0 0 0 0 0 1.9876 7.2796 -5.2694 N 0 0 0 0 0 0 1.5630 6.2855 -6.0630 N 0 0 0 0 0 0 1.5554 6.5802 -7.3140 C 0 0 0 0 0 0 2.1104 8.2289 -7.6699 S 0 0 0 0 0 0 1.1137 5.5906 -8.3207 C 0 0 0 0 0 0 1.0924 5.9385 -9.6860 C 0 0 0 0 0 0 0.6662 4.9685 -10.6109 C 0 0 0 0 0 0 0.2822 3.7016 -10.1356 C 0 0 0 0 0 0 0.3024 3.3679 -8.8305 N 0 0 0 0 0 0 0.7093 4.2934 -7.9382 C 0 0 0 0 0 0 3.0279 9.2565 -1.3727 H 0 0 0 0 0 0 3.3897 5.4393 -1.5167 H 0 0 0 0 0 0 1.3102 9.6515 0.6234 H 0 0 0 0 0 0 0.4123 9.5341 2.9388 H 0 0 0 0 0 0 0.5092 7.3986 4.2108 H 0 0 0 0 0 0 1.5151 5.3754 3.1590 H 0 0 0 0 0 0 2.9945 3.9616 1.9076 H 0 0 0 0 0 0 3.7909 3.7392 0.3660 H 0 0 0 0 0 0 1.5667 3.2388 -0.7124 H 0 0 0 0 0 0 0.7716 3.4525 0.8266 H 0 0 0 0 0 0 2.0669 1.5360 1.7763 H 0 0 0 0 0 0 2.8755 1.3206 0.2169 H 0 0 0 0 0 0 2.7877 -0.6637 1.4493 H 0 0 0 0 0 0 2.6572 -3.0866 1.7103 H 0 0 0 0 0 0 -1.0386 -0.6548 -0.5424 H 0 0 0 0 0 0 -1.2376 -4.0640 -1.1882 H 0 0 0 0 0 0 -2.0488 -3.8519 0.3717 H 0 0 0 0 0 0 -2.2448 -2.6473 -0.8992 H 0 0 0 0 0 0 0.6242 -5.2921 -0.0527 H 0 0 0 0 0 0 1.5717 -5.1654 1.4278 H 0 0 0 0 0 0 -0.1867 -5.0800 1.5070 H 0 0 0 0 0 0 1.3900 6.9162 -10.0355 H 0 0 0 0 0 0 0.6320 5.1870 -11.6682 H 0 0 0 0 0 0 -0.0495 2.9363 -10.8219 H 0 0 0 0 0 0 0.7066 3.9747 -6.9058 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 31 1 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 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 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 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 17 51 1 0 0 0 17 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 26 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 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 M END > ZINC02425818 > 29.9432 > 7.375e-05 > 1 $$$$ ZINC02425819 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 2.9558 9.0967 -4.4258 H 0 0 0 0 0 0 2.7541 8.4441 -3.6793 N 0 0 0 0 0 0 2.2353 7.3732 -4.1878 C 0 0 0 0 0 0 1.8096 6.1885 -3.4389 C 0 0 0 0 0 0 1.9895 6.2054 -2.0875 C 0 0 0 0 0 0 1.7921 5.1670 -1.0578 C 0 0 0 0 0 0 2.1321 3.8419 -1.1198 C 0 0 0 0 0 0 1.7770 3.2229 0.0731 N 0 0 0 0 0 0 1.2048 4.1620 0.9263 C 0 0 0 0 0 0 1.2131 5.4066 0.2287 C 0 0 0 0 0 0 0.6836 6.5360 0.8960 C 0 0 0 0 0 0 0.1633 6.4330 2.2027 C 0 0 0 0 0 0 0.1606 5.1930 2.8697 C 0 0 0 0 0 0 0.6826 4.0533 2.2299 C 0 0 0 0 0 0 1.9753 1.8147 0.3596 C 0 0 0 0 0 0 0.7690 0.9755 -0.0857 C 0 0 0 0 0 0 0.9530 -0.5176 0.2054 C 0 0 0 0 0 0 -0.2063 -1.2084 -0.2354 O 0 0 0 0 0 0 -0.2563 -2.5753 -0.0677 C 0 0 0 0 0 0 0.7761 -3.3477 0.5172 C 0 0 0 0 0 0 0.6348 -4.7423 0.6468 C 0 0 0 0 0 0 -0.5340 -5.3896 0.1971 C 0 0 0 0 0 0 -1.5706 -4.6263 -0.3886 C 0 0 0 0 0 0 -1.4209 -3.2290 -0.5147 C 0 0 0 0 0 0 -2.8445 -5.2863 -0.8849 C 0 0 0 0 0 0 -0.6598 -6.8947 0.3496 C 0 0 0 0 0 0 1.1847 5.0410 -4.1611 C 0 0 0 0 0 0 0.6928 4.0719 -3.5887 O 0 0 0 0 0 0 1.1268 5.0786 -5.5608 N 0 0 0 0 0 0 1.5303 6.1392 -6.1833 C 0 0 0 0 0 0 2.0477 7.2683 -5.5649 N 0 0 0 0 0 0 2.3996 8.2800 -6.3693 N 0 0 0 0 0 0 2.2089 8.0438 -7.6183 C 0 0 0 0 0 0 1.5299 6.4368 -7.9541 S 0 0 0 0 0 0 2.5464 9.0596 -8.6392 C 0 0 0 0 0 0 2.3149 8.7897 -10.0027 C 0 0 0 0 0 0 2.6498 9.7823 -10.9412 C 0 0 0 0 0 0 3.1973 10.9933 -10.4806 C 0 0 0 0 0 0 3.4190 11.2524 -9.1771 N 0 0 0 0 0 0 3.0999 10.3051 -8.2720 C 0 0 0 0 0 0 2.4317 7.0925 -1.6554 H 0 0 0 0 0 0 2.5936 3.2842 -1.9221 H 0 0 0 0 0 0 0.6783 7.4883 0.3874 H 0 0 0 0 0 0 -0.2382 7.3091 2.6930 H 0 0 0 0 0 0 -0.2426 5.1174 3.8700 H 0 0 0 0 0 0 0.6803 3.0998 2.7341 H 0 0 0 0 0 0 2.1543 1.6943 1.4287 H 0 0 0 0 0 0 2.8808 1.4797 -0.1479 H 0 0 0 0 0 0 0.5980 1.1156 -1.1540 H 0 0 0 0 0 0 -0.1310 1.3313 0.4174 H 0 0 0 0 0 0 1.8355 -0.8899 -0.3175 H 0 0 0 0 0 0 1.0980 -0.6696 1.2762 H 0 0 0 0 0 0 1.6876 -2.8956 0.8753 H 0 0 0 0 0 0 1.4344 -5.3128 1.0962 H 0 0 0 0 0 0 -2.2074 -2.6380 -0.9607 H 0 0 0 0 0 0 -2.6183 -6.0173 -1.6613 H 0 0 0 0 0 0 -3.3553 -5.7939 -0.0665 H 0 0 0 0 0 0 -3.5341 -4.5543 -1.3061 H 0 0 0 0 0 0 -0.7839 -7.3677 -0.6246 H 0 0 0 0 0 0 0.2260 -7.3233 0.8190 H 0 0 0 0 0 0 -1.5207 -7.1445 0.9699 H 0 0 0 0 0 0 1.8932 7.8546 -10.3408 H 0 0 0 0 0 0 2.4912 9.6231 -11.9978 H 0 0 0 0 0 0 3.4643 11.7741 -11.1776 H 0 0 0 0 0 0 3.2975 10.5632 -7.2417 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 31 1 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 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 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 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 17 51 1 0 0 0 17 52 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 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 26 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 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 M END > ZINC02425819 > 27.8592 > 5.72311e-05 > 1 $$$$ ZINC02428029 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.8796 5.5977 1.0777 C 0 0 0 0 0 0 0.7123 6.5715 1.1386 C 0 0 0 0 0 0 0.8970 7.9072 1.1117 C 0 0 0 0 0 0 -0.2180 8.8194 1.1704 C 0 0 0 0 0 0 -1.4604 8.3203 1.2515 C 0 0 0 0 0 0 -1.7177 6.9288 1.2823 N 0 0 0 0 0 0 -0.6292 5.9965 1.2292 C 0 0 0 0 0 0 -0.8627 4.7184 1.2613 N 0 0 0 0 0 0 -2.1661 4.2368 1.3460 C 0 0 0 0 0 0 -3.2282 5.0577 1.3865 C 0 0 0 0 0 0 -3.0214 6.5100 1.3596 C 0 0 0 0 0 0 -3.9774 7.2880 1.4044 O 0 0 0 0 0 0 -4.5739 4.5263 1.4399 C 0 0 0 0 0 0 -4.7839 3.1906 1.4303 C 0 0 0 0 0 0 -3.6267 2.3256 1.3852 C 0 0 0 0 0 0 -4.7587 0.6472 1.4147 H 0 0 0 0 0 0 -2.3551 2.8452 1.3594 N 0 0 0 0 0 0 -1.1737 1.9426 1.3483 C 0 0 0 0 0 0 -0.7822 1.5383 -0.0817 C 0 0 0 0 0 0 0.2837 0.4636 -0.0788 C 0 0 0 0 0 0 1.6158 0.7900 0.2490 C 0 0 0 0 0 0 2.6084 -0.2093 0.2667 C 0 0 0 0 0 0 2.2802 -1.5515 -0.0459 C 0 0 0 0 0 0 0.9476 -1.8654 -0.3764 C 0 0 0 0 0 0 -0.0470 -0.8696 -0.3962 C 0 0 0 0 0 0 3.1823 -2.5915 -0.0514 O 0 0 0 0 0 0 4.5447 -2.3027 0.2279 C 0 0 0 0 0 0 -6.1566 2.6413 1.4684 C 0 0 0 0 0 0 -6.3960 1.4348 1.5214 O 0 0 0 0 0 0 -7.1516 3.5420 1.4305 N 0 0 0 0 0 0 -8.5778 3.2374 1.3909 C 0 0 1 0 0 0 -8.7272 2.3307 0.7998 H 0 0 0 0 0 0 -9.1228 2.9851 2.8054 C 0 0 0 0 0 0 -9.3259 4.3708 0.7076 C 0 0 0 0 0 0 -9.1610 5.7062 1.1416 C 0 0 0 0 0 0 -9.8499 6.7522 0.4975 C 0 0 0 0 0 0 -10.7084 6.4707 -0.5819 C 0 0 0 0 0 0 -10.8813 5.1423 -1.0147 C 0 0 0 0 0 0 -10.1934 4.0952 -0.3712 C 0 0 0 0 0 0 1.7940 4.9466 0.2069 H 0 0 0 0 0 0 2.8317 6.1249 1.0061 H 0 0 0 0 0 0 1.9102 4.9762 1.9734 H 0 0 0 0 0 0 1.8976 8.3118 1.0447 H 0 0 0 0 0 0 -0.0545 9.8892 1.1492 H 0 0 0 0 0 0 -2.3240 8.9720 1.2977 H 0 0 0 0 0 0 -5.3863 5.2390 1.4816 H 0 0 0 0 0 0 -1.3808 1.0571 1.9474 H 0 0 0 0 0 0 -0.3200 2.4004 1.8490 H 0 0 0 0 0 0 -0.3934 2.4040 -0.6211 H 0 0 0 0 0 0 -1.6499 1.1942 -0.6464 H 0 0 0 0 0 0 1.8913 1.8077 0.4866 H 0 0 0 0 0 0 3.6175 0.0776 0.5214 H 0 0 0 0 0 0 0.6934 -2.8865 -0.6234 H 0 0 0 0 0 0 -1.0555 -1.1464 -0.6662 H 0 0 0 0 0 0 5.1276 -3.2215 0.1631 H 0 0 0 0 0 0 4.9597 -1.5983 -0.4942 H 0 0 0 0 0 0 4.6695 -1.9044 1.2356 H 0 0 0 0 0 0 -6.9302 4.5207 1.3401 H 0 0 0 0 0 0 -9.0015 3.8564 3.4494 H 0 0 0 0 0 0 -10.1873 2.7496 2.7712 H 0 0 0 0 0 0 -8.6204 2.1429 3.2819 H 0 0 0 0 0 0 -8.5198 5.9377 1.9793 H 0 0 0 0 0 0 -9.7274 7.7719 0.8346 H 0 0 0 0 0 0 -11.2406 7.2728 -1.0738 H 0 0 0 0 0 0 -11.5462 4.9271 -1.8394 H 0 0 0 0 0 0 -10.3393 3.0805 -0.7131 H 0 0 0 0 0 0 -3.7865 0.9796 1.3705 N 0 3 0 0 0 0 -3.0400 0.2999 1.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 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 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 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 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02428029 > 31_S_30_34_33_32 > 68.5075 > 5.82053e-05 > 1 > 31_S_30_34_33_32 $$$$ ZINC02428030 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.8818 5.5785 1.2644 C 0 0 0 0 0 0 0.7226 6.5637 1.2501 C 0 0 0 0 0 0 0.9216 7.8976 1.2508 C 0 0 0 0 0 0 -0.1858 8.8207 1.2375 C 0 0 0 0 0 0 -1.4356 8.3337 1.2220 C 0 0 0 0 0 0 -1.7078 6.9447 1.2191 N 0 0 0 0 0 0 -0.6274 6.0018 1.2361 C 0 0 0 0 0 0 -0.8749 4.7259 1.2373 N 0 0 0 0 0 0 -2.1856 4.2570 1.2226 C 0 0 0 0 0 0 -3.2399 5.0884 1.1945 C 0 0 0 0 0 0 -3.0177 6.5388 1.1944 C 0 0 0 0 0 0 -3.9667 7.3261 1.1708 O 0 0 0 0 0 0 -4.5911 4.5704 1.1485 C 0 0 0 0 0 0 -4.8128 3.2371 1.1147 C 0 0 0 0 0 0 -3.6633 2.3609 1.1312 C 0 0 0 0 0 0 -4.8088 0.6954 1.0146 H 0 0 0 0 0 0 -2.3884 2.8674 1.2050 N 0 0 0 0 0 0 -1.2179 1.9528 1.2669 C 0 0 0 0 0 0 -0.7259 1.5653 -0.1366 C 0 0 0 0 0 0 0.3256 0.4784 -0.0719 C 0 0 0 0 0 0 1.6326 0.7841 0.3604 C 0 0 0 0 0 0 2.6107 -0.2267 0.4355 C 0 0 0 0 0 0 2.2932 -1.5598 0.0765 C 0 0 0 0 0 0 0.9861 -1.8529 -0.3583 C 0 0 0 0 0 0 0.0060 -0.8456 -0.4358 C 0 0 0 0 0 0 3.1824 -2.6099 0.1210 O 0 0 0 0 0 0 4.5228 -2.3415 0.5070 C 0 0 0 0 0 0 -6.1900 2.7017 1.0510 C 0 0 0 0 0 0 -6.4394 1.5013 0.9387 O 0 0 0 0 0 0 -7.1771 3.6079 1.1344 N 0 0 0 0 0 0 -8.6060 3.3140 1.1593 C 0 0 2 0 0 0 -8.7634 2.3828 1.7086 H 0 0 0 0 0 0 -9.1519 3.1308 -0.2655 C 0 0 0 0 0 0 -9.3449 4.4218 1.8927 C 0 0 0 0 0 0 -9.1691 5.7738 1.5187 C 0 0 0 0 0 0 -9.8495 6.7956 2.2089 C 0 0 0 0 0 0 -10.7104 6.4732 3.2749 C 0 0 0 0 0 0 -10.8942 5.1283 3.6481 C 0 0 0 0 0 0 -10.2147 4.1054 2.9584 C 0 0 0 0 0 0 1.8540 4.9369 0.3828 H 0 0 0 0 0 0 2.8416 6.0964 1.2684 H 0 0 0 0 0 0 1.8406 4.9479 2.1533 H 0 0 0 0 0 0 1.9282 8.2924 1.2615 H 0 0 0 0 0 0 -0.0110 9.8889 1.2401 H 0 0 0 0 0 0 -2.2940 8.9938 1.2125 H 0 0 0 0 0 0 -5.3974 5.2910 1.1304 H 0 0 0 0 0 0 -1.4772 1.0609 1.8354 H 0 0 0 0 0 0 -0.3994 2.3945 1.8360 H 0 0 0 0 0 0 -0.2891 2.4343 -0.6321 H 0 0 0 0 0 0 -1.5529 1.2398 -0.7692 H 0 0 0 0 0 0 1.8999 1.7946 0.6352 H 0 0 0 0 0 0 3.6007 0.0444 0.7701 H 0 0 0 0 0 0 0.7407 -2.8669 -0.6409 H 0 0 0 0 0 0 -0.9820 -1.1064 -0.7853 H 0 0 0 0 0 0 4.5753 -1.9609 1.5279 H 0 0 0 0 0 0 5.0994 -3.2658 0.4706 H 0 0 0 0 0 0 4.9984 -1.6303 -0.1698 H 0 0 0 0 0 0 -6.9473 4.5788 1.2744 H 0 0 0 0 0 0 -9.0224 4.0292 -0.8694 H 0 0 0 0 0 0 -8.6567 2.3065 -0.7795 H 0 0 0 0 0 0 -10.2185 2.9034 -0.2425 H 0 0 0 0 0 0 -8.5258 6.0372 0.6920 H 0 0 0 0 0 0 -9.7188 7.8283 1.9175 H 0 0 0 0 0 0 -11.2362 7.2568 3.8021 H 0 0 0 0 0 0 -11.5609 4.8819 4.4625 H 0 0 0 0 0 0 -10.3688 3.0776 3.2547 H 0 0 0 0 0 0 -3.8340 1.0172 1.0774 N 0 3 0 0 0 0 -3.0940 0.3302 1.0930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 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 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 67 2 0 0 0 16 67 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 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 53 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 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02428030 > 31_R_30_34_33_32 > 68.5003 > 6.97715e-05 > 1 > 31_R_30_34_33_32 $$$$ ZINC02431702 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -3.8884 -2.6110 -0.6143 H 0 0 0 0 0 0 -2.9179 -2.8234 -0.4273 N 0 0 0 0 0 0 -2.7680 -4.1044 -0.3629 C 0 0 0 0 0 0 -1.5175 -4.8342 -0.1207 C 0 0 0 0 0 0 -0.3216 -4.2197 0.1041 C 0 0 0 0 0 0 0.0109 -2.7952 0.2733 C 0 0 0 0 0 0 -0.5326 -2.0330 1.3279 C 0 0 0 0 0 0 -0.1594 -0.6864 1.5003 C 0 0 0 0 0 0 0.7712 -0.0790 0.6352 C 0 0 0 0 0 0 1.3315 -0.8514 -0.4124 C 0 0 0 0 0 0 0.9570 -2.1987 -0.5836 C 0 0 0 0 0 0 1.0779 1.2424 0.8778 O 0 0 0 0 0 0 1.9820 1.8960 -0.0009 C 0 0 0 0 0 0 2.1387 3.3506 0.4547 C 0 0 0 0 0 0 3.0995 4.1458 -0.4356 C 0 0 0 0 0 0 3.1828 5.4734 0.0621 O 0 0 0 0 0 0 3.9995 6.3683 -0.5946 C 0 0 0 0 0 0 4.7694 6.0551 -1.7428 C 0 0 0 0 0 0 5.5784 7.0373 -2.3470 C 0 0 0 0 0 0 5.6284 8.3394 -1.8158 C 0 0 0 0 0 0 4.8657 8.6628 -0.6764 C 0 0 0 0 0 0 4.0588 7.6763 -0.0730 C 0 0 0 0 0 0 4.9167 10.0616 -0.0972 C 0 0 0 0 0 0 -1.5150 -6.3243 -0.1288 C 0 0 0 0 0 0 -0.4873 -6.9804 0.0432 O 0 0 0 0 0 0 -2.7212 -7.0044 -0.3355 N 0 0 0 0 0 0 -3.8044 -6.3227 -0.5279 C 0 0 0 0 0 0 -3.8726 -4.9365 -0.5500 N 0 0 0 0 0 0 -5.0837 -4.4055 -0.7684 N 0 0 0 0 0 0 -6.0164 -5.2758 -0.9248 C 0 0 0 0 0 0 -5.4596 -6.9585 -0.8122 S 0 0 0 0 0 0 -7.4114 -4.8515 -1.1740 C 0 0 0 0 0 0 -8.4211 -5.8198 -1.3425 C 0 0 0 0 0 0 -9.7343 -5.3744 -1.5775 C 0 0 0 0 0 0 -9.9807 -3.9907 -1.6336 C 0 0 0 0 0 0 -9.0160 -3.0641 -1.4726 N 0 0 0 0 0 0 -7.7546 -3.4842 -1.2469 C 0 0 0 0 0 0 0.5478 -4.8405 0.2642 H 0 0 0 0 0 0 -1.2513 -2.4782 1.9994 H 0 0 0 0 0 0 -0.5942 -0.1108 2.3037 H 0 0 0 0 0 0 2.0522 -0.4363 -1.0989 H 0 0 0 0 0 0 1.3956 -2.7754 -1.3844 H 0 0 0 0 0 0 2.9522 1.3970 0.0177 H 0 0 0 0 0 0 1.6008 1.8682 -1.0231 H 0 0 0 0 0 0 1.1624 3.8361 0.4585 H 0 0 0 0 0 0 2.4974 3.3711 1.4841 H 0 0 0 0 0 0 4.0849 3.6772 -0.4257 H 0 0 0 0 0 0 2.7317 4.1507 -1.4630 H 0 0 0 0 0 0 4.7584 5.0690 -2.1800 H 0 0 0 0 0 0 6.1629 6.7902 -3.2210 H 0 0 0 0 0 0 6.2532 9.0857 -2.2855 H 0 0 0 0 0 0 3.4742 7.9173 0.8028 H 0 0 0 0 0 0 5.6969 10.1259 0.6615 H 0 0 0 0 0 0 5.1288 10.7981 -0.8727 H 0 0 0 0 0 0 3.9651 10.3256 0.3651 H 0 0 0 0 0 0 -8.2160 -6.8792 -1.2966 H 0 0 0 0 0 0 -10.5430 -6.0776 -1.7131 H 0 0 0 0 0 0 -10.9788 -3.6187 -1.8125 H 0 0 0 0 0 0 -7.0201 -2.7013 -1.1250 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 28 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 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 13 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 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 19 50 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 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 M END > ZINC02431702 > 20.5141 > 5.67143e-05 > 1 $$$$ ZINC02431704 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 10.3103 14.1661 1.1655 H 0 0 0 0 0 0 9.4416 13.6551 1.0742 N 0 0 0 0 0 0 9.6777 12.5288 0.4830 C 0 0 0 0 0 0 8.6816 11.5038 0.1694 C 0 0 0 0 0 0 7.3921 11.7470 0.5345 C 0 0 0 0 0 0 6.2016 10.8853 0.4497 C 0 0 0 0 0 0 5.0648 11.3442 -0.2436 C 0 0 0 0 0 0 3.9032 10.5513 -0.3106 C 0 0 0 0 0 0 3.8496 9.2937 0.3212 C 0 0 0 0 0 0 4.9866 8.8416 1.0355 C 0 0 0 0 0 0 6.1474 9.6364 1.1035 C 0 0 0 0 0 0 2.6737 8.5857 0.2010 O 0 0 0 0 0 0 2.5982 7.2993 0.7983 C 0 0 0 0 0 0 1.2145 6.7079 0.5090 C 0 0 0 0 0 0 1.0330 5.3118 1.1138 C 0 0 0 0 0 0 -0.2718 4.8486 0.7975 O 0 0 0 0 0 0 -0.6506 3.6024 1.2476 C 0 0 0 0 0 0 0.1777 2.7413 2.0102 C 0 0 0 0 0 0 -0.2974 1.4828 2.4280 C 0 0 0 0 0 0 -1.5994 1.0689 2.0908 C 0 0 0 0 0 0 -2.4308 1.9154 1.3313 C 0 0 0 0 0 0 -1.9524 3.1754 0.9167 C 0 0 0 0 0 0 -3.8345 1.4779 0.9669 C 0 0 0 0 0 0 9.0923 10.2595 -0.5456 C 0 0 0 0 0 0 8.2933 9.4024 -0.9160 O 0 0 0 0 0 0 10.4512 10.0663 -0.8293 N 0 0 0 0 0 0 11.3010 10.9940 -0.5236 C 0 0 0 0 0 0 10.9727 12.1941 0.0912 N 0 0 0 0 0 0 11.9834 13.0422 0.3214 N 0 0 0 0 0 0 13.1290 12.6051 -0.0643 C 0 0 0 0 0 0 13.0750 10.9894 -0.8014 S 0 0 0 0 0 0 14.3492 13.4212 0.1178 C 0 0 0 0 0 0 15.5947 12.9316 -0.3234 C 0 0 0 0 0 0 16.7302 13.7390 -0.1312 C 0 0 0 0 0 0 16.5739 14.9919 0.4888 C 0 0 0 0 0 0 15.3834 15.4609 0.9110 N 0 0 0 0 0 0 14.2907 14.6919 0.7296 C 0 0 0 0 0 0 7.1749 12.6790 1.0379 H 0 0 0 0 0 0 5.0821 12.3068 -0.7335 H 0 0 0 0 0 0 3.0410 10.9106 -0.8528 H 0 0 0 0 0 0 4.9960 7.8897 1.5425 H 0 0 0 0 0 0 7.0043 9.2802 1.6562 H 0 0 0 0 0 0 2.7488 7.3753 1.8764 H 0 0 0 0 0 0 3.3714 6.6473 0.3885 H 0 0 0 0 0 0 1.0600 6.6585 -0.5693 H 0 0 0 0 0 0 0.4462 7.3752 0.9005 H 0 0 0 0 0 0 1.1642 5.3585 2.1961 H 0 0 0 0 0 0 1.7834 4.6326 0.7057 H 0 0 0 0 0 0 1.1813 3.0218 2.2889 H 0 0 0 0 0 0 0.3397 0.8329 3.0098 H 0 0 0 0 0 0 -1.9555 0.1022 2.4173 H 0 0 0 0 0 0 -2.5864 3.8303 0.3368 H 0 0 0 0 0 0 -4.5410 1.8098 1.7280 H 0 0 0 0 0 0 -4.1371 1.9016 0.0088 H 0 0 0 0 0 0 -3.8974 0.3922 0.8886 H 0 0 0 0 0 0 15.6986 11.9672 -0.7983 H 0 0 0 0 0 0 17.7071 13.4082 -0.4522 H 0 0 0 0 0 0 17.4274 15.6338 0.6498 H 0 0 0 0 0 0 13.3624 15.1145 1.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 28 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 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 13 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 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 19 50 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 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 M END > ZINC02431704 > 17.698 > 6.42108e-05 > 1 $$$$ ZINC02442872 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.0694 3.1895 4.1989 C 0 0 0 0 0 0 -0.9203 3.4823 3.2488 C 0 0 0 0 0 0 0.2738 4.0393 3.7550 C 0 0 0 0 0 0 1.3486 4.3244 2.8912 C 0 0 0 0 0 0 1.2360 4.0579 1.5140 C 0 0 0 0 0 0 0.0482 3.5019 1.0022 C 0 0 0 0 0 0 -1.0301 3.2072 1.8628 C 0 0 0 0 0 0 -2.2386 2.6163 1.2986 C 0 0 0 0 0 0 -3.3286 3.3343 1.0113 N 0 0 0 0 0 0 -4.2500 2.4390 0.5193 N 0 0 0 0 0 0 -3.6440 1.2517 0.5491 C 0 0 0 0 0 0 -2.3825 1.3039 1.0186 N 0 0 0 0 0 0 -1.4210 0.2281 1.2037 C 0 0 0 0 0 0 -1.5397 -0.4119 2.5717 C 0 0 0 0 0 0 -0.5971 -0.3390 3.5235 C 0 0 0 0 0 0 -4.3901 -0.2625 0.0345 S 0 0 0 0 0 0 -6.1177 0.3103 -0.1314 C 0 0 0 0 0 0 -7.1167 -0.7819 -0.5129 C 0 0 0 0 0 0 -8.3153 -0.5778 -0.3408 O 0 0 0 0 0 0 -6.5989 -1.9156 -1.0180 N 0 0 0 0 0 0 -7.2469 -3.0990 -1.4646 C 0 0 0 0 0 0 -6.4437 -4.2438 -1.6468 C 0 0 0 0 0 0 -7.0056 -5.4527 -2.1010 C 0 0 0 0 0 0 -8.3895 -5.5363 -2.3896 C 0 0 0 0 0 0 -9.1863 -4.3888 -2.2159 C 0 0 0 0 0 0 -8.6275 -3.1791 -1.7617 C 0 0 0 0 0 0 -9.0245 -6.6732 -2.8386 O 0 0 0 0 0 0 -8.2539 -7.8560 -3.0129 C 0 0 0 0 0 0 -9.0894 -9.0187 -3.5188 C 0 0 0 0 0 0 -10.2616 -8.7883 -4.2709 C 0 0 0 0 0 0 -11.0207 -9.8729 -4.7526 C 0 0 0 0 0 0 -10.6083 -11.1935 -4.4898 C 0 0 0 0 0 0 -9.4352 -11.4289 -3.7470 C 0 0 0 0 0 0 -8.6763 -10.3440 -3.2653 C 0 0 0 0 0 0 -2.3388 2.1338 4.1632 H 0 0 0 0 0 0 -1.8103 3.4353 5.2288 H 0 0 0 0 0 0 -2.9465 3.7771 3.9245 H 0 0 0 0 0 0 0.3710 4.2558 4.8092 H 0 0 0 0 0 0 2.2581 4.7546 3.2856 H 0 0 0 0 0 0 2.0581 4.2839 0.8503 H 0 0 0 0 0 0 -0.0400 3.3023 -0.0560 H 0 0 0 0 0 0 -0.4148 0.6224 1.0577 H 0 0 0 0 0 0 -1.5694 -0.5288 0.4332 H 0 0 0 0 0 0 -2.4534 -0.9551 2.7710 H 0 0 0 0 0 0 -0.7359 -0.8165 4.4827 H 0 0 0 0 0 0 0.3259 0.2002 3.3622 H 0 0 0 0 0 0 -6.4386 0.7532 0.8125 H 0 0 0 0 0 0 -6.1693 1.0961 -0.8857 H 0 0 0 0 0 0 -5.5896 -1.9274 -1.0240 H 0 0 0 0 0 0 -5.3854 -4.2082 -1.4344 H 0 0 0 0 0 0 -6.3511 -6.3019 -2.2203 H 0 0 0 0 0 0 -10.2427 -4.4366 -2.4360 H 0 0 0 0 0 0 -9.2811 -2.3266 -1.6565 H 0 0 0 0 0 0 -7.4549 -7.6805 -3.7348 H 0 0 0 0 0 0 -7.7976 -8.1404 -2.0633 H 0 0 0 0 0 0 -10.5820 -7.7772 -4.4780 H 0 0 0 0 0 0 -11.9193 -9.6901 -5.3239 H 0 0 0 0 0 0 -11.1911 -12.0251 -4.8591 H 0 0 0 0 0 0 -9.1173 -12.4420 -3.5472 H 0 0 0 0 0 0 -7.7762 -10.5321 -2.6985 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 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 16 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 15 2 0 0 0 14 44 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 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 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 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 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02442872 > 16.0881 > 6.85671e-05 > 1 $$$$ ZINC02443171 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.3696 -3.7436 1.8153 C 0 0 0 0 0 0 0.4206 -2.7374 1.1987 O 0 0 0 0 0 0 -0.1933 -1.8867 0.3062 C 0 0 0 0 0 0 -1.5762 -1.9150 -0.0035 C 0 0 0 0 0 0 -2.1172 -1.0025 -0.9303 C 0 0 0 0 0 0 -1.2875 -0.0503 -1.5511 C 0 0 0 0 0 0 0.0868 -0.0070 -1.2443 C 0 0 0 0 0 0 0.6262 -0.9310 -0.3254 C 0 0 0 0 0 0 0.9346 1.0010 -1.8682 C 0 0 0 0 0 0 1.0743 1.0883 -3.1941 N 0 0 0 0 0 0 1.9188 2.1497 -3.4160 N 0 0 0 0 0 0 2.2104 2.6307 -2.2084 C 0 0 0 0 0 0 1.6333 1.9467 -1.2021 N 0 0 0 0 0 0 1.7062 2.1777 0.2331 C 0 0 0 0 0 0 0.3777 2.5471 0.8028 C 0 0 0 0 0 0 -0.4025 2.0231 1.7957 C 0 0 0 0 0 0 -1.5906 2.8048 1.8246 C 0 0 0 0 0 0 -1.4461 3.7468 0.8465 C 0 0 0 0 0 0 -0.2463 3.6075 0.2200 O 0 0 0 0 0 0 3.2668 4.0202 -1.9393 S 0 0 0 0 0 0 2.7252 5.0499 -3.3458 C 0 0 0 0 0 0 1.2936 5.5748 -3.2172 C 0 0 0 0 0 0 0.6254 5.7602 -4.2305 O 0 0 0 0 0 0 0.8745 5.8524 -1.9702 N 0 0 0 0 0 0 -0.3880 6.3342 -1.5374 C 0 0 0 0 0 0 -0.4421 6.9999 -0.2957 C 0 0 0 0 0 0 -1.6677 7.4710 0.2130 C 0 0 0 0 0 0 -2.8685 7.2712 -0.5111 C 0 0 0 0 0 0 -2.8104 6.5971 -1.7460 C 0 0 0 0 0 0 -1.5861 6.1281 -2.2586 C 0 0 0 0 0 0 -4.1113 7.6856 -0.0865 O 0 0 0 0 0 0 -4.2078 8.3822 1.1500 C 0 0 0 0 0 0 -5.6353 8.7871 1.4724 C 0 0 0 0 0 0 -6.5742 8.9950 0.4390 C 0 0 0 0 0 0 -7.8917 9.3885 0.7454 C 0 0 0 0 0 0 -8.2753 9.5820 2.0865 C 0 0 0 0 0 0 -7.3402 9.3842 3.1208 C 0 0 0 0 0 0 -6.0226 8.9905 2.8139 C 0 0 0 0 0 0 0.2605 -4.3446 2.4709 H 0 0 0 0 0 0 -1.1615 -3.3093 2.4270 H 0 0 0 0 0 0 -0.8096 -4.4143 1.0760 H 0 0 0 0 0 0 -2.2444 -2.6284 0.4539 H 0 0 0 0 0 0 -3.1714 -1.0311 -1.1649 H 0 0 0 0 0 0 -1.7018 0.6539 -2.2594 H 0 0 0 0 0 0 1.6822 -0.9131 -0.1013 H 0 0 0 0 0 0 2.0870 1.2769 0.7127 H 0 0 0 0 0 0 2.4270 2.9641 0.4508 H 0 0 0 0 0 0 -0.1574 1.1703 2.4126 H 0 0 0 0 0 0 -2.4484 2.6872 2.4708 H 0 0 0 0 0 0 -2.0698 4.5492 0.4773 H 0 0 0 0 0 0 3.3931 5.9068 -3.4272 H 0 0 0 0 0 0 2.8268 4.4925 -4.2779 H 0 0 0 0 0 0 1.5699 5.7198 -1.2524 H 0 0 0 0 0 0 0.4584 7.1570 0.2795 H 0 0 0 0 0 0 -1.6583 7.9785 1.1649 H 0 0 0 0 0 0 -3.7186 6.4336 -2.3073 H 0 0 0 0 0 0 -1.5891 5.6018 -3.2020 H 0 0 0 0 0 0 -3.8341 7.7505 1.9576 H 0 0 0 0 0 0 -3.6011 9.2884 1.1189 H 0 0 0 0 0 0 -6.2850 8.8514 -0.5925 H 0 0 0 0 0 0 -8.6067 9.5425 -0.0497 H 0 0 0 0 0 0 -9.2860 9.8841 2.3210 H 0 0 0 0 0 0 -7.6335 9.5357 4.1495 H 0 0 0 0 0 0 -5.3099 8.8440 3.6123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 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 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 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 20 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02443171 > -5.05645 > 7.88804e-05 > 1 $$$$ ZINC02445654 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -5.3655 -4.9459 -0.5901 C 0 0 0 0 0 0 -4.7711 -3.5532 -0.5431 C 0 0 0 0 0 0 -3.9830 -3.1565 0.5561 C 0 0 0 0 0 0 -3.4364 -1.8596 0.6022 C 0 0 0 0 0 0 -3.6756 -0.9503 -0.4505 C 0 0 0 0 0 0 -4.4681 -1.3475 -1.5475 C 0 0 0 0 0 0 -5.0142 -2.6447 -1.5932 C 0 0 0 0 0 0 -3.0721 0.4386 -0.4060 C 0 0 0 0 0 0 -1.6202 0.3603 -0.3475 N 0 0 0 0 0 0 -0.8070 1.4217 -0.2531 C 0 0 0 0 0 0 -1.2673 2.5626 -0.2094 O 0 0 0 0 0 0 0.6426 1.1313 -0.2133 C 0 0 0 0 0 0 1.0926 -0.1435 -0.2226 C 0 0 0 0 0 0 2.5138 -0.4201 -0.1962 C 0 0 0 0 0 0 3.4098 0.5806 -0.1459 C 0 0 0 0 0 0 4.7839 0.3462 -0.1468 N 0 0 0 0 0 0 5.2402 -0.8682 -0.1858 C 0 0 0 0 0 0 6.6588 -1.1843 -0.1875 C 0 0 0 0 0 0 7.1003 -2.4563 -0.2272 C 0 0 0 0 0 0 6.1736 -3.5615 -0.2700 C 0 0 0 0 0 0 4.8561 -3.3029 -0.2707 C 0 0 0 0 0 0 4.3422 -1.9839 -0.2307 N 0 0 0 0 0 0 2.9820 -1.8106 -0.2387 C 0 0 0 0 0 0 2.1841 -2.7498 -0.2792 O 0 0 0 0 0 0 2.9672 1.9135 -0.1151 N 0 0 0 0 0 0 1.6225 2.1923 -0.1610 C 0 0 0 0 0 0 0.2023 3.6360 -0.1710 H 0 0 0 0 0 0 3.9575 3.0193 -0.0336 C 0 0 0 0 0 0 4.3140 3.5661 -1.4258 C 0 0 0 0 0 0 5.0646 4.8784 -1.3342 C 0 0 0 0 0 0 4.4742 6.0738 -1.7947 C 0 0 0 0 0 0 5.1721 7.2938 -1.6977 C 0 0 0 0 0 0 6.4731 7.3341 -1.1383 C 0 0 0 0 0 0 7.0549 6.1341 -0.6862 C 0 0 0 0 0 0 6.3621 4.9129 -0.7840 C 0 0 0 0 0 0 7.2256 8.4788 -1.0017 O 0 0 0 0 0 0 6.6950 9.6980 -1.5013 C 0 0 0 0 0 0 -6.3513 -4.9502 -0.1243 H 0 0 0 0 0 0 -5.4714 -5.2908 -1.6192 H 0 0 0 0 0 0 -4.7330 -5.6594 -0.0611 H 0 0 0 0 0 0 -3.8007 -3.8447 1.3695 H 0 0 0 0 0 0 -2.8419 -1.5657 1.4550 H 0 0 0 0 0 0 -4.6644 -0.6636 -2.3608 H 0 0 0 0 0 0 -5.6235 -2.9391 -2.4362 H 0 0 0 0 0 0 -3.4559 0.9633 0.4711 H 0 0 0 0 0 0 -3.3776 1.0156 -1.2809 H 0 0 0 0 0 0 -1.2417 -0.5729 -0.4007 H 0 0 0 0 0 0 0.4228 -0.9921 -0.2549 H 0 0 0 0 0 0 7.4024 -0.4013 -0.1565 H 0 0 0 0 0 0 8.1634 -2.6554 -0.2271 H 0 0 0 0 0 0 6.5346 -4.5816 -0.3010 H 0 0 0 0 0 0 4.1268 -4.1027 -0.3019 H 0 0 0 0 0 0 3.5570 3.8158 0.5920 H 0 0 0 0 0 0 4.8638 2.7115 0.4883 H 0 0 0 0 0 0 4.9475 2.8504 -1.9530 H 0 0 0 0 0 0 3.4225 3.6917 -2.0420 H 0 0 0 0 0 0 3.4884 6.0728 -2.2363 H 0 0 0 0 0 0 4.6913 8.1885 -2.0635 H 0 0 0 0 0 0 8.0498 6.1566 -0.2643 H 0 0 0 0 0 0 6.8418 4.0094 -0.4359 H 0 0 0 0 0 0 7.4180 10.4976 -1.3399 H 0 0 0 0 0 0 6.5027 9.6400 -2.5735 H 0 0 0 0 0 0 5.7765 9.9755 -0.9827 H 0 0 0 0 0 0 1.2196 3.4868 -0.1542 N 0 3 0 0 0 0 1.8300 4.2906 -0.1120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 22 1 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 19 50 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 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 64 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 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 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC02445654 > 67.4449 > 8.95664e-05 > 1 $$$$ ZINC02445902 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.8796 6.2077 1.6974 C 0 0 0 0 0 0 -1.7692 5.2431 1.1542 O 0 0 0 0 0 0 -1.2413 4.0537 0.7035 C 0 0 0 0 0 0 -2.1432 3.1306 0.1381 C 0 0 0 0 0 0 -1.6941 1.8880 -0.3492 C 0 0 0 0 0 0 -0.3281 1.5462 -0.2707 C 0 0 0 0 0 0 0.5818 2.4684 0.2857 C 0 0 0 0 0 0 0.1324 3.7122 0.7717 C 0 0 0 0 0 0 0.1561 0.2592 -0.7632 C 0 0 0 0 0 0 1.1647 0.1778 -1.6369 N 0 0 0 0 0 0 1.3645 -1.1622 -1.8652 N 0 0 0 0 0 0 0.4677 -1.7899 -1.1053 C 0 0 0 0 0 0 -0.3148 -0.9543 -0.3925 N 0 0 0 0 0 0 -1.3677 -1.2904 0.5564 C 0 0 0 0 0 0 -2.6556 -1.7122 -0.1253 C 0 0 0 0 0 0 -3.2332 -2.9135 0.0262 C 0 0 0 0 0 0 0.3129 -3.5450 -0.9990 S 0 0 0 0 0 0 1.3243 -4.0108 -2.4485 C 0 0 0 0 0 0 1.3494 -5.5082 -2.7560 C 0 0 0 0 0 0 1.8076 -5.8863 -3.8307 O 0 0 0 0 0 0 0.8514 -6.3223 -1.8086 N 0 0 0 0 0 0 0.7309 -7.7382 -1.7869 C 0 0 0 0 0 0 -0.1089 -8.2981 -0.8019 C 0 0 0 0 0 0 -0.2724 -9.6934 -0.7033 C 0 0 0 0 0 0 0.4116 -10.5597 -1.5906 C 0 0 0 0 0 0 1.2567 -9.9978 -2.5662 C 0 0 0 0 0 0 1.4218 -8.6034 -2.6672 C 0 0 0 0 0 0 0.3125 -11.9334 -1.5692 O 0 0 0 0 0 0 -0.5318 -12.5372 -0.5967 C 0 0 0 0 0 0 -0.5504 -14.0513 -0.7111 C 0 0 0 0 0 0 -0.8594 -14.8382 0.4187 C 0 0 0 0 0 0 -0.8976 -16.2430 0.3168 C 0 0 0 0 0 0 -0.6326 -16.8673 -0.9175 C 0 0 0 0 0 0 -0.3318 -16.0862 -2.0500 C 0 0 0 0 0 0 -0.2939 -14.6817 -1.9477 C 0 0 0 0 0 0 -0.3734 5.8276 2.5857 H 0 0 0 0 0 0 -0.1364 6.5227 0.9637 H 0 0 0 0 0 0 -1.4447 7.0915 1.9935 H 0 0 0 0 0 0 -3.1911 3.3855 0.0738 H 0 0 0 0 0 0 -2.4008 1.2037 -0.7922 H 0 0 0 0 0 0 1.6323 2.2187 0.3360 H 0 0 0 0 0 0 0.8634 4.3871 1.1897 H 0 0 0 0 0 0 -1.0052 -2.0876 1.2069 H 0 0 0 0 0 0 -1.5638 -0.4356 1.2036 H 0 0 0 0 0 0 -3.1258 -0.9850 -0.7715 H 0 0 0 0 0 0 -4.1530 -3.1570 -0.4862 H 0 0 0 0 0 0 -2.7987 -3.6725 0.6608 H 0 0 0 0 0 0 0.9468 -3.4892 -3.3290 H 0 0 0 0 0 0 2.3513 -3.6771 -2.2965 H 0 0 0 0 0 0 0.4647 -5.8262 -1.0189 H 0 0 0 0 0 0 -0.6425 -7.6606 -0.1124 H 0 0 0 0 0 0 -0.9293 -10.0734 0.0633 H 0 0 0 0 0 0 1.7887 -10.6465 -3.2464 H 0 0 0 0 0 0 2.0903 -8.2257 -3.4258 H 0 0 0 0 0 0 -0.1914 -12.2662 0.4041 H 0 0 0 0 0 0 -1.5561 -12.1807 -0.7154 H 0 0 0 0 0 0 -1.0664 -14.3662 1.3680 H 0 0 0 0 0 0 -1.1307 -16.8419 1.1852 H 0 0 0 0 0 0 -0.6613 -17.9445 -0.9963 H 0 0 0 0 0 0 -0.1304 -16.5630 -2.9984 H 0 0 0 0 0 0 -0.0651 -14.0875 -2.8210 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 17 1 0 0 0 13 14 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 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 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 2 0 0 0 19 21 1 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 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02445902 > 13.2495 > 9.03558e-05 > 1 $$$$ ZINC02447843 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.7514 4.1747 -2.5280 C 0 0 0 0 0 0 -2.0618 3.3356 -1.4254 O 0 0 0 0 0 0 -1.2355 3.3446 -0.3175 C 0 0 0 0 0 0 -0.0632 4.1440 -0.2579 C 0 0 0 0 0 0 0.7672 4.1319 0.8767 C 0 0 0 0 0 0 0.4422 3.3196 1.9737 C 0 0 0 0 0 0 -0.7148 2.5224 1.9307 C 0 0 0 0 0 0 -1.5644 2.5216 0.7997 C 0 0 0 0 0 0 -2.7627 1.6414 0.8636 C 0 0 0 0 0 0 -3.6840 1.5578 -0.0043 N 0 0 0 0 0 0 -4.7795 0.7073 0.1704 N 0 0 0 0 0 0 -5.5562 0.4049 -0.9535 C 0 0 0 0 0 0 -6.6009 -0.4402 -0.6568 C 0 0 0 0 0 0 -6.4716 -0.6469 0.7496 C 0 0 0 0 0 0 -5.3536 0.0567 1.2691 C 0 0 0 0 0 0 -4.9708 0.0620 2.5804 N 0 0 0 0 0 0 -5.7614 -0.6887 3.3849 C 0 0 0 0 0 0 -5.4661 -0.7585 4.7626 C 0 0 0 0 0 0 -6.2532 -1.5254 5.6409 C 0 0 0 0 0 0 -7.3568 -2.2391 5.1443 C 0 0 0 0 0 0 -7.6655 -2.1803 3.7732 C 0 0 0 0 0 0 -6.8876 -1.4162 2.8787 C 0 0 0 0 0 0 -7.2300 -1.3937 1.5659 N 0 0 0 0 0 0 -7.6481 -1.0255 -1.5297 C 0 0 0 0 0 0 -8.7945 -1.2472 -1.1424 O 0 0 0 0 0 0 -7.2544 -1.3345 -2.7722 N 0 0 0 0 0 0 -8.0866 -1.9570 -3.7940 C 0 0 0 0 0 0 -8.0584 -3.4895 -3.6802 C 0 0 0 0 0 0 -8.9349 -4.1733 -4.7386 C 0 0 0 0 0 0 -8.8822 -5.6849 -4.6306 C 0 0 0 0 0 0 -8.0173 -6.4280 -5.4613 C 0 0 0 0 0 0 -7.9684 -7.8318 -5.3551 C 0 0 0 0 0 0 -8.7821 -8.4968 -4.4174 C 0 0 0 0 0 0 -9.6443 -7.7573 -3.5849 C 0 0 0 0 0 0 -9.6941 -6.3537 -3.6909 C 0 0 0 0 0 0 -5.2404 0.9270 -2.2115 N 0 0 0 0 0 0 -2.5132 4.0499 -3.2974 H 0 0 0 0 0 0 -1.7447 5.2269 -2.2404 H 0 0 0 0 0 0 -0.7905 3.9115 -2.9722 H 0 0 0 0 0 0 0.2291 4.7824 -1.0768 H 0 0 0 0 0 0 1.6552 4.7471 0.9033 H 0 0 0 0 0 0 1.0781 3.3076 2.8476 H 0 0 0 0 0 0 -0.9495 1.9050 2.7864 H 0 0 0 0 0 0 -2.8053 1.0184 1.7590 H 0 0 0 0 0 0 -4.6193 -0.2115 5.1496 H 0 0 0 0 0 0 -6.0096 -1.5644 6.6928 H 0 0 0 0 0 0 -7.9681 -2.8305 5.8107 H 0 0 0 0 0 0 -8.5156 -2.7285 3.3938 H 0 0 0 0 0 0 -6.2955 -1.1010 -2.9954 H 0 0 0 0 0 0 -9.1120 -1.5894 -3.7162 H 0 0 0 0 0 0 -7.7194 -1.6468 -4.7725 H 0 0 0 0 0 0 -7.0320 -3.8465 -3.7740 H 0 0 0 0 0 0 -8.3987 -3.7876 -2.6869 H 0 0 0 0 0 0 -9.9709 -3.8484 -4.6325 H 0 0 0 0 0 0 -8.6208 -3.8726 -5.7389 H 0 0 0 0 0 0 -7.3873 -5.9258 -6.1810 H 0 0 0 0 0 0 -7.3053 -8.3986 -5.9922 H 0 0 0 0 0 0 -8.7437 -9.5733 -4.3352 H 0 0 0 0 0 0 -10.2668 -8.2657 -2.8630 H 0 0 0 0 0 0 -10.3543 -5.7915 -3.0457 H 0 0 0 0 0 0 -4.4881 1.6079 -2.1640 H 0 0 0 0 0 0 -5.9518 1.1543 -2.8909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 11 15 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 24 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 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 2 0 0 0 24 26 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02447843 > 76.0268 > 9.04025e-05 > 1 $$$$ ZINC02452129 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.0983 1.6390 -1.2506 C 0 0 0 0 0 0 4.3342 0.5561 -1.4604 C 0 0 0 0 0 0 2.8354 0.5147 -1.2409 C 0 0 0 0 0 0 2.0992 0.2500 -2.4710 N 0 0 0 0 0 0 1.8882 1.0629 -3.5305 C 0 0 0 0 0 0 1.1640 0.5031 -4.5022 N 0 0 0 0 0 0 0.8723 -0.7642 -4.0560 N 0 0 0 0 0 0 1.4446 -0.8663 -2.8540 C 0 0 0 0 0 0 1.3763 -2.3141 -1.8458 S 0 0 0 0 0 0 0.5452 -3.4470 -3.0152 C 0 0 0 0 0 0 0.3305 -4.8650 -2.4859 C 0 0 0 0 0 0 0.0426 -5.7586 -3.2777 O 0 0 0 0 0 0 0.4807 -5.0385 -1.1610 N 0 0 0 0 0 0 0.3505 -6.2135 -0.3726 C 0 0 0 0 0 0 0.9008 -6.1818 0.9266 C 0 0 0 0 0 0 0.7997 -7.3018 1.7740 C 0 0 0 0 0 0 0.1446 -8.4673 1.3348 C 0 0 0 0 0 0 -0.4245 -8.4994 0.0446 C 0 0 0 0 0 0 -0.3237 -7.3811 -0.8052 C 0 0 0 0 0 0 0.0524 -9.5425 2.1811 O 0 0 0 0 0 0 0.5118 -10.7535 1.7300 C 0 0 0 0 0 0 1.8426 -10.9100 1.2852 C 0 0 0 0 0 0 2.2946 -12.1648 0.8316 C 0 0 0 0 0 0 1.4198 -13.2689 0.8265 C 0 0 0 0 0 0 0.0938 -13.1178 1.2773 C 0 0 0 0 0 0 -0.3575 -11.8624 1.7302 C 0 0 0 0 0 0 2.4376 2.4541 -3.6182 C 0 0 0 0 0 0 1.9224 3.1904 -2.5156 O 0 0 0 0 0 0 2.4004 4.4642 -2.3066 C 0 0 0 0 0 0 3.2816 5.1423 -3.1864 C 0 0 0 0 0 0 3.7242 6.4455 -2.8855 C 0 0 0 0 0 0 3.2930 7.0856 -1.7086 C 0 0 0 0 0 0 2.4152 6.4210 -0.8325 C 0 0 0 0 0 0 1.9729 5.1185 -1.1339 C 0 0 0 0 0 0 4.6723 2.5711 -0.9053 H 0 0 0 0 0 0 6.1648 1.6100 -1.4218 H 0 0 0 0 0 0 4.7944 -0.3592 -1.8069 H 0 0 0 0 0 0 2.4840 1.4541 -0.8139 H 0 0 0 0 0 0 2.6109 -0.2513 -0.4996 H 0 0 0 0 0 0 -0.4277 -3.0368 -3.2880 H 0 0 0 0 0 0 1.1336 -3.5092 -3.9316 H 0 0 0 0 0 0 0.7856 -4.2054 -0.6791 H 0 0 0 0 0 0 1.4104 -5.2997 1.2854 H 0 0 0 0 0 0 1.2261 -7.2708 2.7657 H 0 0 0 0 0 0 -0.9403 -9.3849 -0.2966 H 0 0 0 0 0 0 -0.7794 -7.4426 -1.7819 H 0 0 0 0 0 0 2.5153 -10.0649 1.2887 H 0 0 0 0 0 0 3.3122 -12.2791 0.4876 H 0 0 0 0 0 0 1.7662 -14.2315 0.4783 H 0 0 0 0 0 0 -0.5776 -13.9641 1.2764 H 0 0 0 0 0 0 -1.3736 -11.7457 2.0772 H 0 0 0 0 0 0 3.5267 2.4053 -3.5990 H 0 0 0 0 0 0 2.1272 2.9086 -4.5604 H 0 0 0 0 0 0 3.6308 4.6904 -4.1021 H 0 0 0 0 0 0 4.3943 6.9568 -3.5614 H 0 0 0 0 0 0 3.6320 8.0861 -1.4801 H 0 0 0 0 0 0 2.0784 6.9099 0.0702 H 0 0 0 0 0 0 1.2974 4.6142 -0.4582 H 0 0 0 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 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 2 0 0 0 11 13 1 0 0 0 13 14 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 43 1 0 0 0 16 17 1 0 0 0 16 44 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 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 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02452129 > 6.66573 > 6.88001e-05 > 1 $$$$ ZINC02452304 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0983 -4.3120 2.3079 C 0 0 0 0 0 0 2.3553 -3.7303 1.6410 C 0 0 0 0 0 0 2.1890 -3.5000 0.2101 N 0 0 0 0 0 0 2.0826 -2.3281 -0.4583 C 0 0 0 0 0 0 2.0026 -2.4904 -1.7835 N 0 0 0 0 0 0 2.0507 -3.8460 -2.0032 N 0 0 0 0 0 0 2.1675 -4.3980 -0.7956 C 0 0 0 0 0 0 2.3226 -6.1334 -0.5104 S 0 0 0 0 0 0 1.8946 -6.7398 -2.1811 C 0 0 0 0 0 0 1.8434 -8.2619 -2.3164 C 0 0 0 0 0 0 1.3712 -8.7518 -3.3386 O 0 0 0 0 0 0 2.3252 -8.9718 -1.2807 N 0 0 0 0 0 0 2.4201 -10.3779 -1.0965 C 0 0 0 0 0 0 2.6927 -10.8391 0.2080 C 0 0 0 0 0 0 2.8164 -12.2165 0.4739 C 0 0 0 0 0 0 2.6751 -13.1635 -0.5696 C 0 0 0 0 0 0 2.4123 -12.6991 -1.8723 C 0 0 0 0 0 0 2.2878 -11.3228 -2.1409 C 0 0 0 0 0 0 2.7809 -14.5268 -0.4040 O 0 0 0 0 0 0 3.0316 -15.0336 0.9012 C 0 0 0 0 0 0 3.1296 -16.5489 0.9220 C 0 0 0 0 0 0 3.5283 -17.2595 -0.2307 C 0 0 0 0 0 0 3.6350 -18.6639 -0.1975 C 0 0 0 0 0 0 3.3494 -19.3643 0.9904 C 0 0 0 0 0 0 2.9593 -18.6595 2.1455 C 0 0 0 0 0 0 2.8525 -17.2550 2.1118 C 0 0 0 0 0 0 2.1069 -1.0037 0.1549 C 0 0 0 0 0 0 3.2287 -0.1794 -0.0737 C 0 0 0 0 0 0 3.3004 1.1022 0.5014 C 0 0 0 0 0 0 2.2441 1.5648 1.3059 C 0 0 0 0 0 0 1.1164 0.7515 1.5292 C 0 0 0 0 0 0 1.0310 -0.5419 0.9521 C 0 0 0 0 0 0 -0.0519 -1.3789 1.1229 O 0 0 0 0 0 0 -1.1861 -0.8867 1.8214 C 0 0 0 0 0 0 0.8327 -5.2839 1.8926 H 0 0 0 0 0 0 1.2575 -4.4467 3.3779 H 0 0 0 0 0 0 0.2377 -3.6556 2.1856 H 0 0 0 0 0 0 3.2008 -4.4044 1.7829 H 0 0 0 0 0 0 2.6292 -2.7923 2.1243 H 0 0 0 0 0 0 0.9210 -6.3397 -2.4672 H 0 0 0 0 0 0 2.6195 -6.3592 -2.9014 H 0 0 0 0 0 0 2.6185 -8.3963 -0.5048 H 0 0 0 0 0 0 2.8052 -10.1387 1.0225 H 0 0 0 0 0 0 3.0208 -12.5199 1.4886 H 0 0 0 0 0 0 2.3059 -13.4095 -2.6789 H 0 0 0 0 0 0 2.0967 -11.0205 -3.1593 H 0 0 0 0 0 0 3.9710 -14.6333 1.2853 H 0 0 0 0 0 0 2.2302 -14.7258 1.5749 H 0 0 0 0 0 0 3.7512 -16.7275 -1.1447 H 0 0 0 0 0 0 3.9363 -19.2024 -1.0843 H 0 0 0 0 0 0 3.4309 -20.4415 1.0153 H 0 0 0 0 0 0 2.7422 -19.1964 3.0576 H 0 0 0 0 0 0 2.5552 -16.7208 3.0024 H 0 0 0 0 0 0 4.0349 -0.5362 -0.6988 H 0 0 0 0 0 0 4.1620 1.7296 0.3218 H 0 0 0 0 0 0 2.2947 2.5496 1.7478 H 0 0 0 0 0 0 0.3259 1.1484 2.1471 H 0 0 0 0 0 0 -1.9658 -1.6483 1.8202 H 0 0 0 0 0 0 -0.9468 -0.6630 2.8618 H 0 0 0 0 0 0 -1.5954 0.0040 1.3427 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 38 1 0 0 0 2 39 1 0 0 0 3 7 1 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 7 8 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 11 2 0 0 0 10 12 1 0 0 0 12 13 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 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 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 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 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 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02452304 > 24.5379 > 7.59724e-05 > 1 $$$$ ZINC02452955 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 11.2050 1.4900 2.4741 C 0 0 0 0 0 0 10.0707 1.9032 1.5592 C 0 0 0 0 0 0 9.6424 3.2446 1.5225 C 0 0 0 0 0 0 8.5870 3.6250 0.6719 C 0 0 0 0 0 0 7.9429 2.6775 -0.1480 C 0 0 0 0 0 0 8.3803 1.3299 -0.1095 C 0 0 0 0 0 0 9.4360 0.9480 0.7410 C 0 0 0 0 0 0 6.9137 3.1376 -0.9376 O 0 0 0 0 0 0 6.1483 2.1828 -1.6634 C 0 0 0 0 0 0 4.9708 2.8983 -2.2524 C 0 0 0 0 0 0 4.6653 2.8522 -3.5508 N 0 0 0 0 0 0 3.5121 3.5897 -3.6805 N 0 0 0 0 0 0 3.2134 4.0124 -2.4504 C 0 0 0 0 0 0 4.1020 3.6250 -1.5152 N 0 0 0 0 0 0 4.1181 3.9052 -0.0860 C 0 0 0 0 0 0 3.9469 2.6706 0.7323 C 0 0 0 0 0 0 4.7087 2.0645 1.6921 C 0 0 0 0 0 0 4.0075 0.8875 2.0734 C 0 0 0 0 0 0 2.8706 0.8641 1.3170 C 0 0 0 0 0 0 2.8188 1.9465 0.4930 O 0 0 0 0 0 0 1.7909 4.9859 -2.0613 S 0 0 0 0 0 0 0.6556 4.3726 -3.3548 C 0 0 0 0 0 0 0.2404 2.9055 -3.2070 C 0 0 0 0 0 0 -0.2190 2.3139 -4.1806 O 0 0 0 0 0 0 0.3613 2.3623 -1.9832 N 0 0 0 0 0 0 0.0552 1.0392 -1.5608 C 0 0 0 0 0 0 0.2044 -0.0645 -2.4344 C 0 0 0 0 0 0 -0.0607 -1.3720 -1.9903 C 0 0 0 0 0 0 -0.4663 -1.5967 -0.6636 C 0 0 0 0 0 0 -0.6062 -0.5124 0.2247 C 0 0 0 0 0 0 -0.3472 0.8132 -0.2170 C 0 0 0 0 0 0 -0.4990 1.8792 0.7044 C 0 0 0 0 0 0 -0.8886 1.6295 2.0343 C 0 0 0 0 0 0 -1.1384 0.3132 2.4614 C 0 0 0 0 0 0 -0.9999 -0.7555 1.5571 C 0 0 0 0 0 0 11.7619 0.6534 2.0509 H 0 0 0 0 0 0 11.9029 2.3138 2.6265 H 0 0 0 0 0 0 10.8139 1.1866 3.4454 H 0 0 0 0 0 0 10.1207 3.9879 2.1438 H 0 0 0 0 0 0 8.2668 4.6563 0.6484 H 0 0 0 0 0 0 7.9273 0.5668 -0.7236 H 0 0 0 0 0 0 9.7573 -0.0835 0.7600 H 0 0 0 0 0 0 5.7823 1.3800 -1.0221 H 0 0 0 0 0 0 6.7462 1.7423 -2.4628 H 0 0 0 0 0 0 5.0568 4.3995 0.1624 H 0 0 0 0 0 0 3.3339 4.6174 0.1654 H 0 0 0 0 0 0 5.6590 2.4197 2.0662 H 0 0 0 0 0 0 4.2976 0.1489 2.8068 H 0 0 0 0 0 0 2.0328 0.1848 1.2428 H 0 0 0 0 0 0 1.1019 4.5217 -4.3387 H 0 0 0 0 0 0 -0.2491 4.9792 -3.3347 H 0 0 0 0 0 0 0.6618 2.9963 -1.2598 H 0 0 0 0 0 0 0.5321 0.0759 -3.4545 H 0 0 0 0 0 0 0.0526 -2.2030 -2.6711 H 0 0 0 0 0 0 -0.6655 -2.6056 -0.3324 H 0 0 0 0 0 0 -0.3205 2.9023 0.4126 H 0 0 0 0 0 0 -0.9983 2.4512 2.7273 H 0 0 0 0 0 0 -1.4405 0.1230 3.4812 H 0 0 0 0 0 0 -1.1977 -1.7635 1.8918 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 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 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 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02452955 > -11.2667 > 0.000106376 > 1 $$$$ ZINC02454049 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.8439 -3.6621 0.0660 C 0 0 0 0 0 0 -3.2804 -2.3422 0.6677 C 0 0 0 0 0 0 -3.5654 -2.2519 2.0456 C 0 0 0 0 0 0 -3.9854 -1.0281 2.6011 C 0 0 0 0 0 0 -4.1166 0.1099 1.7816 C 0 0 0 0 0 0 -3.8254 0.0304 0.4036 C 0 0 0 0 0 0 -3.4157 -1.2015 -0.1506 C 0 0 0 0 0 0 -3.9566 1.2200 -0.4323 C 0 0 0 0 0 0 -5.0906 1.9267 -0.4785 N 0 0 0 0 0 0 -4.8548 2.9701 -1.3412 N 0 0 0 0 0 0 -3.5935 2.8198 -1.7439 C 0 0 0 0 0 0 -2.9803 1.7449 -1.2086 N 0 0 0 0 0 0 -1.6076 1.2969 -1.3997 C 0 0 0 0 0 0 -1.4031 0.5912 -2.7268 C 0 0 0 0 0 0 -0.5628 1.0103 -3.6849 C 0 0 0 0 0 0 -2.7686 3.9215 -2.8486 S 0 0 0 0 0 0 -4.2272 4.7886 -3.5270 C 0 0 0 0 0 0 -3.9139 5.7843 -4.6438 C 0 0 0 0 0 0 -4.8322 6.1984 -5.3460 O 0 0 0 0 0 0 -2.6245 6.1400 -4.7825 N 0 0 0 0 0 0 -2.0123 7.0299 -5.7064 C 0 0 0 0 0 0 -0.6069 6.9806 -5.8127 C 0 0 0 0 0 0 0.0791 7.8383 -6.6943 C 0 0 0 0 0 0 -0.6334 8.7716 -7.4859 C 0 0 0 0 0 0 -2.0354 8.8244 -7.3704 C 0 0 0 0 0 0 -2.7238 7.9682 -6.4902 C 0 0 0 0 0 0 -0.0482 9.6486 -8.3723 O 0 0 0 0 0 0 1.3657 9.6162 -8.5243 C 0 0 0 0 0 0 1.8613 10.6442 -9.5262 C 0 0 0 0 0 0 1.1227 11.8215 -9.7734 C 0 0 0 0 0 0 1.5991 12.7791 -10.6904 C 0 0 0 0 0 0 2.8194 12.5670 -11.3604 C 0 0 0 0 0 0 3.5643 11.3980 -11.1112 C 0 0 0 0 0 0 3.0875 10.4406 -10.1941 C 0 0 0 0 0 0 -3.7122 -4.2200 -0.2857 H 0 0 0 0 0 0 -2.1720 -3.5033 -0.7779 H 0 0 0 0 0 0 -2.3196 -4.2722 0.8022 H 0 0 0 0 0 0 -3.4715 -3.1213 2.6809 H 0 0 0 0 0 0 -4.2113 -0.9623 3.6557 H 0 0 0 0 0 0 -4.4447 1.0478 2.2073 H 0 0 0 0 0 0 -3.2157 -1.2715 -1.2088 H 0 0 0 0 0 0 -1.3251 0.6275 -0.5870 H 0 0 0 0 0 0 -0.9478 2.1623 -1.3250 H 0 0 0 0 0 0 -1.9800 -0.3069 -2.8945 H 0 0 0 0 0 0 -0.4592 0.4646 -4.6119 H 0 0 0 0 0 0 0.0326 1.9036 -3.5617 H 0 0 0 0 0 0 -4.9311 4.0511 -3.9149 H 0 0 0 0 0 0 -4.7368 5.3244 -2.7254 H 0 0 0 0 0 0 -2.0053 5.6492 -4.1543 H 0 0 0 0 0 0 -0.0387 6.2786 -5.2205 H 0 0 0 0 0 0 1.1539 7.7598 -6.7431 H 0 0 0 0 0 0 -2.5917 9.5340 -7.9650 H 0 0 0 0 0 0 -3.7979 8.0579 -6.4326 H 0 0 0 0 0 0 1.8508 9.8208 -7.5688 H 0 0 0 0 0 0 1.6765 8.6248 -8.8580 H 0 0 0 0 0 0 0.1867 11.9913 -9.2606 H 0 0 0 0 0 0 1.0271 13.6761 -10.8786 H 0 0 0 0 0 0 3.1842 13.3015 -12.0640 H 0 0 0 0 0 0 4.5017 11.2362 -11.6234 H 0 0 0 0 0 0 3.6654 9.5475 -10.0060 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 8 1 0 0 0 7 41 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 16 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 15 2 0 0 0 14 44 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 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 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 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 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC02454049 > 12.6573 > 0.000119285 > 1 $$$$ ZINC02484145 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 2.9087 10.2586 -2.4340 C 0 0 0 0 0 0 3.6873 9.4735 -1.3690 C 0 0 0 0 0 0 4.1323 8.0831 -1.8492 C 0 0 1 0 0 0 4.7108 8.1899 -2.7689 H 0 0 0 0 0 0 4.9899 7.3444 -0.8089 C 0 0 0 0 0 0 5.0917 5.9462 -1.1852 N 0 0 0 0 0 0 5.7834 5.0295 -0.5044 C 0 0 0 0 0 0 6.5348 5.3222 0.4208 O 0 0 0 0 0 0 5.5968 3.6084 -0.9338 C 0 0 0 0 0 0 6.5586 2.5573 -0.8742 C 0 0 0 0 0 0 5.9981 1.4242 -1.2864 N 0 0 0 0 0 0 4.6634 1.7145 -1.6050 O 0 0 0 0 0 0 4.4327 3.0296 -1.3600 C 0 0 0 0 0 0 3.0866 3.5392 -1.6167 C 0 0 0 0 0 0 2.5901 3.4366 -2.9335 C 0 0 0 0 0 0 1.3296 3.9572 -3.2762 C 0 0 0 0 0 0 0.5456 4.5923 -2.2985 C 0 0 0 0 0 0 1.0143 4.6935 -0.9741 C 0 0 0 0 0 0 2.2814 4.1562 -0.6190 C 0 0 0 0 0 0 2.7039 4.2527 0.7295 C 0 0 0 0 0 0 1.9016 4.8940 1.6921 C 0 0 0 0 0 0 0.6587 5.4392 1.3247 C 0 0 0 0 0 0 0.2141 5.3343 -0.0056 C 0 0 0 0 0 0 7.9737 2.5472 -0.4750 C 0 0 0 0 0 0 8.8346 3.6105 -0.8121 C 0 0 0 0 0 0 10.1862 3.5880 -0.4225 C 0 0 0 0 0 0 10.7060 2.4926 0.3097 C 0 0 0 0 0 0 9.8536 1.4162 0.6453 C 0 0 0 0 0 0 8.4933 1.4540 0.2499 C 0 0 0 0 0 0 10.4157 0.3743 1.3536 O 0 0 0 0 0 0 9.5976 -0.7330 1.7086 C 0 0 0 0 0 0 10.3575 -1.7944 2.4859 C 0 0 0 0 0 0 9.7769 -3.0660 2.6773 C 0 0 0 0 0 0 10.4622 -4.0584 3.4057 C 0 0 0 0 0 0 11.7315 -3.7824 3.9498 C 0 0 0 0 0 0 12.3139 -2.5134 3.7663 C 0 0 0 0 0 0 11.6283 -1.5213 3.0381 C 0 0 0 0 0 0 12.0191 2.4048 0.7240 O 0 0 0 0 0 0 12.8969 3.4786 0.4238 C 0 0 0 0 0 0 2.9941 7.2939 -2.1505 O 0 0 0 0 0 0 2.6347 11.2480 -2.0676 H 0 0 0 0 0 0 3.5025 10.3910 -3.3388 H 0 0 0 0 0 0 1.9892 9.7434 -2.7140 H 0 0 0 0 0 0 3.0807 9.3843 -0.4669 H 0 0 0 0 0 0 4.5681 10.0512 -1.0848 H 0 0 0 0 0 0 4.5353 7.4048 0.1818 H 0 0 0 0 0 0 5.9821 7.7937 -0.7346 H 0 0 0 0 0 0 4.4746 5.6688 -1.9380 H 0 0 0 0 0 0 3.1927 2.9614 -3.6950 H 0 0 0 0 0 0 0.9684 3.8775 -4.2914 H 0 0 0 0 0 0 -0.4179 4.9982 -2.5714 H 0 0 0 0 0 0 3.6462 3.8348 1.0519 H 0 0 0 0 0 0 2.2402 4.9610 2.7163 H 0 0 0 0 0 0 0.0409 5.9264 2.0655 H 0 0 0 0 0 0 -0.7482 5.7438 -0.2777 H 0 0 0 0 0 0 8.4592 4.4542 -1.3713 H 0 0 0 0 0 0 10.8042 4.4277 -0.6985 H 0 0 0 0 0 0 7.8177 0.6486 0.4924 H 0 0 0 0 0 0 8.7634 -0.3985 2.3272 H 0 0 0 0 0 0 9.1902 -1.1947 0.8077 H 0 0 0 0 0 0 8.8028 -3.2828 2.2635 H 0 0 0 0 0 0 10.0139 -5.0311 3.5471 H 0 0 0 0 0 0 12.2580 -4.5428 4.5083 H 0 0 0 0 0 0 13.2869 -2.2985 4.1835 H 0 0 0 0 0 0 12.0822 -0.5495 2.9031 H 0 0 0 0 0 0 12.5564 4.4107 0.8768 H 0 0 0 0 0 0 13.8846 3.2578 0.8282 H 0 0 0 0 0 0 13.0051 3.6158 -0.6529 H 0 0 0 0 0 0 2.4943 7.1526 -1.3581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 40 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 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 24 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 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 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 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 38 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC02484145 > 3_S_40_5_2_4 > 7.44958 > 8.32841e-05 > 1 > 3_S_40_5_2_4 $$$$ ZINC02484307 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 4.3905 -0.5277 -4.0719 C 0 0 0 0 0 0 4.0314 -0.6239 -2.7020 O 0 0 0 0 0 0 4.9088 -1.2371 -1.8322 C 0 0 0 0 0 0 6.1236 -1.8412 -2.2402 C 0 0 0 0 0 0 6.9679 -2.4545 -1.2970 C 0 0 0 0 0 0 6.6152 -2.4790 0.0667 C 0 0 0 0 0 0 5.4123 -1.8687 0.4762 C 0 0 0 0 0 0 4.5532 -1.2478 -0.4639 C 0 0 0 0 0 0 3.3605 -0.6439 -0.1256 O 0 0 0 0 0 0 3.0312 -0.4992 1.2503 C 0 0 0 0 0 0 1.7271 0.2506 1.4633 C 0 0 0 0 0 0 1.0914 0.9242 0.3970 C 0 0 0 0 0 0 -0.1127 1.6220 0.6156 C 0 0 0 0 0 0 -0.6861 1.6533 1.9014 C 0 0 0 0 0 0 -0.0539 0.9875 2.9692 C 0 0 0 0 0 0 1.1502 0.2896 2.7503 C 0 0 0 0 0 0 7.4778 -3.1406 1.0512 C 0 0 0 0 0 0 8.1615 -4.3875 0.9971 C 0 0 0 0 0 0 8.8726 -4.4792 2.1578 C 0 0 0 0 0 0 8.5922 -3.3913 2.9237 O 0 0 0 0 0 0 7.7020 -2.5612 2.2240 N 0 0 0 0 0 0 9.7605 -5.4972 2.7099 C 0 0 0 0 0 0 9.2998 -6.8369 2.7710 C 0 0 0 0 0 0 10.1343 -7.8094 3.3374 C 0 0 0 0 0 0 11.3780 -7.4900 3.8330 C 0 0 0 0 0 0 11.8709 -6.1787 3.7876 C 0 0 0 0 0 0 11.0591 -5.1706 3.2083 C 0 0 0 0 0 0 11.5958 -3.8016 3.1228 N 0 3 0 0 0 0 12.2016 -3.3725 4.0991 O 0 0 0 0 0 0 11.4595 -3.1845 2.0719 O 0 5 0 0 0 0 11.9725 -8.6063 4.3238 O 0 0 0 0 0 0 11.0607 -9.6533 4.1079 C 0 0 0 0 0 0 9.9029 -9.1355 3.5043 O 0 0 0 0 0 0 8.1773 -5.3864 -0.1124 C 0 0 0 0 0 0 9.2278 -5.9281 -0.4418 O 0 0 0 0 0 0 6.9863 -5.6880 -0.6490 N 0 0 0 0 0 0 6.7056 -6.8599 -1.4756 C 0 0 0 0 0 0 7.2113 -8.1708 -0.8875 C 0 0 0 0 0 0 8.1442 -8.9595 -1.5933 C 0 0 0 0 0 0 8.6300 -10.1555 -1.0296 C 0 0 0 0 0 0 8.1857 -10.5679 0.2415 C 0 0 0 0 0 0 7.2525 -9.7859 0.9483 C 0 0 0 0 0 0 6.7640 -8.5917 0.3837 C 0 0 0 0 0 0 5.3207 0.0269 -4.2029 H 0 0 0 0 0 0 4.4874 -1.5132 -4.5289 H 0 0 0 0 0 0 3.6093 0.0089 -4.6102 H 0 0 0 0 0 0 6.4330 -1.8456 -3.2738 H 0 0 0 0 0 0 7.8959 -2.9017 -1.6243 H 0 0 0 0 0 0 5.1693 -1.8943 1.5274 H 0 0 0 0 0 0 3.8223 0.0438 1.7700 H 0 0 0 0 0 0 2.9338 -1.4831 1.7116 H 0 0 0 0 0 0 1.5249 0.9085 -0.5932 H 0 0 0 0 0 0 -0.5945 2.1340 -0.2046 H 0 0 0 0 0 0 -1.6093 2.1894 2.0684 H 0 0 0 0 0 0 -0.4918 1.0135 3.9565 H 0 0 0 0 0 0 1.6319 -0.2165 3.5743 H 0 0 0 0 0 0 8.3270 -7.1118 2.3919 H 0 0 0 0 0 0 12.8528 -5.9453 4.1723 H 0 0 0 0 0 0 10.8025 -10.1182 5.0602 H 0 0 0 0 0 0 11.5104 -10.4001 3.4521 H 0 0 0 0 0 0 6.1842 -5.1710 -0.3270 H 0 0 0 0 0 0 5.6287 -6.9373 -1.6270 H 0 0 0 0 0 0 7.1477 -6.7018 -2.4605 H 0 0 0 0 0 0 8.5071 -8.6413 -2.5598 H 0 0 0 0 0 0 9.3523 -10.7510 -1.5688 H 0 0 0 0 0 0 8.5653 -11.4808 0.6768 H 0 0 0 0 0 0 6.9179 -10.0995 1.9265 H 0 0 0 0 0 0 6.0538 -7.9930 0.9347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 16 56 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 42 2 0 0 0 41 66 1 0 0 0 42 43 1 0 0 0 42 67 1 0 0 0 43 68 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02484307 > 12.2056 > 6.67178e-05 > 1 $$$$ ZINC02484310 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 4.3443 -0.5840 -4.0697 C 0 0 0 0 0 0 4.0011 -0.6373 -2.6935 O 0 0 0 0 0 0 4.8740 -1.2514 -1.8198 C 0 0 0 0 0 0 6.0685 -1.8947 -2.2278 C 0 0 0 0 0 0 6.9097 -2.5058 -1.2804 C 0 0 0 0 0 0 6.5741 -2.4887 0.0878 C 0 0 0 0 0 0 5.3911 -1.8404 0.4968 C 0 0 0 0 0 0 4.5351 -1.2216 -0.4475 C 0 0 0 0 0 0 3.3615 -0.5810 -0.1096 O 0 0 0 0 0 0 3.0451 -0.4102 1.2662 C 0 0 0 0 0 0 1.7596 0.3716 1.4770 C 0 0 0 0 0 0 1.1429 1.0605 0.4094 C 0 0 0 0 0 0 -0.0435 1.7887 0.6257 C 0 0 0 0 0 0 -0.6180 1.8353 1.9106 C 0 0 0 0 0 0 -0.0044 1.1545 2.9797 C 0 0 0 0 0 0 1.1820 0.4262 2.7632 C 0 0 0 0 0 0 7.4340 -3.1457 1.0777 C 0 0 0 0 0 0 8.0927 -4.4063 1.0429 C 0 0 0 0 0 0 8.8093 -4.4904 2.2002 C 0 0 0 0 0 0 8.5639 -3.3794 2.9443 O 0 0 0 0 0 0 7.6855 -2.5448 2.2345 N 0 0 0 0 0 0 9.6743 -5.5213 2.7630 C 0 0 0 0 0 0 9.1678 -6.8412 2.8713 C 0 0 0 0 0 0 9.9849 -7.8302 3.4343 C 0 0 0 0 0 0 11.2525 -7.5434 3.8878 C 0 0 0 0 0 0 11.7883 -6.2511 3.7995 C 0 0 0 0 0 0 10.9962 -5.2283 3.2185 C 0 0 0 0 0 0 11.5767 -3.8811 3.0857 N 0 3 0 0 0 0 12.2281 -3.4533 4.0327 O 0 0 0 0 0 0 11.4291 -3.2820 2.0261 O 0 5 0 0 0 0 11.8226 -8.6688 4.3866 O 0 0 0 0 0 0 10.8674 -9.6867 4.2261 C 0 0 0 0 0 0 9.7146 -9.1446 3.6341 O 0 0 0 0 0 0 8.0790 -5.4286 -0.0444 C 0 0 0 0 0 0 9.1220 -5.9738 -0.3918 O 0 0 0 0 0 0 6.8725 -5.7445 -0.5358 N 0 0 0 0 0 0 6.5359 -6.9357 -1.3185 C 0 0 0 0 0 0 7.2442 -8.2200 -0.9004 C 0 0 0 0 0 0 8.1534 -8.8516 -1.7763 C 0 0 0 0 0 0 8.8255 -10.0235 -1.3763 C 0 0 0 0 0 0 8.5928 -10.5689 -0.0988 C 0 0 0 0 0 0 7.6849 -9.9432 0.7773 C 0 0 0 0 0 0 7.0097 -8.7749 0.3771 C 0 0 0 0 0 0 6.1407 -8.1783 1.2287 F 0 0 0 0 0 0 4.4108 -1.5827 -4.5030 H 0 0 0 0 0 0 3.5695 -0.0416 -4.6114 H 0 0 0 0 0 0 5.2860 -0.0562 -4.2262 H 0 0 0 0 0 0 6.3647 -1.9311 -3.2646 H 0 0 0 0 0 0 7.8224 -2.9831 -1.6079 H 0 0 0 0 0 0 5.1609 -1.8356 1.5513 H 0 0 0 0 0 0 3.8514 0.1225 1.7730 H 0 0 0 0 0 0 2.9296 -1.3853 1.7418 H 0 0 0 0 0 0 1.5776 1.0329 -0.5800 H 0 0 0 0 0 0 -0.5110 2.3120 -0.1957 H 0 0 0 0 0 0 -1.5276 2.3945 2.0759 H 0 0 0 0 0 0 -0.4430 1.1920 3.9664 H 0 0 0 0 0 0 1.6495 -0.0915 3.5881 H 0 0 0 0 0 0 8.1728 -7.0866 2.5307 H 0 0 0 0 0 0 12.7879 -6.0435 4.1521 H 0 0 0 0 0 0 10.6159 -10.1103 5.1993 H 0 0 0 0 0 0 11.2731 -10.4709 3.5855 H 0 0 0 0 0 0 6.0854 -5.2300 -0.1737 H 0 0 0 0 0 0 5.4605 -7.1016 -1.2489 H 0 0 0 0 0 0 6.7478 -6.7255 -2.3674 H 0 0 0 0 0 0 8.3544 -8.4286 -2.7497 H 0 0 0 0 0 0 9.5286 -10.4974 -2.0464 H 0 0 0 0 0 0 9.1142 -11.4623 0.2120 H 0 0 0 0 0 0 7.5095 -10.3516 1.7615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 51 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 53 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 14 15 2 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 57 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 42 2 0 0 0 41 67 1 0 0 0 42 43 1 0 0 0 42 68 1 0 0 0 43 44 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02484310 > 13.9154 > 5.64432e-05 > 1 $$$$ ZINC02484460 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 2.8371 8.1700 1.2566 C 0 0 0 0 0 0 1.8916 7.5616 0.3909 O 0 0 0 0 0 0 1.8004 6.1849 0.3793 C 0 0 0 0 0 0 2.5778 5.3403 1.2092 C 0 0 0 0 0 0 2.4316 3.9427 1.1437 C 0 0 0 0 0 0 1.5146 3.3592 0.2469 C 0 0 0 0 0 0 0.7372 4.2011 -0.5759 C 0 0 0 0 0 0 0.8709 5.6106 -0.5175 C 0 0 0 0 0 0 0.1372 6.4816 -1.2961 O 0 0 0 0 0 0 -0.8074 5.9490 -2.2157 C 0 0 0 0 0 0 -1.5292 7.0298 -3.0025 C 0 0 0 0 0 0 -1.0557 8.3602 -3.0135 C 0 0 0 0 0 0 -1.7305 9.3475 -3.7582 C 0 0 0 0 0 0 -2.8796 9.0097 -4.4988 C 0 0 0 0 0 0 -3.3531 7.6834 -4.4954 C 0 0 0 0 0 0 -2.6781 6.6962 -3.7504 C 0 0 0 0 0 0 1.3498 1.9001 0.1668 C 0 0 0 0 0 0 2.2947 0.8332 0.2280 C 0 0 0 0 0 0 1.5706 -0.3203 0.0902 C 0 0 0 0 0 0 0.2542 0.0050 0.0003 O 0 0 0 0 0 0 0.1252 1.4002 0.0393 N 0 0 0 0 0 0 1.9106 -1.7402 0.0256 C 0 0 0 0 0 0 3.0362 -2.1965 -0.6925 C 0 0 0 0 0 0 3.3559 -3.5673 -0.7324 C 0 0 0 0 0 0 2.5531 -4.5198 -0.0677 C 0 0 0 0 0 0 1.4148 -4.0617 0.6312 C 0 0 0 0 0 0 1.0959 -2.6904 0.6750 C 0 0 0 0 0 0 2.8944 -5.9545 -0.1042 C 0 0 0 0 0 0 1.8916 -6.9346 -0.2819 C 0 0 0 0 0 0 2.2163 -8.3049 -0.3170 C 0 0 0 0 0 0 3.5544 -8.7151 -0.1731 C 0 0 0 0 0 0 4.5642 -7.7517 0.0052 C 0 0 0 0 0 0 4.2339 -6.3827 0.0387 C 0 0 0 0 0 0 3.7807 0.9632 0.3453 C 0 0 0 0 0 0 4.3819 1.8897 -0.1904 O 0 0 0 0 0 0 4.3950 0.0514 1.1036 N 0 0 0 0 0 0 5.8281 -0.0199 1.3288 C 0 0 0 0 0 0 6.0942 -0.8857 2.5667 C 0 0 0 0 0 0 5.3243 -2.0735 2.4805 O 0 0 0 0 0 0 2.6196 7.9493 2.3024 H 0 0 0 0 0 0 3.8543 7.8536 1.0220 H 0 0 0 0 0 0 2.7921 9.2519 1.1325 H 0 0 0 0 0 0 3.2967 5.7398 1.9067 H 0 0 0 0 0 0 3.0322 3.3170 1.7864 H 0 0 0 0 0 0 0.0379 3.7326 -1.2507 H 0 0 0 0 0 0 -0.3059 5.2937 -2.9295 H 0 0 0 0 0 0 -1.5535 5.3607 -1.6789 H 0 0 0 0 0 0 -0.1735 8.6279 -2.4490 H 0 0 0 0 0 0 -1.3642 10.3638 -3.7600 H 0 0 0 0 0 0 -3.3967 9.7674 -5.0696 H 0 0 0 0 0 0 -4.2336 7.4228 -5.0644 H 0 0 0 0 0 0 -3.0447 5.6800 -3.7528 H 0 0 0 0 0 0 3.6648 -1.4932 -1.2193 H 0 0 0 0 0 0 4.2244 -3.8887 -1.2885 H 0 0 0 0 0 0 0.7822 -4.7661 1.1514 H 0 0 0 0 0 0 0.2215 -2.3636 1.2199 H 0 0 0 0 0 0 0.8609 -6.6350 -0.4037 H 0 0 0 0 0 0 1.4376 -9.0405 -0.4573 H 0 0 0 0 0 0 3.8055 -9.7658 -0.2002 H 0 0 0 0 0 0 5.5930 -8.0617 0.1177 H 0 0 0 0 0 0 5.0186 -5.6549 0.1850 H 0 0 0 0 0 0 3.8761 -0.7150 1.5131 H 0 0 0 0 0 0 6.2952 -0.4622 0.4476 H 0 0 0 0 0 0 6.2582 0.9753 1.4572 H 0 0 0 0 0 0 7.1553 -1.1288 2.6419 H 0 0 0 0 0 0 5.8198 -0.3464 3.4749 H 0 0 0 0 0 0 5.5307 -2.6309 3.2175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 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 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC02484460 > 13.6416 > 7.72955e-05 > 1 $$$$ ZINC02504642 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.2752 0.4804 -5.4877 C 0 0 0 0 0 0 -6.8199 0.0501 -4.2210 O 0 0 0 0 0 0 -5.2369 0.1045 -3.8648 P 0 0 0 0 0 0 -4.8955 -0.1339 -2.4360 O 0 0 0 0 0 0 -4.6359 -0.9899 -4.8985 O 0 0 0 0 0 0 -4.6839 -2.3521 -4.5369 C 0 0 0 0 0 0 -4.7576 1.5131 -4.5204 O 0 0 0 0 0 0 -5.0852 2.7801 -4.1065 C 0 0 0 0 0 0 -5.8354 3.0400 -2.9360 C 0 0 0 0 0 0 -6.1295 4.3648 -2.5609 C 0 0 0 0 0 0 -5.6916 5.4450 -3.3539 C 0 0 0 0 0 0 -4.9634 5.1855 -4.5324 C 0 0 0 0 0 0 -4.6549 3.8624 -4.8992 C 0 0 0 0 0 0 -6.0010 6.8762 -2.9299 C 0 0 0 0 0 0 -4.8263 7.8764 -2.9529 C 0 0 1 0 0 0 -4.4735 8.0303 -3.9733 H 0 0 0 0 0 0 -5.2478 9.2393 -2.3983 C 0 0 0 0 0 0 -4.9746 9.4692 -1.1948 O 0 0 0 0 0 0 -3.7364 7.4213 -2.1075 N 0 0 0 0 0 0 -2.5266 6.9254 -2.5181 C 0 0 0 0 0 0 -2.1998 6.6325 -3.6688 O 0 0 0 0 0 0 -1.7402 6.8060 -1.4445 O 0 0 0 0 0 0 -0.4264 6.2852 -1.5746 C 0 0 0 0 0 0 -0.1796 5.1909 -0.5237 C 0 0 1 0 0 0 -0.9238 3.8865 -0.7929 C 0 0 0 0 0 0 -2.3164 3.6929 -0.8666 C 0 0 0 0 0 0 -2.7997 2.3909 -1.1192 C 0 0 0 0 0 0 -1.9056 1.3105 -1.2968 C 0 0 0 0 0 0 -0.5107 1.5146 -1.2154 C 0 0 0 0 0 0 -0.0384 2.8142 -0.9580 C 0 0 0 0 0 0 1.3204 3.3137 -0.8037 C 0 0 0 0 0 0 1.2574 4.6867 -0.5430 C 0 0 0 0 0 0 2.4261 5.4420 -0.3326 C 0 0 0 0 0 0 3.6724 4.7810 -0.3977 C 0 0 0 0 0 0 3.7369 3.3929 -0.6658 C 0 0 0 0 0 0 2.5558 2.6456 -0.8702 C 0 0 0 0 0 0 -7.2785 1.5695 -5.5424 H 0 0 0 0 0 0 -6.6389 0.0966 -6.2862 H 0 0 0 0 0 0 -8.2916 0.1276 -5.6577 H 0 0 0 0 0 0 -4.2886 -2.9703 -5.3418 H 0 0 0 0 0 0 -4.0887 -2.5273 -3.6396 H 0 0 0 0 0 0 -5.7109 -2.6577 -4.3332 H 0 0 0 0 0 0 -6.1787 2.2371 -2.3007 H 0 0 0 0 0 0 -6.6855 4.5523 -1.6540 H 0 0 0 0 0 0 -4.6095 6.0058 -5.1402 H 0 0 0 0 0 0 -4.0730 3.6822 -5.7903 H 0 0 0 0 0 0 -6.4304 6.8673 -1.9269 H 0 0 0 0 0 0 -6.7900 7.2554 -3.5806 H 0 0 0 0 0 0 -3.7831 7.8448 -1.1867 H 0 0 0 0 0 0 0.2664 7.1118 -1.4197 H 0 0 0 0 0 0 -0.2217 5.8868 -2.5694 H 0 0 0 0 0 0 -0.4218 5.5518 0.4762 H 0 0 0 0 0 0 -3.0049 4.5170 -0.7402 H 0 0 0 0 0 0 -3.8635 2.2151 -1.1817 H 0 0 0 0 0 0 -2.3022 0.3249 -1.4946 H 0 0 0 0 0 0 0.1755 0.6919 -1.3451 H 0 0 0 0 0 0 2.3718 6.5015 -0.1282 H 0 0 0 0 0 0 4.5833 5.3406 -0.2423 H 0 0 0 0 0 0 4.6965 2.8997 -0.7134 H 0 0 0 0 0 0 2.5970 1.5858 -1.0723 H 0 0 0 0 0 0 -5.8480 10.0112 -3.1729 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 42 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 14 1 0 0 0 12 13 1 0 0 0 12 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 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 61 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 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC02504642 > 15_S_19_17_14_16 > 24_ANR_23_25_32_52 > -45.5275 > 9.00923e-05 > 1 > 15_S_19_17_14_16 > 24_ANR_23_25_32_52 $$$$ ZINC02505572 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -7.3474 4.3122 0.5268 C 0 0 0 0 0 0 -7.3277 3.9785 -0.8418 C 0 0 0 0 0 0 -6.5150 4.7066 -1.7331 C 0 0 0 0 0 0 -5.7173 5.7686 -1.2586 C 0 0 0 0 0 0 -5.7422 6.1020 0.1110 C 0 0 0 0 0 0 -6.5563 5.3766 1.0021 C 0 0 0 0 0 0 -4.8303 6.5449 -2.2208 C 0 0 0 0 0 0 -5.4857 7.8185 -2.8206 C 0 0 2 0 0 0 -6.5040 7.5686 -3.1203 H 0 0 0 0 0 0 -4.7434 8.3532 -4.0835 C 0 0 2 0 0 0 -5.2597 9.2713 -4.3713 H 0 0 0 0 0 0 -4.8913 7.4113 -5.2868 C 0 0 0 0 0 0 -3.9585 6.3665 -5.5387 C 0 0 0 0 0 0 -4.1219 5.4878 -6.6331 C 0 0 0 0 0 0 -5.2409 5.6748 -7.4580 C 0 0 0 0 0 0 -6.1566 6.6778 -7.2170 C 0 0 0 0 0 0 -6.0143 7.5627 -6.1365 C 0 0 0 0 0 0 -7.1377 6.6318 -8.1543 O 0 0 0 0 0 0 -6.8067 5.5636 -9.0021 C 0 0 0 0 0 0 -5.6167 4.9676 -8.5544 O 0 0 0 0 0 0 -3.3931 8.8223 -3.7449 N 0 0 0 0 0 0 -2.2901 8.9870 -4.5544 C 0 0 0 0 0 0 -2.2201 8.8540 -5.7758 O 0 0 0 0 0 0 -1.2542 9.2866 -3.7648 O 0 0 0 0 0 0 0.0730 9.1569 -4.2491 C 0 0 0 0 0 0 0.8802 8.2075 -3.3443 C 0 0 1 0 0 0 0.3656 6.7703 -3.3234 C 0 0 0 0 0 0 -0.8766 6.3126 -2.8435 C 0 0 0 0 0 0 -1.1640 4.9332 -2.9224 C 0 0 0 0 0 0 -0.2140 4.0323 -3.4584 C 0 0 0 0 0 0 1.0403 4.4980 -3.9122 C 0 0 0 0 0 0 1.3140 5.8754 -3.8308 C 0 0 0 0 0 0 2.5109 6.6278 -4.1799 C 0 0 0 0 0 0 2.2849 7.9771 -3.8855 C 0 0 0 0 0 0 3.2826 8.9462 -4.0997 C 0 0 0 0 0 0 4.5232 8.5256 -4.6275 C 0 0 0 0 0 0 4.7510 7.1618 -4.9295 C 0 0 0 0 0 0 3.7425 6.1985 -4.7052 C 0 0 0 0 0 0 -5.5929 8.9268 -1.7546 C 0 0 0 0 0 0 -4.5501 9.2027 -1.1133 O 0 0 0 0 0 0 -7.9769 3.7622 1.2097 H 0 0 0 0 0 0 -7.9413 3.1710 -1.2114 H 0 0 0 0 0 0 -6.5084 4.4573 -2.7841 H 0 0 0 0 0 0 -5.1501 6.9347 0.4687 H 0 0 0 0 0 0 -6.5789 5.6507 2.0461 H 0 0 0 0 0 0 -4.5418 5.8595 -3.0125 H 0 0 0 0 0 0 -3.9015 6.8031 -1.7115 H 0 0 0 0 0 0 -3.1054 6.2441 -4.8880 H 0 0 0 0 0 0 -3.4093 4.7013 -6.8275 H 0 0 0 0 0 0 -6.7469 8.3355 -5.9562 H 0 0 0 0 0 0 -7.6110 4.8277 -8.9898 H 0 0 0 0 0 0 -6.6686 5.9358 -10.0175 H 0 0 0 0 0 0 -3.2780 9.0679 -2.7626 H 0 0 0 0 0 0 0.5318 10.1452 -4.2601 H 0 0 0 0 0 0 0.1045 8.7861 -5.2747 H 0 0 0 0 0 0 0.9326 8.5904 -2.3247 H 0 0 0 0 0 0 -1.6004 6.9990 -2.4264 H 0 0 0 0 0 0 -2.1182 4.5689 -2.5679 H 0 0 0 0 0 0 -0.4484 2.9795 -3.5116 H 0 0 0 0 0 0 1.7741 3.8123 -4.3074 H 0 0 0 0 0 0 3.1036 9.9863 -3.8692 H 0 0 0 0 0 0 5.3038 9.2515 -4.8027 H 0 0 0 0 0 0 5.7043 6.8536 -5.3328 H 0 0 0 0 0 0 3.9114 5.1558 -4.9284 H 0 0 0 0 0 0 -6.6870 9.5200 -1.6453 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 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 18 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 34 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC02505572 > 8_R_39_10_7_9 > 10_R_21_12_8_11 > 26_ANR_25_27_34_56 > 12.8216 > 9.1252e-05 > 1 > 8_R_39_10_7_9 > 10_R_21_12_8_11 > 26_ANR_25_27_34_56 $$$$ ZINC02505617 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.0332 2.9861 -1.4920 C 0 0 0 0 0 0 -6.3529 4.4563 -1.2205 C 0 0 0 0 0 0 -5.2051 5.2377 -1.5228 O 0 0 0 0 0 0 -5.4566 6.5882 -1.5447 C 0 0 0 0 0 0 -5.8071 7.2285 -0.3400 C 0 0 0 0 0 0 -6.0849 8.6017 -0.3199 C 0 0 0 0 0 0 -6.0434 9.3441 -1.5127 C 0 0 0 0 0 0 -6.3617 10.7178 -1.4614 C 0 0 0 0 0 0 -6.3625 11.4912 -2.6344 C 0 0 0 0 0 0 -6.0539 10.8845 -3.8627 C 0 0 0 0 0 0 -5.7265 9.5166 -3.9158 C 0 0 0 0 0 0 -5.6961 8.7178 -2.7431 C 0 0 0 0 0 0 -5.3493 7.3295 -2.7545 C 0 0 0 0 0 0 -4.8442 6.6065 -4.0287 C 0 0 2 0 0 0 -4.5975 7.3386 -4.7903 H 0 0 0 0 0 0 -5.8751 5.6397 -4.6662 C 0 0 0 0 0 0 -7.1184 6.3380 -5.2177 C 0 0 0 0 0 0 -6.9374 7.2535 -6.0505 O 0 0 0 0 0 0 -3.5565 5.9091 -3.8789 N 0 0 0 0 0 0 -2.4840 6.3268 -3.1180 C 0 0 0 0 0 0 -2.3279 7.4091 -2.5535 O 0 0 0 0 0 0 -1.5911 5.3316 -3.0862 O 0 0 0 0 0 0 -0.4253 5.4702 -2.2861 C 0 0 0 0 0 0 -0.7110 5.2235 -0.7904 C 0 0 1 0 0 0 -1.1015 3.7828 -0.4785 C 0 0 0 0 0 0 -2.2309 3.0846 -0.9450 C 0 0 0 0 0 0 -2.4028 1.7418 -0.5435 C 0 0 0 0 0 0 -1.4656 1.1221 0.3164 C 0 0 0 0 0 0 -0.3440 1.8379 0.7903 C 0 0 0 0 0 0 -0.1801 3.1732 0.3808 C 0 0 0 0 0 0 0.8490 4.1478 0.7139 C 0 0 0 0 0 0 0.5496 5.3445 0.0542 C 0 0 0 0 0 0 1.3624 6.4829 0.2047 C 0 0 0 0 0 0 2.5009 6.3881 1.0350 C 0 0 0 0 0 0 2.8084 5.1760 1.6979 C 0 0 0 0 0 0 1.9798 4.0424 1.5430 C 0 0 0 0 0 0 -6.9082 2.3610 -1.3163 H 0 0 0 0 0 0 -5.7215 2.8437 -2.5269 H 0 0 0 0 0 0 -5.2320 2.6380 -0.8425 H 0 0 0 0 0 0 -6.6409 4.5826 -0.1766 H 0 0 0 0 0 0 -7.2004 4.7713 -1.8334 H 0 0 0 0 0 0 -5.8559 6.6626 0.5769 H 0 0 0 0 0 0 -6.3498 9.0767 0.6119 H 0 0 0 0 0 0 -6.6195 11.1813 -0.5214 H 0 0 0 0 0 0 -6.6192 12.5389 -2.5969 H 0 0 0 0 0 0 -6.0831 11.4571 -4.7776 H 0 0 0 0 0 0 -5.5489 9.1046 -4.8959 H 0 0 0 0 0 0 -5.4262 5.1218 -5.5123 H 0 0 0 0 0 0 -6.1826 4.8702 -3.9631 H 0 0 0 0 0 0 -3.4874 4.9791 -4.2528 H 0 0 0 0 0 0 0.0060 6.4618 -2.4315 H 0 0 0 0 0 0 0.3190 4.7566 -2.6391 H 0 0 0 0 0 0 -1.4708 5.9054 -0.4058 H 0 0 0 0 0 0 -2.9506 3.5647 -1.5945 H 0 0 0 0 0 0 -3.2596 1.1861 -0.8960 H 0 0 0 0 0 0 -1.6130 0.0952 0.6167 H 0 0 0 0 0 0 0.3694 1.3731 1.4538 H 0 0 0 0 0 0 1.1190 7.4067 -0.3009 H 0 0 0 0 0 0 3.1397 7.2495 1.1659 H 0 0 0 0 0 0 3.6812 5.1183 2.3314 H 0 0 0 0 0 0 2.2051 3.1171 2.0517 H 0 0 0 0 0 0 -8.2270 5.8844 -4.8587 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 62 1 0 0 0 19 20 1 0 0 0 19 50 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 51 1 0 0 0 23 52 1 0 0 0 24 32 1 0 0 0 24 25 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 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02505617 > 14_S_19_13_16_15 > 24_ANR_23_25_32_53 > 15.3639 > 7.22696e-05 > 1 > 14_S_19_13_16_15 > 24_ANR_23_25_32_53 $$$$ ZINC02505621 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.3269 3.8453 -8.3923 C 0 0 0 0 0 0 -4.1924 3.5440 -7.2565 N 0 0 0 0 0 0 -4.6475 2.1602 -7.1935 C 0 0 0 0 0 0 -4.3787 4.4129 -6.2250 C 0 0 0 0 0 0 -4.1449 3.9346 -4.9164 C 0 0 0 0 0 0 -4.2982 4.7730 -3.8008 C 0 0 0 0 0 0 -4.6928 6.1157 -3.9623 C 0 0 0 0 0 0 -4.9465 6.6080 -5.2618 C 0 0 0 0 0 0 -4.7940 5.7697 -6.3922 C 0 0 0 0 0 0 -5.1097 6.3368 -7.7005 C 0 0 0 0 0 0 -5.3582 6.7846 -8.7426 N 0 0 0 0 0 0 -5.3444 7.8959 -5.4264 F 0 0 0 0 0 0 -4.8359 7.0102 -2.7273 C 0 0 1 0 0 0 -5.1294 8.0064 -3.0588 H 0 0 0 0 0 0 -5.9894 6.4926 -1.8151 C 0 0 0 0 0 0 -6.1522 7.2218 -0.4744 C 0 0 0 0 0 0 -5.1530 7.2744 0.2808 O 0 0 0 0 0 0 -3.6008 7.2251 -1.9639 N 0 0 0 0 0 0 -2.2895 7.0112 -2.3311 C 0 0 0 0 0 0 -1.8496 6.7549 -3.4530 O 0 0 0 0 0 0 -1.5470 7.0784 -1.2240 O 0 0 0 0 0 0 -0.2774 6.4496 -1.1820 C 0 0 0 0 0 0 -0.2183 5.4476 -0.0136 C 0 0 1 0 0 0 -1.2152 4.2962 -0.1207 C 0 0 0 0 0 0 -2.6212 4.3728 -0.0740 C 0 0 0 0 0 0 -3.3651 3.1803 -0.1957 C 0 0 0 0 0 0 -2.7090 1.9359 -0.3457 C 0 0 0 0 0 0 -1.2980 1.8667 -0.3613 C 0 0 0 0 0 0 -0.5664 3.0621 -0.2397 C 0 0 0 0 0 0 0.8700 3.2932 -0.1759 C 0 0 0 0 0 0 1.0891 4.6665 -0.0203 C 0 0 0 0 0 0 2.3911 5.1875 0.0970 C 0 0 0 0 0 0 3.4796 4.2889 0.0482 C 0 0 0 0 0 0 3.2589 2.9004 -0.1134 C 0 0 0 0 0 0 1.9465 2.3900 -0.2252 C 0 0 0 0 0 0 -2.6900 2.9941 -8.6360 H 0 0 0 0 0 0 -3.9216 4.0884 -9.2739 H 0 0 0 0 0 0 -2.6731 4.6922 -8.1772 H 0 0 0 0 0 0 -5.5253 2.0661 -6.5520 H 0 0 0 0 0 0 -4.9226 1.7964 -8.1843 H 0 0 0 0 0 0 -3.8628 1.5146 -6.7973 H 0 0 0 0 0 0 -3.8172 2.9192 -4.7521 H 0 0 0 0 0 0 -4.0901 4.3945 -2.8105 H 0 0 0 0 0 0 -6.9354 6.5388 -2.3547 H 0 0 0 0 0 0 -5.8321 5.4451 -1.5635 H 0 0 0 0 0 0 -3.7716 7.3937 -0.9683 H 0 0 0 0 0 0 0.4863 7.2171 -1.0600 H 0 0 0 0 0 0 -0.0502 5.9253 -2.1116 H 0 0 0 0 0 0 -0.3489 5.9534 0.9435 H 0 0 0 0 0 0 -3.1320 5.3194 0.0538 H 0 0 0 0 0 0 -4.4448 3.2294 -0.1677 H 0 0 0 0 0 0 -3.2937 1.0326 -0.4344 H 0 0 0 0 0 0 -0.7925 0.9177 -0.4543 H 0 0 0 0 0 0 2.5544 6.2485 0.2186 H 0 0 0 0 0 0 4.4884 4.6654 0.1343 H 0 0 0 0 0 0 4.1001 2.2240 -0.1486 H 0 0 0 0 0 0 1.7706 1.3312 -0.3419 H 0 0 0 0 0 0 -7.2826 7.6827 -0.2138 O 0 5 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 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 58 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 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 31 1 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 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02505621 > 13_R_18_7_15_14 > 23_ANR_22_24_31_49 > 20.9425 > 8.69451e-05 > 1 > 13_R_18_7_15_14 > 23_ANR_22_24_31_49 $$$$ ZINC02505630 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.8708 8.4388 -2.1221 C 0 0 0 0 0 0 -8.9781 7.5484 -1.4708 O 0 0 0 0 0 0 -8.5599 7.8625 -0.1975 C 0 0 0 0 0 0 -8.9028 9.0557 0.4837 C 0 0 0 0 0 0 -8.4254 9.2915 1.7876 C 0 0 0 0 0 0 -7.6009 8.3578 2.4448 C 0 0 0 0 0 0 -7.2591 7.1706 1.7567 C 0 0 0 0 0 0 -7.7357 6.9250 0.4533 C 0 0 0 0 0 0 -6.4333 6.2341 2.4023 C 0 0 0 0 0 0 -5.9630 6.5121 3.7010 C 0 0 0 0 0 0 -6.3740 7.7228 4.3094 C 0 0 0 0 0 0 -7.1686 8.6222 3.6907 N 0 0 0 0 0 0 -5.8804 8.1327 5.9149 Cl 0 0 0 0 0 0 -5.0527 5.4871 4.3960 C 0 0 1 0 0 0 -4.6023 5.9556 5.2690 H 0 0 0 0 0 0 -5.8323 4.2376 4.9136 C 0 0 0 0 0 0 -6.2292 3.1840 3.8640 C 0 0 0 0 0 0 -5.3415 2.7847 3.0736 O 0 0 0 0 0 0 -3.9114 5.0851 3.5728 N 0 0 0 0 0 0 -3.0219 5.9203 2.9333 C 0 0 0 0 0 0 -2.8882 7.1337 3.1005 O 0 0 0 0 0 0 -2.3073 5.1899 2.0813 O 0 0 0 0 0 0 -1.3199 5.8160 1.2840 C 0 0 0 0 0 0 -0.8329 4.8531 0.1901 C 0 0 2 0 0 0 -0.0825 3.6378 0.7247 C 0 0 0 0 0 0 -0.5804 2.6329 1.5758 C 0 0 0 0 0 0 0.2850 1.5837 1.9539 C 0 0 0 0 0 0 1.6180 1.5444 1.4806 C 0 0 0 0 0 0 2.1030 2.5524 0.6178 C 0 0 0 0 0 0 1.2326 3.5933 0.2478 C 0 0 0 0 0 0 1.4407 4.7381 -0.6278 C 0 0 0 0 0 0 0.2514 5.4733 -0.6807 C 0 0 0 0 0 0 0.1480 6.6357 -1.4671 C 0 0 0 0 0 0 1.2804 7.0504 -2.2021 C 0 0 0 0 0 0 2.4848 6.3094 -2.1463 C 0 0 0 0 0 0 2.5737 5.1418 -1.3561 C 0 0 0 0 0 0 -10.7962 8.5596 -1.5572 H 0 0 0 0 0 0 -9.4125 9.4156 -2.2820 H 0 0 0 0 0 0 -10.1321 8.0335 -3.0995 H 0 0 0 0 0 0 -9.5309 9.8050 0.0290 H 0 0 0 0 0 0 -8.6888 10.1978 2.3080 H 0 0 0 0 0 0 -7.4723 6.0060 -0.0499 H 0 0 0 0 0 0 -6.1600 5.3046 1.9208 H 0 0 0 0 0 0 -5.2101 3.7085 5.6344 H 0 0 0 0 0 0 -6.7219 4.5497 5.4607 H 0 0 0 0 0 0 -3.9568 4.1203 3.2374 H 0 0 0 0 0 0 -0.4882 6.1342 1.9137 H 0 0 0 0 0 0 -1.7393 6.7102 0.8205 H 0 0 0 0 0 0 -1.6631 4.5241 -0.4357 H 0 0 0 0 0 0 -1.6013 2.6607 1.9342 H 0 0 0 0 0 0 -0.0806 0.8061 2.6093 H 0 0 0 0 0 0 2.2666 0.7341 1.7785 H 0 0 0 0 0 0 3.1163 2.5227 0.2473 H 0 0 0 0 0 0 -0.7740 7.1978 -1.5066 H 0 0 0 0 0 0 1.2252 7.9407 -2.8116 H 0 0 0 0 0 0 3.3430 6.6377 -2.7139 H 0 0 0 0 0 0 3.4883 4.5698 -1.3123 H 0 0 0 0 0 0 -7.4120 2.7840 3.8795 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 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 58 1 0 0 0 19 20 1 0 0 0 19 46 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 47 1 0 0 0 23 48 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02505630 > 14_R_19_10_16_15 > 24_ANS_23_25_32_49 > -16.0389 > 0.000119639 > 1 > 14_R_19_10_16_15 > 24_ANS_23_25_32_49 $$$$ ZINC02506383 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.1751 9.1408 1.4860 C 0 0 0 0 0 0 -0.4954 7.7925 1.3676 C 0 0 0 0 0 0 0.6788 7.5250 2.0985 C 0 0 0 0 0 0 1.3087 6.2698 1.9901 C 0 0 0 0 0 0 0.7752 5.2643 1.1514 C 0 0 0 0 0 0 -0.4076 5.5413 0.4231 C 0 0 0 0 0 0 -1.0379 6.7966 0.5315 C 0 0 0 0 0 0 1.4701 3.9462 1.0605 C 0 0 0 0 0 0 2.4905 3.6756 1.6997 O 0 0 0 0 0 0 0.8693 3.0953 0.1943 O 0 0 0 0 0 0 1.3527 1.8193 0.0535 C 0 0 0 0 0 0 2.1102 1.4934 -1.0887 C 0 0 0 0 0 0 2.5975 0.1861 -1.2676 C 0 0 0 0 0 0 2.3205 -0.8141 -0.3091 C 0 0 0 0 0 0 1.5435 -0.4879 0.8240 C 0 0 0 0 0 0 1.0460 0.8263 1.0134 C 0 0 0 0 0 0 0.2631 1.2034 2.0853 O 0 0 0 0 0 0 0.0672 0.2750 3.1409 C 0 0 0 0 0 0 2.8177 -2.1903 -0.4676 C 0 0 0 0 0 0 3.5036 -2.5550 -1.4912 N 0 0 0 0 0 0 3.9145 -3.8453 -1.5363 N 0 0 0 0 0 0 4.6285 -4.3841 -2.5357 C 0 0 0 0 0 0 4.9872 -3.7572 -3.5317 O 0 0 0 0 0 0 4.9967 -5.8629 -2.3927 C 0 0 0 0 0 0 4.4681 -6.3793 -1.1701 O 0 0 0 0 0 0 4.7021 -7.7033 -0.8696 C 0 0 0 0 0 0 5.4340 -8.5914 -1.6971 C 0 0 0 0 0 0 5.6254 -9.9324 -1.3113 C 0 0 0 0 0 0 5.0905 -10.4052 -0.0970 C 0 0 0 0 0 0 5.2801 -11.7471 0.2926 C 0 0 0 0 0 0 4.7419 -12.2116 1.5087 C 0 0 0 0 0 0 4.0132 -11.3367 2.3378 C 0 0 0 0 0 0 3.8213 -9.9954 1.9526 C 0 0 0 0 0 0 4.3582 -9.5253 0.7360 C 0 0 0 0 0 0 4.1702 -8.1843 0.3439 C 0 0 0 0 0 0 -0.4480 9.9264 1.6939 H 0 0 0 0 0 0 -1.6927 9.3988 0.5617 H 0 0 0 0 0 0 -1.9045 9.1240 2.2960 H 0 0 0 0 0 0 1.1025 8.2791 2.7461 H 0 0 0 0 0 0 2.2095 6.0801 2.5574 H 0 0 0 0 0 0 -0.8476 4.7968 -0.2246 H 0 0 0 0 0 0 -1.9406 6.9898 -0.0301 H 0 0 0 0 0 0 2.3257 2.2516 -1.8272 H 0 0 0 0 0 0 3.1855 -0.0422 -2.1461 H 0 0 0 0 0 0 1.3302 -1.2652 1.5409 H 0 0 0 0 0 0 -0.4962 -0.5965 2.8054 H 0 0 0 0 0 0 1.0166 -0.0485 3.5700 H 0 0 0 0 0 0 -0.5070 0.7517 3.9352 H 0 0 0 0 0 0 2.5851 -2.9091 0.3200 H 0 0 0 0 0 0 3.6663 -4.4427 -0.7606 H 0 0 0 0 0 0 4.5894 -6.4038 -3.2482 H 0 0 0 0 0 0 6.0839 -5.9506 -2.4109 H 0 0 0 0 0 0 5.8613 -8.2722 -2.6353 H 0 0 0 0 0 0 6.1856 -10.5960 -1.9535 H 0 0 0 0 0 0 5.8377 -12.4249 -0.3372 H 0 0 0 0 0 0 4.8884 -13.2402 1.8053 H 0 0 0 0 0 0 3.6012 -11.6947 3.2702 H 0 0 0 0 0 0 3.2611 -9.3318 2.5951 H 0 0 0 0 0 0 3.6120 -7.5126 0.9785 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 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 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 35 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC02506383 > 34.9337 > 8.92235e-05 > 1 $$$$ ZINC02507608 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.6066 -1.9260 -0.1163 C 0 0 0 0 0 0 0.7368 -0.4227 0.0089 C 0 0 0 0 0 0 -0.4162 0.3814 0.1212 C 0 0 0 0 0 0 -0.2945 1.7799 0.2367 C 0 0 0 0 0 0 0.9799 2.3835 0.2357 C 0 0 0 0 0 0 2.1324 1.5785 0.1270 C 0 0 0 0 0 0 2.0118 0.1799 0.0117 C 0 0 0 0 0 0 1.1117 3.8893 0.3621 C 0 0 0 0 0 0 1.3381 4.3343 2.1053 S 0 0 0 0 0 0 1.4117 6.1418 1.9004 C 0 0 0 0 0 0 1.6337 6.9004 3.2267 C 0 0 1 0 0 0 2.5962 6.5660 3.6192 H 0 0 0 0 0 0 1.6428 8.4579 3.1159 C 0 0 2 0 0 0 0.6197 8.8369 3.1598 H 0 0 0 0 0 0 2.3437 9.0592 1.8712 C 0 0 0 0 0 0 1.5121 8.9658 0.5851 C 0 0 0 0 0 0 0.2664 8.9178 0.6868 O 0 0 0 0 0 0 2.3366 8.9535 4.2567 O 0 0 0 0 0 0 0.5749 6.4808 4.1412 N 0 0 0 0 0 0 0.6288 6.5767 5.5120 C 0 0 0 0 0 0 1.5313 7.0838 6.1759 O 0 0 0 0 0 0 -0.4745 6.0289 6.0147 O 0 0 0 0 0 0 -0.6573 6.0132 7.4213 C 0 0 0 0 0 0 -1.9621 5.2861 7.7814 C 0 0 2 0 0 0 -3.2230 6.0400 7.3710 C 0 0 0 0 0 0 -3.6069 6.4233 6.0720 C 0 0 0 0 0 0 -4.8215 7.1244 5.9091 C 0 0 0 0 0 0 -5.6328 7.4267 7.0281 C 0 0 0 0 0 0 -5.2410 7.0314 8.3262 C 0 0 0 0 0 0 -4.0280 6.3359 8.4773 C 0 0 0 0 0 0 -3.3803 5.8081 9.6697 C 0 0 0 0 0 0 -2.1841 5.1931 9.2848 C 0 0 0 0 0 0 -1.3424 4.5808 10.2319 C 0 0 0 0 0 0 -1.7312 4.6059 11.5893 C 0 0 0 0 0 0 -2.9394 5.2307 11.9798 C 0 0 0 0 0 0 -3.7771 5.8383 11.0183 C 0 0 0 0 0 0 0.5385 -2.2100 -1.1665 H 0 0 0 0 0 0 1.4693 -2.4283 0.3220 H 0 0 0 0 0 0 -0.2869 -2.2826 0.3967 H 0 0 0 0 0 0 -1.3984 -0.0680 0.1218 H 0 0 0 0 0 0 -1.1805 2.3913 0.3294 H 0 0 0 0 0 0 3.1111 2.0363 0.1374 H 0 0 0 0 0 0 2.9029 -0.4246 -0.0714 H 0 0 0 0 0 0 1.9613 4.2450 -0.2225 H 0 0 0 0 0 0 0.2226 4.3834 -0.0320 H 0 0 0 0 0 0 2.2209 6.3612 1.2031 H 0 0 0 0 0 0 0.4842 6.4666 1.4275 H 0 0 0 0 0 0 2.5267 10.1214 2.0298 H 0 0 0 0 0 0 3.3171 8.5963 1.7133 H 0 0 0 0 0 0 2.0612 8.4298 5.0072 H 0 0 0 0 0 0 -0.2333 6.0266 3.7485 H 0 0 0 0 0 0 0.1890 5.4999 7.8799 H 0 0 0 0 0 0 -0.6691 7.0325 7.8103 H 0 0 0 0 0 0 -1.9779 4.2839 7.3523 H 0 0 0 0 0 0 -2.9848 6.1961 5.2182 H 0 0 0 0 0 0 -5.1286 7.4357 4.9208 H 0 0 0 0 0 0 -6.5578 7.9663 6.8875 H 0 0 0 0 0 0 -5.8565 7.2595 9.1832 H 0 0 0 0 0 0 -0.4202 4.1055 9.9297 H 0 0 0 0 0 0 -1.0997 4.1453 12.3352 H 0 0 0 0 0 0 -3.2240 5.2437 13.0217 H 0 0 0 0 0 0 -4.7005 6.3158 11.3098 H 0 0 0 0 0 0 2.1479 8.8490 -0.4832 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 63 1 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 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 32 1 0 0 0 24 25 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 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02507608 > 11_R_19_10_13_12 > 13_S_18_11_15_14 > 24_ANS_23_25_32_54 > -14.9498 > 7.23922e-05 > 1 > 11_R_19_10_13_12 > 13_S_18_11_15_14 > 24_ANS_23_25_32_54 $$$$ ZINC02507664 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.6487 -8.0184 -2.7751 C 0 0 0 0 0 0 3.1869 -7.0665 -3.6813 O 0 0 0 0 0 0 3.7660 -5.9301 -3.1625 C 0 0 0 0 0 0 4.2692 -4.9939 -4.0880 C 0 0 0 0 0 0 4.8745 -3.8002 -3.6516 C 0 0 0 0 0 0 4.9844 -3.5329 -2.2725 C 0 0 0 0 0 0 4.4905 -4.4633 -1.3366 C 0 0 0 0 0 0 3.8821 -5.6544 -1.7770 C 0 0 0 0 0 0 5.5802 -2.3333 -1.8321 N 0 0 0 0 0 0 4.9560 -1.2295 -1.3917 C 0 0 0 0 0 0 5.8313 -0.2708 -1.0694 N 0 0 0 0 0 0 7.0915 -0.8058 -1.3174 N 0 0 0 0 0 0 6.8887 -2.0483 -1.7706 C 0 0 0 0 0 0 8.1501 -3.1882 -2.2418 S 0 0 0 0 0 0 9.6162 -2.1874 -1.8071 C 0 0 0 0 0 0 10.9593 -2.8734 -2.0606 C 0 0 0 0 0 0 11.9906 -2.3058 -1.7107 O 0 0 0 0 0 0 10.9148 -4.0795 -2.6538 N 0 0 0 0 0 0 11.9666 -4.9627 -3.0187 C 0 0 0 0 0 0 11.6074 -6.2869 -3.3495 C 0 0 0 0 0 0 12.5892 -7.2203 -3.7338 C 0 0 0 0 0 0 13.9431 -6.8416 -3.7945 C 0 0 0 0 0 0 14.3076 -5.5153 -3.4829 C 0 0 0 0 0 0 13.3278 -4.5801 -3.0971 C 0 0 0 0 0 0 14.8802 -7.7663 -4.1785 O 0 0 0 0 0 0 15.9431 -7.9866 -3.3402 C 0 0 0 0 0 0 15.7457 -8.3849 -2.0001 C 0 0 0 0 0 0 16.8525 -8.6113 -1.1584 C 0 0 0 0 0 0 18.1604 -8.4460 -1.6548 C 0 0 0 0 0 0 18.3606 -8.0565 -2.9936 C 0 0 0 0 0 0 17.2531 -7.8298 -3.8344 C 0 0 0 0 0 0 3.4681 -1.0996 -1.2925 C 0 0 0 0 0 0 3.0424 -1.9712 -0.2528 O 0 0 0 0 0 0 1.6905 -2.1177 -0.0399 C 0 0 0 0 0 0 1.2988 -3.0733 0.9192 C 0 0 0 0 0 0 -0.0627 -3.2960 1.2012 C 0 0 0 0 0 0 -1.0507 -2.5585 0.5232 C 0 0 0 0 0 0 -0.6733 -1.5985 -0.4343 C 0 0 0 0 0 0 0.6891 -1.3761 -0.7162 C 0 0 0 0 0 0 2.2206 -8.8482 -3.3374 H 0 0 0 0 0 0 3.4203 -8.4272 -2.1214 H 0 0 0 0 0 0 1.8518 -7.5857 -2.1687 H 0 0 0 0 0 0 4.1865 -5.1969 -5.1459 H 0 0 0 0 0 0 5.2532 -3.0956 -4.3780 H 0 0 0 0 0 0 4.5677 -4.2614 -0.2776 H 0 0 0 0 0 0 3.5108 -6.3393 -1.0304 H 0 0 0 0 0 0 9.5978 -1.2562 -2.3744 H 0 0 0 0 0 0 9.5655 -1.9181 -0.7514 H 0 0 0 0 0 0 9.9745 -4.4085 -2.8201 H 0 0 0 0 0 0 10.5751 -6.6020 -3.3081 H 0 0 0 0 0 0 12.3060 -8.2322 -3.9828 H 0 0 0 0 0 0 15.3428 -5.2122 -3.5385 H 0 0 0 0 0 0 13.6480 -3.5738 -2.8741 H 0 0 0 0 0 0 14.7437 -8.5128 -1.6175 H 0 0 0 0 0 0 16.6971 -8.9114 -0.1324 H 0 0 0 0 0 0 19.0096 -8.6194 -1.0093 H 0 0 0 0 0 0 19.3630 -7.9318 -3.3767 H 0 0 0 0 0 0 17.4055 -7.5324 -4.8615 H 0 0 0 0 0 0 3.0222 -1.3707 -2.2507 H 0 0 0 0 0 0 3.2083 -0.0650 -1.0634 H 0 0 0 0 0 0 2.0529 -3.6411 1.4443 H 0 0 0 0 0 0 -0.3478 -4.0314 1.9395 H 0 0 0 0 0 0 -2.0962 -2.7268 0.7392 H 0 0 0 0 0 0 -1.4311 -1.0291 -0.9528 H 0 0 0 0 0 0 0.9354 -0.6272 -1.4530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 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 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 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 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02507664 > 19.4896 > 9.68758e-05 > 1 $$$$ ZINC02507759 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.5128 1.2439 -3.6380 C 0 0 0 0 0 0 -7.6892 1.0904 -2.1219 C 0 0 0 0 0 0 -7.9728 2.3458 -1.5191 O 0 0 0 0 0 0 -6.9795 3.1547 -1.0985 C 0 0 0 0 0 0 -5.7927 2.8357 -1.2029 O 0 0 0 0 0 0 -7.4489 4.4075 -0.4757 C 0 0 0 0 0 0 -8.7339 5.0347 -0.7160 C 0 0 0 0 0 0 -8.9179 6.1667 0.0473 C 0 0 0 0 0 0 -7.5276 6.4969 1.0374 S 0 0 0 0 0 0 -6.6562 5.1110 0.4211 C 0 0 0 0 0 0 -5.3845 4.7985 0.8082 N 0 0 0 0 0 0 -4.5718 5.3886 1.7035 C 0 0 0 0 0 0 -4.8629 6.3764 2.3759 O 0 0 0 0 0 0 -3.1957 4.7446 1.8867 C 0 0 0 0 0 0 -2.9255 3.8585 0.8019 O 0 0 0 0 0 0 -1.7155 3.1920 0.7836 C 0 0 0 0 0 0 -0.7700 3.2668 1.8385 C 0 0 0 0 0 0 0.4431 2.5565 1.7693 C 0 0 0 0 0 0 0.7335 1.7599 0.6483 C 0 0 0 0 0 0 -0.1903 1.6739 -0.4108 C 0 0 0 0 0 0 -1.4138 2.3905 -0.3458 C 0 0 0 0 0 0 -2.3224 2.2948 -1.4238 C 0 0 0 0 0 0 -2.0244 1.4961 -2.5446 C 0 0 0 0 0 0 -0.8113 0.7852 -2.6004 C 0 0 0 0 0 0 0.1049 0.8749 -1.5354 C 0 0 0 0 0 0 -10.0661 7.0944 0.2041 C 0 0 0 0 0 0 -11.2141 6.6816 0.0514 O 0 0 0 0 0 0 -9.7481 8.3748 0.4664 N 0 0 0 0 0 0 -10.5910 9.4945 0.7050 C 0 0 0 0 0 0 -11.9241 9.5675 0.2333 C 0 0 0 0 0 0 -12.7064 10.7116 0.4774 C 0 0 0 0 0 0 -12.1645 11.7978 1.1871 C 0 0 0 0 0 0 -10.8372 11.7402 1.6499 C 0 0 0 0 0 0 -10.0459 10.5966 1.4107 C 0 0 0 0 0 0 -8.6168 10.5656 1.9278 C 0 0 0 0 0 0 -9.7792 4.5495 -1.6932 C 0 0 0 0 0 0 -7.3369 0.2753 -4.1060 H 0 0 0 0 0 0 -8.4021 1.6790 -4.0946 H 0 0 0 0 0 0 -6.6632 1.8850 -3.8747 H 0 0 0 0 0 0 -6.8100 0.6243 -1.6738 H 0 0 0 0 0 0 -8.5274 0.4233 -1.9205 H 0 0 0 0 0 0 -4.9568 4.0061 0.3404 H 0 0 0 0 0 0 -3.1991 4.2056 2.8350 H 0 0 0 0 0 0 -2.4423 5.5324 1.9358 H 0 0 0 0 0 0 -0.9484 3.8622 2.7203 H 0 0 0 0 0 0 1.1532 2.6224 2.5808 H 0 0 0 0 0 0 1.6670 1.2177 0.6051 H 0 0 0 0 0 0 -3.2548 2.8371 -1.4012 H 0 0 0 0 0 0 -2.7289 1.4320 -3.3610 H 0 0 0 0 0 0 -0.5821 0.1730 -3.4605 H 0 0 0 0 0 0 1.0351 0.3281 -1.5869 H 0 0 0 0 0 0 -8.7648 8.5411 0.6038 H 0 0 0 0 0 0 -12.3668 8.7577 -0.3268 H 0 0 0 0 0 0 -13.7234 10.7537 0.1159 H 0 0 0 0 0 0 -12.7659 12.6757 1.3742 H 0 0 0 0 0 0 -10.4311 12.5818 2.1920 H 0 0 0 0 0 0 -7.9113 10.5022 1.0991 H 0 0 0 0 0 0 -8.3807 11.4635 2.4993 H 0 0 0 0 0 0 -8.4653 9.7069 2.5830 H 0 0 0 0 0 0 -10.4763 5.3349 -1.9838 H 0 0 0 0 0 0 -9.3333 4.1953 -2.6223 H 0 0 0 0 0 0 -10.3683 3.7365 -1.2683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 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 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 25 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 2 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 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02507759 > 30.1792 > 6.6551e-05 > 1 $$$$ ZINC02510501 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 7.9466 0.4875 7.9400 C 0 0 0 0 0 0 8.3120 0.7051 9.3995 C 0 0 0 0 0 0 9.6259 0.4181 9.8266 C 0 0 0 0 0 0 9.9957 0.6085 11.1703 C 0 0 0 0 0 0 9.0520 1.0909 12.0941 C 0 0 0 0 0 0 7.7393 1.3802 11.6770 C 0 0 0 0 0 0 7.3537 1.1843 10.3282 C 0 0 0 0 0 0 6.0485 1.4700 9.8404 N 0 0 0 0 0 0 4.8995 1.7245 10.4901 C 0 0 0 0 0 0 4.7775 1.7627 11.7116 O 0 0 0 0 0 0 3.6697 1.9713 9.6151 C 0 0 0 0 0 0 3.9767 1.8591 7.8163 S 0 0 0 0 0 0 2.3392 2.1658 7.2360 C 0 0 0 0 0 0 1.2811 2.4491 8.0044 N 0 0 0 0 0 0 0.2044 2.6137 7.1390 N 0 0 0 0 0 0 0.6904 2.4186 5.9083 C 0 0 0 0 0 0 2.0053 2.1489 5.9378 N 0 0 0 0 0 0 2.8590 1.9080 4.8407 C 0 0 0 0 0 0 2.8761 0.6416 4.2198 C 0 0 0 0 0 0 3.7357 0.4033 3.1299 C 0 0 0 0 0 0 4.5804 1.4283 2.6606 C 0 0 0 0 0 0 4.5634 2.6939 3.2792 C 0 0 0 0 0 0 3.7021 2.9354 4.3673 C 0 0 0 0 0 0 -0.1168 2.5025 4.6537 C 0 0 0 0 0 0 -0.6319 0.8389 4.1340 S 0 0 0 0 0 0 -1.5105 1.1965 2.5856 C 0 0 0 0 0 0 -0.5427 1.4280 1.5081 N 0 0 0 0 0 0 0.0304 2.6386 1.3121 C 0 0 0 0 0 0 1.4258 2.7393 1.1158 C 0 0 0 0 0 0 2.0385 3.9958 0.9479 C 0 0 0 0 0 0 1.2601 5.1679 0.9703 C 0 0 0 0 0 0 -0.1318 5.0791 1.1598 C 0 0 0 0 0 0 -0.7431 3.8217 1.3307 C 0 0 0 0 0 0 -0.2747 0.3190 0.5836 C 0 0 0 0 0 0 -1.4879 0.0186 -0.3098 C 0 0 0 0 0 0 0.2482 -0.9346 1.3011 C 0 0 0 0 0 0 7.6477 1.4280 7.4763 H 0 0 0 0 0 0 8.7886 0.0890 7.3736 H 0 0 0 0 0 0 7.1229 -0.2221 7.8541 H 0 0 0 0 0 0 10.3603 0.0491 9.1255 H 0 0 0 0 0 0 11.0030 0.3868 11.4922 H 0 0 0 0 0 0 9.3324 1.2424 13.1262 H 0 0 0 0 0 0 7.0482 1.7581 12.4147 H 0 0 0 0 0 0 5.9398 1.4424 8.8375 H 0 0 0 0 0 0 3.2749 2.9599 9.8519 H 0 0 0 0 0 0 2.9035 1.2470 9.8941 H 0 0 0 0 0 0 2.2276 -0.1472 4.5746 H 0 0 0 0 0 0 3.7450 -0.5671 2.6548 H 0 0 0 0 0 0 5.2409 1.2433 1.8252 H 0 0 0 0 0 0 5.2112 3.4802 2.9195 H 0 0 0 0 0 0 3.6944 3.9073 4.8397 H 0 0 0 0 0 0 0.4782 2.9872 3.8832 H 0 0 0 0 0 0 -0.9965 3.1220 4.8273 H 0 0 0 0 0 0 -2.1824 2.0414 2.7316 H 0 0 0 0 0 0 -2.1435 0.3403 2.3548 H 0 0 0 0 0 0 2.0401 1.8510 1.1196 H 0 0 0 0 0 0 3.1076 4.0568 0.8074 H 0 0 0 0 0 0 1.7291 6.1329 0.8395 H 0 0 0 0 0 0 -0.7335 5.9763 1.1701 H 0 0 0 0 0 0 -1.8138 3.7781 1.4594 H 0 0 0 0 0 0 0.5174 0.6330 -0.0975 H 0 0 0 0 0 0 -2.3343 -0.3705 0.2552 H 0 0 0 0 0 0 -1.8188 0.9161 -0.8334 H 0 0 0 0 0 0 -1.2356 -0.7242 -1.0669 H 0 0 0 0 0 0 0.5420 -1.7007 0.5834 H 0 0 0 0 0 0 1.1238 -0.7001 1.9066 H 0 0 0 0 0 0 -0.5020 -1.3741 1.9585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 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 15 16 2 0 0 0 16 17 1 0 0 0 16 24 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 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 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 M END > ZINC02510501 > -2.5686 > 8.5648e-05 > 1 $$$$ ZINC02510770 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -13.8009 2.6354 -2.6919 C 0 0 0 0 0 0 -12.8283 1.7920 -2.1206 C 0 0 0 0 0 0 -11.5164 2.2647 -1.9184 C 0 0 0 0 0 0 -11.1693 3.5804 -2.2915 C 0 0 0 0 0 0 -12.1497 4.4242 -2.8560 C 0 0 0 0 0 0 -13.4615 3.9522 -3.0585 C 0 0 0 0 0 0 -9.7589 4.0896 -2.0505 C 0 0 0 0 0 0 -9.3915 5.1116 -2.9681 O 0 0 0 0 0 0 -8.1295 5.6563 -2.8617 C 0 0 0 0 0 0 -7.7696 6.6264 -3.8185 C 0 0 0 0 0 0 -6.4992 7.2344 -3.7897 C 0 0 0 0 0 0 -5.5639 6.8779 -2.7977 C 0 0 0 0 0 0 -5.9213 5.9160 -1.8300 C 0 0 0 0 0 0 -7.1892 5.3051 -1.8609 C 0 0 0 0 0 0 -4.1884 7.5448 -2.7536 C 0 0 1 0 0 0 -4.0997 8.1754 -3.6388 H 0 0 0 0 0 0 -4.0898 8.4913 -1.5230 C 0 0 0 0 0 0 -2.7241 9.1624 -1.3272 C 0 0 0 0 0 0 -1.7294 8.4133 -1.1816 O 0 0 0 0 0 0 -3.0368 6.6405 -2.8280 N 0 0 0 0 0 0 -2.9636 5.3331 -3.2583 C 0 0 0 0 0 0 -3.8186 4.6778 -3.8544 O 0 0 0 0 0 0 -1.7786 4.8536 -2.8731 O 0 0 0 0 0 0 -1.5838 3.4550 -2.7525 C 0 0 0 0 0 0 -1.0831 3.1123 -1.3371 C 0 0 1 0 0 0 -2.0739 3.4423 -0.2235 C 0 0 0 0 0 0 -2.5371 4.7156 0.1620 C 0 0 0 0 0 0 -3.4643 4.8024 1.2219 C 0 0 0 0 0 0 -3.9038 3.6353 1.8900 C 0 0 0 0 0 0 -3.4114 2.3656 1.5142 C 0 0 0 0 0 0 -2.4889 2.2907 0.4549 C 0 0 0 0 0 0 -1.7905 1.1474 -0.1159 C 0 0 0 0 0 0 -0.9555 1.6074 -1.1402 C 0 0 0 0 0 0 -0.1335 0.7224 -1.8624 C 0 0 0 0 0 0 -0.1741 -0.6503 -1.5327 C 0 0 0 0 0 0 -1.0215 -1.1168 -0.4997 C 0 0 0 0 0 0 -1.8381 -0.2170 0.2206 C 0 0 0 0 0 0 -14.8068 2.2736 -2.8479 H 0 0 0 0 0 0 -13.0872 0.7824 -1.8370 H 0 0 0 0 0 0 -10.7740 1.6151 -1.4779 H 0 0 0 0 0 0 -11.8924 5.4360 -3.1362 H 0 0 0 0 0 0 -14.2051 4.6027 -3.4952 H 0 0 0 0 0 0 -9.0630 3.2532 -2.1350 H 0 0 0 0 0 0 -9.7119 4.4686 -1.0286 H 0 0 0 0 0 0 -8.4755 6.9046 -4.5860 H 0 0 0 0 0 0 -6.2412 7.9743 -4.5325 H 0 0 0 0 0 0 -5.2065 5.6396 -1.0685 H 0 0 0 0 0 0 -7.4073 4.5691 -1.1040 H 0 0 0 0 0 0 -4.8536 9.2660 -1.5901 H 0 0 0 0 0 0 -4.2945 7.9376 -0.6079 H 0 0 0 0 0 0 -2.2156 7.0020 -2.3363 H 0 0 0 0 0 0 -0.8534 3.1419 -3.4979 H 0 0 0 0 0 0 -2.4985 2.8946 -2.9523 H 0 0 0 0 0 0 -0.1293 3.5987 -1.1309 H 0 0 0 0 0 0 -2.1975 5.6153 -0.3364 H 0 0 0 0 0 0 -3.8332 5.7740 1.5197 H 0 0 0 0 0 0 -4.6121 3.7204 2.7004 H 0 0 0 0 0 0 -3.7295 1.4742 2.0327 H 0 0 0 0 0 0 0.5105 1.0835 -2.6510 H 0 0 0 0 0 0 0.4464 -1.3491 -2.0745 H 0 0 0 0 0 0 -1.0428 -2.1690 -0.2574 H 0 0 0 0 0 0 -2.4824 -0.5650 1.0139 H 0 0 0 0 0 0 -2.7004 10.4109 -1.3088 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 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 63 1 0 0 0 20 21 1 0 0 0 20 51 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 52 1 0 0 0 24 53 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02510770 > 15_R_20_12_17_16 > 25_ANR_24_26_33_54 > 3.00254 > 9.60712e-05 > 1 > 15_R_20_12_17_16 > 25_ANR_24_26_33_54 $$$$ ZINC02511771 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -3.8635 4.9826 5.5931 C 0 0 0 0 0 0 -5.0303 5.6188 4.8237 C 0 0 0 0 0 0 -4.6116 6.7568 3.8720 C 0 0 2 0 0 0 -4.1193 7.5320 4.4629 H 0 0 0 0 0 0 -5.8134 7.3609 3.2070 C 0 0 0 0 0 0 -6.4351 6.8964 2.0768 C 0 0 0 0 0 0 -7.4990 7.7171 1.7295 N 0 0 0 0 0 0 -7.5947 8.7418 2.6578 C 0 0 0 0 0 0 -6.5486 8.5280 3.6061 C 0 0 0 0 0 0 -6.4403 9.4479 4.6775 C 0 0 0 0 0 0 -7.3310 10.5337 4.8045 C 0 0 0 0 0 0 -8.3520 10.7258 3.8545 C 0 0 0 0 0 0 -8.4842 9.8273 2.7798 C 0 0 0 0 0 0 -8.3724 7.4976 0.5795 C 0 0 0 0 0 0 -7.6347 7.4351 -0.7603 C 0 0 0 0 0 0 -6.8444 6.4790 -0.9335 O 0 0 0 0 0 0 -3.6792 6.2713 2.8605 N 0 0 0 0 0 0 -2.3201 6.4985 2.8790 C 0 0 0 0 0 0 -1.6699 7.0304 3.7790 O 0 0 0 0 0 0 -1.8084 6.0350 1.7421 O 0 0 0 0 0 0 -0.4179 6.1692 1.5066 C 0 0 0 0 0 0 -0.0324 5.5357 0.1608 C 0 0 2 0 0 0 -0.1889 4.0188 0.1303 C 0 0 0 0 0 0 -1.3762 3.2789 0.2862 C 0 0 0 0 0 0 -1.3037 1.8704 0.2221 C 0 0 0 0 0 0 -0.0650 1.2234 0.0004 C 0 0 0 0 0 0 1.1182 1.9768 -0.1662 C 0 0 0 0 0 0 1.0343 3.3790 -0.1007 C 0 0 0 0 0 0 2.0620 4.3988 -0.2555 C 0 0 0 0 0 0 1.4596 5.6542 -0.1189 C 0 0 0 0 0 0 2.2097 6.8387 -0.2392 C 0 0 0 0 0 0 3.5944 6.7320 -0.4956 C 0 0 0 0 0 0 4.2052 5.4624 -0.6294 C 0 0 0 0 0 0 3.4396 4.2812 -0.5113 C 0 0 0 0 0 0 -3.2975 5.7370 6.1402 H 0 0 0 0 0 0 -4.2265 4.2477 6.3110 H 0 0 0 0 0 0 -3.1745 4.4723 4.9201 H 0 0 0 0 0 0 -5.7491 6.0122 5.5439 H 0 0 0 0 0 0 -5.5592 4.8457 4.2644 H 0 0 0 0 0 0 -6.2006 6.0467 1.4486 H 0 0 0 0 0 0 -5.6538 9.3109 5.4028 H 0 0 0 0 0 0 -7.2248 11.2253 5.6277 H 0 0 0 0 0 0 -9.0297 11.5626 3.9437 H 0 0 0 0 0 0 -9.2536 9.9683 2.0366 H 0 0 0 0 0 0 -8.9030 6.5575 0.7226 H 0 0 0 0 0 0 -9.1251 8.2824 0.5296 H 0 0 0 0 0 0 -4.0480 5.8906 2.0022 H 0 0 0 0 0 0 0.1437 5.7001 2.3161 H 0 0 0 0 0 0 -0.1611 7.2293 1.5047 H 0 0 0 0 0 0 -0.5970 5.9819 -0.6587 H 0 0 0 0 0 0 -2.3229 3.7754 0.4482 H 0 0 0 0 0 0 -2.2047 1.2855 0.3395 H 0 0 0 0 0 0 -0.0263 0.1453 -0.0490 H 0 0 0 0 0 0 2.0641 1.4887 -0.3459 H 0 0 0 0 0 0 1.7388 7.8061 -0.1385 H 0 0 0 0 0 0 4.1908 7.6277 -0.5917 H 0 0 0 0 0 0 5.2649 5.3957 -0.8271 H 0 0 0 0 0 0 3.8987 3.3098 -0.6182 H 0 0 0 0 0 0 -7.8942 8.3276 -1.5953 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 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 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 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 2 0 0 0 15 59 1 0 0 0 17 18 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 30 1 0 0 0 22 23 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 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 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02511771 > 3_R_17_5_2_4 > 22_ANS_21_23_30_50 > 0.869471 > 8.24945e-05 > 1 > 3_R_17_5_2_4 > 22_ANS_21_23_30_50 $$$$ ZINC02512055 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -2.4668 8.7623 0.2238 C 0 0 0 0 0 0 -1.4647 8.3810 -0.8862 C 0 0 0 0 0 0 -0.5060 9.5619 -1.1155 C 0 0 0 0 0 0 -2.1759 8.0545 -2.2166 C 0 0 0 0 0 0 -0.5993 7.3186 -0.4749 O 0 0 0 0 0 0 -0.9998 6.0511 -0.1756 C 0 0 0 0 0 0 -2.1805 5.6952 -0.1840 O 0 0 0 0 0 0 -0.0418 5.0446 0.1820 N 0 0 0 0 0 0 1.3105 5.3736 0.2132 C 0 0 0 0 0 0 2.0750 4.2878 0.5536 C 0 0 0 0 0 0 1.1478 3.2147 0.7590 C 0 0 0 0 0 0 -0.1744 3.7020 0.5244 C 0 0 0 0 0 0 -1.2966 2.8544 0.6578 C 0 0 0 0 0 0 -1.1248 1.5085 1.0293 C 0 0 0 0 0 0 0.1691 1.0105 1.2673 C 0 0 0 0 0 0 1.2882 1.8569 1.1326 C 0 0 0 0 0 0 3.5803 4.2272 0.7189 C 0 0 2 0 0 0 3.8765 3.1786 0.7273 H 0 0 0 0 0 0 4.0250 4.8338 2.0759 C 0 0 0 0 0 0 5.4707 4.8031 2.2488 N 0 0 0 0 0 0 6.1296 4.9136 3.4481 C 0 0 0 0 0 0 5.6215 5.0390 4.5630 O 0 0 0 0 0 0 7.4367 4.8626 3.2098 O 0 0 0 0 0 0 8.3434 4.9088 4.2949 C 0 0 0 0 0 0 9.7883 4.8544 3.7756 C 0 0 2 0 0 0 10.1622 3.5243 3.1295 C 0 0 0 0 0 0 9.5777 2.9310 1.9943 C 0 0 0 0 0 0 10.0762 1.6854 1.5556 C 0 0 0 0 0 0 11.1422 1.0555 2.2404 C 0 0 0 0 0 0 11.7271 1.6646 3.3728 C 0 0 0 0 0 0 11.2220 2.9051 3.8022 C 0 0 0 0 0 0 11.6258 3.7624 4.9077 C 0 0 0 0 0 0 10.8111 4.8999 4.9028 C 0 0 0 0 0 0 10.9793 5.9204 5.8571 C 0 0 0 0 0 0 11.9913 5.7677 6.8303 C 0 0 0 0 0 0 12.8134 4.6158 6.8382 C 0 0 0 0 0 0 12.6366 3.6007 5.8718 C 0 0 0 0 0 0 4.3491 4.8278 -0.4912 C 0 0 0 0 0 0 3.7724 5.6278 -1.2626 O 0 0 0 0 0 0 -1.9542 8.9647 1.1646 H 0 0 0 0 0 0 -3.0301 9.6559 -0.0451 H 0 0 0 0 0 0 -3.1935 7.9714 0.4095 H 0 0 0 0 0 0 0.2383 9.3236 -1.8771 H 0 0 0 0 0 0 -1.0385 10.4551 -1.4423 H 0 0 0 0 0 0 0.0367 9.8145 -0.2038 H 0 0 0 0 0 0 -2.8931 7.2407 -2.1099 H 0 0 0 0 0 0 -2.7256 8.9176 -2.5919 H 0 0 0 0 0 0 -1.4585 7.7603 -2.9836 H 0 0 0 0 0 0 1.6672 6.3625 -0.0464 H 0 0 0 0 0 0 -2.2847 3.2463 0.4711 H 0 0 0 0 0 0 -1.9834 0.8602 1.1292 H 0 0 0 0 0 0 0.3090 -0.0227 1.5507 H 0 0 0 0 0 0 2.2815 1.4739 1.3111 H 0 0 0 0 0 0 3.6943 5.8708 2.1397 H 0 0 0 0 0 0 3.5468 4.2943 2.8941 H 0 0 0 0 0 0 6.0226 4.7149 1.3950 H 0 0 0 0 0 0 8.1832 5.8318 4.8537 H 0 0 0 0 0 0 8.1530 4.0773 4.9750 H 0 0 0 0 0 0 9.9801 5.6676 3.0749 H 0 0 0 0 0 0 8.7628 3.4116 1.4684 H 0 0 0 0 0 0 9.6346 1.2147 0.6887 H 0 0 0 0 0 0 11.5116 0.1027 1.8913 H 0 0 0 0 0 0 12.5440 1.1908 3.8954 H 0 0 0 0 0 0 10.3493 6.7981 5.8468 H 0 0 0 0 0 0 12.1379 6.5370 7.5744 H 0 0 0 0 0 0 13.5836 4.5118 7.5881 H 0 0 0 0 0 0 13.2623 2.7209 5.8703 H 0 0 0 0 0 0 5.5562 4.5035 -0.5869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 4 48 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 2 0 0 0 9 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 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 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 57 1 0 0 0 24 58 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 M CHG 1 68 -1 M END > ZINC02512055 > 17_R_38_19_10_18 > 25_ANS_24_26_33_59 > 16.3796 > 9.89212e-05 > 1 > 17_R_38_19_10_18 > 25_ANS_24_26_33_59 $$$$ ZINC02512058 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -8.1519 7.0312 2.1694 C 0 0 0 0 0 0 -6.7832 6.5061 1.6855 C 0 0 0 0 0 0 -6.7564 4.9802 1.8610 C 0 0 0 0 0 0 -5.6113 7.1202 2.4794 C 0 0 0 0 0 0 -6.5984 6.6877 0.2793 O 0 0 0 0 0 0 -6.5871 7.8862 -0.3628 C 0 0 0 0 0 0 -6.7928 8.9624 0.2036 O 0 0 0 0 0 0 -6.2950 7.9610 -1.7652 N 0 0 0 0 0 0 -6.0141 6.7895 -2.4619 C 0 0 0 0 0 0 -5.6870 7.0645 -3.7628 C 0 0 0 0 0 0 -5.8356 8.4823 -3.9155 C 0 0 0 0 0 0 -6.2160 9.0312 -2.6528 C 0 0 0 0 0 0 -6.4243 10.4195 -2.4969 C 0 0 0 0 0 0 -6.2585 11.2866 -3.5921 C 0 0 0 0 0 0 -5.8787 10.7659 -4.8424 C 0 0 0 0 0 0 -5.6676 9.3809 -4.9966 C 0 0 0 0 0 0 -5.2269 6.0508 -4.7857 C 0 0 2 0 0 0 -5.0053 6.5742 -5.7151 H 0 0 0 0 0 0 -6.3274 4.9959 -5.1086 C 0 0 0 0 0 0 -6.4985 3.8888 -4.0589 C 0 0 0 0 0 0 -5.5611 3.0656 -3.9508 O 0 0 0 0 0 0 -3.9740 5.3933 -4.3931 N 0 0 0 0 0 0 -2.9393 5.9809 -3.6940 C 0 0 0 0 0 0 -2.6787 7.1826 -3.6129 O 0 0 0 0 0 0 -2.2957 5.0296 -3.0161 O 0 0 0 0 0 0 -1.5472 5.3936 -1.8652 C 0 0 0 0 0 0 -2.4698 5.6737 -0.6570 C 0 0 1 0 0 0 -3.1774 4.4286 -0.1363 C 0 0 0 0 0 0 -4.0961 3.6185 -0.8281 C 0 0 0 0 0 0 -4.6320 2.4930 -0.1693 C 0 0 0 0 0 0 -4.2543 2.1907 1.1606 C 0 0 0 0 0 0 -3.3429 3.0199 1.8528 C 0 0 0 0 0 0 -2.8171 4.1412 1.1851 C 0 0 0 0 0 0 -1.8930 5.1708 1.6384 C 0 0 0 0 0 0 -1.6895 6.0719 0.5877 C 0 0 0 0 0 0 -0.8591 7.1968 0.7426 C 0 0 0 0 0 0 -0.2225 7.3929 1.9879 C 0 0 0 0 0 0 -0.4223 6.4783 3.0495 C 0 0 0 0 0 0 -1.2647 5.3566 2.8823 C 0 0 0 0 0 0 -8.9637 6.6189 1.5690 H 0 0 0 0 0 0 -8.3345 6.7530 3.2072 H 0 0 0 0 0 0 -8.2210 8.1172 2.1148 H 0 0 0 0 0 0 -5.8088 4.5677 1.5178 H 0 0 0 0 0 0 -6.8852 4.6882 2.9029 H 0 0 0 0 0 0 -7.5431 4.4985 1.2783 H 0 0 0 0 0 0 -5.5883 8.2069 2.3985 H 0 0 0 0 0 0 -5.6824 6.8765 3.5392 H 0 0 0 0 0 0 -4.6528 6.7438 2.1184 H 0 0 0 0 0 0 -6.0445 5.8166 -1.9841 H 0 0 0 0 0 0 -6.7100 10.8088 -1.5315 H 0 0 0 0 0 0 -6.4182 12.3483 -3.4708 H 0 0 0 0 0 0 -5.7433 11.4276 -5.6857 H 0 0 0 0 0 0 -5.3664 8.9847 -5.9537 H 0 0 0 0 0 0 -7.2869 5.4843 -5.2780 H 0 0 0 0 0 0 -6.0762 4.4911 -6.0408 H 0 0 0 0 0 0 -4.0663 4.3855 -4.2594 H 0 0 0 0 0 0 -0.9297 6.2660 -2.0838 H 0 0 0 0 0 0 -0.8617 4.5810 -1.6253 H 0 0 0 0 0 0 -3.2055 6.4480 -0.8797 H 0 0 0 0 0 0 -4.3931 3.8386 -1.8445 H 0 0 0 0 0 0 -5.3392 1.8698 -0.7006 H 0 0 0 0 0 0 -4.6769 1.3252 1.6483 H 0 0 0 0 0 0 -3.0610 2.8010 2.8711 H 0 0 0 0 0 0 -0.7174 7.8944 -0.0707 H 0 0 0 0 0 0 0.4188 8.2503 2.1305 H 0 0 0 0 0 0 0.0685 6.6418 3.9974 H 0 0 0 0 0 0 -1.4286 4.6594 3.6902 H 0 0 0 0 0 0 -7.5320 3.9043 -3.3578 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 4 48 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 2 0 0 0 9 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 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 68 1 0 0 0 22 23 1 0 0 0 22 56 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 26 57 1 0 0 0 26 58 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC02512058 > 17_S_22_10_19_18 > 27_ANR_26_28_35_59 > -7.15148 > 0.000146413 > 1 > 17_S_22_10_19_18 > 27_ANR_26_28_35_59 $$$$ ZINC02517148 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.0728 3.3253 1.0097 C 0 0 0 0 0 0 -1.1683 2.4525 -0.0907 C 0 0 0 0 0 0 -0.0316 1.7451 -0.5298 C 0 0 0 0 0 0 1.2128 1.9099 0.1200 C 0 0 0 0 0 0 1.2939 2.7772 1.2359 C 0 0 0 0 0 0 0.1577 3.4854 1.6745 C 0 0 0 0 0 0 2.3959 1.1338 -0.3606 C 0 0 0 0 0 0 2.2551 -0.0010 -0.8221 O 0 0 0 0 0 0 3.7438 1.7630 -0.2530 C 0 0 0 0 0 0 3.9298 3.1556 -0.4241 C 0 0 0 0 0 0 5.2154 3.7217 -0.3271 C 0 0 0 0 0 0 6.3331 2.9028 -0.0747 C 0 0 0 0 0 0 6.1586 1.5126 0.0772 C 0 0 0 0 0 0 4.8721 0.9461 -0.0149 C 0 0 0 0 0 0 7.7220 3.5173 0.0102 C 0 0 0 0 0 0 8.2873 4.0761 -1.3099 C 0 0 1 0 0 0 7.6200 4.8428 -1.7054 H 0 0 0 0 0 0 9.6643 4.7204 -1.1288 C 0 0 0 0 0 0 10.6561 4.0616 -1.5286 O 0 0 0 0 0 0 8.4622 3.0296 -2.2999 N 0 0 0 0 0 0 7.6108 2.6709 -3.3110 C 0 0 0 0 0 0 6.4593 3.0669 -3.4938 O 0 0 0 0 0 0 8.2432 1.7991 -4.0930 O 0 0 0 0 0 0 7.5808 1.2897 -5.2352 C 0 0 0 0 0 0 8.5349 0.3854 -6.0292 C 0 0 2 0 0 0 9.6750 1.1377 -6.7077 C 0 0 0 0 0 0 10.6659 1.9263 -6.0923 C 0 0 0 0 0 0 11.6355 2.5456 -6.9100 C 0 0 0 0 0 0 11.6113 2.3700 -8.3138 C 0 0 0 0 0 0 10.6156 1.5722 -8.9199 C 0 0 0 0 0 0 9.6524 0.9623 -8.0963 C 0 0 0 0 0 0 8.5274 0.1002 -8.4308 C 0 0 0 0 0 0 7.8702 -0.2456 -7.2451 C 0 0 0 0 0 0 6.7399 -1.0837 -7.2565 C 0 0 0 0 0 0 6.2767 -1.5672 -8.5000 C 0 0 0 0 0 0 6.9390 -1.2154 -9.7002 C 0 0 0 0 0 0 8.0749 -0.3759 -9.6741 C 0 0 0 0 0 0 -1.9434 3.8691 1.3463 H 0 0 0 0 0 0 -2.1129 2.3241 -0.5991 H 0 0 0 0 0 0 -0.1126 1.0735 -1.3736 H 0 0 0 0 0 0 2.2299 2.9030 1.7630 H 0 0 0 0 0 0 0.2324 4.1504 2.5229 H 0 0 0 0 0 0 3.0922 3.8011 -0.6447 H 0 0 0 0 0 0 5.3534 4.7841 -0.4704 H 0 0 0 0 0 0 7.0164 0.8789 0.2501 H 0 0 0 0 0 0 4.7543 -0.1227 0.0928 H 0 0 0 0 0 0 7.6861 4.3263 0.7414 H 0 0 0 0 0 0 8.4228 2.7888 0.4197 H 0 0 0 0 0 0 9.4432 2.7811 -2.3876 H 0 0 0 0 0 0 6.7093 0.7209 -4.9089 H 0 0 0 0 0 0 7.2222 2.1067 -5.8634 H 0 0 0 0 0 0 8.9428 -0.4002 -5.3927 H 0 0 0 0 0 0 10.6836 2.0677 -5.0197 H 0 0 0 0 0 0 12.3967 3.1625 -6.4535 H 0 0 0 0 0 0 12.3591 2.8533 -8.9247 H 0 0 0 0 0 0 10.5922 1.4359 -9.9903 H 0 0 0 0 0 0 6.2371 -1.3491 -6.3377 H 0 0 0 0 0 0 5.4088 -2.2097 -8.5340 H 0 0 0 0 0 0 6.5735 -1.5913 -10.6444 H 0 0 0 0 0 0 8.5853 -0.1043 -10.5859 H 0 0 0 0 0 0 9.7032 5.8403 -0.5807 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 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 15 48 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 18 61 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 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 25 52 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 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC02517148 > 16_S_20_18_15_17 > 25_ANS_24_26_33_52 > 0.340976 > 8.88094e-05 > 1 > 16_S_20_18_15_17 > 25_ANS_24_26_33_52 $$$$ ZINC02519951 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.6360 6.5005 0.3993 C 0 0 0 0 0 0 -2.4789 5.8487 -0.9587 C 0 0 0 0 0 0 -2.9981 4.5590 -1.1868 C 0 0 0 0 0 0 -2.8451 3.9446 -2.4442 C 0 0 0 0 0 0 -2.1571 4.6116 -3.4861 C 0 0 0 0 0 0 -1.6539 5.9097 -3.2558 C 0 0 0 0 0 0 -1.8086 6.5236 -1.9981 C 0 0 0 0 0 0 -1.9684 4.0546 -4.7786 N 0 0 0 0 0 0 -1.9566 2.7626 -5.1473 C 0 0 0 0 0 0 -2.0589 1.8103 -4.3741 O 0 0 0 0 0 0 -1.7011 2.5374 -6.6162 C 0 0 0 0 0 0 -2.3852 3.3407 -7.5604 C 0 0 0 0 0 0 -2.1805 3.1670 -8.9414 C 0 0 0 0 0 0 -1.2934 2.1778 -9.3974 C 0 0 0 0 0 0 -0.6155 1.3613 -8.4748 C 0 0 0 0 0 0 -0.8048 1.5303 -7.0815 C 0 0 0 0 0 0 -0.1351 0.6882 -6.1496 N 0 0 0 0 0 0 1.0759 0.1186 -6.2332 C 0 0 0 0 0 0 1.8452 0.1728 -7.1979 O 0 0 0 0 0 0 1.4958 -0.6111 -4.9379 C 0 0 0 0 0 0 0.6577 -0.9110 -4.0837 O 0 0 0 0 0 0 2.8113 -0.8460 -4.8491 N 0 0 0 0 0 0 3.4342 -1.2495 -3.7174 N 0 0 0 0 0 0 4.7026 -1.4455 -3.7662 C 0 0 0 0 0 0 5.4621 -1.7728 -2.5517 C 0 0 0 0 0 0 6.3509 -2.8681 -2.5844 C 0 0 0 0 0 0 7.0746 -3.2327 -1.4343 C 0 0 0 0 0 0 6.9231 -2.5002 -0.2431 C 0 0 0 0 0 0 6.0529 -1.3945 -0.2047 C 0 0 0 0 0 0 5.3225 -1.0240 -1.3536 C 0 0 0 0 0 0 4.5368 0.0992 -1.3162 O 0 0 0 0 0 0 3.3161 -0.0601 -0.6082 C 0 0 0 0 0 0 2.3992 1.1273 -0.8312 C 0 0 0 0 0 0 1.1118 0.9424 -1.3770 C 0 0 0 0 0 0 0.2659 2.0479 -1.5899 C 0 0 0 0 0 0 0.7008 3.3431 -1.2491 C 0 0 0 0 0 0 1.9841 3.5326 -0.7004 C 0 0 0 0 0 0 2.8321 2.4263 -0.4930 C 0 0 0 0 0 0 8.3329 -4.8098 -1.4945 Br 0 0 0 0 0 0 -2.6157 7.5877 0.3181 H 0 0 0 0 0 0 -3.5831 6.2157 0.8586 H 0 0 0 0 0 0 -1.8267 6.1897 1.0605 H 0 0 0 0 0 0 -3.5151 4.0312 -0.3983 H 0 0 0 0 0 0 -3.2630 2.9588 -2.5865 H 0 0 0 0 0 0 -1.1317 6.4432 -4.0365 H 0 0 0 0 0 0 -1.4066 7.5132 -1.8345 H 0 0 0 0 0 0 -1.7364 4.7016 -5.5142 H 0 0 0 0 0 0 -3.0897 4.0912 -7.2313 H 0 0 0 0 0 0 -2.7110 3.7850 -9.6519 H 0 0 0 0 0 0 -1.1380 2.0349 -10.4570 H 0 0 0 0 0 0 0.0455 0.5963 -8.8559 H 0 0 0 0 0 0 -0.5710 0.5743 -5.2369 H 0 0 0 0 0 0 3.3828 -0.5840 -5.6414 H 0 0 0 0 0 0 5.2419 -1.3878 -4.7129 H 0 0 0 0 0 0 6.4716 -3.4478 -3.4877 H 0 0 0 0 0 0 7.4841 -2.7819 0.6359 H 0 0 0 0 0 0 5.9577 -0.8176 0.7034 H 0 0 0 0 0 0 3.5138 -0.1517 0.4604 H 0 0 0 0 0 0 2.8133 -0.9772 -0.9214 H 0 0 0 0 0 0 0.7719 -0.0475 -1.6473 H 0 0 0 0 0 0 -0.7157 1.8990 -2.0173 H 0 0 0 0 0 0 0.0485 4.1891 -1.4104 H 0 0 0 0 0 0 2.3188 4.5264 -0.4418 H 0 0 0 0 0 0 3.8198 2.5720 -0.0805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 52 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 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 24 25 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 39 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 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02519951 > 48.4929 > 6.20649e-05 > 1 $$$$ ZINC02520144 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.4759 4.1165 17.4754 C 0 0 0 0 0 0 7.1171 4.8046 17.3336 C 0 0 0 0 0 0 6.2031 3.8753 16.7703 O 0 0 0 0 0 0 4.9110 4.2893 16.5319 C 0 0 0 0 0 0 4.0406 3.3535 15.9417 C 0 0 0 0 0 0 2.7017 3.6845 15.6602 C 0 0 0 0 0 0 2.2077 4.9751 15.9635 C 0 0 0 0 0 0 3.0740 5.9121 16.5643 C 0 0 0 0 0 0 4.4132 5.5778 16.8440 C 0 0 0 0 0 0 0.8667 5.3840 15.7295 N 0 0 0 0 0 0 -0.0746 4.8277 14.9473 C 0 0 0 0 0 0 0.1069 3.8682 14.1994 O 0 0 0 0 0 0 -1.4036 5.5407 14.9717 C 0 0 0 0 0 0 -1.9195 5.9741 16.2176 C 0 0 0 0 0 0 -3.1582 6.6346 16.2993 C 0 0 0 0 0 0 -3.9064 6.8596 15.1328 C 0 0 0 0 0 0 -3.4184 6.4224 13.8887 C 0 0 0 0 0 0 -2.1665 5.7655 13.7863 C 0 0 0 0 0 0 -1.6810 5.3016 12.5275 N 0 0 0 0 0 0 -1.9562 5.7285 11.2852 C 0 0 0 0 0 0 -2.7297 6.6419 10.9789 O 0 0 0 0 0 0 -1.1806 4.9698 10.1817 C 0 0 0 0 0 0 -0.3853 4.0731 10.4700 O 0 0 0 0 0 0 -1.4679 5.3862 8.9413 N 0 0 0 0 0 0 -0.9113 4.8951 7.8085 N 0 0 0 0 0 0 -1.3246 5.3842 6.6967 C 0 0 0 0 0 0 -0.8079 4.9485 5.3898 C 0 0 0 0 0 0 -1.7188 4.9039 4.3157 C 0 0 0 0 0 0 -1.2767 4.4860 3.0477 C 0 0 0 0 0 0 -2.1756 4.4234 1.9625 C 0 0 0 0 0 0 -1.7213 4.0010 0.6993 C 0 0 0 0 0 0 -0.3711 3.6432 0.5203 C 0 0 0 0 0 0 0.5172 3.7085 1.6131 C 0 0 0 0 0 0 0.0846 4.1274 2.8864 C 0 0 0 0 0 0 0.9592 4.1849 3.9059 N 0 0 0 0 0 0 0.5394 4.5807 5.1257 C 0 0 0 0 0 0 1.7798 4.6790 6.3277 Cl 0 0 0 0 0 0 0.1221 3.1840 -0.8367 C 0 0 0 0 0 0 8.4040 3.2419 18.1221 H 0 0 0 0 0 0 8.8476 3.7857 16.5053 H 0 0 0 0 0 0 9.2143 4.7931 17.9054 H 0 0 0 0 0 0 7.2150 5.6807 16.6905 H 0 0 0 0 0 0 6.7692 5.1346 18.3136 H 0 0 0 0 0 0 4.4062 2.3659 15.7012 H 0 0 0 0 0 0 2.0752 2.9258 15.2155 H 0 0 0 0 0 0 2.7233 6.9030 16.8124 H 0 0 0 0 0 0 5.0395 6.3291 17.2991 H 0 0 0 0 0 0 0.5785 6.2375 16.1785 H 0 0 0 0 0 0 -1.3742 5.7862 17.1315 H 0 0 0 0 0 0 -3.5411 6.9574 17.2572 H 0 0 0 0 0 0 -4.8635 7.3575 15.1898 H 0 0 0 0 0 0 -4.0345 6.5926 13.0185 H 0 0 0 0 0 0 -0.9663 4.5758 12.5517 H 0 0 0 0 0 0 -2.1438 6.1340 8.8577 H 0 0 0 0 0 0 -2.1152 6.1369 6.6948 H 0 0 0 0 0 0 -2.7538 5.1750 4.4625 H 0 0 0 0 0 0 -3.2134 4.6946 2.0903 H 0 0 0 0 0 0 -2.4132 3.9508 -0.1313 H 0 0 0 0 0 0 1.5541 3.4343 1.4916 H 0 0 0 0 0 0 0.0187 2.1025 -0.9288 H 0 0 0 0 0 0 1.1721 3.4417 -0.9786 H 0 0 0 0 0 0 -0.4486 3.6529 -1.6389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 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 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 38 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02520144 > 14.5393 > 5.943e-05 > 1 $$$$ ZINC02520285 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.9428 0.8482 -2.9647 C 0 0 0 0 0 0 -6.5079 1.3170 -2.8356 C 0 0 0 0 0 0 -5.9711 1.6068 -1.5656 C 0 0 0 0 0 0 -4.6395 2.0457 -1.4489 C 0 0 0 0 0 0 -3.8391 2.1949 -2.5974 C 0 0 0 0 0 0 -4.3653 1.8971 -3.8783 C 0 0 0 0 0 0 -5.7062 1.4681 -3.9858 C 0 0 0 0 0 0 -3.6278 2.0355 -5.0861 N 0 0 0 0 0 0 -2.2989 2.1254 -5.2674 C 0 0 0 0 0 0 -1.4640 2.0128 -4.3709 O 0 0 0 0 0 0 -1.8691 2.2723 -6.7085 C 0 0 0 0 0 0 -2.6133 3.1285 -7.5569 C 0 0 0 0 0 0 -2.2548 3.3045 -8.9052 C 0 0 0 0 0 0 -1.1398 2.6276 -9.4246 C 0 0 0 0 0 0 -0.3766 1.7874 -8.5948 C 0 0 0 0 0 0 -0.7164 1.6089 -7.2305 C 0 0 0 0 0 0 0.0481 0.7575 -6.3802 N 0 0 0 0 0 0 1.2784 0.2409 -6.5111 C 0 0 0 0 0 0 2.0408 0.3657 -7.4738 O 0 0 0 0 0 0 1.7180 -0.5443 -5.2561 C 0 0 0 0 0 0 0.8736 -0.9869 -4.4722 O 0 0 0 0 0 0 3.0450 -0.6568 -5.1136 N 0 0 0 0 0 0 3.6483 -1.1218 -3.9933 N 0 0 0 0 0 0 4.9329 -1.1293 -3.9578 C 0 0 0 0 0 0 5.6866 -1.5311 -2.7543 C 0 0 0 0 0 0 6.9064 -2.2159 -2.9485 C 0 0 0 0 0 0 7.6723 -2.6474 -1.8502 C 0 0 0 0 0 0 7.2255 -2.3896 -0.5432 C 0 0 0 0 0 0 6.0204 -1.6933 -0.3349 C 0 0 0 0 0 0 5.2392 -1.2500 -1.4324 C 0 0 0 0 0 0 4.0802 -0.5191 -1.2695 O 0 0 0 0 0 0 3.4635 -0.4525 0.0089 C 0 0 0 0 0 0 2.1117 0.2362 -0.0634 C 0 0 0 0 0 0 1.3155 0.1124 -1.2217 C 0 0 0 0 0 0 0.0588 0.7433 -1.2944 C 0 0 0 0 0 0 -0.4144 1.4945 -0.2016 C 0 0 0 0 0 0 0.3697 1.6115 0.9631 C 0 0 0 0 0 0 1.6291 0.9818 1.0333 C 0 0 0 0 0 0 -8.6030 1.6987 -3.1355 H 0 0 0 0 0 0 -8.0520 0.1538 -3.7983 H 0 0 0 0 0 0 -8.2694 0.3368 -2.0587 H 0 0 0 0 0 0 -6.5761 1.4959 -0.6769 H 0 0 0 0 0 0 -4.2285 2.2705 -0.4756 H 0 0 0 0 0 0 -2.8259 2.5450 -2.4676 H 0 0 0 0 0 0 -6.1281 1.2432 -4.9545 H 0 0 0 0 0 0 -4.1645 2.0167 -5.9373 H 0 0 0 0 0 0 -3.4637 3.6752 -7.1751 H 0 0 0 0 0 0 -2.8315 3.9617 -9.5406 H 0 0 0 0 0 0 -0.8612 2.7559 -10.4606 H 0 0 0 0 0 0 0.4711 1.2845 -9.0348 H 0 0 0 0 0 0 -0.3300 0.5843 -5.4524 H 0 0 0 0 0 0 3.6278 -0.2733 -5.8449 H 0 0 0 0 0 0 5.5068 -0.8469 -4.8416 H 0 0 0 0 0 0 7.2560 -2.4288 -3.9485 H 0 0 0 0 0 0 8.5996 -3.1786 -2.0110 H 0 0 0 0 0 0 7.8110 -2.7192 0.3031 H 0 0 0 0 0 0 5.7211 -1.4984 0.6830 H 0 0 0 0 0 0 4.1041 0.0995 0.6980 H 0 0 0 0 0 0 3.3136 -1.4557 0.4106 H 0 0 0 0 0 0 1.6706 -0.4664 -2.0627 H 0 0 0 0 0 0 -0.5367 0.6482 -2.1920 H 0 0 0 0 0 0 -1.3785 1.9780 -0.2604 H 0 0 0 0 0 0 0.0054 2.1858 1.8023 H 0 0 0 0 0 0 2.2249 1.0762 1.9291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 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 47 1 0 0 0 13 14 1 0 0 0 13 48 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 1 0 0 0 17 18 1 0 0 0 17 51 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 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 24 25 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 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02520285 > 59.9133 > 8.23946e-05 > 1 $$$$ ZINC02520365 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.1045 0.9647 2.5093 C 0 0 0 0 0 0 0.8135 2.3258 3.1074 C 0 0 0 0 0 0 0.3666 2.4339 4.4392 C 0 0 0 0 0 0 0.0934 3.7004 4.9876 C 0 0 0 0 0 0 0.2683 4.8601 4.2087 C 0 0 0 0 0 0 0.7225 4.7669 2.8756 C 0 0 0 0 0 0 0.9853 3.4876 2.3269 C 0 0 0 0 0 0 0.8579 5.9819 2.1500 N 0 0 0 0 0 0 1.4974 6.2250 0.9926 C 0 0 0 0 0 0 2.1790 5.4068 0.3766 O 0 0 0 0 0 0 1.4023 7.6543 0.5197 C 0 0 0 0 0 0 0.1533 8.3171 0.6046 C 0 0 0 0 0 0 0.0066 9.6465 0.1702 C 0 0 0 0 0 0 1.1085 10.3290 -0.3694 C 0 0 0 0 0 0 2.3525 9.6826 -0.4773 C 0 0 0 0 0 0 2.5211 8.3470 -0.0338 C 0 0 0 0 0 0 3.7766 7.6828 -0.1661 N 0 0 0 0 0 0 5.0178 8.1888 -0.2326 C 0 0 0 0 0 0 5.3234 9.3852 -0.1947 O 0 0 0 0 0 0 6.1226 7.1107 -0.3463 C 0 0 0 0 0 0 5.8384 5.9105 -0.3475 O 0 0 0 0 0 0 7.3604 7.6154 -0.4353 N 0 0 0 0 0 0 8.4929 6.8785 -0.5436 N 0 0 0 0 0 0 9.6048 7.5192 -0.6151 C 0 0 0 0 0 0 10.8993 6.8309 -0.7345 C 0 0 0 0 0 0 10.9900 5.4201 -0.7816 C 0 0 0 0 0 0 12.2447 4.7903 -0.8975 C 0 0 0 0 0 0 13.4183 5.5648 -0.9635 C 0 0 0 0 0 0 13.3418 6.9696 -0.9099 C 0 0 0 0 0 0 12.0821 7.5983 -0.8033 C 0 0 0 0 0 0 14.4972 7.7053 -0.9803 O 0 0 0 0 0 0 14.7431 8.6052 0.0250 C 0 0 0 0 0 0 14.8067 8.1927 1.3737 C 0 0 0 0 0 0 15.0627 9.1337 2.3903 C 0 0 0 0 0 0 15.2616 10.4890 2.0619 C 0 0 0 0 0 0 15.2072 10.9020 0.7163 C 0 0 0 0 0 0 14.9507 9.9604 -0.2998 C 0 0 0 0 0 0 0.2346 0.5995 1.9630 H 0 0 0 0 0 0 1.9462 1.0191 1.8178 H 0 0 0 0 0 0 1.3541 0.2396 3.2844 H 0 0 0 0 0 0 0.2303 1.5481 5.0433 H 0 0 0 0 0 0 -0.2499 3.7819 6.0085 H 0 0 0 0 0 0 0.0545 5.8221 4.6511 H 0 0 0 0 0 0 1.3158 3.3728 1.3053 H 0 0 0 0 0 0 0.4514 6.7978 2.5763 H 0 0 0 0 0 0 -0.7150 7.8021 0.9904 H 0 0 0 0 0 0 -0.9530 10.1390 0.2388 H 0 0 0 0 0 0 1.0004 11.3473 -0.7141 H 0 0 0 0 0 0 3.1694 10.2328 -0.9201 H 0 0 0 0 0 0 3.7595 6.6644 -0.1471 H 0 0 0 0 0 0 7.4455 8.6234 -0.4166 H 0 0 0 0 0 0 9.6115 8.6104 -0.5876 H 0 0 0 0 0 0 10.0967 4.8123 -0.7314 H 0 0 0 0 0 0 12.3050 3.7123 -0.9365 H 0 0 0 0 0 0 14.3810 5.0828 -1.0539 H 0 0 0 0 0 0 12.0336 8.6770 -0.7707 H 0 0 0 0 0 0 14.6571 7.1534 1.6278 H 0 0 0 0 0 0 15.1080 8.8145 3.4215 H 0 0 0 0 0 0 15.4596 11.2107 2.8416 H 0 0 0 0 0 0 15.3645 11.9403 0.4625 H 0 0 0 0 0 0 14.9120 10.2757 -1.3322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 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 17 1 0 0 0 17 18 1 0 0 0 17 50 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 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02520365 > 46.9401 > 7.72143e-05 > 1 $$$$ ZINC02521656 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.2200 -11.5762 -1.6195 C 0 0 0 0 0 0 7.9323 -10.2140 -1.0237 C 0 0 0 0 0 0 8.9932 -9.3500 -0.6853 C 0 0 0 0 0 0 8.7221 -8.0786 -0.1453 C 0 0 0 0 0 0 7.3908 -7.6690 0.0643 C 0 0 0 0 0 0 6.3188 -8.5347 -0.2579 C 0 0 0 0 0 0 6.5999 -9.8011 -0.8153 C 0 0 0 0 0 0 4.8934 -8.1095 -0.0566 C 0 0 0 0 0 0 3.9931 -8.5041 -0.7955 O 0 0 0 0 0 0 4.6729 -7.3262 1.0006 N 0 0 0 0 0 0 3.4130 -6.6686 1.3130 C 0 0 0 0 0 0 3.6599 -5.1659 1.4270 C 0 0 0 0 0 0 4.7386 -4.7618 1.8658 O 0 0 0 0 0 0 2.6623 -4.3568 1.0411 N 0 0 0 0 0 0 2.7244 -3.0047 1.0975 N 0 0 0 0 0 0 1.7162 -2.3444 0.6512 C 0 0 0 0 0 0 1.6755 -0.8732 0.6678 C 0 0 0 0 0 0 2.7365 -0.1112 1.2059 C 0 0 0 0 0 0 2.6684 1.2937 1.2109 C 0 0 0 0 0 0 1.5366 1.9521 0.6909 C 0 0 0 0 0 0 0.4742 1.2076 0.1270 C 0 0 0 0 0 0 0.5524 -0.2082 0.1284 C 0 0 0 0 0 0 -0.5839 1.9174 -0.4036 O 0 0 0 0 0 0 -1.7294 1.2014 -0.8390 C 0 0 0 0 0 0 1.5013 3.3236 0.6856 O 0 0 0 0 0 0 0.7974 3.9707 1.6372 C 0 0 0 0 0 0 0.2186 3.4276 2.5816 O 0 0 0 0 0 0 0.8172 5.4227 1.4062 C 0 0 0 0 0 0 0.1848 6.2730 2.2390 C 0 0 0 0 0 0 0.1311 7.7402 2.1142 C 0 0 0 0 0 0 0.7554 8.4385 1.0538 C 0 0 0 0 0 0 0.6776 9.8431 0.9776 C 0 0 0 0 0 0 -0.0244 10.5662 1.9598 C 0 0 0 0 0 0 -0.6486 9.8815 3.0187 C 0 0 0 0 0 0 -0.5700 8.4772 3.0934 C 0 0 0 0 0 0 8.2491 -11.5112 -2.7074 H 0 0 0 0 0 0 9.1793 -11.9601 -1.2714 H 0 0 0 0 0 0 7.4487 -12.2939 -1.3386 H 0 0 0 0 0 0 10.0174 -9.6545 -0.8462 H 0 0 0 0 0 0 9.5368 -7.4135 0.1025 H 0 0 0 0 0 0 7.2031 -6.6814 0.4621 H 0 0 0 0 0 0 5.7819 -10.4560 -1.0826 H 0 0 0 0 0 0 5.4725 -7.0099 1.5296 H 0 0 0 0 0 0 3.0419 -7.0425 2.2671 H 0 0 0 0 0 0 2.6475 -6.8714 0.5620 H 0 0 0 0 0 0 1.8118 -4.7503 0.6690 H 0 0 0 0 0 0 0.8532 -2.8718 0.2411 H 0 0 0 0 0 0 3.6094 -0.5981 1.6189 H 0 0 0 0 0 0 3.4836 1.8691 1.6241 H 0 0 0 0 0 0 -0.2443 -0.8028 -0.2901 H 0 0 0 0 0 0 -2.1551 0.6008 -0.0340 H 0 0 0 0 0 0 -2.4935 1.9091 -1.1604 H 0 0 0 0 0 0 -1.4981 0.5586 -1.6893 H 0 0 0 0 0 0 1.3585 5.7744 0.5427 H 0 0 0 0 0 0 -0.3419 5.8585 3.0884 H 0 0 0 0 0 0 1.3007 7.9144 0.2846 H 0 0 0 0 0 0 1.1578 10.3663 0.1635 H 0 0 0 0 0 0 -0.0838 11.6435 1.9011 H 0 0 0 0 0 0 -1.1884 10.4327 3.7750 H 0 0 0 0 0 0 -1.0545 7.9664 3.9131 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 16 17 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 25 1 0 0 0 21 22 1 0 0 0 21 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 53 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02521656 > -8.89631 > 0.000142295 > 1 $$$$ ZINC02526325 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -4.0022 1.6541 -6.5211 C 0 0 0 0 0 0 -4.2804 2.9488 -7.0329 O 0 0 0 0 0 0 -4.3088 4.0032 -6.1452 C 0 0 0 0 0 0 -4.0635 3.8811 -4.7580 C 0 0 0 0 0 0 -4.1123 5.0166 -3.9317 C 0 0 0 0 0 0 -4.3914 6.2939 -4.4649 C 0 0 0 0 0 0 -4.6606 6.4291 -5.8493 C 0 0 0 0 0 0 -4.6072 5.2747 -6.6727 C 0 0 0 0 0 0 -4.9651 7.6869 -6.3313 O 0 0 0 0 0 0 -5.3689 7.8132 -7.6863 C 0 0 0 0 0 0 -4.4467 7.5063 -3.5271 C 0 0 1 0 0 0 -4.3788 8.4104 -4.1326 H 0 0 0 0 0 0 -5.7843 7.5545 -2.7987 C 0 0 0 0 0 0 -5.9592 6.9211 -1.5477 C 0 0 0 0 0 0 -7.1990 6.9828 -0.8821 C 0 0 0 0 0 0 -8.2899 7.6778 -1.4596 C 0 0 0 0 0 0 -8.1134 8.2923 -2.7142 C 0 0 0 0 0 0 -6.8749 8.2312 -3.3822 C 0 0 0 0 0 0 -9.5316 7.7959 -0.8775 O 0 0 0 0 0 0 -9.7265 7.2253 0.4178 C 0 0 0 0 0 0 -11.1341 7.4840 0.9702 C 0 0 0 0 0 0 -11.9074 8.2319 0.3305 O 0 0 0 0 0 0 -3.3411 7.6396 -2.5751 N 0 0 0 0 0 0 -2.0231 7.2893 -2.7823 C 0 0 0 0 0 0 -1.4997 6.9353 -3.8357 O 0 0 0 0 0 0 -1.3900 7.3889 -1.6091 O 0 0 0 0 0 0 -0.0665 6.8885 -1.4688 C 0 0 0 0 0 0 0.0241 5.9237 -0.2730 C 0 0 1 0 0 0 -0.7930 4.6451 -0.4391 C 0 0 0 0 0 0 -2.1919 4.5290 -0.5503 C 0 0 0 0 0 0 -2.7519 3.2417 -0.7001 C 0 0 0 0 0 0 -1.9219 2.0965 -0.7256 C 0 0 0 0 0 0 -0.5215 2.2223 -0.5916 C 0 0 0 0 0 0 0.0250 3.5096 -0.4437 C 0 0 0 0 0 0 1.4035 3.9375 -0.2530 C 0 0 0 0 0 0 1.4196 5.3315 -0.1339 C 0 0 0 0 0 0 2.6222 6.0301 0.0819 C 0 0 0 0 0 0 3.8211 5.2889 0.1698 C 0 0 0 0 0 0 3.8059 3.8794 0.0449 C 0 0 0 0 0 0 2.5913 3.1902 -0.1666 C 0 0 0 0 0 0 -4.7511 1.3452 -5.7906 H 0 0 0 0 0 0 -4.0214 0.9327 -7.3378 H 0 0 0 0 0 0 -3.0120 1.6103 -6.0655 H 0 0 0 0 0 0 -3.8352 2.9316 -4.2998 H 0 0 0 0 0 0 -3.9284 4.9085 -2.8744 H 0 0 0 0 0 0 -4.7950 5.3337 -7.7326 H 0 0 0 0 0 0 -6.2467 7.2018 -7.9003 H 0 0 0 0 0 0 -5.6346 8.8511 -7.8858 H 0 0 0 0 0 0 -4.5620 7.5429 -8.3686 H 0 0 0 0 0 0 -5.1479 6.3744 -1.0926 H 0 0 0 0 0 0 -7.2948 6.4867 0.0715 H 0 0 0 0 0 0 -8.9464 8.8156 -3.1608 H 0 0 0 0 0 0 -6.7657 8.7060 -4.3463 H 0 0 0 0 0 0 -9.5756 6.1461 0.3783 H 0 0 0 0 0 0 -9.0137 7.6460 1.1275 H 0 0 0 0 0 0 -3.5710 7.9503 -1.6459 H 0 0 0 0 0 0 0.6031 7.7349 -1.3177 H 0 0 0 0 0 0 0.2800 6.3737 -2.3664 H 0 0 0 0 0 0 -0.2582 6.4210 0.6553 H 0 0 0 0 0 0 -2.8271 5.4018 -0.5231 H 0 0 0 0 0 0 -3.8232 3.1313 -0.7928 H 0 0 0 0 0 0 -2.3645 1.1176 -0.8381 H 0 0 0 0 0 0 0.1144 1.3498 -0.5953 H 0 0 0 0 0 0 2.6313 7.1062 0.1766 H 0 0 0 0 0 0 4.7576 5.8021 0.3335 H 0 0 0 0 0 0 4.7302 3.3246 0.1146 H 0 0 0 0 0 0 2.5730 2.1143 -0.2569 H 0 0 0 0 0 0 -11.4110 6.9226 2.0540 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 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 46 1 0 0 0 9 10 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 10 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 68 1 0 0 0 23 24 1 0 0 0 23 56 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 57 1 0 0 0 27 58 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC02526325 > 11_R_23_6_13_12 > 28_ANR_27_29_36_59 > 22.2818 > 9.10706e-05 > 1 > 11_R_23_6_13_12 > 28_ANR_27_29_36_59 $$$$ ZINC02529692 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.7323 1.9395 -0.1787 C 0 0 0 0 0 0 -1.2005 2.1548 1.2612 C 0 0 0 0 0 0 -2.4332 1.4725 1.4296 O 0 0 0 0 0 0 -2.9965 1.4222 2.6882 C 0 0 0 0 0 0 -2.5237 2.1706 3.7955 C 0 0 0 0 0 0 -3.1627 2.0894 5.0522 C 0 0 0 0 0 0 -4.2929 1.2544 5.1994 C 0 0 0 0 0 0 -4.7696 0.5072 4.1072 C 0 0 0 0 0 0 -4.1164 0.5755 2.8610 C 0 0 0 0 0 0 -4.6115 -0.1460 1.8042 O 0 0 0 0 0 0 -3.9674 -1.2663 1.3988 C 0 0 0 0 0 0 -2.9933 -1.7535 1.9784 O 0 0 0 0 0 0 -4.5709 -1.8682 0.1722 C 0 0 0 0 0 0 -5.6748 -1.2756 -0.4900 C 0 0 0 0 0 0 -6.2180 -1.8703 -1.6467 C 0 0 0 0 0 0 -5.6665 -3.0607 -2.1553 C 0 0 0 0 0 0 -4.5700 -3.6576 -1.5066 C 0 0 0 0 0 0 -4.0254 -3.0644 -0.3501 C 0 0 0 0 0 0 -6.3329 -3.7858 -3.5709 Cl 0 0 0 0 0 0 -2.6398 2.8816 6.1772 C 0 0 0 0 0 0 -3.1938 2.8682 7.3367 N 0 0 0 0 0 0 -2.6348 3.6300 8.3074 N 0 0 0 0 0 0 -3.1361 3.7449 9.5461 C 0 0 0 0 0 0 -4.1598 3.1731 9.9261 O 0 0 0 0 0 0 -2.3680 4.6337 10.5218 C 0 0 0 0 0 0 -3.3186 5.2691 11.4218 N 0 0 0 0 0 0 -3.4520 6.5846 11.5999 C 0 0 0 0 0 0 -2.6572 7.4049 11.1442 O 0 0 0 0 0 0 -4.6130 7.0053 12.4532 C 0 0 0 0 0 0 -5.8340 6.2904 12.4276 C 0 0 0 0 0 0 -6.9184 6.7082 13.2236 C 0 0 0 0 0 0 -6.7958 7.8460 14.0433 C 0 0 0 0 0 0 -5.5891 8.5739 14.0646 C 0 0 0 0 0 0 -4.5052 8.1553 13.2651 C 0 0 0 0 0 0 -5.4592 9.8075 14.9334 C 0 0 0 0 0 0 -0.5937 0.8784 -0.3878 H 0 0 0 0 0 0 0.2161 2.4445 -0.3622 H 0 0 0 0 0 0 -1.4628 2.3274 -0.8889 H 0 0 0 0 0 0 -0.4501 1.7674 1.9523 H 0 0 0 0 0 0 -1.3268 3.2216 1.4513 H 0 0 0 0 0 0 -1.6703 2.8226 3.6937 H 0 0 0 0 0 0 -4.8025 1.1814 6.1506 H 0 0 0 0 0 0 -5.6353 -0.1272 4.2287 H 0 0 0 0 0 0 -6.1166 -0.3601 -0.1237 H 0 0 0 0 0 0 -7.0591 -1.4130 -2.1470 H 0 0 0 0 0 0 -4.1465 -4.5712 -1.8975 H 0 0 0 0 0 0 -3.1820 -3.5342 0.1372 H 0 0 0 0 0 0 -1.7539 3.4936 5.9995 H 0 0 0 0 0 0 -1.8047 4.1423 8.0520 H 0 0 0 0 0 0 -1.6834 4.0165 11.1033 H 0 0 0 0 0 0 -1.7674 5.3646 9.9773 H 0 0 0 0 0 0 -4.0393 4.6664 11.7915 H 0 0 0 0 0 0 -5.9546 5.4254 11.7906 H 0 0 0 0 0 0 -7.8484 6.1587 13.2002 H 0 0 0 0 0 0 -7.6340 8.1616 14.6477 H 0 0 0 0 0 0 -3.5804 8.7160 13.2700 H 0 0 0 0 0 0 -5.7575 10.6939 14.3732 H 0 0 0 0 0 0 -6.0914 9.7301 15.8184 H 0 0 0 0 0 0 -4.4296 9.9418 15.2664 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 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 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 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 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 27 28 2 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 30 53 1 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 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02529692 > -4.37906 > 9.90095e-05 > 1 $$$$ ZINC02530133 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 6.9421 6.8481 4.7917 C 0 0 0 0 0 0 5.4469 6.9378 4.4633 C 0 0 0 0 0 0 4.5650 6.9616 5.7165 C 0 0 0 0 0 0 3.2090 7.0455 5.3051 O 0 0 0 0 0 0 2.2314 7.0549 6.2762 C 0 0 0 0 0 0 0.8945 7.0990 5.8354 C 0 0 0 0 0 0 -0.1700 7.1153 6.7572 C 0 0 0 0 0 0 0.0826 7.0748 8.1440 C 0 0 0 0 0 0 1.4209 7.0385 8.5900 C 0 0 0 0 0 0 2.4875 7.0277 7.6695 C 0 0 0 0 0 0 -1.0156 7.0889 9.1194 C 0 0 0 0 0 0 -2.2152 6.3081 9.2019 C 0 0 0 0 0 0 -2.8373 6.7955 10.3176 C 0 0 0 0 0 0 -2.0499 7.7895 10.8610 N 0 0 0 0 0 0 -0.9311 7.9518 10.1243 N 0 0 0 0 0 0 -2.2804 8.5748 12.0230 C 0 0 0 0 0 0 -3.5646 8.6271 12.6143 C 0 0 0 0 0 0 -3.7890 9.4035 13.7686 C 0 0 0 0 0 0 -2.7336 10.1361 14.3434 C 0 0 0 0 0 0 -1.4530 10.0941 13.7613 C 0 0 0 0 0 0 -1.2280 9.3186 12.6071 C 0 0 0 0 0 0 -2.7368 5.2195 8.3692 C 0 0 0 0 0 0 -2.0959 4.7525 7.3614 N 0 0 0 0 0 0 -2.6777 3.7456 6.6675 N 0 0 0 0 0 0 -2.1790 3.1986 5.5512 C 0 0 0 0 0 0 -1.1335 3.5388 4.9913 O 0 0 0 0 0 0 -3.0502 2.0576 4.9738 C 0 0 0 0 0 0 -4.1052 1.7414 5.5326 O 0 0 0 0 0 0 -2.5324 1.5092 3.8661 N 0 0 0 0 0 0 -3.0030 0.4580 3.0379 C 0 0 0 0 0 0 -4.2014 -0.2579 3.2727 C 0 0 0 0 0 0 -4.5927 -1.2881 2.3982 C 0 0 0 0 0 0 -3.7929 -1.6095 1.2874 C 0 0 0 0 0 0 -2.6001 -0.9013 1.0491 C 0 0 0 0 0 0 -2.1950 0.1386 1.9228 C 0 0 0 0 0 0 -1.0403 0.8773 1.7558 O 0 0 0 0 0 0 -0.2059 0.5826 0.6454 C 0 0 0 0 0 0 7.1686 5.9408 5.3525 H 0 0 0 0 0 0 7.5398 6.8329 3.8799 H 0 0 0 0 0 0 7.2667 7.7016 5.3877 H 0 0 0 0 0 0 5.1602 6.0916 3.8379 H 0 0 0 0 0 0 5.2572 7.8345 3.8723 H 0 0 0 0 0 0 4.8251 7.8213 6.3362 H 0 0 0 0 0 0 4.7272 6.0544 6.3008 H 0 0 0 0 0 0 0.6834 7.1153 4.7764 H 0 0 0 0 0 0 -1.1858 7.1494 6.3929 H 0 0 0 0 0 0 1.6272 7.0204 9.6502 H 0 0 0 0 0 0 3.4926 6.9987 8.0599 H 0 0 0 0 0 0 -3.7705 6.4997 10.7707 H 0 0 0 0 0 0 -4.3947 8.0853 12.1892 H 0 0 0 0 0 0 -4.7735 9.4402 14.2124 H 0 0 0 0 0 0 -2.9060 10.7327 15.2279 H 0 0 0 0 0 0 -0.6407 10.6574 14.1973 H 0 0 0 0 0 0 -0.2392 9.2968 12.1715 H 0 0 0 0 0 0 -3.7094 4.8044 8.6389 H 0 0 0 0 0 0 -3.5554 3.3733 7.0058 H 0 0 0 0 0 0 -1.6546 1.9301 3.5815 H 0 0 0 0 0 0 -4.8382 -0.0379 4.1153 H 0 0 0 0 0 0 -5.5085 -1.8312 2.5823 H 0 0 0 0 0 0 -4.0944 -2.4009 0.6164 H 0 0 0 0 0 0 -2.0128 -1.1764 0.1870 H 0 0 0 0 0 0 0.1686 -0.4410 0.6883 H 0 0 0 0 0 0 0.6565 1.2490 0.6575 H 0 0 0 0 0 0 -0.7290 0.7384 -0.2991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02530133 > 23.5738 > 7.06819e-05 > 1 $$$$ ZINC02531188 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.6777 1.4562 0.8016 C 0 0 0 0 0 0 -0.3654 1.8132 1.8614 C 0 0 0 0 0 0 -0.6147 3.2077 1.7805 O 0 0 0 0 0 0 -1.6209 3.7470 2.5553 C 0 0 0 0 0 0 -2.2890 3.0390 3.5858 C 0 0 0 0 0 0 -3.2953 3.6596 4.3581 C 0 0 0 0 0 0 -3.6310 5.0076 4.0999 C 0 0 0 0 0 0 -2.9744 5.7188 3.0794 C 0 0 0 0 0 0 -1.9858 5.0893 2.2978 C 0 0 0 0 0 0 -1.3448 5.8091 1.3215 O 0 0 0 0 0 0 -1.6527 5.5936 0.0197 C 0 0 0 0 0 0 -2.5508 4.8382 -0.3625 O 0 0 0 0 0 0 -0.7971 6.3830 -0.9151 C 0 0 0 0 0 0 0.2437 7.2247 -0.4505 C 0 0 0 0 0 0 1.0327 7.9556 -1.3609 C 0 0 0 0 0 0 0.7920 7.8540 -2.7438 C 0 0 0 0 0 0 -0.2381 7.0202 -3.2170 C 0 0 0 0 0 0 -1.0272 6.2890 -2.3073 C 0 0 0 0 0 0 -3.9659 2.8890 5.4177 C 0 0 0 0 0 0 -4.8701 3.4068 6.1701 N 0 0 0 0 0 0 -5.4295 2.6130 7.1146 N 0 0 0 0 0 0 -6.3488 3.0357 7.9949 C 0 0 0 0 0 0 -6.7745 4.1917 8.0383 O 0 0 0 0 0 0 -6.8875 2.0013 8.9806 C 0 0 0 0 0 0 -7.1915 2.6682 10.2376 N 0 0 0 0 0 0 -6.6871 2.3385 11.4279 C 0 0 0 0 0 0 -6.0371 1.3120 11.6176 O 0 0 0 0 0 0 -7.0172 3.2784 12.5507 C 0 0 0 0 0 0 -7.1296 4.6712 12.3270 C 0 0 0 0 0 0 -7.4250 5.5405 13.3953 C 0 0 0 0 0 0 -7.6016 5.0284 14.6945 C 0 0 0 0 0 0 -7.4769 3.6445 14.9307 C 0 0 0 0 0 0 -7.1788 2.7760 13.8603 C 0 0 0 0 0 0 -7.6508 3.0922 16.3301 C 0 0 0 0 0 0 0.9062 0.3906 0.8195 H 0 0 0 0 0 0 1.6063 2.0025 0.9683 H 0 0 0 0 0 0 0.3181 1.7060 -0.1970 H 0 0 0 0 0 0 -1.2811 1.2484 1.6792 H 0 0 0 0 0 0 0.0108 1.5507 2.8512 H 0 0 0 0 0 0 -2.0327 2.0138 3.8028 H 0 0 0 0 0 0 -4.3937 5.5057 4.6828 H 0 0 0 0 0 0 -3.2362 6.7494 2.8898 H 0 0 0 0 0 0 0.4516 7.3191 0.6057 H 0 0 0 0 0 0 1.8243 8.5946 -0.9969 H 0 0 0 0 0 0 1.3975 8.4147 -3.4413 H 0 0 0 0 0 0 -0.4243 6.9400 -4.2783 H 0 0 0 0 0 0 -1.8151 5.6516 -2.6845 H 0 0 0 0 0 0 -3.6704 1.8472 5.5530 H 0 0 0 0 0 0 -5.1059 1.6585 7.1456 H 0 0 0 0 0 0 -7.8016 1.5661 8.5769 H 0 0 0 0 0 0 -6.1686 1.1903 9.1102 H 0 0 0 0 0 0 -7.6752 3.5508 10.1570 H 0 0 0 0 0 0 -6.9786 5.0863 11.3404 H 0 0 0 0 0 0 -7.5096 6.6031 13.2188 H 0 0 0 0 0 0 -7.8243 5.7030 15.5087 H 0 0 0 0 0 0 -7.0719 1.7146 14.0377 H 0 0 0 0 0 0 -6.6906 3.0685 16.8459 H 0 0 0 0 0 0 -8.3386 3.7080 16.9102 H 0 0 0 0 0 0 -8.0503 2.0781 16.3009 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 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 26 27 2 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 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02531188 > -3.10687 > 6.46795e-05 > 1 $$$$ ZINC02531228 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.5749 -6.0010 -5.2700 C 0 0 0 0 0 0 1.4580 -6.7419 -4.0651 O 0 0 0 0 0 0 1.3764 -6.0558 -2.8704 C 0 0 0 0 0 0 1.4034 -4.6417 -2.7733 C 0 0 0 0 0 0 1.3148 -3.9987 -1.5210 C 0 0 0 0 0 0 1.1973 -4.7830 -0.3537 C 0 0 0 0 0 0 1.1698 -6.1866 -0.4387 C 0 0 0 0 0 0 1.2593 -6.8331 -1.6956 C 0 0 0 0 0 0 1.2401 -8.2026 -1.8553 O 0 0 0 0 0 0 1.0917 -9.0257 -0.7061 C 0 0 0 0 0 0 1.0672 -10.5050 -1.0523 C 0 0 0 0 0 0 0.8783 -10.9362 -2.3841 C 0 0 0 0 0 0 0.8468 -12.3119 -2.6871 C 0 0 0 0 0 0 0.9998 -13.2635 -1.6611 C 0 0 0 0 0 0 1.1828 -12.8393 -0.3312 C 0 0 0 0 0 0 1.2146 -11.4636 -0.0273 C 0 0 0 0 0 0 0.9610 -14.9473 -2.0319 Cl 0 0 0 0 0 0 1.3470 -2.5283 -1.4616 C 0 0 0 0 0 0 1.2696 -1.8882 -0.3498 N 0 0 0 0 0 0 1.3087 -0.5351 -0.4017 N 0 0 0 0 0 0 1.2002 0.2556 0.6762 C 0 0 0 0 0 0 1.0509 -0.1687 1.8239 O 0 0 0 0 0 0 1.2792 1.7620 0.4373 C 0 0 0 0 0 0 0.4496 2.4365 1.4247 N 0 0 0 0 0 0 -0.5659 3.2574 1.1490 C 0 0 0 0 0 0 -0.8120 3.6533 0.0110 O 0 0 0 0 0 0 -1.3934 3.6575 2.3409 C 0 0 0 0 0 0 -1.8282 2.6347 3.2177 C 0 0 0 0 0 0 -2.6196 2.9295 4.3410 C 0 0 0 0 0 0 -2.9927 4.2573 4.6030 C 0 0 0 0 0 0 -2.5759 5.2931 3.7441 C 0 0 0 0 0 0 -1.7736 5.0086 2.6033 C 0 0 0 0 0 0 -1.3725 6.0950 1.7826 C 0 0 0 0 0 0 -1.7645 7.4141 2.0798 C 0 0 0 0 0 0 -2.5625 7.6767 3.2062 C 0 0 0 0 0 0 -2.9659 6.6168 4.0368 C 0 0 0 0 0 0 0.7097 -5.3558 -5.4273 H 0 0 0 0 0 0 2.4848 -5.3995 -5.2818 H 0 0 0 0 0 0 1.6269 -6.6919 -6.1114 H 0 0 0 0 0 0 1.4920 -4.0311 -3.6580 H 0 0 0 0 0 0 1.1272 -4.3130 0.6178 H 0 0 0 0 0 0 1.0794 -6.7437 0.4806 H 0 0 0 0 0 0 1.9185 -8.8487 -0.0164 H 0 0 0 0 0 0 0.1604 -8.7853 -0.1909 H 0 0 0 0 0 0 0.7584 -10.2137 -3.1792 H 0 0 0 0 0 0 0.7050 -12.6378 -3.7070 H 0 0 0 0 0 0 1.2981 -13.5714 0.4544 H 0 0 0 0 0 0 1.3536 -11.1459 0.9958 H 0 0 0 0 0 0 1.4392 -1.9839 -2.4030 H 0 0 0 0 0 0 1.4081 -0.1255 -1.3177 H 0 0 0 0 0 0 2.3123 2.0881 0.5568 H 0 0 0 0 0 0 0.9774 2.0000 -0.5843 H 0 0 0 0 0 0 0.5392 2.1006 2.3731 H 0 0 0 0 0 0 -1.5659 1.6036 3.0231 H 0 0 0 0 0 0 -2.9454 2.1360 4.9979 H 0 0 0 0 0 0 -3.6028 4.4767 5.4670 H 0 0 0 0 0 0 -0.7583 5.9450 0.9080 H 0 0 0 0 0 0 -1.4511 8.2251 1.4387 H 0 0 0 0 0 0 -2.8640 8.6889 3.4334 H 0 0 0 0 0 0 -3.5771 6.8260 4.9025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 18 19 2 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 21 22 2 0 0 0 21 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 25 26 2 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 28 54 1 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 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02531228 > 7.5016 > 5.15989e-05 > 1 $$$$ ZINC02531392 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.0948 -7.1261 -4.9076 C 0 0 0 0 0 0 3.1661 -6.1209 -4.2251 C 0 0 0 0 0 0 2.2526 -6.8454 -3.4165 O 0 0 0 0 0 0 1.4099 -6.1435 -2.5795 C 0 0 0 0 0 0 1.2177 -4.7408 -2.6502 C 0 0 0 0 0 0 0.3201 -4.0866 -1.7782 C 0 0 0 0 0 0 -0.3981 -4.8474 -0.8287 C 0 0 0 0 0 0 -0.2147 -6.2398 -0.7506 C 0 0 0 0 0 0 0.6963 -6.8856 -1.6094 C 0 0 0 0 0 0 0.8427 -8.2474 -1.5286 O 0 0 0 0 0 0 1.9540 -8.7686 -0.9544 C 0 0 0 0 0 0 2.8311 -8.0941 -0.4078 O 0 0 0 0 0 0 2.0027 -10.2585 -1.0371 C 0 0 0 0 0 0 0.9938 -11.0074 -1.6918 C 0 0 0 0 0 0 1.0715 -12.4131 -1.7515 C 0 0 0 0 0 0 2.1564 -13.0860 -1.1592 C 0 0 0 0 0 0 3.1650 -12.3527 -0.5072 C 0 0 0 0 0 0 3.0881 -10.9473 -0.4474 C 0 0 0 0 0 0 0.1493 -2.6285 -1.8841 C 0 0 0 0 0 0 -0.6697 -1.9811 -1.1346 N 0 0 0 0 0 0 -0.7533 -0.6403 -1.3092 N 0 0 0 0 0 0 -1.5415 0.1592 -0.5755 C 0 0 0 0 0 0 -2.2696 -0.2448 0.3333 O 0 0 0 0 0 0 -1.5219 1.6480 -0.9155 C 0 0 0 0 0 0 -1.7539 2.4091 0.3031 N 0 0 0 0 0 0 -0.9336 3.3355 0.8030 C 0 0 0 0 0 0 0.0467 3.7565 0.1913 O 0 0 0 0 0 0 -1.2981 3.8225 2.1797 C 0 0 0 0 0 0 -1.5854 2.8525 3.1699 C 0 0 0 0 0 0 -1.9152 3.2309 4.4825 C 0 0 0 0 0 0 -1.9591 4.5912 4.8267 C 0 0 0 0 0 0 -1.6741 5.5761 3.8608 C 0 0 0 0 0 0 -1.3391 5.2067 2.5275 C 0 0 0 0 0 0 -1.0758 6.2436 1.5947 C 0 0 0 0 0 0 -1.1326 7.5973 1.9771 C 0 0 0 0 0 0 -1.4580 7.9444 3.2992 C 0 0 0 0 0 0 -1.7292 6.9341 4.2383 C 0 0 0 0 0 0 4.6442 -7.7106 -4.1690 H 0 0 0 0 0 0 3.5294 -7.8205 -5.5293 H 0 0 0 0 0 0 4.8213 -6.6200 -5.5432 H 0 0 0 0 0 0 2.6307 -5.5431 -4.9798 H 0 0 0 0 0 0 3.7551 -5.4322 -3.6169 H 0 0 0 0 0 0 1.7498 -4.1505 -3.3797 H 0 0 0 0 0 0 -1.0947 -4.3689 -0.1538 H 0 0 0 0 0 0 -0.7691 -6.8139 -0.0228 H 0 0 0 0 0 0 0.1514 -10.5159 -2.1571 H 0 0 0 0 0 0 0.2974 -12.9755 -2.2534 H 0 0 0 0 0 0 2.2153 -14.1639 -1.2054 H 0 0 0 0 0 0 3.9993 -12.8671 -0.0523 H 0 0 0 0 0 0 3.8703 -10.3960 0.0563 H 0 0 0 0 0 0 0.7465 -2.0997 -2.6289 H 0 0 0 0 0 0 -0.1642 -0.2450 -2.0258 H 0 0 0 0 0 0 -0.5775 1.9152 -1.3931 H 0 0 0 0 0 0 -2.3195 1.8617 -1.6268 H 0 0 0 0 0 0 -2.4938 2.0649 0.8986 H 0 0 0 0 0 0 -1.5397 1.7990 2.9289 H 0 0 0 0 0 0 -2.1284 2.4770 5.2266 H 0 0 0 0 0 0 -2.2114 4.8750 5.8380 H 0 0 0 0 0 0 -0.8234 6.0283 0.5677 H 0 0 0 0 0 0 -0.9240 8.3698 1.2513 H 0 0 0 0 0 0 -1.5005 8.9832 3.5927 H 0 0 0 0 0 0 -1.9813 7.2080 5.2523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 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 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 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 26 27 2 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 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02531392 > 8.39569 > 5.77794e-05 > 1 $$$$ ZINC02531474 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.8918 4.4888 -3.6111 C 0 0 0 0 0 0 3.2654 3.7788 -2.4291 C 0 0 0 0 0 0 3.1165 4.4576 -1.2049 C 0 0 0 0 0 0 2.5595 3.7952 -0.0964 C 0 0 0 0 0 0 2.1384 2.4565 -0.2107 C 0 0 0 0 0 0 2.2633 1.7662 -1.4407 C 0 0 0 0 0 0 2.8304 2.4417 -2.5467 C 0 0 0 0 0 0 1.8472 0.3396 -1.5875 C 0 0 0 0 0 0 1.9102 -0.2783 -2.6536 O 0 0 0 0 0 0 1.4716 -0.2265 -0.4110 O 0 0 0 0 0 0 1.3404 -1.5952 -0.3041 C 0 0 0 0 0 0 0.0299 -2.1061 -0.2424 C 0 0 0 0 0 0 -0.1945 -3.4861 -0.1291 C 0 0 0 0 0 0 0.8932 -4.3750 -0.0601 C 0 0 0 0 0 0 0.6351 -5.7573 0.0500 C 0 0 0 0 0 0 1.6976 -6.6737 0.1321 C 0 0 0 0 0 0 3.0229 -6.2081 0.1086 C 0 0 0 0 0 0 3.2864 -4.8295 -0.0016 C 0 0 0 0 0 0 2.2281 -3.8857 -0.0947 C 0 0 0 0 0 0 2.4597 -2.4813 -0.2071 C 0 0 0 0 0 0 3.8387 -1.9438 -0.2699 C 0 0 0 0 0 0 4.1736 -0.8796 0.3667 N 0 0 0 0 0 0 5.3325 -0.2765 0.0216 N 0 0 0 0 0 0 5.5939 0.9969 0.3494 C 0 0 0 0 0 0 5.0483 1.5819 1.2872 O 0 0 0 0 0 0 6.5786 1.7419 -0.5496 C 0 0 0 0 0 0 6.2101 3.1484 -0.5720 N 0 0 0 0 0 0 7.0506 4.1668 -0.3976 C 0 0 0 0 0 0 8.2730 4.0529 -0.4650 O 0 0 0 0 0 0 6.3794 5.4809 -0.1206 C 0 0 0 0 0 0 5.5058 5.5540 0.9888 C 0 0 0 0 0 0 4.8360 6.7490 1.3033 C 0 0 0 0 0 0 5.0327 7.8896 0.5075 C 0 0 0 0 0 0 5.9017 7.8402 -0.6007 C 0 0 0 0 0 0 6.5898 6.6382 -0.9253 C 0 0 0 0 0 0 7.4468 6.6382 -2.0558 C 0 0 0 0 0 0 7.6167 7.7982 -2.8350 C 0 0 0 0 0 0 6.9322 8.9796 -2.5009 C 0 0 0 0 0 0 6.0765 8.9993 -1.3852 C 0 0 0 0 0 0 4.3649 3.7788 -4.2899 H 0 0 0 0 0 0 3.1320 5.0411 -4.1643 H 0 0 0 0 0 0 4.6548 5.1943 -3.2784 H 0 0 0 0 0 0 3.4400 5.4852 -1.1077 H 0 0 0 0 0 0 2.4626 4.3118 0.8478 H 0 0 0 0 0 0 1.7321 1.9675 0.6633 H 0 0 0 0 0 0 2.9398 1.9259 -3.4908 H 0 0 0 0 0 0 -0.8121 -1.4313 -0.2949 H 0 0 0 0 0 0 -1.2086 -3.8576 -0.0950 H 0 0 0 0 0 0 -0.3814 -6.1230 0.0746 H 0 0 0 0 0 0 1.4953 -7.7318 0.2181 H 0 0 0 0 0 0 3.8413 -6.9104 0.1791 H 0 0 0 0 0 0 4.3215 -4.5245 -0.0037 H 0 0 0 0 0 0 4.5594 -2.4558 -0.9090 H 0 0 0 0 0 0 5.8445 -0.7064 -0.7331 H 0 0 0 0 0 0 7.5886 1.5925 -0.1638 H 0 0 0 0 0 0 6.5465 1.3519 -1.5670 H 0 0 0 0 0 0 5.2229 3.3440 -0.4610 H 0 0 0 0 0 0 5.3488 4.6809 1.6088 H 0 0 0 0 0 0 4.1729 6.7896 2.1554 H 0 0 0 0 0 0 4.5141 8.8046 0.7540 H 0 0 0 0 0 0 7.9945 5.7537 -2.3450 H 0 0 0 0 0 0 8.2781 7.7799 -3.6891 H 0 0 0 0 0 0 7.0649 9.8703 -3.0976 H 0 0 0 0 0 0 5.5543 9.9109 -1.1341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 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 24 25 2 0 0 0 24 26 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 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02531474 > 19.3324 > 0.000110184 > 1 $$$$ ZINC02531758 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.9696 15.2173 2.4909 C 0 0 0 0 0 0 -0.5703 13.9046 1.8160 C 0 0 0 0 0 0 0.3184 13.2012 2.6715 O 0 0 0 0 0 0 0.7053 11.9309 2.3036 C 0 0 0 0 0 0 1.4742 11.2018 3.2311 C 0 0 0 0 0 0 1.8859 9.8835 2.9523 C 0 0 0 0 0 0 1.5384 9.2650 1.7308 C 0 0 0 0 0 0 0.7873 10.0052 0.7878 C 0 0 0 0 0 0 0.3737 11.3218 1.0692 C 0 0 0 0 0 0 1.9267 7.8442 1.4887 C 0 0 0 0 0 0 2.4883 7.1424 2.3332 O 0 0 0 0 0 0 1.5333 7.3898 0.2743 O 0 0 0 0 0 0 1.4720 6.0351 0.0379 C 0 0 0 0 0 0 2.5683 5.4373 -0.6132 C 0 0 0 0 0 0 2.5724 4.0608 -0.8822 C 0 0 0 0 0 0 1.4700 3.2671 -0.5172 C 0 0 0 0 0 0 1.5058 1.8853 -0.7981 C 0 0 0 0 0 0 0.4174 1.0632 -0.4593 C 0 0 0 0 0 0 -0.7133 1.6235 0.1582 C 0 0 0 0 0 0 -0.7544 3.0020 0.4415 C 0 0 0 0 0 0 0.3381 3.8507 0.1167 C 0 0 0 0 0 0 0.3297 5.2524 0.3896 C 0 0 0 0 0 0 -0.8309 5.8889 1.0586 C 0 0 0 0 0 0 -1.2832 7.0325 0.6851 N 0 0 0 0 0 0 -2.2229 7.6321 1.4523 N 0 0 0 0 0 0 -2.6340 8.8916 1.2439 C 0 0 0 0 0 0 -2.3736 9.5299 0.2199 O 0 0 0 0 0 0 -3.4214 9.5532 2.3757 C 0 0 0 0 0 0 -3.5454 10.9746 2.0924 N 0 0 0 0 0 0 -4.6787 11.6743 2.1184 C 0 0 0 0 0 0 -5.7098 11.2728 2.6522 O 0 0 0 0 0 0 -4.5909 13.0364 1.4971 C 0 0 0 0 0 0 -3.8821 13.2350 0.2887 C 0 0 0 0 0 0 -3.8008 14.5202 -0.2835 C 0 0 0 0 0 0 -4.4361 15.6111 0.3395 C 0 0 0 0 0 0 -5.1631 15.4155 1.5291 C 0 0 0 0 0 0 -5.2462 14.1305 2.1020 C 0 0 0 0 0 0 -4.3244 17.1850 -0.3556 Cl 0 0 0 0 0 0 -1.4657 15.0304 3.4433 H 0 0 0 0 0 0 -0.0954 15.8395 2.6831 H 0 0 0 0 0 0 -1.6557 15.7857 1.8626 H 0 0 0 0 0 0 -0.0924 14.1107 0.8571 H 0 0 0 0 0 0 -1.4639 13.3086 1.6328 H 0 0 0 0 0 0 1.7396 11.6574 4.1740 H 0 0 0 0 0 0 2.4603 9.3421 3.6911 H 0 0 0 0 0 0 0.4847 9.5644 -0.1522 H 0 0 0 0 0 0 -0.2102 11.8342 0.3200 H 0 0 0 0 0 0 3.4203 6.0393 -0.8941 H 0 0 0 0 0 0 3.4287 3.6182 -1.3706 H 0 0 0 0 0 0 2.3692 1.4477 -1.2785 H 0 0 0 0 0 0 0.4486 0.0053 -0.6778 H 0 0 0 0 0 0 -1.5543 0.9943 0.4127 H 0 0 0 0 0 0 -1.6510 3.3817 0.9063 H 0 0 0 0 0 0 -1.2877 5.3647 1.8989 H 0 0 0 0 0 0 -2.4842 7.1495 2.2984 H 0 0 0 0 0 0 -4.3965 9.0703 2.4625 H 0 0 0 0 0 0 -2.8966 9.4235 3.3223 H 0 0 0 0 0 0 -2.7673 11.3750 1.5899 H 0 0 0 0 0 0 -3.4021 12.4028 -0.2085 H 0 0 0 0 0 0 -3.2550 14.6706 -1.2036 H 0 0 0 0 0 0 -5.6583 16.2516 2.0007 H 0 0 0 0 0 0 -5.8089 13.9822 3.0134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 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 13 22 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02531758 > 8.62512 > 6.93288e-05 > 1 $$$$ ZINC02532001 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.1442 11.3254 -2.3132 C 0 0 0 0 0 0 2.3595 10.3142 -1.1807 C 0 0 0 0 0 0 3.5872 9.4248 -1.4052 C 0 0 0 0 0 0 3.6958 8.5303 -0.3083 O 0 0 0 0 0 0 4.7247 7.6136 -0.3125 C 0 0 0 0 0 0 4.7837 6.7160 0.7711 C 0 0 0 0 0 0 5.8018 5.7464 0.8513 C 0 0 0 0 0 0 6.7771 5.6462 -0.1624 C 0 0 0 0 0 0 6.7270 6.5498 -1.2450 C 0 0 0 0 0 0 5.7128 7.5247 -1.3240 C 0 0 0 0 0 0 7.8424 4.6371 -0.0994 C 0 0 0 0 0 0 7.7908 3.2218 0.1267 C 0 0 0 0 0 0 9.1038 2.8431 0.0772 C 0 0 0 0 0 0 9.8731 3.9591 -0.1778 N 0 0 0 0 0 0 9.0892 5.0518 -0.2845 N 0 0 0 0 0 0 11.2835 4.0560 -0.3171 C 0 0 0 0 0 0 12.0630 2.9024 -0.5674 C 0 0 0 0 0 0 13.4623 3.0011 -0.7012 C 0 0 0 0 0 0 14.0961 4.2528 -0.5870 C 0 0 0 0 0 0 13.3293 5.4071 -0.3415 C 0 0 0 0 0 0 11.9304 5.3093 -0.2084 C 0 0 0 0 0 0 6.6679 2.3046 0.3481 C 0 0 0 0 0 0 5.4495 2.7032 0.3802 N 0 0 0 0 0 0 4.4853 1.7754 0.5829 N 0 0 0 0 0 0 3.1832 2.0744 0.6990 C 0 0 0 0 0 0 2.7391 3.2236 0.6690 O 0 0 0 0 0 0 2.2192 0.9065 0.8971 C 0 0 0 0 0 0 0.9375 1.2631 0.3079 N 0 0 0 0 0 0 0.2966 0.5616 -0.6281 C 0 0 0 0 0 0 0.6257 -0.5767 -0.9550 O 0 0 0 0 0 0 -0.9062 1.2317 -1.2277 C 0 0 0 0 0 0 -0.9425 2.6344 -1.4177 C 0 0 0 0 0 0 -2.0729 3.2440 -1.9986 C 0 0 0 0 0 0 -3.1694 2.4599 -2.4028 C 0 0 0 0 0 0 -3.1345 1.0637 -2.2319 C 0 0 0 0 0 0 -2.0052 0.4517 -1.6516 C 0 0 0 0 0 0 -4.2536 3.0475 -2.9602 F 0 0 0 0 0 0 3.0008 11.9926 -2.4141 H 0 0 0 0 0 0 1.9964 10.8213 -3.2688 H 0 0 0 0 0 0 1.2645 11.9406 -2.1226 H 0 0 0 0 0 0 1.4736 9.6860 -1.0806 H 0 0 0 0 0 0 2.4676 10.8453 -0.2343 H 0 0 0 0 0 0 4.4838 10.0426 -1.4785 H 0 0 0 0 0 0 3.4757 8.8682 -2.3373 H 0 0 0 0 0 0 4.0349 6.7685 1.5474 H 0 0 0 0 0 0 5.8236 5.0700 1.6924 H 0 0 0 0 0 0 7.4770 6.4921 -2.0204 H 0 0 0 0 0 0 5.7167 8.1914 -2.1720 H 0 0 0 0 0 0 9.5467 1.8674 0.2024 H 0 0 0 0 0 0 11.6018 1.9329 -0.6716 H 0 0 0 0 0 0 14.0508 2.1161 -0.8955 H 0 0 0 0 0 0 15.1692 4.3289 -0.6908 H 0 0 0 0 0 0 13.8115 6.3702 -0.2557 H 0 0 0 0 0 0 11.3541 6.2039 -0.0190 H 0 0 0 0 0 0 6.9030 1.2483 0.4867 H 0 0 0 0 0 0 4.7884 0.8148 0.6220 H 0 0 0 0 0 0 2.0866 0.7274 1.9639 H 0 0 0 0 0 0 2.6327 -0.0036 0.4587 H 0 0 0 0 0 0 0.6342 2.2106 0.4823 H 0 0 0 0 0 0 -0.1030 3.2534 -1.1328 H 0 0 0 0 0 0 -2.1004 4.3142 -2.1421 H 0 0 0 0 0 0 -3.9744 0.4645 -2.5507 H 0 0 0 0 0 0 -1.9806 -0.6224 -1.5303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02532001 > -9.04688 > 6.90752e-05 > 1 $$$$ ZINC02532103 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.7181 9.6129 2.3948 C 0 0 0 0 0 0 -4.3398 9.0370 1.1170 C 0 0 0 0 0 0 -5.6563 8.2976 1.3791 C 0 0 0 0 0 0 -6.1304 7.7843 0.1434 O 0 0 0 0 0 0 -7.2160 6.9371 0.1685 C 0 0 0 0 0 0 -7.4771 6.1989 -1.0019 C 0 0 0 0 0 0 -8.5542 5.2942 -1.0579 C 0 0 0 0 0 0 -9.3898 5.1086 0.0623 C 0 0 0 0 0 0 -9.1524 5.8679 1.2266 C 0 0 0 0 0 0 -8.0739 6.7736 1.2843 C 0 0 0 0 0 0 -10.4820 4.1311 0.0308 C 0 0 0 0 0 0 -10.4475 2.7132 -0.1700 C 0 0 0 0 0 0 -11.7606 2.3457 -0.0733 C 0 0 0 0 0 0 -12.5135 3.4770 0.1723 N 0 0 0 0 0 0 -11.7157 4.5641 0.2482 N 0 0 0 0 0 0 -13.9187 3.5891 0.3527 C 0 0 0 0 0 0 -14.7808 2.5358 -0.0331 C 0 0 0 0 0 0 -16.1733 2.6481 0.1508 C 0 0 0 0 0 0 -16.7188 3.8136 0.7209 C 0 0 0 0 0 0 -15.8707 4.8691 1.1048 C 0 0 0 0 0 0 -14.4786 4.7578 0.9207 C 0 0 0 0 0 0 -9.3189 1.8036 -0.3924 C 0 0 0 0 0 0 -8.1372 2.2497 -0.6112 N 0 0 0 0 0 0 -7.1170 1.3709 -0.7321 N 0 0 0 0 0 0 -5.8553 1.7601 -0.9671 C 0 0 0 0 0 0 -5.5394 2.9190 -1.2432 O 0 0 0 0 0 0 -4.7601 0.7016 -0.8739 C 0 0 0 0 0 0 -3.6093 1.3369 -0.2509 N 0 0 0 0 0 0 -3.0115 0.9229 0.8665 C 0 0 0 0 0 0 -3.1973 -0.1892 1.3551 O 0 0 0 0 0 0 -2.0583 1.9004 1.4854 C 0 0 0 0 0 0 -0.8976 1.4341 2.1410 C 0 0 0 0 0 0 -0.0096 2.3426 2.7508 C 0 0 0 0 0 0 -0.2858 3.7233 2.7202 C 0 0 0 0 0 0 -1.4505 4.1939 2.0855 C 0 0 0 0 0 0 -2.3347 3.2881 1.4707 C 0 0 0 0 0 0 -1.8603 6.1706 2.0664 Br 0 0 0 0 0 0 -4.3878 10.3281 2.8731 H 0 0 0 0 0 0 -3.4981 8.8232 3.1140 H 0 0 0 0 0 0 -2.7829 10.1273 2.1730 H 0 0 0 0 0 0 -3.6318 8.3532 0.6472 H 0 0 0 0 0 0 -4.5126 9.8402 0.4000 H 0 0 0 0 0 0 -6.3879 8.9835 1.8085 H 0 0 0 0 0 0 -5.4890 7.4848 2.0883 H 0 0 0 0 0 0 -6.8296 6.3121 -1.8587 H 0 0 0 0 0 0 -8.7213 4.7197 -1.9567 H 0 0 0 0 0 0 -9.7982 5.7431 2.0834 H 0 0 0 0 0 0 -7.9234 7.3298 2.1962 H 0 0 0 0 0 0 -12.2115 1.3687 -0.1481 H 0 0 0 0 0 0 -14.3919 1.6363 -0.4836 H 0 0 0 0 0 0 -16.8253 1.8405 -0.1494 H 0 0 0 0 0 0 -17.7870 3.9006 0.8606 H 0 0 0 0 0 0 -16.2853 5.7670 1.5395 H 0 0 0 0 0 0 -13.8403 5.5771 1.2200 H 0 0 0 0 0 0 -9.5108 0.7302 -0.3630 H 0 0 0 0 0 0 -7.3257 0.4058 -0.5290 H 0 0 0 0 0 0 -4.4931 0.3663 -1.8760 H 0 0 0 0 0 0 -5.1080 -0.1672 -0.3121 H 0 0 0 0 0 0 -3.4289 2.2808 -0.5644 H 0 0 0 0 0 0 -0.6906 0.3728 2.1760 H 0 0 0 0 0 0 0.8789 1.9797 3.2470 H 0 0 0 0 0 0 0.3883 4.4239 3.1905 H 0 0 0 0 0 0 -3.2321 3.6718 1.0055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 63 1 0 0 0 M END > ZINC02532103 > -15.4825 > 7.95661e-05 > 1 $$$$ ZINC02532931 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.0996 1.5270 0.0827 C 0 0 0 0 0 0 -4.7011 0.9060 0.1840 C 0 0 0 0 0 0 -3.5829 1.9522 0.1213 C 0 0 0 0 0 0 -2.3363 1.2796 0.2224 O 0 0 0 0 0 0 -1.1835 2.0298 0.1382 C 0 0 0 0 0 0 0.0376 1.3286 0.1576 C 0 0 0 0 0 0 1.2649 2.0140 0.0698 C 0 0 0 0 0 0 1.2965 3.4211 -0.0382 C 0 0 0 0 0 0 0.0742 4.1269 -0.0449 C 0 0 0 0 0 0 -1.1544 3.4427 0.0387 C 0 0 0 0 0 0 2.5805 4.1296 -0.1436 C 0 0 0 0 0 0 2.9227 5.2869 -0.9128 C 0 0 0 0 0 0 4.2343 5.5051 -0.5868 C 0 0 0 0 0 0 4.6346 4.5262 0.2991 N 0 0 0 0 0 0 3.6139 3.6809 0.5557 N 0 0 0 0 0 0 5.9080 4.3387 0.9011 C 0 0 0 0 0 0 6.8644 5.3811 0.9015 C 0 0 0 0 0 0 8.1280 5.1916 1.4956 C 0 0 0 0 0 0 8.4486 3.9595 2.0962 C 0 0 0 0 0 0 7.5030 2.9170 2.1046 C 0 0 0 0 0 0 6.2395 3.1061 1.5112 C 0 0 0 0 0 0 2.0670 6.0431 -1.7938 C 0 0 0 0 0 0 2.2261 7.3078 -2.2429 C 0 0 0 0 0 0 1.2891 7.9575 -3.1505 C 0 0 0 0 0 0 0.2703 7.4125 -3.5767 O 0 0 0 0 0 0 1.6640 9.2242 -3.4544 N 0 0 0 0 0 0 2.7924 9.6965 -2.8552 C 0 0 0 0 0 0 3.5222 11.1950 -2.9578 S 0 0 0 0 0 0 3.4805 8.4620 -1.8525 S 0 0 0 0 0 0 0.8497 10.0557 -4.3731 C 0 0 0 0 0 0 1.3187 9.9872 -5.8420 C 0 0 0 0 0 0 0.2759 11.0254 -6.8952 S 0 0 0 0 0 0 -1.0566 10.4379 -6.7118 O 0 0 0 0 0 0 0.4503 12.3583 -6.3055 O 0 0 0 0 0 0 -6.2795 2.2286 0.8977 H 0 0 0 0 0 0 -6.2235 2.0660 -0.8572 H 0 0 0 0 0 0 -6.8711 0.7581 0.1288 H 0 0 0 0 0 0 -4.5644 0.1849 -0.6227 H 0 0 0 0 0 0 -4.6182 0.3451 1.1156 H 0 0 0 0 0 0 -3.6952 2.6636 0.9411 H 0 0 0 0 0 0 -3.6419 2.5009 -0.8203 H 0 0 0 0 0 0 0.0311 0.2516 0.2364 H 0 0 0 0 0 0 2.1908 1.4575 0.0821 H 0 0 0 0 0 0 0.0708 5.2048 -0.1092 H 0 0 0 0 0 0 -2.0603 4.0287 0.0248 H 0 0 0 0 0 0 4.9216 6.2613 -0.9291 H 0 0 0 0 0 0 6.6414 6.3391 0.4582 H 0 0 0 0 0 0 8.8511 5.9943 1.4925 H 0 0 0 0 0 0 9.4175 3.8149 2.5521 H 0 0 0 0 0 0 7.7436 1.9705 2.5662 H 0 0 0 0 0 0 5.5232 2.2970 1.5241 H 0 0 0 0 0 0 1.2031 5.5177 -2.1808 H 0 0 0 0 0 0 -0.1991 9.7548 -4.3330 H 0 0 0 0 0 0 0.8271 11.0974 -4.0495 H 0 0 0 0 0 0 2.3239 10.3702 -5.9904 H 0 0 0 0 0 0 1.2356 8.9909 -6.2662 H 0 0 0 0 0 0 0.8783 10.8326 -8.2195 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 29 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 26 30 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC02532931 > -11.4864 > 7.55193e-05 > 1 $$$$ ZINC02540529 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 2.3511 6.5771 2.6737 C 0 0 0 0 0 0 2.4002 5.7665 1.3611 C 0 0 0 0 0 0 2.8822 4.3406 1.6788 C 0 0 0 0 0 0 3.3624 6.3958 0.3312 C 0 0 0 0 0 0 1.0936 5.5671 0.8114 O 0 0 0 0 0 0 0.2735 6.5662 0.3744 C 0 0 0 0 0 0 0.5788 7.7575 0.4225 O 0 0 0 0 0 0 -0.9306 6.0337 -0.1180 N 0 0 0 0 0 0 -1.0510 4.6372 -0.5671 C 0 0 0 0 0 0 -0.9237 4.5479 -2.0845 C 0 0 0 0 0 0 -0.5770 3.3262 -2.6967 C 0 0 0 0 0 0 -0.4771 3.2410 -4.0991 C 0 0 0 0 0 0 -0.7250 4.3765 -4.8945 C 0 0 0 0 0 0 -1.0738 5.5986 -4.2890 C 0 0 0 0 0 0 -1.1793 5.6899 -2.8863 C 0 0 0 0 0 0 -1.5772 7.0169 -2.2431 C 0 0 0 0 0 0 -1.9681 6.8683 -0.7539 C 0 0 2 0 0 0 -2.8884 6.2836 -0.7178 H 0 0 0 0 0 0 -2.3044 8.2009 -0.0286 C 0 0 0 0 0 0 -3.7906 8.6358 -0.0836 C 0 0 1 0 0 0 -4.4099 7.8702 0.3863 H 0 0 0 0 0 0 -4.0517 9.9439 0.6690 C 0 0 0 0 0 0 -4.1300 10.9867 -0.0257 O 0 0 0 0 0 0 -4.2583 8.8655 -1.4386 N 0 0 0 0 0 0 -4.9823 8.0117 -2.2281 C 0 0 0 0 0 0 -5.2471 6.8322 -1.9918 O 0 0 0 0 0 0 -5.2750 8.6356 -3.3737 O 0 0 0 0 0 0 -5.7532 7.8742 -4.4734 C 0 0 0 0 0 0 -4.6137 7.0843 -5.1536 C 0 0 2 0 0 0 -3.5936 7.9646 -5.8702 C 0 0 0 0 0 0 -2.7890 8.9753 -5.3100 C 0 0 0 0 0 0 -1.8916 9.6653 -6.1530 C 0 0 0 0 0 0 -1.8072 9.3460 -7.5286 C 0 0 0 0 0 0 -2.6209 8.3322 -8.0808 C 0 0 0 0 0 0 -3.5111 7.6507 -7.2318 C 0 0 0 0 0 0 -4.4521 6.5758 -7.5124 C 0 0 0 0 0 0 -5.0988 6.2357 -6.3197 C 0 0 0 0 0 0 -6.0591 5.2085 -6.2783 C 0 0 0 0 0 0 -6.3669 4.5304 -7.4782 C 0 0 0 0 0 0 -5.7184 4.8783 -8.6872 C 0 0 0 0 0 0 -4.7506 5.9071 -8.7129 C 0 0 0 0 0 0 1.6469 6.1406 3.3827 H 0 0 0 0 0 0 3.3285 6.6098 3.1548 H 0 0 0 0 0 0 2.0458 7.6105 2.5069 H 0 0 0 0 0 0 2.9119 3.7240 0.7796 H 0 0 0 0 0 0 3.8834 4.3441 2.1104 H 0 0 0 0 0 0 2.2179 3.8483 2.3900 H 0 0 0 0 0 0 3.0911 7.4244 0.0925 H 0 0 0 0 0 0 4.3848 6.4175 0.7084 H 0 0 0 0 0 0 3.3646 5.8333 -0.6030 H 0 0 0 0 0 0 -0.3402 3.9553 -0.1016 H 0 0 0 0 0 0 -2.0325 4.2571 -0.2817 H 0 0 0 0 0 0 -0.3914 2.4514 -2.0914 H 0 0 0 0 0 0 -0.2140 2.3033 -4.5653 H 0 0 0 0 0 0 -0.6534 4.3131 -5.9701 H 0 0 0 0 0 0 -1.2668 6.4661 -4.9040 H 0 0 0 0 0 0 -0.7370 7.7058 -2.3370 H 0 0 0 0 0 0 -2.3896 7.4512 -2.8162 H 0 0 0 0 0 0 -2.0628 8.1049 1.0313 H 0 0 0 0 0 0 -1.6699 9.0084 -0.3967 H 0 0 0 0 0 0 -4.2878 9.8595 -1.6491 H 0 0 0 0 0 0 -6.5377 7.1957 -4.1352 H 0 0 0 0 0 0 -6.2160 8.5503 -5.1920 H 0 0 0 0 0 0 -4.0994 6.4330 -4.4456 H 0 0 0 0 0 0 -2.8536 9.2247 -4.2599 H 0 0 0 0 0 0 -1.2672 10.4442 -5.7389 H 0 0 0 0 0 0 -1.1156 9.8836 -8.1603 H 0 0 0 0 0 0 -2.5607 8.0846 -9.1296 H 0 0 0 0 0 0 -6.5443 4.9431 -5.3496 H 0 0 0 0 0 0 -7.1010 3.7380 -7.4704 H 0 0 0 0 0 0 -5.9623 4.3504 -9.5972 H 0 0 0 0 0 0 -4.2487 6.1738 -9.6307 H 0 0 0 0 0 0 -4.1786 9.8764 1.9082 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 4 50 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 9 10 1 0 0 0 9 51 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 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 22 73 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 37 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 M CHG 1 73 -1 M END > ZINC02540529 > 17_R_8_19_16_18 > 20_S_24_22_19_21 > 29_ANS_28_30_37_64 > -14.4297 > 0.000120467 > 1 > 17_R_8_19_16_18 > 20_S_24_22_19_21 > 29_ANS_28_30_37_64 $$$$ ZINC02540530 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 0.9035 5.5261 -7.4821 C 0 0 0 0 0 0 1.0675 3.9913 -7.4646 C 0 0 0 0 0 0 2.5105 3.6446 -7.8702 C 0 0 0 0 0 0 0.0975 3.3006 -8.4469 C 0 0 0 0 0 0 0.9460 3.4604 -6.1381 O 0 0 0 0 0 0 -0.1746 3.5369 -5.3803 C 0 0 0 0 0 0 -1.2261 4.0699 -5.7291 O 0 0 0 0 0 0 0.1052 2.9150 -4.1761 N 0 0 0 0 0 0 -0.7281 2.7291 -3.0405 C 0 0 0 0 0 0 -2.0947 3.0958 -2.9913 C 0 0 0 0 0 0 -2.8499 2.8669 -1.8248 C 0 0 0 0 0 0 -2.2542 2.2715 -0.6966 C 0 0 0 0 0 0 -0.8846 1.9062 -0.7354 C 0 0 0 0 0 0 -0.1358 2.1317 -1.9075 C 0 0 0 0 0 0 -0.2234 1.2525 0.4785 C 0 0 0 0 0 0 -1.0189 1.4734 1.6967 N 0 0 0 0 0 0 -2.4052 1.0074 1.5127 C 0 0 2 0 0 0 -2.3820 0.0377 1.0159 H 0 0 0 0 0 0 -3.0766 2.0256 0.5683 C 0 0 0 0 0 0 -3.2041 0.7574 2.8054 C 0 0 0 0 0 0 -4.3498 1.2513 2.8985 O 0 0 0 0 0 0 -0.6249 2.3857 2.6911 C 0 0 0 0 0 0 -1.3386 2.9930 3.4888 O 0 0 0 0 0 0 0.7077 2.5714 2.6531 O 0 0 0 0 0 0 1.3128 3.4658 3.5707 C 0 0 0 0 0 0 2.7536 3.7667 3.1315 C 0 0 2 0 0 0 3.7079 2.5839 3.2661 C 0 0 0 0 0 0 3.6036 1.3237 2.6474 C 0 0 0 0 0 0 4.6024 0.3608 2.9098 C 0 0 0 0 0 0 5.6834 0.6626 3.7714 C 0 0 0 0 0 0 5.7800 1.9317 4.3836 C 0 0 0 0 0 0 4.7783 2.8821 4.1174 C 0 0 0 0 0 0 4.6161 4.2472 4.5974 C 0 0 0 0 0 0 3.4485 4.7750 4.0358 C 0 0 0 0 0 0 3.0344 6.0900 4.3180 C 0 0 0 0 0 0 3.8259 6.8690 5.1904 C 0 0 0 0 0 0 5.0059 6.3351 5.7608 C 0 0 0 0 0 0 5.4118 5.0145 5.4666 C 0 0 0 0 0 0 1.5738 6.0043 -6.7673 H 0 0 0 0 0 0 1.1250 5.9351 -8.4680 H 0 0 0 0 0 0 -0.1127 5.8325 -7.2330 H 0 0 0 0 0 0 2.6786 2.5671 -7.8537 H 0 0 0 0 0 0 2.7387 3.9980 -8.8762 H 0 0 0 0 0 0 3.2329 4.0978 -7.1902 H 0 0 0 0 0 0 -0.9441 3.5368 -8.2282 H 0 0 0 0 0 0 0.2852 3.6158 -9.4734 H 0 0 0 0 0 0 0.2018 2.2159 -8.4094 H 0 0 0 0 0 0 1.0449 2.5624 -4.1132 H 0 0 0 0 0 0 -2.5936 3.5501 -3.8324 H 0 0 0 0 0 0 -3.8923 3.1485 -1.7949 H 0 0 0 0 0 0 0.9036 1.8413 -1.9269 H 0 0 0 0 0 0 -0.1610 0.1784 0.3015 H 0 0 0 0 0 0 0.8082 1.5957 0.5396 H 0 0 0 0 0 0 -3.2223 2.9742 1.0872 H 0 0 0 0 0 0 -4.0702 1.6685 0.2949 H 0 0 0 0 0 0 0.7443 4.3967 3.5961 H 0 0 0 0 0 0 1.2907 3.0424 4.5757 H 0 0 0 0 0 0 2.7722 4.1355 2.1057 H 0 0 0 0 0 0 2.7730 1.0913 1.9968 H 0 0 0 0 0 0 4.5337 -0.6159 2.4531 H 0 0 0 0 0 0 6.4374 -0.0857 3.9660 H 0 0 0 0 0 0 6.6008 2.1664 5.0442 H 0 0 0 0 0 0 2.1311 6.4927 3.8825 H 0 0 0 0 0 0 3.5249 7.8796 5.4256 H 0 0 0 0 0 0 5.6000 6.9414 6.4285 H 0 0 0 0 0 0 6.3101 4.6011 5.8997 H 0 0 0 0 0 0 -2.6681 -0.0003 3.6447 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 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 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 67 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 34 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC02540530 > 17_R_16_20_19_18 > 26_ANS_25_27_34_58 > 3.73915 > 7.96767e-05 > 1 > 17_R_16_20_19_18 > 26_ANS_25_27_34_58 $$$$ ZINC02541729 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 -4.5766 7.5324 1.7918 C 0 0 0 0 0 0 -4.3360 8.9517 2.3580 C 0 0 1 0 0 0 -4.2776 9.6176 1.4972 H 0 0 0 0 0 0 -5.5582 9.3712 3.1915 C 0 0 0 0 0 0 -5.7363 8.7849 4.2804 O 0 0 0 0 0 0 -3.0830 9.1135 3.1503 N 0 0 0 0 0 0 -2.4148 7.9173 3.6919 C 0 0 0 0 0 0 -1.5892 7.2578 2.6850 N 0 0 0 0 0 0 -0.6767 6.2681 2.9702 C 0 0 0 0 0 0 -0.3965 5.8103 4.0765 O 0 0 0 0 0 0 -0.1252 5.8743 1.8236 O 0 0 0 0 0 0 0.8394 4.8362 1.8463 C 0 0 0 0 0 0 1.3283 4.5344 0.4215 C 0 0 2 0 0 0 0.2685 3.8982 -0.4725 C 0 0 0 0 0 0 -0.9751 4.4417 -0.8469 C 0 0 0 0 0 0 -1.8165 3.6798 -1.6865 C 0 0 0 0 0 0 -1.4117 2.4032 -2.1428 C 0 0 0 0 0 0 -0.1586 1.8710 -1.7667 C 0 0 0 0 0 0 0.6706 2.6373 -0.9284 C 0 0 0 0 0 0 1.9944 2.3563 -0.3912 C 0 0 0 0 0 0 2.3931 3.4469 0.3892 C 0 0 0 0 0 0 3.6443 3.4629 1.0331 C 0 0 0 0 0 0 4.4920 2.3441 0.8781 C 0 0 0 0 0 0 4.0880 1.2391 0.0916 C 0 0 0 0 0 0 2.8308 1.2376 -0.5525 C 0 0 0 0 0 0 -2.6562 10.3787 3.5953 C 0 0 0 0 0 0 -1.7303 10.6048 4.3806 O 0 0 0 0 0 0 -3.3580 11.3601 3.0124 O 0 0 0 0 0 0 -3.3321 12.6642 3.5576 C 0 0 0 0 0 0 -4.5967 13.4459 3.1639 C 0 0 2 0 0 0 -4.6807 13.7597 1.6741 C 0 0 0 0 0 0 -4.8217 12.8388 0.6211 C 0 0 0 0 0 0 -4.8816 13.3320 -0.7004 C 0 0 0 0 0 0 -4.8115 14.7231 -0.9518 C 0 0 0 0 0 0 -4.6947 15.6404 0.1167 C 0 0 0 0 0 0 -4.6374 15.1365 1.4287 C 0 0 0 0 0 0 -4.5661 15.8249 2.7097 C 0 0 0 0 0 0 -4.5662 14.8623 3.7254 C 0 0 0 0 0 0 -4.5328 15.2352 5.0816 C 0 0 0 0 0 0 -4.4905 16.6108 5.3982 C 0 0 0 0 0 0 -4.4845 17.5850 4.3714 C 0 0 0 0 0 0 -4.5248 17.1973 3.0135 C 0 0 0 0 0 0 -4.7166 6.7928 2.5801 H 0 0 0 0 0 0 -5.4907 7.5241 1.1974 H 0 0 0 0 0 0 -3.7679 7.2089 1.1404 H 0 0 0 0 0 0 -3.1582 7.2235 4.0853 H 0 0 0 0 0 0 -1.7914 8.1577 4.5557 H 0 0 0 0 0 0 -1.7066 7.5054 1.7172 H 0 0 0 0 0 0 0.4151 3.9386 2.2992 H 0 0 0 0 0 0 1.6789 5.1491 2.4684 H 0 0 0 0 0 0 1.7174 5.4348 -0.0545 H 0 0 0 0 0 0 -1.2857 5.4155 -0.4963 H 0 0 0 0 0 0 -2.7786 4.0759 -1.9785 H 0 0 0 0 0 0 -2.0674 1.8315 -2.7829 H 0 0 0 0 0 0 0.1554 0.8980 -2.1135 H 0 0 0 0 0 0 3.9494 4.3079 1.6334 H 0 0 0 0 0 0 5.4563 2.3319 1.3653 H 0 0 0 0 0 0 4.7459 0.3895 -0.0176 H 0 0 0 0 0 0 2.5176 0.3982 -1.1550 H 0 0 0 0 0 0 -3.2806 12.6054 4.6460 H 0 0 0 0 0 0 -2.4352 13.1824 3.2177 H 0 0 0 0 0 0 -5.4999 12.9242 3.4867 H 0 0 0 0 0 0 -4.8998 11.7803 0.8312 H 0 0 0 0 0 0 -4.9926 12.6370 -1.5195 H 0 0 0 0 0 0 -4.8644 15.0858 -1.9672 H 0 0 0 0 0 0 -4.6629 16.7034 -0.0666 H 0 0 0 0 0 0 -4.5407 14.4844 5.8591 H 0 0 0 0 0 0 -4.4649 16.9190 6.4331 H 0 0 0 0 0 0 -4.4548 18.6335 4.6279 H 0 0 0 0 0 0 -4.5303 17.9348 2.2253 H 0 0 0 0 0 0 -6.2670 10.2923 2.7328 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 71 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 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 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 21 1 0 0 0 13 14 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 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 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M CHG 1 71 -1 M END > ZINC02541729 > 2_S_6_4_1_3 > 13_ANS_12_14_21_51 > 30_ANS_29_31_38_62 > 6.51891 > 7.37407e-05 > 1 > 2_S_6_4_1_3 > 13_ANS_12_14_21_51 > 30_ANS_29_31_38_62 $$$$ ZINC02542447 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.1743 -12.4098 -3.8328 C 0 0 0 0 0 0 -3.2926 -12.1281 -2.7560 O 0 0 0 0 0 0 -3.2888 -10.8528 -2.2354 C 0 0 0 0 0 0 -2.4088 -10.6035 -1.1651 C 0 0 0 0 0 0 -2.3370 -9.3290 -0.5702 C 0 0 0 0 0 0 -3.1485 -8.2705 -1.0358 C 0 0 0 0 0 0 -4.0342 -8.5187 -2.1118 C 0 0 0 0 0 0 -4.1045 -9.7949 -2.7058 C 0 0 0 0 0 0 -3.0472 -6.9312 -0.3839 C 0 0 0 0 0 0 -2.2763 -6.6921 0.5485 O 0 0 0 0 0 0 -3.8890 -6.0168 -0.9308 O 0 0 0 0 0 0 -3.9291 -4.7210 -0.4728 C 0 0 0 0 0 0 -5.1579 -4.2022 -0.0174 C 0 0 0 0 0 0 -5.2437 -2.8714 0.4327 C 0 0 0 0 0 0 -4.1010 -2.0486 0.4232 C 0 0 0 0 0 0 -2.8631 -2.5503 -0.0410 C 0 0 0 0 0 0 -2.7884 -3.8849 -0.4945 C 0 0 0 0 0 0 -1.6512 -1.7171 -0.0637 C 0 0 0 0 0 0 -1.6617 -0.4845 0.2996 N 0 0 0 0 0 0 -0.4857 0.1839 0.2411 N 0 0 0 0 0 0 -0.3379 1.4968 0.4762 C 0 0 0 0 0 0 -1.2573 2.2475 0.8033 O 0 0 0 0 0 0 1.1107 2.0440 0.3293 C 0 0 0 0 0 0 1.9899 1.0302 -0.1165 O 0 0 0 0 0 0 2.0376 0.6506 -1.4478 C 0 0 0 0 0 0 1.1451 1.0826 -2.4627 C 0 0 0 0 0 0 1.2772 0.6083 -3.7821 C 0 0 0 0 0 0 2.2980 -0.3032 -4.1079 C 0 0 0 0 0 0 3.1873 -0.7403 -3.1096 C 0 0 0 0 0 0 3.0531 -0.2653 -1.7910 C 0 0 0 0 0 0 1.0796 3.1882 -0.4753 O 0 0 0 0 0 0 2.1830 4.0153 -0.5009 C 0 0 0 0 0 0 3.4372 3.7097 0.0867 C 0 0 0 0 0 0 4.5067 4.6227 0.0012 C 0 0 0 0 0 0 4.3396 5.8478 -0.6709 C 0 0 0 0 0 0 3.1003 6.1576 -1.2608 C 0 0 0 0 0 0 2.0325 5.2436 -1.1754 C 0 0 0 0 0 0 -4.0605 -13.4530 -4.1271 H 0 0 0 0 0 0 -5.2157 -12.2605 -3.5447 H 0 0 0 0 0 0 -3.9476 -11.7949 -4.7048 H 0 0 0 0 0 0 -1.7815 -11.4021 -0.7966 H 0 0 0 0 0 0 -1.6518 -9.1688 0.2507 H 0 0 0 0 0 0 -4.6716 -7.7363 -2.4975 H 0 0 0 0 0 0 -4.7947 -9.9361 -3.5232 H 0 0 0 0 0 0 -6.0386 -4.8281 -0.0106 H 0 0 0 0 0 0 -6.1863 -2.4789 0.7859 H 0 0 0 0 0 0 -4.1813 -1.0283 0.7737 H 0 0 0 0 0 0 -1.8492 -4.2786 -0.8557 H 0 0 0 0 0 0 -0.7236 -2.1797 -0.4061 H 0 0 0 0 0 0 0.3294 -0.3351 -0.0551 H 0 0 0 0 0 0 1.4428 2.3435 1.3242 H 0 0 0 0 0 0 0.3437 1.7771 -2.2603 H 0 0 0 0 0 0 0.5925 0.9483 -4.5456 H 0 0 0 0 0 0 2.3999 -0.6635 -5.1217 H 0 0 0 0 0 0 3.9751 -1.4378 -3.3550 H 0 0 0 0 0 0 3.7427 -0.6053 -1.0320 H 0 0 0 0 0 0 3.6106 2.7769 0.6003 H 0 0 0 0 0 0 5.4589 4.3801 0.4498 H 0 0 0 0 0 0 5.1607 6.5472 -0.7363 H 0 0 0 0 0 0 2.9665 7.0955 -1.7797 H 0 0 0 0 0 0 1.0829 5.4862 -1.6299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 18 1 0 0 0 17 48 1 0 0 0 18 19 2 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 51 1 0 0 0 24 25 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 29 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02542447 > 51.8338 > 7.87215e-05 > 1 $$$$ ZINC02542972 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.1288 15.1612 2.1432 C 0 0 0 0 0 0 -0.5061 13.9088 1.5248 C 0 0 0 0 0 0 -0.0779 13.0540 2.5749 O 0 0 0 0 0 0 0.4428 11.8222 2.2447 C 0 0 0 0 0 0 0.9065 11.0202 3.3052 C 0 0 0 0 0 0 1.4157 9.7287 3.0664 C 0 0 0 0 0 0 1.4606 9.2060 1.7550 C 0 0 0 0 0 0 1.0205 10.0204 0.6854 C 0 0 0 0 0 0 0.5212 11.3153 0.9251 C 0 0 0 0 0 0 1.9060 7.7980 1.5410 C 0 0 0 0 0 0 2.3638 7.0865 2.4383 O 0 0 0 0 0 0 1.6421 7.3528 0.2877 O 0 0 0 0 0 0 1.5403 6.0007 0.0447 C 0 0 0 0 0 0 2.6262 5.3786 -0.6003 C 0 0 0 0 0 0 2.5957 4.0050 -0.8828 C 0 0 0 0 0 0 1.4686 3.2379 -0.5369 C 0 0 0 0 0 0 1.4699 1.8585 -0.8312 C 0 0 0 0 0 0 0.3566 1.0629 -0.5105 C 0 0 0 0 0 0 -0.7644 1.6475 0.1023 C 0 0 0 0 0 0 -0.7710 3.0238 0.3989 C 0 0 0 0 0 0 0.3469 3.8457 0.0920 C 0 0 0 0 0 0 0.3733 5.2442 0.3787 C 0 0 0 0 0 0 -0.7736 5.9017 1.0511 C 0 0 0 0 0 0 -1.2033 7.0556 0.6823 N 0 0 0 0 0 0 -2.0769 7.6969 1.4928 N 0 0 0 0 0 0 -2.4290 8.9783 1.3107 C 0 0 0 0 0 0 -2.2478 9.5899 0.2541 O 0 0 0 0 0 0 -3.0430 9.6937 2.5147 C 0 0 0 0 0 0 -3.2735 11.0906 2.1803 N 0 0 0 0 0 0 -4.4222 11.7451 2.3457 C 0 0 0 0 0 0 -5.3485 11.3213 3.0329 O 0 0 0 0 0 0 -4.4917 13.0849 1.6753 C 0 0 0 0 0 0 -3.9697 13.2699 0.3736 C 0 0 0 0 0 0 -4.0444 14.5324 -0.2485 C 0 0 0 0 0 0 -4.6498 15.6132 0.4195 C 0 0 0 0 0 0 -5.1903 15.4305 1.7059 C 0 0 0 0 0 0 -5.1181 14.1682 2.3291 C 0 0 0 0 0 0 -4.7147 16.8262 -0.1769 F 0 0 0 0 0 0 -1.9859 14.9027 2.7655 H 0 0 0 0 0 0 -0.4077 15.6898 2.7667 H 0 0 0 0 0 0 -1.4739 15.8482 1.3705 H 0 0 0 0 0 0 0.3402 14.1833 0.8932 H 0 0 0 0 0 0 -1.2477 13.4108 0.9011 H 0 0 0 0 0 0 0.8597 11.3992 4.3158 H 0 0 0 0 0 0 1.7486 9.1287 3.9019 H 0 0 0 0 0 0 1.0255 9.6525 -0.3307 H 0 0 0 0 0 0 0.1794 11.8853 0.0749 H 0 0 0 0 0 0 3.4967 5.9597 -0.8680 H 0 0 0 0 0 0 3.4445 3.5440 -1.3673 H 0 0 0 0 0 0 2.3257 1.4023 -1.3079 H 0 0 0 0 0 0 0.3611 0.0067 -0.7393 H 0 0 0 0 0 0 -1.6245 1.0390 0.3430 H 0 0 0 0 0 0 -1.6613 3.4236 0.8592 H 0 0 0 0 0 0 -1.2320 5.3883 1.8973 H 0 0 0 0 0 0 -2.2889 7.2408 2.3668 H 0 0 0 0 0 0 -3.9659 9.1865 2.8015 H 0 0 0 0 0 0 -2.3563 9.6427 3.3600 H 0 0 0 0 0 0 -2.5784 11.5046 1.5768 H 0 0 0 0 0 0 -3.5162 12.4438 -0.1573 H 0 0 0 0 0 0 -3.6430 14.6751 -1.2409 H 0 0 0 0 0 0 -5.6626 16.2600 2.2110 H 0 0 0 0 0 0 -5.5397 14.0290 3.3149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 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 13 22 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02542972 > 8.47573 > 8.36888e-05 > 1 $$$$ ZINC02543303 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.8571 13.9622 1.7245 C 0 0 0 0 0 0 -0.8912 13.3916 2.5950 O 0 0 0 0 0 0 -0.4338 12.1230 2.3150 C 0 0 0 0 0 0 0.3847 11.5123 3.2843 C 0 0 0 0 0 0 0.8844 10.2093 3.0926 C 0 0 0 0 0 0 0.5824 9.4893 1.9157 C 0 0 0 0 0 0 -0.2248 10.1086 0.9321 C 0 0 0 0 0 0 -0.7323 11.4086 1.1292 C 0 0 0 0 0 0 1.0859 8.0924 1.7621 C 0 0 0 0 0 0 1.6490 7.4743 2.6689 O 0 0 0 0 0 0 0.8136 7.5606 0.5464 O 0 0 0 0 0 0 0.9182 6.2006 0.3591 C 0 0 0 0 0 0 2.1350 5.7004 -0.1440 C 0 0 0 0 0 0 2.3082 4.3236 -0.3490 C 0 0 0 0 0 0 1.2583 3.4306 -0.0679 C 0 0 0 0 0 0 1.4648 2.0516 -0.2803 C 0 0 0 0 0 0 0.4342 1.1312 -0.0228 C 0 0 0 0 0 0 -0.8091 1.5898 0.4441 C 0 0 0 0 0 0 -1.0206 2.9651 0.6584 C 0 0 0 0 0 0 0.0098 3.9126 0.4140 C 0 0 0 0 0 0 -0.1706 5.3139 0.6202 C 0 0 0 0 0 0 -1.4578 5.8492 1.1244 C 0 0 0 0 0 0 -1.9731 6.9220 0.6401 N 0 0 0 0 0 0 -3.0597 7.4509 1.2479 N 0 0 0 0 0 0 -3.5544 8.6525 0.9166 C 0 0 0 0 0 0 -3.2029 9.2725 -0.0911 O 0 0 0 0 0 0 -4.5622 9.2781 1.8817 C 0 0 0 0 0 0 -4.6060 10.7097 1.6280 N 0 0 0 0 0 0 -5.7067 11.4212 1.3883 C 0 0 0 0 0 0 -6.8398 11.0192 1.6438 O 0 0 0 0 0 0 -5.4418 12.7626 0.7642 C 0 0 0 0 0 0 -4.6472 12.7992 -0.4062 C 0 0 0 0 0 0 -4.3491 14.0172 -1.0410 C 0 0 0 0 0 0 -4.8458 15.2194 -0.5119 C 0 0 0 0 0 0 -5.6448 15.2071 0.6485 C 0 0 0 0 0 0 -5.9568 13.9803 1.2984 C 0 0 0 0 0 0 -6.7569 14.0260 2.4691 C 0 0 0 0 0 0 -7.2360 15.2505 2.9719 C 0 0 0 0 0 0 -6.9227 16.4539 2.3167 C 0 0 0 0 0 0 -6.1279 16.4308 1.1571 C 0 0 0 0 0 0 -1.4571 14.1134 0.7213 H 0 0 0 0 0 0 -2.7492 13.3392 1.6693 H 0 0 0 0 0 0 -2.1619 14.9359 2.1078 H 0 0 0 0 0 0 0.6230 12.0488 4.1912 H 0 0 0 0 0 0 1.4984 9.7611 3.8614 H 0 0 0 0 0 0 -0.4908 9.5856 0.0233 H 0 0 0 0 0 0 -1.3514 11.8313 0.3524 H 0 0 0 0 0 0 2.9479 6.3790 -0.3579 H 0 0 0 0 0 0 3.2538 3.9577 -0.7224 H 0 0 0 0 0 0 2.4160 1.6914 -0.6453 H 0 0 0 0 0 0 0.5963 0.0757 -0.1885 H 0 0 0 0 0 0 -1.6051 0.8844 0.6356 H 0 0 0 0 0 0 -1.9969 3.2641 1.0072 H 0 0 0 0 0 0 -1.9561 5.3145 1.9339 H 0 0 0 0 0 0 -3.3900 6.9749 2.0734 H 0 0 0 0 0 0 -5.5361 8.8075 1.7350 H 0 0 0 0 0 0 -4.2578 9.1078 2.9143 H 0 0 0 0 0 0 -3.7354 11.1136 1.3156 H 0 0 0 0 0 0 -4.2669 11.8792 -0.8312 H 0 0 0 0 0 0 -3.7443 14.0277 -1.9364 H 0 0 0 0 0 0 -4.6144 16.1523 -1.0052 H 0 0 0 0 0 0 -7.0237 13.1267 3.0038 H 0 0 0 0 0 0 -7.8475 15.2633 3.8624 H 0 0 0 0 0 0 -7.2919 17.3930 2.7024 H 0 0 0 0 0 0 -5.8910 17.3597 0.6594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 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 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC02543303 > 21.3023 > 6.20803e-05 > 1 $$$$ ZINC02553766 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.2552 4.3048 0.9254 C 0 0 0 0 0 0 -7.0207 4.2911 -0.0013 C 0 0 1 0 0 0 -6.9071 5.2539 -0.4991 H 0 0 0 0 0 0 -5.7207 4.0607 0.7855 C 0 0 0 0 0 0 -5.7086 4.1085 2.0166 O 0 0 0 0 0 0 -4.6279 3.8046 0.0506 N 0 0 0 0 0 0 -3.4647 3.3506 0.5733 N 0 0 0 0 0 0 -2.4735 3.1664 -0.2230 C 0 0 0 0 0 0 -1.2526 2.4681 0.2349 C 0 0 0 0 0 0 0.0403 3.0431 0.0604 C 0 0 0 0 0 0 0.2332 4.3094 -0.5525 C 0 0 0 0 0 0 1.5241 4.8493 -0.7080 C 0 0 0 0 0 0 2.6466 4.1374 -0.2514 C 0 0 0 0 0 0 2.4763 2.8854 0.3653 C 0 0 0 0 0 0 1.1857 2.3393 0.5240 C 0 0 0 0 0 0 1.0478 1.0888 1.1553 C 0 0 0 0 0 0 -0.2240 0.5178 1.3195 C 0 0 0 0 0 0 -1.3699 1.1839 0.8429 C 0 0 0 0 0 0 -2.5962 0.5805 1.0063 O 0 0 0 0 0 0 -3.0937 -0.1826 0.0057 C 0 0 0 0 0 0 -2.3991 -0.6865 -0.8801 O 0 0 0 0 0 0 -4.5823 -0.2714 0.0241 C 0 0 0 0 0 0 -5.3621 0.4209 0.9778 C 0 0 0 0 0 0 -6.7667 0.3798 0.9155 C 0 0 0 0 0 0 -7.4222 -0.3575 -0.1002 C 0 0 0 0 0 0 -6.6525 -1.0710 -1.0463 C 0 0 0 0 0 0 -5.2383 -1.0223 -0.9757 C 0 0 0 0 0 0 -7.3443 -1.7644 -2.0182 O 0 0 0 0 0 0 -6.6080 -2.5360 -2.9546 C 0 0 0 0 0 0 -8.7934 -0.4204 -0.2340 O 0 0 0 0 0 0 -9.5848 0.4685 0.5381 C 0 0 0 0 0 0 -7.1241 3.2330 -0.9562 O 0 0 0 0 0 0 -8.0349 3.3097 -1.9865 C 0 0 0 0 0 0 -8.2622 2.1263 -2.7151 C 0 0 0 0 0 0 -9.1749 2.1002 -3.7867 C 0 0 0 0 0 0 -9.8788 3.2671 -4.1595 C 0 0 0 0 0 0 -9.6460 4.4578 -3.4334 C 0 0 0 0 0 0 -8.7339 4.4833 -2.3592 C 0 0 0 0 0 0 -10.8366 3.2442 -5.2847 N 0 3 0 0 0 0 -11.4324 4.2817 -5.5575 O 0 0 0 0 0 0 -10.9889 2.1913 -5.8957 O 0 5 0 0 0 0 -8.1929 5.1235 1.6431 H 0 0 0 0 0 0 -9.1857 4.4253 0.3734 H 0 0 0 0 0 0 -8.3257 3.3782 1.4953 H 0 0 0 0 0 0 -4.7190 3.7769 -0.9540 H 0 0 0 0 0 0 -2.5150 3.5094 -1.2578 H 0 0 0 0 0 0 -0.5989 4.8965 -0.9105 H 0 0 0 0 0 0 1.6529 5.8147 -1.1762 H 0 0 0 0 0 0 3.6372 4.5527 -0.3694 H 0 0 0 0 0 0 3.3443 2.3473 0.7184 H 0 0 0 0 0 0 1.9177 0.5579 1.5142 H 0 0 0 0 0 0 -0.3211 -0.4465 1.7967 H 0 0 0 0 0 0 -4.8989 1.0190 1.7511 H 0 0 0 0 0 0 -7.3186 0.9380 1.6557 H 0 0 0 0 0 0 -4.6322 -1.5432 -1.7013 H 0 0 0 0 0 0 -7.3017 -3.0463 -3.6226 H 0 0 0 0 0 0 -5.9624 -1.9071 -3.5689 H 0 0 0 0 0 0 -6.0068 -3.2994 -2.4587 H 0 0 0 0 0 0 -9.3081 1.5065 0.3523 H 0 0 0 0 0 0 -10.6313 0.3524 0.2571 H 0 0 0 0 0 0 -9.5046 0.2541 1.6043 H 0 0 0 0 0 0 -7.7387 1.2208 -2.4427 H 0 0 0 0 0 0 -9.3348 1.1743 -4.3207 H 0 0 0 0 0 0 -10.1727 5.3625 -3.7013 H 0 0 0 0 0 0 -8.5948 5.4174 -1.8379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 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 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC02553766 > 2_S_32_4_1_3 > 51.6641 > 9.61165e-05 > 1 > 2_S_32_4_1_3 $$$$ ZINC02564733 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -4.5285 -1.8170 3.4500 C 0 0 0 0 0 0 -4.8473 -2.0665 2.1011 C 0 0 0 0 0 0 -3.9181 -1.7572 1.0881 C 0 0 0 0 0 0 -2.6653 -1.1901 1.4171 C 0 0 0 0 0 0 -2.3484 -0.9531 2.7744 C 0 0 0 0 0 0 -3.2785 -1.2625 3.7866 C 0 0 0 0 0 0 -1.6786 -0.8662 0.3493 C 0 0 0 0 0 0 -1.6047 -1.6671 -0.6406 N 0 0 0 0 0 0 -0.5940 -1.5588 -1.6805 C 0 0 2 0 0 0 -0.7160 -2.4238 -2.3357 H 0 0 0 0 0 0 0.8204 -1.6880 -1.0798 C 0 0 0 0 0 0 1.4060 -2.7605 -1.2501 O 0 0 0 0 0 0 1.3342 -0.6521 -0.3633 N 0 0 0 0 0 0 0.5457 0.4665 0.1232 C 0 0 0 0 0 0 -0.8472 0.3745 0.4545 C 0 0 0 0 0 0 -1.5293 1.5382 0.8914 C 0 0 0 0 0 0 -0.8737 2.7702 1.0383 C 0 0 0 0 0 0 0.4908 2.8607 0.7392 C 0 0 0 0 0 0 1.1837 1.7254 0.2895 C 0 0 0 0 0 0 2.7728 -0.7252 -0.0240 C 0 0 0 0 0 0 3.6568 0.0236 -1.0245 C 0 0 0 0 0 0 3.1389 0.3975 -2.1006 O 0 0 0 0 0 0 -0.7426 -0.3560 -2.5007 N 0 0 0 0 0 0 -1.1324 -0.3207 -3.8180 C 0 0 0 0 0 0 -1.6064 -1.2440 -4.4798 O 0 0 0 0 0 0 -0.9080 0.9096 -4.2822 O 0 0 0 0 0 0 -1.1416 1.2018 -5.6523 C 0 0 0 0 0 0 -0.0348 0.6602 -6.5809 C 0 0 2 0 0 0 1.3295 1.2950 -6.3427 C 0 0 0 0 0 0 2.1129 1.2212 -5.1760 C 0 0 0 0 0 0 3.3606 1.8777 -5.1598 C 0 0 0 0 0 0 3.8137 2.5896 -6.2953 C 0 0 0 0 0 0 3.0256 2.6473 -7.4668 C 0 0 0 0 0 0 1.7832 1.9868 -7.4718 C 0 0 0 0 0 0 0.7861 1.8459 -8.5236 C 0 0 0 0 0 0 -0.2666 1.0677 -8.0298 C 0 0 0 0 0 0 -1.3728 0.7422 -8.8364 C 0 0 0 0 0 0 -1.4017 1.2288 -10.1620 C 0 0 0 0 0 0 -0.3400 2.0210 -10.6605 C 0 0 0 0 0 0 0.7676 2.3350 -9.8417 C 0 0 0 0 0 0 -5.2397 -2.0579 4.2267 H 0 0 0 0 0 0 -5.8017 -2.4999 1.8403 H 0 0 0 0 0 0 -4.1646 -1.9564 0.0542 H 0 0 0 0 0 0 -1.3872 -0.5371 3.0431 H 0 0 0 0 0 0 -3.0281 -1.0788 4.8213 H 0 0 0 0 0 0 -2.5849 1.4930 1.1184 H 0 0 0 0 0 0 -1.4157 3.6423 1.3730 H 0 0 0 0 0 0 1.0139 3.8008 0.8378 H 0 0 0 0 0 0 2.2265 1.8635 0.0488 H 0 0 0 0 0 0 2.9342 -0.2897 0.9611 H 0 0 0 0 0 0 3.1503 -1.7445 0.0574 H 0 0 0 0 0 0 -0.2510 0.4711 -2.1901 H 0 0 0 0 0 0 -2.1134 0.8065 -5.9514 H 0 0 0 0 0 0 -1.2035 2.2849 -5.7572 H 0 0 0 0 0 0 0.0505 -0.4252 -6.5181 H 0 0 0 0 0 0 1.7896 0.6738 -4.3006 H 0 0 0 0 0 0 3.9654 1.8182 -4.2627 H 0 0 0 0 0 0 4.7744 3.0812 -6.2620 H 0 0 0 0 0 0 3.3737 3.1776 -8.3396 H 0 0 0 0 0 0 -2.1778 0.1333 -8.4509 H 0 0 0 0 0 0 -2.2400 0.9915 -10.8005 H 0 0 0 0 0 0 -0.3730 2.3847 -11.6768 H 0 0 0 0 0 0 1.5851 2.9320 -10.2170 H 0 0 0 0 0 0 4.8211 0.2812 -0.6551 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 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 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 64 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 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC02564733 > 9_R_8_23_11_10 > 28_ANS_27_29_36_55 > 26.2338 > 0.000128995 > 1 > 9_R_8_23_11_10 > 28_ANS_27_29_36_55 $$$$ ZINC02569869 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -0.3002 6.6782 1.5113 C 0 0 0 0 0 0 -0.8994 5.2652 1.5243 C 0 0 0 0 0 0 -1.4972 4.9313 0.2295 N 0 0 0 0 0 0 -2.6935 5.4740 -0.1167 C 0 0 0 0 0 0 -3.5467 6.2690 0.6828 C 0 0 0 0 0 0 -4.7611 6.7513 0.1401 C 0 0 0 0 0 0 -5.1184 6.4428 -1.1941 C 0 0 0 0 0 0 -4.2682 5.6490 -1.9915 C 0 0 0 0 0 0 -3.0706 5.1840 -1.4244 C 0 0 0 0 0 0 -1.9012 4.1996 -2.2327 S 0 0 0 0 0 0 -0.9057 4.1249 -0.7658 C 0 0 0 0 0 0 0.1819 3.3234 -0.7634 C 0 0 0 0 0 0 1.1304 3.0525 0.3012 C 0 0 0 0 0 0 2.0872 3.9655 0.5807 C 0 0 0 0 0 0 3.1714 3.8767 1.5820 C 0 0 0 0 0 0 4.2242 4.7563 1.6399 N 0 3 0 0 0 0 5.0003 4.2819 2.6014 C 0 0 0 0 0 0 6.2345 4.7242 3.1446 C 0 0 0 0 0 0 6.8462 4.0427 4.2238 C 0 0 0 0 0 0 6.2472 2.8722 4.7467 C 0 0 0 0 0 0 5.0392 2.3833 4.2107 C 0 0 0 0 0 0 4.4432 3.1033 3.1650 C 0 0 0 0 0 0 3.2785 2.8298 2.4652 O 0 0 0 0 0 0 8.0824 4.5729 4.8148 C 0 0 0 0 0 0 8.1224 5.8966 5.3036 C 0 0 0 0 0 0 9.3011 6.4183 5.8709 C 0 0 0 0 0 0 10.4556 5.6176 5.9542 C 0 0 0 0 0 0 10.4266 4.2951 5.4730 C 0 0 0 0 0 0 9.2446 3.7765 4.9083 C 0 0 0 0 0 0 4.5423 5.9886 0.8964 C 0 0 0 0 0 0 3.7533 7.2172 1.3955 C 0 0 0 0 0 0 4.1586 7.7455 2.7898 C 0 0 0 0 0 0 3.0190 7.8198 3.8237 C 0 0 0 0 0 0 2.5836 6.2238 4.5627 S 0 0 0 0 0 0 1.9755 5.4949 3.4431 O 0 0 0 0 0 0 3.8850 5.6784 4.9653 O 0 0 0 0 0 0 1.0034 1.7309 1.0382 C 0 0 0 0 0 0 -5.6777 7.6070 0.9906 C 0 0 0 0 0 0 0.4906 6.7569 0.7680 H 0 0 0 0 0 0 -1.0463 7.4376 1.2818 H 0 0 0 0 0 0 0.1223 6.9263 2.4844 H 0 0 0 0 0 0 -1.6562 5.1951 2.3056 H 0 0 0 0 0 0 -0.1483 4.5447 1.8307 H 0 0 0 0 0 0 -3.2852 6.5152 1.7005 H 0 0 0 0 0 0 -6.0446 6.8131 -1.6099 H 0 0 0 0 0 0 -4.5268 5.4029 -3.0103 H 0 0 0 0 0 0 0.3690 2.7930 -1.6866 H 0 0 0 0 0 0 2.0692 4.8849 0.0154 H 0 0 0 0 0 0 6.6968 5.6305 2.7903 H 0 0 0 0 0 0 6.7046 2.3747 5.5912 H 0 0 0 0 0 0 4.5524 1.5124 4.6221 H 0 0 0 0 0 0 7.2325 6.5109 5.2599 H 0 0 0 0 0 0 9.3147 7.4307 6.2488 H 0 0 0 0 0 0 11.3598 6.0163 6.3919 H 0 0 0 0 0 0 11.3113 3.6782 5.5387 H 0 0 0 0 0 0 9.2349 2.7615 4.5389 H 0 0 0 0 0 0 5.6153 6.1743 0.9201 H 0 0 0 0 0 0 4.2950 5.8012 -0.1488 H 0 0 0 0 0 0 3.8813 8.0251 0.6737 H 0 0 0 0 0 0 2.6873 6.9947 1.3795 H 0 0 0 0 0 0 4.9813 7.1722 3.2112 H 0 0 0 0 0 0 4.5579 8.7521 2.6651 H 0 0 0 0 0 0 3.3226 8.4198 4.6785 H 0 0 0 0 0 0 2.0987 8.2484 3.4377 H 0 0 0 0 0 0 1.9012 1.1240 0.9208 H 0 0 0 0 0 0 0.8222 1.9005 2.1005 H 0 0 0 0 0 0 0.1601 1.1552 0.6539 H 0 0 0 0 0 0 -5.3885 8.6557 0.9181 H 0 0 0 0 0 0 -6.7147 7.5132 0.6667 H 0 0 0 0 0 0 -5.6261 7.3089 2.0384 H 0 0 0 0 0 0 1.6708 6.5905 5.6456 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 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 19 24 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 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 30 57 1 0 0 0 30 58 1 0 0 0 31 32 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 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 71 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 M CHG 2 16 1 71 -1 M END > ZINC02569869 > -54.7559 > 8.27975e-05 > 1 $$$$ ZINC02570111 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -9.4753 14.0670 -7.3262 C 0 0 0 0 0 0 -10.0804 13.7469 -5.9425 C 0 0 0 0 0 0 -11.6111 13.8728 -6.0317 C 0 0 0 0 0 0 -9.5650 14.7122 -4.8539 C 0 0 0 0 0 0 -9.8711 12.3783 -5.5776 O 0 0 0 0 0 0 -8.6571 11.8045 -5.4034 C 0 0 0 0 0 0 -7.5795 12.3935 -5.4900 O 0 0 0 0 0 0 -8.8632 10.4837 -5.0885 N 0 0 0 0 0 0 -7.9449 9.3450 -5.1297 C 0 0 1 0 0 0 -6.6942 9.4645 -6.0763 C 0 0 0 0 0 0 -5.5321 9.0224 -5.2226 C 0 0 0 0 0 0 -4.1968 8.8590 -5.6275 C 0 0 0 0 0 0 -3.2497 8.4293 -4.6716 C 0 0 0 0 0 0 -3.6412 8.1698 -3.3291 C 0 0 0 0 0 0 -4.9942 8.3378 -2.9506 C 0 0 0 0 0 0 -5.9201 8.7693 -3.9150 C 0 0 0 0 0 0 -7.3929 9.0152 -3.7109 C 0 0 0 0 0 0 -2.7482 7.7149 -2.3237 N 0 0 0 0 0 0 -1.3659 7.6863 -2.3342 C 0 0 0 0 0 0 -0.6000 8.0637 -3.2195 O 0 0 0 0 0 0 -0.9659 7.1785 -1.1675 O 0 0 0 0 0 0 0.4235 7.0355 -0.9201 C 0 0 0 0 0 0 0.6627 6.4510 0.4804 C 0 0 1 0 0 0 0.2196 4.9987 0.6265 C 0 0 0 0 0 0 -1.0785 4.4783 0.4646 C 0 0 0 0 0 0 -1.2742 3.0916 0.6439 C 0 0 0 0 0 0 -0.1888 2.2503 0.9841 C 0 0 0 0 0 0 1.1079 2.7845 1.1515 C 0 0 0 0 0 0 1.2919 4.1665 0.9686 C 0 0 0 0 0 0 2.4904 4.9856 1.0805 C 0 0 0 0 0 0 2.1432 6.3129 0.8065 C 0 0 0 0 0 0 3.1038 7.3406 0.8497 C 0 0 0 0 0 0 4.4358 6.9995 1.1720 C 0 0 0 0 0 0 4.7883 5.6566 1.4457 C 0 0 0 0 0 0 3.8134 4.6353 1.4029 C 0 0 0 0 0 0 -8.8588 8.1855 -5.6178 C 0 0 0 0 0 0 -8.3335 7.1196 -6.0006 O 0 0 0 0 0 0 -9.8235 13.3599 -8.0799 H 0 0 0 0 0 0 -9.7513 15.0681 -7.6567 H 0 0 0 0 0 0 -8.3862 14.0222 -7.3158 H 0 0 0 0 0 0 -12.0827 13.6324 -5.0781 H 0 0 0 0 0 0 -11.9160 14.8820 -6.3083 H 0 0 0 0 0 0 -12.0191 13.1870 -6.7755 H 0 0 0 0 0 0 -8.4787 14.6866 -4.7672 H 0 0 0 0 0 0 -9.8438 15.7422 -5.0756 H 0 0 0 0 0 0 -9.9769 14.4586 -3.8767 H 0 0 0 0 0 0 -9.8133 10.1217 -5.1833 H 0 0 0 0 0 0 -6.4943 10.4635 -6.4498 H 0 0 0 0 0 0 -6.7634 8.8186 -6.9529 H 0 0 0 0 0 0 -3.9066 9.0502 -6.6493 H 0 0 0 0 0 0 -2.2308 8.2936 -4.9979 H 0 0 0 0 0 0 -5.3276 8.1416 -1.9432 H 0 0 0 0 0 0 -7.5287 9.8473 -3.0211 H 0 0 0 0 0 0 -7.8637 8.1330 -3.2736 H 0 0 0 0 0 0 -3.1616 7.3907 -1.4663 H 0 0 0 0 0 0 0.8972 8.0152 -0.9966 H 0 0 0 0 0 0 0.8760 6.3959 -1.6796 H 0 0 0 0 0 0 0.1806 7.0610 1.2447 H 0 0 0 0 0 0 -1.9073 5.1201 0.2031 H 0 0 0 0 0 0 -2.2615 2.6707 0.5171 H 0 0 0 0 0 0 -0.3538 1.1911 1.1163 H 0 0 0 0 0 0 1.9389 2.1469 1.4133 H 0 0 0 0 0 0 2.8321 8.3650 0.6398 H 0 0 0 0 0 0 5.1919 7.7705 1.2086 H 0 0 0 0 0 0 5.8111 5.4098 1.6901 H 0 0 0 0 0 0 4.0762 3.6092 1.6126 H 0 0 0 0 0 0 -10.1004 8.3861 -5.5793 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 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 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC02570111 > 9_S_8_36_17_10 > 23_ANR_22_24_31_58 > -14.5421 > 0.000112421 > 1 > 9_S_8_36_17_10 > 23_ANR_22_24_31_58 $$$$ ZINC02570265 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.6091 1.4391 0.6424 C 0 0 0 0 0 0 -0.3860 1.7950 1.7477 C 0 0 0 0 0 0 -0.6200 3.1934 1.6948 O 0 0 0 0 0 0 -1.5882 3.7348 2.5152 C 0 0 0 0 0 0 -2.2233 3.0220 3.5632 C 0 0 0 0 0 0 -3.1908 3.6447 4.3820 C 0 0 0 0 0 0 -3.5204 4.9995 4.1531 C 0 0 0 0 0 0 -2.8963 5.7154 3.1156 C 0 0 0 0 0 0 -1.9470 5.0842 2.2881 C 0 0 0 0 0 0 -1.3368 5.8083 1.2953 O 0 0 0 0 0 0 -1.6991 5.6120 0.0045 C 0 0 0 0 0 0 -2.6207 4.8715 -0.3499 O 0 0 0 0 0 0 -0.8722 6.4026 -0.9547 C 0 0 0 0 0 0 0.1963 7.2267 -0.5226 C 0 0 0 0 0 0 0.9569 7.9593 -1.4555 C 0 0 0 0 0 0 0.6599 7.8771 -2.8287 C 0 0 0 0 0 0 -0.3982 7.0608 -3.2697 C 0 0 0 0 0 0 -1.1589 6.3279 -2.3376 C 0 0 0 0 0 0 -3.8282 2.8690 5.4583 C 0 0 0 0 0 0 -4.6958 3.3880 6.2519 N 0 0 0 0 0 0 -5.2273 2.5894 7.2085 N 0 0 0 0 0 0 -6.1099 3.0119 8.1256 C 0 0 0 0 0 0 -6.5238 4.1712 8.1947 O 0 0 0 0 0 0 -6.6210 1.9734 9.1222 C 0 0 0 0 0 0 -6.9366 2.6452 10.3741 N 0 0 0 0 0 0 -6.4259 2.3341 11.5665 C 0 0 0 0 0 0 -5.7676 1.3160 11.7683 O 0 0 0 0 0 0 -6.7577 3.2851 12.6803 C 0 0 0 0 0 0 -6.8848 4.6748 12.4415 C 0 0 0 0 0 0 -7.1792 5.5546 13.5026 C 0 0 0 0 0 0 -7.3390 5.0569 14.8097 C 0 0 0 0 0 0 -7.1986 3.6786 15.0578 C 0 0 0 0 0 0 -6.9039 2.7976 13.9980 C 0 0 0 0 0 0 -7.6992 6.1356 16.1061 Cl 0 0 0 0 0 0 0.8242 0.3706 0.6373 H 0 0 0 0 0 0 1.5508 1.9713 0.7787 H 0 0 0 0 0 0 0.2132 1.7068 -0.3377 H 0 0 0 0 0 0 -1.3157 1.2442 1.5950 H 0 0 0 0 0 0 0.0260 1.5145 2.7181 H 0 0 0 0 0 0 -1.9707 1.9915 3.7577 H 0 0 0 0 0 0 -4.2536 5.4993 4.7714 H 0 0 0 0 0 0 -3.1531 6.7512 2.9484 H 0 0 0 0 0 0 0.4474 7.3061 0.5254 H 0 0 0 0 0 0 1.7701 8.5848 -1.1163 H 0 0 0 0 0 0 1.2437 8.4391 -3.5434 H 0 0 0 0 0 0 -0.6276 6.9956 -4.3236 H 0 0 0 0 0 0 -1.9689 5.7042 -2.6902 H 0 0 0 0 0 0 -3.5400 1.8223 5.5694 H 0 0 0 0 0 0 -4.9130 1.6313 7.2162 H 0 0 0 0 0 0 -7.5251 1.5115 8.7257 H 0 0 0 0 0 0 -5.8805 1.1828 9.2569 H 0 0 0 0 0 0 -7.4252 3.5238 10.2803 H 0 0 0 0 0 0 -6.7462 5.0802 11.4489 H 0 0 0 0 0 0 -7.2767 6.6143 13.3168 H 0 0 0 0 0 0 -7.3133 3.2985 16.0623 H 0 0 0 0 0 0 -6.7890 1.7408 14.1958 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 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 26 27 2 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 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02570265 > -2.49293 > 4.77955e-05 > 1 $$$$ ZINC02586069 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -1.9611 -3.1221 -4.5627 C 0 0 0 0 0 0 -1.6124 -1.8566 -4.0524 C 0 0 0 0 0 0 -2.5883 -1.0559 -3.4282 C 0 0 0 0 0 0 -3.9176 -1.5169 -3.3142 C 0 0 0 0 0 0 -4.2627 -2.7856 -3.8233 C 0 0 0 0 0 0 -3.2860 -3.5865 -4.4474 C 0 0 0 0 0 0 -4.9657 -0.6533 -2.6412 C 0 0 0 0 0 0 -4.9777 0.7037 -3.1521 N 0 0 0 0 0 0 -5.5297 1.7677 -2.5489 C 0 0 0 0 0 0 -5.3445 3.0709 -3.0652 C 0 0 0 0 0 0 -5.9072 4.1191 -2.2908 C 0 0 0 0 0 0 -6.6287 3.9713 -1.1415 N 0 0 0 0 0 0 -6.7522 2.6874 -0.8002 C 0 0 0 0 0 0 -6.2498 1.6095 -1.4120 N 0 0 0 0 0 0 -5.5490 5.2822 -2.9474 N 0 0 0 0 0 0 -4.8656 4.8660 -4.0716 C 0 0 0 0 0 0 -4.7042 3.5724 -4.1894 N 0 0 0 0 0 0 -5.8701 6.6521 -2.5591 C 0 0 0 0 0 0 -4.7328 7.6705 -2.8030 C 0 0 1 0 0 0 -4.5168 7.7578 -3.8682 H 0 0 0 0 0 0 -5.1085 9.0708 -2.3111 C 0 0 0 0 0 0 -4.6650 9.4149 -1.1887 O 0 0 0 0 0 0 -3.5311 7.2993 -2.0760 N 0 0 0 0 0 0 -2.3749 6.7793 -2.5942 C 0 0 0 0 0 0 -2.2001 6.3899 -3.7495 O 0 0 0 0 0 0 -1.4594 6.7322 -1.6227 O 0 0 0 0 0 0 -0.2235 6.0701 -1.8454 C 0 0 0 0 0 0 0.0772 5.0920 -0.6975 C 0 0 1 0 0 0 -0.8929 3.9179 -0.6062 C 0 0 0 0 0 0 -2.2759 3.9692 -0.3489 C 0 0 0 0 0 0 -2.9932 2.7561 -0.2926 C 0 0 0 0 0 0 -2.3377 1.5198 -0.4960 C 0 0 0 0 0 0 -0.9479 1.4786 -0.7433 C 0 0 0 0 0 0 -0.2395 2.6932 -0.7873 C 0 0 0 0 0 0 1.1788 2.9570 -0.9838 C 0 0 0 0 0 0 1.3828 4.3399 -0.9193 C 0 0 0 0 0 0 2.6694 4.8931 -1.0574 C 0 0 0 0 0 0 3.7565 4.0168 -1.2697 C 0 0 0 0 0 0 3.5502 2.6184 -1.3389 C 0 0 0 0 0 0 2.2540 2.0758 -1.1943 C 0 0 0 0 0 0 -1.2127 -3.7354 -5.0428 H 0 0 0 0 0 0 -0.5974 -1.4970 -4.1396 H 0 0 0 0 0 0 -2.3138 -0.0861 -3.0362 H 0 0 0 0 0 0 -5.2776 -3.1465 -3.7393 H 0 0 0 0 0 0 -3.5543 -4.5568 -4.8389 H 0 0 0 0 0 0 -4.7690 -0.6382 -1.5682 H 0 0 0 0 0 0 -5.9573 -1.0870 -2.7752 H 0 0 0 0 0 0 -4.4249 0.8537 -3.9846 H 0 0 0 0 0 0 -7.3174 2.4998 0.1019 H 0 0 0 0 0 0 -4.4649 5.5647 -4.7939 H 0 0 0 0 0 0 -6.1443 6.6598 -1.5029 H 0 0 0 0 0 0 -6.7606 6.9615 -3.1074 H 0 0 0 0 0 0 -3.4697 7.7982 -1.1938 H 0 0 0 0 0 0 0.5587 6.8261 -1.9095 H 0 0 0 0 0 0 -0.2087 5.5228 -2.7892 H 0 0 0 0 0 0 0.1107 5.6133 0.2595 H 0 0 0 0 0 0 -2.7850 4.9115 -0.1994 H 0 0 0 0 0 0 -4.0546 2.7784 -0.0952 H 0 0 0 0 0 0 -2.9074 0.6030 -0.4571 H 0 0 0 0 0 0 -0.4409 0.5366 -0.8879 H 0 0 0 0 0 0 2.8222 5.9613 -1.0053 H 0 0 0 0 0 0 4.7532 4.4183 -1.3814 H 0 0 0 0 0 0 4.3903 1.9597 -1.5021 H 0 0 0 0 0 0 2.0900 1.0097 -1.2418 H 0 0 0 0 0 0 -5.8236 9.7630 -3.0629 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 17 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 49 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 21 65 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 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02586069 > 19_S_23_21_18_20 > 28_ANR_27_29_36_56 > -42.8105 > 6.40304e-05 > 1 > 19_S_23_21_18_20 > 28_ANR_27_29_36_56 $$$$ ZINC02586500 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.4605 1.9885 -0.9310 C 0 0 0 0 0 0 1.1438 2.4162 -0.2623 C 0 0 0 0 0 0 0.0775 1.3174 -0.2833 C 0 0 0 0 0 0 0.4199 0.1371 -0.2871 O 0 0 0 0 0 0 -1.1945 1.7457 -0.2924 N 0 0 0 0 0 0 -2.4167 1.0224 -0.3146 C 0 0 0 0 0 0 -2.5134 -0.3887 -0.3193 C 0 0 0 0 0 0 -3.7726 -1.0156 -0.3418 C 0 0 0 0 0 0 -4.9577 -0.2441 -0.3602 C 0 0 0 0 0 0 -4.8533 1.1653 -0.3545 C 0 0 0 0 0 0 -3.5904 1.8069 -0.3318 C 0 0 0 0 0 0 -3.4227 3.1786 -0.3253 O 0 0 0 0 0 0 -4.5798 4.0024 -0.3439 C 0 0 0 0 0 0 -4.1279 5.4636 -0.3333 C 0 0 0 0 0 0 -6.3131 -0.8693 -0.3844 C 0 0 0 0 0 0 -7.3489 -0.2025 -0.3937 O 0 0 0 0 0 0 -6.3775 -2.3979 -0.3975 C 0 0 0 0 0 0 -8.0773 -3.0536 -0.4428 S 0 0 0 0 0 0 -7.7655 -4.7992 -0.4443 C 0 0 0 0 0 0 -8.8466 -5.5700 -0.4792 N 0 0 0 0 0 0 -8.6176 -6.9027 -0.4810 C 0 0 0 0 0 0 -7.2832 -7.3959 -0.4246 C 0 0 0 0 0 0 -6.2460 -6.5187 -0.3962 N 0 0 0 0 0 0 -6.4885 -5.2005 -0.4095 N 0 0 0 0 0 0 -6.9043 -8.8229 -0.3704 C 0 0 0 0 0 0 -7.4819 -9.6973 0.5791 C 0 0 0 0 0 0 -7.1252 -11.0592 0.6202 C 0 0 0 0 0 0 -6.1772 -11.5661 -0.2874 C 0 0 0 0 0 0 -5.5866 -10.7076 -1.2326 C 0 0 0 0 0 0 -5.9481 -9.3468 -1.2706 C 0 0 0 0 0 0 -9.8305 -7.7444 -0.5608 C 0 0 0 0 0 0 -9.9287 -8.8055 -1.4904 C 0 0 0 0 0 0 -11.0838 -9.6093 -1.5545 C 0 0 0 0 0 0 -12.1654 -9.3565 -0.6908 C 0 0 0 0 0 0 -12.0893 -8.2976 0.2324 C 0 0 0 0 0 0 -10.9305 -7.4989 0.2931 C 0 0 0 0 0 0 3.1811 2.8059 -0.9339 H 0 0 0 0 0 0 2.9152 1.1476 -0.4053 H 0 0 0 0 0 0 2.2967 1.6827 -1.9651 H 0 0 0 0 0 0 0.7602 3.3056 -0.7632 H 0 0 0 0 0 0 1.3304 2.6921 0.7758 H 0 0 0 0 0 0 -1.3300 2.7456 -0.2871 H 0 0 0 0 0 0 -1.6367 -1.0177 -0.3055 H 0 0 0 0 0 0 -3.7971 -2.0955 -0.3442 H 0 0 0 0 0 0 -5.7655 1.7431 -0.3682 H 0 0 0 0 0 0 -5.1724 3.8088 -1.2396 H 0 0 0 0 0 0 -5.2032 3.8054 0.5298 H 0 0 0 0 0 0 -3.5428 5.6853 0.5594 H 0 0 0 0 0 0 -3.5121 5.6886 -1.2042 H 0 0 0 0 0 0 -4.9856 6.1364 -0.3470 H 0 0 0 0 0 0 -5.8362 -2.7667 -1.2685 H 0 0 0 0 0 0 -5.8776 -2.7790 0.4928 H 0 0 0 0 0 0 -8.2098 -9.3238 1.2852 H 0 0 0 0 0 0 -7.5785 -11.7143 1.3503 H 0 0 0 0 0 0 -5.9004 -12.6103 -0.2558 H 0 0 0 0 0 0 -4.8536 -11.0911 -1.9278 H 0 0 0 0 0 0 -5.4851 -8.6962 -1.9992 H 0 0 0 0 0 0 -9.1079 -9.0098 -2.1629 H 0 0 0 0 0 0 -11.1400 -10.4183 -2.2685 H 0 0 0 0 0 0 -13.0538 -9.9698 -0.7403 H 0 0 0 0 0 0 -12.9204 -8.0942 0.8924 H 0 0 0 0 0 0 -10.8827 -6.6831 1.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 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 31 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02586500 > 13.0374 > 5.65004e-05 > 1 $$$$ ZINC02607163 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.3025 2.7353 -4.8760 C 0 0 0 0 0 0 3.7871 2.4330 -5.0823 C 0 0 0 0 0 0 4.5209 3.6138 -4.7802 O 0 0 0 0 0 0 5.8934 3.5184 -4.8327 C 0 0 0 0 0 0 6.5719 2.8873 -5.9000 C 0 0 0 0 0 0 7.9790 2.8506 -5.9236 C 0 0 0 0 0 0 8.7161 3.4484 -4.8845 C 0 0 0 0 0 0 8.0484 4.0798 -3.8179 C 0 0 0 0 0 0 6.6337 4.1147 -3.7890 C 0 0 0 0 0 0 5.8606 4.6783 -2.7430 N 0 0 0 0 0 0 6.2322 5.2449 -1.5833 C 0 0 0 0 0 0 7.3895 5.5405 -1.2854 O 0 0 0 0 0 0 5.0890 5.5517 -0.5951 C 0 0 1 0 0 0 4.1639 5.5623 -1.1744 H 0 0 0 0 0 0 4.9965 4.3563 0.4117 C 0 0 1 0 0 0 5.9999 3.9752 0.6127 H 0 0 0 0 0 0 4.4896 4.7699 1.7086 N 0 0 0 0 0 0 4.4236 6.0103 2.1949 C 0 0 0 0 0 0 4.0280 6.0919 3.4571 N 0 0 0 0 0 0 3.8789 4.7554 3.6799 C 0 0 0 0 0 0 4.1716 3.9053 2.7059 N 0 0 0 0 0 0 3.3947 4.1568 5.2628 S 0 0 0 0 0 0 3.2341 5.6323 6.3054 C 0 0 0 0 0 0 2.8838 5.2296 7.7311 C 0 0 0 0 0 0 3.8532 4.5469 8.4988 C 0 0 0 0 0 0 3.5736 4.1527 9.8211 C 0 0 0 0 0 0 2.3184 4.4399 10.3882 C 0 0 0 0 0 0 1.3464 5.1199 9.6300 C 0 0 0 0 0 0 1.6203 5.5163 8.3057 C 0 0 0 0 0 0 0.3870 6.3515 7.4288 Cl 0 0 0 0 0 0 4.7771 7.0733 1.3849 N 0 0 0 0 0 0 5.0837 6.9652 0.0328 C 0 0 0 0 0 0 5.2884 8.0764 -0.6971 C 0 0 0 0 0 0 4.1741 3.2219 -0.2014 C 0 0 0 0 0 0 2.7676 3.3134 -0.3018 C 0 0 0 0 0 0 2.0408 2.3249 -0.9949 C 0 0 0 0 0 0 2.7053 1.2383 -1.6039 C 0 0 0 0 0 0 4.1056 1.1307 -1.4684 C 0 0 0 0 0 0 4.8354 2.1119 -0.7704 C 0 0 0 0 0 0 1.9388 0.2316 -2.4190 C 0 0 0 0 0 0 0.6984 0.3612 -2.5216 O 0 0 0 0 0 0 1.9556 3.5138 -5.5538 H 0 0 0 0 0 0 1.7005 1.8413 -5.0464 H 0 0 0 0 0 0 2.1087 3.0624 -3.8548 H 0 0 0 0 0 0 3.9423 2.1137 -6.1122 H 0 0 0 0 0 0 4.0990 1.6163 -4.4288 H 0 0 0 0 0 0 6.0236 2.4379 -6.7134 H 0 0 0 0 0 0 8.4908 2.3645 -6.7410 H 0 0 0 0 0 0 9.7956 3.4187 -4.8996 H 0 0 0 0 0 0 8.6419 4.5180 -3.0310 H 0 0 0 0 0 0 4.8706 4.5029 -2.8596 H 0 0 0 0 0 0 4.1830 6.1691 6.3069 H 0 0 0 0 0 0 2.4989 6.3028 5.8635 H 0 0 0 0 0 0 4.8150 4.3141 8.0644 H 0 0 0 0 0 0 4.3207 3.6245 10.3963 H 0 0 0 0 0 0 2.0986 4.1352 11.4009 H 0 0 0 0 0 0 0.3812 5.3378 10.0628 H 0 0 0 0 0 0 4.7361 7.9832 1.8166 H 0 0 0 0 0 0 5.5012 8.0195 -1.7559 H 0 0 0 0 0 0 5.2565 9.0629 -0.2585 H 0 0 0 0 0 0 2.2389 4.1516 0.1260 H 0 0 0 0 0 0 0.9671 2.4017 -1.0945 H 0 0 0 0 0 0 4.6136 0.2970 -1.9325 H 0 0 0 0 0 0 5.9103 2.0228 -0.7148 H 0 0 0 0 0 0 2.5741 -0.6718 -3.0078 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 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 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 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 32 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 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 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 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 41 2 0 0 0 40 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC02607163 > 13_S_11_32_15_14 > 15_R_17_34_13_16 > 11.8372 > 0.00011805 > 1 > 13_S_11_32_15_14 > 15_R_17_34_13_16 $$$$ ZINC02607209 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.2276 -2.1204 -2.6537 C 0 0 0 0 0 0 2.0216 -1.2960 -3.9257 C 0 0 0 0 0 0 2.5681 -0.0060 -3.7082 O 0 0 0 0 0 0 2.1504 0.9676 -4.5842 C 0 0 0 0 0 0 2.2490 0.7804 -5.9825 C 0 0 0 0 0 0 1.8943 1.8151 -6.8703 C 0 0 0 0 0 0 1.4534 3.0536 -6.3671 C 0 0 0 0 0 0 1.3526 3.2497 -4.9773 C 0 0 0 0 0 0 1.6732 2.2058 -4.0868 C 0 0 0 0 0 0 1.5461 2.4674 -2.7046 N 0 0 0 0 0 0 0.8628 1.7469 -1.8055 C 0 0 0 0 0 0 0.2372 0.7178 -2.0814 O 0 0 0 0 0 0 0.8660 2.2760 -0.3559 C 0 0 1 0 0 0 1.8169 2.7995 -0.2400 H 0 0 0 0 0 0 -0.2656 3.3357 -0.1695 C 0 0 1 0 0 0 -0.5145 3.7983 -1.1252 H 0 0 0 0 0 0 -1.4826 2.6510 0.2442 N 0 0 0 0 0 0 -1.5667 1.4994 0.9177 C 0 0 0 0 0 0 -2.8018 1.1327 1.2315 N 0 0 0 0 0 0 -3.4455 2.1890 0.6561 C 0 0 0 0 0 0 -2.7357 3.1406 0.0659 N 0 0 0 0 0 0 -5.2021 2.2998 0.7067 S 0 0 0 0 0 0 -5.7564 0.6898 1.3288 C 0 0 0 0 0 0 -7.2750 0.6077 1.2770 C 0 0 0 0 0 0 -7.9013 0.4577 0.0203 C 0 0 0 0 0 0 -9.3037 0.3798 -0.0768 C 0 0 0 0 0 0 -10.0925 0.4523 1.0862 C 0 0 0 0 0 0 -9.4757 0.6047 2.3426 C 0 0 0 0 0 0 -8.0725 0.6841 2.4456 C 0 0 0 0 0 0 -7.3738 0.8724 4.0154 Cl 0 0 0 0 0 0 -0.3975 0.8344 1.2539 N 0 0 0 0 0 0 0.8446 1.1604 0.7124 C 0 0 0 0 0 0 1.9660 0.5406 1.1173 C 0 0 0 0 0 0 0.1430 4.4656 0.8037 C 0 0 0 0 0 0 -0.1656 4.3312 2.1833 C 0 0 0 0 0 0 0.1272 5.3498 3.1067 C 0 0 0 0 0 0 0.7420 6.5318 2.6687 C 0 0 0 0 0 0 1.0813 6.6745 1.3125 C 0 0 0 0 0 0 0.8150 5.6544 0.3693 C 0 0 0 0 0 0 1.2866 5.8898 -1.0479 C 0 0 0 0 0 0 1.5637 4.9157 -1.7814 O 0 0 0 0 0 0 1.8193 -3.1240 -2.7660 H 0 0 0 0 0 0 3.2864 -2.2059 -2.4112 H 0 0 0 0 0 0 1.7280 -1.6461 -1.8078 H 0 0 0 0 0 0 0.9558 -1.2278 -4.1525 H 0 0 0 0 0 0 2.5149 -1.7822 -4.7675 H 0 0 0 0 0 0 2.6232 -0.1493 -6.3808 H 0 0 0 0 0 0 1.9795 1.6659 -7.9361 H 0 0 0 0 0 0 1.1967 3.8586 -7.0396 H 0 0 0 0 0 0 1.0219 4.2031 -4.5846 H 0 0 0 0 0 0 1.7303 3.4406 -2.3952 H 0 0 0 0 0 0 -5.3316 -0.0944 0.7015 H 0 0 0 0 0 0 -5.3607 0.5323 2.3310 H 0 0 0 0 0 0 -7.2997 0.4125 -0.8767 H 0 0 0 0 0 0 -9.7718 0.2705 -1.0447 H 0 0 0 0 0 0 -11.1688 0.3965 1.0150 H 0 0 0 0 0 0 -10.0799 0.6651 3.2356 H 0 0 0 0 0 0 -0.4937 0.0200 1.8372 H 0 0 0 0 0 0 1.9540 -0.2348 1.8680 H 0 0 0 0 0 0 2.9241 0.8048 0.6912 H 0 0 0 0 0 0 -0.6442 3.4408 2.5576 H 0 0 0 0 0 0 -0.1279 5.2261 4.1481 H 0 0 0 0 0 0 0.9651 7.3252 3.3656 H 0 0 0 0 0 0 1.5732 7.5773 0.9777 H 0 0 0 0 0 0 1.4409 7.0646 -1.4439 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 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 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 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 32 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 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 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 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC02607209 > 13_S_11_32_15_14 > 15_R_17_34_13_16 > 4.9286 > 6.79185e-05 > 1 > 13_S_11_32_15_14 > 15_R_17_34_13_16 $$$$ ZINC02607210 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.3898 7.2350 5.5827 C 0 0 0 0 0 0 2.3048 8.5601 4.8241 C 0 0 0 0 0 0 1.0149 9.1184 5.0255 O 0 0 0 0 0 0 0.7854 10.2477 4.2849 C 0 0 0 0 0 0 1.3355 11.4779 4.7006 C 0 0 0 0 0 0 1.0867 12.6529 3.9665 C 0 0 0 0 0 0 0.2838 12.5997 2.8118 C 0 0 0 0 0 0 -0.2707 11.3742 2.3946 C 0 0 0 0 0 0 -0.0325 10.1905 3.1335 C 0 0 0 0 0 0 -0.5330 8.9246 2.7304 N 0 0 0 0 0 0 -1.6699 8.6371 2.0788 C 0 0 0 0 0 0 -2.4760 9.4958 1.7070 O 0 0 0 0 0 0 -1.9771 7.1433 1.8181 C 0 0 2 0 0 0 -1.6297 6.6192 2.7099 H 0 0 0 0 0 0 -1.1405 6.6127 0.6096 C 0 0 2 0 0 0 -0.2119 7.1754 0.5094 H 0 0 0 0 0 0 -1.8838 6.8872 -0.6130 N 0 0 0 0 0 0 -3.2129 6.9568 -0.7422 C 0 0 0 0 0 0 -3.6374 7.1235 -1.9875 N 0 0 0 0 0 0 -2.4103 7.1756 -2.5817 C 0 0 0 0 0 0 -1.3216 7.0207 -1.8407 N 0 0 0 0 0 0 -2.2688 7.3683 -4.3265 S 0 0 0 0 0 0 -3.9745 7.4361 -4.9378 C 0 0 0 0 0 0 -3.9806 7.4737 -6.4593 C 0 0 0 0 0 0 -3.6247 6.3036 -7.1655 C 0 0 0 0 0 0 -3.6140 6.2911 -8.5734 C 0 0 0 0 0 0 -3.9603 7.4528 -9.2878 C 0 0 0 0 0 0 -4.3143 8.6240 -8.5912 C 0 0 0 0 0 0 -4.3258 8.6425 -7.1822 C 0 0 0 0 0 0 -4.7692 10.1106 -6.3849 Cl 0 0 0 0 0 0 -4.0012 6.7991 0.3881 N 0 0 0 0 0 0 -3.4843 6.8294 1.6829 C 0 0 0 0 0 0 -4.2608 6.5807 2.7510 C 0 0 0 0 0 0 -0.7688 5.1156 0.7591 C 0 0 0 0 0 0 -1.6006 4.1336 0.1563 C 0 0 0 0 0 0 -1.2896 2.7642 0.2126 C 0 0 0 0 0 0 -0.1329 2.3395 0.8810 C 0 0 0 0 0 0 0.6916 3.2890 1.5071 C 0 0 0 0 0 0 0.3897 4.6714 1.4788 C 0 0 0 0 0 0 1.3149 5.5904 2.2449 C 0 0 0 0 0 0 0.9126 6.7151 2.6084 O 0 0 0 0 0 0 1.6293 6.5417 5.2214 H 0 0 0 0 0 0 3.3576 6.7602 5.4233 H 0 0 0 0 0 0 2.2421 7.3763 6.6521 H 0 0 0 0 0 0 2.4913 8.3957 3.7616 H 0 0 0 0 0 0 3.0738 9.2436 5.1851 H 0 0 0 0 0 0 1.9465 11.5137 5.5895 H 0 0 0 0 0 0 1.5125 13.5914 4.2885 H 0 0 0 0 0 0 0.0941 13.4951 2.2392 H 0 0 0 0 0 0 -0.8689 11.3494 1.4961 H 0 0 0 0 0 0 0.0718 8.1082 2.9318 H 0 0 0 0 0 0 -4.5066 6.5467 -4.5994 H 0 0 0 0 0 0 -4.4832 8.2896 -4.4919 H 0 0 0 0 0 0 -3.3474 5.4122 -6.6208 H 0 0 0 0 0 0 -3.3342 5.3914 -9.1026 H 0 0 0 0 0 0 -3.9498 7.4481 -10.3678 H 0 0 0 0 0 0 -4.5763 9.5177 -9.1379 H 0 0 0 0 0 0 -4.9968 6.7658 0.2457 H 0 0 0 0 0 0 -5.3121 6.3555 2.6559 H 0 0 0 0 0 0 -3.8460 6.6030 3.7493 H 0 0 0 0 0 0 -2.4974 4.4139 -0.3711 H 0 0 0 0 0 0 -1.9360 2.0420 -0.2625 H 0 0 0 0 0 0 0.1215 1.2916 0.9272 H 0 0 0 0 0 0 1.5724 2.9575 2.0393 H 0 0 0 0 0 0 2.4572 5.1856 2.5508 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 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 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 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 32 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 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 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 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC02607210 > 13_R_11_32_15_14 > 15_S_17_34_13_16 > 2.88838 > 7.055e-05 > 1 > 13_R_11_32_15_14 > 15_S_17_34_13_16 $$$$ ZINC02607215 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.6616 1.5033 -2.1303 C 0 0 0 0 0 0 5.7801 2.4836 -1.3469 C 0 0 0 0 0 0 4.2930 2.1036 -1.3885 C 0 0 0 0 0 0 3.4145 3.0847 -0.6031 C 0 0 0 0 0 0 2.0671 2.6688 -0.6915 O 0 0 0 0 0 0 1.1389 3.3193 0.0290 C 0 0 0 0 0 0 1.3171 4.3953 0.6099 O 0 0 0 0 0 0 -0.2416 2.6436 -0.0306 C 0 0 1 0 0 0 -0.0382 1.5912 -0.2344 H 0 0 0 0 0 0 -0.9786 2.7079 1.3423 C 0 0 1 0 0 0 -0.2613 2.8169 2.1562 H 0 0 0 0 0 0 -1.7899 3.9172 1.3983 N 0 0 0 0 0 0 -2.2702 4.6174 0.3656 C 0 0 0 0 0 0 -3.0355 5.6463 0.7037 N 0 0 0 0 0 0 -2.9504 5.4869 2.0557 C 0 0 0 0 0 0 -2.2462 4.4781 2.5479 N 0 0 0 0 0 0 -3.7814 6.5975 3.1405 S 0 0 0 0 0 0 -4.3628 7.9468 2.0784 C 0 0 0 0 0 0 -4.9795 9.0487 2.9277 C 0 0 0 0 0 0 -4.1256 9.8563 3.7106 C 0 0 0 0 0 0 -4.6507 10.8865 4.5138 C 0 0 0 0 0 0 -6.0386 11.1170 4.5402 C 0 0 0 0 0 0 -6.8969 10.3147 3.7644 C 0 0 0 0 0 0 -6.3768 9.2816 2.9594 C 0 0 0 0 0 0 -7.4813 8.3306 2.0300 Cl 0 0 0 0 0 0 -1.9718 4.2097 -0.9257 N 0 0 0 0 0 0 -1.0371 3.2196 -1.2186 C 0 0 0 0 0 0 -0.8717 2.7647 -2.4720 C 0 0 0 0 0 0 -1.7898 1.4205 1.6035 C 0 0 0 0 0 0 -3.1725 1.4022 1.2792 C 0 0 0 0 0 0 -3.9719 0.2728 1.5248 C 0 0 0 0 0 0 -3.4009 -0.8723 2.0979 C 0 0 0 0 0 0 -2.0292 -0.8842 2.4031 C 0 0 0 0 0 0 -1.1988 0.2350 2.1527 C 0 0 0 0 0 0 0.2761 0.0852 2.4728 C 0 0 0 0 0 0 1.1147 0.8632 1.9695 O 0 0 0 0 0 0 6.3759 1.4686 -3.1820 H 0 0 0 0 0 0 7.7106 1.7954 -2.0784 H 0 0 0 0 0 0 6.5780 0.4934 -1.7270 H 0 0 0 0 0 0 5.9113 3.4897 -1.7469 H 0 0 0 0 0 0 6.1139 2.5184 -0.3087 H 0 0 0 0 0 0 4.1568 1.1028 -0.9749 H 0 0 0 0 0 0 3.9492 2.0613 -2.4222 H 0 0 0 0 0 0 3.5149 4.0952 -1.0012 H 0 0 0 0 0 0 3.7221 3.1086 0.4439 H 0 0 0 0 0 0 -3.5134 8.3504 1.5265 H 0 0 0 0 0 0 -5.0539 7.5503 1.3361 H 0 0 0 0 0 0 -3.0599 9.6756 3.7019 H 0 0 0 0 0 0 -3.9877 11.4940 5.1130 H 0 0 0 0 0 0 -6.4452 11.9041 5.1581 H 0 0 0 0 0 0 -7.9626 10.4876 3.7871 H 0 0 0 0 0 0 -2.4417 4.6988 -1.6695 H 0 0 0 0 0 0 -0.1537 1.9825 -2.6791 H 0 0 0 0 0 0 -1.4394 3.1514 -3.3047 H 0 0 0 0 0 0 -3.6482 2.2640 0.8397 H 0 0 0 0 0 0 -5.0226 0.2888 1.2786 H 0 0 0 0 0 0 -4.0035 -1.7451 2.2975 H 0 0 0 0 0 0 -1.5900 -1.7756 2.8288 H 0 0 0 0 0 0 0.6319 -0.8590 3.2129 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 12 16 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 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 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 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02607215 > 8_S_6_27_10_9 > 10_R_12_29_8_11 > 16.9152 > 8.79233e-05 > 1 > 8_S_6_27_10_9 > 10_R_12_29_8_11 $$$$ ZINC02607216 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.1170 9.2200 5.4349 C 0 0 0 0 0 0 -2.4053 7.8617 5.4290 C 0 0 0 0 0 0 -2.0139 7.4060 4.0159 C 0 0 0 0 0 0 -1.3038 6.0470 4.0133 C 0 0 0 0 0 0 -0.9762 5.7009 2.6832 O 0 0 0 0 0 0 -0.4531 4.4881 2.4390 C 0 0 0 0 0 0 -0.0319 3.7103 3.3016 O 0 0 0 0 0 0 -0.3147 4.1916 0.9361 C 0 0 2 0 0 0 -1.0819 4.7977 0.4518 H 0 0 0 0 0 0 -0.6360 2.7016 0.6069 C 0 0 2 0 0 0 -1.2841 2.2722 1.3714 H 0 0 0 0 0 0 0.5903 1.9172 0.6745 N 0 0 0 0 0 0 1.8426 2.3607 0.5252 C 0 0 0 0 0 0 2.7707 1.4137 0.5490 N 0 0 0 0 0 0 1.9331 0.3572 0.7566 C 0 0 0 0 0 0 0.6263 0.5673 0.8189 N 0 0 0 0 0 0 2.5698 -1.2818 0.8604 S 0 0 0 0 0 0 4.3511 -1.1206 0.5617 C 0 0 0 0 0 0 4.9974 -2.4977 0.5014 C 0 0 0 0 0 0 4.6952 -3.3384 -0.5926 C 0 0 0 0 0 0 5.2675 -4.6209 -0.6913 C 0 0 0 0 0 0 6.1500 -5.0738 0.3065 C 0 0 0 0 0 0 6.4560 -4.2424 1.4007 C 0 0 0 0 0 0 5.8854 -2.9581 1.5052 C 0 0 0 0 0 0 6.3032 -1.9850 2.8713 Cl 0 0 0 0 0 0 2.0608 3.7146 0.3193 N 0 0 0 0 0 0 1.0638 4.6787 0.4471 C 0 0 0 0 0 0 1.2881 5.9620 0.1180 C 0 0 0 0 0 0 -1.3621 2.5725 -0.7500 C 0 0 0 0 0 0 -0.5991 2.2867 -1.9136 C 0 0 0 0 0 0 -1.2057 2.1227 -3.1707 C 0 0 0 0 0 0 -2.5967 2.2477 -3.2935 C 0 0 0 0 0 0 -3.3675 2.5557 -2.1596 C 0 0 0 0 0 0 -2.7796 2.7405 -0.8849 C 0 0 0 0 0 0 -3.7055 3.1258 0.2524 C 0 0 0 0 0 0 -3.2472 3.6500 1.2902 O 0 0 0 0 0 0 -2.4809 10.0014 5.0183 H 0 0 0 0 0 0 -4.0337 9.1843 4.8449 H 0 0 0 0 0 0 -3.3868 9.5143 6.4494 H 0 0 0 0 0 0 -3.0556 7.1117 5.8819 H 0 0 0 0 0 0 -1.5141 7.9157 6.0553 H 0 0 0 0 0 0 -1.3669 8.1505 3.5515 H 0 0 0 0 0 0 -2.9059 7.3366 3.3909 H 0 0 0 0 0 0 -1.9551 5.2823 4.4406 H 0 0 0 0 0 0 -0.3969 6.0853 4.6180 H 0 0 0 0 0 0 4.5046 -0.6117 -0.3902 H 0 0 0 0 0 0 4.7857 -0.4816 1.3288 H 0 0 0 0 0 0 4.0094 -2.9990 -1.3560 H 0 0 0 0 0 0 5.0232 -5.2573 -1.5299 H 0 0 0 0 0 0 6.5881 -6.0585 0.2360 H 0 0 0 0 0 0 7.1304 -4.5900 2.1692 H 0 0 0 0 0 0 3.0068 3.9893 0.1125 H 0 0 0 0 0 0 2.2458 6.3053 -0.2426 H 0 0 0 0 0 0 0.4973 6.6950 0.2063 H 0 0 0 0 0 0 0.4722 2.1813 -1.8592 H 0 0 0 0 0 0 -0.6038 1.8961 -4.0375 H 0 0 0 0 0 0 -3.0773 2.1190 -4.2513 H 0 0 0 0 0 0 -4.4378 2.6690 -2.2624 H 0 0 0 0 0 0 -4.9354 2.9485 0.1048 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 27 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 29 1 0 0 0 12 16 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 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 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 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02607216 > 8_R_6_27_10_9 > 10_S_12_29_8_11 > 17.1237 > 5.40289e-05 > 1 > 8_R_6_27_10_9 > 10_S_12_29_8_11 $$$$ ZINC02607217 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 9.0283 8.0576 0.4393 C 0 0 0 0 0 0 7.9932 7.5192 -0.2272 C 0 0 0 0 0 0 7.7353 7.8240 -1.7162 C 0 0 1 0 0 0 8.6983 7.9841 -2.2032 H 0 0 0 0 0 0 7.0097 6.6891 -2.5018 C 0 0 2 0 0 0 6.3933 7.1085 -3.2975 H 0 0 0 0 0 0 6.0676 6.0151 -1.6177 N 0 0 0 0 0 0 6.1120 5.9561 -0.2829 C 0 0 0 0 0 0 5.1707 5.2018 0.2684 N 0 0 0 0 0 0 4.5427 4.8387 -0.8868 C 0 0 0 0 0 0 5.0249 5.2584 -2.0475 N 0 0 0 0 0 0 3.1517 3.7590 -0.8471 S 0 0 0 0 0 0 2.9405 3.3188 0.8993 C 0 0 0 0 0 0 1.8345 2.2831 1.0465 C 0 0 0 0 0 0 2.0603 0.9790 0.5535 C 0 0 0 0 0 0 1.0669 -0.0124 0.6656 C 0 0 0 0 0 0 -0.1641 0.2940 1.2743 C 0 0 0 0 0 0 -0.3976 1.5918 1.7676 C 0 0 0 0 0 0 0.5928 2.5883 1.6573 C 0 0 0 0 0 0 0.2457 4.1611 2.2845 Cl 0 0 0 0 0 0 7.1236 6.6238 0.3905 N 0 0 0 0 0 0 8.0234 5.7244 -3.1545 C 0 0 0 0 0 0 8.3745 4.5302 -2.4703 C 0 0 0 0 0 0 9.2639 3.5958 -3.0280 C 0 0 0 0 0 0 9.8297 3.8398 -4.2874 C 0 0 0 0 0 0 9.5160 5.0275 -4.9698 C 0 0 0 0 0 0 8.6349 5.9918 -4.4236 C 0 0 0 0 0 0 8.4169 7.2601 -5.2258 C 0 0 0 0 0 0 7.9664 8.2872 -4.6742 O 0 0 0 0 0 0 6.9925 9.1652 -1.8339 C 0 0 0 0 0 0 5.7615 9.2400 -1.7535 O 0 0 0 0 0 0 7.8302 10.2129 -1.9365 O 0 0 0 0 0 0 7.3093 11.5092 -2.1617 C 0 0 0 0 0 0 7.0800 12.2657 -0.8662 C 0 0 0 0 0 0 5.8076 12.2621 -0.2593 C 0 0 0 0 0 0 5.5961 12.9614 0.9452 C 0 0 0 0 0 0 6.6578 13.6660 1.5462 C 0 0 0 0 0 0 7.9317 13.6676 0.9441 C 0 0 0 0 0 0 8.1424 12.9668 -0.2601 C 0 0 0 0 0 0 9.2232 7.8356 1.4775 H 0 0 0 0 0 0 9.7034 8.7405 -0.0589 H 0 0 0 0 0 0 2.7535 4.2232 1.4761 H 0 0 0 0 0 0 3.8750 2.8997 1.2730 H 0 0 0 0 0 0 3.0003 0.7420 0.0753 H 0 0 0 0 0 0 1.2492 -1.0047 0.2785 H 0 0 0 0 0 0 -0.9300 -0.4629 1.3588 H 0 0 0 0 0 0 -1.3432 1.8295 2.2318 H 0 0 0 0 0 0 7.1740 6.4756 1.3848 H 0 0 0 0 0 0 7.9586 4.3067 -1.5013 H 0 0 0 0 0 0 9.5064 2.6913 -2.4915 H 0 0 0 0 0 0 10.5100 3.1289 -4.7309 H 0 0 0 0 0 0 9.9688 5.2200 -5.9324 H 0 0 0 0 0 0 8.0282 12.0605 -2.7678 H 0 0 0 0 0 0 6.3875 11.4708 -2.7451 H 0 0 0 0 0 0 4.9984 11.7097 -0.7172 H 0 0 0 0 0 0 4.6199 12.9506 1.4075 H 0 0 0 0 0 0 6.4961 14.2000 2.4710 H 0 0 0 0 0 0 8.7488 14.2019 1.4060 H 0 0 0 0 0 0 9.1200 12.9593 -0.7203 H 0 0 0 0 0 0 8.7417 7.2632 -6.4341 O 0 5 0 0 0 0 1 2 2 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 11 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 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 42 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 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 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 29 2 0 0 0 28 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 37 38 2 0 0 0 37 57 1 0 0 0 38 39 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02607217 > 3_R_30_2_5_4 > 5_S_7_22_3_6 > 20.627 > 5.67524e-05 > 1 > 3_R_30_2_5_4 > 5_S_7_22_3_6 $$$$ ZINC02607218 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.2129 -3.2196 -2.8766 C 0 0 0 0 0 0 -0.8791 -2.7393 -1.8131 C 0 0 0 0 0 0 -1.4510 -1.3079 -1.7880 C 0 0 2 0 0 0 -0.7941 -0.6679 -2.3788 H 0 0 0 0 0 0 -1.5562 -0.6686 -0.3696 C 0 0 1 0 0 0 -2.3987 0.0221 -0.3230 H 0 0 0 0 0 0 -1.8704 -1.7047 0.6057 N 0 0 0 0 0 0 -1.6280 -3.0151 0.4996 C 0 0 0 0 0 0 -1.9422 -3.7240 1.5755 N 0 0 0 0 0 0 -2.4247 -2.6924 2.3263 C 0 0 0 0 0 0 -2.3959 -1.4624 1.8344 N 0 0 0 0 0 0 -3.0084 -2.9750 3.9639 S 0 0 0 0 0 0 -2.7233 -4.7389 4.2732 C 0 0 0 0 0 0 -3.0781 -5.0803 5.7137 C 0 0 0 0 0 0 -2.2593 -4.5768 6.7486 C 0 0 0 0 0 0 -2.5481 -4.8646 8.0961 C 0 0 0 0 0 0 -3.6616 -5.6614 8.4201 C 0 0 0 0 0 0 -4.4835 -6.1665 7.3946 C 0 0 0 0 0 0 -4.1997 -5.8809 6.0441 C 0 0 0 0 0 0 -5.2455 -6.5325 4.8319 Cl 0 0 0 0 0 0 -1.0495 -3.5042 -0.6617 N 0 0 0 0 0 0 -0.2798 0.1262 -0.0183 C 0 0 0 0 0 0 0.7386 -0.5095 0.7408 C 0 0 0 0 0 0 1.9073 0.1716 1.1221 C 0 0 0 0 0 0 2.0867 1.5100 0.7449 C 0 0 0 0 0 0 1.1032 2.1500 -0.0284 C 0 0 0 0 0 0 -0.0760 1.4819 -0.4381 C 0 0 0 0 0 0 -1.0378 2.2569 -1.3178 C 0 0 0 0 0 0 -1.8895 1.6548 -2.0065 O 0 0 0 0 0 0 -2.8015 -1.2927 -2.5229 C 0 0 0 0 0 0 -3.8606 -1.5719 -1.9504 O 0 0 0 0 0 0 -2.6718 -1.0390 -3.8378 O 0 0 0 0 0 0 -3.8268 -0.8822 -4.6401 C 0 0 0 0 0 0 -4.2525 -2.1862 -5.2896 C 0 0 0 0 0 0 -3.6580 -2.6000 -6.4990 C 0 0 0 0 0 0 -4.0504 -3.8117 -7.1018 C 0 0 0 0 0 0 -5.0367 -4.6136 -6.4941 C 0 0 0 0 0 0 -5.6282 -4.2047 -5.2825 C 0 0 0 0 0 0 -5.2359 -2.9926 -4.6813 C 0 0 0 0 0 0 0.2035 -4.2153 -2.8940 H 0 0 0 0 0 0 -0.0766 -2.6076 -3.7582 H 0 0 0 0 0 0 -3.2860 -5.3247 3.5480 H 0 0 0 0 0 0 -1.6699 -4.9613 4.1019 H 0 0 0 0 0 0 -1.4091 -3.9553 6.5051 H 0 0 0 0 0 0 -1.9178 -4.4681 8.8793 H 0 0 0 0 0 0 -3.8884 -5.8813 9.4530 H 0 0 0 0 0 0 -5.3405 -6.7752 7.6419 H 0 0 0 0 0 0 -0.7989 -4.4790 -0.6617 H 0 0 0 0 0 0 0.6359 -1.5367 1.0510 H 0 0 0 0 0 0 2.6614 -0.3317 1.7074 H 0 0 0 0 0 0 2.9764 2.0478 1.0349 H 0 0 0 0 0 0 1.2541 3.1764 -0.3323 H 0 0 0 0 0 0 -4.6534 -0.4577 -4.0674 H 0 0 0 0 0 0 -3.5978 -0.1586 -5.4224 H 0 0 0 0 0 0 -2.8962 -1.9866 -6.9582 H 0 0 0 0 0 0 -3.5912 -4.1259 -8.0275 H 0 0 0 0 0 0 -5.3358 -5.5442 -6.9536 H 0 0 0 0 0 0 -6.3788 -4.8203 -4.8088 H 0 0 0 0 0 0 -5.6785 -2.6813 -3.7449 H 0 0 0 0 0 0 -0.9252 3.5020 -1.3700 O 0 5 0 0 0 0 1 2 2 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 11 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 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 42 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 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 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 29 2 0 0 0 28 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 37 38 2 0 0 0 37 57 1 0 0 0 38 39 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC02607218 > 3_S_30_2_5_4 > 5_R_7_22_3_6 > 20.627 > 8.3375e-05 > 1 > 3_S_30_2_5_4 > 5_R_7_22_3_6 $$$$ ZINC02612611 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -16.2163 5.2629 5.3367 C 0 0 0 0 0 0 -14.8258 5.1773 5.9310 C 0 0 0 0 0 0 -14.6040 4.4419 7.1106 C 0 0 0 0 0 0 -13.3124 4.3642 7.6631 C 0 0 0 0 0 0 -12.2218 5.0153 7.0383 C 0 0 0 0 0 0 -12.4506 5.7668 5.8586 C 0 0 0 0 0 0 -13.7489 5.8403 5.3114 C 0 0 0 0 0 0 -11.3143 6.4923 5.1572 C 0 0 0 0 0 0 -10.9047 4.9872 7.5736 N 0 0 0 0 0 0 -10.3260 4.0763 8.3758 C 0 0 0 0 0 0 -10.8855 3.0588 8.7826 O 0 0 0 0 0 0 -8.8621 4.3598 8.7779 C 0 0 1 0 0 0 -8.7746 5.4160 9.0422 H 0 0 0 0 0 0 -8.4166 3.5422 10.0027 C 0 0 0 0 0 0 -7.9791 4.0383 7.7017 O 0 0 0 0 0 0 -7.8006 4.8773 6.6590 C 0 0 0 0 0 0 -8.3593 5.9732 6.5692 O 0 0 0 0 0 0 -6.8721 4.3395 5.6244 C 0 0 0 0 0 0 -6.2494 3.0619 5.7685 C 0 0 0 0 0 0 -5.3712 2.5569 4.7786 C 0 0 0 0 0 0 -5.1449 3.3673 3.6555 C 0 0 0 0 0 0 -5.7374 4.5899 3.5054 C 0 0 0 0 0 0 -6.6107 5.1228 4.4678 C 0 0 0 0 0 0 -5.2726 5.1558 2.2152 C 0 0 0 0 0 0 -5.5977 6.2693 1.8079 O 0 0 0 0 0 0 -4.4386 4.2305 1.6627 N 0 0 0 0 0 0 -4.3009 3.1378 2.4594 C 0 0 0 0 0 0 -3.6417 2.1183 2.2579 O 0 0 0 0 0 0 -3.6884 4.3425 0.3943 C 0 0 0 0 0 0 -4.2210 5.3646 -0.6149 C 0 0 0 0 0 0 -5.3365 5.0276 -1.4136 C 0 0 0 0 0 0 -5.8544 5.9498 -2.3435 C 0 0 0 0 0 0 -5.2623 7.2192 -2.4810 C 0 0 0 0 0 0 -4.1533 7.5658 -1.6867 C 0 0 0 0 0 0 -3.6351 6.6440 -0.7567 C 0 0 0 0 0 0 -2.1711 4.4403 0.5891 C 0 0 0 0 0 0 -1.6144 5.1676 1.6675 C 0 0 0 0 0 0 -0.2174 5.2492 1.8255 C 0 0 0 0 0 0 0.6345 4.6090 0.9060 C 0 0 0 0 0 0 0.0886 3.8913 -0.1748 C 0 0 0 0 0 0 -1.3083 3.8100 -0.3336 C 0 0 0 0 0 0 -16.8027 4.3784 5.5872 H 0 0 0 0 0 0 -16.7362 6.1404 5.7214 H 0 0 0 0 0 0 -16.1706 5.3382 4.2499 H 0 0 0 0 0 0 -15.4222 3.9351 7.6013 H 0 0 0 0 0 0 -13.1825 3.8023 8.5758 H 0 0 0 0 0 0 -13.9228 6.4087 4.4091 H 0 0 0 0 0 0 -10.5505 5.7827 4.8379 H 0 0 0 0 0 0 -11.6655 7.0223 4.2716 H 0 0 0 0 0 0 -10.8557 7.2246 5.8221 H 0 0 0 0 0 0 -10.2782 5.7023 7.2276 H 0 0 0 0 0 0 -7.4001 3.8007 10.2980 H 0 0 0 0 0 0 -9.0690 3.7276 10.8567 H 0 0 0 0 0 0 -8.4418 2.4718 9.7943 H 0 0 0 0 0 0 -6.4408 2.4532 6.6414 H 0 0 0 0 0 0 -4.8947 1.5910 4.8766 H 0 0 0 0 0 0 -7.0619 6.0952 4.3206 H 0 0 0 0 0 0 -3.8393 3.3807 -0.1014 H 0 0 0 0 0 0 -5.8029 4.0583 -1.3156 H 0 0 0 0 0 0 -6.7082 5.6848 -2.9501 H 0 0 0 0 0 0 -5.6604 7.9284 -3.1922 H 0 0 0 0 0 0 -3.7006 8.5415 -1.7868 H 0 0 0 0 0 0 -2.7882 6.9320 -0.1516 H 0 0 0 0 0 0 -2.2518 5.6786 2.3736 H 0 0 0 0 0 0 0.2018 5.8067 2.6507 H 0 0 0 0 0 0 1.7064 4.6719 1.0267 H 0 0 0 0 0 0 0.7415 3.4036 -0.8842 H 0 0 0 0 0 0 -1.7164 3.2608 -1.1700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 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 47 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 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 14 1 0 0 0 12 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 54 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 55 1 0 0 0 20 21 1 0 0 0 20 56 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 57 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC02612611 > 12_R_15_10_14_13 > 7.34472 > 0.000111851 > 1 > 12_R_15_10_14_13 $$$$ ZINC02615153 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.5285 -1.3259 -1.6859 C 0 0 0 0 0 0 -2.6688 -1.3689 -0.6537 C 0 0 0 0 0 0 -1.1442 -1.2181 -0.8503 C 0 0 1 0 0 0 -0.9866 -0.5206 -1.6743 H 0 0 0 0 0 0 -0.3807 -0.6435 0.3833 C 0 0 2 0 0 0 0.6271 -1.0597 0.4225 H 0 0 0 0 0 0 -1.0407 -1.0283 1.6154 N 0 0 0 0 0 0 -2.3168 -1.3862 1.7737 C 0 0 0 0 0 0 -2.6706 -1.6240 3.0284 N 0 0 0 0 0 0 -1.4579 -1.3710 3.6014 C 0 0 0 0 0 0 -0.4362 -1.0259 2.8287 N 0 0 0 0 0 0 -1.2333 -1.5447 5.3382 S 0 0 0 0 0 0 -2.9068 -1.6767 6.0178 C 0 0 0 0 0 0 -2.8413 -1.7960 7.5286 C 0 0 0 0 0 0 -2.8504 -3.0662 8.1424 C 0 0 0 0 0 0 -2.7872 -3.1742 9.5456 C 0 0 0 0 0 0 -2.7113 -2.0130 10.3392 C 0 0 0 0 0 0 -2.6950 -0.7437 9.7290 C 0 0 0 0 0 0 -2.7586 -0.6354 8.3261 C 0 0 0 0 0 0 -3.1316 -1.4822 0.6555 N 0 0 0 0 0 0 -0.2292 0.8725 0.2882 C 0 0 0 0 0 0 -1.3665 1.7064 0.1940 C 0 0 0 0 0 0 -1.2182 3.1013 0.0659 C 0 0 0 0 0 0 0.0648 3.6877 0.0306 C 0 0 0 0 0 0 1.1991 2.8541 0.1386 C 0 0 0 0 0 0 1.0557 1.4576 0.2669 C 0 0 0 0 0 0 0.2197 5.1773 -0.1250 C 0 0 0 0 0 0 1.3735 5.6612 -0.1639 O 0 0 0 0 0 0 -0.5529 -2.5520 -1.3393 C 0 0 0 0 0 0 0.0421 -3.3247 -0.5858 O 0 0 0 0 0 0 -0.7815 -2.7679 -2.6496 O 0 0 0 0 0 0 -0.3261 -3.9584 -3.2740 C 0 0 0 0 0 0 1.0852 -3.7443 -3.8539 C 0 0 0 0 0 0 1.5590 -4.9815 -4.6342 C 0 0 0 0 0 0 0.5591 -5.3616 -5.7391 C 0 0 0 0 0 0 -0.8528 -5.5678 -5.1651 C 0 0 0 0 0 0 -1.3232 -4.3290 -4.3851 C 0 0 0 0 0 0 -3.1716 -1.2062 -2.6998 H 0 0 0 0 0 0 -4.5970 -1.3997 -1.5456 H 0 0 0 0 0 0 -3.4830 -0.7959 5.7324 H 0 0 0 0 0 0 -3.4077 -2.5443 5.5873 H 0 0 0 0 0 0 -2.8994 -3.9598 7.5372 H 0 0 0 0 0 0 -2.7918 -4.1484 10.0122 H 0 0 0 0 0 0 -2.6586 -2.0954 11.4149 H 0 0 0 0 0 0 -2.6281 0.1481 10.3350 H 0 0 0 0 0 0 -2.7353 0.3401 7.8610 H 0 0 0 0 0 0 -4.1091 -1.6495 0.8368 H 0 0 0 0 0 0 -2.3610 1.2881 0.2092 H 0 0 0 0 0 0 -2.0861 3.7407 -0.0135 H 0 0 0 0 0 0 2.1811 3.3053 0.1170 H 0 0 0 0 0 0 1.9417 0.8457 0.3446 H 0 0 0 0 0 0 -0.3004 -4.7785 -2.5541 H 0 0 0 0 0 0 1.0849 -2.8737 -4.5112 H 0 0 0 0 0 0 1.7886 -3.5237 -3.0499 H 0 0 0 0 0 0 1.6821 -5.8191 -3.9462 H 0 0 0 0 0 0 2.5414 -4.7921 -5.0683 H 0 0 0 0 0 0 0.8916 -6.2681 -6.2465 H 0 0 0 0 0 0 0.5356 -4.5767 -6.4967 H 0 0 0 0 0 0 -0.8565 -6.4365 -4.5052 H 0 0 0 0 0 0 -1.5542 -5.7885 -5.9704 H 0 0 0 0 0 0 -2.3071 -4.5129 -3.9522 H 0 0 0 0 0 0 -1.4391 -3.4877 -5.0699 H 0 0 0 0 0 0 -0.8113 5.8814 -0.2182 O 0 5 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 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 10 12 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 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 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 2 0 0 0 27 63 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02615153 > 3_R_29_2_5_4 > 5_S_7_21_3_6 > 22.4376 > 9.33767e-05 > 1 > 3_R_29_2_5_4 > 5_S_7_21_3_6 $$$$ ZINC02615159 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.1145 13.4690 1.1347 C 0 0 0 0 0 0 -0.4347 12.3865 0.4058 C 0 0 0 0 0 0 -0.9942 12.5047 -1.0253 C 0 0 1 0 0 0 -0.5585 13.3911 -1.4889 H 0 0 0 0 0 0 -0.6714 11.2988 -1.9602 C 0 0 2 0 0 0 -1.4740 11.1487 -2.6826 H 0 0 0 0 0 0 -0.6463 10.0710 -1.1755 N 0 0 0 0 0 0 -0.4308 9.9548 0.1387 C 0 0 0 0 0 0 -0.3918 8.7064 0.5842 N 0 0 0 0 0 0 -0.6261 8.0899 -0.6100 C 0 0 0 0 0 0 -0.7678 8.8255 -1.7032 N 0 0 0 0 0 0 -0.6931 6.3328 -0.7103 S 0 0 0 0 0 0 -0.5639 5.7582 1.0021 C 0 0 0 0 0 0 -0.6323 4.2433 1.0449 C 0 0 0 0 0 0 0.5499 3.4776 0.9672 C 0 0 0 0 0 0 0.4855 2.0709 1.0045 C 0 0 0 0 0 0 -0.7614 1.4252 1.1164 C 0 0 0 0 0 0 -1.9441 2.1868 1.1871 C 0 0 0 0 0 0 -1.8799 3.5935 1.1498 C 0 0 0 0 0 0 -0.2336 11.0990 0.8967 N 0 0 0 0 0 0 0.6317 11.5395 -2.7525 C 0 0 0 0 0 0 1.8488 11.0089 -2.2480 C 0 0 0 0 0 0 3.0628 11.1649 -2.9384 C 0 0 0 0 0 0 3.0873 11.8650 -4.1528 C 0 0 0 0 0 0 1.8988 12.4202 -4.6569 C 0 0 0 0 0 0 0.6651 12.2897 -3.9744 C 0 0 0 0 0 0 -0.5388 12.9787 -4.5882 C 0 0 0 0 0 0 -1.5569 13.2071 -3.9005 O 0 0 0 0 0 0 -2.5044 12.7845 -0.9590 C 0 0 0 0 0 0 -3.3336 11.8756 -0.8459 O 0 0 0 0 0 0 -2.7856 14.1021 -0.9598 O 0 0 0 0 0 0 -4.1196 14.5453 -1.1374 C 0 0 0 0 0 0 -4.4072 14.7206 -2.6408 C 0 0 0 0 0 0 -5.8051 15.3150 -2.8780 C 0 0 0 0 0 0 -5.9834 16.6418 -2.1209 C 0 0 0 0 0 0 -5.6920 16.4705 -0.6203 C 0 0 0 0 0 0 -4.2909 15.8791 -0.3906 C 0 0 0 0 0 0 0.2952 13.3925 2.1304 H 0 0 0 0 0 0 -0.2606 14.4621 0.7311 H 0 0 0 0 0 0 -1.3725 6.1922 1.5911 H 0 0 0 0 0 0 0.3742 6.1094 1.4330 H 0 0 0 0 0 0 1.5073 3.9691 0.8706 H 0 0 0 0 0 0 1.3927 1.4882 0.9409 H 0 0 0 0 0 0 -0.8112 0.3465 1.1401 H 0 0 0 0 0 0 -2.9020 1.6934 1.2634 H 0 0 0 0 0 0 -2.7901 4.1744 1.1933 H 0 0 0 0 0 0 0.0254 10.9592 1.8592 H 0 0 0 0 0 0 1.8695 10.4630 -1.3187 H 0 0 0 0 0 0 3.9720 10.7427 -2.5383 H 0 0 0 0 0 0 4.0111 11.9883 -4.6971 H 0 0 0 0 0 0 1.9264 12.9741 -5.5849 H 0 0 0 0 0 0 -4.8222 13.8242 -0.7164 H 0 0 0 0 0 0 -3.6469 15.3631 -3.0884 H 0 0 0 0 0 0 -4.3155 13.7608 -3.1528 H 0 0 0 0 0 0 -6.5612 14.5988 -2.5546 H 0 0 0 0 0 0 -5.9599 15.4677 -3.9466 H 0 0 0 0 0 0 -6.9957 17.0202 -2.2662 H 0 0 0 0 0 0 -5.3103 17.3908 -2.5414 H 0 0 0 0 0 0 -6.4408 15.8142 -0.1749 H 0 0 0 0 0 0 -5.7777 17.4311 -0.1118 H 0 0 0 0 0 0 -4.1166 15.7298 0.6751 H 0 0 0 0 0 0 -3.5341 16.5860 -0.7338 H 0 0 0 0 0 0 -0.4686 13.3503 -5.7810 O 0 5 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 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 10 12 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 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 27 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02615159 > 3_R_29_2_5_4 > 5_S_7_21_3_6 > 21.2693 > 0.000128681 > 1 > 3_R_29_2_5_4 > 5_S_7_21_3_6 $$$$ ZINC02615160 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.0010 1.2434 3.3195 C 0 0 0 0 0 0 1.3274 2.3723 3.0412 C 0 0 0 0 0 0 0.5693 2.5618 1.7128 C 0 0 2 0 0 0 1.1042 2.0149 0.9348 H 0 0 0 0 0 0 0.4497 4.0393 1.2280 C 0 0 1 0 0 0 -0.4787 4.1872 0.6758 H 0 0 0 0 0 0 0.3367 4.9204 2.3833 N 0 0 0 0 0 0 0.7448 4.6736 3.6321 C 0 0 0 0 0 0 0.5820 5.6831 4.4766 N 0 0 0 0 0 0 0.0139 6.5554 3.5948 C 0 0 0 0 0 0 -0.1477 6.1882 2.3318 N 0 0 0 0 0 0 -0.4581 8.1706 4.1145 S 0 0 0 0 0 0 -0.1656 8.1943 5.9015 C 0 0 0 0 0 0 -0.5604 9.5438 6.4713 C 0 0 0 0 0 0 0.3905 10.5820 6.5591 C 0 0 0 0 0 0 0.0227 11.8356 7.0861 C 0 0 0 0 0 0 -1.2977 12.0561 7.5239 C 0 0 0 0 0 0 -2.2513 11.0237 7.4310 C 0 0 0 0 0 0 -1.8837 9.7700 6.9041 C 0 0 0 0 0 0 1.3192 3.4465 3.9272 N 0 0 0 0 0 0 1.6166 4.4154 0.2896 C 0 0 0 0 0 0 2.7539 5.0670 0.8370 C 0 0 0 0 0 0 3.8342 5.4647 0.0310 C 0 0 0 0 0 0 3.8032 5.2121 -1.3477 C 0 0 0 0 0 0 2.6990 4.5457 -1.9057 C 0 0 0 0 0 0 1.6041 4.1219 -1.1141 C 0 0 0 0 0 0 0.4958 3.3637 -1.8196 C 0 0 0 0 0 0 -0.3115 2.6688 -1.1663 O 0 0 0 0 0 0 -0.8062 1.8825 1.8112 C 0 0 0 0 0 0 -1.7842 2.4542 2.3044 O 0 0 0 0 0 0 -0.7836 0.6064 1.3798 O 0 0 0 0 0 0 -1.9959 -0.0987 1.1783 C 0 0 0 0 0 0 -1.7350 -1.5937 1.4299 C 0 0 0 0 0 0 -2.9878 -2.4355 1.1344 C 0 0 0 0 0 0 -3.4887 -2.2011 -0.3010 C 0 0 0 0 0 0 -3.7432 -0.7074 -0.5651 C 0 0 0 0 0 0 -2.4929 0.1340 -0.2614 C 0 0 0 0 0 0 2.0116 0.4250 2.6121 H 0 0 0 0 0 0 2.5493 1.1118 4.2400 H 0 0 0 0 0 0 -0.7435 7.3987 6.3730 H 0 0 0 0 0 0 0.8870 7.9904 6.0998 H 0 0 0 0 0 0 1.4017 10.4200 6.2144 H 0 0 0 0 0 0 0.7529 12.6292 7.1480 H 0 0 0 0 0 0 -1.5810 13.0188 7.9234 H 0 0 0 0 0 0 -3.2668 11.1937 7.7575 H 0 0 0 0 0 0 -2.6206 8.9837 6.8243 H 0 0 0 0 0 0 1.7030 3.3427 4.8518 H 0 0 0 0 0 0 2.8131 5.2801 1.8920 H 0 0 0 0 0 0 4.6820 5.9676 0.4705 H 0 0 0 0 0 0 4.6230 5.5165 -1.9803 H 0 0 0 0 0 0 2.6881 4.3378 -2.9666 H 0 0 0 0 0 0 -2.7575 0.2395 1.8829 H 0 0 0 0 0 0 -0.9111 -1.9287 0.7981 H 0 0 0 0 0 0 -1.4167 -1.7436 2.4616 H 0 0 0 0 0 0 -3.7751 -2.1763 1.8435 H 0 0 0 0 0 0 -2.7689 -3.4928 1.2849 H 0 0 0 0 0 0 -4.4012 -2.7711 -0.4782 H 0 0 0 0 0 0 -2.7492 -2.5727 -1.0121 H 0 0 0 0 0 0 -4.5719 -0.3575 0.0513 H 0 0 0 0 0 0 -4.0425 -0.5544 -1.6025 H 0 0 0 0 0 0 -2.7064 1.1933 -0.4158 H 0 0 0 0 0 0 -1.6980 -0.1088 -0.9687 H 0 0 0 0 0 0 0.4396 3.4161 -3.0685 O 0 5 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 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 10 12 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 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 27 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02615160 > 3_S_29_2_5_4 > 5_R_7_21_3_6 > 21.2693 > 9.0351e-05 > 1 > 3_S_29_2_5_4 > 5_R_7_21_3_6 $$$$ ZINC02615295 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -8.7281 -2.1236 -1.2017 C 0 0 0 0 0 0 -7.9242 -1.5367 -0.2986 C 0 0 0 0 0 0 -8.3709 -1.2921 1.1594 C 0 0 1 0 0 0 -9.0202 -2.1204 1.4472 H 0 0 0 0 0 0 -7.2083 -1.2440 2.1991 C 0 0 2 0 0 0 -7.4639 -0.5584 3.0085 H 0 0 0 0 0 0 -5.9972 -0.7329 1.5871 N 0 0 0 0 0 0 -5.6880 -0.7185 0.2886 C 0 0 0 0 0 0 -4.4874 -0.2299 0.0137 N 0 0 0 0 0 0 -4.1115 0.0396 1.2974 C 0 0 0 0 0 0 -4.9582 -0.2142 2.2867 N 0 0 0 0 0 0 -2.5565 0.7913 1.6390 S 0 0 0 0 0 0 -1.7622 1.0093 0.0203 C 0 0 0 0 0 0 -0.4308 1.7303 0.1649 C 0 0 0 0 0 0 -0.3723 2.9865 0.8082 C 0 0 0 0 0 0 0.8565 3.6620 0.9421 C 0 0 0 0 0 0 2.0347 3.0870 0.4283 C 0 0 0 0 0 0 1.9804 1.8382 -0.2208 C 0 0 0 0 0 0 0.7530 1.1613 -0.3551 C 0 0 0 0 0 0 0.7209 -0.0318 -0.9950 F 0 0 0 0 0 0 -6.6174 -1.1847 -0.6289 N 0 0 0 0 0 0 -6.9768 -2.6109 2.8374 C 0 0 0 0 0 0 -6.6406 -3.7303 2.0430 C 0 0 0 0 0 0 -6.4772 -4.9989 2.6334 C 0 0 0 0 0 0 -6.6450 -5.1718 4.0240 C 0 0 0 0 0 0 -6.9649 -4.0489 4.8173 C 0 0 0 0 0 0 -7.1296 -2.7777 4.2311 C 0 0 0 0 0 0 -6.4919 -6.5332 4.6489 C 0 0 0 0 0 0 -6.6579 -6.6499 5.8841 O 0 0 0 0 0 0 -9.2677 -0.0432 1.2208 C 0 0 0 0 0 0 -8.8487 1.0509 1.6037 O 0 0 0 0 0 0 -10.5224 -0.2880 0.7949 O 0 0 0 0 0 0 -11.4882 0.7516 0.7618 C 0 0 0 0 0 0 -12.2612 0.7970 2.0938 C 0 0 0 0 0 0 -13.3902 1.8398 2.0459 C 0 0 0 0 0 0 -14.3396 1.5811 0.8641 C 0 0 0 0 0 0 -13.5702 1.5266 -0.4664 C 0 0 0 0 0 0 -12.4418 0.4832 -0.4149 C 0 0 0 0 0 0 -9.7323 -2.4253 -0.9365 H 0 0 0 0 0 0 -8.4050 -2.3230 -2.2130 H 0 0 0 0 0 0 -2.4179 1.5899 -0.6287 H 0 0 0 0 0 0 -1.6358 0.0300 -0.4422 H 0 0 0 0 0 0 -1.2730 3.4291 1.2094 H 0 0 0 0 0 0 0.8938 4.6187 1.4433 H 0 0 0 0 0 0 2.9788 3.6013 0.5325 H 0 0 0 0 0 0 2.8797 1.3924 -0.6186 H 0 0 0 0 0 0 -6.2954 -1.2596 -1.5814 H 0 0 0 0 0 0 -6.5163 -3.6325 0.9755 H 0 0 0 0 0 0 -6.2285 -5.8586 2.0274 H 0 0 0 0 0 0 -7.0874 -4.1818 5.8830 H 0 0 0 0 0 0 -7.3797 -1.9389 4.8630 H 0 0 0 0 0 0 -11.0032 1.7148 0.5925 H 0 0 0 0 0 0 -12.6795 -0.1870 2.3103 H 0 0 0 0 0 0 -11.5791 1.0293 2.9126 H 0 0 0 0 0 0 -12.9586 2.8379 1.9587 H 0 0 0 0 0 0 -13.9477 1.8257 2.9831 H 0 0 0 0 0 0 -15.1027 2.3593 0.8222 H 0 0 0 0 0 0 -14.8692 0.6398 1.0199 H 0 0 0 0 0 0 -13.1483 2.5084 -0.6860 H 0 0 0 0 0 0 -14.2540 1.2943 -1.2835 H 0 0 0 0 0 0 -11.8839 0.4913 -1.3518 H 0 0 0 0 0 0 -12.8709 -0.5153 -0.3193 H 0 0 0 0 0 0 -6.2131 -7.5049 3.9104 O 0 5 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 11 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 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 41 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 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 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 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC02615295 > 3_R_30_2_5_4 > 5_S_7_22_3_6 > 22.7272 > 6.35052e-05 > 1 > 3_R_30_2_5_4 > 5_S_7_22_3_6 $$$$ ZINC02617217 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -0.9662 -6.2840 -2.2578 C 0 0 0 0 0 0 -1.6684 -5.1802 -3.0720 C 0 0 1 0 0 0 -1.2990 -5.2256 -4.0968 H 0 0 0 0 0 0 -3.1799 -5.4423 -3.1876 C 0 0 0 0 0 0 -3.5842 -6.5935 -3.3370 O 0 0 0 0 0 0 -3.9774 -4.3609 -3.1353 N 0 0 0 0 0 0 -5.3923 -4.2559 -3.2194 C 0 0 0 0 0 0 -5.9287 -2.9656 -3.4180 C 0 0 0 0 0 0 -7.3212 -2.7735 -3.5001 C 0 0 0 0 0 0 -8.1966 -3.8689 -3.3826 C 0 0 0 0 0 0 -7.6692 -5.1588 -3.1663 C 0 0 0 0 0 0 -6.2769 -5.3537 -3.0851 C 0 0 0 0 0 0 -9.5493 -3.6562 -3.4586 O 0 0 0 0 0 0 -10.2590 -4.3757 -4.3858 C 0 0 0 0 0 0 -9.9282 -4.3264 -5.7575 C 0 0 0 0 0 0 -10.6748 -5.0693 -6.6930 C 0 0 0 0 0 0 -11.7584 -5.8593 -6.2617 C 0 0 0 0 0 0 -12.0959 -5.9041 -4.8948 C 0 0 0 0 0 0 -11.3483 -5.1613 -3.9599 C 0 0 0 0 0 0 -1.2691 -3.5251 -2.3955 S 0 0 0 0 0 0 0.3982 -3.3961 -2.9502 C 0 0 0 0 0 0 0.7776 -3.6491 -4.2017 N 0 0 0 0 0 0 2.1372 -3.4479 -4.2178 N 0 0 0 0 0 0 2.4688 -3.0732 -2.9784 C 0 0 0 0 0 0 1.4086 -3.0211 -2.1423 N 0 0 0 0 0 0 1.3712 -2.6883 -0.7253 C 0 0 0 0 0 0 1.6364 -3.9145 0.1293 C 0 0 0 0 0 0 0.5518 -4.7059 0.5911 C 0 0 0 0 0 0 0.7811 -5.8629 1.3698 C 0 0 0 0 0 0 2.1107 -6.1955 1.6714 C 0 0 0 0 0 0 3.1669 -5.4257 1.2313 C 0 0 0 0 0 0 2.9669 -4.2721 0.4575 C 0 0 0 0 0 0 4.3346 -5.9669 1.6606 O 0 0 0 0 0 0 3.9800 -7.1139 2.3903 C 0 0 0 0 0 0 2.5814 -7.2446 2.3915 O 0 0 0 0 0 0 3.8456 -2.7794 -2.6028 C 0 0 0 0 0 0 4.2185 -1.4802 -2.1966 C 0 0 0 0 0 0 5.5483 -1.2131 -1.8154 C 0 0 0 0 0 0 6.5093 -2.2425 -1.8441 C 0 0 0 0 0 0 6.1431 -3.5373 -2.2605 C 0 0 0 0 0 0 4.8140 -3.8040 -2.6433 C 0 0 0 0 0 0 -1.3319 -6.3123 -1.2313 H 0 0 0 0 0 0 -1.1389 -7.2687 -2.6945 H 0 0 0 0 0 0 0.1130 -6.1353 -2.2263 H 0 0 0 0 0 0 -3.4695 -3.4938 -3.0403 H 0 0 0 0 0 0 -5.2776 -2.1092 -3.5144 H 0 0 0 0 0 0 -7.7230 -1.7832 -3.6553 H 0 0 0 0 0 0 -8.3339 -6.0039 -3.0631 H 0 0 0 0 0 0 -5.9162 -6.3561 -2.9118 H 0 0 0 0 0 0 -9.0982 -3.7208 -6.0908 H 0 0 0 0 0 0 -10.4154 -5.0324 -7.7411 H 0 0 0 0 0 0 -12.3311 -6.4294 -6.9792 H 0 0 0 0 0 0 -12.9282 -6.5074 -4.5627 H 0 0 0 0 0 0 -11.6071 -5.1939 -2.9118 H 0 0 0 0 0 0 0.4013 -2.2565 -0.4770 H 0 0 0 0 0 0 2.1096 -1.9174 -0.5089 H 0 0 0 0 0 0 -0.4641 -4.4322 0.3454 H 0 0 0 0 0 0 -0.0362 -6.4747 1.7222 H 0 0 0 0 0 0 3.8123 -3.6874 0.1254 H 0 0 0 0 0 0 4.3396 -7.0212 3.4157 H 0 0 0 0 0 0 4.4289 -7.9944 1.9289 H 0 0 0 0 0 0 3.4858 -0.6864 -2.1820 H 0 0 0 0 0 0 5.8333 -0.2180 -1.5048 H 0 0 0 0 0 0 7.5299 -2.0380 -1.5531 H 0 0 0 0 0 0 6.8813 -4.3261 -2.2885 H 0 0 0 0 0 0 4.5316 -4.7971 -2.9638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 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 23 24 2 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC02617217 > 2_S_20_4_1_3 > 20.4693 > 0.000130502 > 1 > 2_S_20_4_1_3 $$$$ ZINC02631301 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -6.1591 10.7958 0.6987 C 0 0 0 0 0 0 -5.4808 9.5636 0.1369 C 0 0 0 0 0 0 -4.5881 9.6856 -0.9495 C 0 0 0 0 0 0 -3.9546 8.5415 -1.4736 C 0 0 0 0 0 0 -4.2155 7.2791 -0.9082 C 0 0 0 0 0 0 -5.1049 7.1490 0.1757 C 0 0 0 0 0 0 -5.7414 8.2938 0.6962 C 0 0 0 0 0 0 -3.3584 5.8376 -1.5394 S 0 0 0 0 0 0 -3.6949 5.6580 -2.9577 O 0 0 0 0 0 0 -3.5075 4.7330 -0.5811 O 0 0 0 0 0 0 -1.7161 6.3160 -1.4881 N 0 0 1 0 0 0 -1.1000 6.5577 -0.1810 C 0 0 1 0 0 0 -1.7640 6.1773 0.5979 H 0 0 0 0 0 0 0.2339 5.7971 -0.0736 C 0 0 0 0 0 0 0.0622 4.2747 0.0490 C 0 0 0 0 0 0 1.6754 3.4423 0.1337 S 0 0 0 0 0 0 1.1388 1.7634 0.2826 C 0 0 0 0 0 0 -0.1265 1.3741 0.4561 N 0 0 0 0 0 0 -0.0984 -0.0130 0.5002 N 0 0 0 0 0 0 1.1836 -0.3792 0.3611 C 0 0 0 0 0 0 1.9666 0.7088 0.2230 N 0 0 0 0 0 0 3.3627 0.7396 0.0106 C 0 0 0 0 0 0 3.9074 0.2075 -1.1754 C 0 0 0 0 0 0 5.2998 0.2199 -1.3766 C 0 0 0 0 0 0 6.1587 0.7638 -0.3983 C 0 0 0 0 0 0 5.6141 1.3004 0.7932 C 0 0 0 0 0 0 4.2176 1.2840 0.9917 C 0 0 0 0 0 0 6.5106 1.8971 1.8635 C 0 0 0 0 0 0 7.6570 0.7657 -0.6428 C 0 0 0 0 0 0 1.6091 -1.7804 0.3527 C 0 0 0 0 0 0 2.7688 -2.2005 1.0428 C 0 0 0 0 0 0 3.1663 -3.5518 1.0119 C 0 0 0 0 0 0 2.4042 -4.4942 0.2953 C 0 0 0 0 0 0 1.2429 -4.0854 -0.3879 C 0 0 0 0 0 0 0.8472 -2.7336 -0.3577 C 0 0 0 0 0 0 -0.9160 8.0482 0.0603 C 0 0 0 0 0 0 -0.2664 8.8533 -0.9007 C 0 0 0 0 0 0 -0.1146 10.2365 -0.6832 C 0 0 0 0 0 0 -0.6121 10.8225 0.4964 C 0 0 0 0 0 0 -1.2608 10.0245 1.4582 C 0 0 0 0 0 0 -1.4111 8.6410 1.2417 C 0 0 0 0 0 0 -7.0587 11.0238 0.1266 H 0 0 0 0 0 0 -6.4430 10.6472 1.7409 H 0 0 0 0 0 0 -5.4938 11.6586 0.6520 H 0 0 0 0 0 0 -4.3786 10.6541 -1.3805 H 0 0 0 0 0 0 -3.2563 8.6214 -2.2939 H 0 0 0 0 0 0 -5.2902 6.1739 0.6023 H 0 0 0 0 0 0 -6.4252 8.1918 1.5267 H 0 0 0 0 0 0 -1.1741 5.6795 -2.0668 H 0 0 0 0 0 0 0.7611 6.1435 0.8167 H 0 0 0 0 0 0 0.8804 6.0434 -0.9168 H 0 0 0 0 0 0 -0.4937 3.8789 -0.8020 H 0 0 0 0 0 0 -0.5149 4.0346 0.9432 H 0 0 0 0 0 0 3.2617 -0.2158 -1.9315 H 0 0 0 0 0 0 5.7038 -0.1927 -2.2898 H 0 0 0 0 0 0 3.7960 1.6924 1.8992 H 0 0 0 0 0 0 7.0819 2.7333 1.4599 H 0 0 0 0 0 0 5.9309 2.2678 2.7093 H 0 0 0 0 0 0 7.2084 1.1485 2.2391 H 0 0 0 0 0 0 8.0421 1.7856 -0.6455 H 0 0 0 0 0 0 8.1721 0.2015 0.1349 H 0 0 0 0 0 0 7.9052 0.3131 -1.6031 H 0 0 0 0 0 0 3.3576 -1.4889 1.6026 H 0 0 0 0 0 0 4.0549 -3.8651 1.5406 H 0 0 0 0 0 0 2.7074 -5.5312 0.2733 H 0 0 0 0 0 0 0.6531 -4.8078 -0.9337 H 0 0 0 0 0 0 -0.0469 -2.4234 -0.8804 H 0 0 0 0 0 0 0.1082 8.4103 -1.8121 H 0 0 0 0 0 0 0.3807 10.8480 -1.4234 H 0 0 0 0 0 0 -0.4980 11.8839 0.6625 H 0 0 0 0 0 0 -1.6468 10.4741 2.3616 H 0 0 0 0 0 0 -1.9183 8.0410 1.9833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 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 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 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 20 30 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 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 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 M END > ZINC02631301 > 12_S_11_36_14_13 > 11.9767 > 8.95657e-05 > 1 > 11_R_8_12_49 > 12_S_11_36_14_13 $$$$ ZINC02632186 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.2312 -4.2887 -4.8090 C 0 0 0 0 0 0 -3.0357 -2.7746 -4.7300 C 0 0 0 0 0 0 -2.3431 -2.4795 -3.5299 O 0 0 0 0 0 0 -2.0834 -1.0968 -3.3657 C 0 0 0 0 0 0 -1.3849 -0.9034 -2.0164 C 0 0 0 0 0 0 -1.1377 0.5822 -1.6802 C 0 0 0 0 0 0 -0.5638 0.7622 -0.3235 N 0 0 0 0 0 0 0.7912 0.8263 -0.2035 C 0 0 0 0 0 0 1.5701 0.7081 -1.1536 O 0 0 0 0 0 0 1.3275 1.0667 1.1762 C 0 0 0 0 0 0 2.7134 1.1877 1.4187 C 0 0 0 0 0 0 3.1820 1.4169 2.7270 C 0 0 0 0 0 0 2.2664 1.5247 3.7915 C 0 0 0 0 0 0 0.8843 1.4030 3.5490 C 0 0 0 0 0 0 0.4095 1.1736 2.2414 C 0 0 0 0 0 0 -0.9656 1.0503 2.0257 N 0 0 0 0 0 0 -1.4141 0.8513 0.8223 C 0 0 0 0 0 0 -3.1964 0.6350 0.4596 S 0 0 0 0 0 0 -3.9210 0.6882 2.1300 C 0 0 0 0 0 0 -5.4275 0.4328 2.1620 C 0 0 0 0 0 0 -6.0929 0.9174 3.0733 O 0 0 0 0 0 0 -5.9298 -0.3267 1.1712 N 0 0 0 0 0 0 -7.2724 -0.7147 0.9136 C 0 0 0 0 0 0 -8.2952 -0.7108 1.8923 C 0 0 0 0 0 0 -9.5982 -1.1273 1.5571 C 0 0 0 0 0 0 -9.8897 -1.5588 0.2493 C 0 0 0 0 0 0 -8.8773 -1.5834 -0.7279 C 0 0 0 0 0 0 -7.5734 -1.1585 -0.3919 C 0 0 0 0 0 0 -9.1841 -2.0018 -1.9983 O 0 0 0 0 0 0 -8.3973 -2.9736 -2.5618 C 0 0 0 0 0 0 -8.2497 -4.2366 -1.9488 C 0 0 0 0 0 0 -7.4408 -5.2229 -2.5466 C 0 0 0 0 0 0 -6.7821 -4.9522 -3.7618 C 0 0 0 0 0 0 -6.9324 -3.6950 -4.3789 C 0 0 0 0 0 0 -7.7407 -2.7088 -3.7801 C 0 0 0 0 0 0 -3.7790 -4.5672 -5.7091 H 0 0 0 0 0 0 -2.2709 -4.8045 -4.8260 H 0 0 0 0 0 0 -3.7900 -4.6531 -3.9471 H 0 0 0 0 0 0 -4.0038 -2.2712 -4.7411 H 0 0 0 0 0 0 -2.4679 -2.4247 -5.5936 H 0 0 0 0 0 0 -3.0200 -0.5370 -3.3874 H 0 0 0 0 0 0 -1.4544 -0.7277 -4.1775 H 0 0 0 0 0 0 -0.4357 -1.4415 -2.0247 H 0 0 0 0 0 0 -1.9908 -1.3742 -1.2426 H 0 0 0 0 0 0 -2.0402 1.1753 -1.8223 H 0 0 0 0 0 0 -0.4708 0.9966 -2.4390 H 0 0 0 0 0 0 3.4164 1.1054 0.6014 H 0 0 0 0 0 0 4.2424 1.5098 2.9127 H 0 0 0 0 0 0 2.6238 1.7005 4.7957 H 0 0 0 0 0 0 0.1885 1.4859 4.3717 H 0 0 0 0 0 0 -3.4355 -0.0578 2.7597 H 0 0 0 0 0 0 -3.7168 1.6629 2.5747 H 0 0 0 0 0 0 -5.2570 -0.5950 0.4696 H 0 0 0 0 0 0 -8.1041 -0.3970 2.9079 H 0 0 0 0 0 0 -10.3752 -1.1155 2.3074 H 0 0 0 0 0 0 -10.8907 -1.8751 -0.0063 H 0 0 0 0 0 0 -6.8070 -1.1741 -1.1528 H 0 0 0 0 0 0 -8.7576 -4.4472 -1.0188 H 0 0 0 0 0 0 -7.3289 -6.1878 -2.0737 H 0 0 0 0 0 0 -6.1641 -5.7103 -4.2214 H 0 0 0 0 0 0 -6.4308 -3.4881 -5.3130 H 0 0 0 0 0 0 -7.8610 -1.7459 -4.2545 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 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 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02632186 > 11.3051 > 0.000123527 > 1 $$$$ ZINC02635536 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.7565 -9.5934 0.7988 C 0 0 0 0 0 0 2.3361 -9.1321 0.7173 C 0 0 0 0 0 0 1.8356 -7.8662 0.7872 C 0 0 0 0 0 0 0.4197 -7.9299 0.6614 C 0 0 0 0 0 0 0.0830 -9.2554 0.5064 C 0 0 0 0 0 0 1.2639 -10.0010 0.5496 N 0 0 0 0 0 0 1.3812 -11.4540 0.4424 C 0 0 0 0 0 0 1.5918 -11.9312 -1.0071 C 0 0 1 0 0 0 2.4730 -11.4362 -1.4182 H 0 0 0 0 0 0 1.7858 -13.4564 -1.0901 C 0 0 0 0 0 0 2.0766 -13.8340 -2.4312 O 0 0 0 0 0 0 1.2580 -13.2562 -3.3743 C 0 0 0 0 0 0 1.2351 -13.7879 -4.6781 C 0 0 0 0 0 0 0.3952 -13.2254 -5.6593 C 0 0 0 0 0 0 -0.4247 -12.1258 -5.3386 C 0 0 0 0 0 0 -0.3979 -11.5829 -4.0392 C 0 0 0 0 0 0 0.4481 -12.1342 -3.0584 C 0 0 0 0 0 0 0.4638 -11.5756 -1.8022 O 0 0 0 0 0 0 -1.2677 -9.8913 0.3171 C 0 0 0 0 0 0 -0.5644 -6.8133 0.6891 C 0 0 0 0 0 0 -1.7858 -6.9837 0.6545 O 0 0 0 0 0 0 0.0278 -5.4066 0.7900 C 0 0 0 0 0 0 -0.9931 -4.4285 0.6539 O 0 0 0 0 0 0 -0.7114 -3.1503 0.9246 C 0 0 0 0 0 0 0.3882 -2.7813 1.3372 O 0 0 0 0 0 0 -1.8864 -2.2538 0.7022 C 0 0 0 0 0 0 -3.1771 -2.7671 0.9869 C 0 0 0 0 0 0 -4.3300 -1.9777 0.8182 C 0 0 0 0 0 0 -4.2125 -0.6575 0.3528 C 0 0 0 0 0 0 -2.9423 -0.1344 0.0539 C 0 0 0 0 0 0 -1.7793 -0.9141 0.2260 C 0 0 0 0 0 0 -0.2413 -0.1669 -0.2508 S 0 0 0 0 0 0 0.4163 0.3905 1.3032 C 0 0 0 0 0 0 -0.4217 1.1078 2.1848 C 0 0 0 0 0 0 0.0660 1.5647 3.4236 C 0 0 0 0 0 0 1.4007 1.3130 3.7892 C 0 0 0 0 0 0 2.2469 0.6087 2.9114 C 0 0 0 0 0 0 1.7675 0.1467 1.6662 C 0 0 0 0 0 0 2.6953 -0.5667 0.7953 C 0 0 0 0 0 0 3.4399 -1.1307 0.1097 N 0 0 0 0 0 0 4.0317 -10.1847 -0.0742 H 0 0 0 0 0 0 4.4368 -8.7428 0.8450 H 0 0 0 0 0 0 3.9222 -10.1958 1.6919 H 0 0 0 0 0 0 2.4371 -6.9780 0.9198 H 0 0 0 0 0 0 2.2154 -11.7811 1.0619 H 0 0 0 0 0 0 0.5033 -11.9244 0.8828 H 0 0 0 0 0 0 2.6145 -13.7721 -0.4560 H 0 0 0 0 0 0 0.8950 -13.9826 -0.7435 H 0 0 0 0 0 0 1.8593 -14.6349 -4.9215 H 0 0 0 0 0 0 0.3784 -13.6400 -6.6568 H 0 0 0 0 0 0 -1.0710 -11.6948 -6.0895 H 0 0 0 0 0 0 -1.0190 -10.7341 -3.7932 H 0 0 0 0 0 0 -1.8382 -9.3594 -0.4443 H 0 0 0 0 0 0 -1.2209 -10.9274 -0.0088 H 0 0 0 0 0 0 -1.8409 -9.8566 1.2435 H 0 0 0 0 0 0 0.7766 -5.2682 0.0093 H 0 0 0 0 0 0 0.5259 -5.3099 1.7557 H 0 0 0 0 0 0 -3.2950 -3.7799 1.3477 H 0 0 0 0 0 0 -5.3042 -2.3887 1.0429 H 0 0 0 0 0 0 -5.0952 -0.0502 0.2141 H 0 0 0 0 0 0 -2.8582 0.8742 -0.3242 H 0 0 0 0 0 0 -1.4465 1.3130 1.9151 H 0 0 0 0 0 0 -0.5854 2.1090 4.0924 H 0 0 0 0 0 0 1.7770 1.6625 4.7403 H 0 0 0 0 0 0 3.2729 0.4225 3.1962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 44 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 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 40 3 0 0 0 M END > ZINC02635536 > 8_S_18_10_7_9 > 48.488 > 9.91356e-05 > 1 > 8_S_18_10_7_9 $$$$ ZINC02636379 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.6261 2.4680 -2.8867 C 0 0 0 0 0 0 3.4915 2.0626 -1.5328 O 0 0 0 0 0 0 2.3737 2.4768 -0.8415 C 0 0 0 0 0 0 1.1937 2.9334 -1.4864 C 0 0 0 0 0 0 0.0653 3.3475 -0.7454 C 0 0 0 0 0 0 -1.2674 3.8577 -1.0342 C 0 0 0 0 0 0 -2.0306 4.1647 -2.1847 C 0 0 0 0 0 0 -3.3463 4.6639 -2.0664 C 0 0 0 0 0 0 -3.9262 4.8668 -0.7959 C 0 0 0 0 0 0 -3.1911 4.5707 0.3682 C 0 0 0 0 0 0 -1.8843 4.0750 0.2315 C 0 0 0 0 0 0 -1.0123 3.7294 1.2432 O 0 0 0 0 0 0 0.1633 3.2863 0.6715 C 0 0 0 0 0 0 1.3126 2.8357 1.3363 C 0 0 0 0 0 0 2.4279 2.4142 0.5729 C 0 0 0 0 0 0 3.6470 1.9717 1.1599 N 0 0 0 0 0 0 3.8490 1.4517 2.3854 C 0 0 0 0 0 0 2.9525 1.2268 3.1973 O 0 0 0 0 0 0 5.2872 1.0934 2.7602 C 0 0 0 0 0 0 6.1558 2.1062 2.2814 O 0 0 0 0 0 0 7.4752 1.9222 2.3118 C 0 0 0 0 0 0 8.0497 0.9920 2.8778 O 0 0 0 0 0 0 8.1776 2.9921 1.4550 C 0 0 1 0 0 0 7.5560 3.8878 1.4186 H 0 0 0 0 0 0 9.5523 3.3444 2.0607 C 0 0 0 0 0 0 10.3321 4.3819 1.2701 C 0 0 0 0 0 0 11.4843 4.0058 0.5465 C 0 0 0 0 0 0 12.1930 4.9650 -0.2025 C 0 0 0 0 0 0 11.7543 6.3028 -0.2298 C 0 0 0 0 0 0 10.6073 6.6818 0.4937 C 0 0 0 0 0 0 9.8974 5.7238 1.2429 C 0 0 0 0 0 0 8.3767 2.5167 0.0848 N 0 0 0 0 0 0 7.4238 2.2017 -0.8016 C 0 0 0 0 0 0 6.2240 2.2446 -0.5376 O 0 0 0 0 0 0 7.8805 1.7152 -2.1185 C 0 0 0 0 0 0 7.2592 0.8885 -3.0183 C 0 0 0 0 0 0 8.0237 0.6722 -4.2037 C 0 0 0 0 0 0 9.2169 1.3477 -4.1977 C 0 0 0 0 0 0 9.4237 2.2707 -2.7323 S 0 0 0 0 0 0 4.6354 2.2447 -3.2302 H 0 0 0 0 0 0 2.9309 1.9306 -3.5323 H 0 0 0 0 0 0 3.4728 3.5419 -3.0024 H 0 0 0 0 0 0 1.1234 2.9714 -2.5615 H 0 0 0 0 0 0 -1.6000 4.0144 -3.1634 H 0 0 0 0 0 0 -3.9143 4.8923 -2.9569 H 0 0 0 0 0 0 -4.9336 5.2487 -0.7148 H 0 0 0 0 0 0 -3.6185 4.7193 1.3487 H 0 0 0 0 0 0 1.3191 2.8307 2.4153 H 0 0 0 0 0 0 4.4615 2.0189 0.5509 H 0 0 0 0 0 0 5.3771 0.9992 3.8438 H 0 0 0 0 0 0 5.5296 0.1255 2.3172 H 0 0 0 0 0 0 9.4164 3.7256 3.0741 H 0 0 0 0 0 0 10.1620 2.4450 2.1663 H 0 0 0 0 0 0 11.8325 2.9828 0.5611 H 0 0 0 0 0 0 13.0751 4.6754 -0.7551 H 0 0 0 0 0 0 12.2986 7.0388 -0.8039 H 0 0 0 0 0 0 10.2711 7.7085 0.4734 H 0 0 0 0 0 0 9.0164 6.0242 1.7919 H 0 0 0 0 0 0 9.3321 2.4487 -0.2273 H 0 0 0 0 0 0 6.2903 0.4381 -2.8557 H 0 0 0 0 0 0 7.6731 0.0397 -5.0071 H 0 0 0 0 0 0 9.9821 1.3665 -4.9613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 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 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 M END > ZINC02636379 > 23_R_32_21_25_24 > -18.1742 > 0.000103957 > 1 > 23_R_32_21_25_24 $$$$ ZINC02636380 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -7.8020 2.2888 2.7083 C 0 0 0 0 0 0 -7.8972 1.4102 1.5973 O 0 0 0 0 0 0 -8.8043 1.7162 0.6061 C 0 0 0 0 0 0 -9.8937 2.6051 0.8060 C 0 0 0 0 0 0 -10.8062 2.8932 -0.2323 C 0 0 0 0 0 0 -11.9942 3.7169 -0.4053 C 0 0 0 0 0 0 -12.7687 4.5949 0.3881 C 0 0 0 0 0 0 -13.9028 5.2431 -0.1487 C 0 0 0 0 0 0 -14.2859 5.0273 -1.4897 C 0 0 0 0 0 0 -13.5344 4.1589 -2.3048 C 0 0 0 0 0 0 -12.4100 3.5230 -1.7541 C 0 0 0 0 0 0 -11.5539 2.6453 -2.3867 O 0 0 0 0 0 0 -10.5862 2.2547 -1.4832 C 0 0 0 0 0 0 -9.5229 1.3689 -1.7091 C 0 0 0 0 0 0 -8.6271 1.0856 -0.6501 C 0 0 0 0 0 0 -7.5023 0.2251 -0.7950 N 0 0 0 0 0 0 -7.3139 -0.7686 -1.6840 C 0 0 0 0 0 0 -8.1531 -1.1258 -2.5096 O 0 0 0 0 0 0 -5.9782 -1.5099 -1.6252 C 0 0 0 0 0 0 -4.9391 -0.5732 -1.3971 O 0 0 0 0 0 0 -3.7092 -0.9983 -1.1103 C 0 0 0 0 0 0 -3.3279 -2.1670 -1.1781 O 0 0 0 0 0 0 -2.8538 0.1719 -0.5896 C 0 0 2 0 0 0 -3.2364 1.1070 -1.0008 H 0 0 0 0 0 0 -1.3815 -0.0120 -1.0134 C 0 0 0 0 0 0 -0.4530 1.0882 -0.5266 C 0 0 0 0 0 0 0.4936 0.8230 0.4864 C 0 0 0 0 0 0 1.3385 1.8496 0.9505 C 0 0 0 0 0 0 1.2420 3.1435 0.4035 C 0 0 0 0 0 0 0.3010 3.4105 -0.6096 C 0 0 0 0 0 0 -0.5447 2.3850 -1.0746 C 0 0 0 0 0 0 -2.9147 0.2546 0.8708 N 0 0 0 0 0 0 -3.9988 0.5045 1.6158 C 0 0 0 0 0 0 -5.1189 0.6629 1.1348 O 0 0 0 0 0 0 -3.8087 0.5076 3.0798 C 0 0 0 0 0 0 -4.7003 0.2414 4.0864 C 0 0 0 0 0 0 -4.1339 0.3768 5.3892 C 0 0 0 0 0 0 -2.8168 0.7567 5.3597 C 0 0 0 0 0 0 -2.2451 0.9615 3.7246 S 0 0 0 0 0 0 -6.9180 2.0357 3.2922 H 0 0 0 0 0 0 -7.6971 3.3276 2.3921 H 0 0 0 0 0 0 -8.6686 2.1946 3.3633 H 0 0 0 0 0 0 -10.0588 3.0814 1.7589 H 0 0 0 0 0 0 -12.4877 4.7696 1.4160 H 0 0 0 0 0 0 -14.4826 5.9101 0.4731 H 0 0 0 0 0 0 -15.1551 5.5271 -1.8921 H 0 0 0 0 0 0 -13.8127 3.9815 -3.3331 H 0 0 0 0 0 0 -9.4108 0.9327 -2.6897 H 0 0 0 0 0 0 -6.7658 0.3574 -0.1046 H 0 0 0 0 0 0 -5.8072 -2.0437 -2.5617 H 0 0 0 0 0 0 -6.0265 -2.2473 -0.8217 H 0 0 0 0 0 0 -1.3183 -0.0487 -2.1022 H 0 0 0 0 0 0 -1.0044 -0.9758 -0.6662 H 0 0 0 0 0 0 0.5792 -0.1663 0.9128 H 0 0 0 0 0 0 2.0630 1.6446 1.7255 H 0 0 0 0 0 0 1.8908 3.9309 0.7591 H 0 0 0 0 0 0 0.2274 4.4031 -1.0300 H 0 0 0 0 0 0 -1.2658 2.6010 -1.8500 H 0 0 0 0 0 0 -2.0411 0.1388 1.3589 H 0 0 0 0 0 0 -5.7291 -0.0459 3.9217 H 0 0 0 0 0 0 -4.7072 0.1955 6.2875 H 0 0 0 0 0 0 -2.1502 0.9346 6.1921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 48 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 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 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 M END > ZINC02636380 > 23_S_32_21_25_24 > -18.1742 > 9.86931e-05 > 1 > 23_S_32_21_25_24 $$$$ ZINC02639204 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.5656 6.2323 10.0657 C 0 0 0 0 0 0 -3.2230 6.1202 8.6835 C 0 0 0 0 0 0 -2.5533 5.1313 7.8411 N 0 0 0 0 0 0 -1.4066 5.4811 7.2234 C 0 0 0 0 0 0 -1.4033 6.4944 6.2399 C 0 0 0 0 0 0 -0.2049 6.8534 5.5926 C 0 0 0 0 0 0 0.9996 6.2064 5.9293 C 0 0 0 0 0 0 1.0047 5.2025 6.9165 C 0 0 0 0 0 0 -0.1938 4.8436 7.5629 C 0 0 0 0 0 0 -3.1761 3.5012 7.8769 S 0 0 0 0 0 0 -4.6422 3.6216 7.8816 O 0 0 0 0 0 0 -2.4599 2.8258 8.9698 O 0 0 0 0 0 0 -2.6621 2.8187 6.3008 C 0 0 0 0 0 0 -1.5569 1.9498 6.2332 C 0 0 0 0 0 0 -1.1456 1.4409 4.9846 C 0 0 0 0 0 0 -1.8344 1.7947 3.7997 C 0 0 0 0 0 0 -2.9477 2.6689 3.8858 C 0 0 0 0 0 0 -3.3600 3.1791 5.1337 C 0 0 0 0 0 0 -1.3682 1.2404 2.4946 C 0 0 0 0 0 0 -0.3946 0.4945 2.3808 O 0 0 0 0 0 0 -2.1236 1.6331 1.4617 O 0 0 0 0 0 0 -1.7900 1.1982 0.1567 C 0 0 0 0 0 0 -2.7708 1.7260 -0.8421 C 0 0 0 0 0 0 -4.1207 1.4768 -0.8785 C 0 0 0 0 0 0 -4.9006 2.2982 -2.2021 S 0 0 0 0 0 0 -3.3353 2.9683 -2.6523 C 0 0 0 0 0 0 -2.3378 2.5747 -1.8648 N 0 0 0 0 0 0 -3.1371 3.8001 -3.7389 N 0 0 0 0 0 0 -3.9350 4.2433 -4.7250 C 0 0 0 0 0 0 -3.5032 4.1420 -6.0630 C 0 0 0 0 0 0 -4.3200 4.6113 -7.1100 C 0 0 0 0 0 0 -5.5731 5.1912 -6.8260 C 0 0 0 0 0 0 -6.0012 5.3044 -5.4877 C 0 0 0 0 0 0 -5.1842 4.8344 -4.4416 C 0 0 0 0 0 0 -6.4503 5.6988 -7.9515 C 0 0 0 0 0 0 -3.0867 6.9606 10.6870 H 0 0 0 0 0 0 -2.5872 5.2747 10.5877 H 0 0 0 0 0 0 -1.5245 6.5463 9.9865 H 0 0 0 0 0 0 -3.2228 7.0960 8.1979 H 0 0 0 0 0 0 -4.2739 5.8586 8.8083 H 0 0 0 0 0 0 -2.3231 6.9909 5.9675 H 0 0 0 0 0 0 -0.2109 7.6246 4.8362 H 0 0 0 0 0 0 1.9193 6.4817 5.4328 H 0 0 0 0 0 0 1.9280 4.7080 7.1812 H 0 0 0 0 0 0 -0.1788 4.0782 8.3260 H 0 0 0 0 0 0 -1.0287 1.6846 7.1377 H 0 0 0 0 0 0 -0.2933 0.7766 4.9400 H 0 0 0 0 0 0 -3.4943 2.9616 3.0005 H 0 0 0 0 0 0 -4.2041 3.8499 5.2073 H 0 0 0 0 0 0 -1.7776 0.1077 0.1282 H 0 0 0 0 0 0 -0.7801 1.5320 -0.0874 H 0 0 0 0 0 0 -4.7008 0.8657 -0.2046 H 0 0 0 0 0 0 -2.1530 3.8992 -3.9310 H 0 0 0 0 0 0 -2.5478 3.6971 -6.2992 H 0 0 0 0 0 0 -3.9784 4.5235 -8.1311 H 0 0 0 0 0 0 -6.9551 5.7548 -5.2554 H 0 0 0 0 0 0 -5.5206 4.9386 -3.4206 H 0 0 0 0 0 0 -6.2243 6.7444 -8.1621 H 0 0 0 0 0 0 -6.2887 5.1216 -8.8624 H 0 0 0 0 0 0 -7.5056 5.6214 -7.6882 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 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 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 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 50 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 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 M END > ZINC02639204 > -15.4128 > 6.60723e-05 > 1 $$$$ ZINC02649846 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.4292 -8.1244 5.4570 C 0 0 0 0 0 0 -1.0350 -7.0261 4.4617 C 0 0 1 0 0 0 -1.8541 -6.3062 4.4159 H 0 0 0 0 0 0 0.2060 -6.2789 4.9399 C 0 0 0 0 0 0 1.5014 -6.7832 4.6842 C 0 0 0 0 0 0 2.6375 -6.1015 5.1625 C 0 0 0 0 0 0 2.4862 -4.9127 5.9014 C 0 0 0 0 0 0 1.1988 -4.4052 6.1595 C 0 0 0 0 0 0 0.0640 -5.0903 5.6864 C 0 0 0 0 0 0 -0.9102 -7.5958 3.1233 N 0 0 0 0 0 0 -0.6532 -6.9205 1.9955 C 0 0 0 0 0 0 -0.6885 -5.6920 1.9150 O 0 0 0 0 0 0 -0.4199 -7.7792 0.7784 C 0 0 0 0 0 0 0.3817 -8.9396 0.9024 C 0 0 0 0 0 0 0.6252 -9.7724 -0.2053 C 0 0 0 0 0 0 0.0761 -9.4496 -1.4576 C 0 0 0 0 0 0 -0.7099 -8.2927 -1.6035 C 0 0 0 0 0 0 -0.9691 -7.4507 -0.4957 C 0 0 0 0 0 0 -1.7343 -6.2625 -0.6542 N 0 0 0 0 0 0 -2.8517 -6.0777 -1.3780 C 0 0 0 0 0 0 -3.3046 -6.9063 -2.1651 O 0 0 0 0 0 0 -3.5665 -4.7250 -1.2162 C 0 0 0 0 0 0 -3.2445 -4.0853 0.0216 O 0 0 0 0 0 0 -3.7686 -4.5245 1.1961 C 0 0 0 0 0 0 -4.5472 -5.4744 1.3033 O 0 0 0 0 0 0 -3.2721 -3.7392 2.3604 C 0 0 0 0 0 0 -3.6888 -4.1665 3.6864 C 0 0 0 0 0 0 -3.2023 -3.4984 4.7584 C 0 0 0 0 0 0 -2.2823 -2.3679 4.6175 C 0 0 0 0 0 0 -1.8223 -1.7566 5.5779 O 0 0 0 0 0 0 -2.0049 -2.0408 3.3194 N 0 0 0 0 0 0 -2.4898 -2.7191 2.2076 N 0 0 0 0 0 0 -1.0432 -0.9795 3.0027 C 0 0 0 0 0 0 0.4059 -1.3242 3.3236 C 0 0 0 0 0 0 0.9494 -2.5631 2.9195 C 0 0 0 0 0 0 2.2978 -2.8670 3.1843 C 0 0 0 0 0 0 3.1105 -1.9372 3.8604 C 0 0 0 0 0 0 2.5730 -0.7017 4.2698 C 0 0 0 0 0 0 1.2249 -0.3946 3.9995 C 0 0 0 0 0 0 -0.6424 -8.8722 5.5601 H 0 0 0 0 0 0 -1.6087 -7.7006 6.4459 H 0 0 0 0 0 0 -2.3436 -8.6327 5.1494 H 0 0 0 0 0 0 1.6295 -7.6976 4.1250 H 0 0 0 0 0 0 3.6257 -6.4889 4.9621 H 0 0 0 0 0 0 3.3552 -4.3816 6.2611 H 0 0 0 0 0 0 1.0789 -3.4840 6.7121 H 0 0 0 0 0 0 -0.9158 -4.6922 5.9013 H 0 0 0 0 0 0 -0.9461 -8.5989 3.0446 H 0 0 0 0 0 0 0.8301 -9.1951 1.8516 H 0 0 0 0 0 0 1.2390 -10.6555 -0.0973 H 0 0 0 0 0 0 0.2634 -10.0833 -2.3125 H 0 0 0 0 0 0 -1.1075 -8.0566 -2.5804 H 0 0 0 0 0 0 -1.5132 -5.5187 -0.0023 H 0 0 0 0 0 0 -4.6451 -4.8614 -1.3145 H 0 0 0 0 0 0 -3.2568 -4.0739 -2.0335 H 0 0 0 0 0 0 -4.3666 -4.9989 3.8051 H 0 0 0 0 0 0 -3.4947 -3.7966 5.7537 H 0 0 0 0 0 0 -1.3304 -0.0769 3.5451 H 0 0 0 0 0 0 -1.0984 -0.7154 1.9456 H 0 0 0 0 0 0 0.3341 -3.2888 2.4067 H 0 0 0 0 0 0 2.7005 -3.8226 2.8812 H 0 0 0 0 0 0 4.1427 -2.1756 4.0704 H 0 0 0 0 0 0 3.1942 0.0106 4.7927 H 0 0 0 0 0 0 0.8218 0.5555 4.3187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 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 52 1 0 0 0 18 19 1 0 0 0 19 20 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 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 32 2 0 0 0 26 27 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 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02649846 > 2_S_10_4_1_3 > 32.1364 > 0.000119804 > 1 > 2_S_10_4_1_3 $$$$ ZINC02650817 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.4848 -4.9754 -6.2869 C 0 0 0 0 0 0 3.4451 -4.5815 -5.2363 C 0 0 0 0 0 0 4.1259 -4.2657 -4.0308 O 0 0 0 0 0 0 3.3794 -3.8749 -2.9409 C 0 0 0 0 0 0 4.0883 -3.5613 -1.7640 C 0 0 0 0 0 0 3.4098 -3.1511 -0.6004 C 0 0 0 0 0 0 2.0068 -3.0443 -0.6009 C 0 0 0 0 0 0 1.2863 -3.3637 -1.7704 C 0 0 0 0 0 0 1.9656 -3.7737 -2.9344 C 0 0 0 0 0 0 1.3624 -2.6479 0.5426 O 0 0 0 0 0 0 0.5652 -1.5342 0.4731 C 0 0 0 0 0 0 -0.7774 -1.6238 0.8850 C 0 0 0 0 0 0 -1.6143 -0.4927 0.8299 C 0 0 0 0 0 0 -1.1161 0.7468 0.3740 C 0 0 0 0 0 0 0.2344 0.8326 -0.0434 C 0 0 0 0 0 0 1.0694 -0.2999 0.0135 C 0 0 0 0 0 0 -2.0279 1.8365 0.3294 N 0 0 0 0 0 0 -1.7779 3.1557 0.2702 C 0 0 0 0 0 0 -0.6520 3.6503 0.2468 O 0 0 0 0 0 0 -3.0150 4.0701 0.2311 C 0 0 1 0 0 0 -3.6876 3.6463 -0.5176 H 0 0 0 0 0 0 -3.7808 4.0371 1.5824 C 0 0 0 0 0 0 -5.0947 4.8323 1.5743 C 0 0 0 0 0 0 -6.1004 4.5617 3.0555 S 0 0 0 0 0 0 -7.4717 5.6983 2.7197 C 0 0 0 0 0 0 -2.6206 5.4243 -0.2219 N 0 0 0 0 0 0 -2.1264 6.4323 0.5492 C 0 0 0 0 0 0 -2.0283 6.4942 1.7736 O 0 0 0 0 0 0 -1.7302 7.5209 -0.3775 C 0 0 0 0 0 0 -1.1917 8.7906 -0.1110 C 0 0 0 0 0 0 -0.9134 9.6157 -1.2279 C 0 0 0 0 0 0 -1.1728 9.1632 -2.5498 C 0 0 0 0 0 0 -1.7157 7.8760 -2.7823 C 0 0 0 0 0 0 -1.9799 7.0853 -1.6517 C 0 0 0 0 0 0 -2.5371 5.7163 -1.5452 C 0 0 0 0 0 0 -2.8705 5.0122 -2.4989 O 0 0 0 0 0 0 5.0608 -5.8410 -5.9592 H 0 0 0 0 0 0 4.0078 -5.2278 -7.2338 H 0 0 0 0 0 0 5.1829 -4.1582 -6.4692 H 0 0 0 0 0 0 2.7528 -5.4097 -5.0771 H 0 0 0 0 0 0 2.8753 -3.7204 -5.5891 H 0 0 0 0 0 0 5.1656 -3.6376 -1.7563 H 0 0 0 0 0 0 3.9661 -2.9151 0.2946 H 0 0 0 0 0 0 0.2089 -3.2909 -1.7748 H 0 0 0 0 0 0 1.3775 -4.0051 -3.8086 H 0 0 0 0 0 0 -1.1639 -2.5662 1.2439 H 0 0 0 0 0 0 -2.6410 -0.5887 1.1513 H 0 0 0 0 0 0 0.6545 1.7540 -0.4172 H 0 0 0 0 0 0 2.0995 -0.2202 -0.3016 H 0 0 0 0 0 0 -3.0007 1.5893 0.4082 H 0 0 0 0 0 0 -4.0293 3.0019 1.8192 H 0 0 0 0 0 0 -3.1492 4.3637 2.4095 H 0 0 0 0 0 0 -4.8883 5.8997 1.4924 H 0 0 0 0 0 0 -5.6930 4.5575 0.7049 H 0 0 0 0 0 0 -7.9795 5.4257 1.7944 H 0 0 0 0 0 0 -8.1961 5.6617 3.5335 H 0 0 0 0 0 0 -7.1075 6.7221 2.6306 H 0 0 0 0 0 0 -0.9982 9.1143 0.9024 H 0 0 0 0 0 0 -0.4959 10.6005 -1.0726 H 0 0 0 0 0 0 -0.9502 9.8082 -3.3880 H 0 0 0 0 0 0 -1.9172 7.5118 -3.7801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 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 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 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 20 26 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 2 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 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 M END > ZINC02650817 > 20_R_26_18_22_21 > 10.5822 > 7.02036e-05 > 1 > 20_R_26_18_22_21 $$$$ ZINC02662914 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 6.5757 -4.1006 -1.0776 C 0 0 0 0 0 0 5.3033 -3.2947 -0.9174 C 0 0 0 0 0 0 4.0468 -3.9261 -1.0171 C 0 0 0 0 0 0 2.8638 -3.1759 -0.8713 C 0 0 0 0 0 0 2.9274 -1.7906 -0.6191 C 0 0 0 0 0 0 4.1854 -1.1581 -0.5311 C 0 0 0 0 0 0 5.3687 -1.9072 -0.6773 C 0 0 0 0 0 0 1.7879 -1.0898 -0.4941 N 0 0 0 0 0 0 1.3218 -0.1825 0.4394 C 0 0 0 0 0 0 0.0848 0.3058 0.4028 N 0 0 0 0 0 0 -0.1695 1.1902 1.4549 C 0 0 0 0 0 0 0.9020 1.3526 2.2983 C 0 0 0 0 0 0 2.2726 0.3979 1.8035 S 0 0 0 0 0 0 -1.5041 1.8575 1.5651 C 0 0 0 0 0 0 -1.3732 3.2621 1.4388 O 0 0 0 0 0 0 -2.4608 4.0263 1.5412 C 0 0 0 0 0 0 -3.5944 3.6088 1.7810 O 0 0 0 0 0 0 -2.0993 5.5085 1.3571 C 0 0 1 0 0 0 -1.3390 5.7499 2.1009 H 0 0 0 0 0 0 -1.4705 5.7735 -0.0355 C 0 0 0 0 0 0 -1.0806 7.2235 -0.2668 C 0 0 0 0 0 0 -1.7600 7.9963 -1.2322 C 0 0 0 0 0 0 -1.4129 9.3466 -1.4291 C 0 0 0 0 0 0 -0.3844 9.9289 -0.6636 C 0 0 0 0 0 0 0.2981 9.1595 0.2984 C 0 0 0 0 0 0 -0.0484 7.8089 0.4962 C 0 0 0 0 0 0 -3.2795 6.3523 1.6198 N 0 0 0 0 0 0 -4.3338 6.5492 0.7844 C 0 0 0 0 0 0 -4.5134 6.1038 -0.3492 O 0 0 0 0 0 0 -5.2824 7.4313 1.5071 C 0 0 0 0 0 0 -6.5210 7.9579 1.1054 C 0 0 0 0 0 0 -7.1999 8.7799 2.0377 C 0 0 0 0 0 0 -6.6393 9.0479 3.3157 C 0 0 0 0 0 0 -5.3878 8.4995 3.6886 C 0 0 0 0 0 0 -4.7418 7.6899 2.7399 C 0 0 0 0 0 0 -3.4452 6.9740 2.8106 C 0 0 0 0 0 0 -2.6929 6.9622 3.7853 O 0 0 0 0 0 0 6.8785 -4.1209 -2.1247 H 0 0 0 0 0 0 7.3876 -3.6668 -0.4931 H 0 0 0 0 0 0 6.4316 -5.1276 -0.7410 H 0 0 0 0 0 0 3.9832 -4.9878 -1.2060 H 0 0 0 0 0 0 1.9098 -3.6766 -0.9469 H 0 0 0 0 0 0 4.2513 -0.0939 -0.3593 H 0 0 0 0 0 0 6.3246 -1.4091 -0.6079 H 0 0 0 0 0 0 1.0301 -1.4351 -1.0613 H 0 0 0 0 0 0 0.9670 1.9790 3.1742 H 0 0 0 0 0 0 -2.1806 1.4880 0.7925 H 0 0 0 0 0 0 -1.9627 1.6192 2.5259 H 0 0 0 0 0 0 -0.5608 5.1807 -0.1433 H 0 0 0 0 0 0 -2.1230 5.4295 -0.8391 H 0 0 0 0 0 0 -2.5540 7.5588 -1.8219 H 0 0 0 0 0 0 -1.9364 9.9356 -2.1683 H 0 0 0 0 0 0 -0.1179 10.9649 -0.8155 H 0 0 0 0 0 0 1.0880 9.6057 0.8851 H 0 0 0 0 0 0 0.4794 7.2273 1.2384 H 0 0 0 0 0 0 -6.9309 7.7406 0.1288 H 0 0 0 0 0 0 -8.1567 9.2079 1.7740 H 0 0 0 0 0 0 -7.1748 9.6775 4.0122 H 0 0 0 0 0 0 -4.9447 8.6907 4.6561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 12 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 20 1 0 0 0 18 27 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 27 36 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC02662914 > 18_R_27_16_20_19 > -26.5518 > 9.52525e-05 > 1 > 18_R_27_16_20_19 $$$$ ZINC02662915 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -14.6669 -0.3132 2.8704 C 0 0 0 0 0 0 -13.5301 0.6217 2.5129 C 0 0 0 0 0 0 -12.2394 0.1085 2.2726 C 0 0 0 0 0 0 -11.1836 0.9778 1.9372 C 0 0 0 0 0 0 -11.4112 2.3661 1.8321 C 0 0 0 0 0 0 -12.7007 2.8783 2.0803 C 0 0 0 0 0 0 -13.7574 2.0096 2.4153 C 0 0 0 0 0 0 -10.4134 3.2118 1.5246 N 0 0 0 0 0 0 -9.4611 3.2419 0.5225 C 0 0 0 0 0 0 -8.6284 4.2669 0.3613 N 0 0 0 0 0 0 -7.7670 4.0867 -0.7246 C 0 0 0 0 0 0 -7.9740 2.9042 -1.3912 C 0 0 0 0 0 0 -9.2621 1.9711 -0.6805 S 0 0 0 0 0 0 -6.7427 5.1285 -1.0476 C 0 0 0 0 0 0 -5.4345 4.6025 -0.9136 O 0 0 0 0 0 0 -4.3902 5.3834 -1.1911 C 0 0 0 0 0 0 -4.4672 6.5419 -1.6020 O 0 0 0 0 0 0 -3.0730 4.6252 -0.9646 C 0 0 2 0 0 0 -3.1075 3.7269 -1.5822 H 0 0 0 0 0 0 -2.9297 4.1577 0.5071 C 0 0 0 0 0 0 -1.6489 3.3893 0.7850 C 0 0 0 0 0 0 -1.4365 2.1288 0.1882 C 0 0 0 0 0 0 -0.2396 1.4262 0.4270 C 0 0 0 0 0 0 0.7481 1.9801 1.2641 C 0 0 0 0 0 0 0.5378 3.2367 1.8638 C 0 0 0 0 0 0 -0.6587 3.9399 1.6259 C 0 0 0 0 0 0 -1.9341 5.4461 -1.4155 N 0 0 0 0 0 0 -1.3898 6.5035 -0.7570 C 0 0 0 0 0 0 -1.6999 6.9729 0.3381 O 0 0 0 0 0 0 -0.3079 7.0269 -1.6264 C 0 0 0 0 0 0 0.5818 8.0956 -1.4277 C 0 0 0 0 0 0 1.5154 8.3520 -2.4614 C 0 0 0 0 0 0 1.5360 7.5554 -3.6380 C 0 0 0 0 0 0 0.6234 6.4855 -3.8060 C 0 0 0 0 0 0 -0.2879 6.2587 -2.7614 C 0 0 0 0 0 0 -1.3571 5.2408 -2.6225 C 0 0 0 0 0 0 -1.6435 4.3920 -3.4674 O 0 0 0 0 0 0 -15.3982 0.1873 3.5058 H 0 0 0 0 0 0 -15.1722 -0.6534 1.9664 H 0 0 0 0 0 0 -14.2980 -1.1872 3.4080 H 0 0 0 0 0 0 -12.0506 -0.9524 2.3468 H 0 0 0 0 0 0 -10.1974 0.5712 1.7687 H 0 0 0 0 0 0 -12.8933 3.9386 2.0074 H 0 0 0 0 0 0 -14.7422 2.4152 2.5958 H 0 0 0 0 0 0 -10.4884 4.1130 1.9690 H 0 0 0 0 0 0 -7.4432 2.5263 -2.2511 H 0 0 0 0 0 0 -6.8535 5.9903 -0.3874 H 0 0 0 0 0 0 -6.8871 5.4911 -2.0663 H 0 0 0 0 0 0 -3.7577 3.4938 0.7607 H 0 0 0 0 0 0 -3.0216 4.9940 1.2014 H 0 0 0 0 0 0 -2.1875 1.6966 -0.4576 H 0 0 0 0 0 0 -0.0789 0.4616 -0.0325 H 0 0 0 0 0 0 1.6661 1.4406 1.4474 H 0 0 0 0 0 0 1.2944 3.6621 2.5073 H 0 0 0 0 0 0 -0.8096 4.9061 2.0876 H 0 0 0 0 0 0 0.5486 8.6906 -0.5256 H 0 0 0 0 0 0 2.2202 9.1643 -2.3541 H 0 0 0 0 0 0 2.2566 7.7690 -4.4147 H 0 0 0 0 0 0 0.6223 5.8683 -4.6937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 12 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 20 1 0 0 0 18 27 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 27 36 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC02662915 > 18_S_27_16_20_19 > -26.5494 > 0.000104336 > 1 > 18_S_27_16_20_19 $$$$ ZINC02663559 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.1190 6.3577 -0.7110 C 0 0 0 0 0 0 -14.7146 5.2115 -1.2988 O 0 0 0 0 0 0 -14.2390 3.9663 -0.9422 C 0 0 0 0 0 0 -13.1927 3.7652 -0.0082 C 0 0 0 0 0 0 -12.7561 2.4661 0.3087 C 0 0 0 0 0 0 -13.3497 1.3441 -0.3023 C 0 0 0 0 0 0 -14.3962 1.5428 -1.2269 C 0 0 0 0 0 0 -14.8478 2.8459 -1.5533 C 0 0 0 0 0 0 -15.8650 3.0972 -2.4515 O 0 0 0 0 0 0 -16.5297 1.9928 -3.0457 C 0 0 0 0 0 0 -12.8941 -0.0146 0.0146 C 0 0 0 0 0 0 -11.5660 -0.5094 0.2083 C 0 0 0 0 0 0 -11.7586 -1.8303 0.5111 C 0 0 0 0 0 0 -13.1127 -2.0933 0.4647 N 0 0 0 0 0 0 -13.7994 -0.9715 0.1594 N 0 0 0 0 0 0 -13.7879 -3.3208 0.6983 C 0 0 0 0 0 0 -13.0885 -4.5487 0.6383 C 0 0 0 0 0 0 -13.7597 -5.7651 0.8741 C 0 0 0 0 0 0 -15.1356 -5.7662 1.1714 C 0 0 0 0 0 0 -15.8414 -4.5499 1.2301 C 0 0 0 0 0 0 -15.1712 -3.3337 0.9936 C 0 0 0 0 0 0 -10.3201 0.2051 0.1196 C 0 0 0 0 0 0 -9.1106 -0.2973 0.4390 C 0 0 0 0 0 0 -7.9150 0.5170 0.3075 C 0 0 0 0 0 0 -7.8747 1.6940 -0.0525 O 0 0 0 0 0 0 -6.8086 -0.1554 0.6316 N 0 0 0 0 0 0 -5.5643 0.4817 0.5584 N 0 0 0 0 0 0 -4.4512 -0.1834 0.8769 C 0 0 0 0 0 0 -4.4845 -1.3591 1.2415 O 0 0 0 0 0 0 -3.1189 0.5649 0.7750 C 0 0 0 0 0 0 -3.3475 1.8997 0.3260 O 0 0 0 0 0 0 -2.2595 2.7302 0.1698 C 0 0 0 0 0 0 -2.5193 4.0409 -0.2799 C 0 0 0 0 0 0 -1.4688 4.9601 -0.4685 C 0 0 0 0 0 0 -0.1411 4.5729 -0.2069 C 0 0 0 0 0 0 0.1320 3.2683 0.2424 C 0 0 0 0 0 0 -0.9187 2.3497 0.4307 C 0 0 0 0 0 0 1.4081 2.8944 0.4945 F 0 0 0 0 0 0 -14.6021 7.2529 -1.1022 H 0 0 0 0 0 0 -14.2461 6.3616 0.3723 H 0 0 0 0 0 0 -13.0575 6.4240 -0.9529 H 0 0 0 0 0 0 -12.7079 4.5936 0.4839 H 0 0 0 0 0 0 -11.9664 2.3338 1.0334 H 0 0 0 0 0 0 -14.8383 0.6672 -1.6763 H 0 0 0 0 0 0 -17.0000 1.3580 -2.2935 H 0 0 0 0 0 0 -17.3161 2.3599 -3.7049 H 0 0 0 0 0 0 -15.8464 1.3946 -3.6499 H 0 0 0 0 0 0 -11.0424 -2.6004 0.7496 H 0 0 0 0 0 0 -12.0367 -4.5761 0.4001 H 0 0 0 0 0 0 -13.2194 -6.6993 0.8235 H 0 0 0 0 0 0 -15.6507 -6.6991 1.3513 H 0 0 0 0 0 0 -16.8980 -4.5466 1.4557 H 0 0 0 0 0 0 -15.7246 -2.4067 1.0431 H 0 0 0 0 0 0 -10.3551 1.2240 -0.2436 H 0 0 0 0 0 0 -9.0261 -1.3114 0.7987 H 0 0 0 0 0 0 -6.7176 -1.1154 0.9385 H 0 0 0 0 0 0 -5.6350 1.4444 0.2481 H 0 0 0 0 0 0 -2.4733 0.0287 0.0778 H 0 0 0 0 0 0 -2.6457 0.5644 1.7580 H 0 0 0 0 0 0 -3.5366 4.3443 -0.4827 H 0 0 0 0 0 0 -1.6820 5.9613 -0.8138 H 0 0 0 0 0 0 0.6700 5.2719 -0.3491 H 0 0 0 0 0 0 -0.6618 1.3608 0.7764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 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 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 63 1 0 0 0 M END > ZINC02663559 > 5.09033 > 8.8642e-05 > 1 $$$$ ZINC02663963 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -13.5081 5.5328 0.7966 C 0 0 0 0 0 0 -13.5118 4.7433 -0.3691 C 0 0 0 0 0 0 -12.3516 4.0410 -0.7494 C 0 0 0 0 0 0 -11.1819 4.1214 0.0361 C 0 0 0 0 0 0 -11.1834 4.9173 1.2035 C 0 0 0 0 0 0 -12.3436 5.6198 1.5830 C 0 0 0 0 0 0 -9.9232 3.3707 -0.3868 C 0 0 1 0 0 0 -10.2207 2.6438 -1.1465 H 0 0 0 0 0 0 -8.9171 4.3475 -1.0295 C 0 0 0 0 0 0 -7.7287 3.6512 -1.6822 C 0 0 0 0 0 0 -6.6445 3.5601 -1.1080 O 0 0 0 0 0 0 -8.0144 3.1145 -2.8799 O 0 0 0 0 0 0 -7.0261 2.3905 -3.6203 C 0 0 0 0 0 0 -6.9241 0.9311 -3.1501 C 0 0 0 0 0 0 -7.1393 0.0375 -3.9650 O 0 0 0 0 0 0 -6.5994 0.7453 -1.8613 N 0 0 0 0 0 0 -6.4638 -0.3927 -1.1626 C 0 0 0 0 0 0 -6.5256 -1.5308 -1.6237 O 0 0 0 0 0 0 -6.2175 -0.1913 0.3383 C 0 0 1 0 0 0 -7.1161 -0.5134 0.8610 H 0 0 0 0 0 0 -5.0153 -1.0083 0.8489 C 0 0 0 0 0 0 -4.8695 -0.8126 2.2527 O 0 0 0 0 0 0 -4.9130 0.5033 2.6488 C 0 0 0 0 0 0 -4.3965 0.8529 3.9110 C 0 0 0 0 0 0 -4.4000 2.1971 4.3320 C 0 0 0 0 0 0 -4.9219 3.1978 3.4894 C 0 0 0 0 0 0 -5.4534 2.8521 2.2318 C 0 0 0 0 0 0 -5.4668 1.5076 1.8134 C 0 0 0 0 0 0 -6.0075 1.2043 0.5868 O 0 0 0 0 0 0 -9.3227 2.5949 0.7049 N 0 0 0 0 0 0 -9.9541 1.6489 1.4166 C 0 0 0 0 0 0 -11.0516 1.1954 1.1069 O 0 0 0 0 0 0 -9.2082 1.1653 2.6266 C 0 0 0 0 0 0 -8.6940 2.1161 3.5394 C 0 0 0 0 0 0 -8.0096 1.7042 4.6987 C 0 0 0 0 0 0 -7.8319 0.3339 4.9582 C 0 0 0 0 0 0 -8.3436 -0.6209 4.0606 C 0 0 0 0 0 0 -9.0354 -0.2177 2.9009 C 0 0 0 0 0 0 -9.5980 -1.4555 1.8302 Cl 0 0 0 0 0 0 -14.4002 6.0672 1.0896 H 0 0 0 0 0 0 -14.4073 4.6708 -0.9692 H 0 0 0 0 0 0 -12.3700 3.4313 -1.6413 H 0 0 0 0 0 0 -10.2959 4.9894 1.8141 H 0 0 0 0 0 0 -12.3428 6.2227 2.4795 H 0 0 0 0 0 0 -8.5546 5.0637 -0.2923 H 0 0 0 0 0 0 -9.4224 4.9291 -1.8012 H 0 0 0 0 0 0 -6.0458 2.8684 -3.5709 H 0 0 0 0 0 0 -7.3178 2.3981 -4.6711 H 0 0 0 0 0 0 -6.4508 1.5795 -1.3039 H 0 0 0 0 0 0 -4.0965 -0.7144 0.3387 H 0 0 0 0 0 0 -5.1615 -2.0728 0.6617 H 0 0 0 0 0 0 -3.9857 0.0860 4.5510 H 0 0 0 0 0 0 -3.9938 2.4596 5.2983 H 0 0 0 0 0 0 -4.9143 4.2302 3.8080 H 0 0 0 0 0 0 -5.8508 3.6206 1.5855 H 0 0 0 0 0 0 -8.4030 2.8548 1.0255 H 0 0 0 0 0 0 -8.8360 3.1722 3.3617 H 0 0 0 0 0 0 -7.6181 2.4388 5.3880 H 0 0 0 0 0 0 -7.3008 0.0134 5.8427 H 0 0 0 0 0 0 -8.2018 -1.6735 4.2581 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 47 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 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 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 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 29 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 M END > ZINC02663963 > 7_R_30_4_9_8 > 19_R_29_17_21_20 > -30.697 > 8.50114e-05 > 1 > 7_R_30_4_9_8 > 19_R_29_17_21_20 $$$$ ZINC02675907 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.3974 2.2122 1.5838 C 0 0 0 0 0 0 3.1757 1.9476 0.9111 O 0 0 0 0 0 0 3.0856 0.8090 0.1363 C 0 0 0 0 0 0 4.0773 -0.2037 0.1031 C 0 0 0 0 0 0 3.9106 -1.3573 -0.6942 C 0 0 0 0 0 0 2.7337 -1.5015 -1.4626 C 0 0 0 0 0 0 1.7445 -0.5018 -1.4386 C 0 0 0 0 0 0 1.9250 0.6566 -0.6575 C 0 0 0 0 0 0 0.9387 1.6095 -0.6309 O 0 0 0 0 0 0 1.0936 2.7537 -1.3427 C 0 0 0 0 0 0 2.0454 2.9625 -2.0979 O 0 0 0 0 0 0 -0.0208 3.7205 -1.0941 C 0 0 0 0 0 0 -0.6802 3.6976 0.1616 C 0 0 0 0 0 0 -1.7239 4.5965 0.4520 C 0 0 0 0 0 0 -2.1275 5.5359 -0.5117 C 0 0 0 0 0 0 -1.4869 5.5698 -1.7631 C 0 0 0 0 0 0 -0.4412 4.6731 -2.0643 C 0 0 0 0 0 0 0.2463 4.7763 -3.6498 Cl 0 0 0 0 0 0 4.9642 -2.3849 -0.7009 C 0 0 0 0 0 0 4.8510 -3.4744 -1.3727 N 0 0 0 0 0 0 5.8799 -4.3528 -1.3147 N 0 0 0 0 0 0 5.8793 -5.5462 -1.9277 C 0 0 0 0 0 0 4.9391 -5.9675 -2.5996 O 0 0 0 0 0 0 7.1315 -6.4058 -1.7595 C 0 0 0 0 0 0 6.7961 -7.7877 -1.1652 C 0 0 0 0 0 0 7.9936 -8.5871 -0.9141 N 0 0 0 0 0 0 8.8495 -8.3835 0.0950 C 0 0 0 0 0 0 8.7110 -7.4800 0.9180 O 0 0 0 0 0 0 9.9681 -9.3786 0.2058 C 0 0 0 0 0 0 10.5620 -9.9435 -0.9481 C 0 0 0 0 0 0 11.6206 -10.8654 -0.8248 C 0 0 0 0 0 0 12.0998 -11.2230 0.4498 C 0 0 0 0 0 0 11.5256 -10.6529 1.6018 C 0 0 0 0 0 0 10.4677 -9.7307 1.4788 C 0 0 0 0 0 0 5.2360 2.2560 0.8874 H 0 0 0 0 0 0 4.3311 3.1806 2.0796 H 0 0 0 0 0 0 4.6003 1.4635 2.3505 H 0 0 0 0 0 0 4.9753 -0.1137 0.6942 H 0 0 0 0 0 0 2.5820 -2.3792 -2.0761 H 0 0 0 0 0 0 0.8479 -0.6204 -2.0291 H 0 0 0 0 0 0 -0.3805 2.9949 0.9265 H 0 0 0 0 0 0 -2.2116 4.5668 1.4163 H 0 0 0 0 0 0 -2.9278 6.2284 -0.2940 H 0 0 0 0 0 0 -1.8022 6.2875 -2.5064 H 0 0 0 0 0 0 5.8614 -2.1969 -0.1085 H 0 0 0 0 0 0 6.6749 -4.0745 -0.7598 H 0 0 0 0 0 0 7.5995 -6.5201 -2.7374 H 0 0 0 0 0 0 7.8499 -5.8835 -1.1268 H 0 0 0 0 0 0 6.2366 -7.6732 -0.2342 H 0 0 0 0 0 0 6.1461 -8.3388 -1.8466 H 0 0 0 0 0 0 8.1571 -9.3935 -1.4964 H 0 0 0 0 0 0 10.2218 -9.6665 -1.9352 H 0 0 0 0 0 0 12.0706 -11.2943 -1.7087 H 0 0 0 0 0 0 12.9130 -11.9282 0.5441 H 0 0 0 0 0 0 11.8980 -10.9192 2.5806 H 0 0 0 0 0 0 10.0343 -9.2901 2.3663 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 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 19 20 2 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 22 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 27 1 0 0 0 26 51 1 0 0 0 27 28 2 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 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02675907 > 26.4559 > 5.92241e-05 > 1 $$$$ ZINC02675909 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.3077 2.1457 1.7110 C 0 0 0 0 0 0 3.1113 1.8991 0.9879 O 0 0 0 0 0 0 3.0523 0.7844 0.1763 C 0 0 0 0 0 0 4.0467 -0.2259 0.1494 C 0 0 0 0 0 0 3.9119 -1.3550 -0.6880 C 0 0 0 0 0 0 2.7645 -1.4771 -1.5033 C 0 0 0 0 0 0 1.7731 -0.4796 -1.4859 C 0 0 0 0 0 0 1.9221 0.6548 -0.6641 C 0 0 0 0 0 0 0.9336 1.6056 -0.6453 O 0 0 0 0 0 0 1.1137 2.7710 -1.3150 C 0 0 0 0 0 0 2.0924 3.0064 -2.0257 O 0 0 0 0 0 0 -0.0074 3.7276 -1.0773 C 0 0 0 0 0 0 -0.6974 3.6873 0.1609 C 0 0 0 0 0 0 -1.7485 4.5828 0.4354 C 0 0 0 0 0 0 -2.1273 5.5341 -0.5272 C 0 0 0 0 0 0 -1.4552 5.5824 -1.7617 C 0 0 0 0 0 0 -0.4025 4.6893 -2.0462 C 0 0 0 0 0 0 0.4449 4.8247 -3.8808 Br 0 0 0 0 0 0 4.9673 -2.3809 -0.6866 C 0 0 0 0 0 0 4.8800 -3.4509 -1.3928 N 0 0 0 0 0 0 5.9081 -4.3294 -1.3237 N 0 0 0 0 0 0 5.9313 -5.5052 -1.9696 C 0 0 0 0 0 0 5.0157 -5.9087 -2.6849 O 0 0 0 0 0 0 7.1789 -6.3676 -1.7825 C 0 0 0 0 0 0 6.8262 -7.7665 -1.2403 C 0 0 0 0 0 0 8.0161 -8.5710 -0.9701 N 0 0 0 0 0 0 8.8353 -8.3954 0.0742 C 0 0 0 0 0 0 8.6654 -7.5163 0.9175 O 0 0 0 0 0 0 9.9519 -9.3915 0.1957 C 0 0 0 0 0 0 10.5877 -9.9217 -0.9522 C 0 0 0 0 0 0 11.6437 -10.8452 -0.8183 C 0 0 0 0 0 0 12.0784 -11.2388 0.4616 C 0 0 0 0 0 0 11.4624 -10.7033 1.6086 C 0 0 0 0 0 0 10.4071 -9.7795 1.4749 C 0 0 0 0 0 0 5.1703 2.2113 1.0463 H 0 0 0 0 0 0 4.2215 3.0990 2.2323 H 0 0 0 0 0 0 4.4853 1.3751 2.4621 H 0 0 0 0 0 0 4.9220 -0.1529 0.7757 H 0 0 0 0 0 0 2.6375 -2.3360 -2.1483 H 0 0 0 0 0 0 0.8993 -0.5813 -2.1127 H 0 0 0 0 0 0 -0.4153 2.9742 0.9231 H 0 0 0 0 0 0 -2.2608 4.5415 1.3864 H 0 0 0 0 0 0 -2.9332 6.2240 -0.3219 H 0 0 0 0 0 0 -1.7501 6.3069 -2.5066 H 0 0 0 0 0 0 5.8425 -2.2091 -0.0577 H 0 0 0 0 0 0 6.6829 -4.0658 -0.7341 H 0 0 0 0 0 0 7.6811 -6.4530 -2.7463 H 0 0 0 0 0 0 7.8734 -5.8627 -1.1102 H 0 0 0 0 0 0 6.2339 -7.6797 -0.3266 H 0 0 0 0 0 0 6.2021 -8.2988 -1.9597 H 0 0 0 0 0 0 8.2022 -9.3600 -1.5692 H 0 0 0 0 0 0 10.2818 -9.6169 -1.9424 H 0 0 0 0 0 0 12.1257 -11.2477 -1.6977 H 0 0 0 0 0 0 12.8896 -11.9452 0.5643 H 0 0 0 0 0 0 11.8007 -10.9972 2.5918 H 0 0 0 0 0 0 9.9414 -9.3655 2.3588 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 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 19 20 2 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 22 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 27 1 0 0 0 26 51 1 0 0 0 27 28 2 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 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02675909 > 25.8295 > 6.84072e-05 > 1 $$$$ ZINC02675911 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.4127 9.6353 1.2250 C 0 0 0 0 0 0 0.0081 8.1806 1.2472 C 0 0 0 0 0 0 0.6859 7.6566 2.3656 C 0 0 0 0 0 0 1.0793 6.3043 2.3843 C 0 0 0 0 0 0 0.8038 5.4569 1.2866 C 0 0 0 0 0 0 0.1227 5.9929 0.1662 C 0 0 0 0 0 0 -0.2710 7.3454 0.1474 C 0 0 0 0 0 0 1.2364 4.0292 1.3411 C 0 0 0 0 0 0 1.8149 3.5357 2.3132 O 0 0 0 0 0 0 0.9396 3.3477 0.2085 O 0 0 0 0 0 0 1.2136 2.0056 0.1344 C 0 0 0 0 0 0 2.3277 1.5715 -0.6106 C 0 0 0 0 0 0 2.6163 0.1994 -0.7210 C 0 0 0 0 0 0 1.7836 -0.7557 -0.0964 C 0 0 0 0 0 0 0.6565 -0.3170 0.6326 C 0 0 0 0 0 0 0.3558 1.0636 0.7494 C 0 0 0 0 0 0 -0.7411 1.5553 1.4271 O 0 0 0 0 0 0 -1.5262 0.6522 2.1904 C 0 0 0 0 0 0 2.0600 -2.1981 -0.1934 C 0 0 0 0 0 0 3.0560 -2.6589 -0.8620 N 0 0 0 0 0 0 3.2224 -4.0025 -0.8870 N 0 0 0 0 0 0 4.2318 -4.6189 -1.5205 C 0 0 0 0 0 0 5.1096 -4.0250 -2.1446 O 0 0 0 0 0 0 4.2627 -6.1446 -1.4428 C 0 0 0 0 0 0 5.5781 -6.6541 -0.8221 C 0 0 0 0 0 0 5.5899 -8.1073 -0.6662 N 0 0 0 0 0 0 4.9065 -8.7805 0.2676 C 0 0 0 0 0 0 4.1812 -8.2291 1.0938 O 0 0 0 0 0 0 5.1332 -10.2644 0.2917 C 0 0 0 0 0 0 5.3447 -10.9919 -0.9038 C 0 0 0 0 0 0 5.5417 -12.3867 -0.8628 C 0 0 0 0 0 0 5.5200 -13.0661 0.3700 C 0 0 0 0 0 0 5.2936 -12.3522 1.5620 C 0 0 0 0 0 0 5.0960 -10.9579 1.5213 C 0 0 0 0 0 0 0.3808 10.2495 0.7989 H 0 0 0 0 0 0 -1.3132 9.7715 0.6254 H 0 0 0 0 0 0 -0.6229 9.9952 2.2326 H 0 0 0 0 0 0 0.9081 8.2876 3.2142 H 0 0 0 0 0 0 1.5979 5.9171 3.2505 H 0 0 0 0 0 0 -0.1076 5.3760 -0.6904 H 0 0 0 0 0 0 -0.7886 7.7375 -0.7163 H 0 0 0 0 0 0 2.9690 2.2948 -1.0926 H 0 0 0 0 0 0 3.4819 -0.1137 -1.2889 H 0 0 0 0 0 0 0.0234 -1.0585 1.0942 H 0 0 0 0 0 0 -2.0266 -0.0777 1.5529 H 0 0 0 0 0 0 -0.9245 0.1315 2.9367 H 0 0 0 0 0 0 -2.2984 1.2091 2.7212 H 0 0 0 0 0 0 1.3856 -2.8810 0.3263 H 0 0 0 0 0 0 2.5444 -4.5469 -0.3757 H 0 0 0 0 0 0 3.4069 -6.4980 -0.8667 H 0 0 0 0 0 0 4.1455 -6.5387 -2.4524 H 0 0 0 0 0 0 6.4229 -6.3644 -1.4488 H 0 0 0 0 0 0 5.7435 -6.1855 0.1505 H 0 0 0 0 0 0 6.2083 -8.6431 -1.2549 H 0 0 0 0 0 0 5.3449 -10.4915 -1.8612 H 0 0 0 0 0 0 5.7033 -12.9377 -1.7782 H 0 0 0 0 0 0 5.6689 -14.1359 0.4013 H 0 0 0 0 0 0 5.2676 -12.8732 2.5084 H 0 0 0 0 0 0 4.9156 -10.4146 2.4388 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 44 1 0 0 0 16 17 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 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 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 27 28 2 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 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02675911 > 21.2105 > 7.05405e-05 > 1 $$$$ ZINC02675913 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.3453 0.6507 2.5748 C 0 0 0 0 0 0 -0.6791 1.5354 1.6868 O 0 0 0 0 0 0 0.3256 1.0313 0.8862 C 0 0 0 0 0 0 0.6373 -0.3483 0.7860 C 0 0 0 0 0 0 1.6643 -0.8003 -0.0713 C 0 0 0 0 0 0 2.3840 0.1398 -0.8422 C 0 0 0 0 0 0 2.0838 1.5108 -0.7496 C 0 0 0 0 0 0 1.0719 1.9590 0.1221 C 0 0 0 0 0 0 0.7810 3.2985 0.1784 O 0 0 0 0 0 0 1.2112 4.0319 1.2322 C 0 0 0 0 0 0 1.9317 3.5945 2.1329 O 0 0 0 0 0 0 0.7325 5.4462 1.1858 C 0 0 0 0 0 0 -0.1131 5.9195 0.1516 C 0 0 0 0 0 0 -0.5466 7.2607 0.1402 C 0 0 0 0 0 0 -0.1423 8.1427 1.1588 C 0 0 0 0 0 0 0.6963 7.6843 2.1908 C 0 0 0 0 0 0 1.1307 6.3437 2.2043 C 0 0 0 0 0 0 -0.7655 10.0628 1.1392 Br 0 0 0 0 0 0 1.9563 -2.2410 -0.1463 C 0 0 0 0 0 0 2.8636 -2.7136 -0.9239 N 0 0 0 0 0 0 3.0550 -4.0540 -0.9174 N 0 0 0 0 0 0 3.9851 -4.6796 -1.6549 C 0 0 0 0 0 0 4.7588 -4.0978 -2.4136 O 0 0 0 0 0 0 4.0604 -6.1998 -1.5211 C 0 0 0 0 0 0 5.4550 -6.6588 -1.0524 C 0 0 0 0 0 0 5.5168 -8.1020 -0.8302 N 0 0 0 0 0 0 4.9733 -8.7371 0.2156 C 0 0 0 0 0 0 4.3488 -8.1551 1.1010 O 0 0 0 0 0 0 5.2320 -10.2144 0.2815 C 0 0 0 0 0 0 5.3031 -10.9982 -0.8948 C 0 0 0 0 0 0 5.5327 -12.3861 -0.8125 C 0 0 0 0 0 0 5.6837 -13.0028 0.4441 C 0 0 0 0 0 0 5.5975 -12.2330 1.6196 C 0 0 0 0 0 0 5.3674 -10.8455 1.5376 C 0 0 0 0 0 0 -2.0541 1.2163 3.1796 H 0 0 0 0 0 0 -1.9092 -0.1089 2.0319 H 0 0 0 0 0 0 -0.6449 0.1659 3.2563 H 0 0 0 0 0 0 0.0891 -1.0792 1.3597 H 0 0 0 0 0 0 3.1711 -0.1841 -1.5096 H 0 0 0 0 0 0 2.6384 2.2219 -1.3441 H 0 0 0 0 0 0 -0.4414 5.2635 -0.6419 H 0 0 0 0 0 0 -1.1915 7.6168 -0.6497 H 0 0 0 0 0 0 1.0048 8.3634 2.9720 H 0 0 0 0 0 0 1.7745 6.0052 3.0046 H 0 0 0 0 0 0 1.3728 -2.9119 0.4866 H 0 0 0 0 0 0 2.4636 -4.5878 -0.2986 H 0 0 0 0 0 0 3.2923 -6.5431 -0.8273 H 0 0 0 0 0 0 3.8258 -6.6390 -2.4909 H 0 0 0 0 0 0 6.2059 -6.3882 -1.7963 H 0 0 0 0 0 0 5.7346 -6.1400 -0.1327 H 0 0 0 0 0 0 6.0655 -8.6577 -1.4675 H 0 0 0 0 0 0 5.1699 -10.5468 -1.8671 H 0 0 0 0 0 0 5.5867 -12.9803 -1.7135 H 0 0 0 0 0 0 5.8575 -14.0674 0.5073 H 0 0 0 0 0 0 5.7042 -12.7059 2.5853 H 0 0 0 0 0 0 5.2952 -10.2593 2.4435 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 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 19 20 2 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 22 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 27 1 0 0 0 26 51 1 0 0 0 27 28 2 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 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02675913 > 21.8661 > 7.21554e-05 > 1 $$$$ ZINC02687424 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -2.3360 4.8707 -1.4620 C 0 0 0 0 0 0 -1.9028 3.5389 -1.6990 O 0 0 0 0 0 0 -2.3249 2.9079 -2.8532 C 0 0 0 0 0 0 -3.1215 3.5269 -3.8480 C 0 0 0 0 0 0 -3.5088 2.8117 -4.9970 C 0 0 0 0 0 0 -3.1048 1.4750 -5.1650 C 0 0 0 0 0 0 -2.3125 0.8498 -4.1847 C 0 0 0 0 0 0 -1.9219 1.5648 -3.0277 C 0 0 0 0 0 0 -1.1302 1.0295 -1.9806 N 0 0 0 0 0 0 -0.6112 -0.1960 -1.7969 C 0 0 0 0 0 0 -0.7108 -1.1239 -2.5953 O 0 0 0 0 0 0 0.1714 -0.4164 -0.5017 C 0 0 0 0 0 0 -0.2679 0.7422 0.8325 S 0 0 0 0 0 0 0.8057 0.1735 2.1991 C 0 0 0 0 0 0 1.6393 -0.8243 2.0752 N 0 0 0 0 0 0 2.3838 -1.2072 3.1993 C 0 0 0 0 0 0 3.3489 -2.2779 3.2640 C 0 0 0 0 0 0 3.8071 -3.1905 2.2882 C 0 0 0 0 0 0 4.7744 -4.1700 2.5854 C 0 0 0 0 0 0 5.3105 -4.2579 3.8829 C 0 0 0 0 0 0 4.8787 -3.3669 4.8828 C 0 0 0 0 0 0 3.9116 -2.3901 4.5806 C 0 0 0 0 0 0 3.2276 -1.1785 5.6751 S 0 0 0 0 0 0 2.2353 -0.5639 4.3890 C 0 0 0 0 0 0 1.3096 0.5592 4.5620 C 0 0 0 0 0 0 1.1795 1.1191 5.6530 O 0 0 0 0 0 0 0.6383 0.9105 3.4261 N 0 0 0 0 0 0 -0.2742 2.0756 3.4883 C 0 0 0 0 0 0 -1.7221 1.6589 3.8118 C 0 0 0 0 0 0 -2.6748 2.8022 3.6566 C 0 0 0 0 0 0 -2.9073 3.7969 4.5717 C 0 0 0 0 0 0 -3.8514 4.6703 4.0559 N 0 0 0 0 0 0 -4.1899 5.4810 4.5521 H 0 0 0 0 0 0 -4.2563 4.2677 2.8000 C 0 0 0 0 0 0 -3.5190 3.0794 2.5238 C 0 0 0 0 0 0 -3.7484 2.4526 1.2763 C 0 0 0 0 0 0 -4.6721 2.9806 0.3508 C 0 0 0 0 0 0 -5.3876 4.1554 0.6528 C 0 0 0 0 0 0 -5.1770 4.8055 1.8833 C 0 0 0 0 0 0 -1.9776 5.1965 -0.4854 H 0 0 0 0 0 0 -1.9353 5.5564 -2.2095 H 0 0 0 0 0 0 -3.4238 4.9456 -1.4514 H 0 0 0 0 0 0 -3.4477 4.5510 -3.7544 H 0 0 0 0 0 0 -4.1163 3.2899 -5.7518 H 0 0 0 0 0 0 -3.4010 0.9254 -6.0469 H 0 0 0 0 0 0 -2.0193 -0.1764 -4.3446 H 0 0 0 0 0 0 -0.9648 1.6916 -1.2350 H 0 0 0 0 0 0 -0.0045 -1.4363 -0.1576 H 0 0 0 0 0 0 1.2362 -0.3310 -0.7193 H 0 0 0 0 0 0 3.3944 -3.1224 1.2935 H 0 0 0 0 0 0 5.1047 -4.8547 1.8166 H 0 0 0 0 0 0 6.0531 -5.0105 4.1109 H 0 0 0 0 0 0 5.2834 -3.4269 5.8823 H 0 0 0 0 0 0 0.0575 2.7885 4.2459 H 0 0 0 0 0 0 -0.2317 2.6723 2.5779 H 0 0 0 0 0 0 -2.0369 0.8363 3.1696 H 0 0 0 0 0 0 -1.7698 1.2683 4.8294 H 0 0 0 0 0 0 -2.4713 3.9478 5.5507 H 0 0 0 0 0 0 -3.2093 1.5507 1.0329 H 0 0 0 0 0 0 -4.8283 2.4814 -0.5962 H 0 0 0 0 0 0 -6.0966 4.5547 -0.0591 H 0 0 0 0 0 0 -5.7236 5.7049 2.1213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 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 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 24 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 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 23 1 0 0 0 23 24 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 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC02687424 > 2.47126 > 5.33761e-05 > 1 $$$$ ZINC02687996 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.9412 2.8892 -0.5268 C 0 0 0 0 0 0 -1.4644 2.6777 0.8788 C 0 0 0 0 0 0 -0.5780 2.6822 1.9742 C 0 0 0 0 0 0 -1.0683 2.4823 3.2788 C 0 0 0 0 0 0 -2.4438 2.2750 3.5034 C 0 0 0 0 0 0 -3.3336 2.2683 2.4015 C 0 0 0 0 0 0 -2.8411 2.4687 1.0959 C 0 0 0 0 0 0 -4.8186 2.0466 2.6092 C 0 0 0 0 0 0 -5.1794 1.8488 4.0653 C 0 0 0 0 0 0 -4.2000 1.8784 5.0633 C 0 0 0 0 0 0 -4.5072 1.7043 6.3574 N 0 0 0 0 0 0 -5.7836 1.4994 6.6797 C 0 0 0 0 0 0 -6.7875 1.4538 5.8053 N 0 0 0 0 0 0 -6.4856 1.6269 4.5133 C 0 0 0 0 0 0 -7.8517 1.5572 3.3983 S 0 0 0 0 0 0 -9.3209 1.2529 4.4375 C 0 0 0 0 0 0 -10.6443 1.1523 3.6807 C 0 0 0 0 0 0 -11.6706 0.9484 4.3236 O 0 0 0 0 0 0 -10.5806 1.2975 2.3458 N 0 0 0 0 0 0 -11.5974 1.2623 1.3532 C 0 0 0 0 0 0 -12.9717 1.0502 1.6202 C 0 0 0 0 0 0 -13.9042 1.0330 0.5623 C 0 0 0 0 0 0 -13.4872 1.2256 -0.7725 C 0 0 0 0 0 0 -12.1174 1.4366 -1.0336 C 0 0 0 0 0 0 -11.1816 1.4548 0.0183 C 0 0 0 0 0 0 -14.4837 1.2070 -1.9009 C 0 0 0 0 0 0 -14.0680 1.3824 -3.0686 O 0 0 0 0 0 0 -6.1131 1.3080 8.1135 C 0 0 0 0 0 0 -7.4498 1.0855 8.5282 C 0 0 0 0 0 0 -7.7629 0.9037 9.8901 C 0 0 0 0 0 0 -6.7430 0.9418 10.8587 C 0 0 0 0 0 0 -5.4102 1.1618 10.4642 C 0 0 0 0 0 0 -5.0986 1.3434 9.1018 C 0 0 0 0 0 0 -2.8679 2.0849 4.7987 O 0 0 0 0 0 0 -0.7210 1.9293 -0.9944 H 0 0 0 0 0 0 -0.0285 3.4857 -0.5189 H 0 0 0 0 0 0 -1.6768 3.4099 -1.1407 H 0 0 0 0 0 0 0.4799 2.8381 1.8207 H 0 0 0 0 0 0 -0.3861 2.4871 4.1162 H 0 0 0 0 0 0 -3.5241 2.4612 0.2583 H 0 0 0 0 0 0 -5.3652 2.9055 2.2179 H 0 0 0 0 0 0 -5.1310 1.1701 2.0401 H 0 0 0 0 0 0 -9.1734 0.3276 4.9948 H 0 0 0 0 0 0 -9.4058 2.0544 5.1718 H 0 0 0 0 0 0 -9.6470 1.4584 2.0014 H 0 0 0 0 0 0 -13.3438 0.8978 2.6208 H 0 0 0 0 0 0 -14.9539 0.8713 0.7625 H 0 0 0 0 0 0 -11.7979 1.5841 -2.0555 H 0 0 0 0 0 0 -10.1422 1.6190 -0.2202 H 0 0 0 0 0 0 -8.2470 1.0528 7.7996 H 0 0 0 0 0 0 -8.7877 0.7351 10.1888 H 0 0 0 0 0 0 -6.9831 0.8024 11.9029 H 0 0 0 0 0 0 -4.6244 1.1917 11.2049 H 0 0 0 0 0 0 -4.0703 1.5113 8.8150 H 0 0 0 0 0 0 -15.6914 1.0173 -1.6342 O 0 5 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 34 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 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 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 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 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 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 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 2 0 0 0 26 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02687996 > -101.769 > 8.71324e-05 > 1 $$$$ ZINC02687999 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.9265 0.9772 -0.5052 C 0 0 0 0 0 0 -1.4580 1.2961 0.8768 C 0 0 0 0 0 0 -0.5685 1.5342 1.9435 C 0 0 0 0 0 0 -1.0687 1.8274 3.2266 C 0 0 0 0 0 0 -2.4575 1.8846 3.4586 C 0 0 0 0 0 0 -3.3504 1.6429 2.3860 C 0 0 0 0 0 0 -2.8480 1.3496 1.1021 C 0 0 0 0 0 0 -4.8497 1.6954 2.6012 C 0 0 0 0 0 0 -5.2201 2.0220 4.0318 C 0 0 0 0 0 0 -4.2371 2.2403 5.0018 C 0 0 0 0 0 0 -4.5540 2.5305 6.2730 N 0 0 0 0 0 0 -5.8439 2.6078 6.5977 C 0 0 0 0 0 0 -6.8529 2.4173 5.7492 N 0 0 0 0 0 0 -6.5403 2.1276 4.4802 C 0 0 0 0 0 0 -7.9098 1.8846 3.3968 S 0 0 0 0 0 0 -9.4055 2.1207 4.4139 C 0 0 0 0 0 0 -10.7275 1.9546 3.6654 C 0 0 0 0 0 0 -11.7777 2.0981 4.2882 O 0 0 0 0 0 0 -10.6378 1.6585 2.3580 N 0 0 0 0 0 0 -11.6399 1.4391 1.3773 C 0 0 0 0 0 0 -13.0329 1.4980 1.6227 C 0 0 0 0 0 0 -13.9435 1.2630 0.5734 C 0 0 0 0 0 0 -13.4721 0.9689 -0.7215 C 0 0 0 0 0 0 -12.0861 0.9073 -0.9788 C 0 0 0 0 0 0 -11.1823 1.1439 0.0771 C 0 0 0 0 0 0 -11.5712 0.5945 -2.3566 C 0 0 0 0 0 0 -10.3325 0.5511 -2.5351 O 0 0 0 0 0 0 -6.1838 2.9293 8.0058 C 0 0 0 0 0 0 -7.5346 3.0278 8.4228 C 0 0 0 0 0 0 -7.8576 3.3330 9.7601 C 0 0 0 0 0 0 -6.8335 3.5447 10.7016 C 0 0 0 0 0 0 -5.4867 3.4507 10.3044 C 0 0 0 0 0 0 -5.1653 3.1454 8.9667 C 0 0 0 0 0 0 -2.8915 2.1753 4.7319 O 0 0 0 0 0 0 -0.8527 -0.1022 -0.6396 H 0 0 0 0 0 0 0.0621 1.4118 -0.6551 H 0 0 0 0 0 0 -1.5882 1.3742 -1.2759 H 0 0 0 0 0 0 0.4991 1.4928 1.7840 H 0 0 0 0 0 0 -0.3842 2.0099 4.0418 H 0 0 0 0 0 0 -3.5346 1.1645 0.2876 H 0 0 0 0 0 0 -5.2790 2.4474 1.9378 H 0 0 0 0 0 0 -5.2829 0.7321 2.3284 H 0 0 0 0 0 0 -9.3855 1.4104 5.2405 H 0 0 0 0 0 0 -9.3801 3.1187 4.8517 H 0 0 0 0 0 0 -9.6904 1.5791 2.0180 H 0 0 0 0 0 0 -13.4280 1.7203 2.6011 H 0 0 0 0 0 0 -15.0057 1.3074 0.7586 H 0 0 0 0 0 0 -14.1637 0.7872 -1.5323 H 0 0 0 0 0 0 -10.1248 1.0923 -0.1399 H 0 0 0 0 0 0 -8.3348 2.8686 7.7144 H 0 0 0 0 0 0 -8.8931 3.4042 10.0606 H 0 0 0 0 0 0 -7.0810 3.7788 11.7269 H 0 0 0 0 0 0 -4.6975 3.6125 11.0241 H 0 0 0 0 0 0 -4.1264 3.0768 8.6773 H 0 0 0 0 0 0 -12.3954 0.3888 -3.2749 O 0 5 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 34 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 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 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 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 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 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 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02687999 > -110.42 > 0.000105155 > 1 $$$$ ZINC02692565 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.6324 7.1202 -1.6262 C 0 0 0 0 0 0 -5.2808 6.6806 -0.3231 O 0 0 0 0 0 0 -3.9581 6.7563 0.0630 C 0 0 0 0 0 0 -2.9172 7.2110 -0.7812 C 0 0 0 0 0 0 -1.5819 7.2655 -0.3247 C 0 0 0 0 0 0 -1.2887 6.8568 0.9977 C 0 0 0 0 0 0 -2.3149 6.3985 1.8586 C 0 0 0 0 0 0 -3.6422 6.3503 1.3789 C 0 0 0 0 0 0 -4.6393 5.9200 2.2153 O 0 0 0 0 0 0 -4.9428 4.5450 2.0574 C 0 0 0 0 0 0 -2.0997 5.9804 3.1560 O 0 0 0 0 0 0 -0.7881 6.0708 3.6907 C 0 0 0 0 0 0 -0.5215 7.7553 -1.2523 C 0 0 0 0 0 0 -0.7555 8.1281 -2.4041 O 0 0 0 0 0 0 0.7149 7.7466 -0.6920 O 0 0 0 0 0 0 1.8168 8.1777 -1.3922 C 0 0 0 0 0 0 2.8955 7.2887 -1.5719 C 0 0 0 0 0 0 4.0511 7.7049 -2.2593 C 0 0 0 0 0 0 4.1373 9.0164 -2.7645 C 0 0 0 0 0 0 3.0687 9.9244 -2.5821 C 0 0 0 0 0 0 1.9156 9.4986 -1.8880 C 0 0 0 0 0 0 3.1282 11.3010 -3.0973 C 0 0 0 0 0 0 4.1634 11.7588 -3.7054 N 0 0 0 0 0 0 4.1088 13.0396 -4.1429 N 0 0 0 0 0 0 5.1024 13.6719 -4.7844 C 0 0 0 0 0 0 6.1864 13.1509 -5.0440 O 0 0 0 0 0 0 4.8341 15.1211 -5.1973 C 0 0 0 0 0 0 3.5144 15.5000 -4.8034 O 0 0 0 0 0 0 3.0821 16.7796 -5.0909 C 0 0 0 0 0 0 3.8872 17.7435 -5.7502 C 0 0 0 0 0 0 3.3916 19.0337 -6.0153 C 0 0 0 0 0 0 2.0865 19.3837 -5.6279 C 0 0 0 0 0 0 1.2713 18.4410 -4.9726 C 0 0 0 0 0 0 1.7668 17.1385 -4.7033 C 0 0 0 0 0 0 0.9304 16.2081 -4.0450 C 0 0 0 0 0 0 -0.3764 16.5665 -3.6607 C 0 0 0 0 0 0 -0.8606 17.8599 -3.9307 C 0 0 0 0 0 0 -0.0380 18.7957 -4.5857 C 0 0 0 0 0 0 -6.7084 7.0132 -1.7626 H 0 0 0 0 0 0 -5.1422 6.5213 -2.3949 H 0 0 0 0 0 0 -5.3852 8.1725 -1.7729 H 0 0 0 0 0 0 -3.1261 7.5258 -1.7926 H 0 0 0 0 0 0 -0.2693 6.8971 1.3475 H 0 0 0 0 0 0 -5.7248 4.2610 2.7612 H 0 0 0 0 0 0 -5.3026 4.3285 1.0507 H 0 0 0 0 0 0 -4.0686 3.9239 2.2576 H 0 0 0 0 0 0 -0.7995 5.7327 4.7268 H 0 0 0 0 0 0 -0.0903 5.4346 3.1447 H 0 0 0 0 0 0 -0.4242 7.0992 3.6842 H 0 0 0 0 0 0 2.8365 6.2819 -1.1840 H 0 0 0 0 0 0 4.8740 7.0189 -2.4004 H 0 0 0 0 0 0 5.0308 9.3216 -3.2927 H 0 0 0 0 0 0 1.0937 10.1840 -1.7387 H 0 0 0 0 0 0 2.2543 11.9376 -2.9474 H 0 0 0 0 0 0 3.2560 13.5541 -3.9763 H 0 0 0 0 0 0 5.5785 15.7585 -4.7180 H 0 0 0 0 0 0 4.9518 15.1990 -6.2790 H 0 0 0 0 0 0 4.8947 17.5219 -6.0664 H 0 0 0 0 0 0 4.0160 19.7579 -6.5182 H 0 0 0 0 0 0 1.7155 20.3769 -5.8361 H 0 0 0 0 0 0 1.2840 15.2116 -3.8302 H 0 0 0 0 0 0 -1.0082 15.8482 -3.1586 H 0 0 0 0 0 0 -1.8630 18.1349 -3.6360 H 0 0 0 0 0 0 -0.4176 19.7864 -4.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 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 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02692565 > 47.6204 > 5.69923e-05 > 1 $$$$ ZINC02692571 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 8.0702 16.9040 -5.4765 C 0 0 0 0 0 0 8.9350 17.5203 -4.5345 O 0 0 0 0 0 0 8.5771 17.5025 -3.2018 C 0 0 0 0 0 0 7.3720 16.9392 -2.7186 C 0 0 0 0 0 0 7.0645 16.9520 -1.3403 C 0 0 0 0 0 0 7.9801 17.5395 -0.4357 C 0 0 0 0 0 0 9.1911 18.1086 -0.8980 C 0 0 0 0 0 0 9.4756 18.0864 -2.2810 C 0 0 0 0 0 0 10.6539 18.6246 -2.7290 O 0 0 0 0 0 0 10.5206 19.9637 -3.1724 C 0 0 0 0 0 0 10.1253 18.7017 -0.0733 O 0 0 0 0 0 0 9.9003 18.6896 1.3279 C 0 0 0 0 0 0 5.7828 16.3428 -0.8811 C 0 0 0 0 0 0 4.9757 15.8153 -1.6496 O 0 0 0 0 0 0 5.6078 16.4315 0.4620 O 0 0 0 0 0 0 4.4892 15.9121 1.0695 C 0 0 0 0 0 0 3.6676 16.7723 1.8253 C 0 0 0 0 0 0 2.5299 16.2695 2.4841 C 0 0 0 0 0 0 2.2119 14.9005 2.3968 C 0 0 0 0 0 0 3.0328 14.0218 1.6526 C 0 0 0 0 0 0 4.1736 14.5352 0.9986 C 0 0 0 0 0 0 2.7280 12.5868 1.5430 C 0 0 0 0 0 0 1.7243 12.0541 2.1428 N 0 0 0 0 0 0 1.5328 10.7240 1.9701 N 0 0 0 0 0 0 0.5413 10.0163 2.5312 C 0 0 0 0 0 0 -0.3081 10.5051 3.2752 O 0 0 0 0 0 0 0.4988 8.5215 2.2046 C 0 0 0 0 0 0 1.5807 8.1833 1.3353 O 0 0 0 0 0 0 1.7032 6.8722 0.9305 C 0 0 0 0 0 0 0.8253 5.8311 1.3236 C 0 0 0 0 0 0 1.0256 4.5159 0.8610 C 0 0 0 0 0 0 2.1022 4.2216 0.0017 C 0 0 0 0 0 0 2.3059 2.9060 -0.4635 C 0 0 0 0 0 0 3.3850 2.6205 -1.3227 C 0 0 0 0 0 0 4.2626 3.6484 -1.7189 C 0 0 0 0 0 0 4.0631 4.9640 -1.2567 C 0 0 0 0 0 0 2.9841 5.2551 -0.3962 C 0 0 0 0 0 0 2.7780 6.5693 0.0704 C 0 0 0 0 0 0 7.0954 17.3926 -5.5022 H 0 0 0 0 0 0 8.5063 16.9876 -6.4718 H 0 0 0 0 0 0 7.9389 15.8423 -5.2630 H 0 0 0 0 0 0 6.6640 16.4878 -3.3973 H 0 0 0 0 0 0 7.7463 17.5506 0.6171 H 0 0 0 0 0 0 10.1598 20.6093 -2.3704 H 0 0 0 0 0 0 11.4913 20.3395 -3.4949 H 0 0 0 0 0 0 9.8344 20.0384 -4.0170 H 0 0 0 0 0 0 9.8231 17.6712 1.7113 H 0 0 0 0 0 0 10.7418 19.1669 1.8300 H 0 0 0 0 0 0 9.0007 19.2469 1.5920 H 0 0 0 0 0 0 3.9081 17.8232 1.8985 H 0 0 0 0 0 0 1.8988 16.9328 3.0579 H 0 0 0 0 0 0 1.3332 14.5286 2.9066 H 0 0 0 0 0 0 4.8111 13.8737 0.4298 H 0 0 0 0 0 0 3.3882 11.9728 0.9278 H 0 0 0 0 0 0 2.1827 10.2320 1.3734 H 0 0 0 0 0 0 -0.4595 8.2988 1.7329 H 0 0 0 0 0 0 0.5652 7.9624 3.1390 H 0 0 0 0 0 0 -0.0120 6.0113 1.9802 H 0 0 0 0 0 0 0.3474 3.7341 1.1701 H 0 0 0 0 0 0 1.6376 2.1116 -0.1647 H 0 0 0 0 0 0 3.5393 1.6119 -1.6780 H 0 0 0 0 0 0 5.0898 3.4277 -2.3780 H 0 0 0 0 0 0 4.7413 5.7459 -1.5660 H 0 0 0 0 0 0 3.4500 7.3582 -0.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 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 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 38 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 M END > ZINC02692571 > 44.0303 > 7.66904e-05 > 1 $$$$ ZINC02693920 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 8.0551 3.8041 -0.2722 C 0 0 0 0 0 0 6.6517 3.2352 -0.2661 C 0 0 0 0 0 0 6.4507 1.8423 -0.3296 C 0 0 0 0 0 0 5.1439 1.3151 -0.3267 C 0 0 0 0 0 0 4.0157 2.1688 -0.2619 C 0 0 0 0 0 0 4.2333 3.5672 -0.2007 C 0 0 0 0 0 0 5.5389 4.0967 -0.2034 C 0 0 0 0 0 0 2.6405 1.6120 -0.2589 C 0 0 0 0 0 0 2.5069 0.2876 -0.3189 N 0 0 0 0 0 0 1.2665 -0.2243 -0.3167 C 0 0 0 0 0 0 0.1346 0.5933 -0.2536 C 0 0 0 0 0 0 0.3887 1.9671 -0.1938 C 0 0 0 0 0 0 1.6274 2.4746 -0.1963 N 0 0 0 0 0 0 -0.9162 3.1499 -0.1097 S 0 0 0 0 0 0 -0.1085 4.7844 -0.0492 C 0 0 0 0 0 0 -1.0633 5.9751 0.0281 C 0 0 0 0 0 0 -0.5874 7.1078 0.0710 O 0 0 0 0 0 0 -2.3754 5.6863 0.0436 N 0 0 0 0 0 0 -3.5172 6.5269 0.1086 C 0 0 0 0 0 0 -3.4733 7.9404 0.1740 C 0 0 0 0 0 0 -4.6708 8.6804 0.2355 C 0 0 0 0 0 0 -5.9142 8.0177 0.2321 C 0 0 0 0 0 0 -5.9714 6.6094 0.1671 C 0 0 0 0 0 0 -4.7682 5.8770 0.1059 C 0 0 0 0 0 0 -7.2927 5.8914 0.1628 C 0 0 0 0 0 0 -7.2919 4.6406 0.1040 O 0 0 0 0 0 0 -1.2580 0.0016 -0.2519 C 0 0 0 0 0 0 -1.2481 -1.5127 -0.3240 C 0 0 0 0 0 0 -2.4741 -2.2077 -0.3307 C 0 0 0 0 0 0 -2.4906 -3.6129 -0.3971 C 0 0 0 0 0 0 -1.2802 -4.3279 -0.4570 C 0 0 0 0 0 0 -0.0494 -3.6392 -0.4506 C 0 0 0 0 0 0 -0.0258 -2.2277 -0.3841 C 0 0 0 0 0 0 1.1973 -1.5942 -0.3803 O 0 0 0 0 0 0 1.2526 -4.4133 -0.5153 C 0 0 0 0 0 0 8.3753 4.0022 -1.2952 H 0 0 0 0 0 0 8.0983 4.7380 0.2891 H 0 0 0 0 0 0 8.7602 3.1068 0.1810 H 0 0 0 0 0 0 7.2949 1.1700 -0.3813 H 0 0 0 0 0 0 5.0087 0.2442 -0.3753 H 0 0 0 0 0 0 3.3942 4.2459 -0.1515 H 0 0 0 0 0 0 5.6780 5.1674 -0.1576 H 0 0 0 0 0 0 0.5547 4.8179 0.8153 H 0 0 0 0 0 0 0.5172 4.9013 -0.9342 H 0 0 0 0 0 0 -2.5803 4.6985 0.0015 H 0 0 0 0 0 0 -2.5397 8.4798 0.1786 H 0 0 0 0 0 0 -4.6391 9.7579 0.2855 H 0 0 0 0 0 0 -6.8379 8.5777 0.2790 H 0 0 0 0 0 0 -4.8328 4.7993 0.0566 H 0 0 0 0 0 0 -1.7791 0.3120 0.6547 H 0 0 0 0 0 0 -1.8167 0.3954 -1.1020 H 0 0 0 0 0 0 -3.4068 -1.6631 -0.2849 H 0 0 0 0 0 0 -3.4331 -4.1412 -0.4020 H 0 0 0 0 0 0 -1.3029 -5.4066 -0.5077 H 0 0 0 0 0 0 1.8586 -4.2028 0.3664 H 0 0 0 0 0 0 1.0801 -5.4884 -0.5626 H 0 0 0 0 0 0 1.8208 -4.1190 -1.3980 H 0 0 0 0 0 0 -8.3446 6.5662 0.2180 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 34 1 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 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 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 25 26 2 0 0 0 25 58 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC02693920 > -112.52 > 0.000173509 > 1 $$$$ ZINC02696492 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.1691 -5.1983 1.3626 C 0 0 0 0 0 0 -3.9785 -4.3617 0.9422 C 0 0 0 0 0 0 -3.0691 -4.8567 -0.0147 C 0 0 0 0 0 0 -1.9565 -4.0847 -0.3997 C 0 0 0 0 0 0 -1.7481 -2.8090 0.1714 C 0 0 0 0 0 0 -2.6558 -2.3175 1.1367 C 0 0 0 0 0 0 -3.7671 -3.0926 1.5189 C 0 0 0 0 0 0 -0.6342 -2.0141 -0.2358 N 0 0 0 0 0 0 0.5293 -2.1576 0.4588 C 0 0 0 0 0 0 0.6744 -2.9292 1.4124 O 0 0 0 0 0 0 1.6837 -1.3102 0.0095 C 0 0 0 0 0 0 2.9394 -1.3724 0.6526 C 0 0 0 0 0 0 4.0011 -0.5628 0.2046 C 0 0 0 0 0 0 3.8082 0.3081 -0.8850 C 0 0 0 0 0 0 2.5557 0.3699 -1.5262 C 0 0 0 0 0 0 1.4893 -0.4382 -1.0821 C 0 0 0 0 0 0 0.2559 -0.3599 -1.7336 N 0 0 0 0 0 0 -0.7305 -1.1030 -1.3277 C 0 0 0 0 0 0 -2.3892 -1.0832 -2.1056 S 0 0 0 0 0 0 -2.1560 0.1543 -3.4229 C 0 0 0 0 0 0 -3.3910 0.4160 -4.2860 C 0 0 0 0 0 0 -3.3202 1.2366 -5.1977 O 0 0 0 0 0 0 -4.5088 -0.2717 -4.0037 N 0 0 0 0 0 0 -5.6751 -0.1447 -4.6808 N 0 0 0 0 0 0 -6.6567 -0.8724 -4.2904 C 0 0 0 0 0 0 -7.9545 -0.8435 -4.9144 C 0 0 0 0 0 0 -8.9385 -1.6392 -4.4470 C 0 0 0 0 0 0 -10.3190 -1.7302 -4.9707 C 0 0 0 0 0 0 -10.7370 -0.9412 -6.0685 C 0 0 0 0 0 0 -12.0500 -1.0300 -6.5640 C 0 0 0 0 0 0 -12.9646 -1.9117 -5.9661 C 0 0 0 0 0 0 -12.5647 -2.7027 -4.8742 C 0 0 0 0 0 0 -11.2429 -2.6225 -4.3647 C 0 0 0 0 0 0 -10.8034 -3.3786 -3.2950 O 0 0 0 0 0 0 -11.7131 -4.2765 -2.6763 C 0 0 0 0 0 0 -4.9025 -5.8299 2.2103 H 0 0 0 0 0 0 -6.0070 -4.5653 1.6560 H 0 0 0 0 0 0 -5.5024 -5.8407 0.5471 H 0 0 0 0 0 0 -3.2167 -5.8335 -0.4525 H 0 0 0 0 0 0 -1.2639 -4.4770 -1.1307 H 0 0 0 0 0 0 -2.5020 -1.3483 1.5892 H 0 0 0 0 0 0 -4.4524 -2.7109 2.2622 H 0 0 0 0 0 0 3.0883 -2.0410 1.4894 H 0 0 0 0 0 0 4.9620 -0.6105 0.6968 H 0 0 0 0 0 0 4.6215 0.9299 -1.2301 H 0 0 0 0 0 0 2.4164 1.0412 -2.3618 H 0 0 0 0 0 0 -1.8465 1.0989 -2.9746 H 0 0 0 0 0 0 -1.3450 -0.1684 -4.0763 H 0 0 0 0 0 0 -4.4994 -0.9322 -3.2397 H 0 0 0 0 0 0 -6.5655 -1.5654 -3.4517 H 0 0 0 0 0 0 -8.0966 -0.1745 -5.7487 H 0 0 0 0 0 0 -8.7239 -2.2848 -3.6066 H 0 0 0 0 0 0 -10.0590 -0.2545 -6.5498 H 0 0 0 0 0 0 -12.3531 -0.4204 -7.4031 H 0 0 0 0 0 0 -13.9741 -1.9821 -6.3446 H 0 0 0 0 0 0 -13.2982 -3.3665 -4.4445 H 0 0 0 0 0 0 -12.5708 -3.7493 -2.2561 H 0 0 0 0 0 0 -12.0610 -5.0376 -3.3760 H 0 0 0 0 0 0 -11.2096 -4.7895 -1.8570 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02696492 > 36.857 > 7.40494e-05 > 1 $$$$ ZINC02697511 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.8640 -7.1136 -2.8888 C 0 0 0 0 0 0 -1.4553 -5.8134 -2.2283 C 0 0 0 0 0 0 -0.8196 -4.8063 -2.9829 C 0 0 0 0 0 0 -0.4370 -3.5977 -2.3705 C 0 0 0 0 0 0 -0.6929 -3.3882 -0.9966 C 0 0 0 0 0 0 -1.3265 -4.4000 -0.2403 C 0 0 0 0 0 0 -1.7075 -5.6071 -0.8565 C 0 0 0 0 0 0 -0.3273 -2.1539 -0.3790 N 0 0 0 0 0 0 0.9164 -2.0699 0.1713 C 0 0 0 0 0 0 1.7393 -2.9912 0.1647 O 0 0 0 0 0 0 1.2739 -0.7629 0.8167 C 0 0 0 0 0 0 2.5342 -0.5578 1.4200 C 0 0 0 0 0 0 2.8360 0.6817 2.0169 C 0 0 0 0 0 0 1.8794 1.7150 2.0109 C 0 0 0 0 0 0 0.6226 1.5101 1.4091 C 0 0 0 0 0 0 0.3149 0.2715 0.8101 C 0 0 0 0 0 0 -0.9380 0.0913 0.2190 N 0 0 0 0 0 0 -1.2266 -1.0488 -0.3352 C 0 0 0 0 0 0 -2.8354 -1.3956 -1.1399 S 0 0 0 0 0 0 -3.7088 0.1850 -0.8951 C 0 0 0 0 0 0 -5.1272 0.2339 -1.4642 C 0 0 0 0 0 0 -5.7501 1.2930 -1.4245 O 0 0 0 0 0 0 -5.6296 -0.8957 -1.9887 N 0 0 0 0 0 0 -6.8747 -1.0107 -2.5063 N 0 0 0 0 0 0 -7.1819 -2.1369 -3.0449 C 0 0 0 0 0 0 -8.5111 -2.4358 -3.6317 C 0 0 0 0 0 0 -9.2830 -1.4978 -4.3917 C 0 0 0 0 0 0 -8.8305 -0.1887 -4.7117 C 0 0 0 0 0 0 -9.6262 0.7013 -5.4575 C 0 0 0 0 0 0 -10.8936 0.3035 -5.9122 C 0 0 0 0 0 0 -11.3579 -0.9909 -5.6255 C 0 0 0 0 0 0 -10.5616 -1.8854 -4.8797 C 0 0 0 0 0 0 -11.0560 -3.1770 -4.6347 C 0 0 0 0 0 0 -10.2884 -4.1034 -3.9155 C 0 0 0 0 0 0 -9.0145 -3.7495 -3.4100 C 0 0 0 0 0 0 -8.2341 -4.6402 -2.6924 O 0 0 0 0 0 0 -8.7528 -5.9296 -2.3975 C 0 0 0 0 0 0 -1.1919 -7.3603 -3.7113 H 0 0 0 0 0 0 -1.8365 -7.9381 -2.1757 H 0 0 0 0 0 0 -2.8768 -7.0335 -3.2839 H 0 0 0 0 0 0 -0.6184 -4.9577 -4.0337 H 0 0 0 0 0 0 0.0537 -2.8353 -2.9584 H 0 0 0 0 0 0 -1.5208 -4.2555 0.8128 H 0 0 0 0 0 0 -2.1899 -6.3754 -0.2696 H 0 0 0 0 0 0 3.2691 -1.3509 1.4249 H 0 0 0 0 0 0 3.8004 0.8386 2.4785 H 0 0 0 0 0 0 2.1091 2.6664 2.4682 H 0 0 0 0 0 0 -0.1058 2.3085 1.4088 H 0 0 0 0 0 0 -3.7630 0.4018 0.1720 H 0 0 0 0 0 0 -3.1292 0.9866 -1.3537 H 0 0 0 0 0 0 -5.0586 -1.7284 -2.0069 H 0 0 0 0 0 0 -6.4486 -2.9452 -3.0538 H 0 0 0 0 0 0 -7.8636 0.1739 -4.4021 H 0 0 0 0 0 0 -9.2586 1.6931 -5.6787 H 0 0 0 0 0 0 -11.5050 0.9872 -6.4833 H 0 0 0 0 0 0 -12.3302 -1.2941 -5.9859 H 0 0 0 0 0 0 -12.0270 -3.4692 -5.0077 H 0 0 0 0 0 0 -10.7094 -5.0849 -3.7643 H 0 0 0 0 0 0 -8.9367 -6.5038 -3.3066 H 0 0 0 0 0 0 -8.0246 -6.4815 -1.8033 H 0 0 0 0 0 0 -9.6723 -5.8672 -1.8138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 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 18 19 1 0 0 0 19 20 1 0 0 0 20 21 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 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 35 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02697511 > 57.5296 > 8.12773e-05 > 1 $$$$ ZINC02697760 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.9724 7.0596 5.6130 C 0 0 0 0 0 0 5.8797 5.9032 5.1734 C 0 0 0 0 0 0 5.4190 4.6152 5.6962 N 0 0 0 0 0 0 6.0625 4.2574 6.9618 C 0 0 0 0 0 0 7.3038 3.3816 6.7477 C 0 0 0 0 0 0 4.4899 3.8357 5.0715 C 0 0 0 0 0 0 4.1989 2.5282 5.5332 C 0 0 0 0 0 0 3.2405 1.7213 4.8894 C 0 0 0 0 0 0 2.5418 2.1983 3.7629 C 0 0 0 0 0 0 2.8213 3.4992 3.2925 C 0 0 0 0 0 0 3.7808 4.3032 3.9377 C 0 0 0 0 0 0 1.5455 1.3344 3.1100 C 0 0 0 0 0 0 0.8787 1.7164 2.0798 N 0 0 0 0 0 0 -0.0131 0.8411 1.5584 N 0 0 0 0 0 0 -0.7825 1.0925 0.4866 C 0 0 0 0 0 0 -0.7495 2.1551 -0.1307 O 0 0 0 0 0 0 -1.7409 -0.0052 0.0232 C 0 0 0 0 0 0 -1.7011 -1.5341 1.0146 S 0 0 0 0 0 0 -2.9545 -2.5551 0.1526 C 0 0 0 0 0 0 -3.6154 -2.1433 -0.8884 N 0 0 0 0 0 0 -4.5547 -2.9875 -1.4856 C 0 0 0 0 0 0 -5.2683 -2.5356 -2.6143 C 0 0 0 0 0 0 -6.2203 -3.3692 -3.2330 C 0 0 0 0 0 0 -6.4638 -4.6601 -2.7259 C 0 0 0 0 0 0 -5.7538 -5.1168 -1.5985 C 0 0 0 0 0 0 -4.7995 -4.2807 -0.9785 C 0 0 0 0 0 0 -4.0238 -4.7328 0.2241 C 0 0 0 0 0 0 -4.2200 -5.8611 0.6872 O 0 0 0 0 0 0 -3.1298 -3.8425 0.7389 N 0 0 0 0 0 0 -2.3795 -4.2498 1.8835 C 0 0 0 0 0 0 -1.1343 -4.8993 1.7217 C 0 0 0 0 0 0 -0.3888 -5.2856 2.8521 C 0 0 0 0 0 0 -0.8829 -5.0276 4.1455 C 0 0 0 0 0 0 -2.1254 -4.3854 4.3107 C 0 0 0 0 0 0 -2.8746 -3.9971 3.1833 C 0 0 0 0 0 0 5.3327 8.0069 5.2118 H 0 0 0 0 0 0 3.9475 6.9229 5.2688 H 0 0 0 0 0 0 4.9472 7.1489 6.6991 H 0 0 0 0 0 0 6.8979 6.0974 5.5148 H 0 0 0 0 0 0 5.9547 5.8666 4.0861 H 0 0 0 0 0 0 6.3517 5.1632 7.4974 H 0 0 0 0 0 0 5.3511 3.7606 7.6221 H 0 0 0 0 0 0 7.7657 3.1267 7.7015 H 0 0 0 0 0 0 7.0588 2.4500 6.2384 H 0 0 0 0 0 0 8.0512 3.8999 6.1467 H 0 0 0 0 0 0 4.7090 2.1104 6.3862 H 0 0 0 0 0 0 3.0495 0.7293 5.2715 H 0 0 0 0 0 0 2.3000 3.8933 2.4314 H 0 0 0 0 0 0 3.9477 5.2908 3.5388 H 0 0 0 0 0 0 1.3835 0.3406 3.5310 H 0 0 0 0 0 0 -0.0894 -0.0534 2.0202 H 0 0 0 0 0 0 -2.7531 0.4002 0.0337 H 0 0 0 0 0 0 -1.5060 -0.2465 -1.0138 H 0 0 0 0 0 0 -5.0876 -1.5462 -3.0100 H 0 0 0 0 0 0 -6.7638 -3.0170 -4.0976 H 0 0 0 0 0 0 -7.1941 -5.2998 -3.2004 H 0 0 0 0 0 0 -5.9414 -6.1083 -1.2097 H 0 0 0 0 0 0 -0.7497 -5.1073 0.7333 H 0 0 0 0 0 0 0.5602 -5.7868 2.7269 H 0 0 0 0 0 0 -0.3126 -5.3308 5.0117 H 0 0 0 0 0 0 -2.5076 -4.1965 5.3035 H 0 0 0 0 0 0 -3.8299 -3.5106 3.3203 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 43 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 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 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 29 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 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02697760 > 32.0238 > 7.50031e-05 > 1 $$$$ ZINC02697782 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 4.6163 2.3651 -7.0269 C 0 0 0 0 0 0 3.4388 1.3859 -7.1165 C 0 0 0 0 0 0 2.9273 1.0213 -5.7939 N 0 0 0 0 0 0 3.5271 -0.2105 -5.2762 C 0 0 0 0 0 0 2.6784 -1.4452 -5.6057 C 0 0 0 0 0 0 1.9900 1.7449 -5.1146 C 0 0 0 0 0 0 1.5559 3.0058 -5.5873 C 0 0 0 0 0 0 0.5903 3.7537 -4.8881 C 0 0 0 0 0 0 0.0202 3.2718 -3.6914 C 0 0 0 0 0 0 0.4457 2.0061 -3.2039 C 0 0 0 0 0 0 1.4143 1.2662 -3.9117 C 0 0 0 0 0 0 -0.0519 1.4571 -2.0533 O 0 0 0 0 0 0 -0.9867 4.1285 -3.0284 C 0 0 0 0 0 0 -1.5768 3.8000 -1.9346 N 0 0 0 0 0 0 -2.4806 4.6676 -1.4232 N 0 0 0 0 0 0 -3.1685 4.4516 -0.2902 C 0 0 0 0 0 0 -3.0334 3.4344 0.3865 O 0 0 0 0 0 0 -4.1577 5.5253 0.1644 C 0 0 0 0 0 0 -4.2651 6.9829 -0.9242 S 0 0 0 0 0 0 -5.5191 7.9935 -0.0506 C 0 0 0 0 0 0 -6.0905 7.6195 1.0556 N 0 0 0 0 0 0 -7.0376 8.4522 1.6566 C 0 0 0 0 0 0 -7.6541 8.0416 2.8561 C 0 0 0 0 0 0 -8.6119 8.8645 3.4799 C 0 0 0 0 0 0 -8.9585 10.1033 2.9073 C 0 0 0 0 0 0 -8.3459 10.5188 1.7091 C 0 0 0 0 0 0 -7.3856 9.6934 1.0838 C 0 0 0 0 0 0 -6.7119 10.1024 -0.1933 C 0 0 0 0 0 0 -6.9993 11.1846 -0.7149 O 0 0 0 0 0 0 -5.8022 9.2270 -0.7063 N 0 0 0 0 0 0 -5.1476 9.5938 -1.9211 C 0 0 0 0 0 0 -3.9334 10.3170 -1.8828 C 0 0 0 0 0 0 -3.2816 10.6638 -3.0818 C 0 0 0 0 0 0 -3.8386 10.2928 -4.3210 C 0 0 0 0 0 0 -5.0506 9.5768 -4.3633 C 0 0 0 0 0 0 -5.7063 9.2277 -3.1670 C 0 0 0 0 0 0 4.9811 2.6225 -8.0213 H 0 0 0 0 0 0 4.3357 3.2914 -6.5264 H 0 0 0 0 0 0 5.4479 1.9291 -6.4729 H 0 0 0 0 0 0 3.7595 0.4883 -7.6481 H 0 0 0 0 0 0 2.6397 1.8009 -7.7314 H 0 0 0 0 0 0 4.5260 -0.3401 -5.6960 H 0 0 0 0 0 0 3.6871 -0.1320 -4.2003 H 0 0 0 0 0 0 3.1428 -2.3490 -5.2112 H 0 0 0 0 0 0 1.6786 -1.3743 -5.1777 H 0 0 0 0 0 0 2.5693 -1.5724 -6.6828 H 0 0 0 0 0 0 1.9587 3.4325 -6.4920 H 0 0 0 0 0 0 0.2926 4.7119 -5.2875 H 0 0 0 0 0 0 1.6966 0.3095 -3.5022 H 0 0 0 0 0 0 -0.6990 2.0207 -1.6389 H 0 0 0 0 0 0 -1.2260 5.0802 -3.5060 H 0 0 0 0 0 0 -2.6334 5.5230 -1.9383 H 0 0 0 0 0 0 -5.1440 5.0675 0.2460 H 0 0 0 0 0 0 -3.8735 5.8483 1.1663 H 0 0 0 0 0 0 -7.3941 7.0923 3.3025 H 0 0 0 0 0 0 -9.0808 8.5442 4.3990 H 0 0 0 0 0 0 -9.6934 10.7349 3.3858 H 0 0 0 0 0 0 -8.6126 11.4703 1.2699 H 0 0 0 0 0 0 -3.5017 10.6122 -0.9370 H 0 0 0 0 0 0 -2.3568 11.2218 -3.0511 H 0 0 0 0 0 0 -3.3407 10.5663 -5.2402 H 0 0 0 0 0 0 -5.4820 9.3016 -5.3150 H 0 0 0 0 0 0 -6.6395 8.6842 -3.2100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 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 47 1 0 0 0 8 9 1 0 0 0 8 48 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 49 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 30 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC02697782 > 40.9693 > 0.000113501 > 1 $$$$ ZINC02697858 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.1539 -2.3769 2.0444 C 0 0 0 0 0 0 -1.1602 -3.1462 1.1593 C 0 0 0 0 0 0 -1.6075 -3.2586 -0.2245 N 0 0 0 0 0 0 -2.1158 -4.3294 -0.8783 C 0 0 0 0 0 0 -2.3701 -4.0770 -2.1664 N 0 0 0 0 0 0 -2.0138 -2.7668 -2.3758 N 0 0 0 0 0 0 -1.5620 -2.3292 -1.2009 C 0 0 0 0 0 0 -0.9375 -0.7023 -0.9192 S 0 0 0 0 0 0 -1.3054 0.0390 -2.5489 C 0 0 0 0 0 0 -0.9296 1.5148 -2.6813 C 0 0 0 0 0 0 -1.2427 2.1461 -3.6900 O 0 0 0 0 0 0 -0.2539 2.0835 -1.6764 N 0 0 0 0 0 0 0.1163 3.4224 -1.7306 N 0 0 0 0 0 0 0.6764 4.1012 -0.6598 C 0 0 0 0 0 0 0.9233 3.5343 0.5367 C 0 0 0 0 0 0 0.9352 5.5317 -0.9118 C 0 0 0 0 0 0 1.4679 5.9595 -2.1476 C 0 0 0 0 0 0 1.7245 7.3238 -2.3856 C 0 0 0 0 0 0 1.4618 8.2964 -1.3963 C 0 0 0 0 0 0 0.9368 7.8637 -0.1590 C 0 0 0 0 0 0 0.6790 6.5001 0.0824 C 0 0 0 0 0 0 1.7305 9.7251 -1.6480 C 0 0 0 0 0 0 2.3184 10.5384 -0.6525 C 0 0 0 0 0 0 2.5765 11.9026 -0.8904 C 0 0 0 0 0 0 2.2474 12.4749 -2.1329 C 0 0 0 0 0 0 1.6613 11.6790 -3.1341 C 0 0 0 0 0 0 1.4065 10.3150 -2.8909 C 0 0 0 0 0 0 -2.3508 -5.6459 -0.2928 C 0 0 0 0 0 0 -1.7586 -6.7850 -0.8772 C 0 0 0 0 0 0 -1.9678 -8.0612 -0.3189 C 0 0 0 0 0 0 -2.7752 -8.2073 0.8276 C 0 0 0 0 0 0 -3.3784 -7.0725 1.4075 C 0 0 0 0 0 0 -3.1681 -5.7971 0.8478 C 0 0 0 0 0 0 -3.0061 -9.5802 1.4243 C 0 0 0 0 0 0 -2.2847 -1.3505 1.7006 H 0 0 0 0 0 0 -3.1360 -2.8481 2.0562 H 0 0 0 0 0 0 -1.7980 -2.3326 3.0741 H 0 0 0 0 0 0 -0.9890 -4.1441 1.5634 H 0 0 0 0 0 0 -0.1894 -2.6492 1.1676 H 0 0 0 0 0 0 -2.3720 -0.0588 -2.7544 H 0 0 0 0 0 0 -0.7779 -0.5158 -3.3254 H 0 0 0 0 0 0 0.0039 1.5724 -0.8447 H 0 0 0 0 0 0 -0.1794 3.9191 -2.5658 H 0 0 0 0 0 0 1.3499 4.1097 1.3456 H 0 0 0 0 0 0 0.7150 2.4959 0.7413 H 0 0 0 0 0 0 1.6979 5.2394 -2.9193 H 0 0 0 0 0 0 2.1412 7.6220 -3.3365 H 0 0 0 0 0 0 0.7163 8.5851 0.6139 H 0 0 0 0 0 0 0.2665 6.2032 1.0352 H 0 0 0 0 0 0 2.5852 10.1114 0.3032 H 0 0 0 0 0 0 3.0291 12.5088 -0.1192 H 0 0 0 0 0 0 2.4441 13.5212 -2.3176 H 0 0 0 0 0 0 1.4043 12.1139 -4.0891 H 0 0 0 0 0 0 0.9475 9.7192 -3.6663 H 0 0 0 0 0 0 -1.1442 -6.6763 -1.7599 H 0 0 0 0 0 0 -1.5097 -8.9255 -0.7783 H 0 0 0 0 0 0 -4.0094 -7.1763 2.2786 H 0 0 0 0 0 0 -3.6456 -4.9361 1.2895 H 0 0 0 0 0 0 -2.1451 -10.2279 1.2566 H 0 0 0 0 0 0 -3.1730 -9.5157 2.4999 H 0 0 0 0 0 0 -3.8800 -10.0459 0.9681 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 38 1 0 0 0 2 39 1 0 0 0 3 7 1 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 7 8 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 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 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 22 1 0 0 0 20 21 1 0 0 0 20 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC02697858 > 7.09335 > 0.000127416 > 1 $$$$ ZINC02698362 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.9496 5.3956 3.9842 C 0 0 0 0 0 0 -2.0802 4.0487 3.2712 C 0 0 0 0 0 0 -0.8227 3.7242 2.6959 O 0 0 0 0 0 0 -0.7071 2.5441 1.9957 C 0 0 0 0 0 0 0.5544 2.2600 1.4357 C 0 0 0 0 0 0 0.7693 1.0787 0.7013 C 0 0 0 0 0 0 -0.2858 0.1612 0.5207 C 0 0 0 0 0 0 -1.5526 0.4341 1.0765 C 0 0 0 0 0 0 -1.7636 1.6178 1.8096 C 0 0 0 0 0 0 -0.0820 -1.0180 -0.2289 N 0 0 0 0 0 0 -0.6436 -1.3436 -1.4104 C 0 0 0 0 0 0 -0.2478 -2.5651 -1.7895 N 0 0 0 0 0 0 0.6075 -3.0341 -0.8024 N 0 0 0 0 0 0 0.6727 -2.0722 0.1203 C 0 0 0 0 0 0 1.6002 -2.1555 1.6205 S 0 0 0 0 0 0 2.3874 -3.7882 1.3819 C 0 0 0 0 0 0 3.3166 -4.2223 2.5159 C 0 0 0 0 0 0 3.9694 -5.2568 2.4020 O 0 0 0 0 0 0 3.3688 -3.4349 3.6002 N 0 0 0 0 0 0 4.1389 -3.6771 4.6892 N 0 0 0 0 0 0 4.0864 -2.8226 5.6468 C 0 0 0 0 0 0 4.8385 -2.9100 6.8881 C 0 0 0 0 0 0 4.6645 -1.9124 7.7867 C 0 0 0 0 0 0 5.3456 -1.7244 9.0799 C 0 0 0 0 0 0 4.6061 -1.2068 10.1649 C 0 0 0 0 0 0 5.2103 -1.0220 11.4240 C 0 0 0 0 0 0 6.5651 -1.3545 11.6103 C 0 0 0 0 0 0 7.3127 -1.8705 10.5353 C 0 0 0 0 0 0 6.7053 -2.0549 9.2779 C 0 0 0 0 0 0 5.7516 -4.1182 7.0781 C 0 0 0 0 0 0 -1.5619 -0.5295 -2.2034 C 0 0 0 0 0 0 -1.3432 0.8462 -2.4163 C 0 0 0 0 0 0 -2.2736 1.5759 -3.1778 C 0 0 0 0 0 0 -3.3879 0.9004 -3.7038 C 0 0 0 0 0 0 -3.6059 -0.4138 -3.5105 N 0 0 0 0 0 0 -2.7051 -1.1115 -2.7864 C 0 0 0 0 0 0 -1.1945 5.3498 4.7691 H 0 0 0 0 0 0 -1.6590 6.1803 3.2854 H 0 0 0 0 0 0 -2.8939 5.6882 4.4435 H 0 0 0 0 0 0 -2.8473 4.1163 2.4981 H 0 0 0 0 0 0 -2.3810 3.2825 3.9874 H 0 0 0 0 0 0 1.3653 2.9607 1.5731 H 0 0 0 0 0 0 1.7448 0.8822 0.2798 H 0 0 0 0 0 0 -2.3686 -0.2616 0.9416 H 0 0 0 0 0 0 -2.7468 1.7918 2.2190 H 0 0 0 0 0 0 1.6144 -4.5489 1.2678 H 0 0 0 0 0 0 2.9634 -3.7776 0.4559 H 0 0 0 0 0 0 2.8033 -2.5979 3.6105 H 0 0 0 0 0 0 3.4466 -1.9412 5.5728 H 0 0 0 0 0 0 3.9698 -1.1162 7.5551 H 0 0 0 0 0 0 3.5635 -0.9545 10.0377 H 0 0 0 0 0 0 4.6330 -0.6278 12.2475 H 0 0 0 0 0 0 7.0303 -1.2142 12.5755 H 0 0 0 0 0 0 8.3537 -2.1243 10.6729 H 0 0 0 0 0 0 7.2987 -2.4376 8.4614 H 0 0 0 0 0 0 6.7401 -3.9178 6.6646 H 0 0 0 0 0 0 5.8576 -4.3724 8.1326 H 0 0 0 0 0 0 5.3583 -5.0096 6.5870 H 0 0 0 0 0 0 -0.4749 1.3400 -2.0059 H 0 0 0 0 0 0 -2.1370 2.6317 -3.3602 H 0 0 0 0 0 0 -4.1231 1.4291 -4.2925 H 0 0 0 0 0 0 -2.9176 -2.1625 -2.6543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 M END > ZINC02698362 > 1.50255 > 8.36898e-05 > 1 $$$$ ZINC02699880 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 3.3056 2.9543 -3.1002 C 0 0 0 0 0 0 2.9398 3.7655 -1.8657 C 0 0 0 0 0 0 3.3977 3.4399 -0.6346 C 0 0 0 0 0 0 3.0932 4.0735 0.6597 C 0 0 0 0 0 0 4.1502 4.5498 1.4620 C 0 0 0 0 0 0 3.8846 5.1535 2.7068 C 0 0 0 0 0 0 2.5579 5.2756 3.1623 C 0 0 0 0 0 0 1.4980 4.7876 2.3743 C 0 0 0 0 0 0 1.7656 4.1845 1.1299 C 0 0 0 0 0 0 2.0822 4.9247 -2.0657 C 0 0 0 0 0 0 1.6015 5.2923 -3.1987 N 0 0 0 0 0 0 0.8239 6.4020 -3.2001 N 0 0 0 0 0 0 0.2378 6.9230 -4.2876 C 0 0 0 0 0 0 0.3476 6.4382 -5.4111 O 0 0 0 0 0 0 -0.6047 8.1833 -4.0874 C 0 0 0 0 0 0 -0.6602 8.7984 -2.3665 S 0 0 0 0 0 0 -1.7192 10.1918 -2.5993 C 0 0 0 0 0 0 -2.2387 10.5784 -3.7664 N 0 0 0 0 0 0 -3.0250 11.6877 -3.4874 N 0 0 0 0 0 0 -2.9250 11.9118 -2.1698 C 0 0 0 0 0 0 -2.1200 10.9935 -1.6006 N 0 0 0 0 0 0 -1.8014 10.8624 -0.2308 C 0 0 0 0 0 0 -2.8098 10.5299 0.6995 C 0 0 0 0 0 0 -2.4955 10.4127 2.0673 C 0 0 0 0 0 0 -1.1750 10.6259 2.5085 C 0 0 0 0 0 0 -0.1671 10.9575 1.5822 C 0 0 0 0 0 0 -0.4787 11.0773 0.2140 C 0 0 0 0 0 0 -3.6297 13.0034 -1.4973 C 0 0 0 0 0 0 -2.9927 13.7946 -0.5201 C 0 0 0 0 0 0 -3.6962 14.8273 0.1257 C 0 0 0 0 0 0 -5.0499 15.0904 -0.2001 C 0 0 0 0 0 0 -5.6915 14.3081 -1.1883 C 0 0 0 0 0 0 -4.9734 13.2688 -1.8301 C 0 0 0 0 0 0 -7.0082 14.6098 -1.4691 O 0 0 0 0 0 0 -7.6543 13.9089 -2.5212 C 0 0 0 0 0 0 -5.7984 16.0840 0.3960 O 0 0 0 0 0 0 -5.1789 16.9079 1.3715 C 0 0 0 0 0 0 2.4084 2.5621 -3.5815 H 0 0 0 0 0 0 3.8347 3.5753 -3.8246 H 0 0 0 0 0 0 3.9478 2.1093 -2.8510 H 0 0 0 0 0 0 4.0533 2.5838 -0.5597 H 0 0 0 0 0 0 5.1713 4.4587 1.1200 H 0 0 0 0 0 0 4.7003 5.5199 3.3133 H 0 0 0 0 0 0 2.3545 5.7349 4.1190 H 0 0 0 0 0 0 0.4803 4.8682 2.7280 H 0 0 0 0 0 0 0.9476 3.7965 0.5397 H 0 0 0 0 0 0 1.8654 5.4944 -1.1619 H 0 0 0 0 0 0 0.6819 6.8653 -2.3134 H 0 0 0 0 0 0 -0.2084 8.9645 -4.7370 H 0 0 0 0 0 0 -1.6188 7.9699 -4.4269 H 0 0 0 0 0 0 -3.8262 10.3674 0.3695 H 0 0 0 0 0 0 -3.2689 10.1599 2.7786 H 0 0 0 0 0 0 -0.9353 10.5350 3.5587 H 0 0 0 0 0 0 0.8459 11.1203 1.9217 H 0 0 0 0 0 0 0.2998 11.3332 -0.4908 H 0 0 0 0 0 0 -1.9595 13.6161 -0.2617 H 0 0 0 0 0 0 -3.1722 15.4065 0.8697 H 0 0 0 0 0 0 -5.4350 12.6529 -2.5869 H 0 0 0 0 0 0 -8.6653 14.2973 -2.6429 H 0 0 0 0 0 0 -7.1336 14.0435 -3.4703 H 0 0 0 0 0 0 -7.7356 12.8440 -2.2996 H 0 0 0 0 0 0 -5.8999 17.6421 1.7305 H 0 0 0 0 0 0 -4.8459 16.3258 2.2319 H 0 0 0 0 0 0 -4.3330 17.4548 0.9530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 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 20 28 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02699880 > 35.893 > 0.000119158 > 1 $$$$ ZINC02701473 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.6710 0.8967 6.0734 C 0 0 0 0 0 0 -5.4788 2.2917 5.8927 O 0 0 0 0 0 0 -4.7336 2.7083 4.8112 C 0 0 0 0 0 0 -4.5538 4.0967 4.6554 C 0 0 0 0 0 0 -3.8053 4.6107 3.5787 C 0 0 0 0 0 0 -3.2178 3.7423 2.6347 C 0 0 0 0 0 0 -3.4003 2.3516 2.7842 C 0 0 0 0 0 0 -4.1492 1.8354 3.8602 C 0 0 0 0 0 0 -2.4257 4.2784 1.5215 C 0 0 0 0 0 0 -1.2146 3.7754 0.9571 C 0 0 0 0 0 0 -0.9551 4.6478 -0.0643 C 0 0 0 0 0 0 -1.9111 5.6396 -0.0404 N 0 0 0 0 0 0 -2.8209 5.3975 0.9300 N 0 0 0 0 0 0 -2.0058 6.7883 -0.8670 C 0 0 0 0 0 0 -0.8658 7.2715 -1.5498 C 0 0 0 0 0 0 -0.9567 8.4139 -2.3690 C 0 0 0 0 0 0 -2.1864 9.0845 -2.5116 C 0 0 0 0 0 0 -3.3258 8.6133 -1.8316 C 0 0 0 0 0 0 -3.2354 7.4711 -1.0116 C 0 0 0 0 0 0 -0.3995 2.5755 1.3989 C 0 0 0 0 0 0 1.0274 2.6392 1.0264 N 0 0 0 0 0 0 1.8634 3.3896 1.9927 C 0 0 0 0 0 0 2.2986 4.7761 1.5245 C 0 0 0 0 0 0 3.5501 4.9792 0.9027 C 0 0 0 0 0 0 3.9205 6.2603 0.4525 C 0 0 0 0 0 0 3.0502 7.3524 0.6315 C 0 0 0 0 0 0 1.8089 7.1618 1.2678 C 0 0 0 0 0 0 1.4389 5.8796 1.7172 C 0 0 0 0 0 0 1.4180 2.2760 -0.2269 C 0 0 0 0 0 0 0.5971 2.0066 -1.1082 O 0 0 0 0 0 0 2.8506 2.1265 -0.3960 C 0 0 0 0 0 0 3.4302 2.2089 -1.6055 C 0 0 0 0 0 0 4.9474 2.0831 -1.8075 C 0 0 0 0 0 0 5.6509 2.5446 -0.8817 O 0 0 0 0 0 0 -6.2034 0.4554 5.2297 H 0 0 0 0 0 0 -4.7214 0.3785 6.2137 H 0 0 0 0 0 0 -6.2727 0.7293 6.9665 H 0 0 0 0 0 0 -4.9958 4.7749 5.3700 H 0 0 0 0 0 0 -3.6772 5.6785 3.4727 H 0 0 0 0 0 0 -2.9742 1.6734 2.0602 H 0 0 0 0 0 0 -4.2621 0.7648 3.9292 H 0 0 0 0 0 0 -0.1439 4.6555 -0.7782 H 0 0 0 0 0 0 0.0906 6.7796 -1.4450 H 0 0 0 0 0 0 -0.0789 8.7735 -2.8862 H 0 0 0 0 0 0 -2.2546 9.9598 -3.1412 H 0 0 0 0 0 0 -4.2708 9.1252 -1.9375 H 0 0 0 0 0 0 -4.1142 7.1143 -0.4942 H 0 0 0 0 0 0 -0.8258 1.6632 0.9778 H 0 0 0 0 0 0 -0.4852 2.4278 2.4753 H 0 0 0 0 0 0 2.7449 2.8069 2.2599 H 0 0 0 0 0 0 1.3381 3.5196 2.9389 H 0 0 0 0 0 0 4.2348 4.1559 0.7419 H 0 0 0 0 0 0 4.8736 6.3913 -0.0401 H 0 0 0 0 0 0 3.3364 8.3321 0.2790 H 0 0 0 0 0 0 1.1369 7.9959 1.4063 H 0 0 0 0 0 0 0.4811 5.7435 2.1986 H 0 0 0 0 0 0 3.4990 1.9391 0.4453 H 0 0 0 0 0 0 2.8353 2.3782 -2.4896 H 0 0 0 0 0 0 5.3132 1.4965 -2.8456 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 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 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 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 29 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 29 30 2 0 0 0 29 31 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 34 2 0 0 0 33 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02701473 > -11.9104 > 4.16401e-05 > 1 $$$$ ZINC02705017 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 2.7367 1.6806 2.5995 C 0 0 0 0 0 0 3.2769 0.7919 3.5663 O 0 0 0 0 0 0 3.0323 -0.5583 3.4227 C 0 0 0 0 0 0 2.1169 -1.0923 2.4862 C 0 0 0 0 0 0 1.9285 -2.4857 2.3768 C 0 0 0 0 0 0 2.6386 -3.3523 3.2321 C 0 0 0 0 0 0 3.5476 -2.8403 4.1887 C 0 0 0 0 0 0 3.7359 -1.4414 4.2717 C 0 0 0 0 0 0 4.6301 -0.9275 5.1741 O 0 0 0 0 0 0 4.0783 -0.7561 6.4680 C 0 0 0 0 0 0 4.2761 -3.6316 5.0532 O 0 0 0 0 0 0 4.0756 -5.0366 5.0155 C 0 0 0 0 0 0 1.0138 -3.0487 1.3831 C 0 0 0 0 0 0 0.2041 -4.0828 1.6490 N 0 0 0 0 0 0 -0.5013 -4.3499 0.4840 N 0 0 0 0 0 0 -0.0695 -3.4677 -0.4200 C 0 0 0 0 0 0 0.8605 -2.6539 0.1033 N 0 0 0 0 0 0 1.5592 -1.6248 -0.5668 C 0 0 0 0 0 0 0.8746 -0.4672 -0.9971 C 0 0 0 0 0 0 1.5789 0.5721 -1.6351 C 0 0 0 0 0 0 2.9674 0.4588 -1.8428 C 0 0 0 0 0 0 3.6523 -0.6953 -1.4152 C 0 0 0 0 0 0 2.9503 -1.7372 -0.7791 C 0 0 0 0 0 0 -0.6134 -3.3788 -2.0971 S 0 0 0 0 0 0 -1.9699 -4.6012 -2.0243 C 0 0 0 0 0 0 -2.7418 -4.7774 -3.3318 C 0 0 0 0 0 0 -3.8132 -5.3800 -3.3258 O 0 0 0 0 0 0 -2.1949 -4.2550 -4.4402 N 0 0 0 0 0 0 -2.7428 -4.3327 -5.6761 N 0 0 0 0 0 0 -2.1364 -3.7216 -6.6293 C 0 0 0 0 0 0 -2.6010 -3.7170 -8.0340 C 0 0 0 0 0 0 -1.5710 -3.6768 -9.0018 C 0 0 0 0 0 0 -1.8593 -3.6893 -10.3768 C 0 0 0 0 0 0 -3.1933 -3.7359 -10.8086 C 0 0 0 0 0 0 -4.2411 -3.7577 -9.8681 C 0 0 0 0 0 0 -3.9641 -3.7421 -8.4703 C 0 0 0 0 0 0 -5.0708 -3.7317 -7.5801 C 0 0 0 0 0 0 -6.3946 -3.7609 -8.0581 C 0 0 0 0 0 0 -6.6464 -3.7932 -9.4393 C 0 0 0 0 0 0 -5.5696 -3.7883 -10.3420 C 0 0 0 0 0 0 3.1049 2.6879 2.7930 H 0 0 0 0 0 0 3.0412 1.4069 1.5879 H 0 0 0 0 0 0 1.6479 1.7126 2.6538 H 0 0 0 0 0 0 1.5471 -0.4434 1.8411 H 0 0 0 0 0 0 2.4686 -4.4136 3.1310 H 0 0 0 0 0 0 4.8288 -0.3254 7.1305 H 0 0 0 0 0 0 3.2230 -0.0793 6.4442 H 0 0 0 0 0 0 3.7595 -1.7074 6.8961 H 0 0 0 0 0 0 3.0407 -5.2987 5.2396 H 0 0 0 0 0 0 4.3539 -5.4533 4.0466 H 0 0 0 0 0 0 4.7051 -5.5092 5.7694 H 0 0 0 0 0 0 -0.1903 -0.3713 -0.8378 H 0 0 0 0 0 0 1.0540 1.4572 -1.9651 H 0 0 0 0 0 0 3.5081 1.2574 -2.3313 H 0 0 0 0 0 0 4.7180 -0.7807 -1.5731 H 0 0 0 0 0 0 3.4852 -2.6164 -0.4484 H 0 0 0 0 0 0 -1.5677 -5.5726 -1.7354 H 0 0 0 0 0 0 -2.6771 -4.3051 -1.2486 H 0 0 0 0 0 0 -1.3239 -3.7510 -4.3545 H 0 0 0 0 0 0 -1.2055 -3.1920 -6.4191 H 0 0 0 0 0 0 -0.5353 -3.6529 -8.6939 H 0 0 0 0 0 0 -1.0572 -3.6687 -11.1003 H 0 0 0 0 0 0 -3.4091 -3.7483 -11.8674 H 0 0 0 0 0 0 -4.9434 -3.6979 -6.5102 H 0 0 0 0 0 0 -7.2175 -3.7595 -7.3578 H 0 0 0 0 0 0 -7.6627 -3.8173 -9.8052 H 0 0 0 0 0 0 -5.7707 -3.8056 -11.4032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 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 24 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC02705017 > 49.4225 > 6.49199e-05 > 1 $$$$ ZINC02705579 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8251 -7.0480 -2.7767 C 0 0 0 0 0 0 -1.2071 -5.8453 -3.4282 O 0 0 0 0 0 0 -1.9484 -5.9283 -4.5911 C 0 0 0 0 0 0 -2.3464 -7.1632 -5.1654 C 0 0 0 0 0 0 -3.1011 -7.1955 -6.3516 C 0 0 0 0 0 0 -3.4687 -5.9950 -6.9804 C 0 0 0 0 0 0 -3.0805 -4.7645 -6.4214 C 0 0 0 0 0 0 -2.3210 -4.7150 -5.2284 C 0 0 0 0 0 0 -1.9110 -3.4223 -4.6375 C 0 0 0 0 0 0 -2.1875 -2.1947 -5.1241 C 0 0 0 0 0 0 -1.7131 -1.0273 -4.4267 C 0 0 0 0 0 0 -1.9377 0.1693 -4.8304 N 0 0 0 0 0 0 -1.4332 1.1773 -4.0789 N 0 0 0 0 0 0 -1.5806 2.4805 -4.3656 C 0 0 0 0 0 0 -2.1950 2.8857 -5.3493 O 0 0 0 0 0 0 -0.9484 3.4965 -3.4135 C 0 0 0 0 0 0 -0.0648 2.7735 -1.9928 S 0 0 0 0 0 0 0.5240 4.2786 -1.1296 C 0 0 0 0 0 0 0.2855 5.4834 -1.5555 N 0 0 0 0 0 0 0.7725 6.5769 -0.8352 C 0 0 0 0 0 0 0.5109 7.8813 -1.3016 C 0 0 0 0 0 0 0.9918 8.9988 -0.5920 C 0 0 0 0 0 0 1.7373 8.8178 0.5888 C 0 0 0 0 0 0 2.0018 7.5170 1.0596 C 0 0 0 0 0 0 1.5195 6.3967 0.3478 C 0 0 0 0 0 0 1.7813 4.9960 0.8186 C 0 0 0 0 0 0 2.4329 4.8117 1.8516 O 0 0 0 0 0 0 1.2676 3.9930 0.0525 N 0 0 0 0 0 0 1.5031 2.6509 0.4795 C 0 0 0 0 0 0 0.5858 2.0095 1.3430 C 0 0 0 0 0 0 0.8107 0.6798 1.7480 C 0 0 0 0 0 0 1.9505 -0.0127 1.2955 C 0 0 0 0 0 0 2.8695 0.6248 0.4397 C 0 0 0 0 0 0 2.6490 1.9544 0.0318 C 0 0 0 0 0 0 -1.6955 -7.6247 -2.4609 H 0 0 0 0 0 0 -0.1924 -7.6649 -3.4162 H 0 0 0 0 0 0 -0.2506 -6.8050 -1.8829 H 0 0 0 0 0 0 -2.0852 -8.1077 -4.7149 H 0 0 0 0 0 0 -3.3979 -8.1424 -6.7788 H 0 0 0 0 0 0 -4.0485 -6.0153 -7.8919 H 0 0 0 0 0 0 -3.3788 -3.8608 -6.9286 H 0 0 0 0 0 0 -1.3339 -3.4976 -3.7263 H 0 0 0 0 0 0 -2.7576 -2.0439 -6.0274 H 0 0 0 0 0 0 -1.1420 -1.2344 -3.5194 H 0 0 0 0 0 0 -0.9159 0.9105 -3.2538 H 0 0 0 0 0 0 -0.2572 4.1158 -3.9859 H 0 0 0 0 0 0 -1.7358 4.1553 -3.0462 H 0 0 0 0 0 0 -0.0605 8.0294 -2.2070 H 0 0 0 0 0 0 0.7879 9.9959 -0.9546 H 0 0 0 0 0 0 2.1064 9.6751 1.1335 H 0 0 0 0 0 0 2.5744 7.3789 1.9664 H 0 0 0 0 0 0 -0.2886 2.5346 1.7007 H 0 0 0 0 0 0 0.1116 0.1925 2.4124 H 0 0 0 0 0 0 2.1248 -1.0310 1.6126 H 0 0 0 0 0 0 3.7485 0.0953 0.1011 H 0 0 0 0 0 0 3.3632 2.4370 -0.6201 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 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 13 14 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 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 28 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02705579 > 39.0063 > 0.000118487 > 1 $$$$ ZINC02705619 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.8162 6.0003 7.5485 C 0 0 0 0 0 0 7.7279 5.1738 6.2598 C 0 0 0 0 0 0 6.3758 4.4704 6.0985 C 0 0 0 0 0 0 6.3967 3.7372 4.8825 O 0 0 0 0 0 0 5.2736 3.0208 4.5321 C 0 0 0 0 0 0 5.3281 2.3051 3.3203 C 0 0 0 0 0 0 4.2280 1.5440 2.8797 C 0 0 0 0 0 0 3.0468 1.4851 3.6485 C 0 0 0 0 0 0 2.9868 2.2014 4.8654 C 0 0 0 0 0 0 4.0879 2.9624 5.3050 C 0 0 0 0 0 0 1.9116 0.6826 3.1660 C 0 0 0 0 0 0 0.8105 0.5910 3.8226 N 0 0 0 0 0 0 -0.1696 -0.1745 3.2869 N 0 0 0 0 0 0 -1.3727 -0.3677 3.8519 C 0 0 0 0 0 0 -1.7020 0.1388 4.9225 O 0 0 0 0 0 0 -2.3706 -1.2631 3.1166 C 0 0 0 0 0 0 -1.7708 -1.9567 1.5414 S 0 0 0 0 0 0 -3.2230 -2.9353 1.0027 C 0 0 0 0 0 0 -4.3254 -3.0102 1.6876 N 0 0 0 0 0 0 -5.3857 -3.7803 1.2032 C 0 0 0 0 0 0 -6.5787 -3.8578 1.9502 C 0 0 0 0 0 0 -7.6609 -4.6280 1.4817 C 0 0 0 0 0 0 -7.5557 -5.3253 0.2629 C 0 0 0 0 0 0 -6.3662 -5.2515 -0.4876 C 0 0 0 0 0 0 -5.2813 -4.4791 -0.0175 C 0 0 0 0 0 0 -3.9985 -4.3767 -0.7896 C 0 0 0 0 0 0 -3.8823 -4.9794 -1.8615 O 0 0 0 0 0 0 -3.0202 -3.6035 -0.2400 N 0 0 0 0 0 0 -1.7900 -3.4905 -0.9561 C 0 0 0 0 0 0 -1.6128 -2.4568 -1.9040 C 0 0 0 0 0 0 -0.3929 -2.3376 -2.5972 C 0 0 0 0 0 0 0.6519 -3.2488 -2.3490 C 0 0 0 0 0 0 0.4773 -4.2830 -1.4092 C 0 0 0 0 0 0 -0.7407 -4.4063 -0.7135 C 0 0 0 0 0 0 8.7885 6.4864 7.6324 H 0 0 0 0 0 0 7.0528 6.7786 7.5711 H 0 0 0 0 0 0 7.6819 5.3724 8.4299 H 0 0 0 0 0 0 8.5250 4.4295 6.2503 H 0 0 0 0 0 0 7.9023 5.8217 5.4001 H 0 0 0 0 0 0 5.5738 5.2102 6.0801 H 0 0 0 0 0 0 6.2049 3.7992 6.9418 H 0 0 0 0 0 0 6.2277 2.3430 2.7234 H 0 0 0 0 0 0 4.3016 1.0064 1.9456 H 0 0 0 0 0 0 2.0925 2.1721 5.4725 H 0 0 0 0 0 0 3.9945 3.4920 6.2405 H 0 0 0 0 0 0 2.0304 0.1564 2.2172 H 0 0 0 0 0 0 0.0377 -0.6202 2.4051 H 0 0 0 0 0 0 -2.6496 -2.0801 3.7825 H 0 0 0 0 0 0 -3.2746 -0.6829 2.9293 H 0 0 0 0 0 0 -6.6680 -3.3258 2.8868 H 0 0 0 0 0 0 -8.5726 -4.6834 2.0588 H 0 0 0 0 0 0 -8.3859 -5.9163 -0.0968 H 0 0 0 0 0 0 -6.2861 -5.7872 -1.4235 H 0 0 0 0 0 0 -2.4109 -1.7565 -2.1060 H 0 0 0 0 0 0 -0.2609 -1.5503 -3.3253 H 0 0 0 0 0 0 1.5849 -3.1598 -2.8867 H 0 0 0 0 0 0 1.2764 -4.9870 -1.2266 H 0 0 0 0 0 0 -0.8674 -5.2071 0.0012 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 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 13 14 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 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 28 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 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC02705619 > 41.3161 > 0.000113253 > 1 $$$$ ZINC02705661 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 10.0331 6.7320 8.6500 C 0 0 0 0 0 0 9.8377 5.9681 7.3355 C 0 0 0 0 0 0 8.4493 5.3201 7.2333 C 0 0 0 0 0 0 8.2521 4.5542 5.9166 C 0 0 0 0 0 0 6.8671 3.9060 5.8110 C 0 0 0 0 0 0 6.7850 3.2268 4.5664 O 0 0 0 0 0 0 5.6162 2.5663 4.2583 C 0 0 0 0 0 0 5.5685 1.9034 3.0166 C 0 0 0 0 0 0 4.4154 1.2015 2.6153 C 0 0 0 0 0 0 3.2826 1.1501 3.4543 C 0 0 0 0 0 0 3.3251 1.8136 4.7015 C 0 0 0 0 0 0 4.4793 2.5155 5.1018 C 0 0 0 0 0 0 2.0903 0.4100 3.0117 C 0 0 0 0 0 0 1.0292 0.3281 3.7325 N 0 0 0 0 0 0 -0.0103 -0.3782 3.2286 N 0 0 0 0 0 0 -1.1826 -0.5539 3.8603 C 0 0 0 0 0 0 -1.4256 -0.0839 4.9699 O 0 0 0 0 0 0 -2.2572 -1.3804 3.1530 C 0 0 0 0 0 0 -1.7827 -2.0245 1.5153 S 0 0 0 0 0 0 -3.3014 -2.9269 1.0294 C 0 0 0 0 0 0 -4.3613 -2.9932 1.7792 N 0 0 0 0 0 0 -5.4778 -3.7035 1.3313 C 0 0 0 0 0 0 -6.6244 -3.7721 2.1487 C 0 0 0 0 0 0 -7.7619 -4.4824 1.7181 C 0 0 0 0 0 0 -7.7587 -5.1285 0.4669 C 0 0 0 0 0 0 -6.6160 -5.0634 -0.3539 C 0 0 0 0 0 0 -5.4758 -4.3510 0.0782 C 0 0 0 0 0 0 -4.2402 -4.2597 -0.7687 C 0 0 0 0 0 0 -4.2135 -4.8182 -1.8702 O 0 0 0 0 0 0 -3.2013 -3.5462 -0.2506 N 0 0 0 0 0 0 -2.0144 -3.4449 -1.0380 C 0 0 0 0 0 0 -1.8574 -2.3772 -1.9511 C 0 0 0 0 0 0 -0.6792 -2.2704 -2.7148 C 0 0 0 0 0 0 0.3439 -3.2277 -2.5718 C 0 0 0 0 0 0 0.1889 -4.2957 -1.6668 C 0 0 0 0 0 0 -0.9875 -4.4068 -0.9010 C 0 0 0 0 0 0 9.3022 7.5346 8.7536 H 0 0 0 0 0 0 9.9297 6.0709 9.5110 H 0 0 0 0 0 0 11.0258 7.1808 8.6950 H 0 0 0 0 0 0 10.6087 5.2012 7.2480 H 0 0 0 0 0 0 9.9873 6.6509 6.4979 H 0 0 0 0 0 0 7.6814 6.0899 7.3229 H 0 0 0 0 0 0 8.3031 4.6395 8.0734 H 0 0 0 0 0 0 9.0160 3.7813 5.8235 H 0 0 0 0 0 0 8.3945 5.2311 5.0733 H 0 0 0 0 0 0 6.0937 4.6733 5.8744 H 0 0 0 0 0 0 6.7234 3.2044 6.6345 H 0 0 0 0 0 0 6.4302 1.9361 2.3660 H 0 0 0 0 0 0 4.4106 0.7034 1.6567 H 0 0 0 0 0 0 2.4697 1.7889 5.3624 H 0 0 0 0 0 0 4.4639 3.0061 6.0627 H 0 0 0 0 0 0 2.1301 -0.0777 2.0361 H 0 0 0 0 0 0 0.1250 -0.7916 2.3175 H 0 0 0 0 0 0 -2.5250 -2.2157 3.8006 H 0 0 0 0 0 0 -3.1485 -0.7613 3.0480 H 0 0 0 0 0 0 -6.6354 -3.2791 3.1104 H 0 0 0 0 0 0 -8.6374 -4.5312 2.3490 H 0 0 0 0 0 0 -8.6313 -5.6736 0.1363 H 0 0 0 0 0 0 -6.6144 -5.5598 -1.3146 H 0 0 0 0 0 0 -2.6395 -1.6412 -2.0725 H 0 0 0 0 0 0 -0.5629 -1.4569 -3.4162 H 0 0 0 0 0 0 1.2445 -3.1479 -3.1635 H 0 0 0 0 0 0 0.9707 -5.0346 -1.5650 H 0 0 0 0 0 0 -1.0997 -5.2334 -0.2138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 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 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 20 30 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 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC02705661 > 42.7219 > 6.83558e-05 > 1 $$$$ ZINC02706136 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 4.9500 -4.7403 -2.4455 C 0 0 0 0 0 0 4.4708 -5.6945 -1.3399 C 0 0 0 0 0 0 4.8739 -5.2603 -0.0070 N 0 0 0 0 0 0 5.8436 -5.7511 0.7999 C 0 0 0 0 0 0 5.8951 -5.1330 1.9838 N 0 0 0 0 0 0 4.9079 -4.1781 1.9581 N 0 0 0 0 0 0 4.3287 -4.2970 0.7640 C 0 0 0 0 0 0 2.9609 -3.3222 0.2214 S 0 0 0 0 0 0 2.9650 -2.0580 1.5423 C 0 0 0 0 0 0 1.9249 -0.9503 1.3742 C 0 0 0 0 0 0 1.9762 0.0422 2.0972 O 0 0 0 0 0 0 0.9855 -1.1305 0.4332 N 0 0 0 0 0 0 -0.0037 -0.2483 0.1549 N 0 0 0 0 0 0 -0.8499 -0.5852 -0.7517 C 0 0 0 0 0 0 -1.9758 0.2887 -1.1583 C 0 0 0 0 0 0 -2.1359 0.6125 -2.5420 C 0 0 0 0 0 0 -1.2401 0.1517 -3.5465 C 0 0 0 0 0 0 -1.4245 0.4895 -4.9008 C 0 0 0 0 0 0 -2.5062 1.2990 -5.2845 C 0 0 0 0 0 0 -3.3998 1.7729 -4.3093 C 0 0 0 0 0 0 -3.2178 1.4366 -2.9512 C 0 0 0 0 0 0 -4.1273 1.9362 -2.0057 C 0 0 0 0 0 0 -3.9851 1.6209 -0.6448 C 0 0 0 0 0 0 -2.9166 0.7937 -0.2042 C 0 0 0 0 0 0 -2.8500 0.4916 1.1836 C 0 0 0 0 0 0 -3.7932 1.0069 2.0926 C 0 0 0 0 0 0 -4.8334 1.8328 1.6369 C 0 0 0 0 0 0 -4.9290 2.1365 0.2686 C 0 0 0 0 0 0 6.7409 -6.8548 0.4739 C 0 0 0 0 0 0 7.5450 -6.8189 -0.6814 C 0 0 0 0 0 0 8.3958 -7.8974 -0.9848 C 0 0 0 0 0 0 8.4585 -9.0275 -0.1317 C 0 0 0 0 0 0 7.6623 -9.0620 1.0370 C 0 0 0 0 0 0 6.8081 -7.9704 1.3314 C 0 0 0 0 0 0 7.7667 -10.1834 1.8338 O 0 0 0 0 0 0 7.0618 -10.2066 3.0659 C 0 0 0 0 0 0 9.2668 -10.1194 -0.3711 O 0 0 0 0 0 0 10.1137 -10.1009 -1.5098 C 0 0 0 0 0 0 4.6506 -5.1074 -3.4277 H 0 0 0 0 0 0 4.5236 -3.7438 -2.3267 H 0 0 0 0 0 0 6.0343 -4.6357 -2.4504 H 0 0 0 0 0 0 4.8488 -6.7011 -1.5196 H 0 0 0 0 0 0 3.3833 -5.7751 -1.3611 H 0 0 0 0 0 0 3.9504 -1.5930 1.5892 H 0 0 0 0 0 0 2.7932 -2.5391 2.5056 H 0 0 0 0 0 0 1.0146 -1.9768 -0.1169 H 0 0 0 0 0 0 -0.7438 -1.5374 -1.2737 H 0 0 0 0 0 0 -0.3853 -0.4622 -3.3083 H 0 0 0 0 0 0 -0.7301 0.1298 -5.6465 H 0 0 0 0 0 0 -2.6477 1.5611 -6.3232 H 0 0 0 0 0 0 -4.2264 2.4002 -4.6104 H 0 0 0 0 0 0 -4.9448 2.5650 -2.3275 H 0 0 0 0 0 0 -2.0749 -0.1382 1.5918 H 0 0 0 0 0 0 -3.7131 0.7679 3.1434 H 0 0 0 0 0 0 -5.5564 2.2305 2.3343 H 0 0 0 0 0 0 -5.7348 2.7683 -0.0762 H 0 0 0 0 0 0 7.5195 -5.9597 -1.3337 H 0 0 0 0 0 0 8.9954 -7.8324 -1.8792 H 0 0 0 0 0 0 6.1883 -7.9627 2.2150 H 0 0 0 0 0 0 7.3587 -9.3793 3.7121 H 0 0 0 0 0 0 5.9830 -10.1753 2.9085 H 0 0 0 0 0 0 7.2904 -11.1332 3.5923 H 0 0 0 0 0 0 9.5378 -10.0435 -2.4343 H 0 0 0 0 0 0 10.8196 -9.2702 -1.4687 H 0 0 0 0 0 0 10.6932 -11.0235 -1.5401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 7 1 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 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 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 47 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 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 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 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 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 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC02706136 > 43.0127 > 0.000105686 > 1 $$$$ ZINC02707467 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -12.1342 8.2013 -3.0829 C 0 0 0 0 0 0 -11.8829 7.0994 -2.0522 C 0 0 0 0 0 0 -11.8611 5.8512 -2.7293 O 0 0 0 0 0 0 -11.6867 4.7060 -1.9835 C 0 0 0 0 0 0 -11.7454 3.4812 -2.6774 C 0 0 0 0 0 0 -11.5743 2.2583 -2.0021 C 0 0 0 0 0 0 -11.3339 2.2480 -0.6106 C 0 0 0 0 0 0 -11.2798 3.4698 0.0954 C 0 0 0 0 0 0 -11.4542 4.6900 -0.5856 C 0 0 0 0 0 0 -11.1329 1.0116 0.0755 N 0 0 0 0 0 0 -12.2160 0.4414 0.6743 C 0 0 0 0 0 0 -13.3440 0.9448 0.6840 O 0 0 0 0 0 0 -11.9868 -0.8770 1.3535 C 0 0 0 0 0 0 -13.0360 -1.5667 2.0000 C 0 0 0 0 0 0 -12.7857 -2.8038 2.6249 C 0 0 0 0 0 0 -11.4884 -3.3510 2.6037 C 0 0 0 0 0 0 -10.4423 -2.6628 1.9589 C 0 0 0 0 0 0 -10.6869 -1.4242 1.3317 C 0 0 0 0 0 0 -9.6331 -0.7579 0.7014 N 0 0 0 0 0 0 -9.8534 0.3842 0.1210 C 0 0 0 0 0 0 -8.5444 1.3562 -0.7145 S 0 0 0 0 0 0 -7.0891 0.2868 -0.4695 C 0 0 0 0 0 0 -5.7888 0.8150 -1.0766 C 0 0 0 0 0 0 -4.7480 0.1864 -0.8934 O 0 0 0 0 0 0 -5.8504 1.9485 -1.7948 N 0 0 0 0 0 0 -4.7815 2.5422 -2.3744 N 0 0 0 0 0 0 -4.9916 3.6148 -3.0514 C 0 0 0 0 0 0 -3.9180 4.3689 -3.7306 C 0 0 0 0 0 0 -4.2949 5.1963 -4.8127 C 0 0 0 0 0 0 -3.3326 5.9291 -5.5322 C 0 0 0 0 0 0 -1.9770 5.8474 -5.1706 C 0 0 0 0 0 0 -1.5878 5.0382 -4.0877 C 0 0 0 0 0 0 -2.5464 4.2941 -3.3595 C 0 0 0 0 0 0 -2.1667 3.5485 -2.2678 O 0 0 0 0 0 0 -1.0118 2.7385 -2.4200 C 0 0 0 0 0 0 -1.0842 1.6209 -1.3784 C 0 0 0 0 0 0 -13.0868 8.0490 -3.5907 H 0 0 0 0 0 0 -12.1599 9.1822 -2.6082 H 0 0 0 0 0 0 -11.3496 8.2141 -3.8395 H 0 0 0 0 0 0 -12.6745 7.1122 -1.3012 H 0 0 0 0 0 0 -10.9305 7.2771 -1.5505 H 0 0 0 0 0 0 -11.9292 3.4837 -3.7419 H 0 0 0 0 0 0 -11.6283 1.3326 -2.5569 H 0 0 0 0 0 0 -11.1062 3.4769 1.1619 H 0 0 0 0 0 0 -11.4061 5.6015 -0.0103 H 0 0 0 0 0 0 -14.0326 -1.1474 2.0161 H 0 0 0 0 0 0 -13.5885 -3.3316 3.1195 H 0 0 0 0 0 0 -11.2944 -4.2998 3.0826 H 0 0 0 0 0 0 -9.4494 -3.0896 1.9481 H 0 0 0 0 0 0 -7.2903 -0.6947 -0.8994 H 0 0 0 0 0 0 -6.9315 0.1397 0.5993 H 0 0 0 0 0 0 -6.7385 2.4140 -1.9080 H 0 0 0 0 0 0 -6.0090 3.9939 -3.1601 H 0 0 0 0 0 0 -5.3317 5.2656 -5.1089 H 0 0 0 0 0 0 -3.6347 6.5532 -6.3612 H 0 0 0 0 0 0 -1.2352 6.4126 -5.7165 H 0 0 0 0 0 0 -0.5458 5.0095 -3.8076 H 0 0 0 0 0 0 -0.9674 2.3049 -3.4209 H 0 0 0 0 0 0 -0.1105 3.3333 -2.2688 H 0 0 0 0 0 0 -1.9861 1.0222 -1.5163 H 0 0 0 0 0 0 -0.2241 0.9560 -1.4524 H 0 0 0 0 0 0 -1.1112 2.0292 -0.3683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 20 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 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 19 1 0 0 0 19 20 2 0 0 0 20 21 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02707467 > 48.3971 > 8.28469e-05 > 1 $$$$ ZINC02707522 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5461 5.1762 6.0796 C 0 0 0 0 0 0 6.2949 4.7882 5.2900 C 0 0 0 0 0 0 6.1215 3.3821 5.3902 O 0 0 0 0 0 0 5.0454 2.8089 4.7493 C 0 0 0 0 0 0 4.9025 1.4130 4.8705 C 0 0 0 0 0 0 3.8330 0.7388 4.2498 C 0 0 0 0 0 0 2.8818 1.4537 3.4923 C 0 0 0 0 0 0 3.0205 2.8547 3.3674 C 0 0 0 0 0 0 4.0908 3.5279 3.9888 C 0 0 0 0 0 0 1.7739 0.7257 2.8538 C 0 0 0 0 0 0 0.8768 1.3222 2.1527 N 0 0 0 0 0 0 -0.0976 0.5545 1.6102 N 0 0 0 0 0 0 -1.0968 1.0267 0.8467 C 0 0 0 0 0 0 -1.2256 2.2168 0.5673 O 0 0 0 0 0 0 -2.1206 0.0234 0.3145 C 0 0 0 0 0 0 -1.6881 -1.7271 0.5773 S 0 0 0 0 0 0 -3.1330 -2.5733 -0.1660 C 0 0 0 0 0 0 -4.1272 -1.9389 -0.7129 N 0 0 0 0 0 0 -5.1805 -2.6643 -1.2752 C 0 0 0 0 0 0 -6.2563 -1.9711 -1.8665 C 0 0 0 0 0 0 -7.3274 -2.6812 -2.4430 C 0 0 0 0 0 0 -7.3282 -4.0893 -2.4317 C 0 0 0 0 0 0 -6.2561 -4.7872 -1.8424 C 0 0 0 0 0 0 -5.1825 -4.0748 -1.2642 C 0 0 0 0 0 0 -4.0249 -4.7837 -0.6241 C 0 0 0 0 0 0 -3.9998 -6.0185 -0.6066 O 0 0 0 0 0 0 -3.0508 -3.9946 -0.0900 N 0 0 0 0 0 0 -1.9598 -4.6451 0.5630 C 0 0 0 0 0 0 -0.8500 -5.0958 -0.1849 C 0 0 0 0 0 0 0.2363 -5.7155 0.4624 C 0 0 0 0 0 0 0.2279 -5.8947 1.8682 C 0 0 0 0 0 0 -0.8870 -5.4475 2.6044 C 0 0 0 0 0 0 -1.9769 -4.8297 1.9630 C 0 0 0 0 0 0 1.2484 -6.4829 2.5827 O 0 0 0 0 0 0 2.3524 -7.0164 1.8662 C 0 0 0 0 0 0 3.3160 -7.6513 2.8702 C 0 0 0 0 0 0 7.4462 4.8984 7.1290 H 0 0 0 0 0 0 8.4286 4.6742 5.6826 H 0 0 0 0 0 0 7.7209 6.2510 6.0317 H 0 0 0 0 0 0 6.4134 5.0842 4.2465 H 0 0 0 0 0 0 5.4274 5.3093 5.6982 H 0 0 0 0 0 0 5.6250 0.8553 5.4484 H 0 0 0 0 0 0 3.7514 -0.3325 4.3621 H 0 0 0 0 0 0 2.3043 3.4249 2.7920 H 0 0 0 0 0 0 4.1546 4.5979 3.8648 H 0 0 0 0 0 0 1.7323 -0.3561 2.9930 H 0 0 0 0 0 0 -0.0458 -0.4363 1.7966 H 0 0 0 0 0 0 -3.0793 0.2311 0.7904 H 0 0 0 0 0 0 -2.2506 0.2008 -0.7535 H 0 0 0 0 0 0 -6.2633 -0.8904 -1.8805 H 0 0 0 0 0 0 -8.1488 -2.1442 -2.8947 H 0 0 0 0 0 0 -8.1498 -4.6344 -2.8740 H 0 0 0 0 0 0 -6.2578 -5.8685 -1.8333 H 0 0 0 0 0 0 -0.8275 -4.9703 -1.2580 H 0 0 0 0 0 0 1.0648 -6.0463 -0.1445 H 0 0 0 0 0 0 -0.9049 -5.5868 3.6755 H 0 0 0 0 0 0 -2.8219 -4.5002 2.5502 H 0 0 0 0 0 0 2.0159 -7.7709 1.1533 H 0 0 0 0 0 0 2.8655 -6.2272 1.3145 H 0 0 0 0 0 0 3.6736 -6.9131 3.5882 H 0 0 0 0 0 0 2.8266 -8.4505 3.4272 H 0 0 0 0 0 0 4.1831 -8.0765 2.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 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 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 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 53 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC02707522 > 37.082 > 0.0001231 > 1 $$$$ ZINC02707620 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.2274 -7.4264 0.8809 C 0 0 0 0 0 0 -4.3172 -6.2876 1.3440 C 0 0 0 0 0 0 -3.2536 -6.1587 0.4117 O 0 0 0 0 0 0 -2.2752 -5.2218 0.6619 C 0 0 0 0 0 0 -1.1823 -5.1920 -0.2267 C 0 0 0 0 0 0 -0.1364 -4.2657 -0.0561 C 0 0 0 0 0 0 -0.1772 -3.3441 1.0132 C 0 0 0 0 0 0 -1.2646 -3.3705 1.9137 C 0 0 0 0 0 0 -2.3064 -4.3019 1.7396 C 0 0 0 0 0 0 0.8659 -2.3814 1.1732 N 0 0 0 0 0 0 1.8784 -2.6871 2.0323 C 0 0 0 0 0 0 1.9262 -3.7245 2.7010 O 0 0 0 0 0 0 2.9842 -1.6789 2.1467 C 0 0 0 0 0 0 4.0910 -1.8907 2.9978 C 0 0 0 0 0 0 5.1128 -0.9247 3.0779 C 0 0 0 0 0 0 5.0285 0.2515 2.3084 C 0 0 0 0 0 0 3.9243 0.4626 1.4599 C 0 0 0 0 0 0 2.8986 -0.5008 1.3755 C 0 0 0 0 0 0 1.8109 -0.2682 0.5300 N 0 0 0 0 0 0 0.8629 -1.1537 0.4486 C 0 0 0 0 0 0 -0.6212 -0.9435 -0.6050 S 0 0 0 0 0 0 -0.2987 0.6802 -1.3668 C 0 0 0 0 0 0 -1.3739 1.1525 -2.3462 C 0 0 0 0 0 0 -1.3233 2.2993 -2.7827 O 0 0 0 0 0 0 -2.3309 0.2767 -2.6929 N 0 0 0 0 0 0 -3.3461 0.5538 -3.5487 N 0 0 0 0 0 0 -4.1934 -0.3834 -3.7810 C 0 0 0 0 0 0 -5.3347 -0.2576 -4.6647 C 0 0 0 0 0 0 -6.1434 -1.3356 -4.7933 C 0 0 0 0 0 0 -7.3315 -1.4940 -5.6520 C 0 0 0 0 0 0 -8.4263 -2.2333 -5.1538 C 0 0 0 0 0 0 -9.5910 -2.4048 -5.9272 C 0 0 0 0 0 0 -9.6731 -1.8363 -7.2118 C 0 0 0 0 0 0 -8.5881 -1.0984 -7.7199 C 0 0 0 0 0 0 -7.4249 -0.9280 -6.9440 C 0 0 0 0 0 0 -5.6263 1.2409 -5.4843 Cl 0 0 0 0 0 0 -5.6366 -7.2216 -0.1084 H 0 0 0 0 0 0 -4.6778 -8.3665 0.8280 H 0 0 0 0 0 0 -6.0620 -7.5641 1.5683 H 0 0 0 0 0 0 -3.9280 -6.5106 2.3388 H 0 0 0 0 0 0 -4.8896 -5.3605 1.3992 H 0 0 0 0 0 0 -1.1463 -5.8954 -1.0457 H 0 0 0 0 0 0 0.6933 -4.2675 -0.7483 H 0 0 0 0 0 0 -1.3038 -2.6786 2.7429 H 0 0 0 0 0 0 -3.1191 -4.2903 2.4493 H 0 0 0 0 0 0 4.1570 -2.7941 3.5884 H 0 0 0 0 0 0 5.9599 -1.0867 3.7290 H 0 0 0 0 0 0 5.8112 0.9937 2.3688 H 0 0 0 0 0 0 3.8674 1.3688 0.8737 H 0 0 0 0 0 0 -0.1977 1.4287 -0.5802 H 0 0 0 0 0 0 0.6534 0.6456 -1.8968 H 0 0 0 0 0 0 -2.3143 -0.6493 -2.2908 H 0 0 0 0 0 0 -4.0942 -1.3618 -3.3075 H 0 0 0 0 0 0 -5.9102 -2.2286 -4.2298 H 0 0 0 0 0 0 -8.3815 -2.6696 -4.1667 H 0 0 0 0 0 0 -10.4231 -2.9701 -5.5332 H 0 0 0 0 0 0 -10.5660 -1.9656 -7.8065 H 0 0 0 0 0 0 -8.6453 -0.6621 -8.7066 H 0 0 0 0 0 0 -6.5993 -0.3717 -7.3615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 20 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 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 19 1 0 0 0 19 20 2 0 0 0 20 21 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 36 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02707620 > 44.307 > 7.42532e-05 > 1 $$$$ ZINC02707703 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.6956 -9.5770 -2.6985 C 0 0 0 0 0 0 -0.6568 -8.4010 -1.7211 C 0 0 0 0 0 0 -0.5394 -7.2007 -2.4710 O 0 0 0 0 0 0 -0.4389 -6.0095 -1.7863 C 0 0 0 0 0 0 -0.2349 -4.8486 -2.5582 C 0 0 0 0 0 0 -0.1245 -3.5848 -1.9487 C 0 0 0 0 0 0 -0.2252 -3.4670 -0.5450 C 0 0 0 0 0 0 -0.4231 -4.6252 0.2383 C 0 0 0 0 0 0 -0.5298 -5.8872 -0.3773 C 0 0 0 0 0 0 -0.1416 -2.1839 0.0769 N 0 0 0 0 0 0 1.0746 -1.7923 0.5505 C 0 0 0 0 0 0 2.0912 -2.4924 0.5041 O 0 0 0 0 0 0 1.1450 -0.4220 1.1583 C 0 0 0 0 0 0 2.3535 0.0958 1.6737 C 0 0 0 0 0 0 2.3840 1.3875 2.2342 C 0 0 0 0 0 0 1.2082 2.1609 2.2793 C 0 0 0 0 0 0 0.0030 1.6441 1.7654 C 0 0 0 0 0 0 -0.0336 0.3518 1.2032 C 0 0 0 0 0 0 -1.2412 -0.1415 0.7031 N 0 0 0 0 0 0 -1.2801 -1.3324 0.1834 C 0 0 0 0 0 0 -2.8112 -2.0904 -0.4783 S 0 0 0 0 0 0 -4.0247 -0.7616 -0.1924 C 0 0 0 0 0 0 -5.4451 -1.0777 -0.6617 C 0 0 0 0 0 0 -6.3604 -0.3130 -0.3648 O 0 0 0 0 0 0 -5.6325 -2.1877 -1.3940 N 0 0 0 0 0 0 -6.8342 -2.5826 -1.8745 N 0 0 0 0 0 0 -6.8741 -3.6717 -2.5567 C 0 0 0 0 0 0 -8.1186 -4.2204 -3.1394 C 0 0 0 0 0 0 -8.0007 -5.4212 -3.8750 C 0 0 0 0 0 0 -9.1263 -6.0186 -4.4700 C 0 0 0 0 0 0 -10.3905 -5.4212 -4.3341 C 0 0 0 0 0 0 -10.5365 -4.2260 -3.6025 C 0 0 0 0 0 0 -9.4044 -3.6190 -3.0054 C 0 0 0 0 0 0 -9.5835 -2.4533 -2.3111 O 0 0 0 0 0 0 -11.9199 -3.6065 -3.4750 C 0 0 0 0 0 0 -12.1565 -2.4825 -4.4626 C 0 0 0 0 0 0 -13.2867 -2.3097 -5.1653 C 0 0 0 0 0 0 0.2135 -9.6138 -3.2990 H 0 0 0 0 0 0 -0.7853 -10.5244 -2.1670 H 0 0 0 0 0 0 -1.5431 -9.4913 -3.3787 H 0 0 0 0 0 0 0.1927 -8.5136 -1.0455 H 0 0 0 0 0 0 -1.5705 -8.3897 -1.1249 H 0 0 0 0 0 0 -0.1567 -4.9337 -3.6322 H 0 0 0 0 0 0 0.0372 -2.7108 -2.5630 H 0 0 0 0 0 0 -0.4916 -4.5516 1.3142 H 0 0 0 0 0 0 -0.6802 -6.7477 0.2560 H 0 0 0 0 0 0 3.2571 -0.4972 1.6387 H 0 0 0 0 0 0 3.3088 1.7839 2.6285 H 0 0 0 0 0 0 1.2297 3.1519 2.7090 H 0 0 0 0 0 0 -0.8950 2.2443 1.8051 H 0 0 0 0 0 0 -4.0582 -0.5338 0.8735 H 0 0 0 0 0 0 -3.6918 0.1437 -0.7008 H 0 0 0 0 0 0 -4.8426 -2.7820 -1.6019 H 0 0 0 0 0 0 -5.9544 -4.2345 -2.7260 H 0 0 0 0 0 0 -7.0386 -5.8983 -3.9930 H 0 0 0 0 0 0 -9.0209 -6.9354 -5.0324 H 0 0 0 0 0 0 -11.2519 -5.8817 -4.7961 H 0 0 0 0 0 0 -8.7637 -2.1297 -1.9493 H 0 0 0 0 0 0 -12.6868 -4.3732 -3.5887 H 0 0 0 0 0 0 -12.0389 -3.2090 -2.4663 H 0 0 0 0 0 0 -11.3459 -1.7753 -4.5724 H 0 0 0 0 0 0 -13.3936 -1.4786 -5.8471 H 0 0 0 0 0 0 -14.1189 -2.9918 -5.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 20 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 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 23 1 0 0 0 22 51 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 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC02707703 > 42.5122 > 5.86703e-05 > 1 $$$$ ZINC02707712 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.8253 -4.5890 3.2761 C 0 0 0 0 0 0 2.8906 -4.0050 2.2154 C 0 0 0 0 0 0 1.8203 -3.3465 2.8770 O 0 0 0 0 0 0 0.8255 -2.7820 2.1092 C 0 0 0 0 0 0 -0.2644 -2.2152 2.7989 C 0 0 0 0 0 0 -1.3265 -1.6104 2.1009 C 0 0 0 0 0 0 -1.3056 -1.5596 0.6898 C 0 0 0 0 0 0 -0.2212 -2.1312 -0.0112 C 0 0 0 0 0 0 0.8371 -2.7376 0.6927 C 0 0 0 0 0 0 -2.3660 -0.9209 -0.0226 N 0 0 0 0 0 0 -3.3788 -1.7080 -0.4827 C 0 0 0 0 0 0 -3.4135 -2.9355 -0.3497 O 0 0 0 0 0 0 -4.5020 -1.0062 -1.1883 C 0 0 0 0 0 0 -5.6106 -1.7161 -1.6996 C 0 0 0 0 0 0 -6.6489 -1.0248 -2.3535 C 0 0 0 0 0 0 -6.5795 0.3743 -2.4961 C 0 0 0 0 0 0 -5.4737 1.0821 -1.9862 C 0 0 0 0 0 0 -4.4314 0.3955 -1.3307 C 0 0 0 0 0 0 -3.3425 1.1179 -0.8364 N 0 0 0 0 0 0 -2.3793 0.4894 -0.2309 C 0 0 0 0 0 0 -0.8927 1.3294 0.4337 S 0 0 0 0 0 0 -1.2385 3.0673 0.0086 C 0 0 0 0 0 0 -0.1644 4.0620 0.4505 C 0 0 0 0 0 0 -0.2385 5.2289 0.0736 O 0 0 0 0 0 0 0.8182 3.6089 1.2453 N 0 0 0 0 0 0 1.8332 4.3734 1.7149 N 0 0 0 0 0 0 2.7046 3.7944 2.4570 C 0 0 0 0 0 0 3.8359 4.4823 3.0243 C 0 0 0 0 0 0 4.7125 3.8102 3.7972 C 0 0 0 0 0 0 5.9103 4.3771 4.4418 C 0 0 0 0 0 0 6.2761 5.7365 4.3036 C 0 0 0 0 0 0 7.4303 6.2361 4.9384 C 0 0 0 0 0 0 8.2324 5.3831 5.7189 C 0 0 0 0 0 0 7.8777 4.0292 5.8633 C 0 0 0 0 0 0 6.7233 3.5314 5.2278 C 0 0 0 0 0 0 4.2254 -3.8044 3.9184 H 0 0 0 0 0 0 3.2977 -5.3032 3.9087 H 0 0 0 0 0 0 4.6658 -5.1069 2.8141 H 0 0 0 0 0 0 2.5109 -4.8066 1.5797 H 0 0 0 0 0 0 3.4414 -3.3017 1.5889 H 0 0 0 0 0 0 -0.2852 -2.2521 3.8783 H 0 0 0 0 0 0 -2.1532 -1.1877 2.6536 H 0 0 0 0 0 0 -0.1968 -2.1093 -1.0914 H 0 0 0 0 0 0 1.6468 -3.1633 0.1206 H 0 0 0 0 0 0 -5.6651 -2.7905 -1.5898 H 0 0 0 0 0 0 -7.4973 -1.5680 -2.7447 H 0 0 0 0 0 0 -7.3750 0.9063 -2.9976 H 0 0 0 0 0 0 -5.4282 2.1558 -2.1010 H 0 0 0 0 0 0 -1.3606 3.1518 -1.0718 H 0 0 0 0 0 0 -2.1852 3.3655 0.4597 H 0 0 0 0 0 0 0.8239 2.6356 1.5138 H 0 0 0 0 0 0 2.6401 2.7333 2.7055 H 0 0 0 0 0 0 3.9474 5.5336 2.8081 H 0 0 0 0 0 0 4.5518 2.7565 3.9813 H 0 0 0 0 0 0 5.6816 6.4151 3.7119 H 0 0 0 0 0 0 7.6992 7.2763 4.8253 H 0 0 0 0 0 0 9.1174 5.7670 6.2057 H 0 0 0 0 0 0 8.4908 3.3714 6.4619 H 0 0 0 0 0 0 6.4656 2.4896 5.3495 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02707712 > 32.5323 > 8.39457e-05 > 1 $$$$ ZINC02707790 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.0799 -4.7552 2.4566 C 0 0 0 0 0 0 3.0642 -4.0868 1.5285 C 0 0 0 0 0 0 2.0284 -3.5315 2.3258 O 0 0 0 0 0 0 0.9721 -2.9170 1.6898 C 0 0 0 0 0 0 -0.0809 -2.4589 2.5060 C 0 0 0 0 0 0 -1.2005 -1.8137 1.9481 C 0 0 0 0 0 0 -1.2758 -1.6117 0.5524 C 0 0 0 0 0 0 -0.2288 -2.0733 -0.2752 C 0 0 0 0 0 0 0.8873 -2.7207 0.2888 C 0 0 0 0 0 0 -2.3957 -0.9317 -0.0165 N 0 0 0 0 0 0 -3.4193 -1.6944 -0.4934 C 0 0 0 0 0 0 -3.4176 -2.9296 -0.4929 O 0 0 0 0 0 0 -4.6027 -0.9544 -1.0447 C 0 0 0 0 0 0 -5.7269 -1.6377 -1.5580 C 0 0 0 0 0 0 -6.8219 -0.9112 -2.0646 C 0 0 0 0 0 0 -6.7935 0.4966 -2.0581 C 0 0 0 0 0 0 -5.6720 1.1779 -1.5463 C 0 0 0 0 0 0 -4.5730 0.4559 -1.0378 C 0 0 0 0 0 0 -3.4698 1.1530 -0.5387 N 0 0 0 0 0 0 -2.4543 0.4917 -0.0685 C 0 0 0 0 0 0 -0.9457 1.2991 0.5868 S 0 0 0 0 0 0 -1.3580 3.0616 0.3766 C 0 0 0 0 0 0 -0.2799 4.0346 0.8556 C 0 0 0 0 0 0 -0.4043 5.2321 0.6114 O 0 0 0 0 0 0 0.7615 3.5283 1.5349 N 0 0 0 0 0 0 1.7876 4.2672 2.0213 N 0 0 0 0 0 0 2.7170 3.6374 2.6417 C 0 0 0 0 0 0 3.8673 4.2900 3.2105 C 0 0 0 0 0 0 4.8085 3.5725 3.8520 C 0 0 0 0 0 0 5.9988 4.0652 4.4659 C 0 0 0 0 0 0 7.0171 3.4493 5.1394 C 0 0 0 0 0 0 7.9296 4.4733 5.5181 C 0 0 0 0 0 0 7.4003 5.6409 5.0472 C 0 0 0 0 0 0 6.2243 5.4086 4.4040 O 0 0 0 0 0 0 4.5070 -4.0331 3.1525 H 0 0 0 0 0 0 3.6105 -5.5467 3.0412 H 0 0 0 0 0 0 4.8973 -5.1981 1.8875 H 0 0 0 0 0 0 2.6582 -4.8260 0.8359 H 0 0 0 0 0 0 3.5573 -3.3062 0.9472 H 0 0 0 0 0 0 -0.0282 -2.6116 3.5741 H 0 0 0 0 0 0 -1.9972 -1.4768 2.5956 H 0 0 0 0 0 0 -0.2778 -1.9352 -1.3458 H 0 0 0 0 0 0 1.6658 -3.0591 -0.3773 H 0 0 0 0 0 0 -5.7499 -2.7189 -1.5625 H 0 0 0 0 0 0 -7.6823 -1.4340 -2.4572 H 0 0 0 0 0 0 -7.6325 1.0556 -2.4464 H 0 0 0 0 0 0 -5.6583 2.2586 -1.5461 H 0 0 0 0 0 0 -1.5533 3.2580 -0.6781 H 0 0 0 0 0 0 -2.2793 3.2815 0.9167 H 0 0 0 0 0 0 0.8058 2.5326 1.6961 H 0 0 0 0 0 0 2.6910 2.5544 2.7773 H 0 0 0 0 0 0 3.9612 5.3626 3.1135 H 0 0 0 0 0 0 4.6866 2.5013 3.9329 H 0 0 0 0 0 0 7.0962 2.3903 5.3362 H 0 0 0 0 0 0 8.8553 4.3701 6.0654 H 0 0 0 0 0 0 7.7109 6.6754 5.0784 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 20 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 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 17 47 1 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 23 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 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 34 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 M END > ZINC02707790 > 25.253 > 8.90343e-05 > 1 $$$$ ZINC02707835 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.4762 -8.6062 -2.9309 C 0 0 0 0 0 0 -3.1415 -7.5299 -1.8967 C 0 0 0 0 0 0 -2.4998 -6.4535 -2.5647 O 0 0 0 0 0 0 -2.0799 -5.3758 -1.8165 C 0 0 0 0 0 0 -1.3922 -4.3560 -2.5033 C 0 0 0 0 0 0 -0.9299 -3.2123 -1.8259 C 0 0 0 0 0 0 -1.1592 -3.0722 -0.4394 C 0 0 0 0 0 0 -1.8401 -4.0927 0.2599 C 0 0 0 0 0 0 -2.2978 -5.2361 -0.4231 C 0 0 0 0 0 0 -0.7200 -1.8991 0.2469 N 0 0 0 0 0 0 0.4823 -1.9561 0.8856 C 0 0 0 0 0 0 1.1880 -2.9684 0.9391 O 0 0 0 0 0 0 0.9441 -0.6940 1.5535 C 0 0 0 0 0 0 2.1786 -0.6293 2.2362 C 0 0 0 0 0 0 2.5827 0.5730 2.8484 C 0 0 0 0 0 0 1.7541 1.7093 2.7782 C 0 0 0 0 0 0 0.5228 1.6444 2.0975 C 0 0 0 0 0 0 0.1131 0.4436 1.4828 C 0 0 0 0 0 0 -1.1145 0.4014 0.8169 N 0 0 0 0 0 0 -1.4961 -0.7032 0.2480 C 0 0 0 0 0 0 -3.0968 -0.8826 -0.6255 S 0 0 0 0 0 0 -3.8004 0.7878 -0.4394 C 0 0 0 0 0 0 -5.1744 0.9803 -1.0824 C 0 0 0 0 0 0 -5.7922 2.0216 -0.8739 O 0 0 0 0 0 0 -5.6456 -0.0085 -1.8588 N 0 0 0 0 0 0 -6.8416 0.0251 -2.4941 N 0 0 0 0 0 0 -7.1671 -1.0089 -3.1795 C 0 0 0 0 0 0 -8.4055 -1.1080 -3.9097 C 0 0 0 0 0 0 -8.6964 -2.2364 -4.5883 C 0 0 0 0 0 0 -9.9295 -2.4872 -5.3697 C 0 0 0 0 0 0 -11.0741 -1.6840 -5.1417 C 0 0 0 0 0 0 -12.2685 -1.8959 -5.8541 C 0 0 0 0 0 0 -12.3403 -2.9167 -6.8154 C 0 0 0 0 0 0 -11.2098 -3.7142 -7.0662 C 0 0 0 0 0 0 -9.9985 -3.5055 -6.3673 C 0 0 0 0 0 0 -8.8484 -4.3655 -6.7096 N 0 3 0 0 0 0 -9.0623 -5.5654 -6.8496 O 0 0 0 0 0 0 -7.7491 -3.8451 -6.8721 O 0 5 0 0 0 0 -3.9722 -9.4569 -2.4637 H 0 0 0 0 0 0 -4.1382 -8.2132 -3.7027 H 0 0 0 0 0 0 -2.5723 -8.9711 -3.4193 H 0 0 0 0 0 0 -2.4865 -7.9480 -1.1306 H 0 0 0 0 0 0 -4.0585 -7.1872 -1.4151 H 0 0 0 0 0 0 -1.2149 -4.4586 -3.5640 H 0 0 0 0 0 0 -0.4014 -2.4468 -2.3756 H 0 0 0 0 0 0 -2.0129 -4.0046 1.3230 H 0 0 0 0 0 0 -2.8130 -5.9937 0.1468 H 0 0 0 0 0 0 2.8161 -1.5012 2.2896 H 0 0 0 0 0 0 3.5275 0.6226 3.3706 H 0 0 0 0 0 0 2.0624 2.6324 3.2473 H 0 0 0 0 0 0 -0.1074 2.5211 2.0496 H 0 0 0 0 0 0 -3.8829 1.0229 0.6223 H 0 0 0 0 0 0 -3.1152 1.5161 -0.8739 H 0 0 0 0 0 0 -5.0901 -0.8426 -1.9839 H 0 0 0 0 0 0 -6.5178 -1.8838 -3.2518 H 0 0 0 0 0 0 -9.0685 -0.2561 -3.8954 H 0 0 0 0 0 0 -7.9869 -3.0518 -4.5536 H 0 0 0 0 0 0 -11.0617 -0.9026 -4.3970 H 0 0 0 0 0 0 -13.1321 -1.2765 -5.6566 H 0 0 0 0 0 0 -13.2574 -3.0854 -7.3619 H 0 0 0 0 0 0 -11.2635 -4.4935 -7.8130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 20 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 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 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC02707835 > 51.7024 > 0.000147882 > 1 $$$$ ZINC02707885 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.8506 -9.4147 -1.4417 C 0 0 0 0 0 0 -2.5069 -8.1188 -0.7054 C 0 0 0 0 0 0 -1.9520 -7.2069 -1.6420 O 0 0 0 0 0 0 -1.5474 -5.9701 -1.1896 C 0 0 0 0 0 0 -0.9608 -5.1081 -2.1371 C 0 0 0 0 0 0 -0.5225 -3.8216 -1.7711 C 0 0 0 0 0 0 -0.6728 -3.3774 -0.4392 C 0 0 0 0 0 0 -1.2513 -4.2368 0.5204 C 0 0 0 0 0 0 -1.6863 -5.5234 0.1483 C 0 0 0 0 0 0 -0.2592 -2.0616 -0.0691 N 0 0 0 0 0 0 1.0041 -1.9131 0.4191 C 0 0 0 0 0 0 1.7971 -2.8468 0.5775 O 0 0 0 0 0 0 1.4224 -0.5165 0.7752 C 0 0 0 0 0 0 2.7101 -0.2388 1.2842 C 0 0 0 0 0 0 3.0698 1.0843 1.6063 C 0 0 0 0 0 0 2.1437 2.1285 1.4199 C 0 0 0 0 0 0 0.8595 1.8511 0.9123 C 0 0 0 0 0 0 0.4939 0.5288 0.5880 C 0 0 0 0 0 0 -0.7862 0.2772 0.0880 N 0 0 0 0 0 0 -1.1281 -0.9405 -0.2126 C 0 0 0 0 0 0 -2.7814 -1.3898 -0.8609 S 0 0 0 0 0 0 -3.6066 0.2340 -0.9077 C 0 0 0 0 0 0 -5.0480 0.2048 -1.4166 C 0 0 0 0 0 0 -5.7557 1.1989 -1.2674 O 0 0 0 0 0 0 -5.4703 -0.9154 -2.0248 N 0 0 0 0 0 0 -6.7223 -1.1020 -2.5031 N 0 0 0 0 0 0 -6.9524 -2.2078 -3.1172 C 0 0 0 0 0 0 -8.2750 -2.5890 -3.6713 C 0 0 0 0 0 0 -9.1776 -1.6729 -4.3035 C 0 0 0 0 0 0 -8.8782 -0.2998 -4.5177 C 0 0 0 0 0 0 -9.7993 0.5646 -5.1391 C 0 0 0 0 0 0 -11.0429 0.0775 -5.5723 C 0 0 0 0 0 0 -11.3574 -1.2792 -5.3895 C 0 0 0 0 0 0 -10.4353 -2.1479 -4.7686 C 0 0 0 0 0 0 -10.7827 -3.5013 -4.6262 C 0 0 0 0 0 0 -9.8877 -4.4026 -4.0339 C 0 0 0 0 0 0 -8.6303 -3.9634 -3.5547 C 0 0 0 0 0 0 -7.7266 -4.8279 -2.9603 O 0 0 0 0 0 0 -8.0751 -6.1972 -2.8117 C 0 0 0 0 0 0 -3.5714 -9.2309 -2.2386 H 0 0 0 0 0 0 -1.9600 -9.8548 -1.8906 H 0 0 0 0 0 0 -3.2813 -10.1488 -0.7609 H 0 0 0 0 0 0 -1.7921 -8.3282 0.0920 H 0 0 0 0 0 0 -3.4098 -7.7017 -0.2567 H 0 0 0 0 0 0 -0.8445 -5.4430 -3.1574 H 0 0 0 0 0 0 -0.0736 -3.1809 -2.5163 H 0 0 0 0 0 0 -1.3647 -3.9135 1.5452 H 0 0 0 0 0 0 -2.1238 -6.1493 0.9105 H 0 0 0 0 0 0 3.4219 -1.0401 1.4273 H 0 0 0 0 0 0 4.0551 1.2969 1.9959 H 0 0 0 0 0 0 2.4177 3.1440 1.6667 H 0 0 0 0 0 0 0.1546 2.6585 0.7731 H 0 0 0 0 0 0 -3.6060 0.6613 0.0956 H 0 0 0 0 0 0 -3.0338 0.9104 -1.5424 H 0 0 0 0 0 0 -4.8357 -1.6949 -2.1207 H 0 0 0 0 0 0 -6.1489 -2.9392 -3.2208 H 0 0 0 0 0 0 -7.9376 0.1343 -4.2196 H 0 0 0 0 0 0 -9.5464 1.6054 -5.2815 H 0 0 0 0 0 0 -11.7504 0.7413 -6.0479 H 0 0 0 0 0 0 -12.3121 -1.6500 -5.7334 H 0 0 0 0 0 0 -11.7382 -3.8594 -4.9814 H 0 0 0 0 0 0 -10.1990 -5.4325 -3.9574 H 0 0 0 0 0 0 -8.2407 -6.6749 -3.7783 H 0 0 0 0 0 0 -7.2561 -6.7241 -2.3221 H 0 0 0 0 0 0 -8.9622 -6.3186 -2.1885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 20 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 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 52 1 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 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02707885 > 57.255 > 7.13674e-05 > 1 $$$$ ZINC02709494 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.2832 -4.5610 -3.7186 C 0 0 0 0 0 0 -0.5709 -4.3924 -2.4788 C 0 0 0 0 0 0 0.0130 -4.4868 -1.1989 C 0 0 0 0 0 0 -0.7805 -4.3296 -0.0466 C 0 0 0 0 0 0 -2.1630 -4.0743 -0.1705 C 0 0 0 0 0 0 -2.7470 -3.9755 -1.4512 C 0 0 0 0 0 0 -1.9516 -4.1344 -2.6020 C 0 0 0 0 0 0 -2.9633 -3.9321 0.9838 N 0 0 0 0 0 0 -3.9448 -4.7525 1.4056 C 0 0 0 0 0 0 -4.5179 -4.2586 2.5126 N 0 0 0 0 0 0 -3.8614 -3.0715 2.8090 N 0 0 0 0 0 0 -2.9395 -2.9143 1.8567 C 0 0 0 0 0 0 -1.8361 -1.5424 1.7241 S 0 0 0 0 0 0 -2.2960 -0.6518 3.2527 C 0 0 0 0 0 0 -1.5096 0.6350 3.5040 C 0 0 0 0 0 0 -1.6441 1.2286 4.5713 O 0 0 0 0 0 0 -0.7000 1.0593 2.5227 N 0 0 0 0 0 0 0.0624 2.1775 2.5849 N 0 0 0 0 0 0 0.7910 2.4411 1.5630 C 0 0 0 0 0 0 1.6522 3.5934 1.4870 C 0 0 0 0 0 0 2.3901 3.8049 0.3776 C 0 0 0 0 0 0 3.3185 4.9321 0.1413 C 0 0 0 0 0 0 3.5162 5.9330 1.1220 C 0 0 0 0 0 0 4.3991 7.0035 0.8944 C 0 0 0 0 0 0 5.0978 7.0872 -0.3206 C 0 0 0 0 0 0 4.9123 6.1005 -1.3054 C 0 0 0 0 0 0 4.0244 5.0153 -1.0883 C 0 0 0 0 0 0 3.8091 4.0225 -2.0247 O 0 0 0 0 0 0 4.5014 4.0923 -3.2627 C 0 0 0 0 0 0 -4.3776 -6.0011 0.7777 C 0 0 0 0 0 0 -3.4558 -6.9296 0.2545 C 0 0 0 0 0 0 -3.9462 -8.0994 -0.3460 C 0 0 0 0 0 0 -5.2583 -8.3801 -0.4457 N 0 0 0 0 0 0 -6.1386 -7.4990 0.0647 C 0 0 0 0 0 0 -5.7496 -6.2995 0.6793 C 0 0 0 0 0 0 1.1328 -5.2157 -3.5223 H 0 0 0 0 0 0 -0.2948 -4.9982 -4.5334 H 0 0 0 0 0 0 0.6639 -3.5940 -4.0482 H 0 0 0 0 0 0 1.0713 -4.6804 -1.0954 H 0 0 0 0 0 0 -0.3239 -4.4059 0.9301 H 0 0 0 0 0 0 -3.8048 -3.7810 -1.5577 H 0 0 0 0 0 0 -2.4069 -4.0580 -3.5793 H 0 0 0 0 0 0 -2.1523 -1.3112 4.1095 H 0 0 0 0 0 0 -3.3562 -0.3989 3.2191 H 0 0 0 0 0 0 -0.6409 0.5078 1.6782 H 0 0 0 0 0 0 0.8020 1.7998 0.6795 H 0 0 0 0 0 0 1.6768 4.2587 2.3357 H 0 0 0 0 0 0 2.3145 3.0953 -0.4347 H 0 0 0 0 0 0 2.9948 5.8977 2.0653 H 0 0 0 0 0 0 4.5385 7.7594 1.6538 H 0 0 0 0 0 0 5.7768 7.9085 -0.4982 H 0 0 0 0 0 0 5.4683 6.2025 -2.2240 H 0 0 0 0 0 0 4.2170 3.2413 -3.8813 H 0 0 0 0 0 0 4.2449 4.9986 -3.8129 H 0 0 0 0 0 0 5.5818 4.0474 -3.1188 H 0 0 0 0 0 0 -2.3913 -6.7604 0.3118 H 0 0 0 0 0 0 -3.2659 -8.8301 -0.7581 H 0 0 0 0 0 0 -7.1838 -7.7562 -0.0241 H 0 0 0 0 0 0 -6.4907 -5.6211 1.0776 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02709494 > -23.3879 > 0.000115173 > 1 $$$$ ZINC02710185 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.2342 14.1559 -5.4420 C 0 0 0 0 0 0 5.5242 13.6723 -4.7775 C 0 0 0 0 0 0 5.2669 13.4733 -3.3949 O 0 0 0 0 0 0 6.3045 13.0635 -2.5876 C 0 0 0 0 0 0 6.0241 12.9298 -1.2133 C 0 0 0 0 0 0 7.0208 12.5172 -0.3094 C 0 0 0 0 0 0 8.3188 12.2284 -0.7778 C 0 0 0 0 0 0 8.6117 12.3574 -2.1509 C 0 0 0 0 0 0 7.6119 12.7728 -3.0515 C 0 0 0 0 0 0 9.3267 11.8253 0.1251 N 0 0 0 0 0 0 10.4457 12.4987 0.4617 C 0 0 0 0 0 0 11.1879 11.7672 1.3035 N 0 0 0 0 0 0 10.5039 10.5789 1.5150 N 0 0 0 0 0 0 9.3928 10.6548 0.7800 C 0 0 0 0 0 0 8.1661 9.3912 0.6487 S 0 0 0 0 0 0 8.9478 8.1196 1.7043 C 0 0 0 0 0 0 8.1614 6.8137 1.8219 C 0 0 0 0 0 0 8.6096 5.8960 2.5042 O 0 0 0 0 0 0 6.9980 6.7379 1.1588 N 0 0 0 0 0 0 6.1827 5.6536 1.1565 N 0 0 0 0 0 0 5.0972 5.7367 0.4753 C 0 0 0 0 0 0 4.1151 4.6773 0.3623 C 0 0 0 0 0 0 3.0273 4.9172 -0.4070 C 0 0 0 0 0 0 1.8663 4.0420 -0.6522 C 0 0 0 0 0 0 1.2900 4.0358 -1.9410 C 0 0 0 0 0 0 0.1874 3.2092 -2.2329 C 0 0 0 0 0 0 -0.3521 2.3769 -1.2347 C 0 0 0 0 0 0 0.2128 2.3750 0.0541 C 0 0 0 0 0 0 1.3158 3.2021 0.3427 C 0 0 0 0 0 0 4.3770 3.1709 1.1775 Cl 0 0 0 0 0 0 10.8637 13.8219 -0.0006 C 0 0 0 0 0 0 12.2164 14.0709 -0.3053 C 0 0 0 0 0 0 12.5913 15.3500 -0.7563 C 0 0 0 0 0 0 11.5993 16.3373 -0.8780 C 0 0 0 0 0 0 10.3043 16.1146 -0.5837 N 0 0 0 0 0 0 9.9522 14.8873 -0.1488 C 0 0 0 0 0 0 4.3827 14.3233 -6.5088 H 0 0 0 0 0 0 3.4362 13.4225 -5.3248 H 0 0 0 0 0 0 3.8955 15.0928 -4.9992 H 0 0 0 0 0 0 6.3095 14.4173 -4.9162 H 0 0 0 0 0 0 5.8490 12.7403 -5.2426 H 0 0 0 0 0 0 5.0305 13.1513 -0.8512 H 0 0 0 0 0 0 6.7837 12.4254 0.7409 H 0 0 0 0 0 0 9.6041 12.1407 -2.5198 H 0 0 0 0 0 0 7.8739 12.8611 -4.0946 H 0 0 0 0 0 0 9.0908 8.5219 2.7079 H 0 0 0 0 0 0 9.9375 7.8839 1.3115 H 0 0 0 0 0 0 6.7047 7.5412 0.6210 H 0 0 0 0 0 0 4.8472 6.6456 -0.0749 H 0 0 0 0 0 0 2.9457 5.8735 -0.9051 H 0 0 0 0 0 0 1.6977 4.6635 -2.7199 H 0 0 0 0 0 0 -0.2423 3.2113 -3.2240 H 0 0 0 0 0 0 -1.1970 1.7409 -1.4566 H 0 0 0 0 0 0 -0.1992 1.7395 0.8245 H 0 0 0 0 0 0 1.7221 3.1956 1.3429 H 0 0 0 0 0 0 12.9575 13.2915 -0.1995 H 0 0 0 0 0 0 13.6198 15.5727 -0.9993 H 0 0 0 0 0 0 11.8516 17.3302 -1.2201 H 0 0 0 0 0 0 8.9068 14.7605 0.0894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC02710185 > 2.78948 > 7.39496e-05 > 1 $$$$ ZINC02710250 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.0659 12.2721 4.6505 C 0 0 0 0 0 0 -2.3097 11.7136 3.9572 C 0 0 0 0 0 0 -1.9916 11.4750 2.5937 O 0 0 0 0 0 0 -2.9795 10.9910 1.7653 C 0 0 0 0 0 0 -2.6390 10.8115 0.4099 C 0 0 0 0 0 0 -3.5821 10.3225 -0.5133 C 0 0 0 0 0 0 -4.8861 10.0025 -0.0835 C 0 0 0 0 0 0 -5.2388 10.1767 1.2704 C 0 0 0 0 0 0 -4.2926 10.6684 2.1903 C 0 0 0 0 0 0 -5.8410 9.5233 -1.0067 N 0 0 0 0 0 0 -6.9703 10.1378 -1.4141 C 0 0 0 0 0 0 -7.6501 9.3440 -2.2523 N 0 0 0 0 0 0 -6.9135 8.1762 -2.3872 N 0 0 0 0 0 0 -5.8362 8.3256 -1.6140 C 0 0 0 0 0 0 -4.5690 7.1178 -1.3826 S 0 0 0 0 0 0 -5.2466 5.7837 -2.4327 C 0 0 0 0 0 0 -4.4022 4.5097 -2.4746 C 0 0 0 0 0 0 -4.7743 3.5586 -3.1576 O 0 0 0 0 0 0 -3.2757 4.4967 -1.7470 N 0 0 0 0 0 0 -2.4194 3.4492 -1.6747 N 0 0 0 0 0 0 -1.3830 3.5951 -0.9337 C 0 0 0 0 0 0 -0.3883 2.5674 -0.7616 C 0 0 0 0 0 0 0.6777 2.7897 0.0332 C 0 0 0 0 0 0 1.7696 1.8376 0.3035 C 0 0 0 0 0 0 1.8076 0.5435 -0.2663 C 0 0 0 0 0 0 2.8716 -0.3345 0.0197 C 0 0 0 0 0 0 3.9102 0.0705 0.8784 C 0 0 0 0 0 0 3.8825 1.3556 1.4506 C 0 0 0 0 0 0 2.8178 2.2321 1.1635 C 0 0 0 0 0 0 -7.4563 11.4610 -1.0243 C 0 0 0 0 0 0 -8.8283 11.6684 -0.7816 C 0 0 0 0 0 0 -9.2691 12.9490 -0.3998 C 0 0 0 0 0 0 -8.3210 13.9791 -0.2828 C 0 0 0 0 0 0 -7.0080 13.7961 -0.5185 N 0 0 0 0 0 0 -6.5925 12.5669 -0.8872 C 0 0 0 0 0 0 -0.2365 11.5672 4.5909 H 0 0 0 0 0 0 -0.7466 13.2050 4.1856 H 0 0 0 0 0 0 -1.2619 12.4720 5.7039 H 0 0 0 0 0 0 -3.1278 12.4312 4.0382 H 0 0 0 0 0 0 -2.6161 10.7869 4.4448 H 0 0 0 0 0 0 -1.6406 11.0564 0.0773 H 0 0 0 0 0 0 -3.2992 10.1961 -1.5486 H 0 0 0 0 0 0 -6.2363 9.9364 1.6097 H 0 0 0 0 0 0 -4.5995 10.7894 3.2177 H 0 0 0 0 0 0 -5.3590 6.1505 -3.4536 H 0 0 0 0 0 0 -6.2429 5.5172 -2.0783 H 0 0 0 0 0 0 -3.0422 5.3216 -1.2124 H 0 0 0 0 0 0 -1.1911 4.5180 -0.3829 H 0 0 0 0 0 0 -0.5318 1.6347 -1.2850 H 0 0 0 0 0 0 0.7708 3.7440 0.5336 H 0 0 0 0 0 0 1.0261 0.2042 -0.9283 H 0 0 0 0 0 0 2.8891 -1.3203 -0.4217 H 0 0 0 0 0 0 4.7260 -0.6034 1.0972 H 0 0 0 0 0 0 4.6781 1.6701 2.1101 H 0 0 0 0 0 0 2.8123 3.2151 1.6111 H 0 0 0 0 0 0 -9.5344 10.8565 -0.8821 H 0 0 0 0 0 0 -10.3142 13.1404 -0.2053 H 0 0 0 0 0 0 -8.6243 14.9743 0.0071 H 0 0 0 0 0 0 -5.5345 12.4720 -1.0802 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC02710250 > -8.95252 > 0.000144653 > 1 $$$$ ZINC02710266 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.3478 -5.7708 -4.9831 C 0 0 0 0 0 0 0.1244 -5.4288 -4.1311 C 0 0 0 0 0 0 0.5476 -5.2734 -2.7843 O 0 0 0 0 0 0 -0.4004 -4.9813 -1.8291 C 0 0 0 0 0 0 0.0520 -4.8727 -0.4991 C 0 0 0 0 0 0 -0.8428 -4.5779 0.5466 C 0 0 0 0 0 0 -2.2110 -4.3844 0.2676 C 0 0 0 0 0 0 -2.6760 -4.4893 -1.0594 C 0 0 0 0 0 0 -1.7774 -4.7864 -2.1023 C 0 0 0 0 0 0 -3.1165 -4.1012 1.3134 N 0 0 0 0 0 0 -4.1226 -4.8791 1.7620 C 0 0 0 0 0 0 -4.8003 -4.2446 2.7279 N 0 0 0 0 0 0 -4.1906 -3.0109 2.9036 N 0 0 0 0 0 0 -3.1862 -2.9652 2.0261 C 0 0 0 0 0 0 -2.0930 -1.5980 1.7945 S 0 0 0 0 0 0 -2.8120 -0.4432 3.0156 C 0 0 0 0 0 0 -2.1184 0.9170 3.0972 C 0 0 0 0 0 0 -2.5301 1.7600 3.8908 O 0 0 0 0 0 0 -1.0751 1.1232 2.2802 N 0 0 0 0 0 0 -0.3544 2.2691 2.2275 N 0 0 0 0 0 0 0.6164 2.3064 1.3903 C 0 0 0 0 0 0 1.4680 3.4562 1.2238 C 0 0 0 0 0 0 2.4709 3.4205 0.3221 C 0 0 0 0 0 0 3.4292 4.5088 0.0298 C 0 0 0 0 0 0 3.3566 5.7478 0.7095 C 0 0 0 0 0 0 4.2697 6.7801 0.4300 C 0 0 0 0 0 0 5.2703 6.5858 -0.5356 C 0 0 0 0 0 0 5.3561 5.3600 -1.2197 C 0 0 0 0 0 0 4.4410 4.3105 -0.9469 C 0 0 0 0 0 0 4.4850 3.0895 -1.5920 O 0 0 0 0 0 0 5.4938 2.8701 -2.5671 C 0 0 0 0 0 0 -4.4928 -6.2154 1.2966 C 0 0 0 0 0 0 -5.8500 -6.5669 1.1597 C 0 0 0 0 0 0 -6.1795 -7.8560 0.7021 C 0 0 0 0 0 0 -5.1377 -8.7508 0.4059 C 0 0 0 0 0 0 -3.8367 -8.4301 0.5389 N 0 0 0 0 0 0 -3.5278 -7.1936 0.9808 C 0 0 0 0 0 0 2.0951 -4.9789 -4.9280 H 0 0 0 0 0 0 1.8140 -6.6954 -4.6419 H 0 0 0 0 0 0 1.0719 -5.9002 -6.0296 H 0 0 0 0 0 0 -0.6124 -6.2299 -4.2095 H 0 0 0 0 0 0 -0.3305 -4.5068 -4.4964 H 0 0 0 0 0 0 1.0999 -5.0207 -0.2819 H 0 0 0 0 0 0 -0.4734 -4.5025 1.5594 H 0 0 0 0 0 0 -3.7231 -4.3446 -1.2837 H 0 0 0 0 0 0 -2.1704 -4.8598 -3.1047 H 0 0 0 0 0 0 -2.7812 -0.9002 4.0053 H 0 0 0 0 0 0 -3.8621 -0.2731 2.7755 H 0 0 0 0 0 0 -0.8006 0.3771 1.6566 H 0 0 0 0 0 0 0.8576 1.4583 0.7464 H 0 0 0 0 0 0 1.2702 4.3209 1.8376 H 0 0 0 0 0 0 2.6099 2.5189 -0.2584 H 0 0 0 0 0 0 2.5999 5.9286 1.4563 H 0 0 0 0 0 0 4.2002 7.7202 0.9580 H 0 0 0 0 0 0 5.9732 7.3771 -0.7525 H 0 0 0 0 0 0 6.1392 5.2523 -1.9534 H 0 0 0 0 0 0 5.3883 1.8639 -2.9723 H 0 0 0 0 0 0 5.4040 3.5702 -3.3988 H 0 0 0 0 0 0 6.4917 2.9466 -2.1333 H 0 0 0 0 0 0 -6.6295 -5.8572 1.3977 H 0 0 0 0 0 0 -7.2105 -8.1561 0.5852 H 0 0 0 0 0 0 -5.3542 -9.7486 0.0536 H 0 0 0 0 0 0 -2.4733 -6.9873 1.0862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 M END > ZINC02710266 > -4.80269 > 9.36991e-05 > 1 $$$$ ZINC02713128 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 9.9330 1.2134 1.1552 C 0 0 0 0 0 0 8.7352 0.2978 1.3166 C 0 0 0 0 0 0 8.9118 -1.0158 1.7985 C 0 0 0 0 0 0 7.8028 -1.8683 1.9496 C 0 0 0 0 0 0 6.5141 -1.4102 1.6194 C 0 0 0 0 0 0 6.3298 -0.0987 1.1372 C 0 0 0 0 0 0 7.4435 0.7642 0.9831 C 0 0 0 0 0 0 7.3152 2.0535 0.5160 O 0 0 0 0 0 0 6.0792 2.5481 0.1801 C 0 0 0 0 0 0 4.9041 1.7981 0.2867 C 0 0 0 0 0 0 3.7335 2.4593 -0.0988 C 0 0 0 0 0 0 3.7286 3.7224 -0.5404 N 0 0 0 0 0 0 4.9004 4.3525 -0.6056 C 0 0 0 0 0 0 6.0699 3.8142 -0.2632 N 0 0 0 0 0 0 4.9002 5.7532 -1.0946 C 0 0 0 0 0 0 3.6926 6.3892 -1.4762 C 0 0 0 0 0 0 3.6923 7.7196 -1.9407 C 0 0 0 0 0 0 4.9008 8.4348 -2.0307 C 0 0 0 0 0 0 6.1090 7.8183 -1.6559 C 0 0 0 0 0 0 6.1078 6.4877 -1.1915 C 0 0 0 0 0 0 2.1554 1.6721 -0.0325 S 0 0 0 0 0 0 0.9598 2.9173 -0.6252 C 0 0 0 0 0 0 -0.4971 2.4585 -0.6575 C 0 0 0 0 0 0 -1.3502 3.2514 -1.0470 O 0 0 0 0 0 0 -0.7358 1.2000 -0.2497 N 0 0 0 0 0 0 -1.9482 0.4642 -0.1530 C 0 0 0 0 0 0 -3.2240 0.9719 -0.4988 C 0 0 0 0 0 0 -4.3691 0.1595 -0.3665 C 0 0 0 0 0 0 -4.2649 -1.1653 0.1098 C 0 0 0 0 0 0 -2.9922 -1.6666 0.4530 C 0 0 0 0 0 0 -1.8451 -0.8604 0.3231 C 0 0 0 0 0 0 -5.4884 -2.0313 0.2505 C 0 0 0 0 0 0 -5.3478 -3.1999 0.6770 O 0 0 0 0 0 0 4.9314 0.3713 0.7884 C 0 0 0 0 0 0 9.8098 2.1050 1.7705 H 0 0 0 0 0 0 10.8595 0.7206 1.4496 H 0 0 0 0 0 0 10.0285 1.5272 0.1154 H 0 0 0 0 0 0 9.8976 -1.3759 2.0544 H 0 0 0 0 0 0 7.9403 -2.8744 2.3190 H 0 0 0 0 0 0 5.6661 -2.0696 1.7375 H 0 0 0 0 0 0 2.7544 5.8568 -1.4143 H 0 0 0 0 0 0 2.7623 8.1892 -2.2275 H 0 0 0 0 0 0 4.9004 9.4548 -2.3869 H 0 0 0 0 0 0 7.0388 8.3643 -1.7236 H 0 0 0 0 0 0 7.0439 6.0286 -0.9075 H 0 0 0 0 0 0 1.2436 3.2281 -1.6308 H 0 0 0 0 0 0 1.0268 3.8009 0.0099 H 0 0 0 0 0 0 0.0942 0.7029 0.0335 H 0 0 0 0 0 0 -3.3601 1.9761 -0.8674 H 0 0 0 0 0 0 -5.3444 0.5438 -0.6295 H 0 0 0 0 0 0 -2.9122 -2.6809 0.8176 H 0 0 0 0 0 0 -0.8885 -1.2786 0.5954 H 0 0 0 0 0 0 4.2974 0.2903 1.6722 H 0 0 0 0 0 0 4.5153 -0.2853 0.0233 H 0 0 0 0 0 0 -6.6022 -1.5551 -0.0629 O 0 5 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 34 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 34 1 0 0 0 11 12 1 0 0 0 11 21 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 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 1 0 0 0 22 23 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 26 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 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC02713128 > -102.092 > 9.18861e-05 > 1 $$$$ ZINC02713395 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -9.5727 8.0641 3.0723 C 0 0 0 0 0 0 -8.1412 7.7652 2.6790 C 0 0 0 0 0 0 -7.7767 6.4711 2.2580 C 0 0 0 0 0 0 -6.4435 6.1944 1.8953 C 0 0 0 0 0 0 -5.4513 7.2035 1.9480 C 0 0 0 0 0 0 -5.8321 8.4993 2.3754 C 0 0 0 0 0 0 -7.1645 8.7785 2.7385 C 0 0 0 0 0 0 -4.0480 6.9104 1.5657 C 0 0 0 0 0 0 -3.7574 5.6706 1.1732 N 0 0 0 0 0 0 -2.4908 5.3966 0.8256 C 0 0 0 0 0 0 -1.4901 6.3723 0.8679 C 0 0 0 0 0 0 -1.9039 7.6383 1.2941 C 0 0 0 0 0 0 -3.1685 7.9080 1.6401 N 0 0 0 0 0 0 -0.7798 8.9916 1.4100 S 0 0 0 0 0 0 -1.7613 10.4115 2.0002 C 0 0 0 0 0 0 -0.9765 11.7109 2.1754 C 0 0 0 0 0 0 -1.5743 12.7099 2.5704 O 0 0 0 0 0 0 0.3328 11.6601 1.8782 N 0 0 0 0 0 0 1.3420 12.6568 1.9245 C 0 0 0 0 0 0 1.1312 13.9978 2.3264 C 0 0 0 0 0 0 2.2068 14.9079 2.3353 C 0 0 0 0 0 0 3.4938 14.4878 1.9448 C 0 0 0 0 0 0 3.7168 13.1540 1.5421 C 0 0 0 0 0 0 2.6348 12.2502 1.5364 C 0 0 0 0 0 0 5.0859 12.6941 1.1233 C 0 0 0 0 0 0 5.2336 11.5007 0.7742 O 0 0 0 0 0 0 -0.0648 6.0502 0.4732 C 0 0 0 0 0 0 0.1094 4.6047 0.0512 C 0 0 0 0 0 0 1.3835 4.1498 -0.3460 C 0 0 0 0 0 0 1.5665 2.8111 -0.7414 C 0 0 0 0 0 0 0.4745 1.9231 -0.7406 C 0 0 0 0 0 0 -0.7991 2.3750 -0.3443 C 0 0 0 0 0 0 -0.9922 3.7135 0.0533 C 0 0 0 0 0 0 -2.2574 4.1016 0.4309 O 0 0 0 0 0 0 -9.7125 7.8921 4.1396 H 0 0 0 0 0 0 -9.8269 9.1019 2.8545 H 0 0 0 0 0 0 -10.2682 7.4262 2.5262 H 0 0 0 0 0 0 -8.5147 5.6835 2.2107 H 0 0 0 0 0 0 -6.1822 5.1963 1.5742 H 0 0 0 0 0 0 -5.0992 9.2913 2.4278 H 0 0 0 0 0 0 -7.4291 9.7748 3.0627 H 0 0 0 0 0 0 -2.5760 10.5926 1.2989 H 0 0 0 0 0 0 -2.2167 10.1522 2.9561 H 0 0 0 0 0 0 0.6497 10.7528 1.5685 H 0 0 0 0 0 0 0.1598 14.3529 2.6312 H 0 0 0 0 0 0 2.0479 15.9304 2.6414 H 0 0 0 0 0 0 4.3247 15.1795 1.9486 H 0 0 0 0 0 0 2.8256 11.2331 1.2248 H 0 0 0 0 0 0 0.5971 6.2586 1.3149 H 0 0 0 0 0 0 0.2362 6.7008 -0.3491 H 0 0 0 0 0 0 2.2252 4.8283 -0.3482 H 0 0 0 0 0 0 2.5452 2.4676 -1.0450 H 0 0 0 0 0 0 0.6128 0.8956 -1.0436 H 0 0 0 0 0 0 -1.6364 1.6927 -0.3440 H 0 0 0 0 0 0 6.0280 13.5171 1.1379 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 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 10 34 1 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 14 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 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 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M CHG 1 55 -1 M END > ZINC02713395 > -110.181 > 6.41431e-05 > 1 $$$$ ZINC02715908 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -9.0973 8.5206 5.2281 C 0 0 0 0 0 0 -8.8445 7.3841 4.4150 O 0 0 0 0 0 0 -7.6417 7.3204 3.7465 C 0 0 0 0 0 0 -7.4143 6.1841 2.9468 C 0 0 0 0 0 0 -6.2122 6.0348 2.2273 C 0 0 0 0 0 0 -5.2024 7.0239 2.2905 C 0 0 0 0 0 0 -5.4338 8.1654 3.0953 C 0 0 0 0 0 0 -6.6361 8.3150 3.8151 C 0 0 0 0 0 0 -3.9357 6.8689 1.5337 C 0 0 0 0 0 0 -3.7827 5.7707 0.7959 N 0 0 0 0 0 0 -2.6401 5.6231 0.1086 C 0 0 0 0 0 0 -1.6260 6.5855 0.1535 C 0 0 0 0 0 0 -1.8906 7.6982 0.9585 C 0 0 0 0 0 0 -3.0319 7.8411 1.6422 N 0 0 0 0 0 0 -0.7291 9.0148 1.1382 S 0 0 0 0 0 0 -1.5169 10.2122 2.2682 C 0 0 0 0 0 0 -0.6890 11.4576 2.5801 C 0 0 0 0 0 0 -1.1659 12.3007 3.3350 O 0 0 0 0 0 0 0.5180 11.5346 1.9936 N 0 0 0 0 0 0 1.5272 12.5333 2.0628 C 0 0 0 0 0 0 1.4280 13.7217 2.8264 C 0 0 0 0 0 0 2.4875 14.6524 2.8285 C 0 0 0 0 0 0 3.6577 14.4178 2.0747 C 0 0 0 0 0 0 3.7519 13.2329 1.3157 C 0 0 0 0 0 0 2.6976 12.2998 1.3095 C 0 0 0 0 0 0 4.7879 15.4125 2.0781 C 0 0 0 0 0 0 5.8064 15.1623 1.3945 O 0 0 0 0 0 0 -0.3420 6.4059 -0.6270 C 0 0 0 0 0 0 -0.3156 5.1117 -1.4159 C 0 0 0 0 0 0 0.8169 4.8000 -2.1961 C 0 0 0 0 0 0 0.8604 3.6030 -2.9358 C 0 0 0 0 0 0 -0.2298 2.7136 -2.8971 C 0 0 0 0 0 0 -1.3620 3.0224 -2.1187 C 0 0 0 0 0 0 -1.4147 4.2185 -1.3748 C 0 0 0 0 0 0 -2.5453 4.4699 -0.6317 O 0 0 0 0 0 0 -10.0816 8.4237 5.6860 H 0 0 0 0 0 0 -8.3663 8.6052 6.0334 H 0 0 0 0 0 0 -9.0964 9.4395 4.6403 H 0 0 0 0 0 0 -8.1725 5.4173 2.8850 H 0 0 0 0 0 0 -6.0679 5.1512 1.6225 H 0 0 0 0 0 0 -4.6843 8.9402 3.1665 H 0 0 0 0 0 0 -6.7592 9.2051 4.4126 H 0 0 0 0 0 0 -2.4663 10.5313 1.8378 H 0 0 0 0 0 0 -1.7481 9.7106 3.2081 H 0 0 0 0 0 0 0.7336 10.7437 1.4069 H 0 0 0 0 0 0 0.5572 13.9503 3.4198 H 0 0 0 0 0 0 2.4152 15.5604 3.4102 H 0 0 0 0 0 0 4.6479 13.0532 0.7385 H 0 0 0 0 0 0 2.8058 11.4047 0.7167 H 0 0 0 0 0 0 0.5021 6.4199 0.0636 H 0 0 0 0 0 0 -0.2197 7.2446 -1.3136 H 0 0 0 0 0 0 1.6567 5.4794 -2.2294 H 0 0 0 0 0 0 1.7301 3.3677 -3.5326 H 0 0 0 0 0 0 -0.1990 1.7944 -3.4637 H 0 0 0 0 0 0 -2.1981 2.3390 -2.0897 H 0 0 0 0 0 0 4.6713 16.4534 2.7625 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 11 35 1 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 15 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 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 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 2 0 0 0 26 56 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 M CHG 1 56 -1 M END > ZINC02715908 > -100.315 > 8.55197e-05 > 1 $$$$ ZINC02718828 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 5.9239 1.9821 4.0115 C 0 0 0 0 0 0 4.5219 2.0855 3.8081 O 0 0 0 0 0 0 3.7077 2.1938 4.9196 C 0 0 0 0 0 0 4.1883 2.2005 6.2531 C 0 0 0 0 0 0 3.2937 2.3164 7.3334 C 0 0 0 0 0 0 1.9127 2.4282 7.0950 C 0 0 0 0 0 0 1.4231 2.4228 5.7763 C 0 0 0 0 0 0 2.3178 2.3025 4.6855 C 0 0 0 0 0 0 1.9252 2.2919 3.3213 N 0 0 0 0 0 0 0.7049 2.2861 2.7585 C 0 0 0 0 0 0 -0.3521 2.2877 3.3867 O 0 0 0 0 0 0 0.6719 2.2586 1.2179 C 0 0 2 0 0 0 1.6150 2.7117 0.9068 H 0 0 0 0 0 0 -0.4588 3.1909 0.6656 C 0 0 2 0 0 0 -0.7719 3.8876 1.4454 H 0 0 0 0 0 0 -1.6345 2.4220 0.3132 N 0 0 0 0 0 0 -1.7005 1.1184 0.0374 C 0 0 0 0 0 0 -2.9028 0.6927 -0.3201 N 0 0 0 0 0 0 -3.5508 1.8890 -0.2153 C 0 0 0 0 0 0 -2.8636 2.9667 0.1432 N 0 0 0 0 0 0 -5.2676 2.0201 -0.5760 S 0 0 0 0 0 0 -5.8047 0.3357 -0.9718 C 0 0 0 0 0 0 -7.2872 0.3319 -1.2912 C 0 0 0 0 0 0 -8.2331 0.1316 -0.2639 C 0 0 0 0 0 0 -9.6102 0.1304 -0.5605 C 0 0 0 0 0 0 -10.0462 0.3326 -1.8844 C 0 0 0 0 0 0 -9.1047 0.5394 -2.9113 C 0 0 0 0 0 0 -7.7275 0.5406 -2.6152 C 0 0 0 0 0 0 -0.5444 0.3582 0.1201 N 0 0 0 0 0 0 0.6618 0.8296 0.6321 C 0 0 0 0 0 0 1.7728 0.0750 0.5717 C 0 0 0 0 0 0 0.0032 4.0402 -0.5185 C 0 0 0 0 0 0 0.5613 3.4345 -1.6673 C 0 0 0 0 0 0 0.9894 4.2256 -2.7506 C 0 0 0 0 0 0 0.8589 5.6259 -2.6950 C 0 0 0 0 0 0 0.2954 6.2354 -1.5593 C 0 0 0 0 0 0 -0.1311 5.4454 -0.4734 C 0 0 0 0 0 0 0.1657 7.5915 -1.5198 O 0 0 0 0 0 0 6.4235 1.9085 3.0456 H 0 0 0 0 0 0 6.3195 2.8625 4.5200 H 0 0 0 0 0 0 6.1793 1.0885 4.5827 H 0 0 0 0 0 0 5.2404 2.1183 6.4768 H 0 0 0 0 0 0 3.6676 2.3207 8.3472 H 0 0 0 0 0 0 1.2244 2.5190 7.9231 H 0 0 0 0 0 0 0.3577 2.5145 5.6322 H 0 0 0 0 0 0 2.7104 2.2550 2.6891 H 0 0 0 0 0 0 -5.2324 -0.0392 -1.8209 H 0 0 0 0 0 0 -5.5964 -0.3206 -0.1262 H 0 0 0 0 0 0 -7.9046 -0.0157 0.7549 H 0 0 0 0 0 0 -10.3321 -0.0215 0.2288 H 0 0 0 0 0 0 -11.1024 0.3345 -2.1111 H 0 0 0 0 0 0 -9.4387 0.7013 -3.9258 H 0 0 0 0 0 0 -7.0099 0.7081 -3.4053 H 0 0 0 0 0 0 -0.6318 -0.6035 -0.1730 H 0 0 0 0 0 0 1.7631 -0.9184 0.1460 H 0 0 0 0 0 0 2.7194 0.4341 0.9504 H 0 0 0 0 0 0 0.6623 2.3603 -1.7254 H 0 0 0 0 0 0 1.4153 3.7598 -3.6271 H 0 0 0 0 0 0 1.1845 6.2336 -3.5268 H 0 0 0 0 0 0 -0.5687 5.9130 0.3965 H 0 0 0 0 0 0 -0.3037 7.9037 -0.7619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 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 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 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 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 29 54 1 0 0 0 30 31 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 M END > ZINC02718828 > 12_R_10_30_14_13 > 14_S_16_32_12_15 > 11.5435 > 7.45097e-05 > 1 > 12_R_10_30_14_13 > 14_S_16_32_12_15 $$$$ ZINC02718836 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.5090 -2.3082 -5.8308 C 0 0 0 0 0 0 4.2006 -2.4785 -4.6036 O 0 0 0 0 0 0 3.6953 -1.8713 -3.4722 C 0 0 0 0 0 0 2.5010 -1.1092 -3.4594 C 0 0 0 0 0 0 2.0412 -0.5181 -2.2693 C 0 0 0 0 0 0 2.7672 -0.6741 -1.0708 C 0 0 0 0 0 0 3.9544 -1.4348 -1.0793 C 0 0 0 0 0 0 4.4265 -2.0360 -2.2732 C 0 0 0 0 0 0 5.5795 -2.7909 -2.3425 O 0 0 0 0 0 0 6.3501 -2.9610 -1.1628 C 0 0 0 0 0 0 2.2743 -0.0435 0.2314 C 0 0 2 0 0 0 3.0578 -0.2012 0.9753 H 0 0 0 0 0 0 0.9333 -0.6777 0.7248 C 0 0 2 0 0 0 0.8814 -1.6754 0.2840 H 0 0 0 0 0 0 -0.3340 0.0687 0.2440 C 0 0 0 0 0 0 -1.5090 -0.5604 0.0717 C 0 0 0 0 0 0 -0.2013 1.4251 -0.0402 N 0 0 0 0 0 0 1.0128 2.0949 -0.0592 C 0 0 0 0 0 0 2.1378 1.3939 0.0959 N 0 0 0 0 0 0 3.1896 2.2453 0.0425 N 0 0 0 0 0 0 2.5557 3.3960 -0.1482 C 0 0 0 0 0 0 1.1929 3.3956 -0.2251 N 0 0 0 0 0 0 3.4686 4.8922 -0.2915 S 0 0 0 0 0 0 2.2328 6.1886 -0.5655 C 0 0 0 0 0 0 2.9216 7.5323 -0.7056 C 0 0 0 0 0 0 3.1424 8.3379 0.4313 C 0 0 0 0 0 0 3.7844 9.5849 0.3008 C 0 0 0 0 0 0 4.2107 10.0291 -0.9659 C 0 0 0 0 0 0 3.9977 9.2243 -2.1019 C 0 0 0 0 0 0 3.3557 7.9773 -1.9720 C 0 0 0 0 0 0 1.0075 -0.9748 2.2369 C 0 0 0 0 0 0 1.8641 -1.7536 2.6494 O 0 0 0 0 0 0 0.1044 -0.3558 3.0190 N 0 0 0 0 0 0 -0.0720 -0.4119 4.4282 C 0 0 0 0 0 0 -1.2988 0.0613 4.9423 C 0 0 0 0 0 0 -1.5444 0.0560 6.3290 C 0 0 0 0 0 0 -0.5605 -0.4167 7.2172 C 0 0 0 0 0 0 0.6700 -0.8803 6.7159 C 0 0 0 0 0 0 0.9173 -0.8758 5.3293 C 0 0 0 0 0 0 2.5023 -2.7251 -5.7820 H 0 0 0 0 0 0 3.4541 -1.2565 -6.1150 H 0 0 0 0 0 0 4.0453 -2.8347 -6.6201 H 0 0 0 0 0 0 1.9159 -0.9639 -4.3537 H 0 0 0 0 0 0 1.1260 0.0550 -2.2845 H 0 0 0 0 0 0 4.4939 -1.5483 -0.1519 H 0 0 0 0 0 0 6.7053 -2.0046 -0.7769 H 0 0 0 0 0 0 5.7835 -3.4781 -0.3873 H 0 0 0 0 0 0 7.2254 -3.5690 -1.3910 H 0 0 0 0 0 0 -2.3905 -0.0440 -0.2818 H 0 0 0 0 0 0 -1.6106 -1.6184 0.2750 H 0 0 0 0 0 0 -1.0082 1.9796 -0.2896 H 0 0 0 0 0 0 1.6595 5.9610 -1.4647 H 0 0 0 0 0 0 1.5319 6.2063 0.2696 H 0 0 0 0 0 0 2.8253 7.9990 1.4070 H 0 0 0 0 0 0 3.9539 10.1989 1.1735 H 0 0 0 0 0 0 4.7059 10.9841 -1.0653 H 0 0 0 0 0 0 4.3310 9.5614 -3.0727 H 0 0 0 0 0 0 3.2030 7.3604 -2.8458 H 0 0 0 0 0 0 -0.5718 0.1958 2.5137 H 0 0 0 0 0 0 -2.0672 0.4282 4.2778 H 0 0 0 0 0 0 -2.4885 0.4150 6.7124 H 0 0 0 0 0 0 -0.7473 -0.4216 8.2816 H 0 0 0 0 0 0 1.4300 -1.2391 7.3947 H 0 0 0 0 0 0 1.8778 -1.2274 4.9838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 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 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 22 2 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 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 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02718836 > 11_S_19_6_13_12 > 13_R_31_15_11_14 > 28.1756 > 5.99158e-05 > 1 > 11_S_19_6_13_12 > 13_R_31_15_11_14 $$$$ ZINC02730019 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.0897 0.5777 -1.9874 C 0 0 0 0 0 0 -2.1425 1.0914 -0.5434 C 0 0 0 0 0 0 -1.2043 0.3228 0.3935 C 0 0 0 0 0 0 -1.3279 0.8719 1.6973 O 0 0 0 0 0 0 -0.5556 0.3391 2.7059 C 0 0 0 0 0 0 0.3407 -0.7450 2.5404 C 0 0 0 0 0 0 1.0900 -1.2264 3.6313 C 0 0 0 0 0 0 0.9645 -0.6280 4.9064 C 0 0 0 0 0 0 0.0647 0.4441 5.0723 C 0 0 0 0 0 0 -0.6839 0.9224 3.9807 C 0 0 0 0 0 0 1.6625 -1.0828 6.0565 N 0 0 0 0 0 0 2.8530 -1.7090 6.1335 C 0 0 0 0 0 0 3.5105 -2.0230 5.1438 O 0 0 0 0 0 0 3.2850 -2.0041 7.4972 C 0 0 0 0 0 0 4.1512 -2.9989 7.7494 C 0 0 0 0 0 0 4.6193 -3.3021 9.0925 C 0 0 0 0 0 0 5.7062 -3.8543 9.2581 O 0 0 0 0 0 0 3.8276 -2.9348 10.1472 N 0 0 0 0 0 0 2.6036 -2.2345 10.0313 C 0 0 0 0 0 0 1.6145 -2.5425 10.8128 N 0 0 0 0 0 0 0.3550 -1.8293 10.6743 C 0 0 0 0 0 0 -0.3640 -2.1098 9.3563 C 0 0 0 0 0 0 -1.0377 -1.0624 8.6921 C 0 0 0 0 0 0 -1.6806 -1.2994 7.4617 C 0 0 0 0 0 0 -1.6467 -2.5825 6.8841 C 0 0 0 0 0 0 -0.9854 -3.6340 7.5464 C 0 0 0 0 0 0 -0.3534 -3.4010 8.7829 C 0 0 0 0 0 0 2.6357 -0.9332 8.7474 S 0 0 0 0 0 0 4.2185 -3.3664 11.5112 C 0 0 0 0 0 0 4.2329 -4.8778 11.7218 C 0 0 0 0 0 0 3.0292 -5.6123 11.6612 C 0 0 0 0 0 0 3.0378 -7.0071 11.8554 C 0 0 0 0 0 0 4.2505 -7.6755 12.1103 C 0 0 0 0 0 0 5.4543 -6.9477 12.1709 C 0 0 0 0 0 0 5.4455 -5.5525 11.9787 C 0 0 0 0 0 0 -2.7670 1.1447 -2.6265 H 0 0 0 0 0 0 -1.0857 0.6708 -2.4026 H 0 0 0 0 0 0 -2.3805 -0.4717 -2.0438 H 0 0 0 0 0 0 -3.1644 1.0194 -0.1694 H 0 0 0 0 0 0 -1.8824 2.1503 -0.5250 H 0 0 0 0 0 0 -1.4742 -0.7345 0.4017 H 0 0 0 0 0 0 -0.1751 0.4120 0.0415 H 0 0 0 0 0 0 0.4720 -1.2310 1.5862 H 0 0 0 0 0 0 1.7507 -2.0650 3.4689 H 0 0 0 0 0 0 -0.0580 0.9134 6.0371 H 0 0 0 0 0 0 -1.3663 1.7481 4.1187 H 0 0 0 0 0 0 1.2228 -0.8780 6.9399 H 0 0 0 0 0 0 4.5380 -3.5952 6.9342 H 0 0 0 0 0 0 -0.3123 -2.1324 11.4822 H 0 0 0 0 0 0 0.5033 -0.7554 10.8064 H 0 0 0 0 0 0 -1.0679 -0.0725 9.1247 H 0 0 0 0 0 0 -2.1989 -0.4975 6.9555 H 0 0 0 0 0 0 -2.1331 -2.7615 5.9356 H 0 0 0 0 0 0 -0.9661 -4.6214 7.1074 H 0 0 0 0 0 0 0.1489 -4.2156 9.2860 H 0 0 0 0 0 0 5.2191 -2.9775 11.7075 H 0 0 0 0 0 0 3.6066 -2.9221 12.2977 H 0 0 0 0 0 0 2.0932 -5.1087 11.4692 H 0 0 0 0 0 0 2.1135 -7.5642 11.8083 H 0 0 0 0 0 0 4.2584 -8.7458 12.2563 H 0 0 0 0 0 0 6.3870 -7.4593 12.3591 H 0 0 0 0 0 0 6.3765 -5.0050 12.0121 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 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 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 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC02730019 > -0.567721 > 6.63097e-05 > 1 $$$$ ZINC02737141 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 0.9407 2.6251 -0.8884 C 0 0 0 0 0 0 1.2220 1.8346 0.2573 O 0 0 0 0 0 0 0.1589 1.3337 0.9761 C 0 0 0 0 0 0 -1.2022 1.5512 0.6443 C 0 0 0 0 0 0 -2.2244 0.9938 1.4366 C 0 0 0 0 0 0 -1.9010 0.2195 2.5648 C 0 0 0 0 0 0 -0.5525 -0.0133 2.9002 C 0 0 0 0 0 0 0.4679 0.5523 2.1080 C 0 0 0 0 0 0 -0.2036 -0.8387 4.1234 C 0 0 0 0 0 0 -1.1741 -1.8482 4.3643 O 0 0 0 0 0 0 -1.1305 -2.5614 5.5446 C 0 0 0 0 0 0 0.0047 -2.5417 6.3958 C 0 0 0 0 0 0 0.0427 -3.3171 7.5685 C 0 0 0 0 0 0 -1.0513 -4.1286 7.9089 C 0 0 0 0 0 0 -2.1835 -4.1588 7.0758 C 0 0 0 0 0 0 -2.2424 -3.3789 5.8989 C 0 0 0 0 0 0 -3.4706 -3.5005 5.0856 C 0 0 0 0 0 0 -3.8363 -2.6468 4.1957 N 0 0 0 0 0 0 -4.9167 -2.9741 3.4490 N 0 0 0 0 0 0 -5.2793 -2.3186 2.3349 C 0 0 0 0 0 0 -4.8973 -1.1836 2.0581 O 0 0 0 0 0 0 -6.1707 -3.0804 1.3510 C 0 0 0 0 0 0 -5.2159 -4.0622 0.1431 S 0 0 0 0 0 0 -4.3102 -5.0409 1.2913 C 0 0 0 0 0 0 -4.8815 -5.8035 2.2290 N 0 0 0 0 0 0 -3.8367 -6.3185 2.9847 N 0 0 0 0 0 0 -2.7017 -5.8272 2.4613 C 0 0 0 0 0 0 -2.9747 -5.0501 1.3978 N 0 0 0 0 0 0 -2.0506 -4.3648 0.5823 C 0 0 0 0 0 0 -1.2643 -5.0856 -0.3418 C 0 0 0 0 0 0 -0.3226 -4.4103 -1.1424 C 0 0 0 0 0 0 -0.1649 -3.0161 -1.0207 C 0 0 0 0 0 0 -0.9493 -2.2971 -0.0985 C 0 0 0 0 0 0 -1.8911 -2.9679 0.7041 C 0 0 0 0 0 0 -1.3844 -6.1055 3.0282 C 0 0 0 0 0 0 -0.4392 -5.0819 3.2275 C 0 0 0 0 0 0 0.7966 -5.4076 3.8043 C 0 0 0 0 0 0 1.1265 -6.6594 4.1734 N 0 0 0 0 0 0 0.2214 -7.6379 3.9847 C 0 0 0 0 0 0 -1.0430 -7.4133 3.4193 C 0 0 0 0 0 0 0.3782 3.5220 -0.6255 H 0 0 0 0 0 0 0.3879 2.0575 -1.6381 H 0 0 0 0 0 0 1.8778 2.9458 -1.3431 H 0 0 0 0 0 0 -1.4914 2.1385 -0.2134 H 0 0 0 0 0 0 -3.2631 1.1515 1.1821 H 0 0 0 0 0 0 -2.6947 -0.2047 3.1654 H 0 0 0 0 0 0 1.5036 0.3859 2.3643 H 0 0 0 0 0 0 0.7741 -1.2993 3.9741 H 0 0 0 0 0 0 -0.1366 -0.1614 4.9762 H 0 0 0 0 0 0 0.8742 -1.9468 6.1639 H 0 0 0 0 0 0 0.9171 -3.2946 8.2032 H 0 0 0 0 0 0 -1.0215 -4.7302 8.8062 H 0 0 0 0 0 0 -3.0151 -4.7914 7.3518 H 0 0 0 0 0 0 -4.0874 -4.3837 5.2626 H 0 0 0 0 0 0 -5.2819 -3.9057 3.6059 H 0 0 0 0 0 0 -6.8529 -3.7350 1.8939 H 0 0 0 0 0 0 -6.7868 -2.3639 0.8079 H 0 0 0 0 0 0 -1.3779 -6.1556 -0.4395 H 0 0 0 0 0 0 0.2796 -4.9616 -1.8501 H 0 0 0 0 0 0 0.5575 -2.4957 -1.6334 H 0 0 0 0 0 0 -0.8288 -1.2282 -0.0026 H 0 0 0 0 0 0 -2.4785 -2.4031 1.4153 H 0 0 0 0 0 0 -0.6583 -4.0563 2.9675 H 0 0 0 0 0 0 1.5379 -4.6417 3.9789 H 0 0 0 0 0 0 0.5136 -8.6296 4.2972 H 0 0 0 0 0 0 -1.7441 -8.2262 3.2966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 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 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC02737141 > -14.8238 > 0.000125811 > 1 $$$$ ZINC02738846 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -14.7901 13.7692 -2.7212 C 0 0 0 0 0 0 -13.6378 12.7699 -2.6061 C 0 0 0 0 0 0 -13.9359 11.8643 -1.5540 O 0 0 0 0 0 0 -13.0233 10.8736 -1.2642 C 0 0 0 0 0 0 -13.3440 10.0008 -0.2073 C 0 0 0 0 0 0 -12.4737 8.9578 0.1625 C 0 0 0 0 0 0 -11.2513 8.7720 -0.5249 C 0 0 0 0 0 0 -10.9309 9.6394 -1.5898 C 0 0 0 0 0 0 -11.8033 10.6821 -1.9571 C 0 0 0 0 0 0 -10.3201 7.7396 -0.2290 N 0 0 0 0 0 0 -10.2403 6.9151 0.8306 C 0 0 0 0 0 0 -11.0121 6.9283 1.7856 O 0 0 0 0 0 0 -9.0885 5.9090 0.8268 C 0 0 0 0 0 0 -8.0219 5.9685 -0.6563 S 0 0 0 0 0 0 -6.8746 4.6985 -0.2245 C 0 0 0 0 0 0 -6.9033 3.9819 0.9057 N 0 0 0 0 0 0 -5.8117 3.1222 0.8509 N 0 0 0 0 0 0 -5.2109 3.3712 -0.3159 C 0 0 0 0 0 0 -5.8387 4.3404 -0.9991 N 0 0 0 0 0 0 -5.4686 4.8816 -2.2501 C 0 0 0 0 0 0 -4.2512 5.5834 -2.3844 C 0 0 0 0 0 0 -3.8749 6.1107 -3.6347 C 0 0 0 0 0 0 -4.7136 5.9398 -4.7533 C 0 0 0 0 0 0 -5.9285 5.2390 -4.6225 C 0 0 0 0 0 0 -6.3056 4.7083 -3.3735 C 0 0 0 0 0 0 -3.9580 2.6986 -0.7766 C 0 0 0 0 0 0 -2.7810 3.2889 -0.1600 N 0 0 0 0 0 0 -1.4822 3.1094 -0.4790 C 0 0 0 0 0 0 -1.1237 2.3023 -1.5828 C 0 0 0 0 0 0 0.2273 2.1098 -1.9231 C 0 0 0 0 0 0 1.2394 2.7223 -1.1645 C 0 0 0 0 0 0 0.9025 3.5316 -0.0618 C 0 0 0 0 0 0 -0.4601 3.7321 0.2893 C 0 0 0 0 0 0 -0.7597 4.5567 1.4029 C 0 0 0 0 0 0 0.2704 5.1622 2.1483 C 0 0 0 0 0 0 1.6149 4.9543 1.7924 C 0 0 0 0 0 0 1.9300 4.1406 0.6888 C 0 0 0 0 0 0 -14.6064 14.4884 -3.5193 H 0 0 0 0 0 0 -15.7284 13.2583 -2.9382 H 0 0 0 0 0 0 -14.9185 14.3239 -1.7915 H 0 0 0 0 0 0 -12.7091 13.3035 -2.3980 H 0 0 0 0 0 0 -13.5221 12.2335 -3.5491 H 0 0 0 0 0 0 -14.2731 10.1325 0.3275 H 0 0 0 0 0 0 -12.7737 8.3126 0.9738 H 0 0 0 0 0 0 -10.0068 9.5165 -2.1353 H 0 0 0 0 0 0 -11.5125 11.3219 -2.7754 H 0 0 0 0 0 0 -9.5719 7.6068 -0.8940 H 0 0 0 0 0 0 -9.5100 4.9081 0.9261 H 0 0 0 0 0 0 -8.4801 6.0877 1.7141 H 0 0 0 0 0 0 -3.5987 5.7133 -1.5320 H 0 0 0 0 0 0 -2.9408 6.6448 -3.7346 H 0 0 0 0 0 0 -4.4239 6.3456 -5.7124 H 0 0 0 0 0 0 -6.5712 5.1076 -5.4812 H 0 0 0 0 0 0 -7.2385 4.1704 -3.2810 H 0 0 0 0 0 0 -3.8937 2.7530 -1.8635 H 0 0 0 0 0 0 -4.0124 1.6420 -0.5109 H 0 0 0 0 0 0 -2.9717 3.7233 0.7323 H 0 0 0 0 0 0 -1.8743 1.8139 -2.1847 H 0 0 0 0 0 0 0.4870 1.4888 -2.7678 H 0 0 0 0 0 0 2.2745 2.5677 -1.4331 H 0 0 0 0 0 0 -1.7794 4.7398 1.7035 H 0 0 0 0 0 0 0.0272 5.7872 2.9956 H 0 0 0 0 0 0 2.4047 5.4185 2.3652 H 0 0 0 0 0 0 2.9655 3.9866 0.4219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 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 18 26 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 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02738846 > 12.7565 > 6.93113e-05 > 1 $$$$ ZINC02738855 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 12.1642 16.1900 -5.4267 C 0 0 0 0 0 0 11.4696 15.1894 -4.5263 C 0 0 0 0 0 0 11.6168 13.8069 -4.7562 C 0 0 0 0 0 0 10.9694 12.8775 -3.9196 C 0 0 0 0 0 0 10.1684 13.3190 -2.8471 C 0 0 0 0 0 0 10.0207 14.7054 -2.6198 C 0 0 0 0 0 0 10.6679 15.6353 -3.4564 C 0 0 0 0 0 0 9.5632 12.4018 -2.0716 N 0 0 0 0 0 0 8.8028 12.6267 -0.8527 C 0 0 0 0 0 0 8.0700 11.3955 -0.4253 C 0 0 0 0 0 0 8.6412 10.3613 0.1991 N 0 0 0 0 0 0 7.6318 9.4216 0.3791 N 0 0 0 0 0 0 6.5284 9.9523 -0.1593 C 0 0 0 0 0 0 6.7695 11.1703 -0.6678 N 0 0 0 0 0 0 5.8584 12.0273 -1.3244 C 0 0 0 0 0 0 6.0630 12.3742 -2.6775 C 0 0 0 0 0 0 5.1627 13.2398 -3.3280 C 0 0 0 0 0 0 4.0551 13.7595 -2.6302 C 0 0 0 0 0 0 3.8487 13.4158 -1.2799 C 0 0 0 0 0 0 4.7497 12.5530 -0.6261 C 0 0 0 0 0 0 4.9602 9.1519 -0.2247 S 0 0 0 0 0 0 4.8584 8.5801 1.5113 C 0 0 1 0 0 0 5.8148 8.1277 1.7748 H 0 0 0 0 0 0 4.6077 9.7692 2.4592 C 0 0 0 0 0 0 3.8238 7.4612 1.7213 C 0 0 0 0 0 0 3.4029 7.2153 2.8510 O 0 0 0 0 0 0 3.4316 6.7875 0.6290 N 0 0 0 0 0 0 2.5376 5.7684 0.6252 N 0 0 0 0 0 0 2.2626 5.2378 -0.5120 C 0 0 0 0 0 0 1.3127 4.1224 -0.6903 C 0 0 0 0 0 0 1.1289 3.6236 -2.0011 C 0 0 0 0 0 0 0.2401 2.5602 -2.2529 C 0 0 0 0 0 0 -0.4791 1.9805 -1.1924 C 0 0 0 0 0 0 -0.3062 2.4675 0.1164 C 0 0 0 0 0 0 0.5814 3.5308 0.3740 C 0 0 0 0 0 0 0.7061 3.9596 1.6523 F 0 0 0 0 0 0 11.5193 16.4523 -6.2657 H 0 0 0 0 0 0 12.4071 17.1023 -4.8812 H 0 0 0 0 0 0 13.0933 15.7788 -5.8225 H 0 0 0 0 0 0 12.2265 13.4518 -5.5742 H 0 0 0 0 0 0 11.0957 11.8224 -4.1131 H 0 0 0 0 0 0 9.4154 15.0778 -1.8079 H 0 0 0 0 0 0 10.5453 16.6923 -3.2709 H 0 0 0 0 0 0 9.8234 11.4333 -2.2073 H 0 0 0 0 0 0 8.0961 13.4462 -0.9838 H 0 0 0 0 0 0 9.4850 12.9191 -0.0533 H 0 0 0 0 0 0 6.9141 11.9839 -3.2184 H 0 0 0 0 0 0 5.3238 13.5056 -4.3630 H 0 0 0 0 0 0 3.3638 14.4226 -3.1309 H 0 0 0 0 0 0 2.9985 13.8140 -0.7449 H 0 0 0 0 0 0 4.5842 12.2947 0.4102 H 0 0 0 0 0 0 3.6601 10.2593 2.2343 H 0 0 0 0 0 0 4.5719 9.4456 3.5006 H 0 0 0 0 0 0 5.4003 10.5130 2.3855 H 0 0 0 0 0 0 3.8111 7.0692 -0.2632 H 0 0 0 0 0 0 2.7500 5.6188 -1.4109 H 0 0 0 0 0 0 1.6726 4.0550 -2.8292 H 0 0 0 0 0 0 0.1105 2.1891 -3.2599 H 0 0 0 0 0 0 -1.1621 1.1643 -1.3798 H 0 0 0 0 0 0 -0.8552 2.0277 0.9359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC02738855 > 22_S_21_25_24_23 > 25.0201 > 5.44248e-05 > 1 > 22_S_21_25_24_23 $$$$ ZINC02738857 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 11.6476 17.9766 -0.1486 C 0 0 0 0 0 0 11.0397 16.5998 0.0224 C 0 0 0 0 0 0 10.7951 15.7882 -1.1033 C 0 0 0 0 0 0 10.2279 14.5092 -0.9439 C 0 0 0 0 0 0 9.8984 14.0293 0.3398 C 0 0 0 0 0 0 10.1428 14.8455 1.4667 C 0 0 0 0 0 0 10.7100 16.1247 1.3076 C 0 0 0 0 0 0 9.3546 12.8044 0.4519 N 0 0 0 0 0 0 9.0472 12.0720 1.6701 C 0 0 0 0 0 0 8.1982 10.8735 1.3913 C 0 0 0 0 0 0 8.6619 9.7266 0.8846 N 0 0 0 0 0 0 7.5529 8.8997 0.7366 N 0 0 0 0 0 0 6.5015 9.6148 1.1488 C 0 0 0 0 0 0 6.8676 10.8372 1.5618 N 0 0 0 0 0 0 6.0320 11.8750 2.0311 C 0 0 0 0 0 0 5.9268 13.0807 1.3043 C 0 0 0 0 0 0 5.0989 14.1183 1.7741 C 0 0 0 0 0 0 4.3732 13.9545 2.9700 C 0 0 0 0 0 0 4.4771 12.7532 3.6981 C 0 0 0 0 0 0 5.3065 11.7149 3.2313 C 0 0 0 0 0 0 4.8436 9.0308 1.1244 S 0 0 0 0 0 0 4.6164 9.0213 -0.6890 C 0 0 2 0 0 0 5.5524 8.6885 -1.1392 H 0 0 0 0 0 0 4.3179 10.4432 -1.2017 C 0 0 0 0 0 0 3.5663 8.0037 -1.1647 C 0 0 0 0 0 0 3.0191 8.1464 -2.2575 O 0 0 0 0 0 0 3.3083 6.9755 -0.3419 N 0 0 0 0 0 0 2.4286 5.9771 -0.6008 N 0 0 0 0 0 0 2.2982 5.0672 0.2968 C 0 0 0 0 0 0 1.3850 3.9146 0.1720 C 0 0 0 0 0 0 1.3714 2.9742 1.2285 C 0 0 0 0 0 0 0.5277 1.8470 1.1835 C 0 0 0 0 0 0 -0.3164 1.6461 0.0767 C 0 0 0 0 0 0 -0.3134 2.5743 -0.9809 C 0 0 0 0 0 0 0.5283 3.7034 -0.9411 C 0 0 0 0 0 0 0.4876 4.5641 -1.9856 F 0 0 0 0 0 0 10.8622 18.7205 -0.2837 H 0 0 0 0 0 0 12.2373 18.2538 0.7257 H 0 0 0 0 0 0 12.3038 18.0074 -1.0189 H 0 0 0 0 0 0 11.0405 16.1413 -2.0943 H 0 0 0 0 0 0 10.0484 13.9035 -1.8200 H 0 0 0 0 0 0 9.9030 14.5093 2.4635 H 0 0 0 0 0 0 10.8903 16.7381 2.1782 H 0 0 0 0 0 0 9.3375 12.2259 -0.3783 H 0 0 0 0 0 0 8.5450 12.7157 2.3922 H 0 0 0 0 0 0 9.9772 11.7386 2.1325 H 0 0 0 0 0 0 6.4834 13.2166 0.3873 H 0 0 0 0 0 0 5.0215 15.0403 1.2157 H 0 0 0 0 0 0 3.7362 14.7507 3.3284 H 0 0 0 0 0 0 3.9188 12.6274 4.6146 H 0 0 0 0 0 0 5.3795 10.7955 3.7946 H 0 0 0 0 0 0 3.3942 10.8305 -0.7706 H 0 0 0 0 0 0 5.1215 11.1342 -0.9509 H 0 0 0 0 0 0 4.2076 10.4603 -2.2869 H 0 0 0 0 0 0 3.7881 6.9455 0.5460 H 0 0 0 0 0 0 2.8896 5.1310 1.2117 H 0 0 0 0 0 0 2.0131 3.1103 2.0871 H 0 0 0 0 0 0 0.5289 1.1365 1.9981 H 0 0 0 0 0 0 -0.9655 0.7829 0.0367 H 0 0 0 0 0 0 -0.9591 2.4269 -1.8339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M END > ZINC02738857 > 22_R_21_25_24_23 > 25.0436 > 9.65055e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC02741592 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -6.9665 -0.8199 -10.4326 C 0 0 0 0 0 0 -5.6572 -0.4430 -9.8301 C 0 0 0 0 0 0 -4.3954 -0.2819 -10.3300 C 0 0 0 0 0 0 -3.5749 0.0900 -9.2281 C 0 0 0 0 0 0 -4.3934 0.1298 -8.1330 C 0 0 0 0 0 0 -5.6688 -0.1949 -8.4917 O 0 0 0 0 0 0 -4.1081 0.4453 -6.7552 C 0 0 0 0 0 0 -5.0065 0.4371 -5.8368 N 0 0 0 0 0 0 -4.6070 0.7525 -4.5802 N 0 0 0 0 0 0 -5.4122 0.7840 -3.5073 C 0 0 0 0 0 0 -6.6134 0.5274 -3.5537 O 0 0 0 0 0 0 -4.7766 1.1700 -2.1716 C 0 0 0 0 0 0 -2.9509 1.2543 -2.1889 S 0 0 0 0 0 0 -2.6776 1.6940 -0.5015 C 0 0 0 0 0 0 -3.6360 1.9726 0.3903 N 0 0 0 0 0 0 -2.9847 2.2955 1.5758 N 0 0 0 0 0 0 -1.6796 2.1746 1.3181 C 0 0 0 0 0 0 -1.4577 1.8111 0.0458 N 0 0 0 0 0 0 -0.2075 1.6197 -0.5829 C 0 0 0 0 0 0 0.6765 2.7084 -0.7447 C 0 0 0 0 0 0 1.9292 2.5151 -1.3580 C 0 0 0 0 0 0 2.3017 1.2350 -1.8126 C 0 0 0 0 0 0 1.4221 0.1466 -1.6517 C 0 0 0 0 0 0 0.1697 0.3370 -1.0359 C 0 0 0 0 0 0 -0.5972 2.4688 2.3061 C 0 0 0 0 0 0 -0.3427 3.8969 2.4050 N 0 0 0 0 0 0 0.6838 4.5307 3.0095 C 0 0 0 0 0 0 1.7313 3.7884 3.6013 C 0 0 0 0 0 0 2.8055 4.4402 4.2332 C 0 0 0 0 0 0 2.8478 5.8441 4.2818 C 0 0 0 0 0 0 1.8144 6.6017 3.6966 C 0 0 0 0 0 0 0.7250 5.9515 3.0556 C 0 0 0 0 0 0 -0.2938 6.7479 2.4745 C 0 0 0 0 0 0 -0.2306 8.1536 2.5334 C 0 0 0 0 0 0 0.8513 8.7851 3.1725 C 0 0 0 0 0 0 1.8721 8.0101 3.7525 C 0 0 0 0 0 0 -7.3566 -1.7263 -9.9694 H 0 0 0 0 0 0 -7.6993 -0.0258 -10.2883 H 0 0 0 0 0 0 -6.8683 -1.0007 -11.5028 H 0 0 0 0 0 0 -4.0999 -0.4150 -11.3607 H 0 0 0 0 0 0 -2.5161 0.3023 -9.2364 H 0 0 0 0 0 0 -3.0719 0.6967 -6.5243 H 0 0 0 0 0 0 -3.6292 0.9684 -4.4488 H 0 0 0 0 0 0 -5.0946 0.4458 -1.4207 H 0 0 0 0 0 0 -5.1806 2.1376 -1.8728 H 0 0 0 0 0 0 0.4007 3.6928 -0.3923 H 0 0 0 0 0 0 2.6048 3.3501 -1.4771 H 0 0 0 0 0 0 3.2636 1.0880 -2.2834 H 0 0 0 0 0 0 1.7086 -0.8354 -1.9996 H 0 0 0 0 0 0 -0.4995 -0.5030 -0.9143 H 0 0 0 0 0 0 -0.9039 2.0890 3.2817 H 0 0 0 0 0 0 0.3092 1.9329 2.0240 H 0 0 0 0 0 0 -1.1428 4.4636 2.1598 H 0 0 0 0 0 0 1.7291 2.7096 3.5860 H 0 0 0 0 0 0 3.5980 3.8606 4.6832 H 0 0 0 0 0 0 3.6767 6.3359 4.7704 H 0 0 0 0 0 0 -1.1372 6.2978 1.9748 H 0 0 0 0 0 0 -1.0151 8.7479 2.0874 H 0 0 0 0 0 0 0.8986 9.8636 3.2181 H 0 0 0 0 0 0 2.6998 8.5033 4.2412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 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 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 25 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 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 56 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC02741592 > 21.7811 > 9.63797e-05 > 1 $$$$ ZINC02744346 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.8118 9.6950 2.4175 C 0 0 0 0 0 0 4.9839 8.5424 1.4089 C 0 0 1 0 0 0 5.9512 8.0722 1.5878 H 0 0 0 0 0 0 3.9543 7.4241 1.6450 C 0 0 0 0 0 0 3.5975 7.1455 2.7891 O 0 0 0 0 0 0 3.4945 6.7872 0.5569 N 0 0 0 0 0 0 2.5942 5.7738 0.5732 N 0 0 0 0 0 0 2.2501 5.2812 -0.5624 C 0 0 0 0 0 0 1.2832 4.1775 -0.7204 C 0 0 0 0 0 0 1.0207 3.7217 -2.0334 C 0 0 0 0 0 0 0.1109 2.6719 -2.2669 C 0 0 0 0 0 0 -0.5504 2.0628 -1.1854 C 0 0 0 0 0 0 -0.2990 2.5070 0.1259 C 0 0 0 0 0 0 0.6099 3.5566 0.3652 C 0 0 0 0 0 0 0.8110 3.9437 1.6470 F 0 0 0 0 0 0 4.9718 9.1819 -0.3062 S 0 0 0 0 0 0 6.5510 9.9630 -0.3197 C 0 0 0 0 0 0 7.6822 9.4013 0.1205 N 0 0 0 0 0 0 8.6875 10.3393 -0.0902 N 0 0 0 0 0 0 8.0874 11.4015 -0.6358 C 0 0 0 0 0 0 6.7705 11.1980 -0.7947 N 0 0 0 0 0 0 5.8241 12.0922 -1.3422 C 0 0 0 0 0 0 5.9136 12.4775 -2.6972 C 0 0 0 0 0 0 4.9768 13.3792 -3.2380 C 0 0 0 0 0 0 3.9470 13.8965 -2.4281 C 0 0 0 0 0 0 3.8551 13.5139 -1.0756 C 0 0 0 0 0 0 4.7930 12.6150 -0.5317 C 0 0 0 0 0 0 8.7969 12.6487 -1.0560 C 0 0 0 0 0 0 9.3312 12.5418 -2.4031 N 0 0 0 0 0 0 9.8686 13.5019 -3.1743 C 0 0 0 0 0 0 9.8420 14.8624 -2.7981 C 0 0 0 0 0 0 10.4150 15.8376 -3.6348 C 0 0 0 0 0 0 11.0159 15.4566 -4.8482 C 0 0 0 0 0 0 11.0448 14.1004 -5.2263 C 0 0 0 0 0 0 10.4709 13.1087 -4.3917 C 0 0 0 0 0 0 10.4586 11.7600 -4.6926 O 0 0 0 0 0 0 11.0955 11.3324 -5.8870 C 0 0 0 0 0 0 4.8446 9.3308 3.4455 H 0 0 0 0 0 0 5.6054 10.4348 2.3178 H 0 0 0 0 0 0 3.8562 10.2011 2.2780 H 0 0 0 0 0 0 3.8238 7.0951 -0.3466 H 0 0 0 0 0 0 2.6878 5.6880 -1.4755 H 0 0 0 0 0 0 1.5191 4.1762 -2.8776 H 0 0 0 0 0 0 -0.0791 2.3339 -3.2760 H 0 0 0 0 0 0 -1.2492 1.2569 -1.3587 H 0 0 0 0 0 0 -0.8033 2.0445 0.9614 H 0 0 0 0 0 0 6.7041 12.0886 -3.3240 H 0 0 0 0 0 0 5.0505 13.6740 -4.2749 H 0 0 0 0 0 0 3.2275 14.5872 -2.8446 H 0 0 0 0 0 0 3.0644 13.9098 -0.4547 H 0 0 0 0 0 0 4.7155 12.3263 0.5068 H 0 0 0 0 0 0 8.1139 13.4952 -0.9814 H 0 0 0 0 0 0 9.6150 12.8351 -0.3590 H 0 0 0 0 0 0 9.5178 11.5988 -2.7257 H 0 0 0 0 0 0 9.3864 15.1751 -1.8712 H 0 0 0 0 0 0 10.3935 16.8778 -3.3440 H 0 0 0 0 0 0 11.4566 16.2054 -5.4906 H 0 0 0 0 0 0 11.5142 13.8466 -6.1637 H 0 0 0 0 0 0 11.0168 10.2483 -5.9678 H 0 0 0 0 0 0 10.6196 11.7635 -6.7688 H 0 0 0 0 0 0 12.1564 11.5862 -5.8865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 16 17 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 20 28 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02744346 > 2_S_16_4_1_3 > 27.3105 > 8.29366e-05 > 1 > 2_S_16_4_1_3 $$$$ ZINC02744348 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.2298 10.5827 -1.1665 C 0 0 0 0 0 0 4.5554 9.1488 -0.7067 C 0 0 2 0 0 0 5.4715 8.8329 -1.2073 H 0 0 0 0 0 0 3.4889 8.1386 -1.1612 C 0 0 0 0 0 0 2.8741 8.3189 -2.2118 O 0 0 0 0 0 0 3.2933 7.0739 -0.3683 N 0 0 0 0 0 0 2.4109 6.0748 -0.6150 N 0 0 0 0 0 0 2.3458 5.1276 0.2505 C 0 0 0 0 0 0 1.4399 3.9683 0.1336 C 0 0 0 0 0 0 1.5015 2.9859 1.1493 C 0 0 0 0 0 0 0.6698 1.8497 1.1089 C 0 0 0 0 0 0 -0.2378 1.6819 0.0477 C 0 0 0 0 0 0 -0.3099 2.6521 -0.9689 C 0 0 0 0 0 0 0.5196 3.7903 -0.9335 C 0 0 0 0 0 0 0.4054 4.6918 -1.9373 F 0 0 0 0 0 0 4.8633 9.1095 1.0944 S 0 0 0 0 0 0 6.5185 9.6997 1.0600 C 0 0 0 0 0 0 7.5530 9.0007 0.5826 N 0 0 0 0 0 0 8.6645 9.8290 0.7040 N 0 0 0 0 0 0 8.2188 10.9612 1.2581 C 0 0 0 0 0 0 6.8980 10.9116 1.4900 N 0 0 0 0 0 0 6.0812 11.9267 2.0354 C 0 0 0 0 0 0 5.9023 13.1424 1.3405 C 0 0 0 0 0 0 5.0919 14.1556 1.8876 C 0 0 0 0 0 0 4.4568 13.9572 3.1289 C 0 0 0 0 0 0 4.6337 12.7455 3.8249 C 0 0 0 0 0 0 5.4460 11.7316 3.2807 C 0 0 0 0 0 0 9.0710 12.1569 1.5384 C 0 0 0 0 0 0 9.1783 13.0264 0.3792 N 0 0 0 0 0 0 9.6757 14.2719 0.2993 C 0 0 0 0 0 0 10.0879 14.9856 1.4455 C 0 0 0 0 0 0 10.6011 16.2894 1.3181 C 0 0 0 0 0 0 10.7038 16.8826 0.0467 C 0 0 0 0 0 0 10.2937 16.1733 -1.0986 C 0 0 0 0 0 0 9.7750 14.8592 -0.9830 C 0 0 0 0 0 0 9.3502 14.0998 -2.0566 O 0 0 0 0 0 0 9.4599 14.6557 -3.3582 C 0 0 0 0 0 0 3.3264 10.9551 -0.6825 H 0 0 0 0 0 0 5.0429 11.2695 -0.9351 H 0 0 0 0 0 0 4.0692 10.6285 -2.2446 H 0 0 0 0 0 0 3.8263 7.0144 0.4871 H 0 0 0 0 0 0 2.9910 5.1625 1.1299 H 0 0 0 0 0 0 2.1928 3.0961 1.9725 H 0 0 0 0 0 0 0.7288 1.1069 1.8920 H 0 0 0 0 0 0 -0.8781 0.8121 0.0115 H 0 0 0 0 0 0 -1.0046 2.5303 -1.7868 H 0 0 0 0 0 0 6.3886 13.3045 0.3886 H 0 0 0 0 0 0 4.9585 15.0852 1.3531 H 0 0 0 0 0 0 3.8330 14.7348 3.5467 H 0 0 0 0 0 0 4.1446 12.5928 4.7762 H 0 0 0 0 0 0 5.5752 10.8036 3.8192 H 0 0 0 0 0 0 8.6605 12.7014 2.3891 H 0 0 0 0 0 0 10.0666 11.8160 1.8256 H 0 0 0 0 0 0 9.0317 12.5801 -0.5195 H 0 0 0 0 0 0 10.0181 14.5477 2.4292 H 0 0 0 0 0 0 10.9164 16.8332 2.1967 H 0 0 0 0 0 0 11.0984 17.8837 -0.0514 H 0 0 0 0 0 0 10.3874 16.6607 -2.0563 H 0 0 0 0 0 0 9.0964 13.9334 -4.0891 H 0 0 0 0 0 0 8.8553 15.5581 -3.4586 H 0 0 0 0 0 0 10.4968 14.8838 -3.6086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 16 17 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 20 28 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC02744348 > 2_R_16_4_1_3 > 27.244 > 6.71464e-05 > 1 > 2_R_16_4_1_3 $$$$ ZINC02744487 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 12.9330 8.1365 4.0128 C 0 0 0 0 0 0 14.1003 7.1632 4.0043 C 0 0 0 0 0 0 15.1199 7.3037 4.9696 C 0 0 0 0 0 0 16.2128 6.4175 4.9860 C 0 0 0 0 0 0 16.2911 5.3847 4.0344 C 0 0 0 0 0 0 15.2781 5.2384 3.0681 C 0 0 0 0 0 0 14.1772 6.1241 3.0454 C 0 0 0 0 0 0 13.1978 5.9976 2.1312 N 0 0 0 0 0 0 13.1378 5.0951 0.9932 C 0 0 0 0 0 0 11.7752 5.0817 0.3783 C 0 0 0 0 0 0 11.3093 6.0354 -0.4334 N 0 0 0 0 0 0 10.0040 5.6675 -0.7408 N 0 0 0 0 0 0 9.7730 4.5247 -0.0844 C 0 0 0 0 0 0 10.8491 4.1410 0.6194 N 0 0 0 0 0 0 10.9787 3.0030 1.4464 C 0 0 0 0 0 0 11.2019 3.1570 2.8319 C 0 0 0 0 0 0 11.3451 2.0227 3.6540 C 0 0 0 0 0 0 11.2638 0.7323 3.0955 C 0 0 0 0 0 0 11.0419 0.5754 1.7134 C 0 0 0 0 0 0 10.9018 1.7084 0.8886 C 0 0 0 0 0 0 8.2471 3.6403 -0.1016 S 0 0 0 0 0 0 7.7815 3.8708 -1.8579 C 0 0 1 0 0 0 7.9132 4.9235 -2.1087 H 0 0 0 0 0 0 8.6934 3.0336 -2.7759 C 0 0 0 0 0 0 6.2953 3.5872 -2.1358 C 0 0 0 0 0 0 5.9010 3.4427 -3.2928 O 0 0 0 0 0 0 5.4796 3.5166 -1.0727 N 0 0 0 0 0 0 4.1469 3.2829 -1.1378 N 0 0 0 0 0 0 3.5062 3.2256 -0.0252 C 0 0 0 0 0 0 2.0573 2.9778 0.0325 C 0 0 0 0 0 0 1.2886 2.7912 -1.1385 C 0 0 0 0 0 0 -0.0960 2.5562 -1.0471 C 0 0 0 0 0 0 -0.7246 2.5055 0.2116 C 0 0 0 0 0 0 0.0314 2.6905 1.3954 C 0 0 0 0 0 0 1.4171 2.9249 1.2893 C 0 0 0 0 0 0 -0.4976 2.6575 2.6671 O 0 0 0 0 0 0 -1.8919 2.4266 2.8069 C 0 0 0 0 0 0 11.9921 7.6001 4.1385 H 0 0 0 0 0 0 13.0192 8.8570 4.8262 H 0 0 0 0 0 0 12.8958 8.6919 3.0752 H 0 0 0 0 0 0 15.0700 8.0941 5.7042 H 0 0 0 0 0 0 16.9907 6.5310 5.7274 H 0 0 0 0 0 0 17.1293 4.7037 4.0437 H 0 0 0 0 0 0 15.3662 4.4378 2.3502 H 0 0 0 0 0 0 12.5171 6.7439 2.0881 H 0 0 0 0 0 0 13.4174 4.0832 1.2864 H 0 0 0 0 0 0 13.8562 5.4195 0.2392 H 0 0 0 0 0 0 11.2718 4.1443 3.2673 H 0 0 0 0 0 0 11.5189 2.1442 4.7136 H 0 0 0 0 0 0 11.3724 -0.1377 3.7277 H 0 0 0 0 0 0 10.9790 -0.4148 1.2854 H 0 0 0 0 0 0 10.7320 1.5798 -0.1711 H 0 0 0 0 0 0 8.6002 1.9690 -2.5599 H 0 0 0 0 0 0 8.4404 3.1800 -3.8271 H 0 0 0 0 0 0 9.7403 3.3121 -2.6602 H 0 0 0 0 0 0 5.8834 3.6264 -0.1533 H 0 0 0 0 0 0 4.0351 3.3622 0.9197 H 0 0 0 0 0 0 1.7568 2.8274 -2.1129 H 0 0 0 0 0 0 -0.6765 2.4147 -1.9472 H 0 0 0 0 0 0 -1.7879 2.3232 0.2407 H 0 0 0 0 0 0 1.9886 3.0654 2.1951 H 0 0 0 0 0 0 -2.4763 3.2086 2.3201 H 0 0 0 0 0 0 -2.1779 1.4551 2.4015 H 0 0 0 0 0 0 -2.1530 2.4313 3.8651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 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 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 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02744487 > 22_S_21_25_24_23 > 14.1435 > 0.000105156 > 1 > 22_S_21_25_24_23 $$$$ ZINC02744489 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.8111 1.5341 0.8578 C 0 0 0 0 0 0 0.7713 0.4939 0.4748 C 0 0 0 0 0 0 0.5145 0.2486 -0.8909 C 0 0 0 0 0 0 -0.4425 -0.7087 -1.2753 C 0 0 0 0 0 0 -1.1482 -1.4269 -0.2932 C 0 0 0 0 0 0 -0.8974 -1.1880 1.0711 C 0 0 0 0 0 0 0.0619 -0.2280 1.4651 C 0 0 0 0 0 0 0.3127 0.0160 2.7645 N 0 0 0 0 0 0 -0.2000 -0.6868 3.9292 C 0 0 0 0 0 0 0.1081 0.0518 5.1919 C 0 0 0 0 0 0 1.3020 0.0460 5.7919 N 0 0 0 0 0 0 1.1763 0.8836 6.8948 N 0 0 0 0 0 0 -0.0803 1.3425 6.8748 C 0 0 0 0 0 0 -0.7628 0.8484 5.8304 N 0 0 0 0 0 0 -2.1021 1.1166 5.4698 C 0 0 0 0 0 0 -2.3902 1.7599 4.2466 C 0 0 0 0 0 0 -3.7260 2.0147 3.8807 C 0 0 0 0 0 0 -4.7770 1.6297 4.7357 C 0 0 0 0 0 0 -4.4927 0.9870 5.9564 C 0 0 0 0 0 0 -3.1577 0.7280 6.3230 C 0 0 0 0 0 0 -0.7602 2.4775 8.0411 S 0 0 0 0 0 0 0.0277 1.8502 9.5710 C 0 0 2 0 0 0 1.0884 1.6994 9.3692 H 0 0 0 0 0 0 -0.5868 0.4985 9.9835 C 0 0 0 0 0 0 -0.0084 2.8591 10.7317 C 0 0 0 0 0 0 0.2381 2.4880 11.8791 O 0 0 0 0 0 0 -0.3086 4.1304 10.4246 N 0 0 0 0 0 0 -0.3762 5.1444 11.3203 N 0 0 0 0 0 0 -0.6962 6.3047 10.8699 C 0 0 0 0 0 0 -0.8018 7.4827 11.7446 C 0 0 0 0 0 0 -0.5532 7.4012 13.1332 C 0 0 0 0 0 0 -0.6631 8.5483 13.9412 C 0 0 0 0 0 0 -1.0215 9.7848 13.3714 C 0 0 0 0 0 0 -1.2742 9.8838 11.9809 C 0 0 0 0 0 0 -1.1605 8.7273 11.1836 C 0 0 0 0 0 0 -1.6298 11.0493 11.3378 O 0 0 0 0 0 0 -1.7492 12.2329 12.1137 C 0 0 0 0 0 0 2.6208 1.0707 1.4221 H 0 0 0 0 0 0 2.2447 2.0088 -0.0225 H 0 0 0 0 0 0 1.3598 2.3143 1.4713 H 0 0 0 0 0 0 1.0517 0.7938 -1.6531 H 0 0 0 0 0 0 -0.6339 -0.8924 -2.3229 H 0 0 0 0 0 0 -1.8825 -2.1631 -0.5853 H 0 0 0 0 0 0 -1.4531 -1.7553 1.8015 H 0 0 0 0 0 0 1.1030 0.6119 2.9708 H 0 0 0 0 0 0 -1.2762 -0.8388 3.8470 H 0 0 0 0 0 0 0.2593 -1.6747 3.9835 H 0 0 0 0 0 0 -1.5893 2.0530 3.5819 H 0 0 0 0 0 0 -3.9432 2.5046 2.9423 H 0 0 0 0 0 0 -5.8019 1.8270 4.4545 H 0 0 0 0 0 0 -5.2992 0.6922 6.6124 H 0 0 0 0 0 0 -2.9477 0.2342 7.2612 H 0 0 0 0 0 0 -0.4628 -0.2513 9.2027 H 0 0 0 0 0 0 -0.1098 0.1032 10.8816 H 0 0 0 0 0 0 -1.6523 0.5968 10.1925 H 0 0 0 0 0 0 -0.5185 4.3519 9.4617 H 0 0 0 0 0 0 -0.9009 6.4428 9.8068 H 0 0 0 0 0 0 -0.2767 6.4586 13.5860 H 0 0 0 0 0 0 -0.4711 8.4775 15.0020 H 0 0 0 0 0 0 -1.0955 10.6416 14.0234 H 0 0 0 0 0 0 -1.3542 8.8085 10.1240 H 0 0 0 0 0 0 -0.8029 12.4955 12.5885 H 0 0 0 0 0 0 -2.0328 13.0613 11.4647 H 0 0 0 0 0 0 -2.5222 12.1330 12.8769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 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 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 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC02744489 > 22_R_21_25_24_23 > 14.1435 > 0.000105969 > 1 > 22_R_21_25_24_23 $$$$ ZINC02744592 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -11.7874 -3.7395 1.7147 C 0 0 0 0 0 0 -11.8674 -4.7731 0.7447 O 0 0 0 0 0 0 -10.6978 -5.2505 0.1922 C 0 0 0 0 0 0 -9.4303 -4.6606 0.4043 C 0 0 0 0 0 0 -8.2730 -5.1948 -0.2041 C 0 0 0 0 0 0 -8.3735 -6.3448 -1.0285 C 0 0 0 0 0 0 -9.6376 -6.9447 -1.2359 C 0 0 0 0 0 0 -10.7936 -6.3858 -0.6401 C 0 0 0 0 0 0 -12.0282 -6.9444 -0.8508 O 0 0 0 0 0 0 -12.5817 -6.6350 -2.1193 C 0 0 0 0 0 0 -9.7446 -8.0451 -2.0507 O 0 0 0 0 0 0 -9.9955 -9.2555 -1.3515 C 0 0 0 0 0 0 -7.1857 -6.9017 -1.6971 N 0 3 0 0 0 0 -6.8368 -8.0385 -1.3962 O 0 0 0 0 0 0 -6.6326 -6.1987 -2.5381 O 0 5 0 0 0 0 -6.9413 -4.5716 0.0826 C 0 0 0 0 0 0 -5.9988 -5.2561 0.4722 O 0 0 0 0 0 0 -6.8805 -3.2477 -0.1265 N 0 0 0 0 0 0 -5.7761 -2.4978 0.1008 N 0 0 0 0 0 0 -5.8302 -1.2513 -0.2073 C 0 0 0 0 0 0 -4.6894 -0.3449 0.0002 C 0 0 0 0 0 0 -4.8079 1.0116 -0.3725 C 0 0 0 0 0 0 -3.7323 1.9014 -0.1827 C 0 0 0 0 0 0 -2.5259 1.4486 0.3965 C 0 0 0 0 0 0 -2.3987 0.0916 0.7536 C 0 0 0 0 0 0 -3.4733 -0.7988 0.5619 C 0 0 0 0 0 0 -1.4534 2.2889 0.5688 O 0 0 0 0 0 0 -1.5250 3.3412 1.4257 C 0 0 0 0 0 0 -2.5200 3.5975 2.1072 O 0 0 0 0 0 0 -0.2530 4.1350 1.4468 C 0 0 0 0 0 0 0.9600 3.4265 1.2535 C 0 0 0 0 0 0 2.2025 4.0812 1.2840 C 0 0 0 0 0 0 2.2565 5.4643 1.5088 C 0 0 0 0 0 0 1.0692 6.1972 1.6958 C 0 0 0 0 0 0 -0.1987 5.5483 1.6643 C 0 0 0 0 0 0 -1.3557 6.3553 1.8338 C 0 0 0 0 0 0 -1.2546 7.7434 2.0452 C 0 0 0 0 0 0 0.0055 8.3619 2.0865 C 0 0 0 0 0 0 1.1648 7.5883 1.9093 C 0 0 0 0 0 0 -11.1575 -4.0289 2.5571 H 0 0 0 0 0 0 -11.4097 -2.8134 1.2799 H 0 0 0 0 0 0 -12.7847 -3.5362 2.1048 H 0 0 0 0 0 0 -9.3221 -3.8023 1.0501 H 0 0 0 0 0 0 -13.5888 -7.0463 -2.1863 H 0 0 0 0 0 0 -12.6507 -5.5561 -2.2655 H 0 0 0 0 0 0 -11.9934 -7.0607 -2.9327 H 0 0 0 0 0 0 -9.2694 -9.4099 -0.5517 H 0 0 0 0 0 0 -10.9969 -9.2768 -0.9214 H 0 0 0 0 0 0 -9.9133 -10.0956 -2.0409 H 0 0 0 0 0 0 -7.6834 -2.7641 -0.4962 H 0 0 0 0 0 0 -6.7399 -0.8307 -0.6391 H 0 0 0 0 0 0 -5.7245 1.3819 -0.8084 H 0 0 0 0 0 0 -3.8365 2.9364 -0.4748 H 0 0 0 0 0 0 -1.4746 -0.2703 1.1803 H 0 0 0 0 0 0 -3.3552 -1.8347 0.8490 H 0 0 0 0 0 0 0.9544 2.3575 1.0942 H 0 0 0 0 0 0 3.1151 3.5207 1.1404 H 0 0 0 0 0 0 3.2155 5.9612 1.5335 H 0 0 0 0 0 0 -2.3510 5.9427 1.8031 H 0 0 0 0 0 0 -2.1499 8.3340 2.1754 H 0 0 0 0 0 0 0.0830 9.4271 2.2494 H 0 0 0 0 0 0 2.1310 8.0708 1.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 16 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 19 20 2 0 0 0 20 21 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 27 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02744592 > 54.1827 > 0.000124855 > 1 $$$$ ZINC02758479 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.1411 8.7901 1.6720 C 0 0 0 0 0 0 7.3148 8.6281 0.5296 O 0 0 0 0 0 0 6.1590 7.8845 0.6523 C 0 0 0 0 0 0 5.7429 7.2771 1.8633 C 0 0 0 0 0 0 4.5517 6.5314 1.9189 C 0 0 0 0 0 0 3.7581 6.3823 0.7663 C 0 0 0 0 0 0 4.1658 6.9820 -0.4421 C 0 0 0 0 0 0 5.3652 7.7352 -0.5088 C 0 0 0 0 0 0 5.8192 8.3463 -1.6597 O 0 0 0 0 0 0 5.0606 8.2013 -2.8502 C 0 0 0 0 0 0 2.4757 5.5749 0.8228 C 0 0 0 0 0 0 2.7090 4.1006 0.4630 C 0 0 0 0 0 0 1.4634 3.3441 0.5223 N 0 0 0 0 0 0 1.3803 2.0315 0.2451 C 0 0 0 0 0 0 2.3816 1.3955 -0.0814 O 0 0 0 0 0 0 0.0366 1.4585 0.3621 C 0 0 0 0 0 0 -0.1530 0.1373 0.1342 C 0 0 0 0 0 0 -1.3780 -0.6263 0.2018 C 0 0 0 0 0 0 -2.6037 -0.2700 0.7025 C 0 0 0 0 0 0 -3.4666 -1.3360 0.5509 N 0 0 0 0 0 0 -2.8310 -2.3726 -0.0339 N 0 0 0 0 0 0 -1.5941 -1.9614 -0.2677 C 0 0 0 0 0 0 -0.6629 -2.8777 -0.9379 C 0 0 0 0 0 0 0.2129 -2.4124 -1.9439 C 0 0 0 0 0 0 1.1112 -3.2950 -2.5756 C 0 0 0 0 0 0 1.1381 -4.6541 -2.2093 C 0 0 0 0 0 0 0.2637 -5.1297 -1.2138 C 0 0 0 0 0 0 -0.6328 -4.2447 -0.5829 C 0 0 0 0 0 0 -4.8328 -1.4353 0.9299 C 0 0 0 0 0 0 -5.5821 -0.2744 1.2342 C 0 0 0 0 0 0 -6.9353 -0.3764 1.6134 C 0 0 0 0 0 0 -7.5540 -1.6382 1.6913 C 0 0 0 0 0 0 -6.8189 -2.7992 1.3870 C 0 0 0 0 0 0 -5.4662 -2.6981 1.0074 C 0 0 0 0 0 0 -1.0274 2.3422 0.7106 C 0 0 0 0 0 0 -1.8628 3.0886 1.0064 N 0 0 0 0 0 0 9.0075 9.3949 1.4046 H 0 0 0 0 0 0 7.6142 9.3069 2.4751 H 0 0 0 0 0 0 8.5095 7.8305 2.0370 H 0 0 0 0 0 0 6.3230 7.3683 2.7680 H 0 0 0 0 0 0 4.2537 6.0745 2.8517 H 0 0 0 0 0 0 3.5425 6.8509 -1.3127 H 0 0 0 0 0 0 5.5600 8.7330 -3.6600 H 0 0 0 0 0 0 4.9779 7.1545 -3.1455 H 0 0 0 0 0 0 4.0631 8.6289 -2.7418 H 0 0 0 0 0 0 1.7485 6.0205 0.1422 H 0 0 0 0 0 0 2.0501 5.6572 1.8240 H 0 0 0 0 0 0 3.4351 3.6577 1.1477 H 0 0 0 0 0 0 3.1337 4.0218 -0.5399 H 0 0 0 0 0 0 0.6319 3.8521 0.7887 H 0 0 0 0 0 0 0.7324 -0.4307 -0.1188 H 0 0 0 0 0 0 -2.9373 0.6412 1.1726 H 0 0 0 0 0 0 0.1924 -1.3747 -2.2423 H 0 0 0 0 0 0 1.7775 -2.9294 -3.3435 H 0 0 0 0 0 0 1.8257 -5.3320 -2.6942 H 0 0 0 0 0 0 0.2781 -6.1730 -0.9337 H 0 0 0 0 0 0 -1.3046 -4.6132 0.1793 H 0 0 0 0 0 0 -5.1378 0.7070 1.1719 H 0 0 0 0 0 0 -7.5005 0.5157 1.8416 H 0 0 0 0 0 0 -8.5923 -1.7160 1.9810 H 0 0 0 0 0 0 -7.2908 -3.7694 1.4427 H 0 0 0 0 0 0 -4.9145 -3.5982 0.7767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 3 0 0 0 M END > ZINC02758479 > 36.5699 > 5.9441e-05 > 1 $$$$ ZINC02767055 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.7079 -4.6791 -2.0820 C 0 0 0 0 0 0 2.8067 -4.4935 -3.1643 O 0 0 0 0 0 0 1.9777 -3.3914 -3.1288 C 0 0 0 0 0 0 1.7734 -2.5964 -1.9745 C 0 0 0 0 0 0 0.9166 -1.4756 -2.0055 C 0 0 0 0 0 0 0.2571 -1.1495 -3.2110 C 0 0 0 0 0 0 0.4395 -1.9432 -4.3574 C 0 0 0 0 0 0 1.2861 -3.0714 -4.3165 C 0 0 0 0 0 0 1.4955 -3.8593 -5.4246 O 0 0 0 0 0 0 0.3313 -4.4010 -6.0553 C 0 0 0 0 0 0 -0.0936 -5.7177 -5.3902 C 0 0 0 0 0 0 -1.1399 -6.2557 -5.7476 O 0 0 0 0 0 0 0.7399 -6.2094 -4.4569 N 0 0 0 0 0 0 0.6453 -7.3909 -3.6741 C 0 0 0 0 0 0 1.8180 -7.8235 -3.0188 C 0 0 0 0 0 0 1.8037 -8.9756 -2.2091 C 0 0 0 0 0 0 0.6112 -9.7041 -2.0421 C 0 0 0 0 0 0 -0.5660 -9.2763 -2.6841 C 0 0 0 0 0 0 -0.5528 -8.1242 -3.4944 C 0 0 0 0 0 0 0.7328 -0.6330 -0.7426 C 0 0 1 0 0 0 0.9580 -1.2555 0.1249 H 0 0 0 0 0 0 1.6617 0.5806 -0.6956 C 0 0 0 0 0 0 1.1528 1.8313 -0.8408 C 0 0 0 0 0 0 -0.2286 1.9735 -1.0324 N 0 0 0 0 0 0 -1.1466 1.0066 -0.8810 C 0 0 0 0 0 0 -2.3443 1.2275 -0.9644 O 0 0 0 0 0 0 -0.6631 -0.2071 -0.5831 N 0 0 0 0 0 0 1.9394 3.0774 -0.9077 C 0 0 0 0 0 0 1.6119 4.1498 -0.0511 C 0 0 0 0 0 0 2.3550 5.3452 -0.1025 C 0 0 0 0 0 0 3.4207 5.4742 -1.0142 C 0 0 0 0 0 0 3.7422 4.4093 -1.8782 C 0 0 0 0 0 0 3.0011 3.2128 -1.8288 C 0 0 0 0 0 0 3.0898 0.3198 -0.3579 C 0 0 0 0 0 0 3.7903 -0.3968 -1.0737 O 0 0 0 0 0 0 3.6546 0.9521 0.8745 C 0 0 0 0 0 0 2.8283 1.4298 1.9219 C 0 0 0 0 0 0 3.3951 2.0320 3.0622 C 0 0 0 0 0 0 4.7920 2.1610 3.1715 C 0 0 0 0 0 0 5.6230 1.6848 2.1408 C 0 0 0 0 0 0 5.0571 1.0828 1.0001 C 0 0 0 0 0 0 4.3913 -5.4947 -2.3176 H 0 0 0 0 0 0 4.3105 -3.7871 -1.9025 H 0 0 0 0 0 0 3.1778 -4.9482 -1.1676 H 0 0 0 0 0 0 2.2809 -2.8261 -1.0506 H 0 0 0 0 0 0 -0.3906 -0.2876 -3.2737 H 0 0 0 0 0 0 -0.0630 -1.6675 -5.2725 H 0 0 0 0 0 0 -0.5138 -3.7132 -6.0715 H 0 0 0 0 0 0 0.5769 -4.6124 -7.0960 H 0 0 0 0 0 0 1.5631 -5.6353 -4.3092 H 0 0 0 0 0 0 2.7416 -7.2770 -3.1399 H 0 0 0 0 0 0 2.7086 -9.3012 -1.7174 H 0 0 0 0 0 0 0.5982 -10.5890 -1.4221 H 0 0 0 0 0 0 -1.4844 -9.8303 -2.5559 H 0 0 0 0 0 0 -1.4768 -7.8191 -3.9619 H 0 0 0 0 0 0 -0.5763 2.8962 -1.2472 H 0 0 0 0 0 0 -1.3573 -0.9248 -0.4393 H 0 0 0 0 0 0 0.8001 4.0554 0.6558 H 0 0 0 0 0 0 2.1094 6.1632 0.5595 H 0 0 0 0 0 0 3.9913 6.3912 -1.0521 H 0 0 0 0 0 0 4.5576 4.5106 -2.5801 H 0 0 0 0 0 0 3.2517 2.4039 -2.5009 H 0 0 0 0 0 0 1.7530 1.3400 1.8702 H 0 0 0 0 0 0 2.7576 2.3958 3.8554 H 0 0 0 0 0 0 5.2265 2.6239 4.0459 H 0 0 0 0 0 0 6.6961 1.7823 2.2231 H 0 0 0 0 0 0 5.7083 0.7250 0.2142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 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 50 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 55 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 34 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC02767055 > 20_S_27_22_5_21 > 29.1581 > 0.000116985 > 1 > 20_S_27_22_5_21 $$$$ ZINC02777221 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.0471 -2.3233 -0.0616 C 0 0 0 0 0 0 3.0920 -0.7924 0.0543 C 0 0 0 0 0 0 4.1624 -0.2052 -0.8795 C 0 0 0 0 0 0 1.7094 -0.1742 -0.2126 C 0 0 0 0 0 0 1.7638 1.2159 0.0755 O 0 0 0 0 0 0 0.6306 1.9722 -0.1310 C 0 0 0 0 0 0 -0.6101 1.4479 -0.5678 C 0 0 0 0 0 0 -1.7132 2.3016 -0.7499 C 0 0 0 0 0 0 -1.5894 3.6802 -0.4957 C 0 0 0 0 0 0 -0.3635 4.2291 -0.0577 C 0 0 0 0 0 0 0.7337 3.3552 0.1173 C 0 0 0 0 0 0 -0.2359 5.6746 0.2204 C 0 0 0 0 0 0 -1.2867 6.4233 0.7721 C 0 0 0 0 0 0 -1.1099 7.8033 1.0178 C 0 0 0 0 0 0 0.1410 8.3938 0.6856 C 0 0 0 0 0 0 0.4219 9.7735 0.8697 C 0 0 0 0 0 0 1.6753 10.3059 0.5169 C 0 0 0 0 0 0 2.6641 9.4702 -0.0262 C 0 0 0 0 0 0 2.3891 8.1045 -0.2145 C 0 0 0 0 0 0 1.1413 7.5510 0.1309 C 0 0 0 0 0 0 0.9447 6.2381 -0.0883 N 0 0 0 0 0 0 -2.2479 8.5716 1.6261 C 0 0 0 0 0 0 -2.0579 9.3155 2.5870 O 0 0 0 0 0 0 -3.4114 8.3228 0.9913 N 0 0 0 0 0 0 -4.6849 8.7603 1.1944 C 0 0 0 0 0 0 -5.2142 9.8772 2.3292 S 0 0 0 0 0 0 -5.4586 8.1359 0.2624 N 0 0 0 0 0 0 -6.8676 8.0888 0.0695 C 0 0 0 0 0 0 -7.8254 8.1012 1.1116 C 0 0 0 0 0 0 -9.1959 7.9672 0.8135 C 0 0 0 0 0 0 -9.6154 7.7873 -0.5195 C 0 0 0 0 0 0 -8.6675 7.7381 -1.5634 C 0 0 0 0 0 0 -7.3010 7.8964 -1.2571 C 0 0 0 0 0 0 -9.0959 7.5012 -2.9844 C 0 0 0 0 0 0 -8.2101 7.4213 -3.8658 O 0 0 0 0 0 0 2.7675 -2.6374 -1.0678 H 0 0 0 0 0 0 4.0176 -2.7642 0.1675 H 0 0 0 0 0 0 2.3224 -2.7493 0.6331 H 0 0 0 0 0 0 3.3707 -0.5471 1.0803 H 0 0 0 0 0 0 5.1468 -0.6215 -0.6649 H 0 0 0 0 0 0 3.9329 -0.4088 -1.9258 H 0 0 0 0 0 0 4.2337 0.8770 -0.7629 H 0 0 0 0 0 0 0.9640 -0.6497 0.4271 H 0 0 0 0 0 0 1.4201 -0.3402 -1.2518 H 0 0 0 0 0 0 -0.7421 0.3966 -0.7721 H 0 0 0 0 0 0 -2.6568 1.8991 -1.0895 H 0 0 0 0 0 0 -2.4440 4.3211 -0.6540 H 0 0 0 0 0 0 1.6790 3.7582 0.4506 H 0 0 0 0 0 0 -2.2027 5.9213 1.0516 H 0 0 0 0 0 0 -0.3085 10.4524 1.2855 H 0 0 0 0 0 0 1.8759 11.3587 0.6656 H 0 0 0 0 0 0 3.6285 9.8741 -0.2994 H 0 0 0 0 0 0 3.1407 7.4553 -0.6356 H 0 0 0 0 0 0 -3.2762 7.6719 0.2389 H 0 0 0 0 0 0 -4.9769 7.6745 -0.4907 H 0 0 0 0 0 0 -7.5308 8.1987 2.1446 H 0 0 0 0 0 0 -9.9274 7.9873 1.6068 H 0 0 0 0 0 0 -10.6636 7.6700 -0.7574 H 0 0 0 0 0 0 -6.5921 7.8546 -2.0717 H 0 0 0 0 0 0 -10.3151 7.3760 -3.2331 O 0 5 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 48 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 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 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC02777221 > -31.8921 > 5.20123e-05 > 1 $$$$ ZINC02777334 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.9851 -2.3585 0.0143 C 0 0 0 0 0 0 3.0565 -0.8253 0.0731 C 0 0 0 0 0 0 4.0878 -0.2876 -0.9318 C 0 0 0 0 0 0 1.6710 -0.1957 -0.1480 C 0 0 0 0 0 0 1.7584 1.2026 0.0872 O 0 0 0 0 0 0 0.6236 1.9669 -0.0764 C 0 0 0 0 0 0 -0.6419 1.4482 -0.4422 C 0 0 0 0 0 0 -1.7442 2.3104 -0.5843 C 0 0 0 0 0 0 -1.5945 3.6919 -0.3612 C 0 0 0 0 0 0 -0.3433 4.2365 0.0064 C 0 0 0 0 0 0 0.7522 3.3528 0.1420 C 0 0 0 0 0 0 -0.1869 5.6859 0.2552 C 0 0 0 0 0 0 -1.2207 6.4685 0.7927 C 0 0 0 0 0 0 -1.0117 7.8470 1.0179 C 0 0 0 0 0 0 0.2528 8.4037 0.6810 C 0 0 0 0 0 0 0.5658 9.7782 0.8508 C 0 0 0 0 0 0 1.8313 10.2767 0.4918 C 0 0 0 0 0 0 2.7995 9.4120 -0.0431 C 0 0 0 0 0 0 2.4923 8.0512 -0.2166 C 0 0 0 0 0 0 1.2326 7.5308 0.1369 C 0 0 0 0 0 0 1.0038 6.2206 -0.0673 N 0 0 0 0 0 0 -2.1359 8.6513 1.6032 C 0 0 0 0 0 0 -1.9424 9.3925 2.5647 O 0 0 0 0 0 0 -3.2877 8.4493 0.9320 N 0 0 0 0 0 0 -4.5586 8.8947 1.1312 C 0 0 0 0 0 0 -5.1271 9.8645 2.3747 S 0 0 0 0 0 0 -5.3091 8.4165 0.1002 N 0 0 0 0 0 0 -6.7200 8.3825 -0.0689 C 0 0 0 0 0 0 -7.6030 7.9618 0.9523 C 0 0 0 0 0 0 -8.9800 7.8242 0.6833 C 0 0 0 0 0 0 -9.4920 8.0880 -0.6059 C 0 0 0 0 0 0 -8.6058 8.5105 -1.6194 C 0 0 0 0 0 0 -7.2294 8.6496 -1.3566 C 0 0 0 0 0 0 -10.9564 7.9053 -0.9028 C 0 0 0 0 0 0 -11.3648 8.1421 -2.0620 O 0 0 0 0 0 0 2.6523 -2.7035 -0.9652 H 0 0 0 0 0 0 3.9596 -2.8060 0.2118 H 0 0 0 0 0 0 2.2897 -2.7488 0.7583 H 0 0 0 0 0 0 3.3886 -0.5487 1.0750 H 0 0 0 0 0 0 4.1796 0.7967 -0.8573 H 0 0 0 0 0 0 5.0756 -0.7114 -0.7503 H 0 0 0 0 0 0 3.8046 -0.5243 -1.9578 H 0 0 0 0 0 0 0.9516 -0.6372 0.5438 H 0 0 0 0 0 0 1.3287 -0.3935 -1.1653 H 0 0 0 0 0 0 -0.7941 0.3948 -0.6200 H 0 0 0 0 0 0 -2.7076 1.9110 -0.8668 H 0 0 0 0 0 0 -2.4514 4.3366 -0.4859 H 0 0 0 0 0 0 1.7172 3.7488 0.4232 H 0 0 0 0 0 0 -2.1492 5.9967 1.0842 H 0 0 0 0 0 0 -0.1470 10.4775 1.2634 H 0 0 0 0 0 0 2.0582 11.3255 0.6317 H 0 0 0 0 0 0 3.7736 9.7897 -0.3193 H 0 0 0 0 0 0 3.2291 7.3797 -0.6289 H 0 0 0 0 0 0 -3.1490 7.8220 0.1609 H 0 0 0 0 0 0 -4.8175 8.0781 -0.7086 H 0 0 0 0 0 0 -7.2398 7.7246 1.9408 H 0 0 0 0 0 0 -9.6594 7.4995 1.4587 H 0 0 0 0 0 0 -8.9997 8.7123 -2.6056 H 0 0 0 0 0 0 -6.5768 8.9573 -2.1590 H 0 0 0 0 0 0 -11.7101 7.5080 0.0133 O 0 5 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 48 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 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 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC02777334 > -22.2663 > 8.61789e-05 > 1 $$$$ ZINC02785342 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.8088 -0.0932 0.5442 C 0 0 0 0 0 0 -1.3712 0.7116 1.7168 C 0 0 0 0 0 0 -0.4754 0.5824 2.8085 O 0 0 0 0 0 0 -0.7672 1.2208 3.9964 C 0 0 0 0 0 0 -1.9219 2.0173 4.1978 C 0 0 0 0 0 0 -2.1629 2.6446 5.4379 C 0 0 0 0 0 0 -1.2357 2.4705 6.4876 C 0 0 0 0 0 0 -0.0863 1.6817 6.2977 C 0 0 0 0 0 0 0.1565 1.0521 5.0525 C 0 0 0 0 0 0 1.2587 0.2663 4.7926 O 0 0 0 0 0 0 2.2222 0.0690 5.8202 C 0 0 0 0 0 0 3.3800 -0.8127 5.3859 C 0 0 0 0 0 0 3.4556 -1.3316 4.0746 C 0 0 0 0 0 0 4.5426 -2.1464 3.6966 C 0 0 0 0 0 0 5.5670 -2.4539 4.6188 C 0 0 0 0 0 0 5.4860 -1.9320 5.9281 C 0 0 0 0 0 0 4.4013 -1.1172 6.3100 C 0 0 0 0 0 0 6.7274 -3.3238 4.2136 C 0 0 0 0 0 0 7.6148 -3.5726 5.0608 O 0 0 0 0 0 0 -3.3740 3.4638 5.6032 C 0 0 0 0 0 0 -3.6550 4.0625 6.7054 N 0 0 0 0 0 0 -4.7965 4.7915 6.7418 N 0 0 0 0 0 0 -5.2366 5.4543 7.8221 C 0 0 0 0 0 0 -4.6882 5.4214 8.9228 O 0 0 0 0 0 0 -6.5289 6.1957 7.6321 C 0 0 0 0 0 0 -6.8267 6.8469 6.4132 C 0 0 0 0 0 0 -8.0387 7.5468 6.2660 C 0 0 0 0 0 0 -8.9545 7.6114 7.3327 C 0 0 0 0 0 0 -8.6680 6.9846 8.5645 C 0 0 0 0 0 0 -7.4452 6.2812 8.7033 C 0 0 0 0 0 0 -9.6074 7.0975 9.5675 O 0 0 0 0 0 0 -9.3155 6.5189 10.8310 C 0 0 0 0 0 0 -10.7877 8.6862 7.0645 I 0 0 0 0 0 0 -0.7032 -1.1453 0.8105 H 0 0 0 0 0 0 0.1763 0.2755 0.2569 H 0 0 0 0 0 0 -1.4604 -0.0293 -0.3269 H 0 0 0 0 0 0 -1.4722 1.7589 1.4284 H 0 0 0 0 0 0 -2.3572 0.3295 1.9852 H 0 0 0 0 0 0 -2.6367 2.1567 3.4026 H 0 0 0 0 0 0 -1.3981 2.9405 7.4477 H 0 0 0 0 0 0 0.5965 1.5748 7.1261 H 0 0 0 0 0 0 2.6327 1.0300 6.1338 H 0 0 0 0 0 0 1.7505 -0.3987 6.6857 H 0 0 0 0 0 0 2.6854 -1.1111 3.3505 H 0 0 0 0 0 0 4.6050 -2.5460 2.6944 H 0 0 0 0 0 0 6.2708 -2.1680 6.6329 H 0 0 0 0 0 0 4.3605 -0.7291 7.3161 H 0 0 0 0 0 0 -4.0438 3.5522 4.7461 H 0 0 0 0 0 0 -5.3408 4.8172 5.8953 H 0 0 0 0 0 0 -6.1269 6.8302 5.5901 H 0 0 0 0 0 0 -8.2688 8.0450 5.3357 H 0 0 0 0 0 0 -7.1827 5.7915 9.6296 H 0 0 0 0 0 0 -10.1410 6.7150 11.5151 H 0 0 0 0 0 0 -9.1995 5.4368 10.7569 H 0 0 0 0 0 0 -8.4148 6.9507 11.2697 H 0 0 0 0 0 0 6.7664 -3.7687 3.0443 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 56 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC02785342 > 31.3345 > 0.000115885 > 1 $$$$ ZINC02789051 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.3126 -2.3222 -0.2094 C 0 0 0 0 0 0 2.4725 -0.8034 -0.0446 C 0 0 0 0 0 0 3.6783 -0.2902 -0.8478 C 0 0 0 0 0 0 1.1808 -0.0635 -0.4309 C 0 0 0 0 0 0 1.3202 1.3099 -0.0972 O 0 0 0 0 0 0 0.2719 2.1595 -0.3805 C 0 0 0 0 0 0 -0.9513 1.7486 -0.9652 C 0 0 0 0 0 0 -1.9639 2.6918 -1.2168 C 0 0 0 0 0 0 -1.7660 4.0437 -0.8881 C 0 0 0 0 0 0 -0.5616 4.4818 -0.2977 C 0 0 0 0 0 0 0.4468 3.5201 -0.0554 C 0 0 0 0 0 0 -0.3734 5.9016 0.0684 C 0 0 0 0 0 0 -1.4312 6.7080 0.5127 C 0 0 0 0 0 0 -1.2057 8.0622 0.8362 C 0 0 0 0 0 0 0.1179 8.5708 0.6945 C 0 0 0 0 0 0 0.4683 9.9226 0.9563 C 0 0 0 0 0 0 1.7929 10.3700 0.7996 C 0 0 0 0 0 0 2.7878 9.4756 0.3750 C 0 0 0 0 0 0 2.4459 8.1393 0.1056 C 0 0 0 0 0 0 1.1251 7.6707 0.2534 C 0 0 0 0 0 0 0.8807 6.3812 -0.0366 N 0 0 0 0 0 0 -2.3571 8.8874 1.3456 C 0 0 0 0 0 0 -2.1960 9.6315 2.3156 O 0 0 0 0 0 0 -3.4919 8.7335 0.6364 N 0 0 0 0 0 0 -4.7250 9.2987 0.7602 C 0 0 0 0 0 0 -5.2901 10.4181 1.8761 S 0 0 0 0 0 0 -5.4809 8.8117 -0.2516 N 0 0 0 0 0 0 -6.5798 7.9361 -0.0719 C 0 0 0 0 0 0 -7.8094 8.4214 0.4285 C 0 0 0 0 0 0 -8.9099 7.5572 0.5732 C 0 0 0 0 0 0 -8.7920 6.2051 0.2050 C 0 0 0 0 0 0 -7.5747 5.7211 -0.3125 C 0 0 0 0 0 0 -6.4541 6.5695 -0.4673 C 0 0 0 0 0 0 -5.1707 5.9862 -1.0305 C 0 0 0 0 0 0 -4.1674 6.7291 -1.1869 O 0 0 0 0 0 0 2.1123 -2.5893 -1.2476 H 0 0 0 0 0 0 3.2141 -2.8495 0.1034 H 0 0 0 0 0 0 1.4867 -2.6977 0.3957 H 0 0 0 0 0 0 2.6627 -0.6037 1.0111 H 0 0 0 0 0 0 3.5408 -0.4507 -1.9174 H 0 0 0 0 0 0 3.8251 0.7795 -0.6924 H 0 0 0 0 0 0 4.5977 -0.7928 -0.5475 H 0 0 0 0 0 0 0.3364 -0.4867 0.1157 H 0 0 0 0 0 0 0.9871 -0.1812 -1.4986 H 0 0 0 0 0 0 -1.1422 0.7210 -1.2302 H 0 0 0 0 0 0 -2.9043 2.3951 -1.6604 H 0 0 0 0 0 0 -2.5565 4.7495 -1.1023 H 0 0 0 0 0 0 1.3754 3.8373 0.3948 H 0 0 0 0 0 0 -2.4210 6.2739 0.5956 H 0 0 0 0 0 0 -0.2654 10.6446 1.2815 H 0 0 0 0 0 0 2.0413 11.4019 1.0071 H 0 0 0 0 0 0 3.8070 9.8116 0.2520 H 0 0 0 0 0 0 3.1986 7.4432 -0.2286 H 0 0 0 0 0 0 -3.4234 8.0106 -0.0853 H 0 0 0 0 0 0 -4.8927 8.3671 -0.9591 H 0 0 0 0 0 0 -7.9099 9.4608 0.7039 H 0 0 0 0 0 0 -9.8424 7.9343 0.9647 H 0 0 0 0 0 0 -9.6322 5.5357 0.3137 H 0 0 0 0 0 0 -7.4883 4.6824 -0.5992 H 0 0 0 0 0 0 -5.1242 4.7701 -1.3103 O 0 5 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 48 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 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 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC02789051 > -33.6592 > 9.82557e-05 > 1 $$$$ ZINC02796387 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.0877 -0.8485 -0.5285 C 0 0 0 0 0 0 0.3036 0.6681 -0.6117 C 0 0 0 0 0 0 -0.2896 1.3583 0.5167 N 0 0 0 0 0 0 0.3479 2.0433 1.5319 C 0 0 0 0 0 0 -0.6436 2.5180 2.3439 C 0 0 0 0 0 0 -1.8686 2.0827 1.7539 C 0 0 0 0 0 0 -1.6390 1.3834 0.6457 N 0 0 0 0 0 0 -3.2223 2.3845 2.3399 C 0 0 0 0 0 0 -3.3547 3.0306 3.3811 O 0 0 0 0 0 0 -4.2248 1.8906 1.6044 N 0 0 0 0 0 0 -5.6594 1.8513 1.8817 C 0 0 0 0 0 0 -6.0511 1.7748 3.3270 C 0 0 0 0 0 0 -5.6585 0.9867 4.3747 C 0 0 0 0 0 0 -6.4157 1.4090 5.5025 C 0 0 0 0 0 0 -7.2171 2.4220 5.0587 C 0 0 0 0 0 0 -7.0097 2.6535 3.7338 O 0 0 0 0 0 0 -0.5123 3.2919 3.5285 N 0 0 0 0 0 0 0.6120 3.6270 4.1759 C 0 0 0 0 0 0 1.7437 3.3560 3.7766 O 0 0 0 0 0 0 0.4041 4.4426 5.4202 C 0 0 0 0 0 0 -0.7252 4.2444 6.2460 C 0 0 0 0 0 0 -0.8938 5.0056 7.4183 C 0 0 0 0 0 0 0.0661 5.9787 7.7935 C 0 0 0 0 0 0 1.1991 6.1743 6.9696 C 0 0 0 0 0 0 1.3667 5.4012 5.7992 C 0 0 0 0 0 0 2.2452 7.2066 7.3632 C 0 0 0 0 0 0 3.1918 7.4549 6.3308 O 0 0 0 0 0 0 4.1974 8.3689 6.5608 C 0 0 0 0 0 0 4.3618 9.0804 7.7767 C 0 0 0 0 0 0 5.4197 9.9983 7.9297 C 0 0 0 0 0 0 6.3243 10.2172 6.8741 C 0 0 0 0 0 0 6.1680 9.5156 5.6642 C 0 0 0 0 0 0 5.1115 8.5980 5.5093 C 0 0 0 0 0 0 4.9127 7.6078 3.7587 Br 0 0 0 0 0 0 -0.0365 6.7525 8.9317 O 0 0 0 0 0 0 -1.1762 6.5846 9.7622 C 0 0 0 0 0 0 0.5197 -1.2566 0.3855 H 0 0 0 0 0 0 -0.9745 -1.0952 -0.5347 H 0 0 0 0 0 0 0.5518 -1.3551 -1.3745 H 0 0 0 0 0 0 1.3697 0.8964 -0.6426 H 0 0 0 0 0 0 -0.1330 1.0656 -1.5288 H 0 0 0 0 0 0 1.4245 2.1293 1.5840 H 0 0 0 0 0 0 -3.8903 1.4104 0.7792 H 0 0 0 0 0 0 -6.1073 2.7385 1.4326 H 0 0 0 0 0 0 -6.0839 0.9978 1.3533 H 0 0 0 0 0 0 -4.9105 0.2087 4.3328 H 0 0 0 0 0 0 -6.3763 1.0240 6.5110 H 0 0 0 0 0 0 -7.9555 3.0565 5.5276 H 0 0 0 0 0 0 -1.3810 3.6022 3.9471 H 0 0 0 0 0 0 -1.4694 3.5012 5.9962 H 0 0 0 0 0 0 -1.7718 4.8170 8.0164 H 0 0 0 0 0 0 2.2405 5.5428 5.1773 H 0 0 0 0 0 0 1.7322 8.1360 7.6158 H 0 0 0 0 0 0 2.7523 6.8434 8.2583 H 0 0 0 0 0 0 3.6888 8.9396 8.6084 H 0 0 0 0 0 0 5.5364 10.5353 8.8604 H 0 0 0 0 0 0 7.1359 10.9209 6.9909 H 0 0 0 0 0 0 6.8568 9.6769 4.8484 H 0 0 0 0 0 0 -2.0984 6.8098 9.2247 H 0 0 0 0 0 0 -1.2295 5.5729 10.1665 H 0 0 0 0 0 0 -1.1109 7.2723 10.6052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 1 0 0 0 12 13 2 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 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 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 35 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02796387 > 14.6546 > 8.55624e-05 > 1 $$$$ ZINC02796587 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.8046 -4.4722 1.6000 C 0 0 0 0 0 0 7.4931 -3.9099 0.3497 C 0 0 0 0 0 0 7.2930 -2.4797 0.2227 N 0 0 0 0 0 0 8.2332 -1.4728 0.3116 C 0 0 0 0 0 0 7.5522 -0.3042 0.1142 C 0 0 0 0 0 0 6.1904 -0.6806 -0.0945 C 0 0 0 0 0 0 6.0496 -2.0021 -0.0288 N 0 0 0 0 0 0 5.0843 0.3101 -0.3472 C 0 0 0 0 0 0 5.2928 1.5265 -0.3604 O 0 0 0 0 0 0 3.9012 -0.2912 -0.5387 N 0 0 0 0 0 0 2.6138 0.2509 -0.7969 C 0 0 0 0 0 0 1.5268 -0.6499 -0.7967 C 0 0 0 0 0 0 0.2185 -0.1946 -1.0500 C 0 0 0 0 0 0 -0.0154 1.1683 -1.3099 C 0 0 0 0 0 0 1.0617 2.0740 -1.3177 C 0 0 0 0 0 0 2.3711 1.6208 -1.0644 C 0 0 0 0 0 0 8.0694 1.0199 0.1059 N 0 0 0 0 0 0 9.3198 1.4194 0.3769 C 0 0 0 0 0 0 10.2518 0.6530 0.6165 O 0 0 0 0 0 0 9.5394 2.9030 0.2955 C 0 0 0 0 0 0 8.5345 3.8146 0.6894 C 0 0 0 0 0 0 8.7656 5.2019 0.6251 C 0 0 0 0 0 0 10.0088 5.7081 0.1696 C 0 0 0 0 0 0 11.0164 4.7954 -0.2213 C 0 0 0 0 0 0 10.7814 3.4046 -0.1453 C 0 0 0 0 0 0 12.3612 5.3202 -0.7020 C 0 0 0 0 0 0 13.1699 4.3083 -1.2896 O 0 0 0 0 0 0 14.4181 4.6504 -1.7632 C 0 0 0 0 0 0 14.9634 5.9579 -1.6943 C 0 0 0 0 0 0 16.2506 6.2227 -2.2026 C 0 0 0 0 0 0 17.0076 5.1888 -2.7844 C 0 0 0 0 0 0 16.4737 3.8887 -2.8571 C 0 0 0 0 0 0 15.1877 3.6221 -2.3498 C 0 0 0 0 0 0 14.4479 1.7452 -2.4711 Br 0 0 0 0 0 0 10.3011 7.0545 0.0890 O 0 0 0 0 0 0 9.2993 7.9874 0.4668 C 0 0 0 0 0 0 6.9771 -5.5445 1.6908 H 0 0 0 0 0 0 7.1819 -3.9939 2.5042 H 0 0 0 0 0 0 5.7269 -4.3106 1.5619 H 0 0 0 0 0 0 7.1073 -4.3942 -0.5483 H 0 0 0 0 0 0 8.5641 -4.1133 0.3850 H 0 0 0 0 0 0 9.2781 -1.6745 0.5030 H 0 0 0 0 0 0 3.9797 -1.2966 -0.4562 H 0 0 0 0 0 0 1.6856 -1.7004 -0.5997 H 0 0 0 0 0 0 -0.6065 -0.8923 -1.0453 H 0 0 0 0 0 0 -1.0189 1.5188 -1.5049 H 0 0 0 0 0 0 0.8857 3.1205 -1.5204 H 0 0 0 0 0 0 3.1692 2.3467 -1.0869 H 0 0 0 0 0 0 7.4032 1.7505 -0.1122 H 0 0 0 0 0 0 7.5809 3.4610 1.0555 H 0 0 0 0 0 0 7.9687 5.8582 0.9388 H 0 0 0 0 0 0 11.5582 2.7079 -0.4309 H 0 0 0 0 0 0 12.1807 6.1098 -1.4333 H 0 0 0 0 0 0 12.8733 5.7603 0.1549 H 0 0 0 0 0 0 14.4137 6.7763 -1.2556 H 0 0 0 0 0 0 16.6572 7.2224 -2.1450 H 0 0 0 0 0 0 17.9949 5.3911 -3.1742 H 0 0 0 0 0 0 17.0468 3.0889 -3.3019 H 0 0 0 0 0 0 9.6837 8.9991 0.3383 H 0 0 0 0 0 0 8.4094 7.8919 -0.1569 H 0 0 0 0 0 0 9.0218 7.8718 1.5154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 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 43 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 48 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 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 35 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 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC02796587 > 40.0913 > 0.000113575 > 1 $$$$ ZINC02806025 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 4.3550 -4.2116 -0.8960 C 0 0 0 0 0 0 3.3267 -3.0998 -0.8759 C 0 0 0 0 0 0 3.6146 -1.8810 -0.2305 C 0 0 0 0 0 0 2.6602 -0.8459 -0.2088 C 0 0 0 0 0 0 1.4047 -1.0167 -0.8404 C 0 0 0 0 0 0 1.1187 -2.2458 -1.4726 C 0 0 0 0 0 0 2.0738 -3.2804 -1.4941 C 0 0 0 0 0 0 0.3820 -0.0289 -0.8440 N 0 0 0 0 0 0 0.4757 1.2945 -0.6328 C 0 0 0 0 0 0 1.5273 1.8958 -0.4128 O 0 0 0 0 0 0 -0.8469 2.0650 -0.7016 C 0 0 0 0 0 0 -0.6275 3.5062 -0.5105 N 0 0 0 0 0 0 -0.4494 4.3563 -1.5413 C 0 0 0 0 0 0 -0.4324 3.9856 -2.7171 O 0 0 0 0 0 0 -0.3013 5.7475 -1.1018 C 0 0 0 0 0 0 -0.0721 6.7588 -1.9683 C 0 0 0 0 0 0 0.1073 8.1959 -1.6905 C 0 0 0 0 0 0 0.2824 8.8165 -0.4825 C 0 0 0 0 0 0 0.3612 10.1922 -0.6761 N 0 0 0 0 0 0 0.2578 10.4690 -2.0369 C 0 0 0 0 0 0 0.0864 9.2147 -2.6969 C 0 0 0 0 0 0 -0.0592 9.2294 -4.1047 C 0 0 0 0 0 0 -0.0274 10.4380 -4.8293 C 0 0 0 0 0 0 0.1509 11.6621 -4.1587 C 0 0 0 0 0 0 0.2943 11.6779 -2.7592 C 0 0 0 0 0 0 0.5377 11.1665 0.3906 C 0 0 0 0 0 0 -0.7547 11.9199 0.7059 C 0 0 0 0 0 0 -0.8836 13.2546 0.2594 C 0 0 0 0 0 0 -2.0540 13.9916 0.5197 C 0 0 0 0 0 0 -3.1103 13.4030 1.2369 C 0 0 0 0 0 0 -2.9912 12.0786 1.6973 C 0 0 0 0 0 0 -1.8210 11.3322 1.4411 C 0 0 0 0 0 0 -1.7487 9.9709 1.9556 C 0 0 0 0 0 0 -1.6875 8.8895 2.3636 N 0 0 0 0 0 0 -0.5144 5.8117 0.6486 S 0 0 0 0 0 0 -0.7420 4.0958 0.6786 C 0 0 0 0 0 0 -1.0034 3.5033 1.7255 O 0 0 0 0 0 0 4.2399 -4.8463 -0.0171 H 0 0 0 0 0 0 4.2426 -4.8316 -1.7858 H 0 0 0 0 0 0 5.3668 -3.8049 -0.8962 H 0 0 0 0 0 0 4.5681 -1.7317 0.2551 H 0 0 0 0 0 0 2.9120 0.0686 0.3069 H 0 0 0 0 0 0 0.1656 -2.4064 -1.9544 H 0 0 0 0 0 0 1.8394 -4.2126 -1.9872 H 0 0 0 0 0 0 -0.5376 -0.3605 -1.0829 H 0 0 0 0 0 0 -1.3245 1.8694 -1.6630 H 0 0 0 0 0 0 -1.5253 1.6698 0.0565 H 0 0 0 0 0 0 0.0189 6.4955 -3.0137 H 0 0 0 0 0 0 0.3551 8.4032 0.5128 H 0 0 0 0 0 0 -0.1943 8.2971 -4.6318 H 0 0 0 0 0 0 -0.1391 10.4249 -5.9050 H 0 0 0 0 0 0 0.1754 12.5870 -4.7185 H 0 0 0 0 0 0 0.4277 12.6152 -2.2451 H 0 0 0 0 0 0 0.9132 10.6659 1.2842 H 0 0 0 0 0 0 1.3193 11.8654 0.0892 H 0 0 0 0 0 0 -0.0813 13.7263 -0.2885 H 0 0 0 0 0 0 -2.1412 15.0100 0.1684 H 0 0 0 0 0 0 -4.0099 13.9675 1.4368 H 0 0 0 0 0 0 -3.8056 11.6348 2.2530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 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 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 49 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 3 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC02806025 > -9.88275 > 5.64482e-05 > 1 $$$$ ZINC02827986 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.5059 9.1431 7.8885 C 0 0 0 0 0 0 3.5476 8.1062 6.7860 C 0 0 0 0 0 0 4.6672 8.0207 5.9348 C 0 0 0 0 0 0 4.6999 7.0606 4.9050 C 0 0 0 0 0 0 3.6208 6.1734 4.7100 C 0 0 0 0 0 0 2.4988 6.2717 5.5624 C 0 0 0 0 0 0 2.4606 7.2307 6.5930 C 0 0 0 0 0 0 3.7297 5.1730 3.6316 C 0 0 0 0 0 0 3.3547 3.8666 3.6489 C 0 0 0 0 0 0 3.5413 2.9781 2.4992 C 0 0 0 0 0 0 3.5973 1.7519 2.6008 O 0 0 0 0 0 0 3.6731 3.6086 1.3331 N 0 0 0 0 0 0 4.1510 3.0896 0.0659 C 0 0 1 0 0 0 4.8016 2.2295 0.2311 H 0 0 0 0 0 0 2.9885 2.6960 -0.8678 C 0 0 0 0 0 0 2.2401 1.4395 -0.5317 C 0 0 0 0 0 0 2.5065 0.2149 -1.0401 C 0 0 0 0 0 0 1.6120 -0.7069 -0.5315 N 0 0 0 0 0 0 1.6590 -1.6871 -0.7572 H 0 0 0 0 0 0 0.7177 -0.1192 0.3389 C 0 0 0 0 0 0 1.0910 1.2594 0.3533 C 0 0 0 0 0 0 0.3300 2.1188 1.1794 C 0 0 0 0 0 0 -0.7437 1.6331 1.9528 C 0 0 0 0 0 0 -1.0867 0.2674 1.9164 C 0 0 0 0 0 0 -0.3524 -0.6167 1.1042 C 0 0 0 0 0 0 5.0220 4.2148 -0.5083 C 0 0 0 0 0 0 4.9075 5.3483 0.0251 O 0 0 0 0 0 0 2.8406 3.2412 4.7846 N 0 0 0 0 0 0 1.5420 2.9551 4.9518 C 0 0 0 0 0 0 0.6278 3.4646 4.3030 O 0 0 0 0 0 0 1.2537 1.9186 5.9982 C 0 0 0 0 0 0 1.9728 1.8919 7.2161 C 0 0 0 0 0 0 1.6793 0.9197 8.1931 C 0 0 0 0 0 0 0.6620 -0.0266 7.9631 C 0 0 0 0 0 0 -0.0665 0.0026 6.7584 C 0 0 0 0 0 0 0.2258 0.9756 5.7825 C 0 0 0 0 0 0 3.0772 10.0720 7.5119 H 0 0 0 0 0 0 2.8988 8.7969 8.7253 H 0 0 0 0 0 0 4.5083 9.3523 8.2625 H 0 0 0 0 0 0 5.5053 8.6901 6.0618 H 0 0 0 0 0 0 5.5637 7.0028 4.2573 H 0 0 0 0 0 0 1.6422 5.6345 5.4125 H 0 0 0 0 0 0 1.5869 7.2939 7.2249 H 0 0 0 0 0 0 4.1664 5.5801 2.7278 H 0 0 0 0 0 0 3.7889 4.6201 1.3025 H 0 0 0 0 0 0 3.3964 2.5658 -1.8713 H 0 0 0 0 0 0 2.2793 3.5195 -0.9486 H 0 0 0 0 0 0 3.3111 0.0173 -1.7343 H 0 0 0 0 0 0 0.5982 3.1640 1.2337 H 0 0 0 0 0 0 -1.2883 2.3170 2.5879 H 0 0 0 0 0 0 -1.9053 -0.0995 2.5165 H 0 0 0 0 0 0 -0.6049 -1.6651 1.0739 H 0 0 0 0 0 0 3.4750 2.6121 5.2462 H 0 0 0 0 0 0 2.7452 2.6223 7.4115 H 0 0 0 0 0 0 2.2333 0.9025 9.1203 H 0 0 0 0 0 0 0.4380 -0.7729 8.7112 H 0 0 0 0 0 0 -0.8488 -0.7202 6.5786 H 0 0 0 0 0 0 -0.3309 0.9975 4.8555 H 0 0 0 0 0 0 5.7762 3.9315 -1.4606 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 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 46 1 0 0 0 15 47 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 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 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 59 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02827986 > 13_S_12_26_15_14 > -37.0102 > 9.18115e-05 > 1 > 13_S_12_26_15_14 $$$$ ZINC02839903 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -5.9369 6.8513 4.4093 C 0 0 0 0 0 0 -6.6889 6.2227 3.3818 O 0 0 0 0 0 0 -6.0211 5.4945 2.4173 C 0 0 0 0 0 0 -4.6111 5.3666 2.3886 C 0 0 0 0 0 0 -3.9664 4.5855 1.4059 C 0 0 0 0 0 0 -4.7500 3.9182 0.4373 C 0 0 0 0 0 0 -6.1605 4.0334 0.4426 C 0 0 0 0 0 0 -6.7889 4.8321 1.4241 C 0 0 0 0 0 0 -8.1629 4.9044 1.3898 O 0 0 0 0 0 0 -8.7186 6.2112 1.3727 C 0 0 0 0 0 0 -6.9807 3.4116 -0.4772 O 0 0 0 0 0 0 -6.3925 2.5701 -1.4572 C 0 0 0 0 0 0 -2.4782 4.4832 1.4246 C 0 0 0 0 0 0 -1.7759 5.0491 2.2654 O 0 0 0 0 0 0 -1.9904 3.7068 0.4246 O 0 0 0 0 0 0 -0.6403 3.4887 0.2970 C 0 0 0 0 0 0 0.0933 2.7918 1.2832 C 0 0 0 0 0 0 1.4720 2.5578 1.1115 C 0 0 0 0 0 0 2.1345 3.0037 -0.0526 C 0 0 0 0 0 0 1.3933 3.6855 -1.0455 C 0 0 0 0 0 0 0.0153 3.9214 -0.8728 C 0 0 0 0 0 0 3.5753 2.7459 -0.2052 C 0 0 0 0 0 0 4.2263 3.1077 -1.2523 N 0 0 0 0 0 0 5.5501 2.8226 -1.2892 N 0 0 0 0 0 0 6.3686 3.1242 -2.3079 C 0 0 0 0 0 0 5.9993 3.6971 -3.3322 O 0 0 0 0 0 0 7.8350 2.7155 -2.1491 C 0 0 0 0 0 0 8.0238 2.0681 -0.8898 O 0 0 0 0 0 0 9.2889 1.6236 -0.5603 C 0 0 0 0 0 0 10.4134 1.7746 -1.4115 C 0 0 0 0 0 0 11.6795 1.3003 -1.0210 C 0 0 0 0 0 0 11.8452 0.6684 0.2236 C 0 0 0 0 0 0 10.7414 0.5088 1.0833 C 0 0 0 0 0 0 9.4626 0.9856 0.6935 C 0 0 0 0 0 0 8.3688 0.8147 1.5727 C 0 0 0 0 0 0 8.5434 0.1806 2.8183 C 0 0 0 0 0 0 9.8143 -0.2896 3.1977 C 0 0 0 0 0 0 10.9116 -0.1257 2.3315 C 0 0 0 0 0 0 -5.2541 7.5990 4.0039 H 0 0 0 0 0 0 -6.6178 7.3631 5.0893 H 0 0 0 0 0 0 -5.3737 6.1233 4.9949 H 0 0 0 0 0 0 -3.9971 5.8616 3.1258 H 0 0 0 0 0 0 -4.2600 3.3171 -0.3121 H 0 0 0 0 0 0 -9.6474 6.1977 0.8027 H 0 0 0 0 0 0 -8.9599 6.5460 2.3815 H 0 0 0 0 0 0 -8.0549 6.9412 0.9062 H 0 0 0 0 0 0 -5.8516 1.7411 -0.9990 H 0 0 0 0 0 0 -7.1780 2.1447 -2.0818 H 0 0 0 0 0 0 -5.7195 3.1278 -2.1096 H 0 0 0 0 0 0 -0.3997 2.4422 2.1789 H 0 0 0 0 0 0 2.0158 2.0316 1.8827 H 0 0 0 0 0 0 1.8779 4.0324 -1.9480 H 0 0 0 0 0 0 -0.5378 4.4406 -1.6419 H 0 0 0 0 0 0 4.0878 2.2292 0.6082 H 0 0 0 0 0 0 5.9488 2.3501 -0.4909 H 0 0 0 0 0 0 8.0967 2.0468 -2.9704 H 0 0 0 0 0 0 8.4520 3.6125 -2.2187 H 0 0 0 0 0 0 10.3361 2.2526 -2.3758 H 0 0 0 0 0 0 12.5273 1.4222 -1.6795 H 0 0 0 0 0 0 12.8214 0.3079 0.5141 H 0 0 0 0 0 0 7.3871 1.1689 1.2990 H 0 0 0 0 0 0 7.7014 0.0549 3.4834 H 0 0 0 0 0 0 9.9484 -0.7760 4.1531 H 0 0 0 0 0 0 11.8840 -0.4894 2.6305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 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 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC02839903 > 48.448 > 9.98829e-05 > 1 $$$$ ZINC02859646 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.9011 6.9280 2.9924 C 0 0 0 0 0 0 0.3169 6.0100 2.8755 C 0 0 0 0 0 0 -0.1427 4.6999 2.5891 O 0 0 0 0 0 0 0.7917 3.7195 2.3227 C 0 0 0 0 0 0 2.1823 3.8782 2.5501 C 0 0 0 0 0 0 3.0831 2.8376 2.2482 C 0 0 0 0 0 0 2.5964 1.6251 1.7263 C 0 0 0 0 0 0 1.2189 1.4554 1.5033 C 0 0 0 0 0 0 0.3086 2.5022 1.7914 C 0 0 0 0 0 0 -1.0496 2.4127 1.5755 O 0 0 0 0 0 0 -1.5187 1.4297 0.6575 C 0 0 0 0 0 0 -2.7161 2.0104 -0.0278 C 0 0 0 0 0 0 -3.9526 1.4953 0.0198 N 0 0 0 0 0 0 -4.7427 2.3155 -0.7771 N 0 0 0 0 0 0 -3.9287 3.2634 -1.2512 C 0 0 0 0 0 0 -2.6796 3.1265 -0.7792 N 0 0 0 0 0 0 -1.5707 3.9817 -1.0042 C 0 0 0 0 0 0 -1.6429 5.3326 -0.5977 C 0 0 0 0 0 0 -0.5471 6.1959 -0.7926 C 0 0 0 0 0 0 0.6334 5.7122 -1.3879 C 0 0 0 0 0 0 0.7145 4.3654 -1.7893 C 0 0 0 0 0 0 -0.3822 3.5036 -1.6014 C 0 0 0 0 0 0 -4.4093 4.5100 -2.4119 S 0 0 0 0 0 0 -5.6785 3.5815 -3.3540 C 0 0 0 0 0 0 -5.1856 2.3525 -4.1314 C 0 0 0 0 0 0 -6.0015 1.6730 -4.7519 O 0 0 0 0 0 0 -3.8635 2.1285 -4.1286 N 0 0 0 0 0 0 -3.1751 0.9332 -4.4374 C 0 0 0 0 0 0 -3.5290 0.0679 -5.4965 C 0 0 0 0 0 0 -2.7583 -1.0878 -5.7400 C 0 0 0 0 0 0 -1.6376 -1.3781 -4.9327 C 0 0 0 0 0 0 -1.2794 -0.5169 -3.8729 C 0 0 0 0 0 0 -2.0558 0.6341 -3.6410 C 0 0 0 0 0 0 -0.0946 -0.8100 -2.9945 C 0 0 0 0 0 0 0.1591 -0.0223 -2.0531 O 0 0 0 0 0 0 4.5680 3.0197 2.4840 C 0 0 0 0 0 0 -0.6006 7.9527 3.2090 H 0 0 0 0 0 0 -1.4740 6.9321 2.0654 H 0 0 0 0 0 0 -1.5631 6.5928 3.7909 H 0 0 0 0 0 0 0.8739 6.0213 3.8132 H 0 0 0 0 0 0 0.9728 6.3658 2.0791 H 0 0 0 0 0 0 2.5789 4.7950 2.9550 H 0 0 0 0 0 0 3.2711 0.8168 1.4825 H 0 0 0 0 0 0 0.8877 0.5111 1.0943 H 0 0 0 0 0 0 -1.7941 0.5172 1.1866 H 0 0 0 0 0 0 -0.7961 1.1686 -0.1095 H 0 0 0 0 0 0 -2.5386 5.7067 -0.1242 H 0 0 0 0 0 0 -0.6100 7.2256 -0.4748 H 0 0 0 0 0 0 1.4799 6.3677 -1.5299 H 0 0 0 0 0 0 1.6203 3.9783 -2.2338 H 0 0 0 0 0 0 -0.2773 2.4712 -1.9024 H 0 0 0 0 0 0 -6.4672 3.2631 -2.6718 H 0 0 0 0 0 0 -6.1425 4.2633 -4.0657 H 0 0 0 0 0 0 -3.3271 2.8058 -3.6104 H 0 0 0 0 0 0 -4.3818 0.2816 -6.1234 H 0 0 0 0 0 0 -3.0247 -1.7551 -6.5452 H 0 0 0 0 0 0 -1.0427 -2.2630 -5.1107 H 0 0 0 0 0 0 -1.7870 1.2758 -2.8202 H 0 0 0 0 0 0 5.1477 2.3999 1.7990 H 0 0 0 0 0 0 4.8621 4.0577 2.3278 H 0 0 0 0 0 0 4.8239 2.7360 3.5048 H 0 0 0 0 0 0 0.5994 -1.8223 -3.2311 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 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 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 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 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC02859646 > -2.38045 > 6.43329e-05 > 1 $$$$ ZINC02862083 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 5.0196 -1.5654 2.3047 C 0 0 0 0 0 0 3.9055 -0.5846 1.9372 C 0 0 0 0 0 0 4.3215 0.7201 2.3119 O 0 0 0 0 0 0 3.4079 1.7490 2.2424 C 0 0 0 0 0 0 2.1699 1.6463 1.5631 C 0 0 0 0 0 0 1.2748 2.7359 1.5206 C 0 0 0 0 0 0 1.6276 3.9502 2.1445 C 0 0 0 0 0 0 2.8624 4.0664 2.8079 C 0 0 0 0 0 0 3.7439 2.9709 2.8734 C 0 0 0 0 0 0 4.9338 3.1351 3.5375 O 0 0 0 0 0 0 5.1034 2.3252 4.7037 C 0 0 0 0 0 0 6.4476 1.5928 4.6454 C 0 0 0 0 0 0 6.9883 1.2368 5.6915 O 0 0 0 0 0 0 6.9370 1.3738 3.4159 N 0 0 0 0 0 0 8.1191 0.7208 2.9818 C 0 0 0 0 0 0 9.1532 0.2935 3.8486 C 0 0 0 0 0 0 10.2934 -0.3454 3.3282 C 0 0 0 0 0 0 10.4102 -0.5578 1.9432 C 0 0 0 0 0 0 9.3877 -0.1296 1.0758 C 0 0 0 0 0 0 8.2340 0.5149 1.5879 C 0 0 0 0 0 0 7.1910 0.9630 0.8011 O 0 0 0 0 0 0 7.2440 0.7144 -0.5949 C 0 0 0 0 0 0 -0.0684 2.5841 0.8168 C 0 0 1 0 0 0 0.0380 1.7536 0.1192 H 0 0 0 0 0 0 -1.2368 2.2217 1.7371 C 0 0 0 0 0 0 -2.4472 2.7963 1.5542 C 0 0 0 0 0 0 -2.5902 3.7197 0.5140 N 0 0 0 0 0 0 -1.6102 4.2434 -0.2618 C 0 0 0 0 0 0 -1.8952 5.4227 -1.3793 S 0 0 0 0 0 0 -0.3718 3.7471 -0.0247 N 0 0 0 0 0 0 -3.6744 2.4776 2.3050 C 0 0 0 0 0 0 -4.2109 1.1714 2.2950 C 0 0 0 0 0 0 -5.3956 0.8923 3.0038 C 0 0 0 0 0 0 -6.0497 1.9168 3.7154 C 0 0 0 0 0 0 -5.5214 3.2225 3.7171 C 0 0 0 0 0 0 -4.3365 3.5045 3.0095 C 0 0 0 0 0 0 -0.9844 1.2451 2.8281 C 0 0 0 0 0 0 -1.0413 1.5872 4.0096 O 0 0 0 0 0 0 -0.6210 -0.1509 2.4376 C 0 0 0 0 0 0 -0.8808 -0.6632 1.1424 C 0 0 0 0 0 0 -0.4901 -1.9728 0.8007 C 0 0 0 0 0 0 0.1614 -2.7850 1.7474 C 0 0 0 0 0 0 0.4174 -2.2894 3.0391 C 0 0 0 0 0 0 0.0275 -0.9802 3.3815 C 0 0 0 0 0 0 5.2401 -1.5239 3.3718 H 0 0 0 0 0 0 4.7376 -2.5888 2.0586 H 0 0 0 0 0 0 5.9385 -1.3326 1.7670 H 0 0 0 0 0 0 2.9895 -0.8602 2.4619 H 0 0 0 0 0 0 3.7142 -0.6299 0.8642 H 0 0 0 0 0 0 1.8860 0.7282 1.0719 H 0 0 0 0 0 0 0.9526 4.7944 2.1251 H 0 0 0 0 0 0 3.1320 4.9973 3.2851 H 0 0 0 0 0 0 5.0893 2.9734 5.5803 H 0 0 0 0 0 0 4.3059 1.5926 4.8407 H 0 0 0 0 0 0 6.3245 1.6792 2.6691 H 0 0 0 0 0 0 9.0975 0.4476 4.9151 H 0 0 0 0 0 0 11.0788 -0.6695 3.9957 H 0 0 0 0 0 0 11.2873 -1.0471 1.5451 H 0 0 0 0 0 0 9.5149 -0.3057 0.0192 H 0 0 0 0 0 0 7.2929 -0.3543 -0.8078 H 0 0 0 0 0 0 6.3385 1.1020 -1.0617 H 0 0 0 0 0 0 8.0946 1.2168 -1.0572 H 0 0 0 0 0 0 -3.5214 4.0824 0.3618 H 0 0 0 0 0 0 0.3895 4.1580 -0.5470 H 0 0 0 0 0 0 -3.7226 0.3793 1.7463 H 0 0 0 0 0 0 -5.8038 -0.1082 3.0020 H 0 0 0 0 0 0 -6.9575 1.7012 4.2609 H 0 0 0 0 0 0 -6.0235 4.0076 4.2642 H 0 0 0 0 0 0 -3.9326 4.5070 3.0190 H 0 0 0 0 0 0 -1.3910 -0.0698 0.3976 H 0 0 0 0 0 0 -0.6946 -2.3587 -0.1880 H 0 0 0 0 0 0 0.4585 -3.7907 1.4861 H 0 0 0 0 0 0 0.9136 -2.9124 3.7698 H 0 0 0 0 0 0 0.2361 -0.6095 4.3764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 48 1 0 0 0 2 49 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 50 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 53 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 55 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 2 0 0 0 42 72 1 0 0 0 43 44 1 0 0 0 43 73 1 0 0 0 44 74 1 0 0 0 M END > ZINC02862083 > 23_S_30_25_6_24 > 34.9208 > 9.14368e-05 > 1 > 23_S_30_25_6_24 $$$$ ZINC02869247 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -7.3791 2.2158 0.6776 C 0 0 0 0 0 0 -7.1731 1.7270 -0.6388 O 0 0 0 0 0 0 -6.3872 0.6065 -0.8111 C 0 0 0 0 0 0 -5.7608 -0.0827 0.2559 C 0 0 0 0 0 0 -4.9689 -1.2178 0.0078 C 0 0 0 0 0 0 -4.7851 -1.6887 -1.3090 C 0 0 0 0 0 0 -5.4140 -1.0069 -2.3698 C 0 0 0 0 0 0 -6.2144 0.1392 -2.1340 C 0 0 0 0 0 0 -6.8470 0.8475 -3.1351 O 0 0 0 0 0 0 -6.7216 0.3913 -4.4734 C 0 0 0 0 0 0 -3.9382 -2.8551 -1.6226 C 0 0 0 0 0 0 -2.7450 -3.1881 -1.0756 C 0 0 0 0 0 0 -2.1065 -4.4142 -1.5814 C 0 0 0 0 0 0 -2.2473 -4.8181 -2.7348 O 0 0 0 0 0 0 -1.3668 -5.0903 -0.6927 N 0 0 0 0 0 0 -0.5028 -6.0877 -1.0191 N 0 0 0 0 0 0 -0.1710 -6.9865 -0.1534 C 0 0 0 0 0 0 -0.7033 -7.2935 1.1795 C 0 0 0 0 0 0 -1.7837 -6.7686 1.9183 C 0 0 0 0 0 0 -2.0400 -7.2973 3.2033 C 0 0 0 0 0 0 -1.2396 -8.3399 3.7276 C 0 0 0 0 0 0 -0.1788 -8.8807 2.9692 C 0 0 0 0 0 0 0.0596 -8.3408 1.6905 C 0 0 0 0 0 0 1.0205 -8.7328 0.7393 N 0 0 0 0 0 0 0.9209 -7.9710 -0.3677 C 0 0 0 0 0 0 1.6303 -8.0523 -1.3723 O 0 0 0 0 0 0 1.9949 -9.8025 0.9451 C 0 0 0 0 0 0 3.2752 -9.2666 1.6031 C 0 0 0 0 0 0 4.2844 -10.3689 1.8556 C 0 0 0 0 0 0 4.3635 -10.9851 3.1222 C 0 0 0 0 0 0 5.2988 -12.0134 3.3502 C 0 0 0 0 0 0 6.1564 -12.4293 2.3133 C 0 0 0 0 0 0 6.0781 -11.8168 1.0475 C 0 0 0 0 0 0 5.1435 -10.7884 0.8186 C 0 0 0 0 0 0 -2.1382 -2.2999 -0.1657 N 0 0 0 0 0 0 -1.5737 -2.5370 1.0276 C 0 0 0 0 0 0 -1.5172 -3.6448 1.5588 O 0 0 0 0 0 0 -1.1060 -1.3111 1.7557 C 0 0 0 0 0 0 -0.5491 -0.2130 1.0570 C 0 0 0 0 0 0 -0.1089 0.9268 1.7584 C 0 0 0 0 0 0 -0.2118 0.9754 3.1614 C 0 0 0 0 0 0 -0.7481 -0.1193 3.8652 C 0 0 0 0 0 0 -1.1885 -1.2595 3.1649 C 0 0 0 0 0 0 -8.0208 3.0958 0.6367 H 0 0 0 0 0 0 -7.8765 1.4748 1.3049 H 0 0 0 0 0 0 -6.4395 2.5150 1.1437 H 0 0 0 0 0 0 -5.8763 0.2382 1.2793 H 0 0 0 0 0 0 -4.5228 -1.7341 0.8448 H 0 0 0 0 0 0 -5.2601 -1.3789 -3.3710 H 0 0 0 0 0 0 -7.1201 -0.6173 -4.5906 H 0 0 0 0 0 0 -7.2912 1.0481 -5.1308 H 0 0 0 0 0 0 -5.6832 0.4130 -4.8066 H 0 0 0 0 0 0 -4.3623 -3.5176 -2.3681 H 0 0 0 0 0 0 -1.3570 -4.7747 0.2767 H 0 0 0 0 0 0 -2.4179 -5.9902 1.5250 H 0 0 0 0 0 0 -2.8585 -6.9038 3.7893 H 0 0 0 0 0 0 -1.4499 -8.7340 4.7119 H 0 0 0 0 0 0 0.4211 -9.6881 3.3637 H 0 0 0 0 0 0 1.5556 -10.5933 1.5528 H 0 0 0 0 0 0 2.2380 -10.2648 -0.0137 H 0 0 0 0 0 0 3.7331 -8.5077 0.9663 H 0 0 0 0 0 0 3.0380 -8.7722 2.5460 H 0 0 0 0 0 0 3.7088 -10.6732 3.9229 H 0 0 0 0 0 0 5.3588 -12.4837 4.3209 H 0 0 0 0 0 0 6.8737 -13.2180 2.4881 H 0 0 0 0 0 0 6.7344 -12.1358 0.2507 H 0 0 0 0 0 0 5.0860 -10.3241 -0.1560 H 0 0 0 0 0 0 -2.2595 -1.3240 -0.3878 H 0 0 0 0 0 0 -0.4407 -0.2354 -0.0181 H 0 0 0 0 0 0 0.3156 1.7630 1.2208 H 0 0 0 0 0 0 0.1293 1.8488 3.6989 H 0 0 0 0 0 0 -0.8177 -0.0867 4.9432 H 0 0 0 0 0 0 -1.5929 -2.0990 3.7137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 53 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 16 1 0 0 0 15 54 1 0 0 0 16 17 2 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 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 42 2 0 0 0 41 71 1 0 0 0 42 43 1 0 0 0 42 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC02869247 > 67.316 > 6.56691e-05 > 1 $$$$ ZINC02869755 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.6169 6.7574 3.1724 C 0 0 0 0 0 0 -0.1764 6.7464 1.9968 O 0 0 0 0 0 0 -0.0601 5.6742 1.1340 C 0 0 0 0 0 0 0.8379 4.6041 1.3411 C 0 0 0 0 0 0 0.8967 3.5411 0.4273 C 0 0 0 0 0 0 0.0683 3.5107 -0.7190 C 0 0 0 0 0 0 -0.8477 4.5853 -0.9394 C 0 0 0 0 0 0 -0.8948 5.6613 -0.0068 C 0 0 0 0 0 0 -1.7845 6.6979 -0.1536 O 0 0 0 0 0 0 -1.2251 7.8303 -0.7987 C 0 0 0 0 0 0 -1.7607 4.5960 -2.1422 C 0 0 0 0 0 0 -2.5280 3.6227 -2.3235 O 0 0 0 0 0 0 0.1974 2.3623 -1.6503 C 0 0 0 0 0 0 0.9583 1.3504 -1.4135 N 0 0 0 0 0 0 0.9107 0.3530 -2.3237 N 0 0 0 0 0 0 1.5474 -0.8207 -2.2052 C 0 0 0 0 0 0 2.2612 -1.1255 -1.2502 O 0 0 0 0 0 0 1.3409 -1.8134 -3.3454 C 0 0 0 0 0 0 -0.4126 -2.1388 -3.6860 S 0 0 0 0 0 0 -0.7215 -3.1509 -2.2774 C 0 0 0 0 0 0 -0.3685 -4.4363 -2.2125 N 0 0 0 0 0 0 -0.7792 -4.8814 -0.9638 N 0 0 0 0 0 0 -1.3628 -3.8385 -0.3547 C 0 0 0 0 0 0 -1.3319 -2.7498 -1.1496 N 0 0 0 0 0 0 -1.7927 -1.4480 -0.8368 C 0 0 0 0 0 0 -1.3078 -0.7890 0.3154 C 0 0 0 0 0 0 -1.7664 0.5021 0.6391 C 0 0 0 0 0 0 -2.6965 1.1466 -0.1974 C 0 0 0 0 0 0 -3.1747 0.4991 -1.3511 C 0 0 0 0 0 0 -2.7358 -0.8010 -1.6657 C 0 0 0 0 0 0 -1.9338 -3.9358 0.9898 C 0 0 0 0 0 0 -3.1918 -3.3680 1.2927 C 0 0 0 0 0 0 -3.7200 -3.4609 2.5953 C 0 0 0 0 0 0 -2.9973 -4.1286 3.6027 C 0 0 0 0 0 0 -1.7468 -4.7045 3.3064 C 0 0 0 0 0 0 -1.2183 -4.6087 2.0039 C 0 0 0 0 0 0 0.4018 5.8961 3.8061 H 0 0 0 0 0 0 1.6810 6.7779 2.9341 H 0 0 0 0 0 0 0.3907 7.6547 3.7480 H 0 0 0 0 0 0 1.4948 4.5699 2.1946 H 0 0 0 0 0 0 1.5962 2.7397 0.6161 H 0 0 0 0 0 0 -0.5671 8.3763 -0.1227 H 0 0 0 0 0 0 -0.6550 7.5585 -1.6881 H 0 0 0 0 0 0 -2.0246 8.5019 -1.1094 H 0 0 0 0 0 0 -0.3928 2.3759 -2.5679 H 0 0 0 0 0 0 0.2827 0.5106 -3.1005 H 0 0 0 0 0 0 1.8081 -1.4114 -4.2437 H 0 0 0 0 0 0 1.8484 -2.7510 -3.1148 H 0 0 0 0 0 0 -0.5702 -1.2615 0.9477 H 0 0 0 0 0 0 -1.3781 1.0171 1.5051 H 0 0 0 0 0 0 -3.0128 2.1609 0.0092 H 0 0 0 0 0 0 -3.8544 1.0279 -2.0056 H 0 0 0 0 0 0 -3.1087 -1.2813 -2.5583 H 0 0 0 0 0 0 -3.7538 -2.8536 0.5263 H 0 0 0 0 0 0 -4.6789 -3.0164 2.8197 H 0 0 0 0 0 0 -3.4020 -4.1981 4.6020 H 0 0 0 0 0 0 -1.1905 -5.2181 4.0769 H 0 0 0 0 0 0 -0.2576 -5.0494 1.7769 H 0 0 0 0 0 0 -1.6731 5.5381 -2.9602 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 59 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 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 18 47 1 0 0 0 18 48 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 23 31 1 0 0 0 24 25 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02869755 > 38.6313 > 0.000128037 > 1 $$$$ ZINC02869871 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 3.3201 1.1498 -1.7335 C 0 0 0 0 0 0 2.9458 2.2735 -0.8777 N 0 0 0 0 0 0 4.0796 2.9877 -0.2948 C 0 0 0 0 0 0 1.6552 2.6354 -0.6560 C 0 0 0 0 0 0 0.6097 2.1365 -1.4681 C 0 0 0 0 0 0 -0.7283 2.5070 -1.2349 C 0 0 0 0 0 0 -1.0585 3.3840 -0.1792 C 0 0 0 0 0 0 -0.0215 3.8930 0.6259 C 0 0 0 0 0 0 1.3171 3.5234 0.3923 C 0 0 0 0 0 0 -2.4493 3.7698 0.1243 C 0 0 0 0 0 0 -3.5404 2.9654 0.1593 C 0 0 0 0 0 0 -4.8317 3.6109 0.4804 C 0 0 0 0 0 0 -4.9334 4.7932 0.8077 O 0 0 0 0 0 0 -5.9122 2.8168 0.4490 N 0 0 0 0 0 0 -7.1877 3.2621 0.6140 N 0 0 0 0 0 0 -8.1731 2.4340 0.7179 C 0 0 0 0 0 0 -8.2021 0.9735 0.8625 C 0 0 0 0 0 0 -7.1839 0.0118 1.0257 C 0 0 0 0 0 0 -7.5517 -1.3481 1.1330 C 0 0 0 0 0 0 -8.9134 -1.7311 1.0969 C 0 0 0 0 0 0 -9.9292 -0.7590 0.9690 C 0 0 0 0 0 0 -9.5410 0.5906 0.8628 C 0 0 0 0 0 0 -10.3581 1.7330 0.7688 N 0 0 0 0 0 0 -9.6009 2.8454 0.6949 C 0 0 0 0 0 0 -10.0168 4.0016 0.6011 O 0 0 0 0 0 0 -11.8191 1.7012 0.7438 C 0 0 0 0 0 0 -12.3455 1.5618 -0.6924 C 0 0 0 0 0 0 -13.8590 1.4914 -0.7344 C 0 0 0 0 0 0 -14.5122 0.2424 -0.7930 C 0 0 0 0 0 0 -15.9191 0.1819 -0.8256 C 0 0 0 0 0 0 -16.6768 1.3689 -0.7985 C 0 0 0 0 0 0 -16.0270 2.6169 -0.7383 C 0 0 0 0 0 0 -14.6203 2.6784 -0.7060 C 0 0 0 0 0 0 -3.3341 1.5831 -0.0304 N 0 0 0 0 0 0 -4.0353 0.6862 -0.7395 C 0 0 0 0 0 0 -5.1042 0.9220 -1.2971 O 0 0 0 0 0 0 -3.3913 -0.6640 -0.8602 C 0 0 0 0 0 0 -2.6115 -1.2020 0.1923 C 0 0 0 0 0 0 -2.0263 -2.4771 0.0637 C 0 0 0 0 0 0 -2.2230 -3.2287 -1.1101 C 0 0 0 0 0 0 -3.0108 -2.7084 -2.1540 C 0 0 0 0 0 0 -3.5959 -1.4335 -2.0267 C 0 0 0 0 0 0 3.2313 1.4256 -2.7851 H 0 0 0 0 0 0 4.3460 0.8244 -1.5568 H 0 0 0 0 0 0 2.6773 0.2884 -1.5473 H 0 0 0 0 0 0 3.9343 4.0668 -0.3623 H 0 0 0 0 0 0 4.1995 2.7211 0.7560 H 0 0 0 0 0 0 5.0151 2.7611 -0.8078 H 0 0 0 0 0 0 0.8169 1.4742 -2.2944 H 0 0 0 0 0 0 -1.4954 2.1262 -1.8928 H 0 0 0 0 0 0 -0.2489 4.5669 1.4393 H 0 0 0 0 0 0 2.0762 3.9283 1.0436 H 0 0 0 0 0 0 -2.5729 4.8298 0.3111 H 0 0 0 0 0 0 -5.8106 1.8904 0.0480 H 0 0 0 0 0 0 -6.1455 0.2894 1.0838 H 0 0 0 0 0 0 -6.7863 -2.1029 1.2474 H 0 0 0 0 0 0 -9.1790 -2.7756 1.1809 H 0 0 0 0 0 0 -10.9695 -1.0511 0.9594 H 0 0 0 0 0 0 -12.1838 0.8835 1.3650 H 0 0 0 0 0 0 -12.2124 2.6148 1.1941 H 0 0 0 0 0 0 -12.0143 2.4089 -1.2956 H 0 0 0 0 0 0 -11.9299 0.6700 -1.1634 H 0 0 0 0 0 0 -13.9389 -0.6730 -0.8132 H 0 0 0 0 0 0 -16.4178 -0.7753 -0.8716 H 0 0 0 0 0 0 -17.7559 1.3226 -0.8235 H 0 0 0 0 0 0 -16.6068 3.5283 -0.7164 H 0 0 0 0 0 0 -14.1271 3.6392 -0.6571 H 0 0 0 0 0 0 -2.4157 1.2654 0.2399 H 0 0 0 0 0 0 -2.4591 -0.6532 1.1107 H 0 0 0 0 0 0 -1.4289 -2.8828 0.8680 H 0 0 0 0 0 0 -1.7749 -4.2074 -1.2077 H 0 0 0 0 0 0 -3.1690 -3.2879 -3.0526 H 0 0 0 0 0 0 -4.2045 -1.0432 -2.8314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 10 11 2 0 0 0 10 53 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 14 54 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 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC02869871 > 58.8727 > 6.12262e-05 > 1 $$$$ ZINC02869942 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.9735 7.7809 -3.0532 C 0 0 0 0 0 0 -2.3164 7.4006 -2.8703 C 0 0 0 0 0 0 -2.6229 6.1821 -2.2334 C 0 0 0 0 0 0 -1.5910 5.3289 -1.7840 C 0 0 0 0 0 0 -0.2434 5.7268 -1.9562 C 0 0 0 0 0 0 0.0624 6.9461 -2.5927 C 0 0 0 0 0 0 -1.9387 4.0399 -1.0975 C 0 0 0 0 0 0 -2.9539 3.9454 -0.4058 O 0 0 0 0 0 0 -1.1023 3.0198 -1.3448 N 0 0 0 0 0 0 -1.2029 1.7048 -0.8663 C 0 0 0 0 0 0 -0.2147 1.2448 -0.0605 C 0 0 0 0 0 0 -0.0346 -0.0637 0.6086 C 0 0 0 0 0 0 -1.1157 -0.8753 1.0582 C 0 0 0 0 0 0 -0.8868 -2.1252 1.6774 C 0 0 0 0 0 0 0.4417 -2.5432 1.8381 C 0 0 0 0 0 0 1.4967 -1.7686 1.4078 C 0 0 0 0 0 0 1.2933 -0.5253 0.7893 C 0 0 0 0 0 0 2.6670 -2.4013 1.6790 O 0 0 0 0 0 0 2.3108 -3.6204 2.2805 C 0 0 0 0 0 0 0.9139 -3.6863 2.3956 O 0 0 0 0 0 0 -2.2957 0.8443 -1.3230 C 0 0 0 0 0 0 -2.1264 -0.2064 -1.9354 O 0 0 0 0 0 0 -3.5056 1.3376 -1.0284 N 0 0 0 0 0 0 -4.6879 0.7181 -1.2618 N 0 0 0 0 0 0 -5.7420 1.4213 -1.0551 C 0 0 0 0 0 0 -7.0818 0.9156 -1.2128 C 0 0 0 0 0 0 -8.2714 1.5868 -1.2772 C 0 0 0 0 0 0 -9.2764 0.5945 -1.4411 C 0 0 0 0 0 0 -8.6350 -0.6128 -1.4410 C 0 0 0 0 0 0 -7.2891 -0.4294 -1.3146 O 0 0 0 0 0 0 -9.1399 -1.9716 -1.5482 C 0 0 0 0 0 0 -10.3039 -2.2527 -2.2976 C 0 0 0 0 0 0 -10.8018 -3.5675 -2.3759 C 0 0 0 0 0 0 -10.1474 -4.6118 -1.6945 C 0 0 0 0 0 0 -8.9864 -4.3567 -0.9339 C 0 0 0 0 0 0 -8.4845 -3.0355 -0.8807 C 0 0 0 0 0 0 -8.3083 -5.4761 -0.1818 C 0 0 0 0 0 0 -7.3108 -5.2132 0.5283 O 0 0 0 0 0 0 -0.7389 8.7166 -3.5400 H 0 0 0 0 0 0 -3.1130 8.0440 -3.2156 H 0 0 0 0 0 0 -3.6568 5.8985 -2.0907 H 0 0 0 0 0 0 0.5669 5.1117 -1.5924 H 0 0 0 0 0 0 1.0926 7.2454 -2.7230 H 0 0 0 0 0 0 -0.3173 3.2113 -1.9452 H 0 0 0 0 0 0 0.5746 1.9432 0.1752 H 0 0 0 0 0 0 -2.1405 -0.5559 0.9425 H 0 0 0 0 0 0 -1.7092 -2.7424 2.0098 H 0 0 0 0 0 0 2.1404 0.0538 0.4549 H 0 0 0 0 0 0 2.6612 -4.4489 1.6639 H 0 0 0 0 0 0 2.7618 -3.6893 3.2707 H 0 0 0 0 0 0 -3.5498 2.2518 -0.5851 H 0 0 0 0 0 0 -5.6615 2.4682 -0.7570 H 0 0 0 0 0 0 -8.4016 2.6567 -1.2185 H 0 0 0 0 0 0 -10.3433 0.7290 -1.5276 H 0 0 0 0 0 0 -10.8214 -1.4631 -2.8210 H 0 0 0 0 0 0 -11.6892 -3.7819 -2.9513 H 0 0 0 0 0 0 -10.5291 -5.6214 -1.7403 H 0 0 0 0 0 0 -7.5932 -2.8538 -0.2949 H 0 0 0 0 0 0 -8.7742 -6.6353 -0.2787 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 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 46 1 0 0 0 14 15 1 0 0 0 14 47 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 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 23 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 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 31 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC02869942 > 46.0809 > 7.66249e-05 > 1 $$$$ ZINC02882530 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 10.2101 -6.7991 -2.6922 C 0 0 0 0 0 0 9.9953 -5.3018 -2.6199 C 0 0 0 0 0 0 10.0174 -4.5249 -3.7965 C 0 0 0 0 0 0 9.8168 -3.1325 -3.7282 C 0 0 0 0 0 0 9.5979 -2.5077 -2.4830 C 0 0 0 0 0 0 9.5724 -3.2859 -1.3073 C 0 0 0 0 0 0 9.7727 -4.6783 -1.3750 C 0 0 0 0 0 0 9.3790 -1.0084 -2.4088 C 0 0 0 0 0 0 7.6022 -0.6464 -2.4864 S 0 0 0 0 0 0 7.5903 1.1095 -2.1926 C 0 0 0 0 0 0 6.4405 1.6032 -1.7429 N 0 0 0 0 0 0 6.4573 2.9331 -1.5057 C 0 0 0 0 0 0 7.6035 3.7147 -1.7882 C 0 0 0 0 0 0 8.7221 3.1104 -2.2710 N 0 0 0 0 0 0 8.7165 1.7834 -2.4733 N 0 0 0 0 0 0 7.6318 5.1787 -1.6042 C 0 0 0 0 0 0 8.3098 6.0185 -2.5194 C 0 0 0 0 0 0 8.3443 7.4145 -2.3341 C 0 0 0 0 0 0 7.7041 7.9893 -1.2211 C 0 0 0 0 0 0 7.0287 7.1674 -0.3012 C 0 0 0 0 0 0 6.9804 5.7729 -0.4957 C 0 0 0 0 0 0 6.3471 5.0172 0.4142 N 0 0 0 0 0 0 5.2014 4.1887 0.0751 C 0 0 2 0 0 0 5.1325 3.4383 0.8647 H 0 0 0 0 0 0 5.2583 3.4890 -1.1407 O 0 0 0 0 0 0 3.9335 5.0302 0.0386 C 0 0 0 0 0 0 3.5163 5.6346 -1.1692 C 0 0 0 0 0 0 2.3682 6.4474 -1.2080 C 0 0 0 0 0 0 1.6301 6.6702 -0.0321 C 0 0 0 0 0 0 2.0473 6.0884 1.1797 C 0 0 0 0 0 0 3.2055 5.2777 1.2270 C 0 0 0 0 0 0 3.6384 4.7037 2.4012 O 0 0 0 0 0 0 3.7558 5.5690 3.5377 C 0 0 0 0 0 0 4.8950 6.5919 3.3955 C 0 0 0 0 0 0 5.8978 6.2649 2.7192 O 0 0 0 0 0 0 11.2699 -7.0317 -2.5873 H 0 0 0 0 0 0 9.6648 -7.3082 -1.8970 H 0 0 0 0 0 0 9.8621 -7.1966 -3.6459 H 0 0 0 0 0 0 10.1843 -4.9921 -4.7561 H 0 0 0 0 0 0 9.8267 -2.5445 -4.6345 H 0 0 0 0 0 0 9.3932 -2.8159 -0.3508 H 0 0 0 0 0 0 9.7503 -5.2632 -0.4669 H 0 0 0 0 0 0 9.8962 -0.5113 -3.2303 H 0 0 0 0 0 0 9.7922 -0.6152 -1.4789 H 0 0 0 0 0 0 8.8122 5.5854 -3.3714 H 0 0 0 0 0 0 8.8679 8.0425 -3.0395 H 0 0 0 0 0 0 7.7312 9.0568 -1.0607 H 0 0 0 0 0 0 6.5443 7.6073 0.5624 H 0 0 0 0 0 0 6.1879 5.5282 1.3192 H 0 0 0 0 0 0 4.0924 5.4810 -2.0690 H 0 0 0 0 0 0 2.0624 6.9057 -2.1364 H 0 0 0 0 0 0 0.7518 7.2972 -0.0525 H 0 0 0 0 0 0 1.4727 6.2743 2.0733 H 0 0 0 0 0 0 3.9853 4.9485 4.4031 H 0 0 0 0 0 0 2.8215 6.0768 3.7728 H 0 0 0 0 0 0 4.7486 7.6906 3.9721 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 25 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 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 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC02882530 > 23_R_25_22_26_24 > 29.1584 > 4.35043e-05 > 1 > 23_R_25_22_26_24 $$$$ ZINC02899938 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 12.4136 -6.8127 2.9630 C 0 0 0 0 0 0 11.0328 -6.2012 3.2058 C 0 0 0 0 0 0 10.3135 -6.2229 1.9818 O 0 0 0 0 0 0 9.0315 -5.7184 1.9676 C 0 0 0 0 0 0 8.3465 -5.7589 0.7372 C 0 0 0 0 0 0 7.0325 -5.2675 0.6242 C 0 0 0 0 0 0 6.3802 -4.7268 1.7543 C 0 0 0 0 0 0 7.0609 -4.6771 2.9911 C 0 0 0 0 0 0 8.3755 -5.1704 3.0980 C 0 0 0 0 0 0 5.0449 -4.2190 1.6437 N 0 0 0 0 0 0 4.9234 -2.8984 1.3055 C 0 0 0 0 0 0 5.9271 -2.1995 1.1243 O 0 0 0 0 0 0 3.5675 -2.3413 1.1576 C 0 0 0 0 0 0 3.4259 -1.0397 0.7902 C 0 0 0 0 0 0 2.2095 -0.2633 0.4963 C 0 0 0 0 0 0 1.2620 -0.6945 -0.4533 C 0 0 0 0 0 0 0.1246 0.0852 -0.7287 C 0 0 0 0 0 0 -0.0799 1.3209 -0.0672 C 0 0 0 0 0 0 0.8741 1.7687 0.8747 C 0 0 0 0 0 0 2.0152 0.9722 1.1448 C 0 0 0 0 0 0 0.6289 2.9826 1.4831 O 0 0 0 0 0 0 1.5526 3.4612 2.4471 C 0 0 0 0 0 0 -1.1694 2.1371 -0.2888 O 0 0 0 0 0 0 -2.1615 1.7179 -1.2184 C 0 0 0 0 0 0 -3.3030 2.7091 -1.3630 C 0 0 0 0 0 0 -4.3809 2.3991 -2.2186 C 0 0 0 0 0 0 -5.4494 3.3049 -2.3733 C 0 0 0 0 0 0 -5.4571 4.5329 -1.6770 C 0 0 0 0 0 0 -4.3760 4.8395 -0.8214 C 0 0 0 0 0 0 -3.3047 3.9358 -0.6638 C 0 0 0 0 0 0 -6.6000 5.4988 -1.8459 C 0 0 0 0 0 0 -6.5742 6.5787 -1.2137 O 0 0 0 0 0 0 2.4459 -3.2388 1.4634 C 0 0 0 0 0 0 1.2573 -2.9318 1.4644 O 0 0 0 0 0 0 2.7572 -4.4988 1.7739 N 0 0 0 0 0 0 3.9803 -5.0608 1.8781 C 0 0 0 0 0 0 4.0367 -6.6822 2.2821 S 0 0 0 0 0 0 12.9628 -6.2468 2.2103 H 0 0 0 0 0 0 13.0054 -6.8180 3.8782 H 0 0 0 0 0 0 12.3274 -7.8412 2.6120 H 0 0 0 0 0 0 11.1433 -5.1767 3.5646 H 0 0 0 0 0 0 10.5054 -6.7772 3.9679 H 0 0 0 0 0 0 8.8386 -6.1731 -0.1302 H 0 0 0 0 0 0 6.5308 -5.3099 -0.3313 H 0 0 0 0 0 0 6.5781 -4.2624 3.8636 H 0 0 0 0 0 0 8.8587 -5.1159 4.0608 H 0 0 0 0 0 0 4.3260 -0.4687 0.6063 H 0 0 0 0 0 0 1.3968 -1.6303 -0.9747 H 0 0 0 0 0 0 -0.5795 -0.2881 -1.4555 H 0 0 0 0 0 0 2.7586 1.2943 1.8565 H 0 0 0 0 0 0 1.2037 4.4197 2.8309 H 0 0 0 0 0 0 1.6357 2.7778 3.2931 H 0 0 0 0 0 0 2.5386 3.6209 2.0090 H 0 0 0 0 0 0 -1.7129 1.5823 -2.2035 H 0 0 0 0 0 0 -2.5845 0.7631 -0.9023 H 0 0 0 0 0 0 -4.3958 1.4667 -2.7614 H 0 0 0 0 0 0 -6.2772 3.0713 -3.0278 H 0 0 0 0 0 0 -4.3822 5.7798 -0.2885 H 0 0 0 0 0 0 -2.4893 4.1935 -0.0044 H 0 0 0 0 0 0 1.9739 -5.1043 1.9656 H 0 0 0 0 0 0 -7.5385 5.1888 -2.6145 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 36 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 33 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 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 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 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 31 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 M CHG 1 61 -1 M END > ZINC02899938 > 15.72 > 5.3266e-05 > 1 $$$$ ZINC02906365 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 8.0819 -1.3923 -1.2084 C 0 0 0 0 0 0 7.1504 -2.2196 -0.5296 O 0 0 0 0 0 0 5.9903 -1.6504 -0.0448 C 0 0 0 0 0 0 5.6735 -0.2755 -0.1672 C 0 0 0 0 0 0 4.4665 0.2370 0.3548 C 0 0 0 0 0 0 3.5635 -0.6344 1.0060 C 0 0 0 0 0 0 3.8616 -2.0109 1.1381 C 0 0 0 0 0 0 5.0724 -2.4991 0.6109 C 0 0 0 0 0 0 5.3338 -3.8285 0.7533 O 0 0 0 0 0 0 3.0409 -2.9329 1.7570 O 0 0 0 0 0 0 1.8054 -2.4755 2.2892 C 0 0 0 0 0 0 4.1760 1.6724 0.2079 C 0 0 0 0 0 0 3.0991 2.2005 0.6691 N 0 0 0 0 0 0 2.9239 3.5308 0.4821 N 0 0 0 0 0 0 1.8245 4.2060 0.8567 C 0 0 0 0 0 0 0.8461 3.6587 1.3669 O 0 0 0 0 0 0 1.8712 5.6366 0.5706 C 0 0 0 0 0 0 3.0387 6.3301 0.5023 C 0 0 0 0 0 0 3.1621 7.7575 0.2591 C 0 0 0 0 0 0 4.3505 8.3874 0.2226 C 0 0 0 0 0 0 4.5687 9.8214 -0.0373 C 0 0 0 0 0 0 3.5380 10.6768 -0.4932 C 0 0 0 0 0 0 3.7876 12.0460 -0.7110 C 0 0 0 0 0 0 5.0682 12.5777 -0.4708 C 0 0 0 0 0 0 6.0992 11.7368 -0.0127 C 0 0 0 0 0 0 5.8483 10.3677 0.2034 C 0 0 0 0 0 0 0.6051 6.2066 0.4155 N 0 0 0 0 0 0 0.1358 6.7618 -0.7105 C 0 0 0 0 0 0 0.8158 6.9466 -1.7194 O 0 0 0 0 0 0 -1.3333 7.0742 -0.7023 C 0 0 0 0 0 0 -1.9850 7.4997 0.4801 C 0 0 0 0 0 0 -3.3612 7.8016 0.4652 C 0 0 0 0 0 0 -4.0950 7.6904 -0.7311 C 0 0 0 0 0 0 -3.4511 7.2840 -1.9151 C 0 0 0 0 0 0 -2.0752 6.9823 -1.9008 C 0 0 0 0 0 0 7.6412 -0.9429 -2.0993 H 0 0 0 0 0 0 8.4666 -0.6069 -0.5567 H 0 0 0 0 0 0 8.9296 -1.9972 -1.5302 H 0 0 0 0 0 0 6.3513 0.4025 -0.6617 H 0 0 0 0 0 0 2.6432 -0.2298 1.3998 H 0 0 0 0 0 0 4.6083 -4.2281 1.2112 H 0 0 0 0 0 0 1.2726 -3.3147 2.7363 H 0 0 0 0 0 0 1.9590 -1.7297 3.0705 H 0 0 0 0 0 0 1.1657 -2.0568 1.5109 H 0 0 0 0 0 0 4.9104 2.2896 -0.3128 H 0 0 0 0 0 0 3.6600 4.0203 -0.0014 H 0 0 0 0 0 0 3.9699 5.8054 0.6576 H 0 0 0 0 0 0 2.2644 8.3338 0.1035 H 0 0 0 0 0 0 5.2456 7.8047 0.3853 H 0 0 0 0 0 0 2.5480 10.2978 -0.6962 H 0 0 0 0 0 0 2.9941 12.6879 -1.0652 H 0 0 0 0 0 0 5.2588 13.6280 -0.6382 H 0 0 0 0 0 0 7.0831 12.1418 0.1743 H 0 0 0 0 0 0 6.6495 9.7367 0.5595 H 0 0 0 0 0 0 -0.0973 5.8589 1.0524 H 0 0 0 0 0 0 -1.4368 7.6092 1.4049 H 0 0 0 0 0 0 -3.8543 8.1243 1.3710 H 0 0 0 0 0 0 -5.1500 7.9236 -0.7427 H 0 0 0 0 0 0 -4.0108 7.2061 -2.8362 H 0 0 0 0 0 0 -1.5844 6.6768 -2.8148 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 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 27 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 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 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02906365 > 13.8669 > 6.05357e-05 > 1 $$$$ ZINC02907693 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -9.2671 15.8138 -1.5357 C 0 0 0 0 0 0 -8.2858 14.6772 -1.7346 C 0 0 0 0 0 0 -7.0849 14.6428 -0.9933 C 0 0 0 0 0 0 -6.1693 13.5883 -1.1819 C 0 0 0 0 0 0 -6.4582 12.5730 -2.1134 C 0 0 0 0 0 0 -7.6524 12.6024 -2.8597 C 0 0 0 0 0 0 -8.5671 13.6572 -2.6692 C 0 0 0 0 0 0 -5.3061 11.2189 -2.3195 S 0 0 0 0 0 0 -3.9390 11.7369 -2.1499 O 0 0 0 0 0 0 -5.6881 10.4482 -3.5116 O 0 0 0 0 0 0 -5.6289 10.1894 -0.9437 N 0 0 0 0 0 0 -4.4958 10.0006 -0.0321 C 0 0 0 0 0 0 -4.7696 9.3180 1.3053 C 0 0 0 0 0 0 -5.7460 9.8294 2.1870 C 0 0 0 0 0 0 -5.9936 9.1925 3.4186 C 0 0 0 0 0 0 -5.2584 8.0470 3.7801 C 0 0 0 0 0 0 -4.2730 7.5410 2.9109 C 0 0 0 0 0 0 -4.0266 8.1779 1.6794 C 0 0 0 0 0 0 -6.7609 9.4496 -0.8356 C 0 0 0 0 0 0 -7.9521 10.1320 -0.4934 C 0 0 0 0 0 0 -9.1715 9.4481 -0.3490 C 0 0 0 0 0 0 -9.2204 8.0586 -0.5412 C 0 0 0 0 0 0 -8.0444 7.3588 -0.8641 C 0 0 0 0 0 0 -6.8057 8.0306 -1.0040 C 0 0 0 0 0 0 -5.5896 7.2049 -1.3333 C 0 0 0 0 0 0 -4.8096 7.5071 -2.2347 O 0 0 0 0 0 0 -5.4140 6.1524 -0.5196 N 0 0 0 0 0 0 -4.3532 5.3121 -0.5699 N 0 0 0 0 0 0 -4.2587 4.4318 0.3614 C 0 0 0 0 0 0 -3.1443 3.4737 0.4234 C 0 0 0 0 0 0 -3.0993 2.5339 1.4748 C 0 0 0 0 0 0 -2.0416 1.6067 1.5602 C 0 0 0 0 0 0 -1.0078 1.6004 0.5967 C 0 0 0 0 0 0 -1.0545 2.5439 -0.4573 C 0 0 0 0 0 0 -2.1124 3.4710 -0.5424 C 0 0 0 0 0 0 0.0975 0.6047 0.7175 C 0 0 0 0 0 0 0.1658 -0.2276 1.6236 O 0 0 0 0 0 0 1.0113 0.7092 -0.2638 O 0 0 0 0 0 0 2.1188 -0.1741 -0.2762 C 0 0 0 0 0 0 -9.0391 16.6313 -2.2202 H 0 0 0 0 0 0 -10.2895 15.4844 -1.7233 H 0 0 0 0 0 0 -9.2200 16.1969 -0.5158 H 0 0 0 0 0 0 -6.8595 15.4240 -0.2812 H 0 0 0 0 0 0 -5.2464 13.5490 -0.6217 H 0 0 0 0 0 0 -7.8594 11.8128 -3.5681 H 0 0 0 0 0 0 -9.4818 13.6788 -3.2446 H 0 0 0 0 0 0 -3.7146 9.4647 -0.5745 H 0 0 0 0 0 0 -4.0725 10.9770 0.2051 H 0 0 0 0 0 0 -6.3119 10.7080 1.9130 H 0 0 0 0 0 0 -6.7462 9.5853 4.0868 H 0 0 0 0 0 0 -5.4456 7.5617 4.7271 H 0 0 0 0 0 0 -3.7011 6.6674 3.1888 H 0 0 0 0 0 0 -3.2712 7.7802 1.0152 H 0 0 0 0 0 0 -7.9398 11.1980 -0.3244 H 0 0 0 0 0 0 -10.0687 9.9924 -0.0927 H 0 0 0 0 0 0 -10.1579 7.5301 -0.4418 H 0 0 0 0 0 0 -8.1006 6.2909 -1.0199 H 0 0 0 0 0 0 -6.0612 6.0212 0.2416 H 0 0 0 0 0 0 -5.0167 4.3788 1.1449 H 0 0 0 0 0 0 -3.8761 2.5156 2.2257 H 0 0 0 0 0 0 -2.0260 0.8945 2.3739 H 0 0 0 0 0 0 -0.2824 2.5701 -1.2129 H 0 0 0 0 0 0 -2.1248 4.1820 -1.3574 H 0 0 0 0 0 0 1.7881 -1.2108 -0.3522 H 0 0 0 0 0 0 2.7584 0.0435 -1.1314 H 0 0 0 0 0 0 2.7136 -0.0642 0.6316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 19 1 0 0 0 12 13 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC02907693 > 37.2975 > 8.30816e-05 > 1 $$$$ ZINC02921864 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 6.4450 -2.5408 0.2142 C 0 0 0 0 0 0 6.0756 -1.0780 0.3501 C 0 0 0 0 0 0 6.5685 -0.3206 1.4324 C 0 0 0 0 0 0 6.2236 1.0391 1.5620 C 0 0 0 0 0 0 5.3823 1.6480 0.6064 C 0 0 0 0 0 0 4.8856 0.8894 -0.4710 C 0 0 0 0 0 0 5.2307 -0.4698 -0.6006 C 0 0 0 0 0 0 4.9225 3.3509 0.7290 S 0 0 0 0 0 0 6.0274 4.1476 1.9462 C 0 0 0 0 0 0 5.8794 5.6675 2.0550 C 0 0 0 0 0 0 6.5327 6.2662 2.9059 O 0 0 0 0 0 0 5.0202 6.2487 1.2000 N 0 0 0 0 0 0 4.6580 7.6145 1.0509 C 0 0 0 0 0 0 3.5004 7.8943 0.2935 C 0 0 0 0 0 0 3.0819 9.2233 0.0903 C 0 0 0 0 0 0 3.8171 10.2900 0.6401 C 0 0 0 0 0 0 4.9857 10.0194 1.3814 C 0 0 0 0 0 0 5.4055 8.6911 1.5868 C 0 0 0 0 0 0 3.3947 11.5768 0.4278 O 0 0 0 0 0 0 3.1309 12.3458 1.5310 C 0 0 0 0 0 0 2.1372 11.9503 2.4710 C 0 0 0 0 0 0 1.8551 12.7420 3.6107 C 0 0 0 0 0 0 2.5957 13.9262 3.7597 C 0 0 0 0 0 0 3.5477 14.3110 2.8541 C 0 0 0 0 0 0 3.8516 13.5505 1.7133 C 0 0 0 0 0 0 4.1164 15.5949 3.3273 C 0 0 0 0 0 0 5.0014 16.2186 2.7400 O 0 0 0 0 0 0 3.4733 15.9053 4.4878 N 0 0 0 0 0 0 2.5480 14.9621 4.8205 C 0 0 0 0 0 0 1.7959 14.9218 5.7950 O 0 0 0 0 0 0 3.7372 17.0813 5.2629 C 0 0 0 0 0 0 5.0661 17.4911 5.5270 C 0 0 0 0 0 0 5.3259 18.6482 6.2861 C 0 0 0 0 0 0 4.2598 19.4239 6.8020 C 0 0 0 0 0 0 2.9387 19.0149 6.5405 C 0 0 0 0 0 0 2.6749 17.8599 5.7807 C 0 0 0 0 0 0 4.4224 20.5674 7.5527 O 0 0 0 0 0 0 5.7448 21.0059 7.8265 C 0 0 0 0 0 0 5.7200 -3.1624 0.7402 H 0 0 0 0 0 0 6.4612 -2.8433 -0.8333 H 0 0 0 0 0 0 7.4325 -2.7343 0.6341 H 0 0 0 0 0 0 7.2116 -0.7793 2.1697 H 0 0 0 0 0 0 6.6098 1.5932 2.4024 H 0 0 0 0 0 0 4.2381 1.3509 -1.2020 H 0 0 0 0 0 0 4.8428 -1.0411 -1.4317 H 0 0 0 0 0 0 5.8431 3.7185 2.9312 H 0 0 0 0 0 0 7.0626 3.9275 1.6842 H 0 0 0 0 0 0 4.5365 5.5852 0.6104 H 0 0 0 0 0 0 2.9189 7.0915 -0.1358 H 0 0 0 0 0 0 2.1932 9.4280 -0.4882 H 0 0 0 0 0 0 5.5644 10.8322 1.7945 H 0 0 0 0 0 0 6.3097 8.5263 2.1529 H 0 0 0 0 0 0 1.5921 11.0304 2.3143 H 0 0 0 0 0 0 1.1063 12.4534 4.3352 H 0 0 0 0 0 0 4.6052 13.8722 1.0083 H 0 0 0 0 0 0 5.9056 16.9244 5.1494 H 0 0 0 0 0 0 6.3560 18.9195 6.4575 H 0 0 0 0 0 0 2.1167 19.5974 6.9300 H 0 0 0 0 0 0 1.6449 17.5835 5.6045 H 0 0 0 0 0 0 6.2863 21.2369 6.9082 H 0 0 0 0 0 0 5.7052 21.9170 8.4233 H 0 0 0 0 0 0 6.3012 20.2617 8.3979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 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 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 19 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02921864 > 52.9957 > 6.2819e-05 > 1 $$$$ ZINC02921867 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 6.1199 -2.6081 0.1544 C 0 0 0 0 0 0 5.8117 -1.1321 0.2993 C 0 0 0 0 0 0 6.2529 -0.4247 1.4363 C 0 0 0 0 0 0 5.9647 0.9473 1.5741 C 0 0 0 0 0 0 5.2322 1.6188 0.5720 C 0 0 0 0 0 0 4.7867 0.9102 -0.5605 C 0 0 0 0 0 0 5.0751 -0.4613 -0.6983 C 0 0 0 0 0 0 4.8468 3.3394 0.7030 S 0 0 0 0 0 0 5.8944 4.0535 2.0180 C 0 0 0 0 0 0 5.8147 5.5765 2.1517 C 0 0 0 0 0 0 6.4257 6.1230 3.0667 O 0 0 0 0 0 0 5.0582 6.2189 1.2449 N 0 0 0 0 0 0 4.7796 7.6047 1.1010 C 0 0 0 0 0 0 3.6972 7.9607 0.2682 C 0 0 0 0 0 0 3.3653 9.3140 0.0653 C 0 0 0 0 0 0 4.1132 10.3289 0.6906 C 0 0 0 0 0 0 5.2085 9.9817 1.5081 C 0 0 0 0 0 0 5.5415 8.6290 1.7135 C 0 0 0 0 0 0 3.7755 11.6403 0.4773 O 0 0 0 0 0 0 3.4770 12.4033 1.5759 C 0 0 0 0 0 0 2.4014 12.0451 2.4376 C 0 0 0 0 0 0 2.0831 12.8295 3.5728 C 0 0 0 0 0 0 2.8726 13.9690 3.7977 C 0 0 0 0 0 0 3.9049 14.3196 2.9651 C 0 0 0 0 0 0 4.2460 13.5639 1.8320 C 0 0 0 0 0 0 4.5085 15.5621 3.5044 C 0 0 0 0 0 0 5.4780 16.1443 3.0175 O 0 0 0 0 0 0 3.8055 15.8696 4.6224 N 0 0 0 0 0 0 2.8072 14.9866 4.8760 C 0 0 0 0 0 0 2.0006 14.9789 5.8074 O 0 0 0 0 0 0 4.0426 17.0306 5.4021 C 0 0 0 0 0 0 5.0830 17.0302 6.3584 C 0 0 0 0 0 0 5.3200 18.1736 7.1453 C 0 0 0 0 0 0 4.5213 19.3215 6.9802 C 0 0 0 0 0 0 3.4861 19.3279 6.0256 C 0 0 0 0 0 0 3.2449 18.1881 5.2346 C 0 0 0 0 0 0 1.9459 18.2349 4.0376 S 0 0 0 0 0 0 0.4287 18.2759 5.0266 C 0 0 0 0 0 0 5.3263 -3.2043 0.6053 H 0 0 0 0 0 0 6.2049 -2.8875 -0.8962 H 0 0 0 0 0 0 7.0605 -2.8602 0.6452 H 0 0 0 0 0 0 6.8127 -0.9313 2.2094 H 0 0 0 0 0 0 6.3091 1.4626 2.4564 H 0 0 0 0 0 0 4.2222 1.4198 -1.3275 H 0 0 0 0 0 0 4.7275 -0.9938 -1.5718 H 0 0 0 0 0 0 5.6148 3.6148 2.9760 H 0 0 0 0 0 0 6.9343 3.7857 1.8290 H 0 0 0 0 0 0 4.5898 5.5940 0.6033 H 0 0 0 0 0 0 3.1074 7.1986 -0.2201 H 0 0 0 0 0 0 2.5334 9.5774 -0.5712 H 0 0 0 0 0 0 5.7973 10.7543 1.9799 H 0 0 0 0 0 0 6.3919 8.4046 2.3393 H 0 0 0 0 0 0 1.8208 11.1591 2.2239 H 0 0 0 0 0 0 1.2717 12.5689 4.2379 H 0 0 0 0 0 0 5.0620 13.8574 1.1866 H 0 0 0 0 0 0 5.7034 16.1559 6.4945 H 0 0 0 0 0 0 6.1166 18.1706 7.8755 H 0 0 0 0 0 0 4.7051 20.1995 7.5824 H 0 0 0 0 0 0 2.8804 20.2124 5.8946 H 0 0 0 0 0 0 -0.4464 18.2832 4.3770 H 0 0 0 0 0 0 0.3744 17.3981 5.6716 H 0 0 0 0 0 0 0.4037 19.1677 5.6527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 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 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 19 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC02921867 > 36.1442 > 0.000104524 > 1 $$$$ ZINC02921869 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 6.2570 -2.2177 2.5643 C 0 0 0 0 0 0 5.9635 -0.8358 2.0177 C 0 0 0 0 0 0 6.9626 0.1590 2.0334 C 0 0 0 0 0 0 6.6906 1.4455 1.5281 C 0 0 0 0 0 0 5.4135 1.7436 1.0067 C 0 0 0 0 0 0 4.4166 0.7491 0.9900 C 0 0 0 0 0 0 4.6886 -0.5369 1.4954 C 0 0 0 0 0 0 5.0269 3.3439 0.3615 S 0 0 0 0 0 0 6.3465 4.4961 0.8790 C 0 0 0 0 0 0 6.0890 5.9669 0.5410 C 0 0 0 0 0 0 6.9658 6.7922 0.7846 O 0 0 0 0 0 0 4.9009 6.2541 -0.0184 N 0 0 0 0 0 0 4.3668 7.4989 -0.4476 C 0 0 0 0 0 0 3.2356 7.4576 -1.2905 C 0 0 0 0 0 0 2.6409 8.6487 -1.7490 C 0 0 0 0 0 0 3.1682 9.8967 -1.3684 C 0 0 0 0 0 0 4.2862 9.9462 -0.5104 C 0 0 0 0 0 0 4.8835 8.7564 -0.0516 C 0 0 0 0 0 0 2.5720 11.0444 -1.8229 O 0 0 0 0 0 0 3.3502 11.9249 -2.5283 C 0 0 0 0 0 0 3.9843 11.5243 -3.7387 C 0 0 0 0 0 0 4.7870 12.4287 -4.4758 C 0 0 0 0 0 0 4.9180 13.7272 -3.9572 C 0 0 0 0 0 0 4.3029 14.1170 -2.7971 C 0 0 0 0 0 0 3.5012 13.2459 -2.0422 C 0 0 0 0 0 0 4.6620 15.5354 -2.5591 C 0 0 0 0 0 0 4.3076 16.1854 -1.5765 O 0 0 0 0 0 0 5.4654 15.9080 -3.5919 N 0 0 0 0 0 0 5.6707 14.8969 -4.4711 C 0 0 0 0 0 0 6.3418 14.9048 -5.5028 O 0 0 0 0 0 0 5.9947 17.2590 -3.8292 C 0 0 0 0 0 0 5.0593 18.3696 -3.4694 C 0 0 0 0 0 0 5.1684 19.4809 -2.6810 C 0 0 0 0 0 0 3.9145 20.1485 -2.7558 C 0 0 0 0 0 0 3.1359 19.3969 -3.5891 C 0 0 0 0 0 0 3.8218 18.3109 -4.0376 O 0 0 0 0 0 0 6.0219 -2.2594 3.6280 H 0 0 0 0 0 0 5.6627 -2.9745 2.0512 H 0 0 0 0 0 0 7.3091 -2.4732 2.4344 H 0 0 0 0 0 0 7.9428 -0.0601 2.4319 H 0 0 0 0 0 0 7.4750 2.1850 1.5463 H 0 0 0 0 0 0 3.4386 0.9730 0.5900 H 0 0 0 0 0 0 3.9142 -1.2903 1.4796 H 0 0 0 0 0 0 6.4848 4.4173 1.9576 H 0 0 0 0 0 0 7.2843 4.2003 0.4085 H 0 0 0 0 0 0 4.3341 5.4351 -0.1905 H 0 0 0 0 0 0 2.8152 6.5112 -1.5978 H 0 0 0 0 0 0 1.7773 8.6078 -2.3962 H 0 0 0 0 0 0 4.6886 10.8995 -0.2012 H 0 0 0 0 0 0 5.7324 8.8368 0.6101 H 0 0 0 0 0 0 3.8540 10.5138 -4.0988 H 0 0 0 0 0 0 5.2776 12.1390 -5.3945 H 0 0 0 0 0 0 3.0241 13.5727 -1.1291 H 0 0 0 0 0 0 6.9133 17.3612 -3.2510 H 0 0 0 0 0 0 6.2848 17.3832 -4.8740 H 0 0 0 0 0 0 6.0401 19.7734 -2.1139 H 0 0 0 0 0 0 3.6180 21.0615 -2.2603 H 0 0 0 0 0 0 2.1219 19.4849 -3.9521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 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 2 0 0 0 10 12 1 0 0 0 12 13 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 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 51 1 0 0 0 22 23 1 0 0 0 22 52 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 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 M END > ZINC02921869 > 4.51154 > 0.000161771 > 1 $$$$ ZINC02921870 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.5956 22.9909 2.7285 C 0 0 0 0 0 0 -1.8460 21.6593 2.6602 C 0 0 0 0 0 0 -2.0128 21.1193 1.3575 O 0 0 0 0 0 0 -1.4141 19.9125 1.0684 C 0 0 0 0 0 0 -1.5943 19.4075 -0.2329 C 0 0 0 0 0 0 -1.0194 18.1830 -0.6212 C 0 0 0 0 0 0 -0.2458 17.4296 0.2935 C 0 0 0 0 0 0 -0.0655 17.9358 1.6031 C 0 0 0 0 0 0 -0.6410 19.1621 1.9870 C 0 0 0 0 0 0 0.3424 16.1828 -0.0976 N 0 0 0 0 0 0 -0.3114 15.2163 -0.8011 C 0 0 0 0 0 0 -1.4703 15.2088 -1.2179 O 0 0 0 0 0 0 0.6519 14.1047 -0.9937 C 0 0 0 0 0 0 0.4987 12.8712 -1.6478 C 0 0 0 0 0 0 1.6227 12.0101 -1.6609 C 0 0 0 0 0 0 2.8432 12.3878 -1.0323 C 0 0 0 0 0 0 2.9599 13.6431 -0.3885 C 0 0 0 0 0 0 1.8264 14.4720 -0.3934 C 0 0 0 0 0 0 1.6246 15.8202 0.1876 C 0 0 0 0 0 0 2.4898 16.4464 0.8011 O 0 0 0 0 0 0 3.9283 11.5510 -1.0536 O 0 0 0 0 0 0 3.7827 10.3117 -0.4860 C 0 0 0 0 0 0 3.4212 10.1687 0.8694 C 0 0 0 0 0 0 3.2790 8.8873 1.4358 C 0 0 0 0 0 0 3.4978 7.7303 0.6494 C 0 0 0 0 0 0 3.8783 7.8818 -0.7012 C 0 0 0 0 0 0 4.0189 9.1642 -1.2657 C 0 0 0 0 0 0 3.3888 6.4038 1.1468 N 0 0 0 0 0 0 2.8076 5.9426 2.2678 C 0 0 0 0 0 0 2.2339 6.6433 3.0980 O 0 0 0 0 0 0 2.8690 4.4300 2.4958 C 0 0 0 0 0 0 3.6411 3.4772 1.1419 S 0 0 0 0 0 0 3.8008 1.7995 1.6766 C 0 0 0 0 0 0 3.1156 1.3174 2.8122 C 0 0 0 0 0 0 3.2663 -0.0260 3.2085 C 0 0 0 0 0 0 4.1003 -0.8936 2.4738 C 0 0 0 0 0 0 4.7798 -0.4121 1.3363 C 0 0 0 0 0 0 4.6290 0.9309 0.9399 C 0 0 0 0 0 0 4.2587 -2.3386 2.8997 C 0 0 0 0 0 0 -3.6580 22.8502 2.5284 H 0 0 0 0 0 0 -2.4963 23.4455 3.7141 H 0 0 0 0 0 0 -2.2065 23.6948 1.9926 H 0 0 0 0 0 0 -2.2452 20.9748 3.4103 H 0 0 0 0 0 0 -0.7882 21.8225 2.8724 H 0 0 0 0 0 0 -2.1835 19.9700 -0.9423 H 0 0 0 0 0 0 -1.1839 17.8340 -1.6308 H 0 0 0 0 0 0 0.5186 17.3913 2.3316 H 0 0 0 0 0 0 -0.4721 19.5056 2.9957 H 0 0 0 0 0 0 -0.4359 12.5972 -2.1174 H 0 0 0 0 0 0 1.5518 11.0505 -2.1527 H 0 0 0 0 0 0 3.8793 13.9518 0.0889 H 0 0 0 0 0 0 3.2524 11.0437 1.4793 H 0 0 0 0 0 0 3.0088 8.8204 2.4786 H 0 0 0 0 0 0 4.0620 7.0152 -1.3195 H 0 0 0 0 0 0 4.3077 9.2706 -2.3009 H 0 0 0 0 0 0 3.7622 5.6689 0.5617 H 0 0 0 0 0 0 1.8519 4.0700 2.6517 H 0 0 0 0 0 0 3.4224 4.2502 3.4178 H 0 0 0 0 0 0 2.4670 1.9574 3.3888 H 0 0 0 0 0 0 2.7364 -0.3872 4.0782 H 0 0 0 0 0 0 5.4180 -1.0685 0.7625 H 0 0 0 0 0 0 5.1518 1.2952 0.0678 H 0 0 0 0 0 0 3.5013 -2.9578 2.4186 H 0 0 0 0 0 0 5.2417 -2.7212 2.6232 H 0 0 0 0 0 0 4.1510 -2.4410 3.9799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 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 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 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 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC02921870 > 51.296 > 6.17368e-05 > 1 $$$$ ZINC02933092 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -10.6561 1.0441 2.6564 C 0 0 0 0 0 0 -9.6046 0.6166 1.6538 C 0 0 0 0 0 0 -9.8273 -0.5021 0.8247 C 0 0 0 0 0 0 -8.8493 -0.8958 -0.1090 C 0 0 0 0 0 0 -7.6461 -0.1734 -0.2195 C 0 0 0 0 0 0 -7.4173 0.9500 0.6062 C 0 0 0 0 0 0 -8.4008 1.3423 1.5427 C 0 0 0 0 0 0 -6.1989 1.6858 0.4949 N 0 0 0 0 0 0 -5.1310 1.2652 1.2243 C 0 0 0 0 0 0 -5.2138 0.2863 1.9769 O 0 0 0 0 0 0 -3.8758 1.9906 1.0351 C 0 0 0 0 0 0 -2.7021 1.4086 1.3833 C 0 0 0 0 0 0 -1.3570 1.8586 1.0073 C 0 0 0 0 0 0 -0.3802 2.1456 1.9756 C 0 0 0 0 0 0 0.9066 2.5426 1.5680 C 0 0 0 0 0 0 1.2426 2.6412 0.1999 C 0 0 0 0 0 0 0.2731 2.3060 -0.7938 C 0 0 0 0 0 0 -1.0167 1.9288 -0.3575 C 0 0 0 0 0 0 0.5358 2.3064 -2.2873 C 0 0 0 0 0 0 1.6545 2.6265 -2.7446 O 0 0 0 0 0 0 2.5248 3.0405 -0.0788 O 0 0 0 0 0 0 2.6202 4.4008 -0.4727 C 0 0 0 0 0 0 -3.9807 3.3315 0.4467 C 0 0 0 0 0 0 -3.1326 4.2078 0.6389 O 0 0 0 0 0 0 -5.0921 3.5871 -0.2944 N 0 0 0 0 0 0 -6.1796 2.7684 -0.3334 C 0 0 0 0 0 0 -7.1383 3.0134 -1.0747 O 0 0 0 0 0 0 -5.1443 4.8183 -1.0307 C 0 0 0 0 0 0 -5.9773 5.8569 -0.5490 C 0 0 0 0 0 0 -6.0660 7.0826 -1.2317 C 0 0 0 0 0 0 -5.3168 7.2897 -2.4025 C 0 0 0 0 0 0 -4.4749 6.2726 -2.8946 C 0 0 0 0 0 0 -4.3821 5.0263 -2.2167 C 0 0 0 0 0 0 -3.5199 4.0332 -2.7438 C 0 0 0 0 0 0 -2.7542 4.2809 -3.8975 C 0 0 0 0 0 0 -2.8541 5.5166 -4.5595 C 0 0 0 0 0 0 -3.7182 6.5090 -4.0620 C 0 0 0 0 0 0 -11.2791 1.8323 2.2331 H 0 0 0 0 0 0 -11.2987 0.2074 2.9317 H 0 0 0 0 0 0 -10.1903 1.4237 3.5662 H 0 0 0 0 0 0 -10.7477 -1.0629 0.8993 H 0 0 0 0 0 0 -9.0208 -1.7527 -0.7436 H 0 0 0 0 0 0 -6.9021 -0.4821 -0.9398 H 0 0 0 0 0 0 -8.2309 2.2011 2.1754 H 0 0 0 0 0 0 -2.7245 0.4186 1.8163 H 0 0 0 0 0 0 -0.6140 2.0758 3.0268 H 0 0 0 0 0 0 1.6545 2.7780 2.3091 H 0 0 0 0 0 0 -1.7537 1.6697 -1.1030 H 0 0 0 0 0 0 3.5871 4.5747 -0.9435 H 0 0 0 0 0 0 1.8477 4.6928 -1.1852 H 0 0 0 0 0 0 2.5423 5.0529 0.3971 H 0 0 0 0 0 0 -6.5578 5.7141 0.3500 H 0 0 0 0 0 0 -6.7067 7.8657 -0.8550 H 0 0 0 0 0 0 -5.3844 8.2357 -2.9190 H 0 0 0 0 0 0 -3.3959 3.0730 -2.2691 H 0 0 0 0 0 0 -2.0706 3.5210 -4.2564 H 0 0 0 0 0 0 -2.2539 5.7002 -5.4384 H 0 0 0 0 0 0 -3.7821 7.4576 -4.5732 H 0 0 0 0 0 0 -0.4035 1.9747 -3.0503 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 26 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 23 1 0 0 0 12 13 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 46 1 0 0 0 15 16 1 0 0 0 15 47 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 48 1 0 0 0 19 20 2 0 0 0 19 59 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC02933092 > 60.5529 > 4.54265e-05 > 1 $$$$ ZINC02933582 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -1.8005 -8.3383 3.9175 C 0 0 0 0 0 0 -0.4036 -8.3818 3.7428 C 0 0 0 0 0 0 0.2857 -7.2418 3.2854 C 0 0 0 0 0 0 -0.4209 -6.0539 3.0025 C 0 0 0 0 0 0 -1.8199 -6.0137 3.1771 C 0 0 0 0 0 0 -2.5083 -7.1542 3.6342 C 0 0 0 0 0 0 0.3161 -4.8272 2.5036 C 0 0 0 0 0 0 0.2984 -4.7354 0.9704 C 0 0 0 0 0 0 1.0329 -3.5620 0.5034 N 0 0 0 0 0 0 2.4153 -3.5478 0.2269 C 0 0 0 0 0 0 3.3528 -4.5940 0.3236 C 0 0 0 0 0 0 4.6952 -4.3090 -0.0158 C 0 0 0 0 0 0 5.0769 -3.0106 -0.4367 C 0 0 0 0 0 0 4.1218 -1.9722 -0.5244 C 0 0 0 0 0 0 2.7910 -2.2736 -0.1836 C 0 0 0 0 0 0 1.6049 -1.4367 -0.1622 C 0 0 0 0 0 0 1.5499 -0.1858 -0.4777 N 0 0 0 0 0 0 0.3602 0.4645 -0.3737 N 0 0 0 0 0 0 0.1610 1.7546 -0.6785 C 0 0 0 0 0 0 1.0607 2.4822 -1.0973 O 0 0 0 0 0 0 -1.2210 2.1984 -0.4692 C 0 0 0 0 0 0 -2.2672 1.3707 -0.7168 C 0 0 0 0 0 0 -3.6998 1.6620 -0.5272 C 0 0 0 0 0 0 -4.1800 2.3856 0.5998 C 0 0 0 0 0 0 -5.5549 2.6774 0.7486 C 0 0 0 0 0 0 -6.4299 2.2284 -0.2513 C 0 0 0 0 0 0 -5.9754 1.5219 -1.3443 C 0 0 0 0 0 0 -4.6148 1.2200 -1.5134 C 0 0 0 0 0 0 -7.0211 1.2099 -2.1509 O 0 0 0 0 0 0 -8.1610 1.7402 -1.5238 C 0 0 0 0 0 0 -7.7752 2.3817 -0.3351 O 0 0 0 0 0 0 -1.4359 3.5272 -0.0847 N 0 0 0 0 0 0 -0.8644 4.1476 0.9601 C 0 0 0 0 0 0 -0.0988 3.6039 1.7551 O 0 0 0 0 0 0 -1.2258 5.5975 1.1068 C 0 0 0 0 0 0 -2.5282 6.0625 0.8031 C 0 0 0 0 0 0 -2.8520 7.4245 0.9627 C 0 0 0 0 0 0 -1.8823 8.3296 1.4347 C 0 0 0 0 0 0 -0.5901 7.8717 1.7548 C 0 0 0 0 0 0 -0.2659 6.5100 1.5962 C 0 0 0 0 0 0 0.5050 -2.3384 0.2949 C 0 0 0 0 0 0 -0.6751 -2.0051 0.4484 O 0 0 0 0 0 0 -2.3290 -9.2127 4.2687 H 0 0 0 0 0 0 0.1391 -9.2902 3.9603 H 0 0 0 0 0 0 1.3572 -7.2844 3.1537 H 0 0 0 0 0 0 -2.3697 -5.1087 2.9596 H 0 0 0 0 0 0 -3.5799 -7.1201 3.7675 H 0 0 0 0 0 0 1.3433 -4.8510 2.8700 H 0 0 0 0 0 0 -0.1431 -3.9378 2.9383 H 0 0 0 0 0 0 -0.7326 -4.6869 0.6147 H 0 0 0 0 0 0 0.7237 -5.6374 0.5303 H 0 0 0 0 0 0 3.0657 -5.5843 0.6469 H 0 0 0 0 0 0 5.4399 -5.0900 0.0473 H 0 0 0 0 0 0 6.1083 -2.8109 -0.6910 H 0 0 0 0 0 0 4.4008 -0.9764 -0.8399 H 0 0 0 0 0 0 -0.4038 -0.0942 -0.0040 H 0 0 0 0 0 0 -2.0748 0.3678 -1.0749 H 0 0 0 0 0 0 -3.4972 2.7039 1.3742 H 0 0 0 0 0 0 -5.9244 3.2205 1.6058 H 0 0 0 0 0 0 -4.2846 0.6697 -2.3821 H 0 0 0 0 0 0 -8.6440 2.4582 -2.1877 H 0 0 0 0 0 0 -8.8599 0.9348 -1.2943 H 0 0 0 0 0 0 -2.0860 4.0597 -0.6370 H 0 0 0 0 0 0 -3.2937 5.3821 0.4588 H 0 0 0 0 0 0 -3.8470 7.7753 0.7290 H 0 0 0 0 0 0 -2.1311 9.3737 1.5589 H 0 0 0 0 0 0 0.1534 8.5629 2.1252 H 0 0 0 0 0 0 0.7261 6.1603 1.8485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 41 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 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 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 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 41 42 2 0 0 0 M END > ZINC02933582 > 67.268 > 0.000101577 > 1 $$$$ ZINC02948768 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -6.6209 -3.0232 11.7991 C 0 0 0 0 0 0 -7.2074 -2.2025 10.8010 O 0 0 0 0 0 0 -7.4549 -2.7511 9.5591 C 0 0 0 0 0 0 -7.1821 -4.1028 9.2312 C 0 0 0 0 0 0 -7.4601 -4.5985 7.9447 C 0 0 0 0 0 0 -8.0162 -3.7524 6.9675 C 0 0 0 0 0 0 -8.2874 -2.4065 7.2847 C 0 0 0 0 0 0 -8.0097 -1.8964 8.5782 C 0 0 0 0 0 0 -8.2525 -0.5900 8.9510 O 0 0 0 0 0 0 -8.7464 0.3126 7.9738 C 0 0 0 0 0 0 -8.3165 -4.2836 5.5793 C 0 0 0 0 0 0 -7.1492 -4.0503 4.6114 C 0 0 0 0 0 0 -7.4371 -4.5546 3.2753 N 0 0 0 0 0 0 -6.6158 -4.4871 2.2070 C 0 0 0 0 0 0 -6.9905 -5.0112 0.9531 C 0 0 0 0 0 0 -8.2343 -5.6406 0.7078 C 0 0 0 0 0 0 -8.5289 -6.1380 -0.5761 C 0 0 0 0 0 0 -7.5869 -6.0087 -1.6126 C 0 0 0 0 0 0 -6.3521 -5.3814 -1.3618 C 0 0 0 0 0 0 -6.0364 -4.8765 -0.0851 C 0 0 0 0 0 0 -4.8522 -4.2837 0.1226 N 0 0 0 0 0 0 -4.6235 -3.8294 1.3467 C 0 0 0 0 0 0 -5.4286 -3.8986 2.3945 N 0 0 0 0 0 0 -3.0506 -3.0540 1.6544 S 0 0 0 0 0 0 -2.4230 -2.7914 -0.0268 C 0 0 0 0 0 0 -1.1132 -2.0350 -0.0128 C 0 0 0 0 0 0 0.0702 -2.6638 0.1288 C 0 0 0 0 0 0 1.3186 -1.9122 0.1404 C 0 0 0 0 0 0 2.4062 -2.4830 0.2615 O 0 0 0 0 0 0 1.1946 -0.5544 0.0048 N 0 0 0 0 0 0 2.3672 0.2408 0.0165 C 0 0 0 0 0 0 2.3310 1.5764 -0.1189 C 0 0 0 0 0 0 1.0517 2.2247 -0.2825 C 0 0 0 0 0 0 -0.0894 1.5083 -0.2994 C 0 0 0 0 0 0 -0.0878 0.0621 -0.1551 C 0 0 0 0 0 0 -1.1687 -0.6522 -0.1715 N 0 0 0 0 0 0 -7.2635 -3.8685 12.0484 H 0 0 0 0 0 0 -5.6414 -3.3899 11.4891 H 0 0 0 0 0 0 -6.4805 -2.4376 12.7075 H 0 0 0 0 0 0 -6.7565 -4.7831 9.9518 H 0 0 0 0 0 0 -7.2412 -5.6309 7.7126 H 0 0 0 0 0 0 -8.7088 -1.7778 6.5162 H 0 0 0 0 0 0 -8.8519 1.3013 8.4201 H 0 0 0 0 0 0 -8.0597 0.4034 7.1310 H 0 0 0 0 0 0 -9.7291 0.0086 7.6112 H 0 0 0 0 0 0 -9.2199 -3.7991 5.2060 H 0 0 0 0 0 0 -8.5422 -5.3486 5.6490 H 0 0 0 0 0 0 -6.2472 -4.5367 4.9867 H 0 0 0 0 0 0 -6.9232 -2.9846 4.5458 H 0 0 0 0 0 0 -8.3258 -5.0033 3.1369 H 0 0 0 0 0 0 -8.9687 -5.7488 1.4904 H 0 0 0 0 0 0 -9.4788 -6.6203 -0.7679 H 0 0 0 0 0 0 -7.8105 -6.3900 -2.5989 H 0 0 0 0 0 0 -5.6247 -5.2790 -2.1522 H 0 0 0 0 0 0 -3.1650 -2.2359 -0.6020 H 0 0 0 0 0 0 -2.2910 -3.7550 -0.5203 H 0 0 0 0 0 0 0.1052 -3.7361 0.2504 H 0 0 0 0 0 0 3.3008 -0.2912 0.1441 H 0 0 0 0 0 0 3.2447 2.1551 -0.1039 H 0 0 0 0 0 0 1.0091 3.2990 -0.3913 H 0 0 0 0 0 0 -1.0190 2.0436 -0.4228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 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 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 36 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 M END > ZINC02948768 > -81.6304 > 5.9983e-05 > 1 $$$$ ZINC02959526 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 -8.7224 16.0902 1.4705 C 0 0 0 0 0 0 -8.6747 15.2913 0.2985 O 0 0 0 0 0 0 -8.0144 14.0810 0.3521 C 0 0 0 0 0 0 -7.3792 13.5859 1.5184 C 0 0 0 0 0 0 -6.7226 12.3422 1.5039 C 0 0 0 0 0 0 -6.6919 11.5742 0.3251 C 0 0 0 0 0 0 -7.3200 12.0602 -0.8391 C 0 0 0 0 0 0 -7.9837 13.3131 -0.8353 C 0 0 0 0 0 0 -8.6164 13.8446 -1.9404 O 0 0 0 0 0 0 -8.5885 13.1133 -3.1562 C 0 0 0 0 0 0 -5.9811 10.2347 0.3052 C 0 0 0 0 0 0 -4.5271 10.3634 -0.1704 C 0 0 0 0 0 0 -3.8616 9.0672 -0.1795 N 0 0 0 0 0 0 -2.6156 8.8758 -0.6255 C 0 0 0 0 0 0 -1.9036 9.7866 -1.0407 O 0 0 0 0 0 0 -2.0903 7.4754 -0.5107 C 0 0 0 0 0 0 -2.9464 6.3568 -0.6487 C 0 0 0 0 0 0 -2.4226 5.0540 -0.5503 C 0 0 0 0 0 0 -1.0436 4.8817 -0.3287 C 0 0 0 0 0 0 -0.1617 5.9734 -0.2067 C 0 0 0 0 0 0 -0.7074 7.2706 -0.3037 C 0 0 0 0 0 0 1.1534 5.7966 -0.0057 N 0 0 0 0 0 0 1.6550 4.5468 0.0853 C 0 0 0 0 0 0 0.8756 3.3956 -0.0138 N 0 0 0 0 0 0 -0.5129 3.5718 -0.2284 C 0 0 0 0 0 0 -1.1163 2.3795 -0.3026 N 0 0 0 0 0 0 -0.1066 1.4431 -0.1349 C 0 0 0 0 0 0 1.1599 2.0559 0.0493 C 0 0 0 0 0 0 2.3228 1.2779 0.2381 C 0 0 0 0 0 0 2.2234 -0.1263 0.2434 C 0 0 0 0 0 0 0.9726 -0.7481 0.0615 C 0 0 0 0 0 0 -0.1844 0.0338 -0.1263 C 0 0 0 0 0 0 3.3920 4.4298 0.3451 S 0 0 0 0 0 0 3.9979 6.1398 0.2130 C 0 0 0 0 0 0 5.5133 6.2581 0.3805 C 0 0 0 0 0 0 6.1911 5.2527 0.5949 O 0 0 0 0 0 0 6.1049 7.6247 0.2744 C 0 0 0 0 0 0 5.3138 8.7747 0.0277 C 0 0 0 0 0 0 5.9124 10.0469 -0.0655 C 0 0 0 0 0 0 7.3043 10.1864 0.0861 C 0 0 0 0 0 0 8.0996 9.0522 0.3314 C 0 0 0 0 0 0 7.5029 7.7798 0.4248 C 0 0 0 0 0 0 -7.7226 16.3785 1.7975 H 0 0 0 0 0 0 -9.2755 17.0051 1.2581 H 0 0 0 0 0 0 -9.2368 15.5758 2.2831 H 0 0 0 0 0 0 -7.3810 14.1443 2.4412 H 0 0 0 0 0 0 -6.2427 11.9844 2.4036 H 0 0 0 0 0 0 -7.2802 11.4549 -1.7311 H 0 0 0 0 0 0 -9.0836 12.1470 -3.0516 H 0 0 0 0 0 0 -9.1213 13.6743 -3.9239 H 0 0 0 0 0 0 -7.5670 12.9628 -3.5079 H 0 0 0 0 0 0 -6.5329 9.5538 -0.3447 H 0 0 0 0 0 0 -6.0150 9.8007 1.3056 H 0 0 0 0 0 0 -3.9764 11.0452 0.4805 H 0 0 0 0 0 0 -4.4973 10.7936 -1.1736 H 0 0 0 0 0 0 -4.3500 8.2703 0.1956 H 0 0 0 0 0 0 -4.0020 6.4823 -0.8421 H 0 0 0 0 0 0 -3.0653 4.1901 -0.6511 H 0 0 0 0 0 0 -0.0561 8.1298 -0.2192 H 0 0 0 0 0 0 3.2939 1.7252 0.3799 H 0 0 0 0 0 0 3.1093 -0.7274 0.3872 H 0 0 0 0 0 0 0.8982 -1.8252 0.0657 H 0 0 0 0 0 0 -1.1430 -0.4416 -0.2659 H 0 0 0 0 0 0 3.7164 6.5354 -0.7626 H 0 0 0 0 0 0 3.5085 6.7463 0.9746 H 0 0 0 0 0 0 4.2431 8.7111 -0.0949 H 0 0 0 0 0 0 5.3031 10.9195 -0.2544 H 0 0 0 0 0 0 7.7623 11.1626 0.0141 H 0 0 0 0 0 0 9.1690 9.1565 0.4480 H 0 0 0 0 0 0 8.1285 6.9175 0.6134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 12 55 1 0 0 0 13 14 1 0 0 0 13 56 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 57 1 0 0 0 18 19 1 0 0 0 18 58 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 59 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 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 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC02959526 > -23.4498 > 8.43219e-05 > 1 $$$$ ZINC02964943 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 7.6501 1.7314 -0.6534 C 0 0 0 0 0 0 7.5518 0.5250 -1.5700 C 0 0 0 0 0 0 8.0471 0.6319 -2.8874 C 0 0 0 0 0 0 7.9913 -0.4671 -3.7639 C 0 0 0 0 0 0 7.4410 -1.6845 -3.3265 C 0 0 0 0 0 0 6.9455 -1.7991 -2.0149 C 0 0 0 0 0 0 6.9865 -0.6995 -1.1291 C 0 0 0 0 0 0 6.4401 -0.8645 0.2905 C 0 0 0 0 0 0 5.1142 -0.2645 0.5537 N 0 0 0 0 0 0 5.0199 0.5553 1.7242 C 0 0 0 0 0 0 5.4992 0.0577 2.9588 C 0 0 0 0 0 0 5.4744 0.8519 4.1259 C 0 0 0 0 0 0 4.9397 2.1591 4.0599 C 0 0 0 0 0 0 4.4631 2.6674 2.8369 C 0 0 0 0 0 0 4.5112 1.8738 1.6763 C 0 0 0 0 0 0 3.8695 2.5136 0.1780 S 0 0 0 0 0 0 2.5016 1.4182 0.0970 C 0 0 0 0 0 0 1.2076 1.9642 0.2118 C 0 0 0 0 0 0 0.0788 1.1253 0.1968 C 0 0 0 0 0 0 0.2447 -0.2647 0.0661 C 0 0 0 0 0 0 1.5380 -0.8104 -0.0469 C 0 0 0 0 0 0 2.6875 0.0156 -0.0188 C 0 0 0 0 0 0 4.0425 -0.6344 -0.2089 C 0 0 0 0 0 0 4.0894 -1.6039 -0.9703 O 0 0 0 0 0 0 5.9734 0.2794 5.4213 C 0 0 0 0 0 0 5.9055 -0.9248 5.6521 O 0 0 0 0 0 0 6.5518 1.1507 6.2547 N 0 0 0 0 0 0 7.1300 0.7780 7.5391 C 0 0 0 0 0 0 7.7155 2.0020 8.2573 C 0 0 0 0 0 0 8.3243 1.6367 9.5973 C 0 0 0 0 0 0 7.5457 1.6962 10.7682 C 0 0 0 0 0 0 8.1115 1.3537 12.0094 C 0 0 0 0 0 0 9.4657 0.9449 12.0978 C 0 0 0 0 0 0 10.2507 0.8812 10.9229 C 0 0 0 0 0 0 9.6710 1.2293 9.6766 C 0 0 0 0 0 0 11.5614 0.4750 11.0677 O 0 0 0 0 0 0 12.3706 0.3650 9.9071 C 0 0 0 0 0 0 10.0816 0.5961 13.2823 O 0 0 0 0 0 0 9.3196 0.6327 14.4790 C 0 0 0 0 0 0 8.2155 1.4916 0.2467 H 0 0 0 0 0 0 8.1519 2.5645 -1.1459 H 0 0 0 0 0 0 6.6589 2.0721 -0.3636 H 0 0 0 0 0 0 8.4755 1.5604 -3.2359 H 0 0 0 0 0 0 8.3699 -0.3759 -4.7714 H 0 0 0 0 0 0 7.3922 -2.5297 -3.9974 H 0 0 0 0 0 0 6.5117 -2.7363 -1.6963 H 0 0 0 0 0 0 7.1916 -0.4735 0.9758 H 0 0 0 0 0 0 6.3768 -1.9289 0.5224 H 0 0 0 0 0 0 5.8892 -0.9494 3.0227 H 0 0 0 0 0 0 4.8737 2.7760 4.9441 H 0 0 0 0 0 0 4.0490 3.6642 2.7887 H 0 0 0 0 0 0 1.0811 3.0323 0.3129 H 0 0 0 0 0 0 -0.9118 1.5481 0.2815 H 0 0 0 0 0 0 -0.6192 -0.9139 0.0441 H 0 0 0 0 0 0 1.6496 -1.8796 -0.1644 H 0 0 0 0 0 0 6.6123 2.1104 5.9563 H 0 0 0 0 0 0 6.3623 0.3098 8.1584 H 0 0 0 0 0 0 7.9069 0.0273 7.3807 H 0 0 0 0 0 0 8.4814 2.4729 7.6394 H 0 0 0 0 0 0 6.9410 2.7542 8.4144 H 0 0 0 0 0 0 6.5105 2.0027 10.7226 H 0 0 0 0 0 0 7.4824 1.4124 12.8836 H 0 0 0 0 0 0 10.2466 1.1882 8.7653 H 0 0 0 0 0 0 13.3636 0.0195 10.1943 H 0 0 0 0 0 0 11.9610 -0.3599 9.2024 H 0 0 0 0 0 0 12.4884 1.3289 9.4106 H 0 0 0 0 0 0 8.4731 -0.0537 14.4340 H 0 0 0 0 0 0 9.9489 0.3246 15.3138 H 0 0 0 0 0 0 8.9601 1.6402 14.6921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 23 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 49 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 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 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC02964943 > 41.7774 > 5.80464e-05 > 1 $$$$ ZINC02969352 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -5.0848 -0.7868 -9.9827 C 0 0 0 0 0 0 -4.2194 -2.0279 -10.1305 C 0 0 0 0 0 0 -3.8771 -2.4731 -11.4250 C 0 0 0 0 0 0 -3.0787 -3.6182 -11.5965 C 0 0 0 0 0 0 -2.6203 -4.3262 -10.4718 C 0 0 0 0 0 0 -2.9568 -3.8896 -9.1768 C 0 0 0 0 0 0 -3.7548 -2.7337 -8.9918 C 0 0 0 0 0 0 -4.1395 -2.2445 -7.7123 N 0 0 0 0 0 0 -3.7380 -2.5890 -6.4766 C 0 0 0 0 0 0 -2.9088 -3.4584 -6.2216 O 0 0 0 0 0 0 -4.3769 -1.8216 -5.3188 C 0 0 0 0 0 0 -5.5516 -0.5165 -5.8163 S 0 0 0 0 0 0 -6.6619 -0.3360 -4.4543 C 0 0 0 0 0 0 -7.9811 -0.3661 -4.7363 N 0 0 0 0 0 0 -8.8776 -0.2267 -3.7370 C 0 0 0 0 0 0 -10.2626 -0.2583 -4.0046 C 0 0 0 0 0 0 -11.2079 -0.1130 -2.9676 C 0 0 0 0 0 0 -10.7825 0.0680 -1.6365 C 0 0 0 0 0 0 -9.4066 0.1037 -1.3414 C 0 0 0 0 0 0 -8.4777 -0.0439 -2.3899 C 0 0 0 0 0 0 -7.0896 -0.0082 -2.1024 C 0 0 0 0 0 0 -6.1864 -0.1580 -3.1563 N 0 0 0 0 0 0 -4.8976 -0.0919 -2.7406 N 0 0 0 0 0 0 -5.0733 0.0725 -1.4348 C 0 0 0 0 0 0 -6.3654 0.1496 -0.9917 N 0 0 0 0 0 0 -3.9050 0.2461 -0.5248 C 0 0 0 0 0 0 -3.4829 1.7187 -0.4149 C 0 0 0 0 0 0 -2.3440 1.8922 0.4747 N 0 0 0 0 0 0 -1.0276 1.9336 0.1540 C 0 0 0 0 0 0 -0.1835 2.1019 1.1698 N 0 0 0 0 0 0 -1.0326 2.1750 2.2562 C 0 0 0 0 0 0 -2.3938 2.0454 1.8560 C 0 0 0 0 0 0 -3.4447 2.0832 2.7919 C 0 0 0 0 0 0 -3.1412 2.2555 4.1577 C 0 0 0 0 0 0 -1.7991 2.3872 4.5732 C 0 0 0 0 0 0 -0.7516 2.3467 3.6276 C 0 0 0 0 0 0 -0.5546 1.7945 -1.2561 C 0 0 0 0 0 0 -4.5623 -0.0230 -9.4057 H 0 0 0 0 0 0 -5.3344 -0.3573 -10.9532 H 0 0 0 0 0 0 -6.0190 -1.0302 -9.4758 H 0 0 0 0 0 0 -4.2254 -1.9385 -12.2967 H 0 0 0 0 0 0 -2.8195 -3.9546 -12.5901 H 0 0 0 0 0 0 -2.0097 -5.2081 -10.5988 H 0 0 0 0 0 0 -2.5911 -4.4670 -8.3420 H 0 0 0 0 0 0 -4.8048 -1.4854 -7.7171 H 0 0 0 0 0 0 -3.5836 -1.3812 -4.7151 H 0 0 0 0 0 0 -4.8966 -2.5407 -4.6853 H 0 0 0 0 0 0 -10.6049 -0.3961 -5.0202 H 0 0 0 0 0 0 -12.2637 -0.1407 -3.1964 H 0 0 0 0 0 0 -11.5095 0.1792 -0.8441 H 0 0 0 0 0 0 -9.0649 0.2419 -0.3249 H 0 0 0 0 0 0 -3.0764 -0.3612 -0.8907 H 0 0 0 0 0 0 -4.1649 -0.1457 0.4593 H 0 0 0 0 0 0 -4.3134 2.3166 -0.0371 H 0 0 0 0 0 0 -3.2419 2.1199 -1.3996 H 0 0 0 0 0 0 -4.4685 1.9810 2.4661 H 0 0 0 0 0 0 -3.9372 2.2871 4.8901 H 0 0 0 0 0 0 -1.5708 2.5192 5.6221 H 0 0 0 0 0 0 0.2766 2.4455 3.9390 H 0 0 0 0 0 0 -0.9598 0.8885 -1.7062 H 0 0 0 0 0 0 0.5338 1.7350 -1.2857 H 0 0 0 0 0 0 -0.8680 2.6569 -1.8440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 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 25 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 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 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC02969352 > 10.2823 > 9.27273e-05 > 1 $$$$ ZINC02971124 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -13.9983 -3.9907 -1.4830 C 0 0 0 0 0 0 -13.1133 -4.7872 -0.5202 C 0 0 0 0 0 0 -11.7932 -4.2751 -0.5697 O 0 0 0 0 0 0 -10.8382 -4.8299 0.2011 C 0 0 0 0 0 0 -11.0447 -5.7744 0.9653 O 0 0 0 0 0 0 -9.5039 -4.1825 0.0348 C 0 0 0 0 0 0 -8.4042 -4.6617 0.7805 C 0 0 0 0 0 0 -7.1321 -4.0730 0.6447 C 0 0 0 0 0 0 -6.9302 -2.9969 -0.2445 C 0 0 0 0 0 0 -8.0310 -2.5060 -0.9859 C 0 0 0 0 0 0 -9.3029 -3.0960 -0.8490 C 0 0 0 0 0 0 -5.6204 -2.4493 -0.3120 N 0 0 0 0 0 0 -5.0670 -1.6506 -1.2433 C 0 0 0 0 0 0 -5.6500 -1.2324 -2.2398 O 0 0 0 0 0 0 -3.6127 -1.2425 -1.0153 C 0 0 0 0 0 0 -2.6096 -2.5059 -0.1700 S 0 0 0 0 0 0 -0.9868 -1.6625 -0.0595 C 0 0 0 0 0 0 -0.7955 -0.4548 -0.4999 N 0 0 0 0 0 0 0.4504 0.1557 -0.3314 C 0 0 0 0 0 0 0.6536 1.4582 -0.8311 C 0 0 0 0 0 0 1.8976 2.0972 -0.6629 C 0 0 0 0 0 0 2.9454 1.4371 0.0074 C 0 0 0 0 0 0 2.7482 0.1358 0.5088 C 0 0 0 0 0 0 1.5013 -0.5045 0.3388 C 0 0 0 0 0 0 1.2558 -1.8920 0.8516 C 0 0 0 0 0 0 2.1414 -2.4854 1.4735 O 0 0 0 0 0 0 0.0367 -2.4300 0.5758 N 0 0 0 0 0 0 -0.2003 -3.8416 0.9586 C 0 0 0 0 0 0 -0.7669 -3.9663 2.3857 C 0 0 0 0 0 0 -1.0761 -5.4063 2.7406 C 0 0 0 0 0 0 -2.3453 -5.9501 2.4512 C 0 0 0 0 0 0 -2.6296 -7.2911 2.7745 C 0 0 0 0 0 0 -1.6461 -8.0922 3.3864 C 0 0 0 0 0 0 -0.3774 -7.5524 3.6736 C 0 0 0 0 0 0 -0.0920 -6.2116 3.3505 C 0 0 0 0 0 0 -14.0217 -2.9351 -1.2114 H 0 0 0 0 0 0 -13.6310 -4.0669 -2.5067 H 0 0 0 0 0 0 -15.0224 -4.3634 -1.4664 H 0 0 0 0 0 0 -13.1118 -5.8428 -0.7959 H 0 0 0 0 0 0 -13.5015 -4.7135 0.4968 H 0 0 0 0 0 0 -8.5345 -5.4893 1.4641 H 0 0 0 0 0 0 -6.3127 -4.4648 1.2295 H 0 0 0 0 0 0 -7.9297 -1.6720 -1.6640 H 0 0 0 0 0 0 -10.1209 -2.6988 -1.4327 H 0 0 0 0 0 0 -4.9855 -2.7519 0.4094 H 0 0 0 0 0 0 -3.6014 -0.3203 -0.4340 H 0 0 0 0 0 0 -3.1560 -1.0165 -1.9799 H 0 0 0 0 0 0 -0.1457 1.9727 -1.3452 H 0 0 0 0 0 0 2.0472 3.0952 -1.0485 H 0 0 0 0 0 0 3.8999 1.9272 0.1366 H 0 0 0 0 0 0 3.5534 -0.3718 1.0219 H 0 0 0 0 0 0 -0.8279 -4.3661 0.2393 H 0 0 0 0 0 0 0.7307 -4.4105 0.9079 H 0 0 0 0 0 0 -0.0535 -3.5673 3.1089 H 0 0 0 0 0 0 -1.6753 -3.3747 2.5004 H 0 0 0 0 0 0 -3.1035 -5.3435 1.9783 H 0 0 0 0 0 0 -3.6017 -7.7072 2.5524 H 0 0 0 0 0 0 -1.8637 -9.1211 3.6341 H 0 0 0 0 0 0 0.3784 -8.1670 4.1408 H 0 0 0 0 0 0 0.8855 -5.8050 3.5698 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 39 1 0 0 0 2 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 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 15 1 0 0 0 15 16 1 0 0 0 15 46 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 27 28 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC02971124 > 5.49708 > 9.80096e-05 > 1 $$$$ ZINC02971395 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -2.1309 4.7694 -1.0747 C 0 0 0 0 0 0 -2.8456 5.3388 -2.3070 C 0 0 0 0 0 0 -2.0785 5.1238 -3.5361 N 0 0 0 0 0 0 -2.2888 3.8039 -4.1363 C 0 0 0 0 0 0 -1.0157 2.9442 -4.0938 C 0 0 0 0 0 0 -1.2858 1.4765 -4.4823 C 0 0 0 0 0 0 -0.0759 0.6290 -4.3464 N 0 0 0 0 0 0 0.6994 0.4355 -5.4488 C 0 0 0 0 0 0 0.4785 0.9596 -6.5444 O 0 0 0 0 0 0 1.8726 -0.4842 -5.2843 C 0 0 0 0 0 0 2.7232 -0.7963 -6.3673 C 0 0 0 0 0 0 3.8136 -1.6675 -6.1780 C 0 0 0 0 0 0 4.0533 -2.2259 -4.9077 C 0 0 0 0 0 0 3.2050 -1.9133 -3.8276 C 0 0 0 0 0 0 2.1120 -1.0418 -4.0112 C 0 0 0 0 0 0 1.2885 -0.7401 -2.9233 N 0 0 0 0 0 0 0.2690 0.0494 -3.0861 C 0 0 0 0 0 0 -0.8268 0.5422 -1.7032 S 0 0 0 0 0 0 0.0207 -0.1953 -0.2740 C 0 0 0 0 0 0 -0.4958 0.3415 1.0573 C 0 0 0 0 0 0 -0.7281 -0.4451 1.9712 O 0 0 0 0 0 0 -0.6323 1.6781 1.1410 N 0 0 0 0 0 0 -1.0990 2.4784 2.2181 C 0 0 0 0 0 0 -0.8330 3.8606 2.1562 C 0 0 0 0 0 0 -1.2842 4.7246 3.1716 C 0 0 0 0 0 0 -2.0194 4.2305 4.2743 C 0 0 0 0 0 0 -2.2892 2.8428 4.3262 C 0 0 0 0 0 0 -1.8392 1.9755 3.3124 C 0 0 0 0 0 0 -2.4564 5.0659 5.2527 N 0 0 0 0 0 0 -3.4629 4.6743 6.2370 C 0 0 0 0 0 0 -1.9517 6.4270 5.4189 C 0 0 0 0 0 0 -1.2598 6.0708 -4.0753 C 0 0 0 0 0 0 -0.8673 6.0108 -5.4355 C 0 0 0 0 0 0 -0.0178 6.9868 -5.9919 C 0 0 0 0 0 0 0.4571 8.0454 -5.1979 C 0 0 0 0 0 0 0.0791 8.1227 -3.8459 C 0 0 0 0 0 0 -0.7703 7.1453 -3.2918 C 0 0 0 0 0 0 -2.0129 3.6887 -1.1512 H 0 0 0 0 0 0 -1.1413 5.2081 -0.9496 H 0 0 0 0 0 0 -2.7027 4.9733 -0.1690 H 0 0 0 0 0 0 -3.0482 6.4013 -2.1677 H 0 0 0 0 0 0 -3.8321 4.8821 -2.4002 H 0 0 0 0 0 0 -2.6547 3.9046 -5.1586 H 0 0 0 0 0 0 -3.0802 3.2768 -3.6016 H 0 0 0 0 0 0 -0.5897 2.9982 -3.0929 H 0 0 0 0 0 0 -0.2596 3.3617 -4.7595 H 0 0 0 0 0 0 -1.6598 1.4581 -5.5079 H 0 0 0 0 0 0 -2.1268 1.0683 -3.9228 H 0 0 0 0 0 0 2.5387 -0.3684 -7.3430 H 0 0 0 0 0 0 4.4643 -1.9069 -7.0069 H 0 0 0 0 0 0 4.8889 -2.8946 -4.7606 H 0 0 0 0 0 0 3.3967 -2.3454 -2.8558 H 0 0 0 0 0 0 -0.0955 -1.2792 -0.3082 H 0 0 0 0 0 0 1.0892 0.0145 -0.3275 H 0 0 0 0 0 0 -0.3484 2.1838 0.3170 H 0 0 0 0 0 0 -0.2773 4.2771 1.3295 H 0 0 0 0 0 0 -1.0628 5.7764 3.0797 H 0 0 0 0 0 0 -2.8405 2.4137 5.1482 H 0 0 0 0 0 0 -2.0832 0.9277 3.3975 H 0 0 0 0 0 0 -3.0220 4.0270 6.9962 H 0 0 0 0 0 0 -3.8998 5.5364 6.7425 H 0 0 0 0 0 0 -4.2834 4.1365 5.7600 H 0 0 0 0 0 0 -0.8673 6.4554 5.3032 H 0 0 0 0 0 0 -2.3957 7.0919 4.6771 H 0 0 0 0 0 0 -2.1756 6.8293 6.4077 H 0 0 0 0 0 0 -1.2127 5.2195 -6.0819 H 0 0 0 0 0 0 0.2674 6.9205 -7.0316 H 0 0 0 0 0 0 1.1089 8.7944 -5.6245 H 0 0 0 0 0 0 0.4424 8.9318 -3.2295 H 0 0 0 0 0 0 -1.0256 7.2343 -2.2478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 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 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 70 1 0 0 0 M END > ZINC02971395 > 0.85609 > 7.55868e-05 > 1 $$$$ ZINC02971484 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.3077 10.5989 5.4573 C 0 0 0 0 0 0 5.4464 9.4032 5.0468 C 0 0 0 0 0 0 5.9893 8.2356 5.6450 O 0 0 0 0 0 0 5.3567 7.0321 5.4218 C 0 0 0 0 0 0 5.9047 5.8975 6.0502 C 0 0 0 0 0 0 5.3262 4.6253 5.8806 C 0 0 0 0 0 0 4.1732 4.4677 5.0774 C 0 0 0 0 0 0 3.6294 5.5990 4.4359 C 0 0 0 0 0 0 4.2093 6.8706 4.6075 C 0 0 0 0 0 0 3.5571 3.2089 4.8434 N 0 0 0 0 0 0 3.4916 2.1536 5.6806 C 0 0 0 0 0 0 4.0088 2.1351 6.7951 O 0 0 0 0 0 0 2.7417 0.8958 5.2220 C 0 0 0 0 0 0 1.7240 1.0711 3.7238 S 0 0 0 0 0 0 0.3964 2.1905 4.3084 C 0 0 0 0 0 0 0.1191 2.4165 5.5571 N 0 0 0 0 0 0 -0.9389 3.2746 5.8828 C 0 0 0 0 0 0 -1.2239 3.5305 7.2392 C 0 0 0 0 0 0 -2.2882 4.3827 7.5929 C 0 0 0 0 0 0 -3.0752 4.9844 6.5918 C 0 0 0 0 0 0 -2.7956 4.7352 5.2340 C 0 0 0 0 0 0 -1.7281 3.8822 4.8804 C 0 0 0 0 0 0 -1.3890 3.6027 3.4477 C 0 0 0 0 0 0 -2.0561 4.0880 2.5270 O 0 0 0 0 0 0 -0.3127 2.8048 3.2442 N 0 0 0 0 0 0 0.0599 2.6714 1.8778 N 0 0 0 0 0 0 1.0668 3.3967 1.3635 C 0 0 0 0 0 0 1.9506 3.8810 2.0710 O 0 0 0 0 0 0 1.1039 3.6096 -0.1564 C 0 0 0 0 0 0 -0.0548 2.9352 -0.8825 C 0 0 0 0 0 0 0.1273 1.6768 -1.4957 C 0 0 0 0 0 0 -0.9501 1.0450 -2.1462 C 0 0 0 0 0 0 -2.2124 1.6674 -2.1875 C 0 0 0 0 0 0 -2.3972 2.9244 -1.5807 C 0 0 0 0 0 0 -1.3209 3.5594 -0.9324 C 0 0 0 0 0 0 5.9284 11.5225 5.0203 H 0 0 0 0 0 0 6.3165 10.7181 6.5408 H 0 0 0 0 0 0 7.3381 10.4682 5.1264 H 0 0 0 0 0 0 5.4447 9.3085 3.9598 H 0 0 0 0 0 0 4.4191 9.5596 5.3797 H 0 0 0 0 0 0 6.7822 6.0050 6.6704 H 0 0 0 0 0 0 5.7852 3.7804 6.3720 H 0 0 0 0 0 0 2.7531 5.5069 3.8122 H 0 0 0 0 0 0 3.7522 7.7064 4.1014 H 0 0 0 0 0 0 3.0377 3.1381 3.9776 H 0 0 0 0 0 0 2.1147 0.5425 6.0412 H 0 0 0 0 0 0 3.4815 0.1166 5.0416 H 0 0 0 0 0 0 -0.6243 3.0736 8.0140 H 0 0 0 0 0 0 -2.4995 4.5749 8.6348 H 0 0 0 0 0 0 -3.8908 5.6386 6.8650 H 0 0 0 0 0 0 -3.3969 5.2005 4.4654 H 0 0 0 0 0 0 -0.7385 2.4169 1.3103 H 0 0 0 0 0 0 2.0540 3.2371 -0.5403 H 0 0 0 0 0 0 1.0844 4.6809 -0.3591 H 0 0 0 0 0 0 1.0912 1.1882 -1.4695 H 0 0 0 0 0 0 -0.8085 0.0820 -2.6158 H 0 0 0 0 0 0 -3.0388 1.1824 -2.6871 H 0 0 0 0 0 0 -3.3657 3.4031 -1.6121 H 0 0 0 0 0 0 -1.4777 4.5219 -0.4640 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 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 13 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 15 25 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 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 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC02971484 > -26.7821 > 0.000117063 > 1 $$$$ ZINC02971548 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.8597 -5.4360 -0.4551 C 0 0 0 0 0 0 -0.3980 -4.5995 -0.2471 C 0 0 0 0 0 0 -1.4707 -5.1774 -0.0827 O 0 0 0 0 0 0 -0.2557 -3.1146 -0.2553 C 0 0 0 0 0 0 0.9999 -2.4806 -0.3950 C 0 0 0 0 0 0 1.0964 -1.0754 -0.3987 C 0 0 0 0 0 0 -0.0606 -0.2694 -0.2610 C 0 0 0 0 0 0 -1.3158 -0.9031 -0.1149 C 0 0 0 0 0 0 -1.4078 -2.3110 -0.1156 C 0 0 0 0 0 0 -2.5842 -0.0796 0.0265 C 0 0 0 0 0 0 -3.2633 0.2691 -1.6182 S 0 0 0 0 0 0 -4.7240 1.2856 -1.1910 C 0 0 0 0 0 0 -5.0419 1.6514 0.0159 N 0 0 0 0 0 0 -6.1519 2.4834 0.2122 C 0 0 0 0 0 0 -6.5091 2.8567 1.5239 C 0 0 0 0 0 0 -7.6143 3.7013 1.7467 C 0 0 0 0 0 0 -8.3694 4.1795 0.6583 C 0 0 0 0 0 0 -8.0188 3.8116 -0.6553 C 0 0 0 0 0 0 -6.9120 2.9643 -0.8778 C 0 0 0 0 0 0 -6.5108 2.5455 -2.2602 C 0 0 0 0 0 0 -7.0992 2.9857 -3.2541 O 0 0 0 0 0 0 -5.4730 1.6768 -2.3311 N 0 0 0 0 0 0 -5.1942 1.1919 -3.6390 N 0 0 0 0 0 0 -5.6790 0.0134 -4.0569 C 0 0 0 0 0 0 -6.2294 -0.7831 -3.2986 O 0 0 0 0 0 0 -5.5041 -0.3162 -5.5393 C 0 0 0 0 0 0 -5.2048 -1.8053 -5.7836 C 0 0 0 0 0 0 -4.9468 -2.0915 -7.2316 C 0 0 0 0 0 0 -5.8790 -2.4763 -8.1611 C 0 0 0 0 0 0 -5.2535 -2.6342 -9.3873 N 0 0 0 0 0 0 -5.7355 -2.9174 -10.2271 H 0 0 0 0 0 0 -3.9056 -2.3585 -9.2875 C 0 0 0 0 0 0 -3.6867 -2.0122 -7.9221 C 0 0 0 0 0 0 -2.3651 -1.6791 -7.5431 C 0 0 0 0 0 0 -1.3114 -1.6895 -8.4810 C 0 0 0 0 0 0 -1.5586 -2.0352 -9.8238 C 0 0 0 0 0 0 -2.8632 -2.3722 -10.2307 C 0 0 0 0 0 0 -0.0367 1.1098 -0.2641 O 0 0 0 0 0 0 1.2121 1.7643 -0.4330 C 0 0 0 0 0 0 1.5726 -5.2558 0.3486 H 0 0 0 0 0 0 0.6067 -6.4961 -0.4588 H 0 0 0 0 0 0 1.3250 -5.1911 -1.4093 H 0 0 0 0 0 0 1.9073 -3.0559 -0.5022 H 0 0 0 0 0 0 2.0769 -0.6393 -0.5107 H 0 0 0 0 0 0 -2.3774 -2.7799 -0.0130 H 0 0 0 0 0 0 -3.3230 -0.6226 0.6169 H 0 0 0 0 0 0 -2.3808 0.8540 0.5522 H 0 0 0 0 0 0 -5.9347 2.4951 2.3647 H 0 0 0 0 0 0 -7.8827 3.9816 2.7548 H 0 0 0 0 0 0 -9.2178 4.8263 0.8301 H 0 0 0 0 0 0 -8.5998 4.1756 -1.4913 H 0 0 0 0 0 0 -4.8702 1.9277 -4.2459 H 0 0 0 0 0 0 -6.4138 -0.0261 -6.0658 H 0 0 0 0 0 0 -4.6943 0.2876 -5.9505 H 0 0 0 0 0 0 -4.3441 -2.1103 -5.1863 H 0 0 0 0 0 0 -6.0390 -2.4114 -5.4265 H 0 0 0 0 0 0 -6.9404 -2.6492 -8.0413 H 0 0 0 0 0 0 -2.1663 -1.4169 -6.5154 H 0 0 0 0 0 0 -0.3088 -1.4332 -8.1679 H 0 0 0 0 0 0 -0.7478 -2.0430 -10.5390 H 0 0 0 0 0 0 -3.0583 -2.6389 -11.2579 H 0 0 0 0 0 0 1.0563 2.8430 -0.4221 H 0 0 0 0 0 0 1.9014 1.5233 0.3773 H 0 0 0 0 0 0 1.6709 1.5077 -1.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 22 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 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 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 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC02971548 > -9.93765 > 0.000131533 > 1 $$$$ ZINC02972342 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.4600 10.9554 0.5217 C 0 0 0 0 0 0 5.0237 11.1526 0.3180 N 0 0 0 0 0 0 4.1662 10.0554 0.4096 C 0 0 0 0 0 0 4.5226 8.7559 0.4228 C 0 0 0 0 0 0 3.6015 7.6180 0.5712 C 0 0 0 0 0 0 3.8696 6.3821 0.0549 N 0 3 0 0 0 0 2.8354 5.5686 0.3006 C 0 0 0 0 0 0 2.7214 4.1866 -0.0254 C 0 0 0 0 0 0 1.5865 3.4123 0.2983 C 0 0 0 0 0 0 0.5003 4.0272 0.9510 C 0 0 0 0 0 0 0.5573 5.3874 1.3000 C 0 0 0 0 0 0 1.7044 6.1388 0.9862 C 0 0 0 0 0 0 2.0479 7.8453 1.3568 S 0 0 0 0 0 0 1.5477 1.9778 -0.0311 C 0 0 0 0 0 0 0.4338 1.4161 -0.6944 C 0 0 0 0 0 0 0.3998 0.0437 -1.0111 C 0 0 0 0 0 0 1.4826 -0.7855 -0.6640 C 0 0 0 0 0 0 2.5968 -0.2396 -0.0003 C 0 0 0 0 0 0 2.6271 1.1333 0.3125 C 0 0 0 0 0 0 5.0615 5.9068 -0.6743 C 0 0 0 0 0 0 6.2427 5.4522 0.2136 C 0 0 0 0 0 0 5.9379 4.7031 1.5329 C 0 0 0 0 0 0 5.4559 5.7629 2.9349 S 0 0 0 0 0 0 5.9706 7.0820 2.5514 O 0 0 0 0 0 0 3.9909 5.6709 2.9119 O 0 0 0 0 0 0 4.5653 12.4169 0.1306 C 0 0 0 0 0 0 3.4084 12.8860 0.7978 C 0 0 0 0 0 0 2.9510 14.2048 0.6071 C 0 0 0 0 0 0 3.6473 15.0760 -0.2509 C 0 0 0 0 0 0 4.8052 14.6269 -0.9122 C 0 0 0 0 0 0 5.2623 13.3086 -0.7182 C 0 0 0 0 0 0 6.9253 10.5562 -0.3797 H 0 0 0 0 0 0 6.9656 11.8853 0.7854 H 0 0 0 0 0 0 6.6448 10.2578 1.3409 H 0 0 0 0 0 0 3.1225 10.3235 0.4721 H 0 0 0 0 0 0 5.5671 8.4885 0.3605 H 0 0 0 0 0 0 3.5419 3.6713 -0.4968 H 0 0 0 0 0 0 -0.3629 3.4349 1.2234 H 0 0 0 0 0 0 -0.2539 5.8480 1.8446 H 0 0 0 0 0 0 -0.4015 2.0420 -0.9725 H 0 0 0 0 0 0 -0.4568 -0.3738 -1.5205 H 0 0 0 0 0 0 1.4578 -1.8393 -0.9033 H 0 0 0 0 0 0 3.4273 -0.8744 0.2747 H 0 0 0 0 0 0 3.4828 1.5368 0.8361 H 0 0 0 0 0 0 4.7784 5.1243 -1.3750 H 0 0 0 0 0 0 5.3966 6.7242 -1.3138 H 0 0 0 0 0 0 6.8852 4.8162 -0.3950 H 0 0 0 0 0 0 6.8673 6.3167 0.4416 H 0 0 0 0 0 0 5.2199 3.8926 1.4731 H 0 0 0 0 0 0 6.8683 4.2649 1.8896 H 0 0 0 0 0 0 2.8746 12.2472 1.4848 H 0 0 0 0 0 0 2.0701 14.5499 1.1283 H 0 0 0 0 0 0 3.2983 16.0886 -0.3957 H 0 0 0 0 0 0 5.3455 15.2931 -1.5687 H 0 0 0 0 0 0 6.1483 12.9812 -1.2415 H 0 0 0 0 0 0 6.1084 5.1117 4.0713 O 0 5 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 26 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 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 14 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 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 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 2 0 0 0 23 25 2 0 0 0 23 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 2 6 1 56 -1 M END > ZINC02972342 > -66.5289 > 8.6847e-05 > 1 $$$$ ZINC02974003 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.0743 1.4921 0.0025 C 0 0 0 0 0 0 4.7181 0.7799 -0.0510 C 0 0 0 0 0 0 3.5377 1.7578 0.0417 C 0 0 0 0 0 0 2.1780 1.0470 -0.0117 C 0 0 0 0 0 0 1.0013 2.0291 0.0812 C 0 0 0 0 0 0 -0.2690 1.3213 0.0269 N 0 0 0 0 0 0 -1.4621 1.9250 0.0573 C 0 0 0 0 0 0 -1.5970 3.1421 0.1635 O 0 0 0 0 0 0 -2.6497 1.0073 0.0302 C 0 0 0 0 0 0 -2.6355 -0.1853 -0.7293 C 0 0 0 0 0 0 -3.7659 -1.0249 -0.7589 C 0 0 0 0 0 0 -4.9310 -0.6790 -0.0409 C 0 0 0 0 0 0 -4.9463 0.5114 0.7159 C 0 0 0 0 0 0 -3.8175 1.3526 0.7426 C 0 0 0 0 0 0 -6.1707 -1.5690 -0.0782 C 0 0 0 0 0 0 -6.6617 -1.8698 -1.4455 N 0 0 0 0 0 0 -6.2671 -3.0314 -2.0361 C 0 0 0 0 0 0 -5.5505 -3.8744 -1.4886 O 0 0 0 0 0 0 -6.7488 -3.2671 -3.4365 C 0 0 0 0 0 0 -6.4172 -4.4439 -4.1433 C 0 0 0 0 0 0 -6.8844 -4.6307 -5.4588 C 0 0 0 0 0 0 -7.6815 -3.6422 -6.0672 C 0 0 0 0 0 0 -8.0116 -2.4687 -5.3617 C 0 0 0 0 0 0 -7.5470 -2.2769 -4.0445 C 0 0 0 0 0 0 -7.8873 -1.1060 -3.3633 N 0 0 0 0 0 0 -7.4701 -0.9212 -2.1454 C 0 0 0 0 0 0 -7.8813 0.5876 -1.1891 S 0 0 0 0 0 0 -8.7374 1.5874 -2.4365 C 0 0 0 0 0 0 -9.1147 2.9270 -1.8329 C 0 0 0 0 0 0 -10.4260 3.1550 -1.3682 C 0 0 0 0 0 0 -10.7687 4.3979 -0.7998 C 0 0 0 0 0 0 -9.8075 5.4296 -0.6842 C 0 0 0 0 0 0 -8.4936 5.1892 -1.1497 C 0 0 0 0 0 0 -8.1485 3.9475 -1.7191 C 0 0 0 0 0 0 -10.1691 6.7320 -0.0872 N 0 3 0 0 0 0 -9.3028 7.5980 -0.0164 O 0 0 0 0 0 0 -11.3201 6.8878 0.3089 O 0 5 0 0 0 0 6.1837 2.1977 -0.8217 H 0 0 0 0 0 0 6.1947 2.0446 0.9349 H 0 0 0 0 0 0 6.8932 0.7752 -0.0651 H 0 0 0 0 0 0 4.6612 0.0560 0.7631 H 0 0 0 0 0 0 4.6502 0.2075 -0.9772 H 0 0 0 0 0 0 3.6010 2.4817 -0.7723 H 0 0 0 0 0 0 3.6119 2.3299 0.9678 H 0 0 0 0 0 0 2.1173 0.3251 0.8042 H 0 0 0 0 0 0 2.1062 0.4770 -0.9393 H 0 0 0 0 0 0 1.0453 2.7521 -0.7357 H 0 0 0 0 0 0 1.0542 2.5986 1.0112 H 0 0 0 0 0 0 -0.2624 0.3147 -0.0009 H 0 0 0 0 0 0 -1.7642 -0.4617 -1.3049 H 0 0 0 0 0 0 -3.7274 -1.9362 -1.3380 H 0 0 0 0 0 0 -5.8291 0.7964 1.2703 H 0 0 0 0 0 0 -3.8450 2.2704 1.3140 H 0 0 0 0 0 0 -5.9048 -2.4846 0.4530 H 0 0 0 0 0 0 -6.9615 -1.1656 0.5536 H 0 0 0 0 0 0 -5.8045 -5.2030 -3.6770 H 0 0 0 0 0 0 -6.6307 -5.5312 -5.9997 H 0 0 0 0 0 0 -8.0406 -3.7835 -7.0763 H 0 0 0 0 0 0 -8.6237 -1.7151 -5.8361 H 0 0 0 0 0 0 -8.0853 1.7391 -3.2977 H 0 0 0 0 0 0 -9.6251 1.0602 -2.7882 H 0 0 0 0 0 0 -11.1744 2.3787 -1.4421 H 0 0 0 0 0 0 -11.7777 4.5596 -0.4478 H 0 0 0 0 0 0 -7.7417 5.9614 -1.0674 H 0 0 0 0 0 0 -7.1367 3.7801 -2.0619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 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 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 26 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 56 1 0 0 0 21 22 1 0 0 0 21 57 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 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02974003 > 15.1973 > 5.75287e-05 > 1 $$$$ ZINC02976455 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 0.7678 12.6112 0.6082 C 0 0 0 0 0 0 0.5281 11.7431 1.6906 C 0 0 0 0 0 0 0.3198 10.3692 1.4608 C 0 0 0 0 0 0 0.3496 9.8554 0.1482 C 0 0 0 0 0 0 0.5897 10.7260 -0.9350 C 0 0 0 0 0 0 0.7982 12.1036 -0.7051 C 0 0 0 0 0 0 0.6023 10.1519 -2.3207 C 0 0 0 0 0 0 0.7853 10.8965 -3.2874 O 0 0 0 0 0 0 0.3849 8.8122 -2.4227 N 0 0 0 0 0 0 0.1839 8.0043 -1.2615 C 0 0 0 0 0 0 0.1480 8.4880 -0.0551 N 0 0 0 0 0 0 -0.0234 6.2177 -1.6083 S 0 0 0 0 0 0 -0.8668 5.6530 -0.1045 C 0 0 0 0 0 0 -1.5286 4.3116 -0.3681 C 0 0 0 0 0 0 -1.1993 3.1857 0.4139 C 0 0 0 0 0 0 -1.8206 1.9474 0.1633 C 0 0 0 0 0 0 -2.7677 1.8286 -0.8731 C 0 0 0 0 0 0 -3.1046 2.9462 -1.6713 C 0 0 0 0 0 0 -2.4823 4.1871 -1.4027 C 0 0 0 0 0 0 -4.0823 2.8205 -2.7707 N 0 3 0 0 0 0 -4.7228 1.7790 -2.8653 O 0 0 0 0 0 0 -4.2058 3.7640 -3.5465 O 0 5 0 0 0 0 0.2271 8.2186 -3.7736 C 0 0 0 0 0 0 -1.2224 7.9304 -4.1603 C 0 0 0 0 0 0 -1.5592 6.6864 -4.7341 C 0 0 0 0 0 0 -2.8981 6.3868 -5.0523 C 0 0 0 0 0 0 -3.9216 7.3289 -4.7994 C 0 0 0 0 0 0 -3.5760 8.5870 -4.2614 C 0 0 0 0 0 0 -2.2377 8.8865 -3.9411 C 0 0 0 0 0 0 -5.3555 7.0279 -5.1314 C 0 0 0 0 0 0 -6.1319 7.9198 -5.4676 O 0 0 0 0 0 0 -5.7285 5.7540 -4.9571 N 0 0 0 0 0 0 -7.0715 5.2245 -5.1494 C 0 0 0 0 0 0 -7.8132 5.1727 -3.7991 C 0 0 0 0 0 0 -9.2018 4.5293 -3.9416 C 0 0 0 0 0 0 -9.1071 3.1305 -4.5711 C 0 0 0 0 0 0 -8.3789 3.1830 -5.9232 C 0 0 0 0 0 0 -6.9879 3.8214 -5.7814 C 0 0 0 0 0 0 0.9268 13.6656 0.7837 H 0 0 0 0 0 0 0.5040 12.1309 2.6986 H 0 0 0 0 0 0 0.1379 9.7098 2.2973 H 0 0 0 0 0 0 0.9790 12.7714 -1.5362 H 0 0 0 0 0 0 -1.6375 6.3716 0.1782 H 0 0 0 0 0 0 -0.1528 5.5966 0.7178 H 0 0 0 0 0 0 -0.4712 3.2648 1.2092 H 0 0 0 0 0 0 -1.5684 1.0854 0.7646 H 0 0 0 0 0 0 -3.2337 0.8715 -1.0603 H 0 0 0 0 0 0 -2.7329 5.0510 -2.0035 H 0 0 0 0 0 0 0.6247 8.8701 -4.5534 H 0 0 0 0 0 0 0.8437 7.3256 -3.8766 H 0 0 0 0 0 0 -0.7929 5.9485 -4.9237 H 0 0 0 0 0 0 -3.1313 5.4294 -5.4957 H 0 0 0 0 0 0 -4.3465 9.3267 -4.0916 H 0 0 0 0 0 0 -2.0021 9.8575 -3.5297 H 0 0 0 0 0 0 -5.0282 5.1147 -4.6025 H 0 0 0 0 0 0 -7.6273 5.8727 -5.8312 H 0 0 0 0 0 0 -7.2264 4.6057 -3.0748 H 0 0 0 0 0 0 -7.9169 6.1800 -3.3928 H 0 0 0 0 0 0 -9.8364 5.1668 -4.5589 H 0 0 0 0 0 0 -9.6846 4.4673 -2.9657 H 0 0 0 0 0 0 -10.1059 2.7121 -4.7016 H 0 0 0 0 0 0 -8.5773 2.4579 -3.8946 H 0 0 0 0 0 0 -8.9724 3.7554 -6.6376 H 0 0 0 0 0 0 -8.2858 2.1776 -6.3352 H 0 0 0 0 0 0 -6.5106 3.8805 -6.7605 H 0 0 0 0 0 0 -6.3598 3.1715 -5.1701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 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 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 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 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 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 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02976455 > 15.7642 > 8.81244e-05 > 1 $$$$ ZINC03000786 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.9340 7.4948 -0.1961 C 0 0 0 0 0 0 1.3257 6.0308 -0.4299 C 0 0 0 0 0 0 0.7131 5.0826 0.6118 C 0 0 0 0 0 0 1.1024 3.6179 0.3814 C 0 0 0 0 0 0 0.4897 2.8285 1.3902 O 0 0 0 0 0 0 0.6984 1.4669 1.3734 C 0 0 0 0 0 0 0.0674 0.7130 2.3811 C 0 0 0 0 0 0 0.2214 -0.6849 2.4457 C 0 0 0 0 0 0 1.0148 -1.3596 1.4884 C 0 0 0 0 0 0 1.6555 -0.6064 0.4829 C 0 0 0 0 0 0 1.4993 0.7918 0.4205 C 0 0 0 0 0 0 1.2364 -2.7636 1.4862 N 0 0 0 0 0 0 0.6009 -3.7458 2.1496 C 0 0 0 0 0 0 -0.3442 -3.5742 2.9144 O 0 0 0 0 0 0 1.1064 -5.1690 1.9097 C 0 0 0 0 0 0 2.3870 -5.3204 0.6146 S 0 0 0 0 0 0 2.6523 -7.0623 0.6913 C 0 0 0 0 0 0 2.0371 -7.9094 1.5255 N 0 0 0 0 0 0 2.5501 -9.1720 1.2470 N 0 0 0 0 0 0 3.4405 -8.9955 0.2611 C 0 0 0 0 0 0 3.5215 -7.7067 -0.0992 N 0 0 0 0 0 0 4.3556 -7.1506 -1.0882 C 0 0 0 0 0 0 3.8816 -7.0050 -2.4086 C 0 0 0 0 0 0 4.7235 -6.4651 -3.4002 C 0 0 0 0 0 0 6.0367 -6.0727 -3.0738 C 0 0 0 0 0 0 6.5092 -6.2178 -1.7546 C 0 0 0 0 0 0 5.6692 -6.7551 -0.7603 C 0 0 0 0 0 0 4.2581 -10.1000 -0.3499 C 0 0 1 0 0 0 4.3118 -9.9236 -1.4249 H 0 0 0 0 0 0 5.6739 -10.1266 0.2104 C 0 0 0 0 0 0 5.8927 -10.2763 1.5983 C 0 0 0 0 0 0 7.2031 -10.2844 2.1144 C 0 0 0 0 0 0 8.3031 -10.1478 1.2462 C 0 0 0 0 0 0 8.0926 -10.0067 -0.1387 C 0 0 0 0 0 0 6.7824 -9.9989 -0.6555 C 0 0 0 0 0 0 3.6192 -11.3460 -0.1883 O 0 0 0 0 0 0 -0.1473 7.6277 -0.2462 H 0 0 0 0 0 0 1.2688 7.8424 0.7819 H 0 0 0 0 0 0 1.3825 8.1434 -0.9493 H 0 0 0 0 0 0 2.4128 5.9423 -0.4108 H 0 0 0 0 0 0 1.0095 5.7296 -1.4296 H 0 0 0 0 0 0 -0.3740 5.1697 0.5935 H 0 0 0 0 0 0 1.0285 5.3824 1.6119 H 0 0 0 0 0 0 2.1875 3.5120 0.4264 H 0 0 0 0 0 0 0.7660 3.2966 -0.6058 H 0 0 0 0 0 0 -0.5431 1.2151 3.1170 H 0 0 0 0 0 0 -0.2764 -1.2123 3.2450 H 0 0 0 0 0 0 2.2721 -1.0954 -0.2568 H 0 0 0 0 0 0 2.0058 1.3238 -0.3694 H 0 0 0 0 0 0 1.9558 -3.1026 0.8639 H 0 0 0 0 0 0 1.5000 -5.5517 2.8520 H 0 0 0 0 0 0 0.2528 -5.7937 1.6440 H 0 0 0 0 0 0 2.8749 -7.3042 -2.6648 H 0 0 0 0 0 0 4.3620 -6.3515 -4.4124 H 0 0 0 0 0 0 6.6822 -5.6591 -3.8360 H 0 0 0 0 0 0 7.5171 -5.9187 -1.5046 H 0 0 0 0 0 0 6.0399 -6.8719 0.2488 H 0 0 0 0 0 0 5.0542 -10.3819 2.2725 H 0 0 0 0 0 0 7.3641 -10.3984 3.1769 H 0 0 0 0 0 0 9.3083 -10.1573 1.6425 H 0 0 0 0 0 0 8.9372 -9.9080 -0.8056 H 0 0 0 0 0 0 6.6329 -9.8907 -1.7203 H 0 0 0 0 0 0 3.2202 -11.3201 0.6716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 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 51 1 0 0 0 15 52 1 0 0 0 16 17 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 20 28 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 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 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03000786 > 28_R_36_20_30_29 > 16.9293 > 7.21736e-05 > 1 > 28_R_36_20_30_29 $$$$ ZINC03000787 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.3026 7.2669 -0.3203 C 0 0 0 0 0 0 0.2449 5.8686 -0.6311 C 0 0 0 0 0 0 0.2944 4.9651 0.6102 C 0 0 0 0 0 0 0.8412 3.5662 0.3035 C 0 0 0 0 0 0 0.8464 2.8144 1.5081 O 0 0 0 0 0 0 1.2955 1.5127 1.4658 C 0 0 0 0 0 0 1.2772 0.7926 2.6753 C 0 0 0 0 0 0 1.7166 -0.5437 2.7313 C 0 0 0 0 0 0 2.1824 -1.1903 1.5624 C 0 0 0 0 0 0 2.2106 -0.4691 0.3509 C 0 0 0 0 0 0 1.7700 0.8675 0.2980 C 0 0 0 0 0 0 2.6573 -2.5296 1.5302 N 0 0 0 0 0 0 2.5395 -3.5163 2.4365 C 0 0 0 0 0 0 1.9551 -3.4112 3.5113 O 0 0 0 0 0 0 3.1792 -4.8568 2.0729 C 0 0 0 0 0 0 3.8691 -4.9450 0.3828 S 0 0 0 0 0 0 4.4424 -6.6126 0.4061 C 0 0 0 0 0 0 4.3915 -7.4407 1.4566 N 0 0 0 0 0 0 4.9439 -8.6443 1.0312 N 0 0 0 0 0 0 5.2911 -8.4548 -0.2493 C 0 0 0 0 0 0 4.9947 -7.2127 -0.6572 N 0 0 0 0 0 0 5.2050 -6.6648 -1.9374 C 0 0 0 0 0 0 4.2200 -6.8115 -2.9361 C 0 0 0 0 0 0 4.4400 -6.2813 -4.2219 C 0 0 0 0 0 0 5.6408 -5.6027 -4.5087 C 0 0 0 0 0 0 6.6233 -5.4540 -3.5099 C 0 0 0 0 0 0 6.4072 -5.9851 -2.2235 C 0 0 0 0 0 0 5.9154 -9.5079 -1.1227 C 0 0 2 0 0 0 6.6830 -9.0283 -1.7315 H 0 0 0 0 0 0 4.8901 -10.1490 -2.0484 C 0 0 0 0 0 0 3.7509 -10.7949 -1.5177 C 0 0 0 0 0 0 2.7966 -11.3726 -2.3773 C 0 0 0 0 0 0 2.9771 -11.3126 -3.7723 C 0 0 0 0 0 0 4.1140 -10.6777 -4.3077 C 0 0 0 0 0 0 5.0690 -10.1000 -3.4485 C 0 0 0 0 0 0 6.5806 -10.4765 -0.3443 O 0 0 0 0 0 0 -1.3185 7.2154 0.0728 H 0 0 0 0 0 0 0.3161 7.7788 0.4176 H 0 0 0 0 0 0 -0.3261 7.8847 -1.2185 H 0 0 0 0 0 0 1.2450 5.9608 -1.0568 H 0 0 0 0 0 0 -0.3748 5.4025 -1.3984 H 0 0 0 0 0 0 -0.7051 4.8717 1.0367 H 0 0 0 0 0 0 0.9139 5.4297 1.3783 H 0 0 0 0 0 0 1.8533 3.6442 -0.0969 H 0 0 0 0 0 0 0.2123 3.0786 -0.4432 H 0 0 0 0 0 0 0.9219 1.2734 3.5748 H 0 0 0 0 0 0 1.6908 -1.0455 3.6864 H 0 0 0 0 0 0 2.5674 -0.9365 -0.5551 H 0 0 0 0 0 0 1.8067 1.3762 -0.6526 H 0 0 0 0 0 0 3.1268 -2.8184 0.6842 H 0 0 0 0 0 0 3.9691 -5.0634 2.7959 H 0 0 0 0 0 0 2.4258 -5.6363 2.1930 H 0 0 0 0 0 0 3.3000 -7.3387 -2.7239 H 0 0 0 0 0 0 3.6872 -6.3972 -4.9886 H 0 0 0 0 0 0 5.8080 -5.1952 -5.4960 H 0 0 0 0 0 0 7.5432 -4.9317 -3.7311 H 0 0 0 0 0 0 7.1645 -5.8679 -1.4610 H 0 0 0 0 0 0 3.6040 -10.8457 -0.4478 H 0 0 0 0 0 0 1.9268 -11.8645 -1.9656 H 0 0 0 0 0 0 2.2460 -11.7587 -4.4313 H 0 0 0 0 0 0 4.2554 -10.6368 -5.3782 H 0 0 0 0 0 0 5.9380 -9.6157 -3.8706 H 0 0 0 0 0 0 6.0428 -10.5990 0.4271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 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 51 1 0 0 0 15 52 1 0 0 0 16 17 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 20 28 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 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 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03000787 > 28_S_36_20_30_29 > 16.9268 > 8.59001e-05 > 1 > 28_S_36_20_30_29 $$$$ ZINC03019721 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 3.1979 7.7164 -1.7465 C 0 0 0 0 0 0 2.2051 6.7154 -1.9135 O 0 0 0 0 0 0 1.8591 5.9541 -0.8185 C 0 0 0 0 0 0 0.8795 4.9610 -1.0160 C 0 0 0 0 0 0 0.4635 4.1354 0.0459 C 0 0 0 0 0 0 1.0284 4.2922 1.3286 C 0 0 0 0 0 0 2.0070 5.2842 1.5366 C 0 0 0 0 0 0 2.4217 6.1101 0.4730 C 0 0 0 0 0 0 0.5877 3.4050 2.4756 C 0 0 0 0 0 0 0.5780 1.9989 2.1137 N 0 0 0 0 0 0 0.2735 0.9267 2.8770 C 0 0 0 0 0 0 -0.1129 1.1132 4.2244 C 0 0 0 0 0 0 -0.4293 0.0146 5.0468 C 0 0 0 0 0 0 -0.3685 -1.3041 4.5409 C 0 0 0 0 0 0 0.0097 -1.4951 3.1947 C 0 0 0 0 0 0 0.3335 -0.4011 2.3667 C 0 0 0 0 0 0 0.8619 -0.7886 0.6786 S 0 0 0 0 0 0 0.6093 0.3579 -0.2085 O 0 0 0 0 0 0 0.4238 -2.1434 0.3099 O 0 0 0 0 0 0 2.5811 -0.8655 0.8017 N 0 0 0 0 0 0 3.3206 -1.5038 1.7256 C 0 0 0 0 0 0 2.9840 -2.8007 2.1662 C 0 0 0 0 0 0 3.7659 -3.4392 3.1456 C 0 0 0 0 0 0 4.8940 -2.7925 3.6853 C 0 0 0 0 0 0 5.2535 -1.4956 3.2422 C 0 0 0 0 0 0 4.4600 -0.8670 2.2607 C 0 0 0 0 0 0 6.3399 -0.7893 3.7111 O 0 0 0 0 0 0 7.1713 -1.4061 4.6833 C 0 0 0 0 0 0 -0.6787 -2.4934 5.3837 C 0 0 0 0 0 0 -0.5684 -3.6537 4.9873 O 0 0 0 0 0 0 -1.0915 -2.1649 6.6186 O 0 0 0 0 0 0 -1.4148 -3.1941 7.5415 C 0 0 0 0 0 0 -1.9326 -2.6496 8.8610 C 0 0 0 0 0 0 -2.7086 -1.4697 8.8973 C 0 0 0 0 0 0 -3.2015 -0.9813 10.1236 C 0 0 0 0 0 0 -2.9272 -1.6745 11.3184 C 0 0 0 0 0 0 -2.1632 -2.8574 11.2847 C 0 0 0 0 0 0 -1.6699 -3.3466 10.0598 C 0 0 0 0 0 0 -0.9432 -4.4890 10.0412 F 0 0 0 0 0 0 2.8864 8.4694 -1.0214 H 0 0 0 0 0 0 4.1502 7.2852 -1.4350 H 0 0 0 0 0 0 3.3611 8.2229 -2.6977 H 0 0 0 0 0 0 0.4432 4.8315 -1.9956 H 0 0 0 0 0 0 -0.2906 3.3814 -0.1304 H 0 0 0 0 0 0 2.4483 5.4147 2.5138 H 0 0 0 0 0 0 3.1746 6.8560 0.6742 H 0 0 0 0 0 0 -0.4133 3.7098 2.7850 H 0 0 0 0 0 0 1.2505 3.5538 3.3294 H 0 0 0 0 0 0 0.7059 1.8219 1.1175 H 0 0 0 0 0 0 -0.1705 2.1031 4.6513 H 0 0 0 0 0 0 -0.7129 0.2009 6.0729 H 0 0 0 0 0 0 0.0662 -2.4937 2.7852 H 0 0 0 0 0 0 3.0140 -0.0587 0.3826 H 0 0 0 0 0 0 2.1322 -3.3216 1.7528 H 0 0 0 0 0 0 3.5001 -4.4316 3.4796 H 0 0 0 0 0 0 5.4689 -3.3155 4.4342 H 0 0 0 0 0 0 4.7362 0.1239 1.9313 H 0 0 0 0 0 0 6.6204 -1.6220 5.5997 H 0 0 0 0 0 0 7.6155 -2.3266 4.3021 H 0 0 0 0 0 0 7.9861 -0.7296 4.9409 H 0 0 0 0 0 0 -2.1765 -3.8487 7.1153 H 0 0 0 0 0 0 -0.5285 -3.8041 7.7227 H 0 0 0 0 0 0 -2.9280 -0.9363 7.9836 H 0 0 0 0 0 0 -3.7923 -0.0763 10.1470 H 0 0 0 0 0 0 -3.3052 -1.3023 12.2599 H 0 0 0 0 0 0 -1.9543 -3.3958 12.1974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 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 27 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 M END > ZINC03019721 > 31.8279 > 9.47168e-05 > 1 $$$$ ZINC03021100 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.5407 10.4081 4.0860 C 0 0 0 0 0 0 -2.3008 11.0672 2.9252 C 0 0 0 0 0 0 -1.3983 12.0133 2.1196 C 0 0 0 0 0 0 -2.9572 10.0272 2.0284 C 0 0 0 0 0 0 -4.3604 9.9925 1.8906 C 0 0 0 0 0 0 -4.9729 9.0336 1.0604 C 0 0 0 0 0 0 -4.1869 8.0955 0.3497 C 0 0 0 0 0 0 -2.7851 8.1231 0.5024 C 0 0 0 0 0 0 -2.1747 9.0858 1.3279 C 0 0 0 0 0 0 -4.7318 7.0893 -0.4923 N 0 0 0 0 0 0 -5.9249 7.0564 -1.1135 C 0 0 0 0 0 0 -6.7681 7.9492 -1.0497 O 0 0 0 0 0 0 -6.2096 5.8389 -1.9892 C 0 0 0 0 0 0 -5.8740 4.2542 -1.1729 S 0 0 0 0 0 0 -4.9342 3.3810 -2.3814 C 0 0 0 0 0 0 -3.5295 3.2171 -2.3068 C 0 0 0 0 0 0 -2.9157 2.4674 -3.3310 C 0 0 0 0 0 0 -3.7089 1.9162 -4.3531 C 0 0 0 0 0 0 -5.0946 2.1462 -4.3263 C 0 0 0 0 0 0 -5.6984 2.8652 -3.3632 N 0 0 0 0 0 0 -2.6959 3.8576 -1.2370 C 0 0 0 0 0 0 -2.8318 5.0494 -0.9744 O 0 0 0 0 0 0 -1.8440 3.0363 -0.6068 N 0 0 0 0 0 0 -0.8570 3.3441 0.4302 C 0 0 0 0 0 0 0.1923 2.2424 0.5113 C 0 0 0 0 0 0 0.7518 1.6851 -0.6617 C 0 0 0 0 0 0 1.7184 0.6645 -0.5733 C 0 0 0 0 0 0 2.1346 0.1959 0.6873 C 0 0 0 0 0 0 1.5881 0.7520 1.8594 C 0 0 0 0 0 0 0.6221 1.7733 1.7715 C 0 0 0 0 0 0 -0.1943 4.7211 0.3682 C 0 0 0 0 0 0 0.3553 5.2101 -0.8386 C 0 0 0 0 0 0 0.9827 6.4706 -0.8771 C 0 0 0 0 0 0 1.0773 7.2462 0.2938 C 0 0 0 0 0 0 0.5433 6.7609 1.5025 C 0 0 0 0 0 0 -0.0922 5.5047 1.5386 C 0 0 0 0 0 0 -0.7188 9.7869 3.7299 H 0 0 0 0 0 0 -1.1221 11.1579 4.7577 H 0 0 0 0 0 0 -2.2049 9.7737 4.6739 H 0 0 0 0 0 0 -3.0940 11.6748 3.3636 H 0 0 0 0 0 0 -0.5694 11.4810 1.6528 H 0 0 0 0 0 0 -1.9626 12.5063 1.3272 H 0 0 0 0 0 0 -0.9762 12.7913 2.7558 H 0 0 0 0 0 0 -4.9803 10.7002 2.4208 H 0 0 0 0 0 0 -6.0501 9.0306 0.9888 H 0 0 0 0 0 0 -2.1620 7.4096 -0.0189 H 0 0 0 0 0 0 -1.0996 9.0965 1.4197 H 0 0 0 0 0 0 -4.1083 6.3091 -0.6907 H 0 0 0 0 0 0 -5.6012 5.9165 -2.8903 H 0 0 0 0 0 0 -7.2507 5.8505 -2.3122 H 0 0 0 0 0 0 -1.8450 2.3226 -3.3438 H 0 0 0 0 0 0 -3.2672 1.3379 -5.1518 H 0 0 0 0 0 0 -5.7334 1.7441 -5.0988 H 0 0 0 0 0 0 -1.8758 2.0635 -0.8634 H 0 0 0 0 0 0 -1.4283 3.3124 1.3595 H 0 0 0 0 0 0 0.4541 2.0481 -1.6343 H 0 0 0 0 0 0 2.1471 0.2448 -1.4721 H 0 0 0 0 0 0 2.8787 -0.5848 0.7557 H 0 0 0 0 0 0 1.9134 0.3976 2.8272 H 0 0 0 0 0 0 0.2144 2.1975 2.6780 H 0 0 0 0 0 0 0.2924 4.6193 -1.7398 H 0 0 0 0 0 0 1.3935 6.8418 -1.8048 H 0 0 0 0 0 0 1.5592 8.2128 0.2645 H 0 0 0 0 0 0 0.6147 7.3551 2.4020 H 0 0 0 0 0 0 -0.5001 5.1462 2.4724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 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 49 1 0 0 0 13 50 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 21 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 55 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC03021100 > -47.2713 > 9.78858e-05 > 1 $$$$ ZINC03022155 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 5.3591 4.7518 -0.5235 C 0 0 0 0 0 0 4.3225 4.9666 0.5843 C 0 0 0 0 0 0 3.2148 3.9324 0.5320 C 0 0 0 0 0 0 3.3387 2.7247 1.2470 C 0 0 0 0 0 0 2.3150 1.7593 1.1949 C 0 0 0 0 0 0 1.1546 1.9890 0.4165 C 0 0 0 0 0 0 1.0340 3.2047 -0.2906 C 0 0 0 0 0 0 2.0586 4.1689 -0.2375 C 0 0 0 0 0 0 0.0706 1.0740 0.3277 N 0 0 0 0 0 0 0.0299 -0.2314 0.6424 C 0 0 0 0 0 0 0.9921 -0.9114 0.9895 O 0 0 0 0 0 0 -1.3100 -0.8797 0.4524 C 0 0 0 0 0 0 -2.5049 -0.2141 0.8133 C 0 0 0 0 0 0 -3.7489 -0.8625 0.6742 C 0 0 0 0 0 0 -3.8160 -2.1815 0.1837 C 0 0 0 0 0 0 -2.6249 -2.8496 -0.1767 C 0 0 0 0 0 0 -1.3803 -2.2010 -0.0402 C 0 0 0 0 0 0 -2.6450 -4.5415 -0.7832 S 0 0 0 0 0 0 -3.8426 -4.7443 -1.6108 O 0 0 0 0 0 0 -1.3151 -4.8483 -1.3310 O 0 0 0 0 0 0 -2.8299 -5.4884 0.6582 N 0 0 1 0 0 0 -1.6832 -5.5719 1.5913 C 0 0 0 0 0 0 -1.7680 -4.5699 2.7591 C 0 0 0 0 0 0 -0.5263 -4.6089 3.6251 C 0 0 0 0 0 0 -0.4387 -5.5209 4.6978 C 0 0 0 0 0 0 0.7187 -5.5582 5.4997 C 0 0 0 0 0 0 1.7913 -4.6858 5.2310 C 0 0 0 0 0 0 1.7072 -3.7767 4.1586 C 0 0 0 0 0 0 0.5510 -3.7382 3.3562 C 0 0 0 0 0 0 -4.1797 -5.5986 1.2434 C 0 0 0 0 0 0 -4.3768 -6.8410 2.0971 C 0 0 0 0 0 0 -4.0775 -8.1140 1.5676 C 0 0 0 0 0 0 -4.2509 -9.2683 2.3555 C 0 0 0 0 0 0 -4.7282 -9.1543 3.6754 C 0 0 0 0 0 0 -5.0335 -7.8860 4.2063 C 0 0 0 0 0 0 -4.8599 -6.7312 3.4184 C 0 0 0 0 0 0 -5.0243 -2.7871 0.1019 F 0 0 0 0 0 0 5.8262 3.7701 -0.4389 H 0 0 0 0 0 0 4.8998 4.8184 -1.5102 H 0 0 0 0 0 0 6.1480 5.5023 -0.4710 H 0 0 0 0 0 0 3.8893 5.9642 0.5008 H 0 0 0 0 0 0 4.8077 4.9260 1.5605 H 0 0 0 0 0 0 4.2213 2.5311 1.8394 H 0 0 0 0 0 0 2.4441 0.8521 1.7659 H 0 0 0 0 0 0 0.1585 3.4091 -0.8892 H 0 0 0 0 0 0 1.9558 5.0902 -0.7926 H 0 0 0 0 0 0 -0.7805 1.4399 -0.0645 H 0 0 0 0 0 0 -2.4770 0.7862 1.2227 H 0 0 0 0 0 0 -4.6598 -0.3566 0.9601 H 0 0 0 0 0 0 -0.4734 -2.7294 -0.3023 H 0 0 0 0 0 0 -1.6179 -6.5870 1.9847 H 0 0 0 0 0 0 -0.7554 -5.4163 1.0394 H 0 0 0 0 0 0 -1.9041 -3.5525 2.3971 H 0 0 0 0 0 0 -2.6277 -4.7865 3.3928 H 0 0 0 0 0 0 -1.2555 -6.1976 4.9065 H 0 0 0 0 0 0 0.7850 -6.2587 6.3196 H 0 0 0 0 0 0 2.6800 -4.7161 5.8445 H 0 0 0 0 0 0 2.5303 -3.1093 3.9466 H 0 0 0 0 0 0 0.5020 -3.0398 2.5324 H 0 0 0 0 0 0 -4.4143 -4.6969 1.8086 H 0 0 0 0 0 0 -4.9176 -5.6475 0.4414 H 0 0 0 0 0 0 -3.7068 -8.2010 0.5555 H 0 0 0 0 0 0 -4.0169 -10.2403 1.9457 H 0 0 0 0 0 0 -4.8618 -10.0403 4.2793 H 0 0 0 0 0 0 -5.4025 -7.8000 5.2181 H 0 0 0 0 0 0 -5.0983 -5.7635 3.8348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 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 30 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 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 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03022155 > 7.71164 > 6.76151e-05 > 1 > 21_S_18_30_22 $$$$ ZINC03022518 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 10.9766 -0.8791 1.2110 C 0 0 0 0 0 0 9.7293 -0.1177 0.7593 C 0 0 0 0 0 0 8.6124 -0.6273 1.4731 O 0 0 0 0 0 0 7.3690 -0.0950 1.2117 C 0 0 0 0 0 0 6.2809 -0.6426 1.9174 C 0 0 0 0 0 0 4.9721 -0.1643 1.7176 C 0 0 0 0 0 0 4.7278 0.8781 0.7929 C 0 0 0 0 0 0 5.8170 1.4370 0.0923 C 0 0 0 0 0 0 7.1250 0.9554 0.2940 C 0 0 0 0 0 0 3.4410 1.4302 0.5500 N 0 0 0 0 0 0 2.2308 0.9152 0.8239 C 0 0 0 0 0 0 2.0205 -0.2116 1.2649 O 0 0 0 0 0 0 1.0756 1.8004 0.4588 C 0 0 0 0 0 0 1.1166 3.1945 0.6945 C 0 0 0 0 0 0 -0.0006 3.9992 0.3914 C 0 0 0 0 0 0 -1.1717 3.4244 -0.1405 C 0 0 0 0 0 0 -1.2165 2.0325 -0.3765 C 0 0 0 0 0 0 -0.0989 1.2271 -0.0755 C 0 0 0 0 0 0 -2.6910 1.2387 -1.0296 S 0 0 0 0 0 0 -3.3348 2.1371 -1.9983 O 0 0 0 0 0 0 -2.3362 -0.1326 -1.4253 O 0 0 0 0 0 0 -3.7322 1.1142 0.3519 N 0 0 1 0 0 0 -3.3750 0.1430 1.4111 C 0 0 0 0 0 0 -2.6077 0.7744 2.5891 C 0 0 0 0 0 0 -2.1628 -0.2677 3.5939 C 0 0 0 0 0 0 -3.0228 -0.6524 4.6440 C 0 0 0 0 0 0 -2.6086 -1.6246 5.5752 C 0 0 0 0 0 0 -1.3352 -2.2153 5.4588 C 0 0 0 0 0 0 -0.4764 -1.8350 4.4094 C 0 0 0 0 0 0 -0.8890 -0.8634 3.4778 C 0 0 0 0 0 0 -4.4716 2.3204 0.7702 C 0 0 0 0 0 0 -5.7364 2.0200 1.5584 C 0 0 0 0 0 0 -6.7013 1.1360 1.0313 C 0 0 0 0 0 0 -7.8717 0.8478 1.7594 C 0 0 0 0 0 0 -8.0838 1.4459 3.0166 C 0 0 0 0 0 0 -7.1258 2.3333 3.5442 C 0 0 0 0 0 0 -5.9548 2.6215 2.8161 C 0 0 0 0 0 0 -2.2391 4.2218 -0.3817 F 0 0 0 0 0 0 11.1433 -0.7540 2.2811 H 0 0 0 0 0 0 10.8754 -1.9459 1.0106 H 0 0 0 0 0 0 11.8639 -0.5218 0.6885 H 0 0 0 0 0 0 9.5880 -0.2497 -0.3146 H 0 0 0 0 0 0 9.8566 0.9470 0.9609 H 0 0 0 0 0 0 6.4540 -1.4415 2.6235 H 0 0 0 0 0 0 4.1750 -0.6120 2.2921 H 0 0 0 0 0 0 5.6622 2.2382 -0.6153 H 0 0 0 0 0 0 7.9257 1.4095 -0.2688 H 0 0 0 0 0 0 3.4241 2.3122 0.0661 H 0 0 0 0 0 0 1.9916 3.6545 1.1324 H 0 0 0 0 0 0 0.0283 5.0623 0.5819 H 0 0 0 0 0 0 -0.1518 0.1597 -0.2433 H 0 0 0 0 0 0 -4.2848 -0.3319 1.7800 H 0 0 0 0 0 0 -2.7838 -0.6645 0.9773 H 0 0 0 0 0 0 -1.7298 1.3166 2.2431 H 0 0 0 0 0 0 -3.2301 1.5012 3.1106 H 0 0 0 0 0 0 -4.0038 -0.2077 4.7363 H 0 0 0 0 0 0 -3.2691 -1.9195 6.3776 H 0 0 0 0 0 0 -1.0184 -2.9627 6.1717 H 0 0 0 0 0 0 0.4993 -2.2899 4.3144 H 0 0 0 0 0 0 -0.2223 -0.5853 2.6735 H 0 0 0 0 0 0 -3.8130 2.9844 1.3296 H 0 0 0 0 0 0 -4.7776 2.8807 -0.1143 H 0 0 0 0 0 0 -6.5364 0.6734 0.0678 H 0 0 0 0 0 0 -8.6056 0.1674 1.3522 H 0 0 0 0 0 0 -8.9822 1.2250 3.5745 H 0 0 0 0 0 0 -7.2909 2.7939 4.5075 H 0 0 0 0 0 0 -5.2271 3.3046 3.2293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 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 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 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 24 54 1 0 0 0 24 55 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 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC03022518 > 7.72428 > 6.65214e-05 > 1 > 22_S_19_31_23 $$$$ ZINC03022675 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.4465 -0.6387 -0.6381 C 0 0 0 0 0 0 0.3193 0.7997 -1.1560 C 0 0 0 0 0 0 0.1910 1.8139 -0.0269 C 0 0 0 0 0 0 -1.0986 2.2578 0.3357 C 0 0 0 0 0 0 -1.2680 3.1983 1.3676 C 0 0 0 0 0 0 -0.1451 3.6983 2.0495 C 0 0 0 0 0 0 1.1452 3.2593 1.7001 C 0 0 0 0 0 0 1.3282 2.3202 0.6554 C 0 0 0 0 0 0 2.6091 1.8214 0.2910 N 0 0 0 0 0 0 3.8267 2.3399 0.5170 C 0 0 0 0 0 0 4.0524 3.4365 1.0224 O 0 0 0 0 0 0 4.9638 1.5037 0.0081 C 0 0 0 0 0 0 4.9517 0.0948 0.1344 C 0 0 0 0 0 0 6.0531 -0.6672 -0.3053 C 0 0 0 0 0 0 7.1802 -0.0354 -0.8666 C 0 0 0 0 0 0 7.1961 1.3713 -0.9938 C 0 0 0 0 0 0 6.0939 2.1343 -0.5563 C 0 0 0 0 0 0 8.6159 2.2353 -1.6782 S 0 0 0 0 0 0 9.2026 1.4244 -2.7544 O 0 0 0 0 0 0 8.2223 3.6277 -1.9412 O 0 0 0 0 0 0 9.7453 2.2678 -0.3624 N 0 0 1 0 0 0 9.4493 3.1481 0.7909 C 0 0 0 0 0 0 8.7689 2.4153 1.9635 C 0 0 0 0 0 0 8.3800 3.3694 3.0736 C 0 0 0 0 0 0 9.3032 3.6853 4.0924 C 0 0 0 0 0 0 8.9408 4.5759 5.1217 C 0 0 0 0 0 0 7.6563 5.1537 5.1346 C 0 0 0 0 0 0 6.7343 4.8421 4.1167 C 0 0 0 0 0 0 7.0950 3.9520 3.0872 C 0 0 0 0 0 0 10.5224 1.0438 -0.0893 C 0 0 0 0 0 0 11.8336 1.3006 0.6359 C 0 0 0 0 0 0 12.7527 2.2377 0.1186 C 0 0 0 0 0 0 13.9659 2.4855 0.7894 C 0 0 0 0 0 0 14.2667 1.7940 1.9786 C 0 0 0 0 0 0 13.3546 0.8536 2.4957 C 0 0 0 0 0 0 12.1409 0.6057 1.8251 C 0 0 0 0 0 0 8.2363 -0.7957 -1.2407 F 0 0 0 0 0 0 0.5279 -1.3444 -1.4653 H 0 0 0 0 0 0 1.3238 -0.7647 -0.0041 H 0 0 0 0 0 0 -0.4285 -0.9185 -0.0502 H 0 0 0 0 0 0 -0.5567 0.8735 -1.8021 H 0 0 0 0 0 0 1.1670 1.0555 -1.7925 H 0 0 0 0 0 0 -1.9696 1.8782 -0.1789 H 0 0 0 0 0 0 -2.2588 3.5346 1.6375 H 0 0 0 0 0 0 -0.2712 4.4177 2.8456 H 0 0 0 0 0 0 1.9816 3.6540 2.2575 H 0 0 0 0 0 0 2.6011 0.9780 -0.2569 H 0 0 0 0 0 0 4.1120 -0.4108 0.5912 H 0 0 0 0 0 0 6.0468 -1.7424 -0.1985 H 0 0 0 0 0 0 6.1252 3.2122 -0.6424 H 0 0 0 0 0 0 10.3767 3.6070 1.1355 H 0 0 0 0 0 0 8.8221 3.9774 0.4615 H 0 0 0 0 0 0 7.8760 1.8873 1.6343 H 0 0 0 0 0 0 9.4325 1.6605 2.3850 H 0 0 0 0 0 0 10.2928 3.2504 4.0859 H 0 0 0 0 0 0 9.6496 4.8184 5.9002 H 0 0 0 0 0 0 7.3791 5.8387 5.9228 H 0 0 0 0 0 0 5.7497 5.2874 4.1208 H 0 0 0 0 0 0 6.3798 3.7263 2.3085 H 0 0 0 0 0 0 9.9087 0.3286 0.4578 H 0 0 0 0 0 0 10.7747 0.5586 -1.0333 H 0 0 0 0 0 0 12.5197 2.7719 -0.7923 H 0 0 0 0 0 0 14.6644 3.2068 0.3903 H 0 0 0 0 0 0 15.1979 1.9840 2.4925 H 0 0 0 0 0 0 13.5878 0.3214 3.4066 H 0 0 0 0 0 0 11.4490 -0.1186 2.2295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 50 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 30 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 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 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC03022675 > 8.19654 > 4.35733e-05 > 1 > 21_S_18_30_22 $$$$ ZINC03025134 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.5517 -9.3816 8.8842 C 0 0 0 0 0 0 -0.8484 -9.1903 7.5561 C 0 0 0 0 0 0 -0.6787 -10.2794 6.6802 C 0 0 0 0 0 0 -0.0174 -10.1024 5.4505 C 0 0 0 0 0 0 0.4814 -8.8293 5.0799 C 0 0 0 0 0 0 0.3043 -7.7372 5.9579 C 0 0 0 0 0 0 -0.3536 -7.9211 7.1975 C 0 0 0 0 0 0 0.8415 -6.5022 5.5134 N 0 0 0 0 0 0 0.6550 -5.2549 5.9737 C 0 0 0 0 0 0 -0.0227 -4.9547 6.9533 O 0 0 0 0 0 0 1.3536 -4.1977 5.1704 C 0 0 0 0 0 0 1.2622 -4.2164 3.7586 C 0 0 0 0 0 0 1.8861 -3.2117 2.9957 C 0 0 0 0 0 0 2.6125 -2.1826 3.6231 C 0 0 0 0 0 0 2.7028 -2.1563 5.0287 C 0 0 0 0 0 0 2.0747 -3.1542 5.8023 C 0 0 0 0 0 0 2.1986 -3.1037 7.1492 F 0 0 0 0 0 0 1.7463 -3.2525 1.2096 S 0 0 0 0 0 0 1.5674 -4.6517 0.7960 O 0 0 0 0 0 0 2.8186 -2.4257 0.6377 O 0 0 0 0 0 0 0.2522 -2.4327 0.9300 N 0 0 2 0 0 0 0.2322 -0.9617 1.0103 C 0 0 0 0 0 0 0.4817 -0.3418 -0.3718 C 0 0 0 0 0 0 0.4445 1.1723 -0.3179 C 0 0 0 0 0 0 -0.7840 1.8530 -0.4492 C 0 0 0 0 0 0 -0.8216 3.2597 -0.3892 C 0 0 0 0 0 0 0.3680 3.9890 -0.1975 C 0 0 0 0 0 0 1.5957 3.3114 -0.0659 C 0 0 0 0 0 0 1.6346 1.9047 -0.1255 C 0 0 0 0 0 0 -1.0070 -3.1157 1.2645 C 0 0 0 0 0 0 -2.1585 -2.7094 0.3614 C 0 0 0 0 0 0 -3.2988 -2.0727 0.8954 C 0 0 0 0 0 0 -4.3535 -1.6843 0.0460 C 0 0 0 0 0 0 -4.2719 -1.9314 -1.3382 C 0 0 0 0 0 0 -3.1356 -2.5679 -1.8738 C 0 0 0 0 0 0 -2.0814 -2.9571 -1.0250 C 0 0 0 0 0 0 1.1426 -8.5740 3.8939 O 0 0 0 0 0 0 1.3026 -9.6418 2.9709 C 0 0 0 0 0 0 -0.8241 -9.5922 9.6683 H 0 0 0 0 0 0 -2.1051 -8.4839 9.1623 H 0 0 0 0 0 0 -2.2585 -10.2106 8.8386 H 0 0 0 0 0 0 -1.0517 -11.2573 6.9490 H 0 0 0 0 0 0 0.0952 -10.9629 4.8097 H 0 0 0 0 0 0 -0.4828 -7.1038 7.8908 H 0 0 0 0 0 0 1.4075 -6.5920 4.6834 H 0 0 0 0 0 0 0.7055 -4.9893 3.2477 H 0 0 0 0 0 0 3.0941 -1.4222 3.0251 H 0 0 0 0 0 0 3.2574 -1.3715 5.5223 H 0 0 0 0 0 0 0.9950 -0.6218 1.7111 H 0 0 0 0 0 0 -0.7227 -0.6113 1.4039 H 0 0 0 0 0 0 -0.2707 -0.6880 -1.0813 H 0 0 0 0 0 0 1.4445 -0.6641 -0.7699 H 0 0 0 0 0 0 -1.7000 1.2977 -0.5962 H 0 0 0 0 0 0 -1.7634 3.7791 -0.4916 H 0 0 0 0 0 0 0.3390 5.0681 -0.1531 H 0 0 0 0 0 0 2.5086 3.8707 0.0793 H 0 0 0 0 0 0 2.5798 1.3899 -0.0245 H 0 0 0 0 0 0 -0.8787 -4.1940 1.1614 H 0 0 0 0 0 0 -1.2522 -2.9338 2.3116 H 0 0 0 0 0 0 -3.3693 -1.8746 1.9551 H 0 0 0 0 0 0 -5.2257 -1.1958 0.4560 H 0 0 0 0 0 0 -5.0806 -1.6328 -1.9895 H 0 0 0 0 0 0 -3.0706 -2.7564 -2.9357 H 0 0 0 0 0 0 -1.2051 -3.4381 -1.4371 H 0 0 0 0 0 0 0.3389 -10.0367 2.6464 H 0 0 0 0 0 0 1.8232 -9.2770 2.0854 H 0 0 0 0 0 0 1.9008 -10.4493 3.3952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 13 14 1 0 0 0 13 18 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 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 30 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 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03025134 > -3.47609 > 6.4987e-05 > 1 > 21_R_18_30_22 $$$$ ZINC03052355 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.5222 -6.1756 -0.4831 C 0 0 0 0 0 0 2.2527 -5.3495 -0.4936 C 0 0 0 0 0 0 1.5476 -5.1193 0.7053 C 0 0 0 0 0 0 0.3669 -4.3518 0.6951 C 0 0 0 0 0 0 -0.1182 -3.8131 -0.5149 C 0 0 0 0 0 0 0.5889 -4.0425 -1.7136 C 0 0 0 0 0 0 1.7697 -4.8099 -1.7032 C 0 0 0 0 0 0 -1.3855 -2.9812 -0.5254 C 0 0 0 0 0 0 -0.9631 -1.2318 -0.2973 S 0 0 0 0 0 0 -2.6212 -0.4519 -0.3404 C 0 0 0 0 0 0 -3.7227 -1.1266 -0.4917 N 0 0 0 0 0 0 -4.9469 -0.4545 -0.5090 C 0 0 0 0 0 0 -6.1352 -1.1924 -0.6797 C 0 0 0 0 0 0 -7.3900 -0.5459 -0.6947 C 0 0 0 0 0 0 -7.4442 0.8614 -0.5611 C 0 0 0 0 0 0 -6.2592 1.6035 -0.3898 C 0 0 0 0 0 0 -5.0113 0.9454 -0.3609 C 0 0 0 0 0 0 -3.7279 1.7027 -0.1842 C 0 0 0 0 0 0 -3.7598 2.9299 -0.0466 O 0 0 0 0 0 0 -2.5820 0.9653 -0.1876 N 0 0 0 0 0 0 -1.3481 1.6697 -0.0432 C 0 0 0 0 0 0 -0.8315 1.9376 1.2410 C 0 0 0 0 0 0 0.3901 2.6202 1.3786 C 0 0 0 0 0 0 1.1128 3.0468 0.2363 C 0 0 0 0 0 0 0.5952 2.7852 -1.0539 C 0 0 0 0 0 0 -0.6369 2.0971 -1.1856 C 0 0 0 0 0 0 1.3413 3.2245 -2.1284 O 0 0 0 0 0 0 0.8309 3.0214 -3.4368 C 0 0 0 0 0 0 2.3169 3.7173 0.3029 O 0 0 0 0 0 0 2.8579 4.0135 1.5809 C 0 0 0 0 0 0 -8.6381 -1.3557 -0.8933 C 0 0 0 0 0 0 -8.6278 -2.4032 -1.5363 O 0 0 0 0 0 0 -9.7273 -0.8969 -0.2736 N 0 0 0 0 0 0 -11.0273 -1.5421 -0.3132 C 0 0 0 0 0 0 -12.0554 -0.7597 0.4411 C 0 0 0 0 0 0 -13.3867 -0.9568 0.6824 C 0 0 0 0 0 0 -13.8224 0.1451 1.4699 C 0 0 0 0 0 0 -12.7244 0.9363 1.6529 C 0 0 0 0 0 0 -11.6384 0.4000 1.0324 O 0 0 0 0 0 0 3.2876 -7.2274 -0.6475 H 0 0 0 0 0 0 4.2058 -5.8487 -1.2671 H 0 0 0 0 0 0 4.0392 -6.0834 0.4725 H 0 0 0 0 0 0 1.9099 -5.5283 1.6375 H 0 0 0 0 0 0 -0.1624 -4.1763 1.6205 H 0 0 0 0 0 0 0.2309 -3.6282 -2.6450 H 0 0 0 0 0 0 2.3033 -4.9800 -2.6273 H 0 0 0 0 0 0 -2.0561 -3.3069 0.2707 H 0 0 0 0 0 0 -1.9142 -3.1139 -1.4701 H 0 0 0 0 0 0 -6.0896 -2.2664 -0.8004 H 0 0 0 0 0 0 -8.3887 1.3849 -0.5997 H 0 0 0 0 0 0 -6.3068 2.6791 -0.2874 H 0 0 0 0 0 0 -1.3681 1.6229 2.1244 H 0 0 0 0 0 0 0.7528 2.8059 2.3771 H 0 0 0 0 0 0 -1.0549 1.8847 -2.1570 H 0 0 0 0 0 0 0.7251 1.9596 -3.6627 H 0 0 0 0 0 0 -0.1299 3.5199 -3.5721 H 0 0 0 0 0 0 1.5259 3.4443 -4.1621 H 0 0 0 0 0 0 3.0676 3.1041 2.1456 H 0 0 0 0 0 0 3.7996 4.5477 1.4562 H 0 0 0 0 0 0 2.1899 4.6542 2.1580 H 0 0 0 0 0 0 -9.6579 -0.0566 0.2787 H 0 0 0 0 0 0 -11.3418 -1.6594 -1.3515 H 0 0 0 0 0 0 -10.9443 -2.5455 0.1076 H 0 0 0 0 0 0 -13.9755 -1.7931 0.3339 H 0 0 0 0 0 0 -14.8141 0.3355 1.8546 H 0 0 0 0 0 0 -12.5487 1.8683 2.1716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 20 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 49 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 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 21 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 29 1 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 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 M END > ZINC03052355 > 26.1268 > 6.79697e-05 > 1 $$$$ ZINC03052359 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 7.4929 5.3115 1.1184 C 0 0 0 0 0 0 6.4507 4.4115 1.4618 O 0 0 0 0 0 0 5.6812 3.8781 0.4484 C 0 0 0 0 0 0 5.8350 4.2249 -0.9174 C 0 0 0 0 0 0 5.0105 3.6511 -1.9015 C 0 0 0 0 0 0 4.0193 2.7163 -1.5364 C 0 0 0 0 0 0 3.8721 2.3573 -0.1773 C 0 0 0 0 0 0 4.6912 2.9395 0.8212 C 0 0 0 0 0 0 4.5792 2.6435 2.1645 O 0 0 0 0 0 0 3.5789 1.7235 2.5747 C 0 0 0 0 0 0 3.1633 2.1366 -2.5268 N 0 0 0 0 0 0 3.7032 1.1975 -3.3550 C 0 0 0 0 0 0 4.9128 0.9598 -3.4369 O 0 0 0 0 0 0 2.7403 0.4220 -4.2058 C 0 0 0 0 0 0 3.1776 -0.6095 -5.0638 C 0 0 0 0 0 0 2.2434 -1.3315 -5.8321 C 0 0 0 0 0 0 0.8653 -1.0204 -5.7551 C 0 0 0 0 0 0 0.4375 0.0028 -4.8819 C 0 0 0 0 0 0 1.3681 0.7274 -4.1111 C 0 0 0 0 0 0 0.9132 1.7500 -3.2766 N 0 0 0 0 0 0 1.7661 2.4212 -2.5605 C 0 0 0 0 0 0 1.2982 3.8584 -1.5189 S 0 0 0 0 0 0 -0.4690 3.5597 -1.2330 C 0 0 0 0 0 0 -0.6276 2.4962 -0.1608 C 0 0 0 0 0 0 -0.3456 2.8059 1.1874 C 0 0 0 0 0 0 -0.4699 1.8166 2.1825 C 0 0 0 0 0 0 -0.8745 0.5136 1.8324 C 0 0 0 0 0 0 -1.1548 0.1998 0.4894 C 0 0 0 0 0 0 -1.0318 1.1881 -0.5055 C 0 0 0 0 0 0 -1.5397 -1.0533 0.1550 F 0 0 0 0 0 0 -0.1501 -1.7845 -6.5544 C 0 0 0 0 0 0 -1.3024 -1.9338 -6.1533 O 0 0 0 0 0 0 0.2639 -2.2226 -7.7450 N 0 0 0 0 0 0 -0.5657 -2.9576 -8.6828 C 0 0 0 0 0 0 0.1983 -3.3467 -9.9088 C 0 0 0 0 0 0 -0.1413 -4.0328 -11.0416 C 0 0 0 0 0 0 1.0281 -4.0819 -11.8505 C 0 0 0 0 0 0 1.9984 -3.4214 -11.1524 C 0 0 0 0 0 0 1.5100 -2.9666 -9.9664 O 0 0 0 0 0 0 8.2229 4.8430 0.4569 H 0 0 0 0 0 0 7.1012 6.2137 0.6470 H 0 0 0 0 0 0 8.0173 5.6150 2.0244 H 0 0 0 0 0 0 6.5817 4.9337 -1.2386 H 0 0 0 0 0 0 5.1465 3.9277 -2.9373 H 0 0 0 0 0 0 3.1120 1.6360 0.0806 H 0 0 0 0 0 0 2.5807 2.0773 2.3138 H 0 0 0 0 0 0 3.7404 0.7373 2.1375 H 0 0 0 0 0 0 3.6158 1.6128 3.6582 H 0 0 0 0 0 0 4.2293 -0.8541 -5.1245 H 0 0 0 0 0 0 2.5957 -2.1310 -6.4680 H 0 0 0 0 0 0 -0.6171 0.2323 -4.8090 H 0 0 0 0 0 0 -0.9747 3.2786 -2.1576 H 0 0 0 0 0 0 -0.9309 4.4851 -0.8887 H 0 0 0 0 0 0 -0.0260 3.8021 1.4612 H 0 0 0 0 0 0 -0.2537 2.0558 3.2137 H 0 0 0 0 0 0 -0.9715 -0.2498 2.5903 H 0 0 0 0 0 0 -1.2423 0.9286 -1.5334 H 0 0 0 0 0 0 1.2081 -2.0251 -8.0371 H 0 0 0 0 0 0 -0.9594 -3.8507 -8.1947 H 0 0 0 0 0 0 -1.4243 -2.3446 -8.9612 H 0 0 0 0 0 0 -1.1140 -4.4491 -11.2611 H 0 0 0 0 0 0 1.1453 -4.5424 -12.8211 H 0 0 0 0 0 0 3.0379 -3.1946 -11.3433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 21 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 51 1 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 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 30 1 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 M END > ZINC03052359 > 25.906 > 8.46375e-05 > 1 $$$$ ZINC03056921 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.3672 3.6879 -1.4422 C 0 0 0 0 0 0 -0.6557 2.6474 -1.7872 C 0 0 0 0 0 0 -0.9092 1.3998 -1.1398 C 0 0 0 0 0 0 -1.9471 0.9122 -1.8747 C 0 0 0 0 0 0 -2.2706 1.7865 -2.8884 N 0 0 0 0 0 0 -1.4644 2.8672 -2.8170 N 0 0 0 0 0 0 -3.2638 1.6744 -3.8861 C 0 0 0 0 0 0 -3.3616 0.4924 -4.6489 C 0 0 0 0 0 0 -4.3627 0.3673 -5.6301 C 0 0 0 0 0 0 -5.2814 1.4166 -5.8595 C 0 0 0 0 0 0 -5.1889 2.5982 -5.0805 C 0 0 0 0 0 0 -4.1696 2.7293 -4.1127 C 0 0 0 0 0 0 -6.3516 3.9615 -5.2857 S 0 0 0 0 0 0 -5.9745 4.5433 -6.5834 O 0 0 0 0 0 0 -7.6720 3.3141 -5.2509 O 0 0 0 0 0 0 -6.2531 1.2528 -6.8157 O 0 0 0 0 0 0 -5.8398 1.0741 -8.1100 C 0 0 0 0 0 0 -5.1880 2.1092 -8.8115 C 0 0 0 0 0 0 -4.7679 1.9091 -10.1409 C 0 0 0 0 0 0 -5.0024 0.6735 -10.7761 C 0 0 0 0 0 0 -5.6627 -0.3595 -10.0815 C 0 0 0 0 0 0 -6.0830 -0.1568 -8.7518 C 0 0 0 0 0 0 -2.6024 -0.2599 -1.6578 O 0 0 0 0 0 0 -0.2179 0.7886 0.0492 C 0 0 0 0 0 0 -0.6032 1.4879 1.3616 C 0 0 0 0 0 0 0.0787 0.8606 2.5825 C 0 0 0 0 0 0 -0.3039 1.5877 3.7410 O 0 0 0 0 0 0 0.1986 1.1884 4.9601 C 0 0 0 0 0 0 1.0780 0.0915 5.1431 C 0 0 0 0 0 0 1.5417 -0.2433 6.4309 C 0 0 0 0 0 0 1.1346 0.5103 7.5479 C 0 0 0 0 0 0 0.2616 1.6004 7.3750 C 0 0 0 0 0 0 -0.2011 1.9338 6.0873 C 0 0 0 0 0 0 0.7478 4.1784 -2.3385 H 0 0 0 0 0 0 -0.0661 4.4563 -0.8023 H 0 0 0 0 0 0 1.2157 3.2517 -0.9167 H 0 0 0 0 0 0 -2.6601 -0.3141 -4.4947 H 0 0 0 0 0 0 -4.4305 -0.5358 -6.2173 H 0 0 0 0 0 0 -4.1007 3.6401 -3.5357 H 0 0 0 0 0 0 -5.0207 3.0612 -8.3262 H 0 0 0 0 0 0 -4.2734 2.7114 -10.6680 H 0 0 0 0 0 0 -4.6835 0.5235 -11.7969 H 0 0 0 0 0 0 -5.8528 -1.3043 -10.5679 H 0 0 0 0 0 0 -6.5963 -0.9408 -8.2159 H 0 0 0 0 0 0 -3.4112 -0.2020 -2.1462 H 0 0 0 0 0 0 -0.4648 -0.2712 0.1244 H 0 0 0 0 0 0 0.8636 0.8295 -0.0804 H 0 0 0 0 0 0 -0.3418 2.5451 1.3074 H 0 0 0 0 0 0 -1.6853 1.4452 1.4934 H 0 0 0 0 0 0 -0.2217 -0.1844 2.6753 H 0 0 0 0 0 0 1.1622 0.8968 2.4584 H 0 0 0 0 0 0 1.4109 -0.5098 4.3114 H 0 0 0 0 0 0 2.2108 -1.0812 6.5606 H 0 0 0 0 0 0 1.4900 0.2524 8.5350 H 0 0 0 0 0 0 -0.0556 2.1823 8.2279 H 0 0 0 0 0 0 -0.8720 2.7706 5.9577 H 0 0 0 0 0 0 -6.0863 4.8372 -4.1323 O 0 5 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 6 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 23 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 57 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 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 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03056921 > 28.8284 > 0.000115071 > 1 $$$$ ZINC03057899 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -8.1690 5.3626 3.4206 C 0 0 0 0 0 0 -6.8415 5.2435 2.7015 C 0 0 0 0 0 0 -6.5982 5.9960 1.5347 C 0 0 0 0 0 0 -5.3674 5.8780 0.8614 C 0 0 0 0 0 0 -4.3719 5.0026 1.3469 C 0 0 0 0 0 0 -4.6165 4.2528 2.5164 C 0 0 0 0 0 0 -5.8478 4.3708 3.1896 C 0 0 0 0 0 0 -3.0359 4.8836 0.6197 C 0 0 0 0 0 0 -3.1197 4.6179 -0.8339 N 0 0 0 0 0 0 -2.3722 5.4787 -1.7066 C 0 0 0 0 0 0 -1.1146 6.0113 -1.3282 C 0 0 0 0 0 0 -0.4136 6.8744 -2.1941 C 0 0 0 0 0 0 -0.9563 7.2135 -3.4483 C 0 0 0 0 0 0 -2.1985 6.6806 -3.8402 C 0 0 0 0 0 0 -2.8922 5.8193 -2.9701 C 0 0 0 0 0 0 -4.4099 5.1120 -3.4590 S 0 0 0 0 0 0 -4.2040 3.5156 -2.7178 C 0 0 0 0 0 0 -4.4774 2.3952 -3.4257 C 0 0 0 0 0 0 -4.3415 0.9705 -3.0657 C 0 0 0 0 0 0 -3.2901 0.4815 -2.2590 C 0 0 0 0 0 0 -3.2150 -0.8851 -1.9274 C 0 0 0 0 0 0 -4.1940 -1.7897 -2.3979 C 0 0 0 0 0 0 -5.2266 -1.3088 -3.2294 C 0 0 0 0 0 0 -5.3023 0.0601 -3.5535 C 0 0 0 0 0 0 -4.1320 -3.2474 -2.0463 C 0 0 0 0 0 0 -4.5218 -4.1158 -2.8246 O 0 0 0 0 0 0 -3.6954 -3.5094 -0.8130 N 0 0 0 0 0 0 -3.5960 -4.8246 -0.2050 C 0 0 0 0 0 0 -2.5334 -4.8860 0.8880 C 0 0 0 0 0 0 -1.6515 -5.9881 0.9066 C 0 0 0 0 0 0 -0.6583 -6.0946 1.8962 C 0 0 0 0 0 0 -0.5430 -5.0974 2.8795 C 0 0 0 0 0 0 -1.4202 -3.9969 2.8739 C 0 0 0 0 0 0 -2.4265 -3.8766 1.8815 C 0 0 0 0 0 0 -3.3149 -2.8205 1.8337 O 0 0 0 0 0 0 -3.2081 -1.7919 2.8077 C 0 0 0 0 0 0 -3.8806 3.5686 -1.2784 C 0 0 0 0 0 0 -4.2465 2.6914 -0.4942 O 0 0 0 0 0 0 -8.5971 6.3564 3.2867 H 0 0 0 0 0 0 -8.8738 4.6286 3.0296 H 0 0 0 0 0 0 -8.0494 5.1892 4.4903 H 0 0 0 0 0 0 -7.3550 6.6637 1.1490 H 0 0 0 0 0 0 -5.1929 6.4598 -0.0321 H 0 0 0 0 0 0 -3.8673 3.5738 2.8961 H 0 0 0 0 0 0 -6.0274 3.7835 4.0783 H 0 0 0 0 0 0 -2.5183 5.8183 0.8298 H 0 0 0 0 0 0 -2.4386 4.0931 1.0762 H 0 0 0 0 0 0 -0.6634 5.7571 -0.3803 H 0 0 0 0 0 0 0.5453 7.2750 -1.8966 H 0 0 0 0 0 0 -0.4172 7.8739 -4.1124 H 0 0 0 0 0 0 -2.6147 6.9256 -4.8066 H 0 0 0 0 0 0 -4.7645 2.5494 -4.4554 H 0 0 0 0 0 0 -2.5301 1.1516 -1.8873 H 0 0 0 0 0 0 -2.3972 -1.2307 -1.3119 H 0 0 0 0 0 0 -5.9721 -1.9934 -3.6095 H 0 0 0 0 0 0 -6.1121 0.4108 -4.1768 H 0 0 0 0 0 0 -3.4781 -2.7290 -0.2103 H 0 0 0 0 0 0 -4.5617 -5.0816 0.2315 H 0 0 0 0 0 0 -3.3868 -5.5743 -0.9705 H 0 0 0 0 0 0 -1.7317 -6.7606 0.1553 H 0 0 0 0 0 0 0.0137 -6.9410 1.9006 H 0 0 0 0 0 0 0.2185 -5.1769 3.6416 H 0 0 0 0 0 0 -1.2986 -3.2569 3.6495 H 0 0 0 0 0 0 -3.9709 -1.0369 2.6168 H 0 0 0 0 0 0 -3.3715 -2.1777 3.8148 H 0 0 0 0 0 0 -2.2373 -1.2967 2.7609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 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 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 M END > ZINC03057899 > 40.9806 > 0.000106403 > 1 $$$$ ZINC03064597 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 6.9585 1.6170 4.4350 C 0 0 0 0 0 0 6.1454 1.7911 3.1691 C 0 0 0 0 0 0 5.5472 3.0310 2.8759 C 0 0 0 0 0 0 4.7968 3.1936 1.6957 C 0 0 0 0 0 0 4.6443 2.1296 0.7721 C 0 0 0 0 0 0 5.2297 0.8793 1.0984 C 0 0 0 0 0 0 5.9821 0.7145 2.2772 C 0 0 0 0 0 0 3.7716 2.3039 -0.4916 C 0 0 0 0 0 0 3.6769 3.7764 -0.9439 C 0 0 0 0 0 0 4.8496 4.4906 -1.2924 C 0 0 0 0 0 0 4.7823 5.8339 -1.7080 C 0 0 0 0 0 0 3.5378 6.4888 -1.7818 C 0 0 0 0 0 0 2.3639 5.7935 -1.4320 C 0 0 0 0 0 0 2.4326 4.4496 -1.0163 C 0 0 0 0 0 0 3.4631 7.9347 -2.2260 C 0 0 0 0 0 0 4.3178 1.5122 -1.7231 C 0 0 0 0 0 0 5.5169 1.2680 -1.8775 O 0 0 0 0 0 0 3.4145 1.1120 -2.6241 N 0 0 0 0 0 0 3.8086 0.4131 -3.7777 N 0 0 0 0 0 0 2.8995 -0.0355 -4.6434 C 0 0 0 0 0 0 1.6875 0.1226 -4.4844 O 0 0 0 0 0 0 3.4703 -0.7535 -5.8328 C 0 0 0 0 0 0 2.6227 -1.2770 -6.8475 C 0 0 0 0 0 0 3.4845 -1.8596 -7.7332 C 0 0 0 0 0 0 4.7762 -1.6422 -7.2640 N 0 0 0 0 0 0 4.7530 -0.9858 -6.0802 N 0 0 0 0 0 0 6.0256 -1.9993 -7.8295 C 0 0 0 0 0 0 7.0297 -2.5673 -7.0153 C 0 0 0 0 0 0 8.2750 -2.9256 -7.5682 C 0 0 0 0 0 0 8.5252 -2.7118 -8.9376 C 0 0 0 0 0 0 7.5322 -2.1342 -9.7524 C 0 0 0 0 0 0 6.2875 -1.7746 -9.1991 C 0 0 0 0 0 0 3.1750 -2.5856 -8.9626 C 0 0 0 0 0 0 3.7436 -3.8488 -9.2332 C 0 0 0 0 0 0 3.4345 -4.5400 -10.4209 C 0 0 0 0 0 0 2.5367 -3.9793 -11.3621 C 0 0 0 0 0 0 1.9608 -2.7248 -11.0834 C 0 0 0 0 0 0 2.2725 -2.0357 -9.8956 C 0 0 0 0 0 0 2.1782 -4.5809 -12.5479 O 0 0 0 0 0 0 2.7419 -5.8479 -12.8535 C 0 0 0 0 0 0 2.4925 1.7738 -0.1791 O 0 0 0 0 0 0 6.5879 2.2668 5.2284 H 0 0 0 0 0 0 6.9083 0.5882 4.7925 H 0 0 0 0 0 0 8.0032 1.8654 4.2470 H 0 0 0 0 0 0 5.6556 3.8637 3.5560 H 0 0 0 0 0 0 4.3319 4.1516 1.5117 H 0 0 0 0 0 0 5.1212 0.0293 0.4408 H 0 0 0 0 0 0 6.4334 -0.2436 2.4923 H 0 0 0 0 0 0 5.8133 4.0026 -1.2367 H 0 0 0 0 0 0 5.6914 6.3572 -1.9678 H 0 0 0 0 0 0 1.4037 6.2871 -1.4787 H 0 0 0 0 0 0 1.5159 3.9434 -0.7507 H 0 0 0 0 0 0 3.5483 8.5973 -1.3645 H 0 0 0 0 0 0 4.2684 8.1702 -2.9224 H 0 0 0 0 0 0 2.5162 8.1400 -2.7261 H 0 0 0 0 0 0 2.4157 1.2769 -2.5742 H 0 0 0 0 0 0 4.8128 0.3116 -3.8688 H 0 0 0 0 0 0 1.5445 -1.2406 -6.8960 H 0 0 0 0 0 0 6.8403 -2.7265 -5.9635 H 0 0 0 0 0 0 9.0384 -3.3603 -6.9395 H 0 0 0 0 0 0 9.4813 -2.9842 -9.3612 H 0 0 0 0 0 0 7.7258 -1.9618 -10.8012 H 0 0 0 0 0 0 5.5348 -1.3229 -9.8287 H 0 0 0 0 0 0 4.4277 -4.2924 -8.5242 H 0 0 0 0 0 0 3.8998 -5.4997 -10.5843 H 0 0 0 0 0 0 1.2712 -2.2879 -11.7909 H 0 0 0 0 0 0 1.8192 -1.0743 -9.7023 H 0 0 0 0 0 0 3.8288 -5.7932 -12.9280 H 0 0 0 0 0 0 2.4669 -6.5966 -12.1094 H 0 0 0 0 0 0 2.3627 -6.1872 -13.8174 H 0 0 0 0 0 0 2.6511 0.9450 0.2460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 16 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 33 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 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 M END > ZINC03064597 > 44.1254 > 8.29154e-05 > 1 $$$$ ZINC03079721 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 9.1562 3.2891 -2.8166 C 0 0 0 0 0 0 8.6207 2.7593 -1.4781 C 0 0 0 0 0 0 8.1907 3.9012 -0.5454 C 0 0 0 0 0 0 7.4937 1.7571 -1.6860 C 0 0 0 0 0 0 7.6439 0.4228 -1.2573 C 0 0 0 0 0 0 6.6032 -0.5063 -1.4450 C 0 0 0 0 0 0 5.3909 -0.1207 -2.0592 C 0 0 0 0 0 0 5.2503 1.2163 -2.4974 C 0 0 0 0 0 0 6.2901 2.1463 -2.3096 C 0 0 0 0 0 0 4.3958 -1.0243 -2.2228 N 0 0 0 0 0 0 3.7822 -1.1820 -3.5441 C 0 0 0 0 0 0 2.5195 -0.3495 -3.7911 C 0 0 0 0 0 0 2.5468 0.5817 -4.5943 O 0 0 0 0 0 0 1.4331 -0.6830 -3.0842 N 0 0 0 0 0 0 0.2594 -0.0107 -3.0988 N 0 0 0 0 0 0 -0.6621 -0.4438 -2.3148 C 0 0 0 0 0 0 -1.9796 0.2039 -2.2211 C 0 0 0 0 0 0 -2.3003 1.3492 -2.9864 C 0 0 0 0 0 0 -3.5678 1.9529 -2.8714 C 0 0 0 0 0 0 -4.5286 1.4283 -1.9841 C 0 0 0 0 0 0 -4.2182 0.2732 -1.2322 C 0 0 0 0 0 0 -2.9501 -0.3297 -1.3458 C 0 0 0 0 0 0 -5.7657 2.0202 -1.9124 O 0 0 0 0 0 0 -6.1921 2.5975 -0.7608 C 0 0 0 0 0 0 -5.5248 2.6490 0.2753 O 0 0 0 0 0 0 -7.5660 3.1701 -0.8761 C 0 0 0 0 0 0 -8.3137 3.0919 -2.0772 C 0 0 0 0 0 0 -9.6084 3.6431 -2.1507 C 0 0 0 0 0 0 -10.1706 4.2777 -1.0275 C 0 0 0 0 0 0 -9.4375 4.3614 0.1708 C 0 0 0 0 0 0 -8.1430 3.8105 0.2452 C 0 0 0 0 0 0 3.8040 -2.0522 -0.9437 S 0 0 0 0 0 0 4.8413 -3.0710 -0.7289 O 0 0 0 0 0 0 2.4335 -2.4436 -1.3126 O 0 0 0 0 0 0 3.7288 -0.9442 0.4630 C 0 0 0 0 0 0 2.7392 0.0582 0.4959 C 0 0 0 0 0 0 2.6839 0.9469 1.5883 C 0 0 0 0 0 0 3.6168 0.8289 2.6390 C 0 0 0 0 0 0 4.6068 -0.1746 2.6004 C 0 0 0 0 0 0 4.6650 -1.0646 1.5088 C 0 0 0 0 0 0 8.3933 3.8382 -3.3688 H 0 0 0 0 0 0 10.0009 3.9613 -2.6639 H 0 0 0 0 0 0 9.4983 2.4702 -3.4504 H 0 0 0 0 0 0 9.4437 2.2369 -0.9878 H 0 0 0 0 0 0 7.8554 3.5125 0.4166 H 0 0 0 0 0 0 9.0181 4.5848 -0.3536 H 0 0 0 0 0 0 7.3730 4.4837 -0.9703 H 0 0 0 0 0 0 8.5601 0.1002 -0.7847 H 0 0 0 0 0 0 6.7543 -1.5247 -1.1189 H 0 0 0 0 0 0 4.3412 1.5568 -2.9694 H 0 0 0 0 0 0 6.1555 3.1633 -2.6476 H 0 0 0 0 0 0 4.5123 -0.9373 -4.3171 H 0 0 0 0 0 0 3.5404 -2.2337 -3.7018 H 0 0 0 0 0 0 1.5119 -1.4616 -2.4316 H 0 0 0 0 0 0 -0.4809 -1.3190 -1.6876 H 0 0 0 0 0 0 -1.5750 1.7722 -3.6678 H 0 0 0 0 0 0 -3.8002 2.8252 -3.4648 H 0 0 0 0 0 0 -4.9514 -0.1475 -0.5591 H 0 0 0 0 0 0 -2.7295 -1.2066 -0.7542 H 0 0 0 0 0 0 -7.9072 2.6105 -2.9551 H 0 0 0 0 0 0 -10.1711 3.5788 -3.0711 H 0 0 0 0 0 0 -11.1634 4.7003 -1.0848 H 0 0 0 0 0 0 -9.8671 4.8485 1.0344 H 0 0 0 0 0 0 -7.5911 3.8827 1.1724 H 0 0 0 0 0 0 2.0365 0.1455 -0.3200 H 0 0 0 0 0 0 1.9299 1.7207 1.6178 H 0 0 0 0 0 0 3.5750 1.5125 3.4755 H 0 0 0 0 0 0 5.3225 -0.2600 3.4055 H 0 0 0 0 0 0 5.4223 -1.8340 1.4652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 59 1 0 0 0 23 24 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 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03079721 > 3.04829 > 9.52566e-05 > 1 $$$$ ZINC03080027 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 3.5993 4.0902 -3.5029 C 0 0 0 0 0 0 4.5024 2.9269 -3.1492 C 0 0 0 0 0 0 5.8595 3.1499 -2.8309 C 0 0 0 0 0 0 6.6911 2.0682 -2.4775 C 0 0 0 0 0 0 6.1578 0.7639 -2.4380 C 0 0 0 0 0 0 4.8097 0.5348 -2.7739 C 0 0 0 0 0 0 3.9812 1.6166 -3.1311 C 0 0 0 0 0 0 7.1467 -0.6358 -1.8937 S 0 0 0 0 0 0 7.8542 -1.1652 -3.0655 O 0 0 0 0 0 0 6.2951 -1.5046 -1.0646 O 0 0 0 0 0 0 8.3462 0.0139 -0.8494 N 0 0 2 0 0 0 8.0754 0.2522 0.5767 C 0 0 1 0 0 0 7.7788 -0.7002 1.0191 H 0 0 0 0 0 0 9.3638 0.7178 1.2931 C 0 0 0 0 0 0 10.4830 -0.3103 1.2509 C 0 0 0 0 0 0 10.4544 -1.4215 2.1204 C 0 0 0 0 0 0 11.4888 -2.3765 2.0834 C 0 0 0 0 0 0 12.5568 -2.2242 1.1785 C 0 0 0 0 0 0 12.5907 -1.1155 0.3111 C 0 0 0 0 0 0 11.5570 -0.1596 0.3476 C 0 0 0 0 0 0 6.9269 1.2386 0.8103 C 0 0 0 0 0 0 7.1623 2.4411 0.9224 O 0 0 0 0 0 0 5.6916 0.7189 0.8042 N 0 0 0 0 0 0 4.5671 1.4664 0.7238 N 0 0 0 0 0 0 3.4678 0.8472 0.4818 C 0 0 0 0 0 0 2.2060 1.5646 0.2452 C 0 0 0 0 0 0 1.0196 0.8300 0.0392 C 0 0 0 0 0 0 -0.1984 1.4908 -0.2165 C 0 0 0 0 0 0 -0.2489 2.9057 -0.2729 C 0 0 0 0 0 0 0.9378 3.6348 -0.0659 C 0 0 0 0 0 0 2.1550 2.9755 0.1908 C 0 0 0 0 0 0 -1.3904 3.6351 -0.5215 O 0 0 0 0 0 0 -2.6109 2.9343 -0.7352 C 0 0 0 0 0 0 -3.7960 3.8570 -1.0007 C 0 0 0 0 0 0 -3.6024 5.2574 -1.0001 C 0 0 0 0 0 0 -4.6763 6.1327 -1.2422 C 0 0 0 0 0 0 -5.9605 5.6174 -1.4882 C 0 0 0 0 0 0 -6.1741 4.2249 -1.4923 C 0 0 0 0 0 0 -5.0942 3.3338 -1.2483 C 0 0 0 0 0 0 -5.3471 1.9402 -1.2593 C 0 0 0 0 0 0 -6.6423 1.4464 -1.5075 C 0 0 0 0 0 0 -7.7035 2.3373 -1.7482 C 0 0 0 0 0 0 -7.4691 3.7243 -1.7403 C 0 0 0 0 0 0 4.0241 5.0367 -3.1673 H 0 0 0 0 0 0 3.4544 4.1420 -4.5821 H 0 0 0 0 0 0 2.6236 3.9750 -3.0290 H 0 0 0 0 0 0 6.2651 4.1516 -2.8396 H 0 0 0 0 0 0 7.7213 2.2470 -2.2129 H 0 0 0 0 0 0 4.4165 -0.4706 -2.7366 H 0 0 0 0 0 0 2.9430 1.4400 -3.3739 H 0 0 0 0 0 0 8.9426 0.6996 -1.3036 H 0 0 0 0 0 0 9.7197 1.6562 0.8647 H 0 0 0 0 0 0 9.1467 0.9393 2.3396 H 0 0 0 0 0 0 9.6390 -1.5483 2.8177 H 0 0 0 0 0 0 11.4623 -3.2278 2.7481 H 0 0 0 0 0 0 13.3489 -2.9583 1.1484 H 0 0 0 0 0 0 13.4091 -0.9997 -0.3845 H 0 0 0 0 0 0 11.5927 0.6856 -0.3241 H 0 0 0 0 0 0 5.5860 -0.2744 0.6320 H 0 0 0 0 0 0 3.4525 -0.2428 0.4248 H 0 0 0 0 0 0 1.0353 -0.2499 0.0727 H 0 0 0 0 0 0 -1.0798 0.8871 -0.3679 H 0 0 0 0 0 0 0.9140 4.7140 -0.1062 H 0 0 0 0 0 0 3.0514 3.5621 0.3376 H 0 0 0 0 0 0 -2.4995 2.2693 -1.5931 H 0 0 0 0 0 0 -2.8406 2.3305 0.1442 H 0 0 0 0 0 0 -2.6236 5.6742 -0.8126 H 0 0 0 0 0 0 -4.5136 7.2007 -1.2385 H 0 0 0 0 0 0 -6.7799 6.2967 -1.6732 H 0 0 0 0 0 0 -4.5590 1.2259 -1.0785 H 0 0 0 0 0 0 -6.8220 0.3810 -1.5130 H 0 0 0 0 0 0 -8.6972 1.9580 -1.9385 H 0 0 0 0 0 0 -8.2893 4.4025 -1.9257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 50 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 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 2 0 0 0 42 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03080027 > 12_S_11_21_14_13 > 0.0470302 > 9.88029e-05 > 1 > 11_S_8_12_51 > 12_S_11_21_14_13 $$$$ ZINC03080327 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -4.4181 10.9658 3.9310 C 0 0 0 0 0 0 -4.6242 10.0654 2.7266 C 0 0 0 0 0 0 -5.8140 10.1717 1.9762 C 0 0 0 0 0 0 -6.0266 9.3469 0.8559 C 0 0 0 0 0 0 -5.0466 8.4121 0.4665 C 0 0 0 0 0 0 -3.8639 8.2952 1.2261 C 0 0 0 0 0 0 -3.6433 9.1178 2.3497 C 0 0 0 0 0 0 -2.3525 8.9666 3.1350 C 0 0 0 0 0 0 -5.2496 7.6250 -0.6081 N 0 0 0 0 0 0 -5.4153 6.1885 -0.3836 C 0 0 0 0 0 0 -4.1483 5.3540 -0.5880 C 0 0 0 0 0 0 -3.5395 4.9298 0.3935 O 0 0 0 0 0 0 -3.7696 5.1292 -1.8542 N 0 0 0 0 0 0 -2.5876 4.5712 -2.1987 N 0 0 0 0 0 0 -2.3315 4.4518 -3.4523 C 0 0 0 0 0 0 -1.0231 3.9707 -3.9234 C 0 0 0 0 0 0 -0.9946 2.9488 -4.8965 C 0 0 0 0 0 0 0.2317 2.4398 -5.3624 C 0 0 0 0 0 0 1.4392 2.9560 -4.8597 C 0 0 0 0 0 0 1.4221 3.9884 -3.9027 C 0 0 0 0 0 0 0.1931 4.5155 -3.4315 C 0 0 0 0 0 0 0.1145 5.5633 -2.5379 O 0 0 0 0 0 0 1.2989 6.1176 -1.9853 C 0 0 0 0 0 0 1.0059 7.3050 -1.0784 C 0 0 0 0 0 0 -0.3080 7.8173 -0.9729 C 0 0 0 0 0 0 -0.5768 8.9339 -0.1589 C 0 0 0 0 0 0 0.4631 9.5420 0.5681 C 0 0 0 0 0 0 1.7732 9.0348 0.4725 C 0 0 0 0 0 0 2.0486 7.9238 -0.3498 C 0 0 0 0 0 0 3.6743 7.3456 -0.4544 Cl 0 0 0 0 0 0 -4.9149 8.1300 -2.2364 S 0 0 0 0 0 0 -3.4743 8.4148 -2.2733 O 0 0 0 0 0 0 -5.4980 7.0937 -3.1052 O 0 0 0 0 0 0 -5.8333 9.6565 -2.4180 C 0 0 0 0 0 0 -7.1831 9.6130 -2.8181 C 0 0 0 0 0 0 -7.9124 10.8133 -2.9385 C 0 0 0 0 0 0 -7.2896 12.0468 -2.6568 C 0 0 0 0 0 0 -5.9383 12.0845 -2.2555 C 0 0 0 0 0 0 -5.2063 10.8861 -2.1357 C 0 0 0 0 0 0 -3.5217 11.5732 3.8048 H 0 0 0 0 0 0 -5.2622 11.6409 4.0740 H 0 0 0 0 0 0 -4.3091 10.3700 4.8374 H 0 0 0 0 0 0 -6.5741 10.8860 2.2566 H 0 0 0 0 0 0 -6.9461 9.4393 0.2969 H 0 0 0 0 0 0 -3.1115 7.5740 0.9372 H 0 0 0 0 0 0 -1.7845 9.8967 3.1211 H 0 0 0 0 0 0 -2.5634 8.7009 4.1708 H 0 0 0 0 0 0 -1.7202 8.1839 2.7135 H 0 0 0 0 0 0 -6.2005 5.8051 -1.0348 H 0 0 0 0 0 0 -5.7725 6.0132 0.6324 H 0 0 0 0 0 0 -4.3112 5.5403 -2.6063 H 0 0 0 0 0 0 -3.0865 4.6973 -4.2006 H 0 0 0 0 0 0 -1.9183 2.5378 -5.2776 H 0 0 0 0 0 0 0.2455 1.6498 -6.0995 H 0 0 0 0 0 0 2.3825 2.5641 -5.2121 H 0 0 0 0 0 0 2.3692 4.3661 -3.5498 H 0 0 0 0 0 0 1.8239 5.3526 -1.4113 H 0 0 0 0 0 0 1.9585 6.4637 -2.7823 H 0 0 0 0 0 0 -1.1223 7.3615 -1.5198 H 0 0 0 0 0 0 -1.5848 9.3197 -0.0986 H 0 0 0 0 0 0 0.2558 10.3972 1.1945 H 0 0 0 0 0 0 2.5740 9.5017 1.0266 H 0 0 0 0 0 0 -7.6477 8.6606 -3.0286 H 0 0 0 0 0 0 -8.9480 10.7882 -3.2467 H 0 0 0 0 0 0 -7.8495 12.9670 -2.7494 H 0 0 0 0 0 0 -5.4632 13.0306 -2.0384 H 0 0 0 0 0 0 -4.1720 10.8986 -1.8220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03080327 > 9.37646 > 6.06545e-05 > 1 $$$$ ZINC03082844 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 8.5769 3.2844 -3.0457 C 0 0 0 0 0 0 8.5457 1.9849 -2.4738 O 0 0 0 0 0 0 7.3625 1.2821 -2.5239 C 0 0 0 0 0 0 7.3644 -0.0115 -1.9698 C 0 0 0 0 0 0 6.1997 -0.8013 -1.9754 C 0 0 0 0 0 0 4.9987 -0.3108 -2.5323 C 0 0 0 0 0 0 4.9981 0.9850 -3.0974 C 0 0 0 0 0 0 6.1635 1.7750 -3.0923 C 0 0 0 0 0 0 3.8828 -1.0780 -2.5254 N 0 0 0 0 0 0 3.1323 -1.2625 -3.7706 C 0 0 0 0 0 0 1.9690 -0.2898 -3.9918 C 0 0 0 0 0 0 2.0499 0.5724 -4.8655 O 0 0 0 0 0 0 0.9102 -0.4260 -3.1844 N 0 0 0 0 0 0 -0.1707 0.3872 -3.1768 N 0 0 0 0 0 0 -1.0730 0.1385 -2.2961 C 0 0 0 0 0 0 -2.2934 0.9507 -2.1732 C 0 0 0 0 0 0 -2.5463 2.0466 -3.0288 C 0 0 0 0 0 0 -3.7222 2.8099 -2.8887 C 0 0 0 0 0 0 -4.6697 2.4892 -1.8856 C 0 0 0 0 0 0 -4.4128 1.3958 -1.0358 C 0 0 0 0 0 0 -3.2379 0.6318 -1.1753 C 0 0 0 0 0 0 -5.8439 3.1774 -1.6750 O 0 0 0 0 0 0 -6.1353 4.2902 -2.5116 C 0 0 0 0 0 0 -7.4655 4.9346 -2.1628 C 0 0 0 0 0 0 -7.6805 6.3015 -2.4402 C 0 0 0 0 0 0 -8.9188 6.9010 -2.1350 C 0 0 0 0 0 0 -9.9496 6.1357 -1.5570 C 0 0 0 0 0 0 -9.7431 4.7696 -1.2864 C 0 0 0 0 0 0 -8.5053 4.1694 -1.5913 C 0 0 0 0 0 0 -11.4646 6.8704 -1.1843 Cl 0 0 0 0 0 0 3.2828 -1.9035 -1.1096 S 0 0 0 0 0 0 4.2009 -3.0270 -0.8760 O 0 0 0 0 0 0 1.8474 -2.1419 -1.3331 O 0 0 0 0 0 0 3.4700 -0.6766 0.1831 C 0 0 0 0 0 0 2.6105 0.4397 0.2003 C 0 0 0 0 0 0 2.7630 1.4207 1.2006 C 0 0 0 0 0 0 3.7725 1.2808 2.1752 C 0 0 0 0 0 0 4.6316 0.1628 2.1521 C 0 0 0 0 0 0 4.4818 -0.8200 1.1528 C 0 0 0 0 0 0 8.3477 3.2566 -4.1118 H 0 0 0 0 0 0 7.8813 3.9579 -2.5431 H 0 0 0 0 0 0 9.5775 3.7022 -2.9350 H 0 0 0 0 0 0 8.2739 -0.4041 -1.5396 H 0 0 0 0 0 0 6.2480 -1.7947 -1.5549 H 0 0 0 0 0 0 4.1029 1.4035 -3.5314 H 0 0 0 0 0 0 6.1074 2.7588 -3.5316 H 0 0 0 0 0 0 3.8110 -1.1865 -4.6215 H 0 0 0 0 0 0 2.7443 -2.2812 -3.8057 H 0 0 0 0 0 0 0.9434 -1.1571 -2.4755 H 0 0 0 0 0 0 -0.9485 -0.6979 -1.6053 H 0 0 0 0 0 0 -1.8376 2.3094 -3.8021 H 0 0 0 0 0 0 -3.8702 3.6361 -3.5668 H 0 0 0 0 0 0 -5.1285 1.1418 -0.2675 H 0 0 0 0 0 0 -3.0696 -0.2014 -0.5084 H 0 0 0 0 0 0 -5.3469 5.0387 -2.4158 H 0 0 0 0 0 0 -6.1791 3.9748 -3.5552 H 0 0 0 0 0 0 -6.8960 6.8953 -2.8863 H 0 0 0 0 0 0 -9.0810 7.9482 -2.3444 H 0 0 0 0 0 0 -10.5356 4.1828 -0.8457 H 0 0 0 0 0 0 -8.3545 3.1197 -1.3837 H 0 0 0 0 0 0 1.8471 0.5409 -0.5574 H 0 0 0 0 0 0 2.1095 2.2813 1.2178 H 0 0 0 0 0 0 3.8904 2.0348 2.9409 H 0 0 0 0 0 0 5.4067 0.0603 2.8983 H 0 0 0 0 0 0 5.1375 -1.6783 1.1219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03082844 > -3.34762 > 7.14184e-05 > 1 $$$$ ZINC03084649 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.5227 -3.4700 0.9682 C 0 0 0 0 0 0 -0.4088 -2.9968 0.0571 C 0 0 0 0 0 0 -0.1974 -3.6147 -1.1917 C 0 0 0 0 0 0 0.8434 -3.1700 -2.0295 C 0 0 0 0 0 0 1.6699 -2.1032 -1.6268 C 0 0 0 0 0 0 1.4567 -1.4687 -0.3844 C 0 0 0 0 0 0 0.4202 -1.9308 0.4573 C 0 0 0 0 0 0 2.2424 -0.4416 0.0034 N 0 0 0 0 0 0 3.6593 -0.7140 0.2723 C 0 0 0 0 0 0 3.9422 -1.4073 1.6094 C 0 0 0 0 0 0 4.9081 -2.1614 1.7131 O 0 0 0 0 0 0 3.0848 -1.1570 2.6084 N 0 0 0 0 0 0 2.9908 -1.8751 3.7500 N 0 0 0 0 0 0 1.8762 -1.7551 4.3784 C 0 0 0 0 0 0 1.5620 -2.4986 5.6104 C 0 0 0 0 0 0 2.5879 -3.1122 6.3652 C 0 0 0 0 0 0 2.2828 -3.8226 7.5409 C 0 0 0 0 0 0 0.9477 -3.9260 7.9698 C 0 0 0 0 0 0 -0.0825 -3.3266 7.2207 C 0 0 0 0 0 0 0.2122 -2.6142 6.0314 C 0 0 0 0 0 0 -0.7614 -2.0234 5.2521 O 0 0 0 0 0 0 -2.1030 -2.4709 5.3740 C 0 0 0 0 0 0 -2.9571 -1.9341 4.2393 C 0 0 0 0 0 0 -2.7142 -0.6451 3.7170 C 0 0 0 0 0 0 -3.5049 -0.1459 2.6638 C 0 0 0 0 0 0 -4.5407 -0.9330 2.1264 C 0 0 0 0 0 0 -4.7932 -2.2154 2.6502 C 0 0 0 0 0 0 -4.0061 -2.7140 3.7076 C 0 0 0 0 0 0 -5.4968 -0.3275 0.8259 Cl 0 0 0 0 0 0 1.6307 1.0897 0.5476 S 0 0 0 0 0 0 1.2148 0.8549 1.9396 O 0 0 0 0 0 0 2.6656 2.0800 0.2197 O 0 0 0 0 0 0 0.1929 1.3730 -0.4864 C 0 0 0 0 0 0 0.3642 1.9012 -1.7805 C 0 0 0 0 0 0 -0.7615 2.1069 -2.6038 C 0 0 0 0 0 0 -2.0492 1.7816 -2.1298 C 0 0 0 0 0 0 -2.2159 1.2525 -0.8337 C 0 0 0 0 0 0 -1.0921 1.0489 -0.0078 C 0 0 0 0 0 0 -1.7307 -4.5292 0.8149 H 0 0 0 0 0 0 -1.2549 -3.3288 2.0162 H 0 0 0 0 0 0 -2.4349 -2.9071 0.7694 H 0 0 0 0 0 0 -0.8275 -4.4332 -1.5100 H 0 0 0 0 0 0 1.0080 -3.6477 -2.9843 H 0 0 0 0 0 0 2.4597 -1.7678 -2.2832 H 0 0 0 0 0 0 0.2554 -1.4728 1.4216 H 0 0 0 0 0 0 4.0771 -1.3329 -0.5215 H 0 0 0 0 0 0 4.2409 0.2069 0.2534 H 0 0 0 0 0 0 2.3308 -0.4970 2.4363 H 0 0 0 0 0 0 1.1036 -1.0919 3.9840 H 0 0 0 0 0 0 3.6177 -3.0370 6.0441 H 0 0 0 0 0 0 3.0752 -4.2851 8.1121 H 0 0 0 0 0 0 0.7133 -4.4675 8.8751 H 0 0 0 0 0 0 -1.0949 -3.4227 7.5813 H 0 0 0 0 0 0 -2.1385 -3.5619 5.3628 H 0 0 0 0 0 0 -2.5284 -2.1271 6.3177 H 0 0 0 0 0 0 -1.9174 -0.0375 4.1229 H 0 0 0 0 0 0 -3.3183 0.8417 2.2683 H 0 0 0 0 0 0 -5.5918 -2.8154 2.2388 H 0 0 0 0 0 0 -4.2066 -3.6991 4.1035 H 0 0 0 0 0 0 1.3577 2.1424 -2.1306 H 0 0 0 0 0 0 -0.6371 2.5118 -3.5980 H 0 0 0 0 0 0 -2.9119 1.9368 -2.7626 H 0 0 0 0 0 0 -3.2043 1.0007 -0.4768 H 0 0 0 0 0 0 -1.2044 0.6376 0.9842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 46 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 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03084649 > 2.94624 > 6.61788e-05 > 1 $$$$ ZINC03084651 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.9195 11.2459 2.6228 C 0 0 0 0 0 0 -3.1098 10.5049 2.0415 C 0 0 0 0 0 0 -4.4145 10.9576 2.3289 C 0 0 0 0 0 0 -5.5346 10.2892 1.8007 C 0 0 0 0 0 0 -5.3598 9.1660 0.9687 C 0 0 0 0 0 0 -4.0561 8.7020 0.6947 C 0 0 0 0 0 0 -2.9302 9.3622 1.2265 C 0 0 0 0 0 0 -1.5445 8.8209 0.9255 C 0 0 0 0 0 0 -6.4309 8.5231 0.4622 N 0 0 0 0 0 0 -7.1931 7.6550 1.3609 C 0 0 0 0 0 0 -6.4832 6.3504 1.7312 C 0 0 0 0 0 0 -6.5079 5.9544 2.8956 O 0 0 0 0 0 0 -5.8410 5.7114 0.7422 N 0 0 0 0 0 0 -4.9026 4.7591 0.9381 N 0 0 0 0 0 0 -4.2973 4.3163 -0.1055 C 0 0 0 0 0 0 -3.1553 3.3962 0.0031 C 0 0 0 0 0 0 -3.1530 2.2318 -0.7943 C 0 0 0 0 0 0 -2.0942 1.3088 -0.7081 C 0 0 0 0 0 0 -1.0248 1.5508 0.1726 C 0 0 0 0 0 0 -1.0084 2.7185 0.9587 C 0 0 0 0 0 0 -2.0681 3.6555 0.8799 C 0 0 0 0 0 0 -2.0590 4.8399 1.5851 O 0 0 0 0 0 0 -1.3573 4.8916 2.8181 C 0 0 0 0 0 0 -1.7479 6.1294 3.6038 C 0 0 0 0 0 0 -3.1045 6.5083 3.6771 C 0 0 0 0 0 0 -3.4860 7.6598 4.3909 C 0 0 0 0 0 0 -2.5105 8.4345 5.0456 C 0 0 0 0 0 0 -1.1559 8.0510 4.9918 C 0 0 0 0 0 0 -0.7737 6.8990 4.2744 C 0 0 0 0 0 0 -2.9699 9.8550 5.9097 Cl 0 0 0 0 0 0 -6.7379 8.3408 -1.2331 S 0 0 0 0 0 0 -5.9566 7.1611 -1.6385 O 0 0 0 0 0 0 -8.2004 8.3657 -1.3762 O 0 0 0 0 0 0 -6.0441 9.8251 -1.9616 C 0 0 0 0 0 0 -6.7987 11.0142 -1.9586 C 0 0 0 0 0 0 -6.2502 12.1890 -2.5116 C 0 0 0 0 0 0 -4.9521 12.1683 -3.0619 C 0 0 0 0 0 0 -4.2001 10.9754 -3.0619 C 0 0 0 0 0 0 -4.7469 9.7989 -2.5110 C 0 0 0 0 0 0 -1.2770 11.6201 1.8258 H 0 0 0 0 0 0 -2.2363 12.0961 3.2273 H 0 0 0 0 0 0 -1.3321 10.5866 3.2614 H 0 0 0 0 0 0 -4.5647 11.8200 2.9620 H 0 0 0 0 0 0 -6.5270 10.6483 2.0306 H 0 0 0 0 0 0 -3.9173 7.8211 0.0844 H 0 0 0 0 0 0 -0.9824 9.5280 0.3157 H 0 0 0 0 0 0 -0.9946 8.6426 1.8492 H 0 0 0 0 0 0 -1.5960 7.8727 0.3891 H 0 0 0 0 0 0 -8.1559 7.3960 0.9211 H 0 0 0 0 0 0 -7.4244 8.1949 2.2794 H 0 0 0 0 0 0 -5.8902 6.0998 -0.1972 H 0 0 0 0 0 0 -4.6234 4.6108 -1.1046 H 0 0 0 0 0 0 -3.9766 2.0333 -1.4651 H 0 0 0 0 0 0 -2.1052 0.4143 -1.3144 H 0 0 0 0 0 0 -0.2101 0.8440 0.2393 H 0 0 0 0 0 0 -0.1615 2.8872 1.6055 H 0 0 0 0 0 0 -1.5843 4.0135 3.4252 H 0 0 0 0 0 0 -0.2830 4.9060 2.6312 H 0 0 0 0 0 0 -3.8579 5.9177 3.1758 H 0 0 0 0 0 0 -4.5266 7.9477 4.4262 H 0 0 0 0 0 0 -0.4111 8.6452 5.4999 H 0 0 0 0 0 0 0.2672 6.6141 4.2352 H 0 0 0 0 0 0 -7.7905 11.0149 -1.5297 H 0 0 0 0 0 0 -6.8238 13.1049 -2.5117 H 0 0 0 0 0 0 -4.5314 13.0704 -3.4836 H 0 0 0 0 0 0 -3.2043 10.9634 -3.4813 H 0 0 0 0 0 0 -4.1781 8.8807 -2.4991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03084651 > 1.43995 > 0.000112125 > 1 $$$$ ZINC03090052 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.2542 -0.5267 -2.9805 C 0 0 0 0 0 0 1.6521 -0.7473 -3.0874 O 0 0 0 0 0 0 2.1408 -1.9994 -2.7738 C 0 0 0 0 0 0 1.3168 -3.1319 -2.5539 C 0 0 0 0 0 0 1.8865 -4.3829 -2.2471 C 0 0 0 0 0 0 3.2837 -4.5200 -2.1596 C 0 0 0 0 0 0 4.1108 -3.4034 -2.3757 C 0 0 0 0 0 0 3.5446 -2.1471 -2.6740 C 0 0 0 0 0 0 4.3495 -1.0885 -2.8782 N 0 0 0 0 0 0 4.9343 -0.9183 -4.2062 C 0 0 0 0 0 0 6.3885 -1.3785 -4.3279 C 0 0 0 0 0 0 6.6607 -2.3707 -5.0026 O 0 0 0 0 0 0 7.3032 -0.6509 -3.6725 N 0 0 0 0 0 0 8.6272 -0.9266 -3.6373 N 0 0 0 0 0 0 9.3425 -0.2144 -2.8421 C 0 0 0 0 0 0 10.7946 -0.4085 -2.7079 C 0 0 0 0 0 0 11.4841 -1.3950 -3.4485 C 0 0 0 0 0 0 12.8755 -1.5606 -3.3021 C 0 0 0 0 0 0 13.6051 -0.7386 -2.4082 C 0 0 0 0 0 0 12.9130 0.2426 -1.6721 C 0 0 0 0 0 0 11.5220 0.4088 -1.8177 C 0 0 0 0 0 0 14.9637 -0.8286 -2.2003 O 0 0 0 0 0 0 15.6966 -1.8023 -2.9335 C 0 0 0 0 0 0 17.1752 -1.7845 -2.5874 C 0 0 0 0 0 0 18.1265 -2.2152 -3.5367 C 0 0 0 0 0 0 19.4985 -2.2177 -3.2151 C 0 0 0 0 0 0 19.9253 -1.7957 -1.9414 C 0 0 0 0 0 0 18.9795 -1.3734 -0.9880 C 0 0 0 0 0 0 17.6074 -1.3706 -1.3088 C 0 0 0 0 0 0 21.6045 -1.7998 -1.5489 Cl 0 0 0 0 0 0 4.8930 -0.0451 -1.6059 S 0 0 0 0 0 0 5.5319 1.1049 -2.2675 O 0 0 0 0 0 0 5.6701 -0.9046 -0.7023 O 0 0 0 0 0 0 3.3865 0.4813 -0.7908 C 0 0 0 0 0 0 2.8454 -0.3033 0.2467 C 0 0 0 0 0 0 1.6499 0.1004 0.8750 C 0 0 0 0 0 0 1.0047 1.2853 0.4650 C 0 0 0 0 0 0 1.5510 2.0683 -0.5728 C 0 0 0 0 0 0 2.7455 1.6657 -1.2041 C 0 0 0 0 0 0 0.0434 0.5270 -3.1619 H 0 0 0 0 0 0 -0.2986 -1.1061 -3.7208 H 0 0 0 0 0 0 -0.1123 -0.7675 -1.9815 H 0 0 0 0 0 0 0.2421 -3.0692 -2.6224 H 0 0 0 0 0 0 1.2503 -5.2410 -2.0846 H 0 0 0 0 0 0 3.7242 -5.4795 -1.9300 H 0 0 0 0 0 0 5.1848 -3.5100 -2.3084 H 0 0 0 0 0 0 4.3437 -1.4644 -4.9435 H 0 0 0 0 0 0 4.8682 0.1280 -4.5041 H 0 0 0 0 0 0 6.9844 0.1286 -3.1059 H 0 0 0 0 0 0 8.8760 0.5637 -2.2345 H 0 0 0 0 0 0 10.9470 -2.0342 -4.1355 H 0 0 0 0 0 0 13.3554 -2.3281 -3.8892 H 0 0 0 0 0 0 13.4586 0.8750 -0.9871 H 0 0 0 0 0 0 11.0184 1.1693 -1.2387 H 0 0 0 0 0 0 15.3143 -2.8014 -2.7184 H 0 0 0 0 0 0 15.5839 -1.6187 -4.0034 H 0 0 0 0 0 0 17.8072 -2.5433 -4.5153 H 0 0 0 0 0 0 20.2260 -2.5441 -3.9438 H 0 0 0 0 0 0 19.3076 -1.0524 -0.0103 H 0 0 0 0 0 0 16.8862 -1.0479 -0.5715 H 0 0 0 0 0 0 3.3491 -1.2115 0.5458 H 0 0 0 0 0 0 1.2299 -0.4987 1.6703 H 0 0 0 0 0 0 0.0890 1.5950 0.9489 H 0 0 0 0 0 0 1.0546 2.9756 -0.8858 H 0 0 0 0 0 0 3.1715 2.2516 -2.0055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03090052 > -1.8523 > 8.85004e-05 > 1 $$$$ ZINC03090757 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0312 9.3762 1.2691 C 0 0 0 0 0 0 -0.2230 8.0324 0.8519 O 0 0 0 0 0 0 -1.5028 7.5154 0.8390 C 0 0 0 0 0 0 -2.6207 8.2111 1.3578 C 0 0 0 0 0 0 -3.9092 7.6356 1.3576 C 0 0 0 0 0 0 -4.1018 6.3272 0.8525 C 0 0 0 0 0 0 -2.9856 5.6334 0.3271 C 0 0 0 0 0 0 -1.7031 6.2209 0.2991 C 0 0 0 0 0 0 -0.5914 5.4234 -0.2911 C 0 0 0 0 0 0 -0.3930 4.2619 0.0721 O 0 0 0 0 0 0 0.2270 6.0457 -1.3787 C 0 0 0 0 0 0 1.5004 5.5081 -1.6777 C 0 0 0 0 0 0 2.2914 6.0620 -2.7035 C 0 0 0 0 0 0 1.8142 7.1576 -3.4470 C 0 0 0 0 0 0 0.5446 7.6962 -3.1666 C 0 0 0 0 0 0 -0.2468 7.1417 -2.1413 C 0 0 0 0 0 0 -5.3761 5.7978 0.8608 O 0 0 0 0 0 0 -5.5398 4.4159 0.5778 C 0 0 0 0 0 0 -5.0497 8.4211 1.9336 C 0 0 0 0 0 0 -5.6771 8.0037 2.9056 O 0 0 0 0 0 0 -5.2890 9.5824 1.3033 N 0 0 0 0 0 0 -6.2926 10.5537 1.5762 C 0 0 0 0 0 0 -6.8631 10.7256 2.8615 C 0 0 0 0 0 0 -7.8565 11.6994 3.0794 C 0 0 0 0 0 0 -8.2896 12.5162 2.0192 C 0 0 0 0 0 0 -7.7177 12.3661 0.7427 C 0 0 0 0 0 0 -6.7143 11.4013 0.5232 C 0 0 0 0 0 0 -5.9994 11.2663 -1.0887 S 0 0 0 0 0 0 -5.0692 12.7730 -1.1624 C 0 0 0 0 0 0 -5.6781 13.8806 -1.7884 C 0 0 0 0 0 0 -5.0199 15.1228 -1.8472 C 0 0 0 0 0 0 -3.7438 15.2664 -1.2747 C 0 0 0 0 0 0 -3.1268 14.1632 -0.6543 C 0 0 0 0 0 0 -3.7699 12.9051 -0.5984 C 0 0 0 0 0 0 -3.0659 11.7859 0.0513 N 0 3 0 0 0 0 -2.4708 12.0185 1.0983 O 0 0 0 0 0 0 -3.0759 10.6858 -0.4903 O 0 5 0 0 0 0 -0.5904 10.0692 0.6407 H 0 0 0 0 0 0 -0.3151 9.5187 2.3125 H 0 0 0 0 0 0 1.0244 9.6314 1.1787 H 0 0 0 0 0 0 -2.5118 9.1973 1.7832 H 0 0 0 0 0 0 -3.0909 4.6390 -0.0804 H 0 0 0 0 0 0 1.8764 4.6650 -1.1142 H 0 0 0 0 0 0 3.2642 5.6443 -2.9195 H 0 0 0 0 0 0 2.4208 7.5823 -4.2339 H 0 0 0 0 0 0 0.1751 8.5346 -3.7392 H 0 0 0 0 0 0 -1.2205 7.5686 -1.9480 H 0 0 0 0 0 0 -6.5788 4.1359 0.7507 H 0 0 0 0 0 0 -5.3085 4.1932 -0.4644 H 0 0 0 0 0 0 -4.9196 3.7971 1.2280 H 0 0 0 0 0 0 -4.7704 9.7111 0.4448 H 0 0 0 0 0 0 -6.5524 10.1178 3.6986 H 0 0 0 0 0 0 -8.2890 11.8133 4.0633 H 0 0 0 0 0 0 -9.0575 13.2579 2.1860 H 0 0 0 0 0 0 -8.0490 12.9965 -0.0689 H 0 0 0 0 0 0 -6.6624 13.7773 -2.2225 H 0 0 0 0 0 0 -5.4970 15.9657 -2.3274 H 0 0 0 0 0 0 -3.2368 16.2206 -1.3133 H 0 0 0 0 0 0 -2.1440 14.2770 -0.2193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 42 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 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 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 48 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 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 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03090757 > 52.5251 > 8.49562e-05 > 1 $$$$ ZINC03112656 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.1503 -2.4205 -1.4800 C 0 0 0 0 0 0 -0.9281 -2.0686 -2.9357 C 0 0 0 0 0 0 -1.6422 -1.0006 -3.5192 C 0 0 0 0 0 0 -1.4303 -0.6645 -4.8710 C 0 0 0 0 0 0 -0.5057 -1.4026 -5.6353 C 0 0 0 0 0 0 0.2051 -2.4734 -5.0604 C 0 0 0 0 0 0 -0.0027 -2.8032 -3.7069 C 0 0 0 0 0 0 -0.2120 -0.9575 -7.3497 S 0 0 0 0 0 0 -1.4513 -1.2074 -8.0957 O 0 0 0 0 0 0 1.0694 -1.5338 -7.7907 O 0 0 0 0 0 0 -0.0044 0.7461 -7.3156 N 0 0 2 0 0 0 1.3016 1.3563 -7.0281 C 0 0 1 0 0 0 1.9821 1.0549 -7.8261 H 0 0 0 0 0 0 1.1868 2.8977 -7.0696 C 0 0 0 0 0 0 0.7417 3.4360 -8.4201 C 0 0 0 0 0 0 1.6540 3.4876 -9.4956 C 0 0 0 0 0 0 1.2447 3.9845 -10.7482 C 0 0 0 0 0 0 -0.0772 4.4339 -10.9306 C 0 0 0 0 0 0 -0.9897 4.3874 -9.8592 C 0 0 0 0 0 0 -0.5815 3.8909 -8.6060 C 0 0 0 0 0 0 1.9245 0.8908 -5.7060 C 0 0 0 0 0 0 1.6961 1.5107 -4.6687 O 0 0 0 0 0 0 2.6688 -0.2223 -5.7688 N 0 0 0 0 0 0 3.2324 -0.8392 -4.7032 N 0 0 0 0 0 0 3.8296 -1.9544 -4.9338 C 0 0 0 0 0 0 4.4672 -2.7825 -3.8893 C 0 0 0 0 0 0 5.5019 -3.6468 -4.3134 C 0 0 0 0 0 0 6.1801 -4.4696 -3.3968 C 0 0 0 0 0 0 5.8234 -4.4405 -2.0391 C 0 0 0 0 0 0 4.7868 -3.5958 -1.6027 C 0 0 0 0 0 0 4.0920 -2.7599 -2.5153 C 0 0 0 0 0 0 3.0437 -1.9541 -2.1208 O 0 0 0 0 0 0 2.8383 -1.7096 -0.7350 C 0 0 0 0 0 0 1.7659 -0.6638 -0.4880 C 0 0 0 0 0 0 1.3995 0.2423 -1.5054 C 0 0 0 0 0 0 0.4097 1.2148 -1.2705 C 0 0 0 0 0 0 -0.2165 1.2921 -0.0116 C 0 0 0 0 0 0 0.1518 0.3970 1.0120 C 0 0 0 0 0 0 1.1426 -0.5769 0.7750 C 0 0 0 0 0 0 -1.9864 -3.1124 -1.3803 H 0 0 0 0 0 0 -0.2622 -2.8865 -1.0524 H 0 0 0 0 0 0 -1.3697 -1.5259 -0.8964 H 0 0 0 0 0 0 -2.3467 -0.4323 -2.9291 H 0 0 0 0 0 0 -1.9745 0.1503 -5.3225 H 0 0 0 0 0 0 0.9164 -3.0262 -5.6552 H 0 0 0 0 0 0 0.5586 -3.6123 -3.2621 H 0 0 0 0 0 0 -0.8030 1.2308 -6.9168 H 0 0 0 0 0 0 0.5000 3.2483 -6.2974 H 0 0 0 0 0 0 2.1513 3.3477 -6.8273 H 0 0 0 0 0 0 2.6702 3.1443 -9.3665 H 0 0 0 0 0 0 1.9445 4.0193 -11.5706 H 0 0 0 0 0 0 -0.3917 4.8128 -11.8922 H 0 0 0 0 0 0 -2.0043 4.7311 -9.9996 H 0 0 0 0 0 0 -1.2907 3.8593 -7.7919 H 0 0 0 0 0 0 2.7138 -0.7197 -6.6507 H 0 0 0 0 0 0 3.8936 -2.3247 -5.9586 H 0 0 0 0 0 0 5.7931 -3.6772 -5.3536 H 0 0 0 0 0 0 6.9738 -5.1204 -3.7353 H 0 0 0 0 0 0 6.3407 -5.0714 -1.3305 H 0 0 0 0 0 0 4.5356 -3.6177 -0.5539 H 0 0 0 0 0 0 3.7625 -1.3619 -0.2707 H 0 0 0 0 0 0 2.5332 -2.6334 -0.2416 H 0 0 0 0 0 0 1.8731 0.1920 -2.4756 H 0 0 0 0 0 0 0.1399 1.8979 -2.0634 H 0 0 0 0 0 0 -0.9741 2.0408 0.1685 H 0 0 0 0 0 0 -0.3240 0.4597 1.9798 H 0 0 0 0 0 0 1.4228 -1.2583 1.5648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03112656 > 12_S_11_21_14_13 > -0.148539 > 6.69735e-05 > 1 > 11_S_8_12_47 > 12_S_11_21_14_13 $$$$ ZINC03112658 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -8.8725 11.0918 -3.9275 C 0 0 0 0 0 0 -7.9062 10.5099 -2.9171 C 0 0 0 0 0 0 -7.7101 11.1570 -1.6782 C 0 0 0 0 0 0 -6.8253 10.6097 -0.7280 C 0 0 0 0 0 0 -6.1373 9.4183 -1.0226 C 0 0 0 0 0 0 -6.3237 8.7684 -2.2585 C 0 0 0 0 0 0 -7.2124 9.3150 -3.2059 C 0 0 0 0 0 0 -5.0085 8.7347 0.1892 S 0 0 0 0 0 0 -4.3575 9.8284 0.9206 O 0 0 0 0 0 0 -4.2091 7.6764 -0.4478 O 0 0 0 0 0 0 -6.0524 7.9641 1.3022 N 0 0 1 0 0 0 -6.6862 6.6880 0.9417 C 0 0 2 0 0 0 -6.7091 6.6051 -0.1458 H 0 0 0 0 0 0 -8.1519 6.6659 1.4311 C 0 0 0 0 0 0 -9.0178 7.7371 0.7869 C 0 0 0 0 0 0 -9.2961 8.9370 1.4752 C 0 0 0 0 0 0 -10.1090 9.9218 0.8811 C 0 0 0 0 0 0 -10.6462 9.7112 -0.4034 C 0 0 0 0 0 0 -10.3673 8.5168 -1.0951 C 0 0 0 0 0 0 -9.5553 7.5312 -0.5014 C 0 0 0 0 0 0 -5.8837 5.4783 1.4452 C 0 0 0 0 0 0 -6.3851 4.6744 2.2295 O 0 0 0 0 0 0 -4.6249 5.3869 0.9987 N 0 0 0 0 0 0 -3.7449 4.4186 1.3413 N 0 0 0 0 0 0 -2.5591 4.5386 0.8582 C 0 0 0 0 0 0 -1.4780 3.5734 1.1391 C 0 0 0 0 0 0 -1.7240 2.4359 1.9441 C 0 0 0 0 0 0 -0.6974 1.5142 2.2180 C 0 0 0 0 0 0 0.5874 1.7219 1.6883 C 0 0 0 0 0 0 0.8454 2.8495 0.8868 C 0 0 0 0 0 0 -0.1805 3.7875 0.6032 C 0 0 0 0 0 0 0.0202 4.9094 -0.1771 O 0 0 0 0 0 0 1.3289 5.2100 -0.6429 C 0 0 0 0 0 0 1.3684 6.5151 -1.4187 C 0 0 0 0 0 0 0.3825 7.5055 -1.2138 C 0 0 0 0 0 0 0.4358 8.7188 -1.9271 C 0 0 0 0 0 0 1.4783 8.9513 -2.8448 C 0 0 0 0 0 0 2.4686 7.9706 -3.0470 C 0 0 0 0 0 0 2.4150 6.7567 -2.3337 C 0 0 0 0 0 0 -8.8500 12.1817 -3.9017 H 0 0 0 0 0 0 -8.6215 10.7746 -4.9400 H 0 0 0 0 0 0 -9.8883 10.7636 -3.7058 H 0 0 0 0 0 0 -8.2446 12.0668 -1.4458 H 0 0 0 0 0 0 -6.6724 11.0901 0.2273 H 0 0 0 0 0 0 -5.7858 7.8572 -2.4741 H 0 0 0 0 0 0 -7.3590 8.8132 -4.1516 H 0 0 0 0 0 0 -5.6291 7.9323 2.2283 H 0 0 0 0 0 0 -8.6032 5.6953 1.2166 H 0 0 0 0 0 0 -8.1887 6.7725 2.5164 H 0 0 0 0 0 0 -8.8850 9.1066 2.4600 H 0 0 0 0 0 0 -10.3194 10.8391 1.4114 H 0 0 0 0 0 0 -11.2678 10.4675 -0.8600 H 0 0 0 0 0 0 -10.7749 8.3572 -2.0825 H 0 0 0 0 0 0 -9.3498 6.6166 -1.0385 H 0 0 0 0 0 0 -4.2748 6.1188 0.3814 H 0 0 0 0 0 0 -2.3245 5.3874 0.2126 H 0 0 0 0 0 0 -2.7073 2.2633 2.3591 H 0 0 0 0 0 0 -0.8986 0.6497 2.8344 H 0 0 0 0 0 0 1.3774 1.0149 1.8971 H 0 0 0 0 0 0 1.8450 2.9698 0.4993 H 0 0 0 0 0 0 2.0186 5.2965 0.1982 H 0 0 0 0 0 0 1.6817 4.4077 -1.2929 H 0 0 0 0 0 0 -0.4203 7.3394 -0.5094 H 0 0 0 0 0 0 -0.3242 9.4703 -1.7672 H 0 0 0 0 0 0 1.5188 9.8827 -3.3911 H 0 0 0 0 0 0 3.2701 8.1502 -3.7488 H 0 0 0 0 0 0 3.1796 6.0102 -2.4921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03112658 > 12_R_11_21_14_13 > -4.03672 > 0.000135888 > 1 > 11_R_8_12_47 > 12_R_11_21_14_13 $$$$ ZINC03112665 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.2484 -0.6472 -3.0491 C 0 0 0 0 0 0 1.6481 -0.8695 -3.1244 O 0 0 0 0 0 0 2.1424 -2.0754 -2.6699 C 0 0 0 0 0 0 1.3239 -3.1807 -2.3265 C 0 0 0 0 0 0 1.8992 -4.3858 -1.8787 C 0 0 0 0 0 0 3.2967 -4.5038 -1.7715 C 0 0 0 0 0 0 4.1185 -3.4138 -2.1093 C 0 0 0 0 0 0 3.5466 -2.2025 -2.5493 C 0 0 0 0 0 0 4.3465 -1.1690 -2.8689 N 0 0 0 0 0 0 4.9367 -1.1469 -4.2053 C 0 0 0 0 0 0 6.3928 -1.6126 -4.2685 C 0 0 0 0 0 0 6.6710 -2.6725 -4.8278 O 0 0 0 0 0 0 7.3021 -0.8135 -3.6938 N 0 0 0 0 0 0 8.6269 -1.0783 -3.6228 N 0 0 0 0 0 0 9.3355 -0.2800 -2.9074 C 0 0 0 0 0 0 10.7879 -0.4507 -2.7463 C 0 0 0 0 0 0 11.4866 -1.5070 -3.3732 C 0 0 0 0 0 0 12.8781 -1.6478 -3.2030 C 0 0 0 0 0 0 13.5984 -0.7303 -2.3989 C 0 0 0 0 0 0 12.8971 0.3204 -1.7760 C 0 0 0 0 0 0 11.5060 0.4617 -1.9455 C 0 0 0 0 0 0 14.9564 -0.7893 -2.1762 O 0 0 0 0 0 0 15.6962 -1.8404 -2.7886 C 0 0 0 0 0 0 17.1818 -1.7913 -2.4611 C 0 0 0 0 0 0 17.7003 -0.7800 -1.6205 C 0 0 0 0 0 0 19.0755 -0.7372 -1.3187 C 0 0 0 0 0 0 19.9441 -1.7060 -1.8552 C 0 0 0 0 0 0 19.4350 -2.7165 -2.6930 C 0 0 0 0 0 0 18.0601 -2.7626 -2.9972 C 0 0 0 0 0 0 17.4758 -4.0198 -4.0295 Cl 0 0 0 0 0 0 4.8789 0.0147 -1.7207 S 0 0 0 0 0 0 5.5171 1.0850 -2.5053 O 0 0 0 0 0 0 5.6539 -0.7327 -0.7210 O 0 0 0 0 0 0 3.3657 0.6237 -0.9787 C 0 0 0 0 0 0 2.8220 -0.0399 0.1388 C 0 0 0 0 0 0 1.6215 0.4273 0.7109 C 0 0 0 0 0 0 0.9736 1.5546 0.1650 C 0 0 0 0 0 0 1.5225 2.2165 -0.9526 C 0 0 0 0 0 0 2.7221 1.7501 -1.5278 C 0 0 0 0 0 0 -0.2973 -1.3100 -3.7216 H 0 0 0 0 0 0 -0.1216 -0.7758 -2.0309 H 0 0 0 0 0 0 0.0324 0.3780 -3.3493 H 0 0 0 0 0 0 0.2491 -3.1326 -2.4053 H 0 0 0 0 0 0 1.2671 -5.2240 -1.6227 H 0 0 0 0 0 0 3.7417 -5.4287 -1.4339 H 0 0 0 0 0 0 5.1928 -3.5058 -2.0269 H 0 0 0 0 0 0 4.3511 -1.7747 -4.8787 H 0 0 0 0 0 0 4.8685 -0.1411 -4.6194 H 0 0 0 0 0 0 6.9781 0.0230 -3.2188 H 0 0 0 0 0 0 8.8627 0.5576 -2.3906 H 0 0 0 0 0 0 10.9569 -2.2196 -3.9903 H 0 0 0 0 0 0 13.3654 -2.4711 -3.7022 H 0 0 0 0 0 0 13.4352 1.0256 -1.1598 H 0 0 0 0 0 0 10.9951 1.2769 -1.4540 H 0 0 0 0 0 0 15.3078 -2.8046 -2.4567 H 0 0 0 0 0 0 15.5860 -1.7829 -3.8728 H 0 0 0 0 0 0 17.0451 -0.0300 -1.2015 H 0 0 0 0 0 0 19.4624 0.0400 -0.6750 H 0 0 0 0 0 0 20.9993 -1.6748 -1.6248 H 0 0 0 0 0 0 20.0999 -3.4610 -3.1057 H 0 0 0 0 0 0 3.3277 -0.9057 0.5422 H 0 0 0 0 0 0 1.1994 -0.0791 1.5673 H 0 0 0 0 0 0 0.0539 1.9131 0.6057 H 0 0 0 0 0 0 1.0241 3.0798 -1.3697 H 0 0 0 0 0 0 3.1502 2.2426 -2.3887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03112665 > 0.453091 > 9.32343e-05 > 1 $$$$ ZINC03112693 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -11.1791 6.9386 -1.3692 C 0 0 0 0 0 0 -9.8554 6.2732 -1.6841 C 0 0 0 0 0 0 -9.6614 4.9083 -1.3892 C 0 0 0 0 0 0 -8.4293 4.2905 -1.6793 C 0 0 0 0 0 0 -7.3794 5.0337 -2.2592 C 0 0 0 0 0 0 -7.5783 6.3977 -2.5587 C 0 0 0 0 0 0 -8.8101 7.0167 -2.2692 C 0 0 0 0 0 0 -6.0554 4.3701 -2.5942 C 0 0 0 0 0 0 -5.7833 3.2549 -1.7537 O 0 0 0 0 0 0 -4.6156 2.5529 -1.9543 C 0 0 0 0 0 0 -4.3775 1.4587 -1.1001 C 0 0 0 0 0 0 -3.2103 0.6811 -1.2292 C 0 0 0 0 0 0 -2.2550 0.9867 -2.2208 C 0 0 0 0 0 0 -2.4892 2.0833 -3.0811 C 0 0 0 0 0 0 -3.6573 2.8602 -2.9513 C 0 0 0 0 0 0 -1.0430 0.1607 -2.3323 C 0 0 0 0 0 0 -0.1311 0.3963 -3.2068 N 0 0 0 0 0 0 0.9412 -0.4284 -3.2022 N 0 0 0 0 0 0 2.0088 -0.3057 -4.0001 C 0 0 0 0 0 0 2.1059 0.5512 -4.8773 O 0 0 0 0 0 0 3.1619 -1.2864 -3.7616 C 0 0 0 0 0 0 3.9026 -1.0991 -2.5109 N 0 0 0 0 0 0 5.0244 -0.3406 -2.5129 C 0 0 0 0 0 0 5.0381 0.9523 -3.0844 C 0 0 0 0 0 0 6.2095 1.7334 -3.0740 C 0 0 0 0 0 0 7.4002 1.2342 -2.4937 C 0 0 0 0 0 0 7.3878 -0.0566 -1.9333 C 0 0 0 0 0 0 6.2171 -0.8375 -1.9441 C 0 0 0 0 0 0 8.5883 1.9282 -2.4378 O 0 0 0 0 0 0 8.6336 3.2250 -3.0150 C 0 0 0 0 0 0 3.2818 -1.9068 -1.0939 S 0 0 0 0 0 0 4.1913 -3.0323 -0.8376 O 0 0 0 0 0 0 1.8479 -2.1405 -1.3318 O 0 0 0 0 0 0 3.4604 -0.6672 0.1878 C 0 0 0 0 0 0 2.6037 0.4513 0.1862 C 0 0 0 0 0 0 2.7498 1.4421 1.1777 C 0 0 0 0 0 0 3.7502 1.3097 2.1625 C 0 0 0 0 0 0 4.6068 0.1895 2.1584 C 0 0 0 0 0 0 4.4633 -0.8031 1.1678 C 0 0 0 0 0 0 -11.1629 7.3476 -0.3588 H 0 0 0 0 0 0 -11.3825 7.7517 -2.0666 H 0 0 0 0 0 0 -12.0000 6.2242 -1.4381 H 0 0 0 0 0 0 -10.4549 4.3284 -0.9403 H 0 0 0 0 0 0 -8.2902 3.2429 -1.4539 H 0 0 0 0 0 0 -6.7849 6.9747 -3.0107 H 0 0 0 0 0 0 -8.9482 8.0634 -2.4988 H 0 0 0 0 0 0 -5.2586 5.1090 -2.4938 H 0 0 0 0 0 0 -6.0951 4.0535 -3.6375 H 0 0 0 0 0 0 -5.1020 1.2154 -0.3367 H 0 0 0 0 0 0 -3.0565 -0.1522 -0.5589 H 0 0 0 0 0 0 -1.7721 2.3362 -3.8497 H 0 0 0 0 0 0 -3.7916 3.6865 -3.6321 H 0 0 0 0 0 0 -0.9330 -0.6747 -1.6378 H 0 0 0 0 0 0 0.9610 -1.1561 -2.4894 H 0 0 0 0 0 0 3.8488 -1.2218 -4.6067 H 0 0 0 0 0 0 2.7659 -2.3022 -3.7932 H 0 0 0 0 0 0 4.1495 1.3755 -3.5273 H 0 0 0 0 0 0 6.1643 2.7155 -3.5185 H 0 0 0 0 0 0 8.2909 -0.4540 -1.4940 H 0 0 0 0 0 0 6.2543 -1.8291 -1.5183 H 0 0 0 0 0 0 9.6364 3.6358 -2.8983 H 0 0 0 0 0 0 8.4125 3.1941 -4.0828 H 0 0 0 0 0 0 7.9392 3.9058 -2.5209 H 0 0 0 0 0 0 1.8472 0.5469 -0.5792 H 0 0 0 0 0 0 2.0981 2.3043 1.1804 H 0 0 0 0 0 0 3.8632 2.0712 2.9216 H 0 0 0 0 0 0 5.3750 0.0928 2.9124 H 0 0 0 0 0 0 5.1172 -1.6631 1.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 29 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03112693 > -2.9428 > 7.32195e-05 > 1 $$$$ ZINC03112702 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -7.1694 5.9826 -5.0150 C 0 0 0 0 0 0 -6.1202 5.0227 -4.4939 C 0 0 0 0 0 0 -4.7787 5.4398 -4.3554 C 0 0 0 0 0 0 -3.8095 4.5512 -3.8475 C 0 0 0 0 0 0 -4.1894 3.2461 -3.4738 C 0 0 0 0 0 0 -5.5226 2.8202 -3.6283 C 0 0 0 0 0 0 -6.4889 3.7083 -4.1397 C 0 0 0 0 0 0 -3.0155 2.1076 -2.7263 S 0 0 0 0 0 0 -2.3312 1.3955 -3.8119 O 0 0 0 0 0 0 -3.7077 1.3735 -1.6542 O 0 0 0 0 0 0 -1.8313 3.0890 -1.9613 N 0 0 2 0 0 0 -2.0324 3.6173 -0.6033 C 0 0 1 0 0 0 -2.1916 2.7661 0.0608 H 0 0 0 0 0 0 -0.7592 4.3511 -0.1232 C 0 0 0 0 0 0 0.4625 3.4499 -0.0414 C 0 0 0 0 0 0 0.6137 2.5623 1.0453 C 0 0 0 0 0 0 1.7434 1.7250 1.1239 C 0 0 0 0 0 0 2.7274 1.7725 0.1178 C 0 0 0 0 0 0 2.5818 2.6587 -0.9667 C 0 0 0 0 0 0 1.4527 3.4968 -1.0461 C 0 0 0 0 0 0 -3.2654 4.5191 -0.4890 C 0 0 0 0 0 0 -3.1580 5.7328 -0.6604 O 0 0 0 0 0 0 -4.4336 3.8982 -0.2743 N 0 0 0 0 0 0 -5.6362 4.5031 -0.4066 N 0 0 0 0 0 0 -6.6749 3.7470 -0.4197 C 0 0 0 0 0 0 -8.0208 4.2790 -0.6806 C 0 0 0 0 0 0 -8.2318 5.6416 -0.9908 C 0 0 0 0 0 0 -9.5272 6.1233 -1.2626 C 0 0 0 0 0 0 -10.6391 5.2463 -1.2298 C 0 0 0 0 0 0 -10.4232 3.8894 -0.9197 C 0 0 0 0 0 0 -9.1284 3.4067 -0.6477 C 0 0 0 0 0 0 -11.9378 5.6261 -1.4857 O 0 0 0 0 0 0 -12.1980 6.9944 -1.7760 C 0 0 0 0 0 0 -13.6701 7.2566 -2.0402 C 0 0 0 0 0 0 -14.5021 6.2354 -2.5476 C 0 0 0 0 0 0 -15.8625 6.4920 -2.8085 C 0 0 0 0 0 0 -16.3963 7.7730 -2.5690 C 0 0 0 0 0 0 -15.5686 8.7976 -2.0707 C 0 0 0 0 0 0 -14.2081 8.5405 -1.8098 C 0 0 0 0 0 0 -6.8274 7.0159 -4.9499 H 0 0 0 0 0 0 -7.3990 5.7617 -6.0576 H 0 0 0 0 0 0 -8.0883 5.8965 -4.4336 H 0 0 0 0 0 0 -4.4891 6.4462 -4.6219 H 0 0 0 0 0 0 -2.7906 4.8818 -3.7228 H 0 0 0 0 0 0 -5.7973 1.8175 -3.3350 H 0 0 0 0 0 0 -7.5144 3.3832 -4.2436 H 0 0 0 0 0 0 -1.3451 3.7058 -2.6058 H 0 0 0 0 0 0 -0.9296 4.7810 0.8655 H 0 0 0 0 0 0 -0.5394 5.1982 -0.7751 H 0 0 0 0 0 0 -0.1360 2.5170 1.8219 H 0 0 0 0 0 0 1.8546 1.0441 1.9553 H 0 0 0 0 0 0 3.5926 1.1282 0.1769 H 0 0 0 0 0 0 3.3358 2.6937 -1.7396 H 0 0 0 0 0 0 1.3509 4.1709 -1.8838 H 0 0 0 0 0 0 -4.4411 2.8860 -0.2198 H 0 0 0 0 0 0 -6.5745 2.6724 -0.2559 H 0 0 0 0 0 0 -7.3967 6.3274 -1.0292 H 0 0 0 0 0 0 -9.6368 7.1711 -1.4954 H 0 0 0 0 0 0 -11.2644 3.2121 -0.8916 H 0 0 0 0 0 0 -8.9944 2.3599 -0.4167 H 0 0 0 0 0 0 -11.8761 7.6155 -0.9384 H 0 0 0 0 0 0 -11.6405 7.3033 -2.6615 H 0 0 0 0 0 0 -14.0977 5.2511 -2.7360 H 0 0 0 0 0 0 -16.4956 5.7055 -3.1929 H 0 0 0 0 0 0 -17.4399 7.9696 -2.7689 H 0 0 0 0 0 0 -15.9773 9.7812 -1.8891 H 0 0 0 0 0 0 -13.5787 9.3322 -1.4302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03112702 > 12_S_11_21_14_13 > -5.99369 > 7.93185e-05 > 1 > 11_S_8_12_47 > 12_S_11_21_14_13 $$$$ ZINC03112704 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.1743 5.5811 3.1985 C 0 0 0 0 0 0 1.7079 4.1415 3.2565 C 0 0 0 0 0 0 0.3935 3.8443 3.6761 C 0 0 0 0 0 0 -0.0500 2.5075 3.7147 C 0 0 0 0 0 0 0.8247 1.4725 3.3359 C 0 0 0 0 0 0 2.1396 1.7601 2.9200 C 0 0 0 0 0 0 2.5801 3.0981 2.8782 C 0 0 0 0 0 0 0.2533 -0.2247 3.3952 S 0 0 0 0 0 0 -0.6903 -0.3841 4.5082 O 0 0 0 0 0 0 1.4102 -1.1237 3.2560 O 0 0 0 0 0 0 -0.6636 -0.3760 1.9613 N 0 0 1 0 0 0 0.0234 -0.4987 0.6683 C 0 0 2 0 0 0 1.0265 -0.0812 0.7655 H 0 0 0 0 0 0 -0.7134 0.3333 -0.4055 C 0 0 0 0 0 0 -0.7329 1.8234 -0.1027 C 0 0 0 0 0 0 -1.8726 2.4167 0.4805 C 0 0 0 0 0 0 -1.8921 3.7990 0.7491 C 0 0 0 0 0 0 -0.7722 4.5935 0.4365 C 0 0 0 0 0 0 0.3684 4.0043 -0.1421 C 0 0 0 0 0 0 0.3882 2.6223 -0.4119 C 0 0 0 0 0 0 0.2103 -1.9644 0.2469 C 0 0 0 0 0 0 -0.2776 -2.3823 -0.8019 O 0 0 0 0 0 0 0.9010 -2.7355 1.0969 N 0 0 0 0 0 0 1.1573 -4.0513 0.9135 N 0 0 0 0 0 0 1.7911 -4.6515 1.8570 C 0 0 0 0 0 0 2.1352 -6.0802 1.7859 C 0 0 0 0 0 0 1.7877 -6.8741 0.6695 C 0 0 0 0 0 0 2.1294 -8.2402 0.6263 C 0 0 0 0 0 0 2.8277 -8.8390 1.7037 C 0 0 0 0 0 0 3.1716 -8.0432 2.8137 C 0 0 0 0 0 0 2.8303 -6.6775 2.8580 C 0 0 0 0 0 0 3.2029 -10.1634 1.7484 O 0 0 0 0 0 0 2.8560 -11.0021 0.6529 C 0 0 0 0 0 0 3.3409 -12.4283 0.8444 C 0 0 0 0 0 0 2.6709 -13.4912 0.2023 C 0 0 0 0 0 0 3.1259 -14.8154 0.3592 C 0 0 0 0 0 0 4.2570 -15.0822 1.1546 C 0 0 0 0 0 0 4.9343 -14.0241 1.7909 C 0 0 0 0 0 0 4.4792 -12.7002 1.6336 C 0 0 0 0 0 0 1.7291 6.1654 4.0044 H 0 0 0 0 0 0 3.2583 5.6475 3.2949 H 0 0 0 0 0 0 1.8851 6.0302 2.2480 H 0 0 0 0 0 0 -0.2830 4.6381 3.9584 H 0 0 0 0 0 0 -1.0559 2.2669 4.0262 H 0 0 0 0 0 0 2.8023 0.9563 2.6361 H 0 0 0 0 0 0 3.5870 3.3187 2.5537 H 0 0 0 0 0 0 -1.3987 -1.0723 2.0744 H 0 0 0 0 0 0 -1.7364 -0.0268 -0.5256 H 0 0 0 0 0 0 -0.2378 0.1944 -1.3782 H 0 0 0 0 0 0 -2.7345 1.8129 0.7258 H 0 0 0 0 0 0 -2.7664 4.2493 1.1961 H 0 0 0 0 0 0 -0.7863 5.6533 0.6448 H 0 0 0 0 0 0 1.2293 4.6127 -0.3775 H 0 0 0 0 0 0 1.2666 2.1802 -0.8593 H 0 0 0 0 0 0 1.2401 -2.3198 1.9635 H 0 0 0 0 0 0 2.0926 -4.1012 2.7508 H 0 0 0 0 0 0 1.2544 -6.4385 -0.1641 H 0 0 0 0 0 0 1.8423 -8.8042 -0.2476 H 0 0 0 0 0 0 3.7032 -8.4896 3.6414 H 0 0 0 0 0 0 3.1069 -6.0934 3.7238 H 0 0 0 0 0 0 1.7719 -11.0146 0.5285 H 0 0 0 0 0 0 3.2989 -10.6198 -0.2680 H 0 0 0 0 0 0 1.8044 -13.2937 -0.4118 H 0 0 0 0 0 0 2.6074 -15.6265 -0.1314 H 0 0 0 0 0 0 4.6061 -16.0976 1.2754 H 0 0 0 0 0 0 5.8038 -14.2266 2.3994 H 0 0 0 0 0 0 5.0047 -11.8919 2.1218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03112704 > 12_R_11_21_14_13 > -9.31026 > 7.87823e-05 > 1 > 11_R_8_12_47 > 12_R_11_21_14_13 $$$$ ZINC03112708 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 3.8583 4.1614 -3.6506 C 0 0 0 0 0 0 4.7432 2.9944 -3.2649 C 0 0 0 0 0 0 6.0828 3.2138 -2.8773 C 0 0 0 0 0 0 6.8964 2.1283 -2.4950 C 0 0 0 0 0 0 6.3625 0.8236 -2.4967 C 0 0 0 0 0 0 5.0328 0.5982 -2.9013 C 0 0 0 0 0 0 4.2224 1.6839 -3.2868 C 0 0 0 0 0 0 7.3253 -0.5813 -1.9202 S 0 0 0 0 0 0 8.1003 -1.0887 -3.0585 O 0 0 0 0 0 0 6.4327 -1.4668 -1.1542 O 0 0 0 0 0 0 8.4607 0.0569 -0.8000 N 0 0 2 0 0 0 8.1081 0.2743 0.6115 C 0 0 1 0 0 0 7.7951 -0.6863 1.0240 H 0 0 0 0 0 0 9.3502 0.7403 1.4051 C 0 0 0 0 0 0 10.4795 -0.2775 1.4113 C 0 0 0 0 0 0 10.4111 -1.4032 2.2597 C 0 0 0 0 0 0 11.4547 -2.3488 2.2672 C 0 0 0 0 0 0 12.5717 -2.1726 1.4282 C 0 0 0 0 0 0 12.6453 -1.0493 0.5823 C 0 0 0 0 0 0 11.6025 -0.1028 0.5742 C 0 0 0 0 0 0 6.9399 1.2486 0.7932 C 0 0 0 0 0 0 7.1582 2.4514 0.9329 O 0 0 0 0 0 0 5.7114 0.7191 0.7129 N 0 0 0 0 0 0 4.5854 1.4580 0.5864 N 0 0 0 0 0 0 3.5052 0.8327 0.2820 C 0 0 0 0 0 0 2.2490 1.5421 -0.0032 C 0 0 0 0 0 0 1.0802 0.8000 -0.2735 C 0 0 0 0 0 0 -0.1315 1.4535 -0.5740 C 0 0 0 0 0 0 -0.1933 2.8685 -0.6116 C 0 0 0 0 0 0 0.9761 3.6052 -0.3417 C 0 0 0 0 0 0 2.1869 2.9532 -0.0400 C 0 0 0 0 0 0 -1.3297 3.5911 -0.9000 O 0 0 0 0 0 0 -2.5358 2.8832 -1.1585 C 0 0 0 0 0 0 -3.6947 3.8157 -1.4618 C 0 0 0 0 0 0 -3.4637 5.1029 -1.9942 C 0 0 0 0 0 0 -4.5472 5.9542 -2.2884 C 0 0 0 0 0 0 -5.8669 5.5195 -2.0570 C 0 0 0 0 0 0 -6.1023 4.2336 -1.5341 C 0 0 0 0 0 0 -5.0192 3.3832 -1.2400 C 0 0 0 0 0 0 -7.7177 3.6979 -1.2561 Cl 0 0 0 0 0 0 4.2715 5.1056 -3.2946 H 0 0 0 0 0 0 3.7577 4.2175 -4.7347 H 0 0 0 0 0 0 2.8640 4.0468 -3.2171 H 0 0 0 0 0 0 6.4880 4.2154 -2.8549 H 0 0 0 0 0 0 7.9122 2.3037 -2.1781 H 0 0 0 0 0 0 4.6388 -0.4075 -2.8947 H 0 0 0 0 0 0 3.1976 1.5100 -3.5827 H 0 0 0 0 0 0 9.0797 0.7506 -1.2096 H 0 0 0 0 0 0 9.7208 1.6878 1.0104 H 0 0 0 0 0 0 9.0731 0.9449 2.4409 H 0 0 0 0 0 0 9.5580 -1.5485 2.9065 H 0 0 0 0 0 0 11.3979 -3.2112 2.9155 H 0 0 0 0 0 0 13.3711 -2.8994 1.4322 H 0 0 0 0 0 0 13.5015 -0.9151 -0.0628 H 0 0 0 0 0 0 11.6691 0.7537 -0.0804 H 0 0 0 0 0 0 5.6239 -0.2726 0.5218 H 0 0 0 0 0 0 3.5035 -0.2564 0.2077 H 0 0 0 0 0 0 1.1048 -0.2801 -0.2546 H 0 0 0 0 0 0 -0.9991 0.8438 -0.7737 H 0 0 0 0 0 0 0.9437 4.6846 -0.3666 H 0 0 0 0 0 0 3.0700 3.5455 0.1561 H 0 0 0 0 0 0 -2.4062 2.2208 -2.0157 H 0 0 0 0 0 0 -2.7960 2.2717 -0.2928 H 0 0 0 0 0 0 -2.4531 5.4412 -2.1761 H 0 0 0 0 0 0 -4.3659 6.9400 -2.6916 H 0 0 0 0 0 0 -6.6998 6.1697 -2.2815 H 0 0 0 0 0 0 -5.2110 2.3979 -0.8416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 67 1 0 0 0 M END > ZINC03112708 > 12_S_11_21_14_13 > -9.3421 > 0.00010445 > 1 > 11_S_8_12_48 > 12_S_11_21_14_13 $$$$ ZINC03112722 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.1781 6.8969 16.0855 C 0 0 0 0 0 0 -2.0187 6.0619 14.8319 C 0 0 0 0 0 0 -0.7706 5.9955 14.1796 C 0 0 0 0 0 0 -0.6234 5.2214 13.0121 C 0 0 0 0 0 0 -1.7240 4.5141 12.4835 C 0 0 0 0 0 0 -2.9700 4.5775 13.1417 C 0 0 0 0 0 0 -3.1185 5.3513 14.3094 C 0 0 0 0 0 0 -1.5684 3.6606 11.2374 C 0 0 0 0 0 0 -0.5268 4.1297 10.3892 O 0 0 0 0 0 0 -0.2714 3.4419 9.2238 C 0 0 0 0 0 0 0.7610 3.9400 8.4054 C 0 0 0 0 0 0 1.0944 3.3036 7.1940 C 0 0 0 0 0 0 0.3964 2.1509 6.7777 C 0 0 0 0 0 0 -0.6400 1.6464 7.5954 C 0 0 0 0 0 0 -0.9725 2.2836 8.8071 C 0 0 0 0 0 0 0.7618 1.5074 5.5063 C 0 0 0 0 0 0 0.1577 0.4601 5.0702 N 0 0 0 0 0 0 0.5761 -0.0322 3.8819 N 0 0 0 0 0 0 0.0272 -1.0753 3.2476 C 0 0 0 0 0 0 -0.8919 -1.7467 3.7128 O 0 0 0 0 0 0 0.5801 -1.4038 1.8572 C 0 0 0 0 0 0 0.2437 -0.4435 0.8029 N 0 0 0 0 0 0 -0.8458 -0.6645 0.0298 C 0 0 0 0 0 0 -0.7221 -0.6621 -1.3782 C 0 0 0 0 0 0 -1.8444 -0.8827 -2.1995 C 0 0 0 0 0 0 -3.1063 -1.1115 -1.6205 C 0 0 0 0 0 0 -3.2421 -1.1237 -0.2204 C 0 0 0 0 0 0 -2.1183 -0.9061 0.6000 C 0 0 0 0 0 0 -4.7894 -1.3989 0.4896 Cl 0 0 0 0 0 0 1.2965 0.9352 0.6166 S 0 0 0 0 0 0 2.0036 1.1073 1.8963 O 0 0 0 0 0 0 2.0432 0.7077 -0.6285 O 0 0 0 0 0 0 0.1439 2.2904 0.4021 C 0 0 0 0 0 0 -0.0252 2.8792 -0.8665 C 0 0 0 0 0 0 -0.9527 3.9282 -1.0284 C 0 0 0 0 0 0 -1.7057 4.3793 0.0753 C 0 0 0 0 0 0 -1.5349 3.7843 1.3421 C 0 0 0 0 0 0 -0.6076 2.7361 1.5075 C 0 0 0 0 0 0 -2.4672 7.9151 15.8243 H 0 0 0 0 0 0 -2.9445 6.4781 16.7382 H 0 0 0 0 0 0 -1.2445 6.9378 16.6474 H 0 0 0 0 0 0 0.0793 6.5362 14.5703 H 0 0 0 0 0 0 0.3376 5.1725 12.5205 H 0 0 0 0 0 0 -3.8175 4.0333 12.7513 H 0 0 0 0 0 0 -4.0795 5.3957 14.8013 H 0 0 0 0 0 0 -2.5141 3.6611 10.6928 H 0 0 0 0 0 0 -1.3611 2.6381 11.5567 H 0 0 0 0 0 0 1.3023 4.8224 8.7141 H 0 0 0 0 0 0 1.8915 3.7099 6.5884 H 0 0 0 0 0 0 -1.1888 0.7634 7.2979 H 0 0 0 0 0 0 -1.7707 1.8603 9.3969 H 0 0 0 0 0 0 1.5748 1.9515 4.9283 H 0 0 0 0 0 0 1.3162 0.4804 3.4053 H 0 0 0 0 0 0 0.2277 -2.3967 1.5739 H 0 0 0 0 0 0 1.6648 -1.4947 1.9260 H 0 0 0 0 0 0 0.2394 -0.5019 -1.8447 H 0 0 0 0 0 0 -1.7353 -0.8799 -3.2742 H 0 0 0 0 0 0 -3.9704 -1.2805 -2.2468 H 0 0 0 0 0 0 -2.2592 -0.9125 1.6702 H 0 0 0 0 0 0 0.5536 2.5216 -1.7060 H 0 0 0 0 0 0 -1.0881 4.3849 -1.9985 H 0 0 0 0 0 0 -2.4185 5.1823 -0.0507 H 0 0 0 0 0 0 -2.1174 4.1285 2.1851 H 0 0 0 0 0 0 -0.4762 2.2667 2.4716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 19 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 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03112722 > 0.427674 > 8.25672e-05 > 1 $$$$ ZINC03112724 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 20.7284 -3.9158 1.3355 C 0 0 0 0 0 0 19.3427 -3.6967 0.7647 C 0 0 0 0 0 0 18.2788 -3.3251 1.6119 C 0 0 0 0 0 0 16.9897 -3.1238 1.0813 C 0 0 0 0 0 0 16.7551 -3.2876 -0.3004 C 0 0 0 0 0 0 17.8191 -3.6696 -1.1441 C 0 0 0 0 0 0 19.1088 -3.8713 -0.6146 C 0 0 0 0 0 0 15.3639 -3.0932 -0.8768 C 0 0 0 0 0 0 14.5839 -2.1853 -0.1078 O 0 0 0 0 0 0 13.2945 -1.9226 -0.5147 C 0 0 0 0 0 0 12.5550 -1.0123 0.2651 C 0 0 0 0 0 0 11.2282 -0.6818 -0.0729 C 0 0 0 0 0 0 10.6145 -1.2593 -1.2039 C 0 0 0 0 0 0 11.3518 -2.1740 -1.9893 C 0 0 0 0 0 0 12.6788 -2.5041 -1.6504 C 0 0 0 0 0 0 9.2279 -0.8965 -1.5356 C 0 0 0 0 0 0 8.6168 -1.3864 -2.5545 N 0 0 0 0 0 0 7.3443 -0.9729 -2.7548 N 0 0 0 0 0 0 6.5095 -1.4884 -3.6680 C 0 0 0 0 0 0 6.8284 -2.3752 -4.4586 O 0 0 0 0 0 0 5.0953 -0.9040 -3.7142 C 0 0 0 0 0 0 4.2680 -1.1881 -2.5415 N 0 0 0 0 0 0 3.3566 -2.1751 -2.6358 C 0 0 0 0 0 0 3.6723 -3.4524 -2.1287 C 0 0 0 0 0 0 2.7420 -4.5040 -2.2129 C 0 0 0 0 0 0 1.4868 -4.2880 -2.8138 C 0 0 0 0 0 0 1.1683 -3.0153 -3.3282 C 0 0 0 0 0 0 2.0962 -1.9558 -3.2459 C 0 0 0 0 0 0 1.7180 -0.5970 -3.8111 C 0 0 0 0 0 0 0.4836 -5.4190 -2.9071 C 0 0 0 0 0 0 4.6987 -0.4224 -1.0437 S 0 0 0 0 0 0 5.4491 0.7883 -1.4152 O 0 0 0 0 0 0 5.3336 -1.4661 -0.2278 O 0 0 0 0 0 0 3.1201 0.0310 -0.3280 C 0 0 0 0 0 0 2.3780 -0.9312 0.3844 C 0 0 0 0 0 0 1.1254 -0.5829 0.9283 C 0 0 0 0 0 0 0.6237 0.7240 0.7592 C 0 0 0 0 0 0 1.3709 1.6845 0.0468 C 0 0 0 0 0 0 2.6233 1.3381 -0.4999 C 0 0 0 0 0 0 20.8490 -4.9554 1.6407 H 0 0 0 0 0 0 21.4956 -3.6826 0.5967 H 0 0 0 0 0 0 20.8959 -3.2801 2.2054 H 0 0 0 0 0 0 18.4445 -3.1940 2.6715 H 0 0 0 0 0 0 16.1789 -2.8418 1.7376 H 0 0 0 0 0 0 17.6490 -3.8084 -2.2017 H 0 0 0 0 0 0 19.9158 -4.1618 -1.2718 H 0 0 0 0 0 0 14.8778 -4.0693 -0.9125 H 0 0 0 0 0 0 15.4572 -2.7228 -1.8991 H 0 0 0 0 0 0 13.0143 -0.5632 1.1335 H 0 0 0 0 0 0 10.6859 0.0190 0.5451 H 0 0 0 0 0 0 10.9013 -2.6309 -2.8596 H 0 0 0 0 0 0 13.1995 -3.2081 -2.2807 H 0 0 0 0 0 0 8.7178 -0.1885 -0.8795 H 0 0 0 0 0 0 6.9919 -0.2662 -2.1187 H 0 0 0 0 0 0 4.6109 -1.2874 -4.6133 H 0 0 0 0 0 0 5.1661 0.1736 -3.8602 H 0 0 0 0 0 0 4.6368 -3.6308 -1.6734 H 0 0 0 0 0 0 3.0021 -5.4756 -1.8185 H 0 0 0 0 0 0 0.2053 -2.8531 -3.7905 H 0 0 0 0 0 0 0.6486 -0.5356 -4.0128 H 0 0 0 0 0 0 1.9686 0.1998 -3.1120 H 0 0 0 0 0 0 2.2499 -0.4162 -4.7448 H 0 0 0 0 0 0 -0.1788 -5.4071 -2.0413 H 0 0 0 0 0 0 -0.1243 -5.3263 -3.8075 H 0 0 0 0 0 0 0.9873 -6.3855 -2.9414 H 0 0 0 0 0 0 2.7727 -1.9309 0.4991 H 0 0 0 0 0 0 0.5504 -1.3187 1.4723 H 0 0 0 0 0 0 -0.3371 0.9899 1.1776 H 0 0 0 0 0 0 0.9837 2.6855 -0.0800 H 0 0 0 0 0 0 3.2041 2.0643 -1.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 30 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03112724 > -4.13313 > 4.4706e-05 > 1 $$$$ ZINC03112730 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 21.3978 -2.0029 -1.8356 C 0 0 0 0 0 0 19.9182 -1.9724 -2.1579 C 0 0 0 0 0 0 18.9916 -1.5363 -1.1890 C 0 0 0 0 0 0 17.6154 -1.5103 -1.4881 C 0 0 0 0 0 0 17.1554 -1.9154 -2.7590 C 0 0 0 0 0 0 18.0838 -2.3611 -3.7229 C 0 0 0 0 0 0 19.4604 -2.3876 -3.4250 C 0 0 0 0 0 0 15.6718 -1.9104 -3.0820 C 0 0 0 0 0 0 14.9584 -0.9407 -2.3237 O 0 0 0 0 0 0 13.5982 -0.8338 -2.5121 C 0 0 0 0 0 0 12.9262 0.1432 -1.7522 C 0 0 0 0 0 0 11.5352 0.3258 -1.8767 C 0 0 0 0 0 0 10.7876 -0.4703 -2.7692 C 0 0 0 0 0 0 11.4568 -1.4527 -3.5336 C 0 0 0 0 0 0 12.8482 -1.6347 -3.4082 C 0 0 0 0 0 0 9.3360 -0.2589 -2.8811 C 0 0 0 0 0 0 8.6021 -0.9514 -3.6768 N 0 0 0 0 0 0 7.2811 -0.6602 -3.6903 N 0 0 0 0 0 0 6.3495 -1.3668 -4.3449 C 0 0 0 0 0 0 6.6010 -2.3520 -5.0377 O 0 0 0 0 0 0 4.9027 -0.8909 -4.1984 C 0 0 0 0 0 0 4.3322 -1.0733 -2.8658 N 0 0 0 0 0 0 3.5186 -2.1261 -2.6662 C 0 0 0 0 0 0 4.0751 -3.3923 -2.3923 C 0 0 0 0 0 0 3.2390 -4.5031 -2.1813 C 0 0 0 0 0 0 1.8423 -4.3502 -2.2495 C 0 0 0 0 0 0 1.2822 -3.0891 -2.5318 C 0 0 0 0 0 0 2.1154 -1.9624 -2.7463 C 0 0 0 0 0 0 1.6362 -0.7010 -3.0365 O 0 0 0 0 0 0 0.2422 -0.4674 -2.9090 C 0 0 0 0 0 0 4.9027 -0.0537 -1.5860 S 0 0 0 0 0 0 5.5475 1.0976 -2.2395 O 0 0 0 0 0 0 5.6796 -0.9344 -0.7031 O 0 0 0 0 0 0 3.4119 0.4792 -0.7465 C 0 0 0 0 0 0 2.8738 -0.3127 0.2869 C 0 0 0 0 0 0 1.6904 0.0963 0.9344 C 0 0 0 0 0 0 1.0543 1.2938 0.5474 C 0 0 0 0 0 0 1.5976 2.0841 -0.4865 C 0 0 0 0 0 0 2.7800 1.6761 -1.1369 C 0 0 0 0 0 0 21.6687 -2.9668 -1.4043 H 0 0 0 0 0 0 21.9958 -1.8473 -2.7340 H 0 0 0 0 0 0 21.6565 -1.2211 -1.1208 H 0 0 0 0 0 0 19.3299 -1.2211 -0.2125 H 0 0 0 0 0 0 16.9113 -1.1773 -0.7392 H 0 0 0 0 0 0 17.7422 -2.6837 -4.6956 H 0 0 0 0 0 0 20.1614 -2.7293 -4.1728 H 0 0 0 0 0 0 15.2821 -2.9086 -2.8769 H 0 0 0 0 0 0 15.5461 -1.7090 -4.1471 H 0 0 0 0 0 0 13.4879 0.7593 -1.0654 H 0 0 0 0 0 0 11.0475 1.0828 -1.2797 H 0 0 0 0 0 0 10.9041 -2.0760 -4.2228 H 0 0 0 0 0 0 13.3129 -2.3981 -4.0128 H 0 0 0 0 0 0 8.8863 0.5152 -2.2560 H 0 0 0 0 0 0 6.9790 0.1147 -3.1083 H 0 0 0 0 0 0 4.2964 -1.4191 -4.9359 H 0 0 0 0 0 0 4.8457 0.1603 -4.4805 H 0 0 0 0 0 0 5.1487 -3.5110 -2.3399 H 0 0 0 0 0 0 3.6721 -5.4703 -1.9705 H 0 0 0 0 0 0 1.1991 -5.2039 -2.0909 H 0 0 0 0 0 0 0.2075 -3.0143 -2.5861 H 0 0 0 0 0 0 -0.1144 -0.7182 -1.9088 H 0 0 0 0 0 0 0.0403 0.5910 -3.0731 H 0 0 0 0 0 0 -0.3260 -1.0305 -3.6502 H 0 0 0 0 0 0 3.3704 -1.2305 0.5683 H 0 0 0 0 0 0 1.2727 -0.5083 1.7267 H 0 0 0 0 0 0 0.1479 1.6076 1.0459 H 0 0 0 0 0 0 1.1082 3.0011 -0.7818 H 0 0 0 0 0 0 3.2035 2.2676 -1.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 30 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03112730 > -1.34135 > 0.000114026 > 1 $$$$ ZINC03113608 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -22.8559 0.4333 11.9389 C 0 0 0 0 0 0 -21.6035 0.9304 12.3863 O 0 0 0 0 0 0 -20.5483 0.9272 11.5006 C 0 0 0 0 0 0 -20.6279 0.4570 10.1671 C 0 0 0 0 0 0 -19.4946 0.4923 9.3332 C 0 0 0 0 0 0 -18.2728 0.9960 9.8175 C 0 0 0 0 0 0 -18.1738 1.4715 11.1468 C 0 0 0 0 0 0 -19.3196 1.4287 11.9731 C 0 0 0 0 0 0 -16.8993 2.0135 11.7007 C 0 0 0 0 0 0 -16.7837 2.4169 12.8611 O 0 0 0 0 0 0 -15.8964 2.0268 10.7901 O 0 0 0 0 0 0 -14.6416 2.4292 11.1717 C 0 0 0 0 0 0 -14.1881 3.7106 10.8019 C 0 0 0 0 0 0 -12.8978 4.1381 11.1635 C 0 0 0 0 0 0 -12.0416 3.2808 11.8901 C 0 0 0 0 0 0 -12.4926 1.9892 12.2398 C 0 0 0 0 0 0 -13.7907 1.5477 11.8789 C 0 0 0 0 0 0 -14.2829 0.2918 12.1702 O 0 0 0 0 0 0 -13.5166 -0.5582 13.0098 C 0 0 0 0 0 0 -10.6878 3.7005 12.2861 C 0 0 0 0 0 0 -10.2104 4.8519 11.9734 N 0 0 0 0 0 0 -8.9545 5.1355 12.3949 N 0 0 0 0 0 0 -8.2832 6.2620 12.1020 C 0 0 0 0 0 0 -8.7375 7.1437 11.3665 O 0 0 0 0 0 0 -6.8629 6.4478 12.7087 C 0 0 0 0 0 0 -6.8659 7.4695 13.8679 C 0 0 0 0 0 0 -5.6418 8.0793 14.2326 C 0 0 0 0 0 0 -5.5767 9.0014 15.2947 C 0 0 0 0 0 0 -6.7396 9.3268 16.0154 C 0 0 0 0 0 0 -7.9647 8.7263 15.6736 C 0 0 0 0 0 0 -8.0292 7.8030 14.6117 C 0 0 0 0 0 0 -6.3053 5.0847 13.1768 C 0 0 0 0 0 0 -6.5049 4.6246 14.5029 C 0 0 0 0 0 0 -6.0248 3.3642 14.9081 C 0 0 0 0 0 0 -5.3388 2.5438 13.9941 C 0 0 0 0 0 0 -5.1310 2.9867 12.6752 C 0 0 0 0 0 0 -5.6106 4.2473 12.2705 C 0 0 0 0 0 0 -6.0889 6.9679 11.6469 O 0 0 0 0 0 0 -22.7876 -0.6160 11.6488 H 0 0 0 0 0 0 -23.2401 1.0169 11.1012 H 0 0 0 0 0 0 -23.5810 0.5042 12.7495 H 0 0 0 0 0 0 -21.5463 0.0637 9.7597 H 0 0 0 0 0 0 -19.5630 0.1306 8.3175 H 0 0 0 0 0 0 -17.4179 1.0092 9.1564 H 0 0 0 0 0 0 -19.2625 1.7864 12.9918 H 0 0 0 0 0 0 -14.8360 4.3722 10.2458 H 0 0 0 0 0 0 -12.5715 5.1290 10.8786 H 0 0 0 0 0 0 -11.8228 1.3412 12.7834 H 0 0 0 0 0 0 -14.0763 -1.4742 13.1989 H 0 0 0 0 0 0 -12.5744 -0.8399 12.5382 H 0 0 0 0 0 0 -13.3151 -0.0908 13.9748 H 0 0 0 0 0 0 -10.0854 2.9958 12.8624 H 0 0 0 0 0 0 -8.4819 4.4345 12.9497 H 0 0 0 0 0 0 -4.7400 7.8314 13.6898 H 0 0 0 0 0 0 -4.6326 9.4580 15.5550 H 0 0 0 0 0 0 -6.6916 10.0360 16.8292 H 0 0 0 0 0 0 -8.8590 8.9759 16.2264 H 0 0 0 0 0 0 -8.9900 7.3638 14.3855 H 0 0 0 0 0 0 -7.0242 5.2365 15.2267 H 0 0 0 0 0 0 -6.1763 3.0297 15.9245 H 0 0 0 0 0 0 -4.9644 1.5793 14.3062 H 0 0 0 0 0 0 -4.5982 2.3622 11.9722 H 0 0 0 0 0 0 -5.4415 4.5720 11.2530 H 0 0 0 0 0 0 -6.6644 7.6087 11.2442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 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 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 20 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 49 1 0 0 0 19 50 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 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 38 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03113608 > 56.9735 > 6.08953e-05 > 1 $$$$ ZINC03114172 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.6536 0.6498 2.3106 C 0 0 0 0 0 0 -1.7015 1.5218 1.7203 O 0 0 0 0 0 0 -0.5009 0.9922 1.2930 C 0 0 0 0 0 0 -0.2084 -0.3951 1.2860 C 0 0 0 0 0 0 1.0334 -0.8731 0.8136 C 0 0 0 0 0 0 1.9923 0.0483 0.3371 C 0 0 0 0 0 0 1.7131 1.4269 0.3403 C 0 0 0 0 0 0 0.4803 1.9006 0.8310 C 0 0 0 0 0 0 0.2203 3.2473 0.8013 O 0 0 0 0 0 0 0.2950 3.9682 1.9449 C 0 0 0 0 0 0 0.6664 3.5114 3.0289 O 0 0 0 0 0 0 -0.1060 5.3920 1.7573 C 0 0 0 0 0 0 -0.0433 6.2798 2.8570 C 0 0 0 0 0 0 -0.4161 7.6307 2.7106 C 0 0 0 0 0 0 -0.8564 8.1068 1.4612 C 0 0 0 0 0 0 -0.9242 7.2328 0.3611 C 0 0 0 0 0 0 -0.5519 5.8837 0.5060 C 0 0 0 0 0 0 -1.3484 7.6905 -0.8397 F 0 0 0 0 0 0 1.2953 -2.3208 0.8232 C 0 0 0 0 0 0 2.3956 -2.8207 0.3868 N 0 0 0 0 0 0 2.5154 -4.1684 0.4491 N 0 0 0 0 0 0 3.6127 -4.8622 0.1226 C 0 0 0 0 0 0 4.6406 -4.2920 -0.2451 O 0 0 0 0 0 0 3.4891 -6.3298 0.2225 C 0 0 0 0 0 0 4.6461 -7.0296 0.3137 C 0 0 0 0 0 0 4.8131 -8.4907 0.4284 C 0 0 0 0 0 0 3.9764 -9.2868 1.2600 C 0 0 0 0 0 0 4.1395 -10.6890 1.3309 C 0 0 0 0 0 0 5.1551 -11.2688 0.5566 C 0 0 0 0 0 0 5.9749 -10.5058 -0.2470 C 0 0 0 0 0 0 5.8320 -9.1120 -0.3338 C 0 0 0 0 0 0 6.8655 -11.3096 -0.8812 O 0 0 0 0 0 0 6.5858 -12.6143 -0.4420 C 0 0 0 0 0 0 5.5051 -12.5755 0.4548 O 0 0 0 0 0 0 2.2805 -7.0527 0.1257 N 0 0 0 0 0 0 1.0867 -6.8608 0.7100 C 0 0 0 0 0 0 0.8196 -5.9351 1.4752 O 0 0 0 0 0 0 0.0833 -7.9446 0.4431 C 0 0 0 0 0 0 0.0209 -8.5908 -0.8150 C 0 0 0 0 0 0 -0.9325 -9.6014 -1.0489 C 0 0 0 0 0 0 -1.8360 -9.9678 -0.0335 C 0 0 0 0 0 0 -1.7918 -9.3183 1.2145 C 0 0 0 0 0 0 -0.8392 -8.3076 1.4493 C 0 0 0 0 0 0 -3.0171 -0.0874 1.5937 H 0 0 0 0 0 0 -2.2408 0.1377 3.1810 H 0 0 0 0 0 0 -3.5116 1.2312 2.6477 H 0 0 0 0 0 0 -0.9333 -1.1133 1.6365 H 0 0 0 0 0 0 2.9479 -0.2965 -0.0339 H 0 0 0 0 0 0 2.4513 2.1238 -0.0281 H 0 0 0 0 0 0 0.2930 5.9247 3.8221 H 0 0 0 0 0 0 -0.3643 8.3009 3.5565 H 0 0 0 0 0 0 -1.1438 9.1409 1.3418 H 0 0 0 0 0 0 -0.6181 5.2391 -0.3581 H 0 0 0 0 0 0 0.5165 -2.9761 1.2190 H 0 0 0 0 0 0 1.7248 -4.6785 0.8421 H 0 0 0 0 0 0 5.5813 -6.4826 0.3332 H 0 0 0 0 0 0 3.2145 -8.8246 1.8704 H 0 0 0 0 0 0 3.5106 -11.2971 1.9642 H 0 0 0 0 0 0 6.4841 -8.5367 -0.9749 H 0 0 0 0 0 0 6.3310 -13.2420 -1.2968 H 0 0 0 0 0 0 7.4624 -13.0268 0.0593 H 0 0 0 0 0 0 2.3701 -7.9418 -0.3410 H 0 0 0 0 0 0 0.6912 -8.3135 -1.6162 H 0 0 0 0 0 0 -0.9759 -10.0930 -2.0105 H 0 0 0 0 0 0 -2.5684 -10.7416 -0.2142 H 0 0 0 0 0 0 -2.4907 -9.5930 1.9918 H 0 0 0 0 0 0 -0.8148 -7.8099 2.4092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 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 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 42 2 0 0 0 41 65 1 0 0 0 42 43 1 0 0 0 42 66 1 0 0 0 43 67 1 0 0 0 M END > ZINC03114172 > 29.5738 > 6.25486e-05 > 1 $$$$ ZINC03115582 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.8173 -0.3741 0.9718 C 0 0 0 0 0 0 -7.0639 -1.4360 1.5376 O 0 0 0 0 0 0 -5.7140 -1.5065 1.2609 C 0 0 0 0 0 0 -5.0123 -0.5356 0.5021 C 0 0 0 0 0 0 -3.6295 -0.6706 0.2570 C 0 0 0 0 0 0 -2.9308 -1.7659 0.8110 C 0 0 0 0 0 0 -3.6158 -2.7339 1.5655 C 0 0 0 0 0 0 -5.0049 -2.6199 1.7712 C 0 0 0 0 0 0 -5.6507 -3.5721 2.5168 O 0 0 0 0 0 0 -6.3762 -4.5221 1.8867 C 0 0 0 0 0 0 -6.4662 -4.6544 0.6629 O 0 0 0 0 0 0 -7.0529 -5.4201 2.8211 C 0 0 0 0 0 0 -7.8715 -6.4913 2.5822 C 0 0 0 0 0 0 -8.2531 -7.0080 3.8523 C 0 0 0 0 0 0 -7.6392 -6.2148 4.7791 C 0 0 0 0 0 0 -6.9046 -5.2445 4.1690 O 0 0 0 0 0 0 -2.9360 0.3519 -0.5501 C 0 0 0 0 0 0 -2.1231 0.1184 -1.5236 N 0 0 0 0 0 0 -1.9693 -1.1542 -1.9720 N 0 0 0 0 0 0 -0.9351 -1.5913 -2.7036 C 0 0 0 0 0 0 0.0132 -0.8871 -3.0440 O 0 0 0 0 0 0 -1.0471 -3.0140 -3.0041 C 0 0 0 0 0 0 -2.1172 -3.4628 -3.7012 C 0 0 0 0 0 0 -2.4349 -4.8521 -4.0787 C 0 0 0 0 0 0 -2.1460 -5.9567 -3.2291 C 0 0 0 0 0 0 -2.4391 -7.2807 -3.6275 C 0 0 0 0 0 0 -3.0228 -7.4703 -4.8886 C 0 0 0 0 0 0 -3.3081 -6.4074 -5.7184 C 0 0 0 0 0 0 -3.0268 -5.0840 -5.3444 C 0 0 0 0 0 0 -3.8646 -6.8650 -6.8684 O 0 0 0 0 0 0 -3.9273 -8.2621 -6.7349 C 0 0 0 0 0 0 -3.3921 -8.6293 -5.4891 O 0 0 0 0 0 0 -0.0012 -3.8587 -2.6199 N 0 0 0 0 0 0 0.5228 -3.9330 -1.3860 C 0 0 0 0 0 0 0.0407 -3.3697 -0.4024 O 0 0 0 0 0 0 1.6730 -4.8870 -1.2454 C 0 0 0 0 0 0 2.6350 -5.0263 -2.2739 C 0 0 0 0 0 0 3.7129 -5.9211 -2.1232 C 0 0 0 0 0 0 3.8434 -6.6756 -0.9418 C 0 0 0 0 0 0 2.9007 -6.5293 0.0935 C 0 0 0 0 0 0 1.8232 -5.6342 -0.0563 C 0 0 0 0 0 0 -7.4771 0.5955 1.3376 H 0 0 0 0 0 0 -7.7712 -0.3882 -0.1180 H 0 0 0 0 0 0 -8.8633 -0.4846 1.2579 H 0 0 0 0 0 0 -5.5225 0.3207 0.0883 H 0 0 0 0 0 0 -1.8630 -1.8665 0.6649 H 0 0 0 0 0 0 -3.0734 -3.5702 1.9823 H 0 0 0 0 0 0 -8.1562 -6.8516 1.6040 H 0 0 0 0 0 0 -8.8949 -7.8517 4.0612 H 0 0 0 0 0 0 -7.6175 -6.1994 5.8597 H 0 0 0 0 0 0 -3.1327 1.3944 -0.2974 H 0 0 0 0 0 0 -2.6368 -1.8287 -1.6293 H 0 0 0 0 0 0 -2.8588 -2.7387 -4.0145 H 0 0 0 0 0 0 -1.7188 -5.7989 -2.2501 H 0 0 0 0 0 0 -2.2282 -8.1212 -2.9830 H 0 0 0 0 0 0 -3.2548 -4.2706 -6.0175 H 0 0 0 0 0 0 -4.9659 -8.5893 -6.7974 H 0 0 0 0 0 0 -3.3524 -8.7327 -7.5335 H 0 0 0 0 0 0 0.3614 -4.4852 -3.3191 H 0 0 0 0 0 0 2.5650 -4.4386 -3.1783 H 0 0 0 0 0 0 4.4458 -6.0227 -2.9109 H 0 0 0 0 0 0 4.6724 -7.3589 -0.8250 H 0 0 0 0 0 0 3.0063 -7.0992 1.0055 H 0 0 0 0 0 0 1.1069 -5.5196 0.7457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 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 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 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 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 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 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 M END > ZINC03115582 > 44.9194 > 9.99763e-05 > 1 $$$$ ZINC03116433 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.6312 9.8201 3.0824 C 0 0 0 0 0 0 -0.5797 8.4049 3.1843 O 0 0 0 0 0 0 0.0782 7.7050 2.1969 C 0 0 0 0 0 0 0.7099 8.3047 1.0801 C 0 0 0 0 0 0 1.3589 7.5074 0.1189 C 0 0 0 0 0 0 1.3864 6.1073 0.2600 C 0 0 0 0 0 0 0.7619 5.4896 1.3697 C 0 0 0 0 0 0 0.1128 6.3027 2.3263 C 0 0 0 0 0 0 0.7668 4.0100 1.5584 C 0 0 0 0 0 0 0.2131 3.4473 2.5067 O 0 0 0 0 0 0 1.4545 3.3607 0.5885 O 0 0 0 0 0 0 1.4859 1.9892 0.5843 C 0 0 0 0 0 0 2.6494 1.3264 1.0218 C 0 0 0 0 0 0 2.7133 -0.0786 1.0071 C 0 0 0 0 0 0 1.6154 -0.8364 0.5416 C 0 0 0 0 0 0 0.4592 -0.1669 0.0841 C 0 0 0 0 0 0 0.3850 1.2490 0.0931 C 0 0 0 0 0 0 -0.7050 1.9634 -0.3605 O 0 0 0 0 0 0 -1.8826 1.2529 -0.7112 C 0 0 0 0 0 0 1.6514 -2.3076 0.5170 C 0 0 0 0 0 0 2.6865 -2.9716 0.8903 N 0 0 0 0 0 0 2.6178 -4.3233 0.8334 N 0 0 0 0 0 0 3.6366 -5.1355 1.1508 C 0 0 0 0 0 0 4.7422 -4.7347 1.5210 O 0 0 0 0 0 0 3.3797 -6.6374 1.0446 C 0 0 0 0 0 0 4.6315 -7.3047 0.7181 N 0 0 0 0 0 0 4.8364 -8.0763 -0.3522 C 0 0 0 0 0 0 3.9334 -8.4152 -1.1132 O 0 0 0 0 0 0 6.2638 -8.4798 -0.5751 C 0 0 0 0 0 0 7.2758 -7.4913 -0.5291 C 0 0 0 0 0 0 8.6229 -7.8306 -0.7596 C 0 0 0 0 0 0 8.9715 -9.1636 -1.0423 C 0 0 0 0 0 0 7.9719 -10.1533 -1.0920 C 0 0 0 0 0 0 6.6215 -9.8223 -0.8614 C 0 0 0 0 0 0 5.2627 -11.3226 -0.9009 Br 0 0 0 0 0 0 0.3679 10.2575 3.0999 H 0 0 0 0 0 0 -1.1494 10.1358 2.1760 H 0 0 0 0 0 0 -1.1814 10.2219 3.9331 H 0 0 0 0 0 0 0.7102 9.3742 0.9371 H 0 0 0 0 0 0 1.8372 7.9724 -0.7310 H 0 0 0 0 0 0 1.8896 5.5191 -0.4942 H 0 0 0 0 0 0 -0.3709 5.8484 3.1798 H 0 0 0 0 0 0 3.4935 1.8979 1.3788 H 0 0 0 0 0 0 3.6116 -0.5691 1.3565 H 0 0 0 0 0 0 -0.3663 -0.7580 -0.2803 H 0 0 0 0 0 0 -2.6654 1.9645 -0.9741 H 0 0 0 0 0 0 -1.7176 0.6109 -1.5773 H 0 0 0 0 0 0 -2.2504 0.6526 0.1221 H 0 0 0 0 0 0 0.7608 -2.8317 0.1659 H 0 0 0 0 0 0 1.7434 -4.7137 0.5173 H 0 0 0 0 0 0 3.0185 -7.0063 2.0045 H 0 0 0 0 0 0 2.6020 -6.8367 0.3049 H 0 0 0 0 0 0 5.4360 -6.9979 1.2461 H 0 0 0 0 0 0 7.0196 -6.4594 -0.3302 H 0 0 0 0 0 0 9.3871 -7.0666 -0.7254 H 0 0 0 0 0 0 10.0037 -9.4282 -1.2213 H 0 0 0 0 0 0 8.2378 -11.1786 -1.3038 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 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 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 20 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 46 1 0 0 0 19 47 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 22 50 1 0 0 0 23 24 2 0 0 0 23 25 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 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 M END > ZINC03116433 > 3.94266 > 6.11678e-05 > 1 $$$$ ZINC03121484 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 -0.7467 -4.3520 -6.1365 C 0 0 0 0 0 0 -1.3383 -3.0761 -6.1828 C 0 0 0 0 0 0 -1.5541 -2.3552 -4.9924 C 0 0 0 0 0 0 -1.1808 -2.8993 -3.7445 C 0 0 0 0 0 0 -0.5874 -4.1849 -3.7059 C 0 0 0 0 0 0 -0.3724 -4.9045 -4.8975 C 0 0 0 0 0 0 -1.4357 -2.1071 -2.5933 N 0 0 0 0 0 0 -1.1345 -2.3661 -1.2676 C 0 0 0 0 0 0 -0.5742 -3.3522 -0.7929 O 0 0 0 0 0 0 -1.5639 -1.3287 -0.5477 O 0 0 0 0 0 0 -1.3795 -1.3424 0.8591 C 0 0 0 0 0 0 -1.8947 -0.0357 1.4960 C 0 0 0 0 0 0 -1.1290 1.1905 0.9379 C 0 0 0 0 0 0 -1.6401 2.4830 1.6061 C 0 0 1 0 0 0 -1.0964 3.3385 1.2029 H 0 0 0 0 0 0 -3.1459 2.6546 1.3202 C 0 0 0 0 0 0 -3.9140 1.4468 1.8948 C 0 0 1 0 0 0 -4.9790 1.5671 1.6914 H 0 0 0 0 0 0 -3.4107 0.1488 1.2297 C 0 0 0 0 0 0 -3.6940 1.3695 3.4195 C 0 0 0 0 0 0 -2.1804 1.1973 3.7206 C 0 0 0 0 0 0 -1.4100 2.4044 3.1285 C 0 0 0 0 0 0 -1.6741 -0.0958 3.0281 C 0 0 0 0 0 0 -1.7822 1.0965 5.5410 P 0 0 0 0 0 0 -2.6408 2.5691 6.2676 C 0 0 0 0 0 0 -1.9988 3.6154 6.3455 O 0 0 0 0 0 0 -3.9136 2.4189 6.6749 N 0 0 0 0 0 0 -4.8247 3.3630 7.2188 C 0 0 0 0 0 0 -6.0239 2.8519 7.7594 C 0 0 0 0 0 0 -6.9897 3.7182 8.3072 C 0 0 0 0 0 0 -6.7663 5.1077 8.3145 C 0 0 0 0 0 0 -5.5771 5.6282 7.7704 C 0 0 0 0 0 0 -4.6102 4.7628 7.2221 C 0 0 0 0 0 0 -2.7225 -0.3826 6.1357 C 0 0 0 0 0 0 -3.9501 -0.3406 6.2260 O 0 0 0 0 0 0 -1.9716 -1.4509 6.4556 N 0 0 0 0 0 0 -2.3850 -2.7460 6.8703 C 0 0 0 0 0 0 -1.4294 -3.5519 7.5260 C 0 0 0 0 0 0 -1.7592 -4.8554 7.9450 C 0 0 0 0 0 0 -3.0470 -5.3689 7.7039 C 0 0 0 0 0 0 -4.0029 -4.5780 7.0397 C 0 0 0 0 0 0 -3.6750 -3.2741 6.6202 C 0 0 0 0 0 0 -0.5805 -4.9065 -7.0490 H 0 0 0 0 0 0 -1.6274 -2.6494 -7.1322 H 0 0 0 0 0 0 -2.0097 -1.3775 -5.0488 H 0 0 0 0 0 0 -0.2878 -4.6466 -2.7779 H 0 0 0 0 0 0 0.0811 -5.8841 -4.8575 H 0 0 0 0 0 0 -1.8929 -1.2218 -2.7355 H 0 0 0 0 0 0 -1.9051 -2.2000 1.2822 H 0 0 0 0 0 0 -0.3197 -1.4743 1.0837 H 0 0 0 0 0 0 -0.0569 1.0791 1.1069 H 0 0 0 0 0 0 -1.2582 1.2620 -0.1431 H 0 0 0 0 0 0 -3.5122 3.5821 1.7634 H 0 0 0 0 0 0 -3.3208 2.7393 0.2466 H 0 0 0 0 0 0 -3.6081 0.1874 0.1575 H 0 0 0 0 0 0 -3.9704 -0.7076 1.6089 H 0 0 0 0 0 0 -4.2734 0.5405 3.8253 H 0 0 0 0 0 0 -4.0868 2.2753 3.8816 H 0 0 0 0 0 0 -1.7369 3.3351 3.5949 H 0 0 0 0 0 0 -0.3436 2.3193 3.3418 H 0 0 0 0 0 0 -2.1914 -0.9682 3.4294 H 0 0 0 0 0 0 -0.6152 -0.2439 3.2452 H 0 0 0 0 0 0 -4.2618 1.4659 6.5955 H 0 0 0 0 0 0 -6.2105 1.7873 7.7610 H 0 0 0 0 0 0 -7.9020 3.3153 8.7220 H 0 0 0 0 0 0 -7.5061 5.7737 8.7348 H 0 0 0 0 0 0 -5.4031 6.6942 7.7708 H 0 0 0 0 0 0 -3.7152 5.1990 6.8060 H 0 0 0 0 0 0 -0.9748 -1.3042 6.4294 H 0 0 0 0 0 0 -0.4355 -3.1769 7.7218 H 0 0 0 0 0 0 -1.0233 -5.4624 8.4523 H 0 0 0 0 0 0 -3.3011 -6.3690 8.0251 H 0 0 0 0 0 0 -4.9908 -4.9711 6.8479 H 0 0 0 0 0 0 -4.4282 -2.7005 6.1013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 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 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 19 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 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 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 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 22 59 1 0 0 0 22 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 66 1 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 68 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 39 71 1 0 0 0 40 41 2 0 0 0 40 72 1 0 0 0 41 42 1 0 0 0 41 73 1 0 0 0 42 74 1 0 0 0 M END > ZINC03121484 > 14_R_22_13_16_15 > 17_S_20_19_16_18 > 51.5445 > 7.87816e-05 > 1 > 14_R_22_13_16_15 > 17_S_20_19_16_18 $$$$ ZINC03142646 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.4664 1.3337 5.4724 C 0 0 0 0 0 0 1.4081 0.4526 4.8794 O 0 0 0 0 0 0 2.0951 0.8792 3.7613 C 0 0 0 0 0 0 2.0451 2.2059 3.2637 C 0 0 0 0 0 0 2.7926 2.5837 2.1268 C 0 0 0 0 0 0 3.6047 1.6230 1.4837 C 0 0 0 0 0 0 3.6606 0.3038 1.9683 C 0 0 0 0 0 0 2.8978 -0.0736 3.0909 C 0 0 0 0 0 0 2.9857 -1.3603 3.5585 O 0 0 0 0 0 0 1.9801 -2.2324 3.3087 C 0 0 0 0 0 0 0.9977 -1.9730 2.6089 O 0 0 0 0 0 0 2.1909 -3.5581 3.9592 C 0 0 0 0 0 0 3.3261 -3.8216 4.7807 C 0 0 0 0 0 0 3.5080 -5.0852 5.3890 C 0 0 0 0 0 0 2.5358 -6.0695 5.1582 C 0 0 0 0 0 0 1.4342 -5.8248 4.3665 C 0 0 0 0 0 0 1.2292 -4.5803 3.7513 C 0 0 0 0 0 0 0.6588 -6.9368 4.3107 O 0 0 0 0 0 0 1.3112 -7.8997 5.0981 C 0 0 0 0 0 0 2.4881 -7.3425 5.6250 O 0 0 0 0 0 0 2.7124 3.9713 1.6431 C 0 0 0 0 0 0 3.3925 4.3834 0.6336 N 0 0 0 0 0 0 3.2406 5.6806 0.2736 N 0 0 0 0 0 0 3.8350 6.2576 -0.7844 C 0 0 0 0 0 0 4.5611 5.6385 -1.5682 O 0 0 0 0 0 0 3.5795 7.7717 -1.0335 C 0 0 0 0 0 0 2.3209 8.2294 -0.2626 C 0 0 0 0 0 0 2.4129 8.7534 1.0515 C 0 0 0 0 0 0 1.2554 9.1321 1.7587 C 0 0 0 0 0 0 -0.0118 8.9919 1.1641 C 0 0 0 0 0 0 -0.1198 8.4751 -0.1398 C 0 0 0 0 0 0 1.0378 8.0973 -0.8470 C 0 0 0 0 0 0 4.8052 8.6294 -0.6466 C 0 0 0 0 0 0 5.8060 8.1954 0.2633 C 0 0 0 0 0 0 6.8900 9.0320 0.5941 C 0 0 0 0 0 0 6.9908 10.3160 0.0288 C 0 0 0 0 0 0 6.0042 10.7644 -0.8675 C 0 0 0 0 0 0 4.9215 9.9274 -1.1988 C 0 0 0 0 0 0 3.3769 7.8724 -2.4284 O 0 0 0 0 0 0 -0.2940 1.6475 4.7558 H 0 0 0 0 0 0 -0.0424 0.8187 6.2872 H 0 0 0 0 0 0 0.9544 2.2136 5.8935 H 0 0 0 0 0 0 1.4385 2.9533 3.7509 H 0 0 0 0 0 0 4.1894 1.8906 0.6141 H 0 0 0 0 0 0 4.2849 -0.4240 1.4710 H 0 0 0 0 0 0 4.0699 -3.0577 4.9562 H 0 0 0 0 0 0 4.3655 -5.2906 6.0125 H 0 0 0 0 0 0 0.3563 -4.4151 3.1358 H 0 0 0 0 0 0 1.5594 -8.7664 4.4844 H 0 0 0 0 0 0 0.6563 -8.2101 5.9131 H 0 0 0 0 0 0 2.0477 4.6566 2.1723 H 0 0 0 0 0 0 2.6087 6.2446 0.8261 H 0 0 0 0 0 0 3.3739 8.8763 1.5303 H 0 0 0 0 0 0 1.3406 9.5385 2.7565 H 0 0 0 0 0 0 -0.9000 9.2882 1.7037 H 0 0 0 0 0 0 -1.0910 8.3723 -0.6026 H 0 0 0 0 0 0 0.9362 7.7024 -1.8486 H 0 0 0 0 0 0 5.7668 7.2184 0.7226 H 0 0 0 0 0 0 7.6479 8.6863 1.2824 H 0 0 0 0 0 0 7.8234 10.9564 0.2819 H 0 0 0 0 0 0 6.0757 11.7508 -1.3027 H 0 0 0 0 0 0 4.1652 10.2851 -1.8839 H 0 0 0 0 0 0 4.0444 7.3020 -2.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 13 46 1 0 0 0 14 15 1 0 0 0 14 47 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 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 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 26 33 1 0 0 0 26 39 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03142646 > 66.8723 > 5.01643e-05 > 1 $$$$ ZINC03142827 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -3.3047 3.5312 -0.5180 C 0 0 0 0 0 0 -3.0497 4.5947 0.5718 C 0 0 0 0 0 0 -4.0864 4.4115 1.6935 C 0 0 0 0 0 0 -3.1707 6.0285 0.0131 C 0 0 0 0 0 0 -1.7915 4.3861 1.2268 O 0 0 0 0 0 0 -0.5918 4.4441 0.6087 C 0 0 0 0 0 0 -0.4036 4.7024 -0.5782 O 0 0 0 0 0 0 0.3775 4.1494 1.5447 N 0 0 0 0 0 0 1.8266 4.0783 1.3253 C 0 0 1 0 0 0 2.2278 3.5953 2.2157 H 0 0 0 0 0 0 2.2156 3.1836 0.1187 C 0 0 0 0 0 0 1.7208 1.7754 0.2300 C 0 0 0 0 0 0 0.6461 1.1881 -0.3869 C 0 0 0 0 0 0 0.5891 -0.1725 0.0680 C 0 0 0 0 0 0 -0.2635 -1.2724 -0.1830 C 0 0 0 0 0 0 -0.0477 -2.5197 0.4398 C 0 0 0 0 0 0 1.0299 -2.6933 1.3299 C 0 0 0 0 0 0 1.8951 -1.6163 1.5993 C 0 0 0 0 0 0 1.6703 -0.3775 0.9736 C 0 0 0 0 0 0 2.3323 0.8317 1.0413 N 0 0 0 0 0 0 3.1553 1.0152 1.5934 H 0 0 0 0 0 0 2.4506 5.4856 1.2728 C 0 0 0 0 0 0 1.8100 6.5340 1.3756 O 0 0 0 0 0 0 3.7943 5.4009 1.1425 O 0 0 0 0 0 0 4.5608 6.5357 1.0280 C 0 0 0 0 0 0 5.5751 6.7714 1.9777 C 0 0 0 0 0 0 6.3953 7.9117 1.8734 C 0 0 0 0 0 0 6.2125 8.8225 0.8095 C 0 0 0 0 0 0 5.2063 8.5851 -0.1552 C 0 0 0 0 0 0 4.3908 7.4416 -0.0442 C 0 0 0 0 0 0 4.9973 9.4422 -1.2110 O 0 0 0 0 0 0 5.7754 10.5681 -1.3244 C 0 0 0 0 0 0 6.7661 10.9061 -0.4660 C 0 0 0 0 0 0 7.0624 10.0321 0.6839 C 0 0 0 0 0 0 7.9595 10.2883 1.4893 O 0 0 0 0 0 0 7.5440 12.0365 -0.5854 O 0 0 0 0 0 0 7.3259 12.8989 -1.6282 C 0 0 0 0 0 0 8.0217 12.7288 -2.8422 C 0 0 0 0 0 0 7.7953 13.6131 -3.9152 C 0 0 0 0 0 0 6.8771 14.6722 -3.7734 C 0 0 0 0 0 0 6.1884 14.8492 -2.5572 C 0 0 0 0 0 0 6.4149 13.9648 -1.4843 C 0 0 0 0 0 0 -3.1892 2.5220 -0.1213 H 0 0 0 0 0 0 -4.3144 3.6144 -0.9206 H 0 0 0 0 0 0 -2.6187 3.6333 -1.3591 H 0 0 0 0 0 0 -3.9321 5.1319 2.4977 H 0 0 0 0 0 0 -5.1033 4.5452 1.3232 H 0 0 0 0 0 0 -4.0246 3.4146 2.1318 H 0 0 0 0 0 0 -2.4794 6.2078 -0.8106 H 0 0 0 0 0 0 -4.1741 6.2195 -0.3678 H 0 0 0 0 0 0 -2.9625 6.7723 0.7827 H 0 0 0 0 0 0 0.0257 3.9926 2.4741 H 0 0 0 0 0 0 3.3010 3.1547 0.0171 H 0 0 0 0 0 0 1.8661 3.6231 -0.8160 H 0 0 0 0 0 0 -0.0386 1.6567 -1.0793 H 0 0 0 0 0 0 -1.0911 -1.1497 -0.8648 H 0 0 0 0 0 0 -0.7119 -3.3471 0.2320 H 0 0 0 0 0 0 1.1914 -3.6516 1.8036 H 0 0 0 0 0 0 2.7223 -1.7441 2.2800 H 0 0 0 0 0 0 5.7229 6.0781 2.7930 H 0 0 0 0 0 0 7.1658 8.0875 2.6116 H 0 0 0 0 0 0 3.6230 7.2659 -0.7839 H 0 0 0 0 0 0 5.4918 11.1482 -2.1900 H 0 0 0 0 0 0 8.7285 11.9188 -2.9485 H 0 0 0 0 0 0 8.3284 13.4805 -4.8456 H 0 0 0 0 0 0 6.7049 15.3519 -4.5958 H 0 0 0 0 0 0 5.4885 15.6647 -2.4457 H 0 0 0 0 0 0 5.8901 14.1019 -0.5501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 4 51 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 52 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 53 1 0 0 0 11 54 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 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 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 2 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03142827 > 9_S_8_22_11_10 > 2.04124 > 6.65541e-05 > 1 > 9_S_8_22_11_10 $$$$ ZINC03142928 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 6.1105 5.7012 2.3138 C 0 0 0 0 0 0 7.4839 5.3150 1.7354 C 0 0 0 0 0 0 8.1399 4.2200 2.6006 C 0 0 0 0 0 0 7.4169 4.9528 0.2237 C 0 0 1 0 0 0 6.8805 5.7490 -0.2971 H 0 0 0 0 0 0 8.7849 4.8529 -0.4656 C 0 0 0 0 0 0 9.2777 3.7434 -0.6892 O 0 0 0 0 0 0 9.3924 6.0102 -0.7782 N 0 0 0 0 0 0 10.6550 6.0872 -1.3896 N 0 0 0 0 0 0 10.6789 5.9243 -2.7277 C 0 0 0 0 0 0 10.1466 6.9168 -3.5779 C 0 0 0 0 0 0 10.1746 6.7414 -4.9756 C 0 0 0 0 0 0 10.7337 5.5724 -5.5282 C 0 0 0 0 0 0 11.2640 4.5790 -4.6821 C 0 0 0 0 0 0 11.2367 4.7558 -3.2848 C 0 0 0 0 0 0 11.6963 6.3357 -0.5705 C 0 0 0 0 0 0 12.3623 7.5771 -0.6370 C 0 0 0 0 0 0 13.4485 7.8471 0.2188 C 0 0 0 0 0 0 13.8749 6.8752 1.1448 C 0 0 0 0 0 0 13.2161 5.6322 1.2119 C 0 0 0 0 0 0 12.1306 5.3631 0.3555 C 0 0 0 0 0 0 6.7058 3.6993 0.0067 N 0 0 0 0 0 0 5.4151 3.5575 -0.3006 C 0 0 0 0 0 0 4.6291 4.5058 -0.3451 O 0 0 0 0 0 0 4.9534 2.1381 -0.5219 C 0 0 0 0 0 0 5.8108 1.2392 -1.2020 C 0 0 0 0 0 0 5.4217 -0.0907 -1.4419 C 0 0 0 0 0 0 4.1607 -0.5370 -1.0144 C 0 0 0 0 0 0 3.2891 0.3444 -0.3505 C 0 0 0 0 0 0 3.6700 1.6848 -0.0908 C 0 0 0 0 0 0 2.7925 2.6016 0.5603 N 0 0 0 0 0 0 1.7021 2.3914 1.3145 C 0 0 0 0 0 0 1.2860 1.2865 1.6605 O 0 0 0 0 0 0 1.0524 3.6466 1.8282 C 0 0 0 0 0 0 0.3717 3.6269 3.0660 C 0 0 0 0 0 0 -0.2511 4.7899 3.5601 C 0 0 0 0 0 0 -0.2056 5.9834 2.8151 C 0 0 0 0 0 0 0.4573 6.0113 1.5736 C 0 0 0 0 0 0 1.0797 4.8483 1.0786 C 0 0 0 0 0 0 5.4340 4.8470 2.3531 H 0 0 0 0 0 0 6.2051 6.0865 3.3294 H 0 0 0 0 0 0 5.6290 6.4743 1.7140 H 0 0 0 0 0 0 8.1120 6.2033 1.8227 H 0 0 0 0 0 0 9.1437 3.9760 2.2508 H 0 0 0 0 0 0 8.2309 4.5433 3.6379 H 0 0 0 0 0 0 7.5552 3.2995 2.5965 H 0 0 0 0 0 0 8.9669 6.8997 -0.5665 H 0 0 0 0 0 0 9.7186 7.8152 -3.1597 H 0 0 0 0 0 0 9.7667 7.5034 -5.6235 H 0 0 0 0 0 0 10.7539 5.4362 -6.6002 H 0 0 0 0 0 0 11.6891 3.6790 -5.1016 H 0 0 0 0 0 0 11.6333 3.9891 -2.6347 H 0 0 0 0 0 0 12.0421 8.3245 -1.3478 H 0 0 0 0 0 0 13.9556 8.7992 0.1623 H 0 0 0 0 0 0 14.7094 7.0809 1.8002 H 0 0 0 0 0 0 13.5436 4.8821 1.9168 H 0 0 0 0 0 0 11.6329 4.4052 0.4049 H 0 0 0 0 0 0 7.2998 2.8823 -0.0154 H 0 0 0 0 0 0 6.7776 1.5662 -1.5587 H 0 0 0 0 0 0 6.0870 -0.7658 -1.9613 H 0 0 0 0 0 0 3.8536 -1.5556 -1.2025 H 0 0 0 0 0 0 2.3210 -0.0332 -0.0570 H 0 0 0 0 0 0 3.0573 3.5749 0.4662 H 0 0 0 0 0 0 0.3284 2.7115 3.6404 H 0 0 0 0 0 0 -0.7663 4.7635 4.5095 H 0 0 0 0 0 0 -0.6851 6.8748 3.1929 H 0 0 0 0 0 0 0.4843 6.9247 0.9969 H 0 0 0 0 0 0 1.5704 4.8912 0.1163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03142928 > 4_S_22_6_2_5 > 13.4743 > 5.61361e-05 > 1 > 4_S_22_6_2_5 $$$$ ZINC03143258 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.8224 4.5957 1.8671 C 0 0 0 0 0 0 -8.1273 4.0079 1.3556 C 0 0 0 0 0 0 -9.2712 4.8324 1.3351 C 0 0 0 0 0 0 -10.5100 4.3243 0.9065 C 0 0 0 0 0 0 -10.6165 2.9829 0.4999 C 0 0 0 0 0 0 -9.4832 2.1444 0.5087 C 0 0 0 0 0 0 -8.2280 2.6604 0.9169 C 0 0 0 0 0 0 -7.1168 1.7822 0.9423 N 0 0 0 0 0 0 -6.0196 1.8655 0.1722 C 0 0 0 0 0 0 -5.7757 2.8231 -0.5680 O 0 0 0 0 0 0 -4.9996 0.7103 0.2716 C 0 0 1 0 0 0 -4.5197 0.7566 1.2498 H 0 0 0 0 0 0 -5.7881 -0.5663 0.1069 C 0 0 0 0 0 0 -6.5016 -0.8812 -1.0778 C 0 0 0 0 0 0 -7.2377 -2.0751 -1.2022 C 0 0 0 0 0 0 -7.2857 -3.0032 -0.1401 C 0 0 0 0 0 0 -6.5784 -2.7035 1.0446 C 0 0 0 0 0 0 -5.8438 -1.5071 1.1610 C 0 0 0 0 0 0 -8.0585 -4.2562 -0.2641 N 0 3 0 0 0 0 -8.0564 -5.0332 0.6855 O 0 0 0 0 0 0 -8.6796 -4.4531 -1.3037 O 0 5 0 0 0 0 -3.9696 0.9278 -0.7437 N 0 0 0 0 0 0 -3.4171 0.1172 -1.6508 C 0 0 0 0 0 0 -3.4205 -1.1089 -1.5824 O 0 0 0 0 0 0 -2.7738 0.8647 -2.7826 C 0 0 0 0 0 0 -3.4833 1.9474 -3.3453 C 0 0 0 0 0 0 -2.9242 2.6754 -4.4065 C 0 0 0 0 0 0 -1.7169 2.3633 -4.9120 N 0 0 0 0 0 0 -1.0194 1.3321 -4.3996 C 0 0 0 0 0 0 -1.4995 0.5387 -3.3224 C 0 0 0 0 0 0 -0.6941 -0.5208 -2.8289 C 0 0 0 0 0 0 0.5626 -0.7950 -3.3987 C 0 0 0 0 0 0 1.0335 -0.0135 -4.4659 C 0 0 0 0 0 0 0.2419 1.0406 -4.9543 C 0 0 0 0 0 0 -3.6229 3.8242 -5.0275 C 0 0 0 0 0 0 -4.5172 4.6259 -4.2781 C 0 0 0 0 0 0 -5.1944 5.7107 -4.8696 C 0 0 0 0 0 0 -4.9875 6.0140 -6.2275 C 0 0 0 0 0 0 -4.1015 5.2308 -6.9893 C 0 0 0 0 0 0 -3.4280 4.1472 -6.3916 C 0 0 0 0 0 0 -9.6298 0.7019 0.0529 C 0 0 0 0 0 0 -6.1933 4.9011 1.0309 H 0 0 0 0 0 0 -7.0038 5.4730 2.4881 H 0 0 0 0 0 0 -6.2737 3.8743 2.4718 H 0 0 0 0 0 0 -9.2054 5.8622 1.6550 H 0 0 0 0 0 0 -11.3811 4.9635 0.8948 H 0 0 0 0 0 0 -11.5754 2.6039 0.1771 H 0 0 0 0 0 0 -7.2610 0.8925 1.3936 H 0 0 0 0 0 0 -6.4768 -0.1977 -1.9155 H 0 0 0 0 0 0 -7.7613 -2.2817 -2.1249 H 0 0 0 0 0 0 -6.5911 -3.4017 1.8697 H 0 0 0 0 0 0 -5.3031 -1.3203 2.0782 H 0 0 0 0 0 0 -3.8807 1.9069 -0.9827 H 0 0 0 0 0 0 -4.4727 2.2023 -2.9907 H 0 0 0 0 0 0 -1.0210 -1.1463 -2.0121 H 0 0 0 0 0 0 1.1640 -1.6093 -3.0168 H 0 0 0 0 0 0 1.9975 -0.2201 -4.9085 H 0 0 0 0 0 0 0.5972 1.6483 -5.7717 H 0 0 0 0 0 0 -4.6848 4.4189 -3.2313 H 0 0 0 0 0 0 -5.8715 6.3106 -4.2786 H 0 0 0 0 0 0 -5.5051 6.8459 -6.6831 H 0 0 0 0 0 0 -3.9364 5.4586 -8.0323 H 0 0 0 0 0 0 -2.7510 3.5512 -6.9867 H 0 0 0 0 0 0 -9.2700 0.0125 0.8167 H 0 0 0 0 0 0 -10.6707 0.4534 -0.1553 H 0 0 0 0 0 0 -9.0590 0.5388 -0.8613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 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 13 1 0 0 0 11 22 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 19 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 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 35 1 0 0 0 28 29 2 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03143258 > 11_R_22_9_13_12 > -43.1138 > 4.53886e-05 > 1 > 11_R_22_9_13_12 $$$$ ZINC03143394 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 1.2790 1.4217 -2.0684 C 0 0 0 0 0 0 0.1033 0.6537 -1.9780 C 0 0 0 0 0 0 -1.0892 1.2445 -1.5177 C 0 0 0 0 0 0 -1.1244 2.6025 -1.1429 C 0 0 0 0 0 0 0.0636 3.3700 -1.2386 C 0 0 0 0 0 0 1.2574 2.7797 -1.6988 C 0 0 0 0 0 0 -2.3335 3.0928 -0.7030 O 0 0 0 0 0 0 -2.4040 4.4499 -0.2907 C 0 0 0 0 0 0 -3.8299 4.7238 0.2087 C 0 0 0 0 0 0 -4.1895 3.8133 1.2989 N 0 0 0 0 0 0 -4.9792 2.7222 1.1429 C 0 0 0 0 0 0 -5.5676 2.3378 0.1330 O 0 0 0 0 0 0 -5.0322 2.0556 2.4681 C 0 0 0 0 0 0 -5.7022 0.8903 2.8747 C 0 0 0 0 0 0 -5.5513 0.5057 4.2293 C 0 0 0 0 0 0 -4.7586 1.2761 5.1268 C 0 0 0 0 0 0 -4.0923 2.4417 4.6777 C 0 0 0 0 0 0 -4.2637 2.7954 3.3299 C 0 0 0 0 0 0 -3.7147 3.9373 2.5613 C 0 0 0 0 0 0 -2.9766 4.8119 3.0135 O 0 0 0 0 0 0 -4.6148 0.8918 6.4339 O 0 0 0 0 0 0 -5.7468 0.8560 7.2047 C 0 0 0 0 0 0 -6.4878 2.0452 7.4574 C 0 0 0 0 0 0 -7.6562 2.0209 8.2574 C 0 0 0 0 0 0 -8.0373 0.7767 8.7854 C 0 0 0 0 0 0 -7.3214 -0.3685 8.5477 C 0 0 0 0 0 0 -6.1588 -0.3791 7.7607 C 0 0 0 0 0 0 -8.0077 -1.4728 9.2587 C 0 0 0 0 0 0 -7.6439 -2.6483 9.2699 O 0 0 0 0 0 0 -9.0857 -0.9246 9.8685 N 0 0 0 0 0 0 -9.1869 0.4097 9.6498 C 0 0 0 0 0 0 -10.0490 1.1906 10.0505 O 0 0 0 0 0 0 -9.9999 -1.6833 10.7262 C 0 0 0 0 0 0 -9.3619 -1.9723 12.0926 C 0 0 0 0 0 0 -9.0041 -0.7320 12.6842 O 0 0 0 0 0 0 -8.3615 -0.7467 13.9019 C 0 0 0 0 0 0 -8.0496 -1.9235 14.6281 C 0 0 0 0 0 0 -7.3860 -1.8399 15.8683 C 0 0 0 0 0 0 -7.0283 -0.5853 16.3966 C 0 0 0 0 0 0 -7.3362 0.5876 15.6825 C 0 0 0 0 0 0 -7.9991 0.5029 14.4430 C 0 0 0 0 0 0 2.1951 0.9703 -2.4215 H 0 0 0 0 0 0 0.1139 -0.3886 -2.2618 H 0 0 0 0 0 0 -1.9900 0.6518 -1.4514 H 0 0 0 0 0 0 0.0869 4.4138 -0.9663 H 0 0 0 0 0 0 2.1586 3.3712 -1.7685 H 0 0 0 0 0 0 -1.6819 4.6492 0.5031 H 0 0 0 0 0 0 -2.1739 5.1111 -1.1275 H 0 0 0 0 0 0 -3.9102 5.7558 0.5538 H 0 0 0 0 0 0 -4.5334 4.6242 -0.6199 H 0 0 0 0 0 0 -6.3006 0.3171 2.1805 H 0 0 0 0 0 0 -6.0453 -0.3863 4.5866 H 0 0 0 0 0 0 -3.4785 3.0356 5.3401 H 0 0 0 0 0 0 -6.1538 2.9810 7.0329 H 0 0 0 0 0 0 -8.2304 2.9145 8.4588 H 0 0 0 0 0 0 -5.6057 -1.2917 7.5889 H 0 0 0 0 0 0 -10.9340 -1.1363 10.8667 H 0 0 0 0 0 0 -10.2668 -2.6206 10.2357 H 0 0 0 0 0 0 -10.0748 -2.5014 12.7269 H 0 0 0 0 0 0 -8.4836 -2.6087 11.9713 H 0 0 0 0 0 0 -8.3085 -2.9031 14.2573 H 0 0 0 0 0 0 -7.1515 -2.7413 16.4155 H 0 0 0 0 0 0 -6.5198 -0.5225 17.3480 H 0 0 0 0 0 0 -7.0653 1.5532 16.0841 H 0 0 0 0 0 0 -8.2351 1.4059 13.8988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M END > ZINC03143394 > 38.5966 > 6.54117e-05 > 1 $$$$ ZINC03145744 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 12.1233 1.3012 -0.9686 C 0 0 0 0 0 0 10.6423 1.1123 -0.6373 C 0 0 0 0 0 0 10.4156 -0.2697 -0.4099 O 0 0 0 0 0 0 9.1735 -0.6730 0.0354 C 0 0 0 0 0 0 8.0385 0.1750 0.0826 C 0 0 0 0 0 0 6.7889 -0.3093 0.5278 C 0 0 0 0 0 0 6.6733 -1.6608 0.9233 C 0 0 0 0 0 0 7.7936 -2.5103 0.8805 C 0 0 0 0 0 0 9.0428 -2.0175 0.4554 C 0 0 0 0 0 0 10.1166 -2.8698 0.4027 O 0 0 0 0 0 0 11.0835 -2.7874 1.3484 C 0 0 0 0 0 0 11.0292 -2.0404 2.3294 O 0 0 0 0 0 0 12.2257 -3.7133 1.0897 C 0 0 0 0 0 0 12.2743 -4.5429 -0.0579 C 0 0 0 0 0 0 13.3682 -5.4051 -0.2714 C 0 0 0 0 0 0 14.4248 -5.4483 0.6572 C 0 0 0 0 0 0 14.3881 -4.6280 1.8000 C 0 0 0 0 0 0 13.2948 -3.7656 2.0140 C 0 0 0 0 0 0 5.6353 0.6042 0.5633 C 0 0 0 0 0 0 4.4676 0.2152 0.9333 N 0 0 0 0 0 0 3.4723 1.1341 0.9341 N 0 0 0 0 0 0 2.2007 0.8556 1.2564 C 0 0 0 0 0 0 1.8064 -0.2669 1.5798 O 0 0 0 0 0 0 1.2097 2.0172 1.2188 C 0 0 0 0 0 0 -0.1084 1.4975 0.8850 N 0 0 0 0 0 0 -0.8472 1.8844 -0.1577 C 0 0 0 0 0 0 -0.5407 2.8313 -0.8780 O 0 0 0 0 0 0 -2.0733 1.0562 -0.4042 C 0 0 0 0 0 0 -1.9599 -0.3546 -0.4284 C 0 0 0 0 0 0 -3.0854 -1.1617 -0.6828 C 0 0 0 0 0 0 -4.3369 -0.5649 -0.9195 C 0 0 0 0 0 0 -4.4592 0.8371 -0.8993 C 0 0 0 0 0 0 -3.3379 1.6521 -0.6443 C 0 0 0 0 0 0 -3.6227 3.6556 -0.5824 Br 0 0 0 0 0 0 12.3994 0.7356 -1.8588 H 0 0 0 0 0 0 12.3534 2.3507 -1.1520 H 0 0 0 0 0 0 12.7521 0.9579 -0.1467 H 0 0 0 0 0 0 10.0311 1.4666 -1.4686 H 0 0 0 0 0 0 10.3884 1.6941 0.2504 H 0 0 0 0 0 0 8.1096 1.2051 -0.2297 H 0 0 0 0 0 0 5.7250 -2.0556 1.2618 H 0 0 0 0 0 0 7.6960 -3.5425 1.1833 H 0 0 0 0 0 0 11.4779 -4.5276 -0.7881 H 0 0 0 0 0 0 13.3965 -6.0336 -1.1498 H 0 0 0 0 0 0 15.2634 -6.1096 0.4928 H 0 0 0 0 0 0 15.1985 -4.6589 2.5140 H 0 0 0 0 0 0 13.2796 -3.1402 2.8961 H 0 0 0 0 0 0 5.7981 1.6400 0.2606 H 0 0 0 0 0 0 3.7275 2.0700 0.6581 H 0 0 0 0 0 0 1.5442 2.7768 0.5098 H 0 0 0 0 0 0 1.1703 2.4846 2.2026 H 0 0 0 0 0 0 -0.3798 0.6581 1.3768 H 0 0 0 0 0 0 -1.0002 -0.8260 -0.2655 H 0 0 0 0 0 0 -2.9864 -2.2381 -0.7024 H 0 0 0 0 0 0 -5.2029 -1.1804 -1.1167 H 0 0 0 0 0 0 -5.4201 1.2976 -1.0758 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 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 26 27 2 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 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 M END > ZINC03145744 > 5.3613 > 6.07584e-05 > 1 $$$$ ZINC03145761 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.8809 4.1469 1.4899 C 0 0 0 0 0 0 2.5775 4.6736 1.3151 O 0 0 0 0 0 0 2.4173 5.8164 0.6241 C 0 0 0 0 0 0 3.3522 6.4454 0.1256 O 0 0 0 0 0 0 0.9910 6.2447 0.5233 C 0 0 0 0 0 0 -0.0588 5.4990 1.1109 C 0 0 0 0 0 0 -1.3953 5.9312 0.9969 C 0 0 0 0 0 0 -1.7096 7.1164 0.2938 C 0 0 0 0 0 0 -0.6642 7.8605 -0.2928 C 0 0 0 0 0 0 0.6724 7.4289 -0.1789 C 0 0 0 0 0 0 -3.0958 7.5915 0.1590 C 0 0 0 0 0 0 -4.0891 6.9603 0.6756 N 0 0 0 0 0 0 -5.3243 7.4860 0.4918 N 0 0 0 0 0 0 -6.4610 6.9150 0.9238 C 0 0 0 0 0 0 -6.4872 5.8213 1.4895 O 0 0 0 0 0 0 -7.6684 7.6820 0.6317 C 0 0 0 0 0 0 -7.6584 9.0341 0.4874 C 0 0 0 0 0 0 -8.8218 9.8681 0.2366 C 0 0 0 0 0 0 -8.7437 11.2063 0.1197 C 0 0 0 0 0 0 -9.8640 12.1237 -0.1541 C 0 0 0 0 0 0 -11.1456 11.6646 -0.5395 C 0 0 0 0 0 0 -12.1929 12.5773 -0.7732 C 0 0 0 0 0 0 -11.9735 13.9587 -0.6194 C 0 0 0 0 0 0 -10.7041 14.4258 -0.2318 C 0 0 0 0 0 0 -9.6576 13.5120 0.0003 C 0 0 0 0 0 0 -8.8156 6.8877 0.5578 N 0 0 0 0 0 0 -9.5798 6.7207 -0.5305 C 0 0 0 0 0 0 -9.4311 7.3500 -1.5776 O 0 0 0 0 0 0 -10.6037 5.6266 -0.4277 C 0 0 0 0 0 0 -11.2532 5.3442 0.7981 C 0 0 0 0 0 0 -12.2214 4.3231 0.8720 C 0 0 0 0 0 0 -12.5555 3.5830 -0.2781 C 0 0 0 0 0 0 -11.9264 3.8685 -1.5046 C 0 0 0 0 0 0 -10.9586 4.8894 -1.5790 C 0 0 0 0 0 0 4.5170 4.8535 2.0248 H 0 0 0 0 0 0 3.8347 3.2242 2.0681 H 0 0 0 0 0 0 4.3420 3.9236 0.5269 H 0 0 0 0 0 0 0.1455 4.5880 1.6551 H 0 0 0 0 0 0 -2.1793 5.3431 1.4542 H 0 0 0 0 0 0 -0.8780 8.7696 -0.8364 H 0 0 0 0 0 0 1.4585 8.0140 -0.6363 H 0 0 0 0 0 0 -3.2627 8.5119 -0.4030 H 0 0 0 0 0 0 -5.3740 8.3445 -0.0330 H 0 0 0 0 0 0 -6.7223 9.5643 0.5826 H 0 0 0 0 0 0 -9.7856 9.3945 0.1426 H 0 0 0 0 0 0 -7.7754 11.6747 0.2209 H 0 0 0 0 0 0 -11.3429 10.6122 -0.6758 H 0 0 0 0 0 0 -13.1654 12.2148 -1.0733 H 0 0 0 0 0 0 -12.7773 14.6581 -0.7990 H 0 0 0 0 0 0 -10.5324 15.4855 -0.1112 H 0 0 0 0 0 0 -8.6902 13.8864 0.3016 H 0 0 0 0 0 0 -8.8526 6.1366 1.2320 H 0 0 0 0 0 0 -11.0246 5.9120 1.6886 H 0 0 0 0 0 0 -12.7126 4.1102 1.8107 H 0 0 0 0 0 0 -13.2990 2.8010 -0.2215 H 0 0 0 0 0 0 -12.1873 3.3071 -2.3903 H 0 0 0 0 0 0 -10.4830 5.1087 -2.5253 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 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 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 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 26 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 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 1 0 0 0 26 52 1 0 0 0 27 28 2 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 30 53 1 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 M END > ZINC03145761 > 18.1311 > 6.59878e-05 > 1 $$$$ ZINC03165729 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -2.1120 1.4722 0.3812 C 0 0 0 0 0 0 -1.5622 2.3224 1.5101 C 0 0 0 0 0 0 -1.8278 3.7076 1.5344 C 0 0 0 0 0 0 -1.3234 4.5072 2.5758 C 0 0 0 0 0 0 -0.5519 3.9226 3.5959 C 0 0 0 0 0 0 -0.2843 2.5404 3.5756 C 0 0 0 0 0 0 -0.7877 1.7249 2.5307 C 0 0 0 0 0 0 -0.5681 0.3668 2.4432 O 0 0 0 0 0 0 0.2141 -0.2597 3.4610 C 0 0 0 0 0 0 0.3343 -1.7575 3.1711 C 0 0 0 0 0 0 0.9673 -2.4820 3.9374 O 0 0 0 0 0 0 -0.2790 -2.2009 2.0640 N 0 0 0 0 0 0 -0.2788 -3.4896 1.6422 N 0 0 0 0 0 0 -0.9235 -3.7548 0.5637 C 0 0 0 0 0 0 -0.9954 -5.0837 0.0101 C 0 0 0 0 0 0 -1.6413 -5.5512 -1.1075 C 0 0 0 0 0 0 -1.3732 -6.9484 -1.1841 C 0 0 0 0 0 0 -0.5812 -7.1994 -0.1041 C 0 0 0 0 0 0 -0.3376 -6.0990 0.6465 O 0 0 0 0 0 0 0.0794 -8.7678 0.3250 S 0 0 0 0 0 0 1.7296 -8.7910 -0.4720 C 0 0 0 0 0 0 2.1342 -7.8692 -1.2961 N 0 0 0 0 0 0 3.3940 -7.9786 -1.8888 C 0 0 0 0 0 0 3.8288 -6.9718 -2.7746 C 0 0 0 0 0 0 5.0927 -7.0643 -3.3893 C 0 0 0 0 0 0 5.9288 -8.1652 -3.1213 C 0 0 0 0 0 0 5.4996 -9.1736 -2.2366 C 0 0 0 0 0 0 4.2324 -9.0800 -1.6200 C 0 0 0 0 0 0 3.7441 -10.1309 -0.6662 C 0 0 0 0 0 0 4.4571 -11.1109 -0.4257 O 0 0 0 0 0 0 2.5125 -9.9293 -0.1183 N 0 0 0 0 0 0 2.0574 -10.8819 0.8441 C 0 0 0 0 0 0 1.4787 -12.1001 0.4200 C 0 0 0 0 0 0 1.0224 -13.0332 1.3708 C 0 0 0 0 0 0 1.1426 -12.7558 2.7463 C 0 0 0 0 0 0 1.7226 -11.5457 3.1733 C 0 0 0 0 0 0 2.1814 -10.6101 2.2263 C 0 0 0 0 0 0 -2.7647 0.6953 0.7799 H 0 0 0 0 0 0 -2.6869 2.0687 -0.3273 H 0 0 0 0 0 0 -1.2957 0.9941 -0.1605 H 0 0 0 0 0 0 -2.4196 4.1647 0.7547 H 0 0 0 0 0 0 -1.5283 5.5681 2.5920 H 0 0 0 0 0 0 -0.1635 4.5352 4.3966 H 0 0 0 0 0 0 0.3118 2.1331 4.3776 H 0 0 0 0 0 0 1.2175 0.1670 3.4949 H 0 0 0 0 0 0 -0.2521 -0.1336 4.4392 H 0 0 0 0 0 0 -0.7748 -1.5225 1.5035 H 0 0 0 0 0 0 -1.4507 -2.9721 0.0162 H 0 0 0 0 0 0 -2.2339 -4.9583 -1.7887 H 0 0 0 0 0 0 -1.7036 -7.6636 -1.9230 H 0 0 0 0 0 0 3.1927 -6.1238 -2.9844 H 0 0 0 0 0 0 5.4209 -6.2890 -4.0661 H 0 0 0 0 0 0 6.8991 -8.2364 -3.5916 H 0 0 0 0 0 0 6.1430 -10.0174 -2.0288 H 0 0 0 0 0 0 1.3879 -12.3250 -0.6330 H 0 0 0 0 0 0 0.5836 -13.9650 1.0446 H 0 0 0 0 0 0 0.7943 -13.4739 3.4746 H 0 0 0 0 0 0 1.8186 -11.3356 4.2288 H 0 0 0 0 0 0 2.6270 -9.6854 2.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 14 15 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 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 22 2 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 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03165729 > 55.3873 > 0.000101874 > 1 $$$$ ZINC03167491 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 5.0042 -0.3845 -1.9028 C 0 0 0 0 0 0 4.1261 0.7284 -1.3693 C 0 0 0 0 0 0 2.8100 0.8849 -1.8558 C 0 0 0 0 0 0 1.9908 1.9178 -1.3572 C 0 0 0 0 0 0 2.4912 2.7898 -0.3710 C 0 0 0 0 0 0 3.8032 2.6397 0.1182 C 0 0 0 0 0 0 4.6209 1.6060 -0.3804 C 0 0 0 0 0 0 1.4546 4.1067 0.2647 S 0 0 0 0 0 0 2.3128 5.2267 0.6808 O 0 0 0 0 0 0 0.3294 4.3297 -0.6546 O 0 0 0 0 0 0 0.7948 3.4213 1.6958 N 0 0 1 0 0 0 1.6687 3.0236 2.7184 N 0 0 0 0 0 0 1.5565 3.6766 3.8313 C 0 0 0 0 0 0 0.5657 4.7576 4.0306 C 0 0 0 0 0 0 0.8086 6.0540 3.5270 C 0 0 0 0 0 0 -0.1409 7.0769 3.7153 C 0 0 0 0 0 0 -1.3344 6.8102 4.4137 C 0 0 0 0 0 0 -1.5781 5.5204 4.9242 C 0 0 0 0 0 0 -0.6296 4.4963 4.7338 C 0 0 0 0 0 0 2.4485 3.3114 4.9601 C 0 0 0 0 0 0 2.6456 4.1962 6.0468 C 0 0 0 0 0 0 3.4955 3.8539 7.1169 C 0 0 0 0 0 0 4.1747 2.6118 7.1253 C 0 0 0 0 0 0 3.9831 1.7310 6.0446 C 0 0 0 0 0 0 3.1343 2.0734 4.9747 C 0 0 0 0 0 0 5.0228 2.1944 8.1270 O 0 0 0 0 0 0 5.2503 3.0670 9.2241 C 0 0 0 0 0 0 6.2245 2.3897 10.1902 C 0 0 0 0 0 0 6.5763 3.4463 11.6266 S 0 0 0 0 0 0 7.6906 2.3842 12.5031 C 0 0 0 0 0 0 8.0753 1.1763 12.1027 N 0 0 0 0 0 0 8.8928 0.7145 13.1224 N 0 0 0 0 0 0 8.9936 1.5871 14.0823 N 0 0 0 0 0 0 8.2586 2.6532 13.6912 N 0 0 0 0 0 0 8.0653 3.8301 14.4531 C 0 0 0 0 0 0 8.2945 5.1098 13.8979 C 0 0 0 0 0 0 8.1129 6.2659 14.6822 C 0 0 0 0 0 0 7.7127 6.1497 16.0274 C 0 0 0 0 0 0 7.4995 4.8768 16.5909 C 0 0 0 0 0 0 7.6802 3.7201 15.8073 C 0 0 0 0 0 0 6.0564 -0.0997 -1.8724 H 0 0 0 0 0 0 4.8748 -1.2860 -1.3035 H 0 0 0 0 0 0 4.7507 -0.6199 -2.9369 H 0 0 0 0 0 0 2.4232 0.2155 -2.6108 H 0 0 0 0 0 0 0.9825 2.0470 -1.7229 H 0 0 0 0 0 0 4.1668 3.3170 0.8775 H 0 0 0 0 0 0 5.6256 1.4909 0.0005 H 0 0 0 0 0 0 0.0705 4.0437 2.0522 H 0 0 0 0 0 0 1.7226 6.2638 2.9878 H 0 0 0 0 0 0 0.0475 8.0653 3.3207 H 0 0 0 0 0 0 -2.0632 7.5956 4.5569 H 0 0 0 0 0 0 -2.4937 5.3159 5.4607 H 0 0 0 0 0 0 -0.8219 3.5073 5.1260 H 0 0 0 0 0 0 2.1504 5.1559 6.0733 H 0 0 0 0 0 0 3.6095 4.5664 7.9192 H 0 0 0 0 0 0 4.4954 0.7801 6.0361 H 0 0 0 0 0 0 3.0134 1.3694 4.1636 H 0 0 0 0 0 0 5.6742 4.0101 8.8752 H 0 0 0 0 0 0 4.3119 3.2812 9.7381 H 0 0 0 0 0 0 5.8057 1.4429 10.5336 H 0 0 0 0 0 0 7.1579 2.1610 9.6744 H 0 0 0 0 0 0 8.6129 5.2110 12.8702 H 0 0 0 0 0 0 8.2847 7.2426 14.2527 H 0 0 0 0 0 0 7.5754 7.0370 16.6294 H 0 0 0 0 0 0 7.2008 4.7867 17.6256 H 0 0 0 0 0 0 7.5227 2.7447 16.2460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 48 1 0 0 0 12 13 2 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC03167491 > 54.478 > 9.27215e-05 > 1 > 11_R_8_12_48 $$$$ ZINC03187997 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.9091 -6.5709 1.5696 C 0 0 0 0 0 0 2.7420 -5.9365 0.7971 C 0 0 1 0 0 0 2.7841 -6.2404 -0.2494 H 0 0 0 0 0 0 1.3588 -6.3246 1.3356 C 0 0 0 0 0 0 0.6753 -5.4024 1.8502 O 0 0 0 0 0 0 2.7801 -4.4913 0.8764 N 0 0 0 0 0 0 3.5204 -3.6186 0.1963 C 0 0 0 0 0 0 4.4548 -3.9680 -0.5280 O 0 0 0 0 0 0 3.1314 -2.2193 0.3714 C 0 0 0 0 0 0 1.9597 -1.8353 0.9441 C 0 0 0 0 0 0 1.5048 -0.4830 1.1011 C 0 0 0 0 0 0 1.6967 0.3048 2.1989 C 0 0 0 0 0 0 1.0481 1.5026 1.9856 N 0 0 0 0 0 0 0.3850 1.4807 0.8067 N 0 0 0 0 0 0 0.6415 0.2934 0.2706 C 0 0 0 0 0 0 0.0469 -0.0379 -1.0272 C 0 0 0 0 0 0 -1.2524 0.3921 -1.3604 C 0 0 0 0 0 0 -1.7881 0.0552 -2.6175 C 0 0 0 0 0 0 -0.9977 -0.7002 -3.4991 C 0 0 0 0 0 0 0.2491 -1.1098 -3.2029 N 0 0 0 0 0 0 0.7455 -0.7989 -1.9859 C 0 0 0 0 0 0 1.0066 2.6423 2.8287 C 0 0 0 0 0 0 2.0139 2.8481 3.7988 C 0 0 0 0 0 0 1.9737 3.9781 4.6396 C 0 0 0 0 0 0 0.9274 4.9123 4.5171 C 0 0 0 0 0 0 -0.0775 4.7177 3.5502 C 0 0 0 0 0 0 -0.0370 3.5885 2.7086 C 0 0 0 0 0 0 4.0644 -1.3234 -0.1540 N 0 0 0 0 0 0 4.7616 -0.4049 0.5289 C 0 0 0 0 0 0 4.6289 -0.1691 1.7308 O 0 0 0 0 0 0 5.8296 0.2881 -0.2687 C 0 0 0 0 0 0 5.6320 0.6036 -1.6342 C 0 0 0 0 0 0 6.6377 1.2674 -2.3644 C 0 0 0 0 0 0 7.8439 1.6295 -1.7350 C 0 0 0 0 0 0 8.0421 1.3339 -0.3727 C 0 0 0 0 0 0 7.0363 0.6706 0.3576 C 0 0 0 0 0 0 3.8803 -6.2868 2.6215 H 0 0 0 0 0 0 3.8467 -7.6583 1.5199 H 0 0 0 0 0 0 4.8704 -6.2686 1.1559 H 0 0 0 0 0 0 1.9539 -4.2105 1.4067 H 0 0 0 0 0 0 1.2813 -2.5946 1.3119 H 0 0 0 0 0 0 2.2605 0.1039 3.0973 H 0 0 0 0 0 0 -1.8337 0.9718 -0.6582 H 0 0 0 0 0 0 -2.7832 0.3654 -2.8970 H 0 0 0 0 0 0 -1.3743 -0.9753 -4.4732 H 0 0 0 0 0 0 1.7492 -1.1444 -1.7946 H 0 0 0 0 0 0 2.8317 2.1493 3.8968 H 0 0 0 0 0 0 2.7497 4.1274 5.3761 H 0 0 0 0 0 0 0.8973 5.7785 5.1619 H 0 0 0 0 0 0 -0.8808 5.4328 3.4510 H 0 0 0 0 0 0 -0.8120 3.4450 1.9697 H 0 0 0 0 0 0 4.4863 -1.6311 -1.0172 H 0 0 0 0 0 0 4.7051 0.3487 -2.1287 H 0 0 0 0 0 0 6.4802 1.5024 -3.4071 H 0 0 0 0 0 0 8.6144 2.1388 -2.2951 H 0 0 0 0 0 0 8.9637 1.6162 0.1148 H 0 0 0 0 0 0 7.1890 0.4486 1.4049 H 0 0 0 0 0 0 1.0168 -7.5194 1.2342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 58 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 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 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 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 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 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03187997 > 2_S_6_4_1_3 > -57.5657 > 5.6605e-05 > 1 > 2_S_6_4_1_3 $$$$ ZINC03188052 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 10.3047 -1.0224 -3.1008 C 0 0 0 0 0 0 10.4914 -2.4175 -3.1301 C 0 0 0 0 0 0 9.4805 -3.2736 -2.6512 C 0 0 0 0 0 0 8.2712 -2.7437 -2.1511 C 0 0 0 0 0 0 8.0976 -1.3396 -2.1085 C 0 0 0 0 0 0 9.1101 -0.4835 -2.5859 C 0 0 0 0 0 0 7.2096 -3.6738 -1.6404 C 0 0 0 0 0 0 7.5136 -4.7017 -1.0415 O 0 0 0 0 0 0 5.9524 -3.2966 -1.9318 N 0 0 0 0 0 0 4.7690 -3.9796 -1.6085 C 0 0 0 0 0 0 3.7528 -3.2441 -1.0910 C 0 0 0 0 0 0 2.3953 -3.5930 -0.7354 C 0 0 0 0 0 0 1.6241 -4.6445 -1.1558 C 0 0 0 0 0 0 0.3917 -4.5583 -0.5431 N 0 0 0 0 0 0 0.3376 -3.4685 0.2551 N 0 0 0 0 0 0 1.5354 -2.9070 0.1778 C 0 0 0 0 0 0 1.8013 -1.7116 0.9833 C 0 0 0 0 0 0 0.8120 -0.7256 1.1655 C 0 0 0 0 0 0 1.1130 0.4163 1.9312 C 0 0 0 0 0 0 2.3961 0.5263 2.4917 C 0 0 0 0 0 0 3.3519 -0.4074 2.3305 N 0 0 0 0 0 0 3.0503 -1.5048 1.6030 C 0 0 0 0 0 0 -0.7233 -5.4275 -0.6775 C 0 0 0 0 0 0 -0.5584 -6.7276 -1.2094 C 0 0 0 0 0 0 -1.6653 -7.5876 -1.3493 C 0 0 0 0 0 0 -2.9474 -7.1587 -0.9569 C 0 0 0 0 0 0 -3.1215 -5.8686 -0.4210 C 0 0 0 0 0 0 -2.0148 -5.0079 -0.2810 C 0 0 0 0 0 0 4.6558 -5.4213 -1.8612 C 0 0 0 0 0 0 4.1178 -6.2354 -1.1140 O 0 0 0 0 0 0 5.1628 -5.7584 -3.0528 N 0 0 0 0 0 0 5.0697 -7.0794 -3.6698 C 0 0 0 0 0 0 5.5618 -7.0180 -5.1299 C 0 0 0 0 0 0 5.2723 -8.2952 -5.9215 C 0 0 0 0 0 0 4.7386 -9.2577 -5.3297 O 0 0 0 0 0 0 11.0817 -0.3669 -3.4666 H 0 0 0 0 0 0 11.4097 -2.8349 -3.5178 H 0 0 0 0 0 0 9.6287 -4.3454 -2.6710 H 0 0 0 0 0 0 7.1975 -0.9069 -1.6967 H 0 0 0 0 0 0 8.9738 0.5877 -2.5516 H 0 0 0 0 0 0 5.8504 -2.4050 -2.3843 H 0 0 0 0 0 0 3.9857 -2.1998 -0.9479 H 0 0 0 0 0 0 1.8470 -5.4403 -1.8506 H 0 0 0 0 0 0 -0.1646 -0.8405 0.7178 H 0 0 0 0 0 0 0.3751 1.1886 2.0869 H 0 0 0 0 0 0 2.6629 1.3893 3.0838 H 0 0 0 0 0 0 3.8400 -2.2358 1.5116 H 0 0 0 0 0 0 0.4165 -7.0865 -1.5061 H 0 0 0 0 0 0 -1.5252 -8.5787 -1.7568 H 0 0 0 0 0 0 -3.7944 -7.8205 -1.0649 H 0 0 0 0 0 0 -4.1030 -5.5369 -0.1161 H 0 0 0 0 0 0 -2.1596 -4.0198 0.1305 H 0 0 0 0 0 0 5.6102 -5.0402 -3.5945 H 0 0 0 0 0 0 5.6588 -7.8016 -3.1024 H 0 0 0 0 0 0 4.0338 -7.4231 -3.6355 H 0 0 0 0 0 0 5.0733 -6.2024 -5.6617 H 0 0 0 0 0 0 6.6347 -6.8333 -5.1664 H 0 0 0 0 0 0 5.5915 -8.2700 -7.1287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 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 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 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 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03188052 > -26.4978 > 9.01877e-05 > 1 $$$$ ZINC03202353 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.8733 0.3126 0.1097 C 0 0 0 0 0 0 -0.2935 0.5188 -0.8684 C 0 0 0 0 0 0 -0.2055 -0.3792 -2.0323 N 0 0 0 0 0 0 -0.6383 -1.7744 -1.8446 C 0 0 0 0 0 0 -2.1548 -1.8969 -2.0345 C 0 0 0 0 0 0 0.6720 0.0953 -3.4542 S 0 0 0 0 0 0 0.3319 -0.8578 -4.5205 O 0 0 0 0 0 0 0.4563 1.5381 -3.6404 O 0 0 0 0 0 0 2.3873 -0.1668 -2.9969 C 0 0 0 0 0 0 3.2959 0.9084 -3.0493 C 0 0 0 0 0 0 4.6344 0.7123 -2.6553 C 0 0 0 0 0 0 5.0604 -0.5567 -2.2118 C 0 0 0 0 0 0 4.1525 -1.6425 -2.1706 C 0 0 0 0 0 0 2.8110 -1.4354 -2.5587 C 0 0 0 0 0 0 4.5730 -2.9934 -1.6724 C 0 0 0 0 0 0 3.7890 -3.6966 -1.0367 O 0 0 0 0 0 0 5.8090 -3.3741 -2.0285 N 0 0 0 0 0 0 6.3725 -4.5542 -1.6745 N 0 0 0 0 0 0 7.5538 -4.8023 -2.1162 C 0 0 0 0 0 0 8.2638 -6.0508 -1.7959 C 0 0 0 0 0 0 7.6807 -7.0484 -0.9804 C 0 0 0 0 0 0 8.3833 -8.2341 -0.6912 C 0 0 0 0 0 0 9.6773 -8.4392 -1.2122 C 0 0 0 0 0 0 10.2621 -7.4466 -2.0252 C 0 0 0 0 0 0 9.5598 -6.2605 -2.3152 C 0 0 0 0 0 0 10.3499 -9.5753 -0.9373 N 0 0 0 0 0 0 10.8870 -9.7625 0.2867 C 0 0 0 0 0 0 12.0656 -9.0809 0.6583 C 0 0 0 0 0 0 12.6255 -9.2750 1.9362 C 0 0 0 0 0 0 12.0097 -10.1525 2.8498 C 0 0 0 0 0 0 10.8337 -10.8355 2.4836 C 0 0 0 0 0 0 10.2741 -10.6408 1.2056 C 0 0 0 0 0 0 10.4787 -10.5294 -1.8833 C 0 0 0 0 0 0 11.7165 -10.7255 -2.5324 C 0 0 0 0 0 0 11.8508 -11.7202 -3.5207 C 0 0 0 0 0 0 10.7472 -12.5243 -3.8662 C 0 0 0 0 0 0 9.5098 -12.3328 -3.2214 C 0 0 0 0 0 0 9.3763 -11.3385 -2.2326 C 0 0 0 0 0 0 0.9235 -0.7125 0.4759 H 0 0 0 0 0 0 1.8311 0.5513 -0.3508 H 0 0 0 0 0 0 0.7624 0.9633 0.9773 H 0 0 0 0 0 0 -0.3135 1.5542 -1.2117 H 0 0 0 0 0 0 -1.2415 0.3547 -0.3558 H 0 0 0 0 0 0 -0.1404 -2.4182 -2.5698 H 0 0 0 0 0 0 -0.3438 -2.1350 -0.8591 H 0 0 0 0 0 0 -2.4757 -2.9334 -1.9308 H 0 0 0 0 0 0 -2.7030 -1.3052 -1.3018 H 0 0 0 0 0 0 -2.4500 -1.5576 -3.0283 H 0 0 0 0 0 0 2.9570 1.8791 -3.3822 H 0 0 0 0 0 0 5.3292 1.5398 -2.6832 H 0 0 0 0 0 0 6.0836 -0.6817 -1.8868 H 0 0 0 0 0 0 2.1034 -2.2496 -2.5189 H 0 0 0 0 0 0 6.3638 -2.7643 -2.6070 H 0 0 0 0 0 0 8.0657 -4.0779 -2.7519 H 0 0 0 0 0 0 6.6899 -6.9123 -0.5703 H 0 0 0 0 0 0 7.9267 -8.9872 -0.0662 H 0 0 0 0 0 0 11.2517 -7.5977 -2.4302 H 0 0 0 0 0 0 10.0269 -5.5152 -2.9419 H 0 0 0 0 0 0 12.5409 -8.4064 -0.0381 H 0 0 0 0 0 0 13.5272 -8.7498 2.2144 H 0 0 0 0 0 0 12.4390 -10.3020 3.8302 H 0 0 0 0 0 0 10.3596 -11.5100 3.1813 H 0 0 0 0 0 0 9.3735 -11.1684 0.9289 H 0 0 0 0 0 0 12.5664 -10.1136 -2.2692 H 0 0 0 0 0 0 12.8015 -11.8661 -4.0119 H 0 0 0 0 0 0 10.8499 -13.2877 -4.6241 H 0 0 0 0 0 0 8.6616 -12.9477 -3.4839 H 0 0 0 0 0 0 8.4250 -11.1952 -1.7422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 19 20 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03202353 > 10.5336 > 7.94435e-05 > 1 $$$$ ZINC03203195 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.3638 1.0692 -0.0438 C 0 0 0 0 0 0 -4.4585 1.8384 -0.8218 O 0 0 0 0 0 0 -3.1196 1.5159 -0.7717 C 0 0 0 0 0 0 -2.5852 0.4523 -0.0115 C 0 0 0 0 0 0 -1.2020 0.2000 -0.0253 C 0 0 0 0 0 0 -0.3156 0.9968 -0.7913 C 0 0 0 0 0 0 -0.8445 2.0694 -1.5618 C 0 0 0 0 0 0 -2.2436 2.3081 -1.5364 C 0 0 0 0 0 0 0.0174 2.8270 -2.3306 O 0 0 0 0 0 0 -0.4817 3.9774 -2.9969 C 0 0 0 0 0 0 1.1534 0.6945 -0.7583 C 0 0 0 0 0 0 2.0391 1.5276 -0.9710 O 0 0 0 0 0 0 1.3883 -0.6180 -0.4590 O 0 0 0 0 0 0 2.7632 -0.9273 -0.3861 N 0 0 0 0 0 0 3.0107 -2.1616 -0.2187 C 0 0 0 0 0 0 1.9953 -3.2337 -0.1095 C 0 0 0 0 0 0 2.3447 -4.5291 0.0609 C 0 0 0 0 0 0 3.7500 -4.9649 0.1491 C 0 0 0 0 0 0 4.1385 -6.1823 0.3012 N 0 0 0 0 0 0 3.2073 -7.1663 0.3729 N 0 0 0 0 0 0 3.4594 -8.4560 0.6394 C 0 0 0 0 0 0 4.5930 -8.8800 0.8773 O 0 0 0 0 0 0 2.2544 -9.4405 0.6757 C 0 0 0 0 0 0 0.9319 -8.6417 0.7302 C 0 0 0 0 0 0 0.2641 -8.2479 -0.4568 C 0 0 0 0 0 0 -0.9080 -7.4696 -0.3996 C 0 0 0 0 0 0 -1.4311 -7.0734 0.8446 C 0 0 0 0 0 0 -0.7832 -7.4605 2.0318 C 0 0 0 0 0 0 0.3888 -8.2390 1.9745 C 0 0 0 0 0 0 2.2620 -10.4067 -0.5292 C 0 0 0 0 0 0 2.9544 -10.1400 -1.7404 C 0 0 0 0 0 0 2.9053 -11.0515 -2.8132 C 0 0 0 0 0 0 2.1609 -12.2394 -2.6987 C 0 0 0 0 0 0 1.4631 -12.5150 -1.5093 C 0 0 0 0 0 0 1.5134 -11.6043 -0.4367 C 0 0 0 0 0 0 2.4406 -10.1878 1.8598 O 0 0 0 0 0 0 4.7425 -3.8979 0.0516 C 0 0 0 0 0 0 4.4091 -2.5987 -0.1204 C 0 0 0 0 0 0 -5.3634 0.0225 -0.3509 H 0 0 0 0 0 0 -5.1312 1.1351 1.0199 H 0 0 0 0 0 0 -6.3742 1.4530 -0.1841 H 0 0 0 0 0 0 -3.2133 -0.1829 0.5938 H 0 0 0 0 0 0 -0.8268 -0.6125 0.5794 H 0 0 0 0 0 0 -2.6867 3.1062 -2.1108 H 0 0 0 0 0 0 0.3440 4.4916 -3.4884 H 0 0 0 0 0 0 -1.2061 3.7090 -3.7668 H 0 0 0 0 0 0 -0.9365 4.6798 -2.2971 H 0 0 0 0 0 0 0.9558 -2.9493 -0.1688 H 0 0 0 0 0 0 1.5481 -5.2525 0.1381 H 0 0 0 0 0 0 2.2423 -6.8864 0.2576 H 0 0 0 0 0 0 0.6432 -8.5406 -1.4258 H 0 0 0 0 0 0 -1.4112 -7.1825 -1.3122 H 0 0 0 0 0 0 -2.3347 -6.4821 0.8894 H 0 0 0 0 0 0 -1.1875 -7.1653 2.9897 H 0 0 0 0 0 0 0.8742 -8.5255 2.8974 H 0 0 0 0 0 0 3.5364 -9.2397 -1.8728 H 0 0 0 0 0 0 3.4423 -10.8395 -3.7267 H 0 0 0 0 0 0 2.1250 -12.9386 -3.5218 H 0 0 0 0 0 0 0.8879 -13.4252 -1.4175 H 0 0 0 0 0 0 0.9671 -11.8236 0.4705 H 0 0 0 0 0 0 3.3612 -10.4221 1.8415 H 0 0 0 0 0 0 5.7853 -4.1714 0.1194 H 0 0 0 0 0 0 5.1588 -1.8236 -0.1920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 10 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 14 1 0 0 0 14 15 2 0 0 0 15 38 1 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 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 36 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03203195 > 68.3129 > 8.72194e-05 > 1 $$$$ ZINC03211723 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.6481 2.6296 3.1473 C 0 0 0 0 0 0 6.1928 3.3305 1.9137 C 0 0 0 0 0 0 7.4263 4.0095 2.0056 C 0 0 0 0 0 0 7.9645 4.6650 0.8840 C 0 0 0 0 0 0 7.2719 4.6411 -0.3388 C 0 0 0 0 0 0 6.0415 3.9659 -0.4405 C 0 0 0 0 0 0 5.4843 3.3096 0.6852 C 0 0 0 0 0 0 4.2538 2.5945 0.6452 N 0 0 0 0 0 0 3.3131 2.5344 -0.3142 C 0 0 0 0 0 0 3.3082 3.2048 -1.3429 O 0 0 0 0 0 0 2.1616 1.6031 -0.0250 C 0 0 0 0 0 0 0.8287 2.0873 -0.0610 C 0 0 0 0 0 0 -0.2417 1.3066 0.1768 N 0 0 0 0 0 0 -0.0455 0.0014 0.4333 C 0 0 0 0 0 0 1.2294 -0.6012 0.4751 C 0 0 0 0 0 0 2.3673 0.2153 0.2362 C 0 0 0 0 0 0 3.7299 -0.3684 0.2484 C 0 0 0 0 0 0 4.3400 -0.7525 1.4642 C 0 0 0 0 0 0 5.6447 -1.2842 1.4774 C 0 0 0 0 0 0 6.3551 -1.4365 0.2731 C 0 0 0 0 0 0 5.7579 -1.0612 -0.9437 C 0 0 0 0 0 0 4.4518 -0.5329 -0.9547 C 0 0 0 0 0 0 7.6096 -1.9426 0.2863 F 0 0 0 0 0 0 1.3693 -2.0310 0.7405 C 0 0 0 0 0 0 1.4900 -3.1621 0.9527 N 0 0 0 0 0 0 -1.5435 -0.8939 0.7230 S 0 0 0 0 0 0 -2.8957 0.2929 0.4485 C 0 0 0 0 0 0 -4.2787 -0.3174 0.6600 C 0 0 0 0 0 0 -4.4496 -1.4661 1.0708 O 0 0 0 0 0 0 -5.2565 0.5427 0.3539 O 0 0 0 0 0 0 -6.6056 0.1308 0.4990 C 0 0 0 0 0 0 -7.5801 1.2327 0.1288 C 0 0 0 0 0 0 -8.6913 1.5003 0.9554 C 0 0 0 0 0 0 -9.6071 2.5121 0.6051 C 0 0 0 0 0 0 -9.4177 3.2562 -0.5756 C 0 0 0 0 0 0 -8.3134 2.9873 -1.4073 C 0 0 0 0 0 0 -7.3978 1.9756 -1.0570 C 0 0 0 0 0 0 0.4803 3.5410 -0.3447 C 0 0 0 0 0 0 5.5984 1.5533 2.9826 H 0 0 0 0 0 0 6.2846 2.8033 4.0155 H 0 0 0 0 0 0 4.6510 2.9977 3.3904 H 0 0 0 0 0 0 7.9711 4.0311 2.9384 H 0 0 0 0 0 0 8.9101 5.1825 0.9602 H 0 0 0 0 0 0 7.6850 5.1383 -1.2044 H 0 0 0 0 0 0 5.5524 3.9634 -1.4023 H 0 0 0 0 0 0 4.0689 2.0384 1.4617 H 0 0 0 0 0 0 3.8017 -0.6469 2.3952 H 0 0 0 0 0 0 6.1050 -1.5810 2.4083 H 0 0 0 0 0 0 6.3061 -1.1787 -1.8670 H 0 0 0 0 0 0 4.0041 -0.2410 -1.8944 H 0 0 0 0 0 0 -2.7736 1.1359 1.1280 H 0 0 0 0 0 0 -2.8272 0.6809 -0.5674 H 0 0 0 0 0 0 -6.7970 -0.7340 -0.1380 H 0 0 0 0 0 0 -6.7833 -0.1803 1.5296 H 0 0 0 0 0 0 -8.8440 0.9313 1.8612 H 0 0 0 0 0 0 -10.4559 2.7166 1.2418 H 0 0 0 0 0 0 -10.1204 4.0320 -0.8443 H 0 0 0 0 0 0 -8.1688 3.5561 -2.3145 H 0 0 0 0 0 0 -6.5525 1.7702 -1.6980 H 0 0 0 0 0 0 1.0550 4.2132 0.2924 H 0 0 0 0 0 0 0.6927 3.7849 -1.3860 H 0 0 0 0 0 0 -0.5771 3.7403 -0.1665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 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 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 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 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 24 25 3 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03211723 > -15.8897 > 8.24389e-05 > 1 $$$$ ZINC03220252 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 12.0657 10.1462 0.6516 C 0 0 0 0 0 0 12.3428 8.7762 0.4046 O 0 0 0 0 0 0 11.2765 7.9167 0.2317 C 0 0 0 0 0 0 9.9242 8.2969 0.4025 C 0 0 0 0 0 0 8.8732 7.3722 0.2229 C 0 0 0 0 0 0 9.1942 6.0477 -0.1421 C 0 0 0 0 0 0 10.5371 5.6384 -0.3219 C 0 0 0 0 0 0 11.5702 6.5819 -0.1221 C 0 0 0 0 0 0 12.8790 6.2097 -0.2914 O 0 0 0 0 0 0 13.4252 5.5690 0.8482 C 0 0 0 0 0 0 10.9052 4.3572 -0.6810 O 0 0 0 0 0 0 9.8807 3.4241 -0.9919 C 0 0 0 0 0 0 7.4673 7.7749 0.4250 C 0 0 0 0 0 0 6.5224 6.9135 0.9977 C 0 0 0 0 0 0 5.1867 7.3330 1.1466 C 0 0 0 0 0 0 4.8461 8.6558 0.7443 C 0 0 0 0 0 0 3.5497 9.2135 0.9064 C 0 0 0 0 0 0 3.2701 10.5223 0.4742 C 0 0 0 0 0 0 4.2821 11.2986 -0.1119 C 0 0 0 0 0 0 5.5743 10.7625 -0.2492 C 0 0 0 0 0 0 5.8759 9.4525 0.1717 C 0 0 0 0 0 0 7.1426 9.0175 0.0255 N 0 0 0 0 0 0 4.2174 6.3596 1.7541 C 0 0 0 0 0 0 4.5231 5.7391 2.7747 O 0 0 0 0 0 0 3.0795 6.1737 1.0727 N 0 0 0 0 0 0 2.0910 5.3221 1.4308 N 0 0 0 0 0 0 1.0128 5.4351 0.7394 C 0 0 0 0 0 0 -0.1263 4.5096 0.8431 C 0 0 0 0 0 0 -0.0809 3.3954 1.7138 C 0 0 0 0 0 0 -1.1624 2.4962 1.7852 C 0 0 0 0 0 0 -2.3012 2.7035 0.9852 C 0 0 0 0 0 0 -2.3565 3.8105 0.1175 C 0 0 0 0 0 0 -1.2747 4.7140 0.0363 C 0 0 0 0 0 0 -1.3714 5.8106 -0.7881 O 0 0 0 0 0 0 -1.3311 5.5281 -2.1909 C 0 0 0 0 0 0 0.1054 5.4609 -2.7322 C 0 0 0 0 0 0 0.9087 6.3537 -2.3751 O 0 0 0 0 0 0 11.4706 10.5846 -0.1509 H 0 0 0 0 0 0 11.5485 10.2826 1.6022 H 0 0 0 0 0 0 13.0037 10.6983 0.7051 H 0 0 0 0 0 0 9.6564 9.3042 0.6810 H 0 0 0 0 0 0 8.3788 5.3573 -0.2905 H 0 0 0 0 0 0 14.4723 5.3296 0.6647 H 0 0 0 0 0 0 13.3771 6.2180 1.7238 H 0 0 0 0 0 0 12.9031 4.6385 1.0742 H 0 0 0 0 0 0 9.2545 3.2153 -0.1235 H 0 0 0 0 0 0 9.2551 3.7758 -1.8136 H 0 0 0 0 0 0 10.3341 2.4834 -1.3037 H 0 0 0 0 0 0 6.8019 5.9236 1.3313 H 0 0 0 0 0 0 2.7413 8.6620 1.3619 H 0 0 0 0 0 0 2.2720 10.9249 0.5856 H 0 0 0 0 0 0 4.0685 12.3010 -0.4535 H 0 0 0 0 0 0 6.3588 11.3531 -0.6941 H 0 0 0 0 0 0 2.9265 6.6697 0.2013 H 0 0 0 0 0 0 0.9194 6.2544 0.0266 H 0 0 0 0 0 0 0.7940 3.2216 2.3235 H 0 0 0 0 0 0 -1.1120 1.6456 2.4486 H 0 0 0 0 0 0 -3.1315 2.0149 1.0338 H 0 0 0 0 0 0 -3.2330 3.9737 -0.4911 H 0 0 0 0 0 0 -1.8632 4.6091 -2.4398 H 0 0 0 0 0 0 -1.8440 6.3340 -2.7145 H 0 0 0 0 0 0 0.3786 4.5131 -3.4993 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 22 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 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03220252 > 4.79482 > 8.6873e-05 > 1 $$$$ ZINC03220864 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -10.1630 8.2302 -17.1982 C 0 0 0 0 0 0 -9.2158 8.1404 -15.9963 C 0 0 0 0 0 0 -9.3662 6.8202 -15.2272 C 0 0 0 0 0 0 -8.4172 6.7304 -14.0231 C 0 0 0 0 0 0 -8.5661 5.4102 -13.2523 C 0 0 0 0 0 0 -7.6201 5.3174 -12.0497 C 0 0 0 0 0 0 -7.8338 4.0685 -11.4080 O 0 0 0 0 0 0 -7.0829 3.7702 -10.2925 C 0 0 0 0 0 0 -7.3195 2.5237 -9.6812 C 0 0 0 0 0 0 -6.5998 2.1316 -8.5358 C 0 0 0 0 0 0 -5.6246 2.9849 -7.9785 C 0 0 0 0 0 0 -5.3833 4.2370 -8.5881 C 0 0 0 0 0 0 -6.1039 4.6281 -9.7337 C 0 0 0 0 0 0 -4.8862 2.5519 -6.7815 C 0 0 0 0 0 0 -3.9858 3.2855 -6.2313 N 0 0 0 0 0 0 -3.3648 2.7931 -5.1322 N 0 0 0 0 0 0 -2.4187 3.4477 -4.4416 C 0 0 0 0 0 0 -2.0558 4.5961 -4.6935 O 0 0 0 0 0 0 -1.8721 2.7059 -3.2547 C 0 0 0 0 0 0 -1.4999 3.4197 -2.0951 C 0 0 0 0 0 0 -0.9754 2.7437 -0.9767 C 0 0 0 0 0 0 -0.8103 1.3433 -1.0064 C 0 0 0 0 0 0 -1.1561 0.6275 -2.1712 C 0 0 0 0 0 0 -1.6809 1.3041 -3.2903 C 0 0 0 0 0 0 -0.2435 0.6148 0.2030 C 0 0 0 0 0 0 -0.8175 1.0082 1.4810 N 0 0 0 0 0 0 -2.1223 0.9948 1.8234 C 0 0 0 0 0 0 -3.2425 0.5801 1.0713 C 0 0 0 0 0 0 -4.5368 0.6521 1.6323 C 0 0 0 0 0 0 -4.7298 1.1339 2.9470 C 0 0 0 0 0 0 -3.6312 1.5528 3.7271 C 0 0 0 0 0 0 -2.3613 1.4641 3.1272 C 0 0 0 0 0 0 -1.1817 1.8400 3.7769 C 0 0 0 0 0 0 -1.2401 2.3352 5.0915 C 0 0 0 0 0 0 -2.4987 2.4400 5.7260 C 0 0 0 0 0 0 -3.6802 2.0521 5.0491 C 0 0 0 0 0 0 0.2173 1.5896 2.7238 S 0 0 0 0 0 0 1.0332 0.4518 3.1717 O 0 0 0 0 0 0 0.7781 2.8673 2.2618 O 0 0 0 0 0 0 -10.0347 9.1764 -17.7247 H 0 0 0 0 0 0 -9.9748 7.4266 -17.9108 H 0 0 0 0 0 0 -11.2056 8.1640 -16.8857 H 0 0 0 0 0 0 -9.4061 8.9799 -15.3261 H 0 0 0 0 0 0 -8.1868 8.2495 -16.3415 H 0 0 0 0 0 0 -9.1777 5.9836 -15.9018 H 0 0 0 0 0 0 -10.3972 6.7141 -14.8862 H 0 0 0 0 0 0 -8.6060 7.5667 -13.3485 H 0 0 0 0 0 0 -7.3864 6.8361 -14.3643 H 0 0 0 0 0 0 -8.3755 4.5706 -13.9219 H 0 0 0 0 0 0 -9.5947 5.3009 -12.9065 H 0 0 0 0 0 0 -7.8204 6.1369 -11.3575 H 0 0 0 0 0 0 -6.5851 5.3970 -12.3863 H 0 0 0 0 0 0 -8.0640 1.8622 -10.0996 H 0 0 0 0 0 0 -6.8051 1.1689 -8.0908 H 0 0 0 0 0 0 -4.6412 4.9092 -8.1798 H 0 0 0 0 0 0 -5.8843 5.5933 -10.1632 H 0 0 0 0 0 0 -5.1273 1.5728 -6.3641 H 0 0 0 0 0 0 -3.6497 1.8791 -4.8210 H 0 0 0 0 0 0 -1.6161 4.4947 -2.0646 H 0 0 0 0 0 0 -0.6942 3.3036 -0.0950 H 0 0 0 0 0 0 -1.0131 -0.4427 -2.2141 H 0 0 0 0 0 0 -1.9169 0.7384 -4.1797 H 0 0 0 0 0 0 -0.3700 -0.4621 0.0900 H 0 0 0 0 0 0 0.8332 0.7923 0.2281 H 0 0 0 0 0 0 -3.1184 0.2127 0.0635 H 0 0 0 0 0 0 -5.3892 0.3370 1.0482 H 0 0 0 0 0 0 -5.7290 1.1814 3.3559 H 0 0 0 0 0 0 -0.3303 2.6271 5.5952 H 0 0 0 0 0 0 -2.5593 2.8194 6.7361 H 0 0 0 0 0 0 -4.6325 2.1403 5.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 6 52 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 53 1 0 0 0 10 11 1 0 0 0 10 54 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 13 56 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 58 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 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 37 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 39 2 0 0 0 M END > ZINC03220864 > 47.7189 > 9.74134e-05 > 1 $$$$ ZINC03221194 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.0341 -7.9757 -3.4386 C 0 0 0 0 0 0 0.2653 -9.4104 -2.9618 C 0 0 0 0 0 0 0.6585 -9.3632 -1.5987 O 0 0 0 0 0 0 0.9422 -10.5509 -0.9517 C 0 0 0 0 0 0 0.8250 -11.8287 -1.5534 C 0 0 0 0 0 0 1.1343 -12.9915 -0.8229 C 0 0 0 0 0 0 1.5624 -12.8916 0.5130 C 0 0 0 0 0 0 1.6827 -11.6288 1.1214 C 0 0 0 0 0 0 1.3739 -10.4568 0.3908 C 0 0 0 0 0 0 1.4623 -9.1409 0.9122 N 0 0 0 0 0 0 1.8729 -8.6848 2.1060 C 0 0 0 0 0 0 2.2655 -9.3916 3.0310 O 0 0 0 0 0 0 1.8590 -7.1668 2.2778 C 0 0 0 0 0 0 0.5952 -6.3207 1.2665 S 0 0 0 0 0 0 1.1179 -4.6498 1.4803 C 0 0 0 0 0 0 2.0783 -4.2638 2.3196 N 0 0 0 0 0 0 2.1456 -2.8968 2.1951 N 0 0 0 0 0 0 1.2264 -2.5621 1.2826 C 0 0 0 0 0 0 0.5520 -3.6319 0.8019 N 0 0 0 0 0 0 -0.5449 -3.6724 -0.1575 C 0 0 0 0 0 0 -0.1453 -4.3049 -1.5027 C 0 0 0 0 0 0 -1.2824 -4.2591 -2.5033 C 0 0 0 0 0 0 -2.3520 -5.1728 -2.3994 C 0 0 0 0 0 0 -3.4103 -5.1312 -3.3275 C 0 0 0 0 0 0 -3.4042 -4.1739 -4.3604 C 0 0 0 0 0 0 -2.3398 -3.2575 -4.4641 C 0 0 0 0 0 0 -1.2806 -3.2991 -3.5367 C 0 0 0 0 0 0 0.9753 -1.1697 0.9193 C 0 0 0 0 0 0 0.4903 -0.2968 1.9161 C 0 0 0 0 0 0 0.2244 1.0514 1.6167 C 0 0 0 0 0 0 0.4476 1.5327 0.3149 C 0 0 0 0 0 0 0.9416 0.6705 -0.6828 C 0 0 0 0 0 0 1.2166 -0.6909 -0.3925 C 0 0 0 0 0 0 1.7127 -1.5783 -1.3250 O 0 0 0 0 0 0 2.0744 -1.0836 -2.6061 C 0 0 0 0 0 0 -0.7490 -7.4952 -2.8535 H 0 0 0 0 0 0 0.9403 -7.3778 -3.3401 H 0 0 0 0 0 0 -0.2706 -7.9537 -4.4849 H 0 0 0 0 0 0 1.0422 -9.8794 -3.5677 H 0 0 0 0 0 0 -0.6542 -9.9870 -3.0744 H 0 0 0 0 0 0 0.4989 -11.9451 -2.5751 H 0 0 0 0 0 0 1.0425 -13.9624 -1.2881 H 0 0 0 0 0 0 1.7995 -13.7833 1.0753 H 0 0 0 0 0 0 2.0118 -11.5871 2.1483 H 0 0 0 0 0 0 1.1552 -8.4272 0.2658 H 0 0 0 0 0 0 2.8499 -6.8005 2.0079 H 0 0 0 0 0 0 1.7018 -6.9220 3.3289 H 0 0 0 0 0 0 -1.3702 -4.2263 0.2911 H 0 0 0 0 0 0 -0.9121 -2.6592 -0.3212 H 0 0 0 0 0 0 0.7244 -3.8006 -1.9219 H 0 0 0 0 0 0 0.1502 -5.3457 -1.3729 H 0 0 0 0 0 0 -2.3640 -5.9094 -1.6083 H 0 0 0 0 0 0 -4.2276 -5.8331 -3.2462 H 0 0 0 0 0 0 -4.2168 -4.1415 -5.0718 H 0 0 0 0 0 0 -2.3366 -2.5218 -5.2553 H 0 0 0 0 0 0 -0.4692 -2.5911 -3.6216 H 0 0 0 0 0 0 0.3255 -0.6691 2.9174 H 0 0 0 0 0 0 -0.1469 1.7143 2.3854 H 0 0 0 0 0 0 0.2454 2.5682 0.0814 H 0 0 0 0 0 0 1.1036 1.0838 -1.6662 H 0 0 0 0 0 0 1.2079 -0.6962 -3.1433 H 0 0 0 0 0 0 2.8350 -0.3049 -2.5338 H 0 0 0 0 0 0 2.4914 -1.8971 -3.1996 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 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 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 18 28 1 0 0 0 19 20 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 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M END > ZINC03221194 > 4.96183 > 7.25467e-05 > 1 $$$$ ZINC03224371 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -7.7283 -3.6049 -7.6910 C 0 0 0 0 0 0 -6.2965 -3.1774 -8.0328 C 0 0 0 0 0 0 -5.2542 -4.2202 -7.6050 C 0 0 0 0 0 0 -3.8206 -3.7917 -7.9478 C 0 0 0 0 0 0 -2.7767 -4.8360 -7.5194 C 0 0 0 0 0 0 -1.4237 -4.4083 -7.8701 N 0 0 0 0 0 0 -0.8466 -4.5763 -9.1454 C 0 0 0 0 0 0 -1.3976 -5.1655 -10.2995 C 0 0 0 0 0 0 -0.5976 -5.2068 -11.4643 C 0 0 0 0 0 0 0.7140 -4.6699 -11.4625 C 0 0 0 0 0 0 1.2490 -4.0801 -10.2945 C 0 0 0 0 0 0 0.4392 -4.0477 -9.1451 C 0 0 0 0 0 0 0.6954 -3.5156 -7.8189 C 0 0 0 0 0 0 1.7840 -2.9415 -7.4271 N 0 0 0 0 0 0 1.8617 -2.4848 -6.1486 N 0 0 0 0 0 0 2.9444 -1.9202 -5.5997 C 0 0 0 0 0 0 3.9825 -1.6969 -6.2220 O 0 0 0 0 0 0 2.7854 -1.4922 -4.1674 C 0 0 0 0 0 0 3.5245 -0.3923 -3.6796 C 0 0 0 0 0 0 3.3940 0.0200 -2.3395 C 0 0 0 0 0 0 2.5253 -0.6671 -1.4667 C 0 0 0 0 0 0 1.8028 -1.7815 -1.9403 C 0 0 0 0 0 0 1.9329 -2.1939 -3.2810 C 0 0 0 0 0 0 2.3780 -0.2132 -0.0227 C 0 0 0 0 0 0 2.1654 1.2160 0.1493 N 0 0 0 0 0 0 1.1931 1.9644 -0.4119 C 0 0 0 0 0 0 0.1353 1.5717 -1.2602 C 0 0 0 0 0 0 -0.7815 2.5336 -1.7391 C 0 0 0 0 0 0 -0.6582 3.8942 -1.3770 C 0 0 0 0 0 0 0.3853 4.3196 -0.5277 C 0 0 0 0 0 0 1.2752 3.3274 -0.0759 C 0 0 0 0 0 0 2.3546 3.5977 0.7706 C 0 0 0 0 0 0 2.5847 4.9153 1.2039 C 0 0 0 0 0 0 1.7123 5.9388 0.7694 C 0 0 0 0 0 0 0.6247 5.6417 -0.0871 C 0 0 0 0 0 0 3.2506 2.1159 1.1318 S 0 0 0 0 0 0 3.0373 1.6816 2.5199 O 0 0 0 0 0 0 4.5593 2.1026 0.4625 O 0 0 0 0 0 0 -0.5558 -3.7833 -7.0471 C 0 0 0 0 0 0 -0.7432 -3.4774 -5.8644 O 0 0 0 0 0 0 -7.8512 -3.7525 -6.6175 H 0 0 0 0 0 0 -8.4461 -2.8464 -8.0048 H 0 0 0 0 0 0 -7.9929 -4.5376 -8.1902 H 0 0 0 0 0 0 -6.0819 -2.2236 -7.5486 H 0 0 0 0 0 0 -6.2215 -3.0008 -9.1067 H 0 0 0 0 0 0 -5.4749 -5.1734 -8.0878 H 0 0 0 0 0 0 -5.3339 -4.3931 -6.5306 H 0 0 0 0 0 0 -3.6005 -2.8406 -7.4600 H 0 0 0 0 0 0 -3.7425 -3.6126 -9.0211 H 0 0 0 0 0 0 -2.9841 -5.7989 -7.9867 H 0 0 0 0 0 0 -2.8409 -5.0050 -6.4426 H 0 0 0 0 0 0 -2.3983 -5.5730 -10.3032 H 0 0 0 0 0 0 -0.9909 -5.6525 -12.3671 H 0 0 0 0 0 0 1.3110 -4.7102 -12.3627 H 0 0 0 0 0 0 2.2474 -3.6653 -10.2809 H 0 0 0 0 0 0 1.0206 -2.6089 -5.5923 H 0 0 0 0 0 0 4.1962 0.1401 -4.3392 H 0 0 0 0 0 0 3.9635 0.8665 -1.9803 H 0 0 0 0 0 0 1.1448 -2.3262 -1.2785 H 0 0 0 0 0 0 1.3747 -3.0571 -3.6150 H 0 0 0 0 0 0 3.2811 -0.5056 0.5161 H 0 0 0 0 0 0 1.5543 -0.7410 0.4584 H 0 0 0 0 0 0 0.0238 0.5385 -1.5538 H 0 0 0 0 0 0 -1.5848 2.2241 -2.3920 H 0 0 0 0 0 0 -1.3705 4.6129 -1.7560 H 0 0 0 0 0 0 3.4185 5.1266 1.8572 H 0 0 0 0 0 0 1.8769 6.9565 1.0937 H 0 0 0 0 0 0 -0.0307 6.4390 -0.4077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 5 51 1 0 0 0 6 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 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 55 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 15 56 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 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 36 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 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 38 2 0 0 0 39 40 2 0 0 0 M END > ZINC03224371 > 82.9434 > 4.87207e-05 > 1 $$$$ ZINC03227137 3D Structure written by MMmdl. 68 74 0 0 1 0 999 V2000 6.3856 2.9633 -3.5542 C 0 0 0 0 0 0 7.2322 3.9636 -2.7962 C 0 0 0 0 0 0 7.0184 5.3488 -2.9633 C 0 0 0 0 0 0 7.8217 6.2751 -2.2687 C 0 0 0 0 0 0 8.8374 5.8114 -1.4108 C 0 0 0 0 0 0 9.0554 4.4308 -1.2390 C 0 0 0 0 0 0 8.2466 3.5061 -1.9288 C 0 0 0 0 0 0 9.8609 6.9882 -0.5292 S 0 0 0 0 0 0 9.8522 8.2574 -1.2685 O 0 0 0 0 0 0 11.1239 6.3330 -0.1600 O 0 0 0 0 0 0 8.9872 7.2589 0.9178 N 0 0 2 0 0 0 8.8595 6.1666 1.8865 C 0 0 1 0 0 0 9.6549 5.4394 1.7159 H 0 0 0 0 0 0 9.0449 6.6058 3.3176 C 0 0 0 0 0 0 10.0180 7.3957 3.9523 C 0 0 0 0 0 0 9.9406 7.5607 5.3522 C 0 0 0 0 0 0 8.9113 6.9337 6.0946 C 0 0 0 0 0 0 7.9310 6.1385 5.4569 C 0 0 0 0 0 0 8.0264 6.0064 4.0574 C 0 0 0 0 0 0 7.1108 5.2691 3.3029 C 0 0 0 0 0 0 6.0502 4.6009 3.9424 C 0 0 0 0 0 0 5.9362 4.6994 5.3460 C 0 0 0 0 0 0 6.8636 5.4643 6.0923 C 0 0 0 0 0 0 7.4927 5.4352 1.8427 C 0 0 1 0 0 0 7.6251 4.4628 1.3689 H 0 0 0 0 0 0 6.1952 6.4117 1.0005 S 0 0 0 0 0 0 5.2035 5.1660 0.2111 C 0 0 0 0 0 0 4.4529 5.6074 -0.7922 N 0 0 0 0 0 0 3.6707 4.6830 -1.3937 C 0 0 0 0 0 0 3.6605 3.3408 -0.9168 C 0 0 0 0 0 0 4.4745 2.9930 0.1138 N 0 0 0 0 0 0 5.2606 3.9161 0.6836 N 0 0 0 0 0 0 2.8068 2.2522 -1.4390 C 0 0 0 0 0 0 3.3588 0.9856 -1.7424 C 0 0 0 0 0 0 2.5552 -0.0537 -2.2498 C 0 0 0 0 0 0 1.1801 0.1579 -2.4573 C 0 0 0 0 0 0 0.6121 1.4076 -2.1503 C 0 0 0 0 0 0 1.4200 2.4429 -1.6415 C 0 0 0 0 0 0 2.9000 5.1859 -2.5517 C 0 0 0 0 0 0 2.8584 4.4746 -3.7735 C 0 0 0 0 0 0 2.1237 4.9606 -4.8726 C 0 0 0 0 0 0 1.4219 6.1752 -4.7673 C 0 0 0 0 0 0 1.4591 6.9010 -3.5628 C 0 0 0 0 0 0 2.1942 6.4083 -2.4669 C 0 0 0 0 0 0 7.0168 2.2056 -4.0196 H 0 0 0 0 0 0 5.6949 2.4633 -2.8770 H 0 0 0 0 0 0 5.8085 3.4479 -4.3421 H 0 0 0 0 0 0 6.2399 5.7101 -3.6210 H 0 0 0 0 0 0 7.6675 7.3376 -2.3927 H 0 0 0 0 0 0 9.8468 4.0900 -0.5869 H 0 0 0 0 0 0 8.4162 2.4464 -1.7995 H 0 0 0 0 0 0 8.0742 7.6496 0.6862 H 0 0 0 0 0 0 10.8085 7.8557 3.3762 H 0 0 0 0 0 0 10.6787 8.1637 5.8609 H 0 0 0 0 0 0 8.8755 7.0673 7.1657 H 0 0 0 0 0 0 5.3305 4.0308 3.3728 H 0 0 0 0 0 0 5.1273 4.1945 5.8539 H 0 0 0 0 0 0 6.7521 5.5338 7.1643 H 0 0 0 0 0 0 4.4121 0.8055 -1.5804 H 0 0 0 0 0 0 2.9938 -1.0153 -2.4752 H 0 0 0 0 0 0 0.5609 -0.6389 -2.8445 H 0 0 0 0 0 0 -0.4451 1.5725 -2.3020 H 0 0 0 0 0 0 0.9643 3.3945 -1.4074 H 0 0 0 0 0 0 3.3908 3.5402 -3.8722 H 0 0 0 0 0 0 2.0991 4.4014 -5.7969 H 0 0 0 0 0 0 0.8591 6.5517 -5.6098 H 0 0 0 0 0 0 0.9270 7.8378 -3.4788 H 0 0 0 0 0 0 2.2223 6.9768 -1.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 51 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 52 1 0 0 0 12 13 1 0 0 0 12 24 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 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 55 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 24 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 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 39 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 64 1 0 0 0 41 42 1 0 0 0 41 65 1 0 0 0 42 43 2 0 0 0 42 66 1 0 0 0 43 44 1 0 0 0 43 67 1 0 0 0 44 68 1 0 0 0 M END > ZINC03227137 > 12_S_11_24_14_13 > 24_R_26_12_20_25 > 19.2938 > 8.09774e-05 > 1 > 11_S_8_12_52 > 12_S_11_24_14_13 > 24_R_26_12_20_25 $$$$ ZINC03230380 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.2852 9.9874 1.5789 C 0 0 0 0 0 0 2.2015 8.7997 1.3671 C 0 0 0 0 0 0 2.9239 8.2625 2.4543 C 0 0 0 0 0 0 3.7813 7.1617 2.2568 C 0 0 0 0 0 0 3.9116 6.6012 0.9716 C 0 0 0 0 0 0 3.2003 7.1373 -0.1194 C 0 0 0 0 0 0 2.3432 8.2381 0.0798 C 0 0 0 0 0 0 4.9870 5.1887 0.7236 S 0 0 0 0 0 0 6.0112 5.1873 1.7785 O 0 0 0 0 0 0 5.3679 5.1323 -0.6952 O 0 0 0 0 0 0 3.9343 3.8516 1.0285 N 0 0 1 0 0 0 3.5655 3.5862 2.4271 C 0 0 0 0 0 0 2.8762 3.5840 0.0420 C 0 0 0 0 0 0 2.4485 2.1274 -0.0039 C 0 0 0 0 0 0 1.1000 1.7691 0.1980 C 0 0 0 0 0 0 0.7156 0.4145 0.1546 C 0 0 0 0 0 0 1.6726 -0.5967 -0.0817 C 0 0 0 0 0 0 3.0212 -0.2294 -0.3035 C 0 0 0 0 0 0 3.4058 1.1248 -0.2582 C 0 0 0 0 0 0 1.2385 -2.0342 -0.1342 C 0 0 0 0 0 0 0.1116 -2.3414 -0.5220 O 0 0 0 0 0 0 2.1343 -2.9153 0.3367 N 0 0 0 0 0 0 1.9369 -4.2551 0.3822 N 0 0 0 0 0 0 2.8841 -4.9759 0.8667 C 0 0 0 0 0 0 2.7804 -6.4400 0.9668 C 0 0 0 0 0 0 1.6199 -7.1331 0.5495 C 0 0 0 0 0 0 1.5481 -8.5352 0.6624 C 0 0 0 0 0 0 2.6358 -9.2563 1.1898 C 0 0 0 0 0 0 3.8018 -8.5761 1.6003 C 0 0 0 0 0 0 3.8661 -7.1728 1.4936 C 0 0 0 0 0 0 4.8727 -9.2555 2.1222 O 0 0 0 0 0 0 5.4309 -10.2503 1.3614 C 0 0 0 0 0 0 5.5280 -11.5510 1.8945 C 0 0 0 0 0 0 6.1044 -12.5874 1.1337 C 0 0 0 0 0 0 6.5900 -12.3240 -0.1616 C 0 0 0 0 0 0 6.5017 -11.0240 -0.6953 C 0 0 0 0 0 0 5.9259 -9.9873 0.0653 C 0 0 0 0 0 0 7.2946 -13.5926 -1.0928 Cl 0 0 0 0 0 0 1.8354 10.9175 1.4344 H 0 0 0 0 0 0 0.4522 9.9688 0.8753 H 0 0 0 0 0 0 0.8715 9.9868 2.5879 H 0 0 0 0 0 0 2.8277 8.6937 3.4408 H 0 0 0 0 0 0 4.3428 6.7444 3.0803 H 0 0 0 0 0 0 3.3205 6.7037 -1.1017 H 0 0 0 0 0 0 1.8010 8.6511 -0.7591 H 0 0 0 0 0 0 4.4470 3.6354 3.0673 H 0 0 0 0 0 0 2.8419 4.3217 2.7785 H 0 0 0 0 0 0 3.1359 2.5906 2.5390 H 0 0 0 0 0 0 3.2318 3.8448 -0.9558 H 0 0 0 0 0 0 2.0220 4.2322 0.2416 H 0 0 0 0 0 0 0.3531 2.5270 0.3847 H 0 0 0 0 0 0 -0.3215 0.1455 0.3035 H 0 0 0 0 0 0 3.7705 -0.9756 -0.5232 H 0 0 0 0 0 0 4.4385 1.4013 -0.4220 H 0 0 0 0 0 0 3.0130 -2.5731 0.6903 H 0 0 0 0 0 0 3.8040 -4.5075 1.2210 H 0 0 0 0 0 0 0.7757 -6.5927 0.1430 H 0 0 0 0 0 0 0.6565 -9.0565 0.3450 H 0 0 0 0 0 0 2.5764 -10.3316 1.2778 H 0 0 0 0 0 0 4.7618 -6.6654 1.8208 H 0 0 0 0 0 0 5.1577 -11.7525 2.8890 H 0 0 0 0 0 0 6.1760 -13.5845 1.5425 H 0 0 0 0 0 0 6.8770 -10.8236 -1.6881 H 0 0 0 0 0 0 5.8618 -8.9910 -0.3469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 24 25 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 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03230380 > 12.6317 > 9.66939e-05 > 1 > 11_S_8_13_12 $$$$ ZINC03234420 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.7453 -0.2650 -3.6204 C 0 0 0 0 0 0 3.5792 -0.7742 -2.1833 C 0 0 0 0 0 0 3.3921 0.3242 -1.2324 N 0 0 0 0 0 0 4.6407 0.7251 -0.5721 C 0 0 0 0 0 0 4.7757 0.3170 0.8896 C 0 0 0 0 0 0 5.5790 1.0918 1.7525 C 0 0 0 0 0 0 5.7215 0.7316 3.1069 C 0 0 0 0 0 0 5.0637 -0.4090 3.6057 C 0 0 0 0 0 0 4.2651 -1.1903 2.7488 C 0 0 0 0 0 0 4.1232 -0.8298 1.3946 C 0 0 0 0 0 0 2.1830 0.8928 -0.9577 C 0 0 0 0 0 0 1.0146 0.5101 -1.6622 C 0 0 0 0 0 0 -0.2356 1.0878 -1.3706 C 0 0 0 0 0 0 -0.3553 2.0639 -0.3590 C 0 0 0 0 0 0 0.8008 2.4732 0.3312 C 0 0 0 0 0 0 2.0498 1.8927 0.0383 C 0 0 0 0 0 0 -1.6554 2.6746 -0.0242 C 0 0 0 0 0 0 -2.7439 2.0319 0.2311 N 0 0 0 0 0 0 -2.7161 0.6769 0.3159 N 0 0 0 0 0 0 -3.7900 -0.1003 0.5187 C 0 0 0 0 0 0 -4.9436 0.3287 0.5791 O 0 0 0 0 0 0 -3.5047 -1.5818 0.5722 C 0 0 0 0 0 0 -2.3206 -2.0284 1.2103 C 0 0 0 0 0 0 -2.0085 -3.3977 1.2855 C 0 0 0 0 0 0 -2.8816 -4.3434 0.7247 C 0 0 0 0 0 0 -4.0699 -3.9204 0.1046 C 0 0 0 0 0 0 -4.4069 -2.5489 0.0340 C 0 0 0 0 0 0 -5.5637 -2.1819 -0.5568 N 0 0 0 0 0 0 -7.1070 -2.9311 -0.4269 S 0 0 0 0 0 0 -8.0713 -1.9038 -0.8440 O 0 0 0 0 0 0 -7.0107 -4.2274 -1.1144 O 0 0 0 0 0 0 -7.3577 -3.2237 1.3110 C 0 0 0 0 0 0 -7.7299 -2.2907 2.2422 C 0 0 0 0 0 0 -7.8289 -2.8322 3.5595 C 0 0 0 0 0 0 -7.5271 -4.1699 3.6088 C 0 0 0 0 0 0 -7.1118 -4.7928 2.0306 S 0 0 0 0 0 0 3.8830 -1.0967 -4.3115 H 0 0 0 0 0 0 2.8741 0.2997 -3.9522 H 0 0 0 0 0 0 4.6156 0.3855 -3.7090 H 0 0 0 0 0 0 4.4551 -1.3641 -1.9074 H 0 0 0 0 0 0 2.7489 -1.4778 -2.1203 H 0 0 0 0 0 0 5.5047 0.3288 -1.1075 H 0 0 0 0 0 0 4.7394 1.8088 -0.6492 H 0 0 0 0 0 0 6.0894 1.9673 1.3779 H 0 0 0 0 0 0 6.3371 1.3295 3.7632 H 0 0 0 0 0 0 5.1737 -0.6861 4.6442 H 0 0 0 0 0 0 3.7619 -2.0673 3.1290 H 0 0 0 0 0 0 3.5086 -1.4343 0.7437 H 0 0 0 0 0 0 1.0492 -0.2267 -2.4491 H 0 0 0 0 0 0 -1.1033 0.7831 -1.9390 H 0 0 0 0 0 0 0.7368 3.2258 1.1041 H 0 0 0 0 0 0 2.8999 2.2306 0.6102 H 0 0 0 0 0 0 -1.6897 3.7639 0.0205 H 0 0 0 0 0 0 -1.8085 0.2479 0.2168 H 0 0 0 0 0 0 -1.6396 -1.3224 1.6637 H 0 0 0 0 0 0 -1.1011 -3.7233 1.7745 H 0 0 0 0 0 0 -2.6465 -5.3969 0.7734 H 0 0 0 0 0 0 -4.7204 -4.6717 -0.3191 H 0 0 0 0 0 0 -5.6994 -1.1773 -0.5568 H 0 0 0 0 0 0 -7.9273 -1.2533 2.0124 H 0 0 0 0 0 0 -8.1135 -2.2283 4.4096 H 0 0 0 0 0 0 -7.5224 -4.8274 4.4666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 M END > ZINC03234420 > 22.4926 > 0.000107471 > 1 $$$$ ZINC03234613 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.8507 20.3536 -1.3045 C 0 0 0 0 0 0 -3.1567 19.9059 0.1073 C 0 0 0 0 0 0 -3.4214 20.8296 1.1279 C 0 0 0 0 0 0 -3.6882 20.2943 2.3964 C 0 0 0 0 0 0 -3.6846 18.9728 2.6171 N 0 0 0 0 0 0 -3.4216 18.1951 1.5764 C 0 0 0 0 0 0 -3.1543 18.5836 0.3338 N 0 0 0 0 0 0 -3.4276 16.4471 1.9156 S 0 0 0 0 0 0 -3.0686 15.7461 0.2809 C 0 0 0 0 0 0 -3.0424 14.2309 0.3651 C 0 0 0 0 0 0 -4.1330 13.4730 -0.1078 C 0 0 0 0 0 0 -4.1060 12.0670 -0.0258 C 0 0 0 0 0 0 -2.9882 11.4013 0.5229 C 0 0 0 0 0 0 -1.9068 12.1679 1.0190 C 0 0 0 0 0 0 -1.9328 13.5740 0.9347 C 0 0 0 0 0 0 -2.9848 9.9014 0.6115 C 0 0 0 0 0 0 -4.0318 9.2711 0.7568 O 0 0 0 0 0 0 -1.7839 9.3270 0.4436 N 0 0 0 0 0 0 -1.5637 7.9904 0.4841 N 0 0 0 0 0 0 -0.3625 7.5815 0.2821 C 0 0 0 0 0 0 -0.0084 6.1531 0.3052 C 0 0 0 0 0 0 -0.9744 5.1570 0.5709 C 0 0 0 0 0 0 -0.6063 3.7997 0.5881 C 0 0 0 0 0 0 0.7304 3.4223 0.3531 C 0 0 0 0 0 0 1.7080 4.4035 0.0631 C 0 0 0 0 0 0 1.3263 5.7691 0.0497 C 0 0 0 0 0 0 2.9891 3.9627 -0.1998 O 0 0 0 0 0 0 4.0178 4.9266 -0.3650 C 0 0 0 0 0 0 1.0568 2.0901 0.3546 O 0 0 0 0 0 0 1.7300 1.5712 1.4058 C 0 0 0 0 0 0 2.0408 2.1875 2.4286 O 0 0 0 0 0 0 2.0535 0.1577 1.2180 C 0 0 0 0 0 0 2.7181 -0.7137 2.0388 C 0 0 0 0 0 0 2.7520 -1.9673 1.3658 C 0 0 0 0 0 0 2.1043 -1.7731 0.1793 C 0 0 0 0 0 0 1.6726 -0.4864 0.0735 O 0 0 0 0 0 0 -3.9857 21.1807 3.5851 C 0 0 0 0 0 0 -1.7794 20.5150 -1.4216 H 0 0 0 0 0 0 -3.1661 19.6000 -2.0267 H 0 0 0 0 0 0 -3.3696 21.2833 -1.5368 H 0 0 0 0 0 0 -3.4193 21.8951 0.9488 H 0 0 0 0 0 0 -2.1051 16.1147 -0.0722 H 0 0 0 0 0 0 -3.8253 16.0766 -0.4315 H 0 0 0 0 0 0 -4.9982 13.9657 -0.5277 H 0 0 0 0 0 0 -4.9499 11.4928 -0.3833 H 0 0 0 0 0 0 -1.0578 11.6898 1.4849 H 0 0 0 0 0 0 -1.1069 14.1527 1.3235 H 0 0 0 0 0 0 -0.9860 9.9153 0.2675 H 0 0 0 0 0 0 0.4351 8.2998 0.0845 H 0 0 0 0 0 0 -2.0041 5.4266 0.7628 H 0 0 0 0 0 0 -1.3520 3.0446 0.7894 H 0 0 0 0 0 0 2.0500 6.5401 -0.1633 H 0 0 0 0 0 0 3.8470 5.5444 -1.2474 H 0 0 0 0 0 0 4.1114 5.5656 0.5142 H 0 0 0 0 0 0 4.9700 4.4143 -0.5018 H 0 0 0 0 0 0 3.1278 -0.4667 3.0078 H 0 0 0 0 0 0 3.1938 -2.8928 1.7063 H 0 0 0 0 0 0 1.8719 -2.4088 -0.6634 H 0 0 0 0 0 0 -3.0598 21.4443 4.0958 H 0 0 0 0 0 0 -4.4835 22.0976 3.2707 H 0 0 0 0 0 0 -4.6353 20.6683 4.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 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 10 1 0 0 0 9 42 1 0 0 0 9 43 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 16 1 0 0 0 14 15 1 0 0 0 14 46 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 18 48 1 0 0 0 19 20 2 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 29 1 0 0 0 25 26 1 0 0 0 25 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 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03234613 > -68.6006 > 0.000132801 > 1 $$$$ ZINC03238154 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.3139 1.7000 -0.7090 C 0 0 0 0 0 0 6.5455 1.8213 -2.2157 C 0 0 0 0 0 0 7.9218 1.5837 -2.4748 O 0 0 0 0 0 0 8.3228 1.4462 -3.7844 C 0 0 0 0 0 0 9.6278 0.9564 -4.0001 C 0 0 0 0 0 0 10.1063 0.7339 -5.3062 C 0 0 0 0 0 0 9.2761 1.0152 -6.4062 C 0 0 0 0 0 0 7.9834 1.5370 -6.2109 C 0 0 0 0 0 0 7.5058 1.7521 -4.9026 C 0 0 0 0 0 0 9.8384 0.6114 -8.0602 S 0 0 0 0 0 0 11.3052 0.7093 -8.1117 O 0 0 0 0 0 0 8.9850 1.2763 -9.0560 O 0 0 0 0 0 0 9.4672 -1.0846 -8.1759 N 0 0 0 0 0 0 10.4958 -1.9399 -8.7514 C 0 0 0 0 0 0 8.3616 -1.6373 -7.6418 C 0 0 0 0 0 0 8.4649 -2.6164 -6.6320 C 0 0 0 0 0 0 7.3044 -3.1221 -6.0174 C 0 0 0 0 0 0 6.0288 -2.6682 -6.4051 C 0 0 0 0 0 0 5.9246 -1.7262 -7.4562 C 0 0 0 0 0 0 7.0855 -1.2124 -8.0643 C 0 0 0 0 0 0 4.9516 -3.1839 -5.7247 O 0 0 0 0 0 0 3.7080 -2.4812 -5.7850 C 0 0 0 0 0 0 2.9197 -2.7495 -4.5011 C 0 0 0 0 0 0 1.7248 -2.4666 -4.4454 O 0 0 0 0 0 0 3.6383 -3.2635 -3.4917 N 0 0 0 0 0 0 3.2856 -3.5454 -2.1451 C 0 0 0 0 0 0 1.9462 -3.7192 -1.7213 C 0 0 0 0 0 0 1.6606 -4.0335 -0.3800 C 0 0 0 0 0 0 2.7086 -4.1844 0.5450 C 0 0 0 0 0 0 4.0417 -4.0194 0.1259 C 0 0 0 0 0 0 4.3456 -3.6972 -1.2138 C 0 0 0 0 0 0 5.7549 -3.5230 -1.6107 C 0 0 0 0 0 0 6.2465 -2.2519 -1.9812 C 0 0 0 0 0 0 7.5869 -2.0866 -2.3789 C 0 0 0 0 0 0 8.4538 -3.1945 -2.4084 C 0 0 0 0 0 0 7.9768 -4.4656 -2.0365 C 0 0 0 0 0 0 6.6350 -4.6259 -1.6380 C 0 0 0 0 0 0 6.5829 0.7054 -0.3522 H 0 0 0 0 0 0 6.9155 2.4261 -0.1619 H 0 0 0 0 0 0 5.2673 1.8743 -0.4588 H 0 0 0 0 0 0 6.2635 2.8186 -2.5566 H 0 0 0 0 0 0 5.9228 1.0921 -2.7368 H 0 0 0 0 0 0 10.2579 0.7292 -3.1523 H 0 0 0 0 0 0 11.0949 0.3316 -5.4728 H 0 0 0 0 0 0 7.3576 1.7443 -7.0667 H 0 0 0 0 0 0 6.5066 2.1422 -4.7831 H 0 0 0 0 0 0 10.1027 -2.9167 -9.0353 H 0 0 0 0 0 0 10.9081 -1.4742 -9.6478 H 0 0 0 0 0 0 11.3114 -2.0821 -8.0421 H 0 0 0 0 0 0 9.4333 -2.9566 -6.2961 H 0 0 0 0 0 0 7.3944 -3.8490 -5.2231 H 0 0 0 0 0 0 4.9658 -1.3786 -7.8098 H 0 0 0 0 0 0 6.9936 -0.4788 -8.8532 H 0 0 0 0 0 0 3.1326 -2.8047 -6.6531 H 0 0 0 0 0 0 3.8474 -1.4011 -5.8458 H 0 0 0 0 0 0 4.6137 -3.3966 -3.7241 H 0 0 0 0 0 0 1.1216 -3.6270 -2.4123 H 0 0 0 0 0 0 0.6354 -4.1636 -0.0647 H 0 0 0 0 0 0 2.4907 -4.4277 1.5751 H 0 0 0 0 0 0 4.8426 -4.1344 0.8419 H 0 0 0 0 0 0 5.5877 -1.3954 -1.9586 H 0 0 0 0 0 0 7.9503 -1.1084 -2.6567 H 0 0 0 0 0 0 9.4834 -3.0676 -2.7108 H 0 0 0 0 0 0 8.6399 -5.3185 -2.0539 H 0 0 0 0 0 0 6.2746 -5.6053 -1.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03238154 > 6.61069 > 0.000131144 > 1 $$$$ ZINC03238445 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -11.9151 11.8645 -3.5818 C 0 0 0 0 0 0 -12.1597 11.5518 -2.1877 N 0 0 0 0 0 0 -13.2365 11.8256 -1.4355 C 0 0 0 0 0 0 -13.1611 11.4037 -0.1747 N 0 0 0 0 0 0 -11.9248 10.7977 -0.0860 N 0 0 0 0 0 0 -11.3733 10.9125 -1.3007 C 0 0 0 0 0 0 -9.7812 10.3034 -1.7513 S 0 0 0 0 0 0 -9.2355 9.6821 -0.1348 C 0 0 0 0 0 0 -7.8386 9.1061 -0.2633 C 0 0 0 0 0 0 -6.7118 9.9210 -0.0317 C 0 0 0 0 0 0 -5.4146 9.3871 -0.1592 C 0 0 0 0 0 0 -5.2280 8.0326 -0.5109 C 0 0 0 0 0 0 -6.3618 7.2247 -0.7646 C 0 0 0 0 0 0 -7.6594 7.7587 -0.6376 C 0 0 0 0 0 0 -3.8360 7.4863 -0.6530 C 0 0 0 0 0 0 -2.9169 8.1994 -1.0546 O 0 0 0 0 0 0 -3.6859 6.2148 -0.2508 N 0 0 0 0 0 0 -2.5135 5.5341 -0.2650 N 0 0 0 0 0 0 -2.5372 4.3111 0.1319 C 0 0 0 0 0 0 -1.3437 3.4395 0.1915 C 0 0 0 0 0 0 -1.5745 2.0456 0.1504 C 0 0 0 0 0 0 -0.5056 1.1326 0.1894 C 0 0 0 0 0 0 0.8130 1.6074 0.2762 C 0 0 0 0 0 0 1.0598 2.9911 0.3305 C 0 0 0 0 0 0 -0.0082 3.9249 0.2933 C 0 0 0 0 0 0 0.1999 5.2855 0.3830 O 0 0 0 0 0 0 1.5205 5.8032 0.2910 C 0 0 0 0 0 0 1.5280 7.3208 0.2607 C 0 0 0 0 0 0 0.4123 8.0284 -0.2305 C 0 0 0 0 0 0 0.4200 9.4355 -0.2704 C 0 0 0 0 0 0 1.5522 10.1600 0.1740 C 0 0 0 0 0 0 2.6726 9.4439 0.6553 C 0 0 0 0 0 0 2.6625 8.0350 0.6964 C 0 0 0 0 0 0 1.5934 11.6508 0.1462 C 0 0 0 0 0 0 2.5636 12.3120 0.5222 O 0 0 0 0 0 0 0.4631 12.2020 -0.3314 O 0 0 0 0 0 0 0.3605 13.6116 -0.4164 C 0 0 0 0 0 0 -11.7542 10.9424 -4.1412 H 0 0 0 0 0 0 -12.7676 12.3953 -4.0061 H 0 0 0 0 0 0 -11.0266 12.4911 -3.6660 H 0 0 0 0 0 0 -14.1020 12.3478 -1.8170 H 0 0 0 0 0 0 -9.9246 8.9154 0.2219 H 0 0 0 0 0 0 -9.2422 10.4918 0.5962 H 0 0 0 0 0 0 -6.8374 10.9601 0.2367 H 0 0 0 0 0 0 -4.5541 10.0194 0.0126 H 0 0 0 0 0 0 -6.2479 6.1966 -1.0759 H 0 0 0 0 0 0 -8.5189 7.1359 -0.8405 H 0 0 0 0 0 0 -4.4865 5.7261 0.1145 H 0 0 0 0 0 0 -3.4865 3.8632 0.4295 H 0 0 0 0 0 0 -2.5821 1.6627 0.0769 H 0 0 0 0 0 0 -0.6974 0.0697 0.1507 H 0 0 0 0 0 0 1.6382 0.9103 0.3072 H 0 0 0 0 0 0 2.0867 3.3116 0.4112 H 0 0 0 0 0 0 2.1075 5.4683 1.1474 H 0 0 0 0 0 0 2.0055 5.4454 -0.6184 H 0 0 0 0 0 0 -0.4615 7.4939 -0.5771 H 0 0 0 0 0 0 -0.4585 9.9405 -0.6476 H 0 0 0 0 0 0 3.5487 9.9774 0.9969 H 0 0 0 0 0 0 3.5280 7.5052 1.0661 H 0 0 0 0 0 0 0.4633 14.0684 0.5688 H 0 0 0 0 0 0 1.1322 14.0182 -1.0713 H 0 0 0 0 0 0 -0.6123 13.8892 -0.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 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 42 1 0 0 0 8 43 1 0 0 0 9 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 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 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03238445 > 32.5097 > 8.07833e-05 > 1 $$$$ ZINC03238993 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.8248 2.0130 -0.2607 C 0 0 0 0 0 0 -0.3370 1.2456 0.0165 O 0 0 0 0 0 0 -0.1954 -0.1143 0.2054 C 0 0 0 0 0 0 1.0289 -0.8059 0.0471 C 0 0 0 0 0 0 1.1210 -2.1992 0.2578 C 0 0 0 0 0 0 -0.0442 -2.9013 0.6354 C 0 0 0 0 0 0 -1.2830 -2.2367 0.7981 C 0 0 0 0 0 0 -1.3472 -0.8446 0.5741 C 0 0 0 0 0 0 -2.5442 -0.1983 0.7438 O 0 0 0 0 0 0 -3.2306 0.0375 -0.4735 C 0 0 0 0 0 0 -2.4543 -2.8715 1.1584 O 0 0 0 0 0 0 -2.4100 -4.2557 1.4677 C 0 0 0 0 0 0 2.4049 -2.9075 0.0753 C 0 0 0 0 0 0 2.4748 -4.2140 -0.4344 C 0 0 0 0 0 0 3.7330 -4.8320 -0.6027 C 0 0 0 0 0 0 4.8984 -4.1033 -0.2381 C 0 0 0 0 0 0 6.2101 -4.6326 -0.3557 C 0 0 0 0 0 0 7.3294 -3.8719 0.0286 C 0 0 0 0 0 0 7.1543 -2.5749 0.5374 C 0 0 0 0 0 0 5.8565 -2.0477 0.6583 C 0 0 0 0 0 0 4.7230 -2.7911 0.2776 C 0 0 0 0 0 0 3.5096 -2.2272 0.4267 N 0 0 0 0 0 0 3.7773 -6.2214 -1.1709 C 0 0 0 0 0 0 4.5194 -6.5228 -2.1034 O 0 0 0 0 0 0 2.9527 -7.0820 -0.5585 N 0 0 0 0 0 0 2.8040 -8.3827 -0.9104 N 0 0 0 0 0 0 2.0109 -9.0946 -0.1974 C 0 0 0 0 0 0 1.7457 -10.4845 -0.4686 C 0 0 0 0 0 0 0.9136 -11.1776 0.3347 C 0 0 0 0 0 0 0.5546 -12.6067 0.1870 C 0 0 0 0 0 0 1.3854 -13.4562 -0.5843 C 0 0 0 0 0 0 1.0867 -14.8218 -0.7425 C 0 0 0 0 0 0 -0.0560 -15.3649 -0.1338 C 0 0 0 0 0 0 -0.9012 -14.5335 0.6223 C 0 0 0 0 0 0 -0.6213 -13.1564 0.7804 C 0 0 0 0 0 0 -1.5742 -12.3444 1.5636 N 0 3 0 0 0 0 -2.0061 -12.8276 2.6051 O 0 0 0 0 0 0 -1.9151 -11.2485 1.1287 O 0 5 0 0 0 0 1.5647 1.9199 0.5356 H 0 0 0 0 0 0 1.2760 1.7238 -1.2107 H 0 0 0 0 0 0 0.5508 3.0653 -0.3337 H 0 0 0 0 0 0 1.9284 -0.2842 -0.2411 H 0 0 0 0 0 0 0.0365 -3.9617 0.8078 H 0 0 0 0 0 0 -2.6640 0.6944 -1.1344 H 0 0 0 0 0 0 -3.4312 -0.8976 -0.9984 H 0 0 0 0 0 0 -4.1869 0.5169 -0.2652 H 0 0 0 0 0 0 -3.4040 -4.5876 1.7673 H 0 0 0 0 0 0 -2.1124 -4.8481 0.6017 H 0 0 0 0 0 0 -1.7316 -4.4576 2.2977 H 0 0 0 0 0 0 1.5715 -4.7152 -0.7509 H 0 0 0 0 0 0 6.3876 -5.6234 -0.7477 H 0 0 0 0 0 0 8.3246 -4.2848 -0.0718 H 0 0 0 0 0 0 8.0109 -1.9859 0.8329 H 0 0 0 0 0 0 5.7141 -1.0525 1.0497 H 0 0 0 0 0 0 2.4095 -6.7496 0.2225 H 0 0 0 0 0 0 1.4817 -8.6846 0.6650 H 0 0 0 0 0 0 2.2231 -10.9324 -1.3273 H 0 0 0 0 0 0 0.4746 -10.6681 1.1813 H 0 0 0 0 0 0 2.2822 -13.0771 -1.0506 H 0 0 0 0 0 0 1.7404 -15.4534 -1.3274 H 0 0 0 0 0 0 -0.2867 -16.4145 -0.2495 H 0 0 0 0 0 0 -1.7856 -14.9514 1.0819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03238993 > 11.0868 > 8.21783e-05 > 1 $$$$ ZINC03245246 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.3088 3.0641 -0.2931 C 0 0 0 0 0 0 2.9260 2.7530 -0.2071 O 0 0 0 0 0 0 2.3507 2.6903 1.0436 C 0 0 0 0 0 0 3.0481 2.9189 2.2547 C 0 0 0 0 0 0 2.3728 2.8367 3.4869 C 0 0 0 0 0 0 1.0015 2.5239 3.5281 C 0 0 0 0 0 0 0.2916 2.2835 2.3282 C 0 0 0 0 0 0 0.9775 2.3776 1.0981 C 0 0 0 0 0 0 -1.0958 1.9757 2.2751 N 0 0 0 0 0 0 -1.9402 1.5931 3.2488 C 0 0 0 0 0 0 -1.6247 1.4307 4.4250 O 0 0 0 0 0 0 -3.3903 1.3424 2.8318 C 0 0 0 0 0 0 -3.6801 1.3161 1.0286 S 0 0 0 0 0 0 -5.4185 1.0813 0.8086 C 0 0 0 0 0 0 -6.0501 1.1536 -0.4577 C 0 0 0 0 0 0 -7.3781 0.9704 -0.6118 N 0 0 0 0 0 0 -8.0893 0.7185 0.5146 C 0 0 0 0 0 0 -9.4823 0.5221 0.4264 C 0 0 0 0 0 0 -10.2536 0.2642 1.5756 C 0 0 0 0 0 0 -9.6312 0.1980 2.8347 C 0 0 0 0 0 0 -8.2403 0.3888 2.9390 C 0 0 0 0 0 0 -7.4540 0.6491 1.7990 C 0 0 0 0 0 0 -6.1171 0.8272 1.9351 N 0 0 0 0 0 0 -5.2067 1.5399 -1.9621 S 0 0 0 0 0 0 -4.6724 3.2751 -1.7913 C 0 0 0 0 0 0 -5.7418 4.2068 -1.2178 C 0 0 0 0 0 0 -5.4107 5.0722 -0.4126 O 0 0 0 0 0 0 -7.0012 3.9901 -1.6331 N 0 0 0 0 0 0 -8.2016 4.6260 -1.2196 C 0 0 0 0 0 0 -9.3997 3.8982 -1.3653 C 0 0 0 0 0 0 -10.6275 4.4693 -0.9847 C 0 0 0 0 0 0 -10.6700 5.7772 -0.4662 C 0 0 0 0 0 0 -9.4779 6.5300 -0.3267 C 0 0 0 0 0 0 -8.2532 5.9451 -0.7091 C 0 0 0 0 0 0 -9.4286 7.8179 0.1610 O 0 0 0 0 0 0 -10.6419 8.4254 0.5788 C 0 0 0 0 0 0 4.5219 4.0507 0.1207 H 0 0 0 0 0 0 4.9180 2.3175 0.2181 H 0 0 0 0 0 0 4.6108 3.0743 -1.3403 H 0 0 0 0 0 0 4.0995 3.1616 2.2669 H 0 0 0 0 0 0 2.9074 3.0167 4.4079 H 0 0 0 0 0 0 0.5174 2.4814 4.4921 H 0 0 0 0 0 0 0.4533 2.2047 0.1698 H 0 0 0 0 0 0 -1.5249 1.9994 1.3611 H 0 0 0 0 0 0 -3.7118 0.3910 3.2566 H 0 0 0 0 0 0 -4.0128 2.1173 3.2802 H 0 0 0 0 0 0 -9.9602 0.5705 -0.5400 H 0 0 0 0 0 0 -11.3222 0.1168 1.4910 H 0 0 0 0 0 0 -10.2191 0.0008 3.7216 H 0 0 0 0 0 0 -7.7618 0.3385 3.9058 H 0 0 0 0 0 0 -3.7937 3.3127 -1.1474 H 0 0 0 0 0 0 -4.3605 3.6508 -2.7656 H 0 0 0 0 0 0 -7.1112 3.1688 -2.2114 H 0 0 0 0 0 0 -9.3843 2.8920 -1.7592 H 0 0 0 0 0 0 -11.5408 3.9028 -1.0908 H 0 0 0 0 0 0 -11.6302 6.1823 -0.1864 H 0 0 0 0 0 0 -7.3554 6.5361 -0.6052 H 0 0 0 0 0 0 -10.4324 9.4294 0.9474 H 0 0 0 0 0 0 -11.3464 8.5186 -0.2488 H 0 0 0 0 0 0 -11.1084 7.8667 1.3913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 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 13 1 0 0 0 12 45 1 0 0 0 12 46 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 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 21 50 1 0 0 0 22 23 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03245246 > 32.5504 > 0.000122407 > 1 $$$$ ZINC03249167 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 1.4369 4.9121 -2.3145 C 0 0 0 0 0 0 0.7386 4.8208 -0.9487 C 0 0 1 0 0 0 -0.0806 5.5436 -0.9312 H 0 0 0 0 0 0 0.1441 3.4362 -0.7367 C 0 0 0 0 0 0 -1.2443 3.2359 -0.8928 C 0 0 0 0 0 0 -1.8052 1.9587 -0.6978 C 0 0 0 0 0 0 -0.9804 0.8724 -0.3489 C 0 0 0 0 0 0 0.4063 1.0629 -0.1985 C 0 0 0 0 0 0 0.9681 2.3397 -0.3935 C 0 0 0 0 0 0 1.6662 5.1494 0.1274 N 0 0 0 0 0 0 1.9793 6.3922 0.5334 C 0 0 0 0 0 0 1.5052 7.3805 -0.0277 O 0 0 0 0 0 0 2.9086 6.4511 1.6629 C 0 0 0 0 0 0 3.2265 7.6507 2.2008 C 0 0 0 0 0 0 4.1595 7.9398 3.3061 C 0 0 0 0 0 0 5.2963 7.1483 3.5853 C 0 0 0 0 0 0 6.1333 7.4646 4.6706 C 0 0 0 0 0 0 5.8397 8.5683 5.4914 C 0 0 0 0 0 0 4.7096 9.3711 5.2356 C 0 0 0 0 0 0 3.8774 9.0436 4.1396 C 0 0 0 0 0 0 4.4333 10.4923 6.1529 C 0 0 0 0 0 0 3.2341 11.0043 6.5125 C 0 0 0 0 0 0 1.9932 10.4599 6.0642 C 0 0 0 0 0 0 0.9560 10.0685 5.7278 N 0 0 0 0 0 0 3.1834 12.1523 7.4192 C 0 0 0 0 0 0 4.1738 12.6819 7.9240 O 0 0 0 0 0 0 1.9460 12.6098 7.6778 N 0 0 0 0 0 0 1.6283 13.7598 8.5164 C 0 0 2 0 0 0 2.4065 14.5142 8.3782 H 0 0 0 0 0 0 1.6000 13.3586 9.9993 C 0 0 0 0 0 0 0.3017 14.3759 8.0968 C 0 0 0 0 0 0 -0.8306 13.5633 7.8587 C 0 0 0 0 0 0 -2.0528 14.1447 7.4692 C 0 0 0 0 0 0 -2.1531 15.5409 7.3190 C 0 0 0 0 0 0 -1.0313 16.3561 7.5619 C 0 0 0 0 0 0 0.1915 15.7755 7.9514 C 0 0 0 0 0 0 3.4303 5.2170 2.1548 C 0 0 0 0 0 0 3.8282 4.1840 2.4971 N 0 0 0 0 0 0 0.7388 4.6869 -3.1213 H 0 0 0 0 0 0 1.8280 5.9143 -2.4934 H 0 0 0 0 0 0 2.2669 4.2093 -2.3901 H 0 0 0 0 0 0 -1.8873 4.0622 -1.1605 H 0 0 0 0 0 0 -2.8692 1.8122 -0.8157 H 0 0 0 0 0 0 -1.4109 -0.1073 -0.1993 H 0 0 0 0 0 0 1.0402 0.2282 0.0644 H 0 0 0 0 0 0 2.0357 2.4658 -0.2863 H 0 0 0 0 0 0 2.0358 4.3569 0.6321 H 0 0 0 0 0 0 2.7665 8.5312 1.7717 H 0 0 0 0 0 0 5.5628 6.3053 2.9661 H 0 0 0 0 0 0 7.0031 6.8568 4.8746 H 0 0 0 0 0 0 6.4883 8.7918 6.3267 H 0 0 0 0 0 0 3.0132 9.6479 3.9091 H 0 0 0 0 0 0 5.3220 10.9576 6.5586 H 0 0 0 0 0 0 1.1546 12.1817 7.2198 H 0 0 0 0 0 0 1.3833 14.2218 10.6293 H 0 0 0 0 0 0 0.8377 12.6050 10.1981 H 0 0 0 0 0 0 2.5617 12.9558 10.3192 H 0 0 0 0 0 0 -0.7746 12.4913 7.9815 H 0 0 0 0 0 0 -2.9151 13.5193 7.2878 H 0 0 0 0 0 0 -3.0911 15.9865 7.0204 H 0 0 0 0 0 0 -1.1089 17.4280 7.4495 H 0 0 0 0 0 0 1.0455 16.4116 8.1355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 3 0 0 0 M END > ZINC03249167 > 2_S_10_4_1_3 > 28_R_27_31_30_29 > 2.12434 > 0.000110406 > 1 > 2_S_10_4_1_3 > 28_R_27_31_30_29 $$$$ ZINC03249882 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.2666 -11.3423 -9.4623 C 0 0 0 0 0 0 -1.7564 -10.0427 -8.7984 C 0 0 0 0 0 0 -2.6414 -9.1107 -9.6704 C 0 0 0 0 0 0 -3.9323 -9.8373 -10.1086 C 0 0 0 0 0 0 -1.8741 -8.7199 -10.9554 C 0 0 0 0 0 0 -3.0157 -7.8791 -8.8211 C 0 0 0 0 0 0 -3.8520 -8.0380 -7.6894 C 0 0 0 0 0 0 -4.2065 -6.9380 -6.8856 C 0 0 0 0 0 0 -3.7225 -5.6508 -7.1920 C 0 0 0 0 0 0 -2.8931 -5.4763 -8.3139 C 0 0 0 0 0 0 -2.5389 -6.5772 -9.1183 C 0 0 0 0 0 0 -4.0561 -4.5630 -6.4265 O 0 0 0 0 0 0 -3.7853 -4.6301 -5.0842 C 0 0 0 0 0 0 -2.4578 -4.7314 -4.6191 C 0 0 0 0 0 0 -2.1919 -4.8040 -3.2377 C 0 0 0 0 0 0 -3.2569 -4.7673 -2.3059 C 0 0 0 0 0 0 -4.5825 -4.6654 -2.7778 C 0 0 0 0 0 0 -4.8452 -4.5907 -4.1586 C 0 0 0 0 0 0 -3.0890 -4.8557 -0.9009 N 0 0 0 0 0 0 -1.9886 -4.7490 -0.1332 C 0 0 0 0 0 0 -0.8581 -4.5315 -0.5707 O 0 0 0 0 0 0 -2.1746 -4.8991 1.3893 C 0 0 0 0 0 0 -3.2125 -5.8616 1.8049 N 0 0 0 0 0 0 -2.8922 -6.9865 2.4919 C 0 0 0 0 0 0 -1.7419 -7.2873 2.8186 O 0 0 0 0 0 0 -4.0522 -7.8774 2.8519 C 0 0 0 0 0 0 -3.8264 -9.0650 3.5855 C 0 0 0 0 0 0 -4.8981 -9.9110 3.9215 C 0 0 0 0 0 0 -6.2020 -9.5720 3.5226 C 0 0 0 0 0 0 -6.4342 -8.3912 2.7918 C 0 0 0 0 0 0 -5.3688 -7.5222 2.4450 C 0 0 0 0 0 0 -5.5383 -6.2531 1.6724 C 0 0 0 0 0 0 -4.5022 -5.5017 1.4646 N 0 0 0 0 0 0 -6.8814 -5.7222 1.0265 C 0 0 0 0 0 0 -7.9605 -6.2423 1.3821 O 0 0 0 0 0 0 -0.6823 -11.9298 -8.7538 H 0 0 0 0 0 0 -2.0955 -11.9682 -9.7911 H 0 0 0 0 0 0 -0.6240 -11.1465 -10.3198 H 0 0 0 0 0 0 -0.8856 -9.4822 -8.4544 H 0 0 0 0 0 0 -2.2971 -10.3177 -7.8921 H 0 0 0 0 0 0 -4.6065 -9.1538 -10.6260 H 0 0 0 0 0 0 -3.7244 -10.6594 -10.7928 H 0 0 0 0 0 0 -4.4786 -10.2578 -9.2648 H 0 0 0 0 0 0 -0.9052 -8.2746 -10.7274 H 0 0 0 0 0 0 -1.6860 -9.5820 -11.5945 H 0 0 0 0 0 0 -2.4424 -8.0095 -11.5570 H 0 0 0 0 0 0 -4.2294 -9.0118 -7.4170 H 0 0 0 0 0 0 -4.8458 -7.0825 -6.0264 H 0 0 0 0 0 0 -2.5238 -4.4902 -8.5530 H 0 0 0 0 0 0 -1.8931 -6.3883 -9.9607 H 0 0 0 0 0 0 -1.6410 -4.7622 -5.3240 H 0 0 0 0 0 0 -1.1661 -4.8964 -2.9173 H 0 0 0 0 0 0 -5.4114 -4.6423 -2.0793 H 0 0 0 0 0 0 -5.8654 -4.5105 -4.5034 H 0 0 0 0 0 0 -3.9504 -4.9741 -0.3689 H 0 0 0 0 0 0 -2.4445 -3.9191 1.7833 H 0 0 0 0 0 0 -1.2011 -5.1250 1.8270 H 0 0 0 0 0 0 -2.8232 -9.3281 3.8897 H 0 0 0 0 0 0 -4.7198 -10.8172 4.4814 H 0 0 0 0 0 0 -7.0331 -10.2145 3.7731 H 0 0 0 0 0 0 -7.4512 -8.1736 2.5064 H 0 0 0 0 0 0 -6.7539 -4.8120 0.1720 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 33 1 0 0 0 23 24 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03249882 > 46.1294 > 0.000117507 > 1 $$$$ ZINC03252483 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 8.6622 -2.2132 0.5511 C 0 0 0 0 0 0 7.4949 -2.4169 -0.3929 C 0 0 0 0 0 0 7.5939 -3.3370 -1.4522 C 0 0 0 0 0 0 6.5055 -3.5231 -2.3219 C 0 0 0 0 0 0 5.3067 -2.7966 -2.1470 C 0 0 0 0 0 0 5.1965 -1.8687 -1.0795 C 0 0 0 0 0 0 6.3022 -1.6897 -0.2085 C 0 0 0 0 0 0 4.0075 -1.1823 -0.9406 O 0 0 0 0 0 0 3.8664 -0.2546 0.1268 C 0 0 0 0 0 0 2.4887 0.3823 0.1400 C 0 0 0 0 0 0 1.3596 -0.3570 -0.2689 C 0 0 0 0 0 0 0.0786 0.2280 -0.2372 C 0 0 0 0 0 0 -0.0897 1.5608 0.1969 C 0 0 0 0 0 0 1.0418 2.2916 0.6300 C 0 0 0 0 0 0 2.3229 1.7049 0.6000 C 0 0 0 0 0 0 -1.4648 2.1630 0.2337 C 0 0 0 0 0 0 -2.4629 1.4773 0.4523 O 0 0 0 0 0 0 -1.5357 3.4688 -0.0554 N 0 0 0 0 0 0 -2.7632 4.1208 -0.1112 N 0 0 0 0 0 0 -2.8835 5.4882 0.0955 C 0 0 0 0 0 0 -4.0229 6.2202 0.2023 C 0 0 0 0 0 0 -4.0046 7.6828 0.4375 C 0 0 0 0 0 0 -2.8477 8.3674 0.8894 C 0 0 0 0 0 0 -2.8639 9.7619 1.0808 C 0 0 0 0 0 0 -4.0354 10.4940 0.8227 C 0 0 0 0 0 0 -5.1905 9.8248 0.3804 C 0 0 0 0 0 0 -5.1778 8.4234 0.1933 C 0 0 0 0 0 0 -6.4126 7.7070 -0.2691 C 0 0 0 0 0 0 -7.3653 8.3757 -0.6798 O 0 0 0 0 0 0 -6.4429 6.3537 -0.1444 N 0 0 0 0 0 0 -5.3560 5.5756 0.1497 C 0 0 0 0 0 0 -5.4932 4.3620 0.3443 O 0 0 0 0 0 0 -7.7065 5.6655 -0.4993 C 0 0 0 0 0 0 -7.7226 5.1544 -1.9342 C 0 0 0 0 0 0 -8.0602 6.0252 -2.9918 C 0 0 0 0 0 0 -8.0605 5.5594 -4.3209 C 0 0 0 0 0 0 -7.7218 4.2211 -4.5988 C 0 0 0 0 0 0 -7.3832 3.3488 -3.5464 C 0 0 0 0 0 0 -7.3840 3.8143 -2.2173 C 0 0 0 0 0 0 4.1470 -3.0304 -3.1157 C 0 0 0 0 0 0 4.5310 -2.6585 -4.5567 C 0 0 0 0 0 0 3.6210 -4.4715 -3.0249 C 0 0 0 0 0 0 8.5194 -2.8019 1.4575 H 0 0 0 0 0 0 9.6007 -2.5191 0.0878 H 0 0 0 0 0 0 8.7534 -1.1637 0.8323 H 0 0 0 0 0 0 8.5009 -3.9045 -1.6032 H 0 0 0 0 0 0 6.5946 -4.2329 -3.1306 H 0 0 0 0 0 0 6.2591 -0.9958 0.6161 H 0 0 0 0 0 0 4.6191 0.5300 0.0344 H 0 0 0 0 0 0 4.0119 -0.7566 1.0844 H 0 0 0 0 0 0 1.4756 -1.3772 -0.6068 H 0 0 0 0 0 0 -0.7813 -0.3491 -0.5491 H 0 0 0 0 0 0 0.9370 3.3003 1.0020 H 0 0 0 0 0 0 3.1796 2.2713 0.9356 H 0 0 0 0 0 0 -0.7219 3.9992 -0.3242 H 0 0 0 0 0 0 -3.5839 3.5210 0.0071 H 0 0 0 0 0 0 -1.9210 5.9731 0.1272 H 0 0 0 0 0 0 -1.9323 7.8406 1.1106 H 0 0 0 0 0 0 -1.9758 10.2710 1.4273 H 0 0 0 0 0 0 -4.0505 11.5652 0.9666 H 0 0 0 0 0 0 -6.0914 10.3912 0.1864 H 0 0 0 0 0 0 -7.8945 4.8301 0.1780 H 0 0 0 0 0 0 -8.5807 6.3024 -0.3509 H 0 0 0 0 0 0 -8.3219 7.0539 -2.7873 H 0 0 0 0 0 0 -8.3214 6.2296 -5.1270 H 0 0 0 0 0 0 -7.7218 3.8634 -5.6182 H 0 0 0 0 0 0 -7.1212 2.3220 -3.7571 H 0 0 0 0 0 0 -7.1168 3.1397 -1.4157 H 0 0 0 0 0 0 3.3163 -2.3805 -2.8419 H 0 0 0 0 0 0 5.3392 -3.2828 -4.9372 H 0 0 0 0 0 0 3.6813 -2.7714 -5.2303 H 0 0 0 0 0 0 4.8585 -1.6199 -4.6131 H 0 0 0 0 0 0 3.3066 -4.7043 -2.0069 H 0 0 0 0 0 0 2.7588 -4.6164 -3.6759 H 0 0 0 0 0 0 4.3791 -5.1997 -3.3128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 31 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 42 74 1 0 0 0 42 75 1 0 0 0 M END > ZINC03252483 > 48.0712 > 6.02164e-05 > 1 $$$$ ZINC03256290 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.8715 5.4362 -2.3150 C 0 0 0 0 0 0 -5.2171 4.3798 -3.0025 O 0 0 0 0 0 0 -4.4597 3.4968 -2.2655 C 0 0 0 0 0 0 -3.8005 2.4749 -2.9739 C 0 0 0 0 0 0 -3.0012 1.5303 -2.3028 C 0 0 0 0 0 0 -2.8428 1.5829 -0.9006 C 0 0 0 0 0 0 -3.5084 2.6063 -0.1910 C 0 0 0 0 0 0 -4.3054 3.5551 -0.8597 C 0 0 0 0 0 0 -2.0087 0.5937 -0.1895 C 0 0 0 0 0 0 -2.0891 -0.8252 -0.2824 C 0 0 0 0 0 0 -1.1605 -1.3268 0.5833 C 0 0 0 0 0 0 -0.4977 -0.3148 1.2081 O 0 0 0 0 0 0 -1.0162 0.8611 0.7275 C 0 0 0 0 0 0 -0.4230 2.0849 1.2671 C 0 0 0 0 0 0 -0.3581 3.2720 0.5040 C 0 0 0 0 0 0 0.2222 4.4388 1.0367 C 0 0 0 0 0 0 0.7620 4.4500 2.3364 C 0 0 0 0 0 0 0.7132 3.2584 3.0996 C 0 0 0 0 0 0 0.1305 2.0921 2.5666 C 0 0 0 0 0 0 1.3101 5.6352 2.7771 O 0 0 0 0 0 0 1.8824 5.6630 4.0759 C 0 0 0 0 0 0 -0.9228 -2.6457 0.8054 N 0 0 0 0 0 0 -0.0813 -3.1929 1.6968 C 0 0 0 0 0 0 0.6114 -2.5411 2.4735 O 0 0 0 0 0 0 -0.0159 -4.7231 1.7206 C 0 0 0 0 0 0 -0.9642 -5.2645 0.8006 O 0 0 0 0 0 0 -1.0676 -6.5927 0.6670 C 0 0 0 0 0 0 -0.3857 -7.4057 1.2898 O 0 0 0 0 0 0 -2.0992 -6.9469 -0.3182 C 0 0 0 0 0 0 -2.3708 -8.2329 -0.6144 C 0 0 0 0 0 0 -3.3767 -8.7121 -1.5788 C 0 0 0 0 0 0 -4.2007 -7.8337 -2.3218 C 0 0 0 0 0 0 -5.1483 -8.3401 -3.2330 C 0 0 0 0 0 0 -5.2838 -9.7291 -3.4126 C 0 0 0 0 0 0 -4.4695 -10.6112 -2.6789 C 0 0 0 0 0 0 -3.5225 -10.1036 -1.7683 C 0 0 0 0 0 0 -3.0035 -1.5959 -1.1116 C 0 0 0 0 0 0 -3.7243 -2.2169 -1.7683 N 0 0 0 0 0 0 -6.4164 6.0493 -3.0327 H 0 0 0 0 0 0 -6.5940 5.0543 -1.5925 H 0 0 0 0 0 0 -5.1565 6.0832 -1.8049 H 0 0 0 0 0 0 -3.9093 2.4194 -4.0474 H 0 0 0 0 0 0 -2.5050 0.7649 -2.8817 H 0 0 0 0 0 0 -3.4001 2.6787 0.8825 H 0 0 0 0 0 0 -4.7856 4.3201 -0.2690 H 0 0 0 0 0 0 -0.7479 3.3038 -0.5033 H 0 0 0 0 0 0 0.2599 5.3385 0.4401 H 0 0 0 0 0 0 1.1186 3.2103 4.0983 H 0 0 0 0 0 0 0.1129 1.1955 3.1714 H 0 0 0 0 0 0 1.1387 5.4453 4.8436 H 0 0 0 0 0 0 2.7094 4.9568 4.1619 H 0 0 0 0 0 0 2.2780 6.6591 4.2735 H 0 0 0 0 0 0 -1.4352 -3.3223 0.2565 H 0 0 0 0 0 0 0.9965 -5.0371 1.4597 H 0 0 0 0 0 0 -0.2228 -5.0704 2.7347 H 0 0 0 0 0 0 -2.6292 -6.1373 -0.7937 H 0 0 0 0 0 0 -1.8079 -9.0051 -0.1067 H 0 0 0 0 0 0 -4.1242 -6.7635 -2.2093 H 0 0 0 0 0 0 -5.7724 -7.6605 -3.7951 H 0 0 0 0 0 0 -6.0109 -10.1170 -4.1117 H 0 0 0 0 0 0 -4.5704 -11.6784 -2.8139 H 0 0 0 0 0 0 -2.9051 -10.7949 -1.2129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 13 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 22 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 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 25 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 27 28 2 0 0 0 27 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 3 0 0 0 M END > ZINC03256290 > 9.73443 > 5.20559e-05 > 1 $$$$ ZINC03259593 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.2566 3.4783 7.3790 C 0 0 0 0 0 0 -4.1593 4.1277 6.0029 C 0 0 0 0 0 0 -4.5544 5.2845 5.8658 O 0 0 0 0 0 0 -3.5849 3.3184 4.8895 C 0 0 0 0 0 0 -3.4680 3.8957 3.6057 C 0 0 0 0 0 0 -2.9292 3.1598 2.5327 C 0 0 0 0 0 0 -2.4903 1.8330 2.7210 C 0 0 0 0 0 0 -2.6154 1.2469 4.0030 C 0 0 0 0 0 0 -3.1543 1.9839 5.0759 C 0 0 0 0 0 0 -1.9703 1.1551 1.5853 N 0 0 0 0 0 0 -1.2611 0.0153 1.5042 C 0 0 0 0 0 0 -0.9277 -0.6697 2.4674 O 0 0 0 0 0 0 -0.8529 -0.4332 0.1008 C 0 0 0 0 0 0 -1.0073 0.8555 -1.1861 S 0 0 0 0 0 0 -0.3835 -0.0500 -2.5668 C 0 0 0 0 0 0 -0.1309 -1.3580 -2.5566 N 0 0 0 0 0 0 0.3083 -1.6563 -3.8242 N 0 0 0 0 0 0 0.2966 -0.5042 -4.5018 C 0 0 0 0 0 0 -0.1325 0.5378 -3.7532 N 0 0 0 0 0 0 -0.3224 1.9314 -4.1319 C 0 0 0 0 0 0 0.7924 2.8434 -3.5931 C 0 0 0 0 0 0 0.6050 4.2773 -4.0437 C 0 0 0 0 0 0 1.0723 4.6863 -5.3105 C 0 0 0 0 0 0 0.8915 6.0173 -5.7340 C 0 0 0 0 0 0 0.2431 6.9427 -4.8935 C 0 0 0 0 0 0 -0.2254 6.5367 -3.6290 C 0 0 0 0 0 0 -0.0458 5.2059 -3.2043 C 0 0 0 0 0 0 0.6861 -0.4344 -5.9075 C 0 0 0 0 0 0 0.0532 -1.2709 -6.8494 C 0 0 0 0 0 0 0.4072 -1.2095 -8.2119 C 0 0 0 0 0 0 1.4081 -0.3078 -8.6517 C 0 0 0 0 0 0 2.0429 0.5179 -7.7029 C 0 0 0 0 0 0 1.6906 0.4557 -6.3409 C 0 0 0 0 0 0 1.8159 -0.1783 -9.9607 O 0 0 0 0 0 0 1.2150 -1.0179 -10.9359 C 0 0 0 0 0 0 -3.2682 3.1838 7.7303 H 0 0 0 0 0 0 -4.6806 4.1814 8.0956 H 0 0 0 0 0 0 -4.8988 2.5991 7.3390 H 0 0 0 0 0 0 -3.7936 4.9134 3.4388 H 0 0 0 0 0 0 -2.8527 3.6309 1.5635 H 0 0 0 0 0 0 -2.3103 0.2284 4.1902 H 0 0 0 0 0 0 -3.2292 1.4995 6.0380 H 0 0 0 0 0 0 -2.0984 1.6127 0.6947 H 0 0 0 0 0 0 -1.4649 -1.2937 -0.1717 H 0 0 0 0 0 0 0.1816 -0.7771 0.1392 H 0 0 0 0 0 0 -0.3797 2.0015 -5.2183 H 0 0 0 0 0 0 -1.2925 2.2626 -3.7592 H 0 0 0 0 0 0 0.8180 2.8144 -2.5031 H 0 0 0 0 0 0 1.7717 2.4979 -3.9232 H 0 0 0 0 0 0 1.5690 3.9830 -5.9635 H 0 0 0 0 0 0 1.2503 6.3290 -6.7044 H 0 0 0 0 0 0 0.1053 7.9638 -5.2186 H 0 0 0 0 0 0 -0.7227 7.2471 -2.9845 H 0 0 0 0 0 0 -0.4098 4.9035 -2.2328 H 0 0 0 0 0 0 -0.7078 -1.9651 -6.5219 H 0 0 0 0 0 0 -0.1035 -1.8669 -8.8985 H 0 0 0 0 0 0 2.8138 1.2017 -8.0275 H 0 0 0 0 0 0 2.2032 1.0861 -5.6317 H 0 0 0 0 0 0 0.1410 -0.8408 -11.0072 H 0 0 0 0 0 0 1.6494 -0.8031 -11.9122 H 0 0 0 0 0 0 1.3949 -2.0719 -10.7200 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 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 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 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 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 18 28 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 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03259593 > 10.5141 > 8.94938e-05 > 1 $$$$ ZINC03259666 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 7.0852 10.3278 0.1679 C 0 0 0 0 0 0 5.8030 10.9210 0.0337 O 0 0 0 0 0 0 4.6892 10.1153 0.1574 C 0 0 0 0 0 0 4.7472 8.7165 0.3682 C 0 0 0 0 0 0 3.5680 7.9493 0.4735 C 0 0 0 0 0 0 2.3164 8.5950 0.3788 C 0 0 0 0 0 0 2.2319 9.9924 0.1689 C 0 0 0 0 0 0 3.4262 10.7391 0.0561 C 0 0 0 0 0 0 3.3634 12.0949 -0.1351 O 0 0 0 0 0 0 3.2395 12.4579 -1.4990 C 0 0 0 0 0 0 1.0409 10.6824 0.0651 O 0 0 0 0 0 0 -0.1738 9.9622 0.2088 C 0 0 0 0 0 0 3.6387 6.4944 0.7023 C 0 0 0 0 0 0 4.5270 5.9533 1.5575 C 0 0 0 0 0 0 2.7587 5.7505 -0.0674 N 0 0 0 0 0 0 2.6740 4.3637 -0.0111 N 0 0 0 0 0 0 1.7969 3.7048 -0.7767 C 0 0 0 0 0 0 1.0581 4.2809 -1.5761 O 0 0 0 0 0 0 1.8182 2.2081 -0.6590 C 0 0 0 0 0 0 1.5449 1.4134 -1.7932 C 0 0 0 0 0 0 1.5478 0.0079 -1.6999 C 0 0 0 0 0 0 1.8110 -0.6225 -0.4643 C 0 0 0 0 0 0 2.0694 0.1681 0.6741 C 0 0 0 0 0 0 2.0685 1.5743 0.5808 C 0 0 0 0 0 0 1.8173 -2.1374 -0.3411 C 0 0 0 0 0 0 1.4414 -2.7795 -1.5511 O 0 0 0 0 0 0 1.3676 -4.1562 -1.5922 C 0 0 0 0 0 0 1.6918 -4.9841 -0.4870 C 0 0 0 0 0 0 1.6123 -6.3847 -0.5918 C 0 0 0 0 0 0 1.2095 -6.9750 -1.8011 C 0 0 0 0 0 0 0.8865 -6.1606 -2.9011 C 0 0 0 0 0 0 0.9575 -4.7524 -2.8134 C 0 0 0 0 0 0 0.6054 -3.9396 -3.9954 C 0 0 0 0 0 0 -0.3334 -2.8870 -3.9051 C 0 0 0 0 0 0 -0.6689 -2.1155 -5.0347 C 0 0 0 0 0 0 -0.0704 -2.3919 -6.2777 C 0 0 0 0 0 0 0.8625 -3.4399 -6.3856 C 0 0 0 0 0 0 1.1951 -4.2068 -5.2515 C 0 0 0 0 0 0 7.8492 11.0986 0.0668 H 0 0 0 0 0 0 7.2108 9.8664 1.1484 H 0 0 0 0 0 0 7.2634 9.5837 -0.6095 H 0 0 0 0 0 0 5.6947 8.2066 0.4387 H 0 0 0 0 0 0 1.4244 7.9978 0.4849 H 0 0 0 0 0 0 4.0876 12.0949 -2.0815 H 0 0 0 0 0 0 2.3210 12.0627 -1.9349 H 0 0 0 0 0 0 3.2122 13.5438 -1.5866 H 0 0 0 0 0 0 -0.2445 9.4909 1.1900 H 0 0 0 0 0 0 -1.0127 10.6515 0.1140 H 0 0 0 0 0 0 -0.2821 9.2035 -0.5674 H 0 0 0 0 0 0 5.2001 6.5790 2.1263 H 0 0 0 0 0 0 4.6074 4.8899 1.7182 H 0 0 0 0 0 0 2.1713 6.1892 -0.7710 H 0 0 0 0 0 0 3.3233 3.8961 0.6005 H 0 0 0 0 0 0 1.3332 1.8846 -2.7433 H 0 0 0 0 0 0 1.3427 -0.5810 -2.5833 H 0 0 0 0 0 0 2.2617 -0.3058 1.6258 H 0 0 0 0 0 0 2.2478 2.1578 1.4721 H 0 0 0 0 0 0 2.8212 -2.4502 -0.0502 H 0 0 0 0 0 0 1.1275 -2.4160 0.4571 H 0 0 0 0 0 0 2.0095 -4.5693 0.4566 H 0 0 0 0 0 0 1.8617 -7.0059 0.2563 H 0 0 0 0 0 0 1.1459 -8.0503 -1.8863 H 0 0 0 0 0 0 0.5704 -6.6221 -3.8253 H 0 0 0 0 0 0 -0.7977 -2.6664 -2.9547 H 0 0 0 0 0 0 -1.3852 -1.3118 -4.9447 H 0 0 0 0 0 0 -0.3257 -1.8010 -7.1455 H 0 0 0 0 0 0 1.3261 -3.6548 -7.3373 H 0 0 0 0 0 0 1.9182 -5.0038 -5.3449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03259666 > 40.0318 > 0.000103316 > 1 $$$$ ZINC03265368 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.6983 -3.6911 6.1539 C 0 0 0 0 0 0 -4.7075 -3.8148 4.9952 C 0 0 0 0 0 0 -4.6999 -5.1657 4.5558 O 0 0 0 0 0 0 -3.8961 -5.5001 3.4886 C 0 0 0 0 0 0 -3.9505 -6.8354 3.0434 C 0 0 0 0 0 0 -3.1714 -7.2669 1.9530 C 0 0 0 0 0 0 -2.3251 -6.3601 1.2849 C 0 0 0 0 0 0 -2.2466 -5.0285 1.7406 C 0 0 0 0 0 0 -3.0288 -4.5964 2.8276 C 0 0 0 0 0 0 -1.6067 -6.7823 0.2310 N 0 0 0 0 0 0 -1.2507 -5.9429 -1.2335 S 0 0 0 0 0 0 -0.9472 -7.0063 -2.2007 O 0 0 0 0 0 0 -0.2161 -4.9597 -0.8771 O 0 0 0 0 0 0 -2.8241 -5.1166 -1.6704 C 0 0 0 0 0 0 -3.9109 -5.9005 -2.1621 C 0 0 0 0 0 0 -5.1231 -5.2757 -2.5202 C 0 0 0 0 0 0 -5.2719 -3.8872 -2.3988 C 0 0 0 0 0 0 -4.2146 -3.1096 -1.9036 C 0 0 0 0 0 0 -2.9892 -3.7041 -1.5114 C 0 0 0 0 0 0 -1.9286 -2.8873 -1.0112 N 0 0 0 0 0 0 -2.0047 -1.7479 -0.3013 C 0 0 0 0 0 0 -3.0538 -1.1773 -0.0085 O 0 0 0 0 0 0 -0.6875 -1.1402 0.0904 C 0 0 0 0 0 0 -0.5486 0.2654 0.1076 C 0 0 0 0 0 0 0.6700 0.8613 0.4876 C 0 0 0 0 0 0 1.7623 0.0563 0.8726 C 0 0 0 0 0 0 1.6273 -1.3449 0.8678 C 0 0 0 0 0 0 0.4088 -1.9415 0.4881 C 0 0 0 0 0 0 2.9595 0.6139 1.2415 O 0 0 0 0 0 0 2.9535 1.5043 2.2845 C 0 0 0 0 0 0 2.4588 1.1371 3.5548 C 0 0 0 0 0 0 2.4681 2.0660 4.6139 C 0 0 0 0 0 0 2.9771 3.3633 4.4085 C 0 0 0 0 0 0 3.4788 3.7301 3.1443 C 0 0 0 0 0 0 3.4686 2.8005 2.0857 C 0 0 0 0 0 0 -3.8345 -7.4112 -2.3298 C 0 0 0 0 0 0 -6.7030 -3.9736 5.8390 H 0 0 0 0 0 0 -5.4119 -4.3389 6.9825 H 0 0 0 0 0 0 -5.7383 -2.6673 6.5258 H 0 0 0 0 0 0 -3.7126 -3.5179 5.3306 H 0 0 0 0 0 0 -5.0081 -3.1506 4.1831 H 0 0 0 0 0 0 -4.6039 -7.5340 3.5451 H 0 0 0 0 0 0 -3.2440 -8.2957 1.6323 H 0 0 0 0 0 0 -1.5790 -4.3251 1.2701 H 0 0 0 0 0 0 -2.9413 -3.5655 3.1349 H 0 0 0 0 0 0 -1.5172 -7.7793 0.1249 H 0 0 0 0 0 0 -5.9502 -5.8592 -2.8997 H 0 0 0 0 0 0 -6.2005 -3.4137 -2.6848 H 0 0 0 0 0 0 -4.3677 -2.0424 -1.8372 H 0 0 0 0 0 0 -0.9957 -3.2834 -1.0806 H 0 0 0 0 0 0 -1.3835 0.8919 -0.1746 H 0 0 0 0 0 0 0.7653 1.9373 0.4902 H 0 0 0 0 0 0 2.4621 -1.9633 1.1645 H 0 0 0 0 0 0 0.3319 -3.0169 0.5205 H 0 0 0 0 0 0 2.0696 0.1422 3.7145 H 0 0 0 0 0 0 2.0855 1.7820 5.5833 H 0 0 0 0 0 0 2.9850 4.0759 5.2209 H 0 0 0 0 0 0 3.8727 4.7234 2.9859 H 0 0 0 0 0 0 3.8551 3.0797 1.1165 H 0 0 0 0 0 0 -3.2069 -7.6701 -3.1832 H 0 0 0 0 0 0 -3.4353 -7.8946 -1.4396 H 0 0 0 0 0 0 -4.8202 -7.8411 -2.5092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 36 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 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 29 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03265368 > 24.2273 > 6.97236e-05 > 1 $$$$ ZINC03267512 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.8195 16.2591 3.4915 C 0 0 0 0 0 0 -5.1970 15.3844 2.4227 C 0 0 0 0 0 0 -4.4168 15.9587 1.4012 C 0 0 0 0 0 0 -3.8406 15.1445 0.4083 C 0 0 0 0 0 0 -4.0345 13.7411 0.4274 C 0 0 0 0 0 0 -4.8104 13.1669 1.4591 C 0 0 0 0 0 0 -5.3937 13.9899 2.4517 C 0 0 0 0 0 0 -4.9590 11.7581 1.4017 N 0 0 0 0 0 0 -5.4879 10.8871 2.2774 C 0 0 0 0 0 0 -5.9720 11.1956 3.3654 O 0 0 0 0 0 0 -5.4594 9.4097 1.8530 C 0 0 1 0 0 0 -5.3650 8.8257 2.7718 H 0 0 0 0 0 0 -6.7748 9.0471 1.1658 C 0 0 0 0 0 0 -6.9498 9.2505 -0.2229 C 0 0 0 0 0 0 -8.1706 8.9189 -0.8421 C 0 0 0 0 0 0 -9.2261 8.3854 -0.0782 C 0 0 0 0 0 0 -9.0613 8.1858 1.3056 C 0 0 0 0 0 0 -7.8406 8.5169 1.9252 C 0 0 0 0 0 0 -4.3252 9.1924 1.0090 O 0 0 0 0 0 0 -3.7553 7.9837 0.9369 C 0 0 0 0 0 0 -4.1064 6.9785 1.5581 O 0 0 0 0 0 0 -2.5767 7.9562 -0.0314 C 0 0 0 0 0 0 -2.0495 6.6051 -0.1118 N 0 0 0 0 0 0 -1.0997 6.2250 -0.9654 C 0 0 0 0 0 0 -0.5515 7.0082 -1.7379 O 0 0 0 0 0 0 -0.6814 4.7854 -0.8763 C 0 0 0 0 0 0 0.6452 4.4202 -1.1859 C 0 0 0 0 0 0 1.0499 3.0724 -1.1212 C 0 0 0 0 0 0 0.1388 2.0571 -0.7550 C 0 0 0 0 0 0 -1.1924 2.4270 -0.4608 C 0 0 0 0 0 0 -1.6034 3.7731 -0.5247 C 0 0 0 0 0 0 0.5644 0.6459 -0.6879 C 0 0 0 0 0 0 1.4078 0.0956 -1.6797 C 0 0 0 0 0 0 1.8151 -1.2516 -1.6186 C 0 0 0 0 0 0 1.3831 -2.0700 -0.5589 C 0 0 0 0 0 0 0.5437 -1.5372 0.4366 C 0 0 0 0 0 0 0.1387 -0.1897 0.3698 C 0 0 0 0 0 0 -3.5062 12.8764 -0.5126 O 0 0 0 0 0 0 -2.6939 13.4209 -1.5428 C 0 0 0 0 0 0 -5.9698 17.2765 3.1294 H 0 0 0 0 0 0 -6.7893 15.8650 3.7974 H 0 0 0 0 0 0 -5.1734 16.2977 4.3688 H 0 0 0 0 0 0 -4.2580 17.0272 1.3729 H 0 0 0 0 0 0 -3.2535 15.6246 -0.3587 H 0 0 0 0 0 0 -5.9986 13.5725 3.2420 H 0 0 0 0 0 0 -4.5492 11.3376 0.5805 H 0 0 0 0 0 0 -6.1498 9.6630 -0.8201 H 0 0 0 0 0 0 -8.2988 9.0753 -1.9035 H 0 0 0 0 0 0 -10.1633 8.1321 -0.5528 H 0 0 0 0 0 0 -9.8723 7.7807 1.8937 H 0 0 0 0 0 0 -7.7247 8.3667 2.9895 H 0 0 0 0 0 0 -1.7990 8.6384 0.3132 H 0 0 0 0 0 0 -2.9026 8.2894 -1.0174 H 0 0 0 0 0 0 -2.4451 5.9319 0.5293 H 0 0 0 0 0 0 1.3586 5.1805 -1.4727 H 0 0 0 0 0 0 2.0751 2.8202 -1.3498 H 0 0 0 0 0 0 -1.9143 1.6678 -0.1970 H 0 0 0 0 0 0 -2.6348 4.0146 -0.3123 H 0 0 0 0 0 0 1.7402 0.7090 -2.5045 H 0 0 0 0 0 0 2.4577 -1.6562 -2.3870 H 0 0 0 0 0 0 1.6947 -3.1035 -0.5098 H 0 0 0 0 0 0 0.2112 -2.1607 1.2538 H 0 0 0 0 0 0 -0.4983 0.2074 1.1465 H 0 0 0 0 0 0 -3.2537 14.1216 -2.1637 H 0 0 0 0 0 0 -1.8142 13.9209 -1.1352 H 0 0 0 0 0 0 -2.3442 12.6158 -2.1890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 52 1 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 26 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03267512 > 11_R_19_9_13_12 > -9.91977 > 8.7036e-05 > 1 > 11_R_19_9_13_12 $$$$ ZINC03267513 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 12.1366 1.1165 -3.2035 C 0 0 0 0 0 0 11.0146 0.8818 -2.2130 C 0 0 0 0 0 0 11.0460 -0.2351 -1.3566 C 0 0 0 0 0 0 10.0035 -0.4505 -0.4361 C 0 0 0 0 0 0 8.9111 0.4490 -0.3634 C 0 0 0 0 0 0 8.8781 1.5640 -1.2305 C 0 0 0 0 0 0 9.9319 1.7807 -2.1500 C 0 0 0 0 0 0 7.7538 2.4161 -1.0896 N 0 0 0 0 0 0 7.3315 3.4547 -1.8301 C 0 0 0 0 0 0 7.9001 3.8727 -2.8376 O 0 0 0 0 0 0 6.0384 4.1356 -1.3529 C 0 0 2 0 0 0 5.5367 4.5092 -2.2490 H 0 0 0 0 0 0 6.3836 5.3165 -0.4471 C 0 0 0 0 0 0 6.5805 5.1344 0.9415 C 0 0 0 0 0 0 6.9060 6.2307 1.7636 C 0 0 0 0 0 0 7.0408 7.5155 1.2041 C 0 0 0 0 0 0 6.8522 7.7035 -0.1784 C 0 0 0 0 0 0 6.5263 6.6076 -1.0008 C 0 0 0 0 0 0 5.2195 3.1648 -0.6949 O 0 0 0 0 0 0 3.8893 3.3084 -0.6642 C 0 0 0 0 0 0 3.2475 4.2276 -1.1769 O 0 0 0 0 0 0 3.2029 2.1813 0.1010 C 0 0 0 0 0 0 1.7734 2.4338 0.1529 N 0 0 0 0 0 0 0.9119 1.7010 0.8571 C 0 0 0 0 0 0 1.2544 0.7088 1.4965 O 0 0 0 0 0 0 -0.5277 2.1181 0.7633 C 0 0 0 0 0 0 -0.8903 3.4757 0.6090 C 0 0 0 0 0 0 -2.2479 3.8460 0.5370 C 0 0 0 0 0 0 -3.2728 2.8781 0.6275 C 0 0 0 0 0 0 -2.9025 1.5257 0.7977 C 0 0 0 0 0 0 -1.5470 1.1490 0.8695 C 0 0 0 0 0 0 -4.6930 3.2708 0.5528 C 0 0 0 0 0 0 -5.6507 2.6939 1.4177 C 0 0 0 0 0 0 -7.0072 3.0674 1.3491 C 0 0 0 0 0 0 -7.4264 4.0268 0.4092 C 0 0 0 0 0 0 -6.4856 4.6101 -0.4593 C 0 0 0 0 0 0 -5.1301 4.2335 -0.3854 C 0 0 0 0 0 0 7.8532 0.3086 0.5149 O 0 0 0 0 0 0 7.8420 -0.8210 1.3759 C 0 0 0 0 0 0 11.8746 0.6959 -4.1746 H 0 0 0 0 0 0 12.3228 2.1834 -3.3314 H 0 0 0 0 0 0 13.0635 0.6521 -2.8658 H 0 0 0 0 0 0 11.8711 -0.9315 -1.4002 H 0 0 0 0 0 0 10.0679 -1.3159 0.2046 H 0 0 0 0 0 0 9.9312 2.6318 -2.8135 H 0 0 0 0 0 0 7.1417 2.1617 -0.3282 H 0 0 0 0 0 0 6.4845 4.1533 1.3833 H 0 0 0 0 0 0 7.0545 6.0863 2.8242 H 0 0 0 0 0 0 7.2918 8.3567 1.8344 H 0 0 0 0 0 0 6.9598 8.6884 -0.6096 H 0 0 0 0 0 0 6.3897 6.7594 -2.0624 H 0 0 0 0 0 0 3.6087 2.1220 1.1115 H 0 0 0 0 0 0 3.3939 1.2286 -0.3938 H 0 0 0 0 0 0 1.4383 3.2197 -0.3864 H 0 0 0 0 0 0 -0.1355 4.2468 0.5561 H 0 0 0 0 0 0 -2.5039 4.8897 0.4262 H 0 0 0 0 0 0 -3.6641 0.7628 0.8680 H 0 0 0 0 0 0 -1.2866 0.1083 1.0042 H 0 0 0 0 0 0 -5.3426 1.9627 2.1508 H 0 0 0 0 0 0 -7.7250 2.6182 2.0199 H 0 0 0 0 0 0 -8.4665 4.3143 0.3545 H 0 0 0 0 0 0 -6.8026 5.3453 -1.1845 H 0 0 0 0 0 0 -4.4214 4.6833 -1.0651 H 0 0 0 0 0 0 7.8277 -1.7538 0.8104 H 0 0 0 0 0 0 8.7008 -0.8183 2.0486 H 0 0 0 0 0 0 6.9425 -0.7961 1.9910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 52 1 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 26 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03267513 > 11_S_19_9_13_12 > -9.91952 > 5.81592e-05 > 1 > 11_S_19_9_13_12 $$$$ ZINC03270921 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.0202 -0.5921 0.3405 C 0 0 0 0 0 0 -2.1684 0.8197 0.3104 O 0 0 0 0 0 0 -1.0307 1.5913 0.2222 C 0 0 0 0 0 0 0.2844 1.0692 0.1610 C 0 0 0 0 0 0 1.3892 1.9367 0.0720 C 0 0 0 0 0 0 1.1960 3.3306 0.0431 C 0 0 0 0 0 0 -0.1104 3.8708 0.1032 C 0 0 0 0 0 0 -1.2104 2.9883 0.1925 C 0 0 0 0 0 0 -0.3590 5.3399 0.0749 C 0 0 0 0 0 0 -1.4817 5.8450 0.1247 O 0 0 0 0 0 0 0.7732 6.0643 -0.0125 O 0 0 0 0 0 0 0.6916 7.4780 -0.0473 C 0 0 0 0 0 0 2.1032 8.0637 -0.1562 C 0 0 0 0 0 0 2.0937 9.5980 -0.2088 C 0 0 0 0 0 0 3.4402 10.1367 -0.2933 N 0 0 0 0 0 0 4.1740 10.3781 -1.4606 C 0 0 0 0 0 0 5.4262 10.8794 -1.1806 C 0 0 0 0 0 0 5.4479 10.9717 0.2399 C 0 0 0 0 0 0 4.2290 10.5059 0.7910 C 0 0 0 0 0 0 3.9294 10.4563 2.1196 N 0 0 0 0 0 0 4.9270 10.9089 2.9187 C 0 0 0 0 0 0 4.7404 10.9051 4.3168 C 0 0 0 0 0 0 5.7434 11.3663 5.1887 C 0 0 0 0 0 0 6.9574 11.8416 4.6655 C 0 0 0 0 0 0 7.1606 11.8529 3.2736 C 0 0 0 0 0 0 6.1666 11.3945 2.3843 C 0 0 0 0 0 0 6.4148 11.4281 1.0493 N 0 0 0 0 0 0 6.7447 11.3896 -2.2427 S 0 0 0 0 0 0 8.0086 10.8352 -1.7293 O 0 0 0 0 0 0 6.3402 11.1182 -3.6346 O 0 0 0 0 0 0 6.7686 13.1653 -2.0202 C 0 0 0 0 0 0 5.9184 13.9752 -2.7993 C 0 0 0 0 0 0 5.9128 15.3711 -2.6037 C 0 0 0 0 0 0 6.7519 15.9490 -1.6289 C 0 0 0 0 0 0 7.5982 15.1346 -0.8487 C 0 0 0 0 0 0 7.6068 13.7388 -1.0435 C 0 0 0 0 0 0 3.6660 10.1232 -2.7367 N 0 0 0 0 0 0 -1.4424 -0.9138 1.2080 H 0 0 0 0 0 0 -3.0043 -1.0554 0.4103 H 0 0 0 0 0 0 -1.5455 -0.9625 -0.5690 H 0 0 0 0 0 0 0.4730 0.0070 0.1805 H 0 0 0 0 0 0 2.3894 1.5307 0.0256 H 0 0 0 0 0 0 2.0610 3.9749 -0.0255 H 0 0 0 0 0 0 -2.2156 3.3835 0.2394 H 0 0 0 0 0 0 0.0857 7.7906 -0.8991 H 0 0 0 0 0 0 0.2002 7.8408 0.8569 H 0 0 0 0 0 0 2.6978 7.7328 0.6966 H 0 0 0 0 0 0 2.5932 7.6696 -1.0475 H 0 0 0 0 0 0 1.5162 9.9539 -1.0622 H 0 0 0 0 0 0 1.6129 10.0044 0.6822 H 0 0 0 0 0 0 3.8094 10.5404 4.7250 H 0 0 0 0 0 0 5.5798 11.3534 6.2569 H 0 0 0 0 0 0 7.7339 12.1958 5.3283 H 0 0 0 0 0 0 8.0971 12.2167 2.8767 H 0 0 0 0 0 0 5.2815 13.5208 -3.5449 H 0 0 0 0 0 0 5.2673 15.9978 -3.2023 H 0 0 0 0 0 0 6.7482 17.0197 -1.4805 H 0 0 0 0 0 0 8.2409 15.5784 -0.1020 H 0 0 0 0 0 0 8.2476 13.1019 -0.4496 H 0 0 0 0 0 0 2.7785 9.7041 -2.9718 H 0 0 0 0 0 0 4.2768 10.2611 -3.5417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 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 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 19 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 28 1 0 0 0 18 27 2 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 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 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03270921 > 96.9534 > 0.000123444 > 1 $$$$ ZINC03274690 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -7.0618 5.1081 -13.0982 C 0 0 0 0 0 0 -8.1948 4.9667 -12.0735 C 0 0 0 0 0 0 -8.1999 3.6464 -11.4400 N 0 0 0 0 0 0 -9.0850 2.6983 -12.1194 C 0 0 0 0 0 0 -10.4846 2.6681 -11.4919 C 0 0 0 0 0 0 -7.4582 3.3350 -10.3382 C 0 0 0 0 0 0 -7.6213 2.0965 -9.6697 C 0 0 0 0 0 0 -6.8571 1.7730 -8.5316 C 0 0 0 0 0 0 -5.9038 2.6794 -8.0266 C 0 0 0 0 0 0 -5.7307 3.9167 -8.6829 C 0 0 0 0 0 0 -6.4970 4.2376 -9.8200 C 0 0 0 0 0 0 -5.1186 2.3158 -6.8364 C 0 0 0 0 0 0 -4.2348 3.1020 -6.3341 N 0 0 0 0 0 0 -3.5671 2.6707 -5.2367 N 0 0 0 0 0 0 -2.6306 3.3839 -4.5925 C 0 0 0 0 0 0 -2.3200 4.5367 -4.8900 O 0 0 0 0 0 0 -2.0255 2.7031 -3.3975 C 0 0 0 0 0 0 -1.6525 3.4685 -2.2714 C 0 0 0 0 0 0 -1.0737 2.8503 -1.1464 C 0 0 0 0 0 0 -0.8544 1.4571 -1.1357 C 0 0 0 0 0 0 -1.2009 0.6907 -2.2676 C 0 0 0 0 0 0 -1.7800 1.3094 -3.3934 C 0 0 0 0 0 0 -0.2292 0.7910 0.0808 C 0 0 0 0 0 0 -0.7847 1.2049 1.3606 N 0 0 0 0 0 0 -2.0788 1.1551 1.7381 C 0 0 0 0 0 0 -3.2016 0.6752 1.0299 C 0 0 0 0 0 0 -4.4830 0.7185 1.6228 C 0 0 0 0 0 0 -4.6601 1.2360 2.9261 C 0 0 0 0 0 0 -3.5583 1.7202 3.6626 C 0 0 0 0 0 0 -2.3017 1.6581 3.0321 C 0 0 0 0 0 0 -1.1207 2.0980 3.6376 C 0 0 0 0 0 0 -1.1639 2.6338 4.9368 C 0 0 0 0 0 0 -2.4089 2.7136 5.6011 C 0 0 0 0 0 0 -3.5920 2.2608 4.9688 C 0 0 0 0 0 0 0.2593 1.8641 2.5560 S 0 0 0 0 0 0 1.1281 0.7721 3.0181 O 0 0 0 0 0 0 0.7601 3.1455 2.0386 O 0 0 0 0 0 0 -6.0827 4.9694 -12.6403 H 0 0 0 0 0 0 -7.1601 4.3733 -13.8974 H 0 0 0 0 0 0 -7.0760 6.0975 -13.5554 H 0 0 0 0 0 0 -9.1505 5.1416 -12.5703 H 0 0 0 0 0 0 -8.1283 5.7501 -11.3179 H 0 0 0 0 0 0 -9.1714 2.9651 -13.1740 H 0 0 0 0 0 0 -8.6433 1.7014 -12.1213 H 0 0 0 0 0 0 -10.4512 2.3792 -10.4417 H 0 0 0 0 0 0 -10.9623 3.6463 -11.5502 H 0 0 0 0 0 0 -11.1257 1.9561 -12.0117 H 0 0 0 0 0 0 -8.3413 1.3693 -10.0089 H 0 0 0 0 0 0 -7.0136 0.8192 -8.0498 H 0 0 0 0 0 0 -5.0061 4.6321 -8.3200 H 0 0 0 0 0 0 -6.3168 5.1939 -10.2843 H 0 0 0 0 0 0 -5.3095 1.3424 -6.3816 H 0 0 0 0 0 0 -3.8074 1.7571 -4.8890 H 0 0 0 0 0 0 -1.8101 4.5386 -2.2721 H 0 0 0 0 0 0 -0.7926 3.4493 -0.2907 H 0 0 0 0 0 0 -1.0170 -0.3741 -2.2802 H 0 0 0 0 0 0 -2.0157 0.7061 -4.2579 H 0 0 0 0 0 0 -0.3171 -0.2930 0.0060 H 0 0 0 0 0 0 0.8403 1.0096 0.0710 H 0 0 0 0 0 0 -3.0897 0.2796 0.0315 H 0 0 0 0 0 0 -5.3377 0.3535 1.0721 H 0 0 0 0 0 0 -5.6496 1.2605 3.3599 H 0 0 0 0 0 0 -0.2531 2.9752 5.4063 H 0 0 0 0 0 0 -2.4578 3.1238 6.5998 H 0 0 0 0 0 0 -4.5338 2.3307 5.4945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 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 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 53 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 37 2 0 0 0 M END > ZINC03274690 > 36.7268 > 9.04415e-05 > 1 $$$$ ZINC03277442 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.8112 -6.4325 0.8147 C 0 0 0 0 0 0 -1.1142 -5.1677 1.3189 C 0 0 0 0 0 0 -1.2614 -4.1561 0.3346 O 0 0 0 0 0 0 -0.7859 -2.8951 0.6221 C 0 0 0 0 0 0 -1.0836 -1.8730 -0.2996 C 0 0 0 0 0 0 -0.6414 -0.5555 -0.0820 C 0 0 0 0 0 0 0.1004 -0.2302 1.0719 C 0 0 0 0 0 0 0.4213 -1.2546 1.9882 C 0 0 0 0 0 0 -0.0197 -2.5741 1.7700 C 0 0 0 0 0 0 0.5378 1.1000 1.2996 N 0 0 0 0 0 0 1.2136 1.8929 0.4446 C 0 0 0 0 0 0 1.5090 3.0699 1.0177 N 0 0 0 0 0 0 0.9612 3.0367 2.2932 N 0 0 0 0 0 0 0.3721 1.8441 2.4055 C 0 0 0 0 0 0 -0.4783 1.3336 3.8604 S 0 0 0 0 0 0 -2.0717 2.1158 3.4772 C 0 0 0 0 0 0 -3.0271 1.1744 2.7488 C 0 0 0 0 0 0 -3.6559 0.3408 3.4020 O 0 0 0 0 0 0 -3.1061 1.3350 1.4209 N 0 0 0 0 0 0 -3.8588 0.6731 0.4119 C 0 0 0 0 0 0 -4.7750 -0.3684 0.7044 C 0 0 0 0 0 0 -5.4963 -1.0006 -0.3243 C 0 0 0 0 0 0 -5.3147 -0.6002 -1.6584 C 0 0 0 0 0 0 -4.4078 0.4319 -1.9605 C 0 0 0 0 0 0 -3.6681 1.0819 -0.9457 C 0 0 0 0 0 0 -2.6868 2.1668 -1.3538 C 0 0 0 0 0 0 -1.9930 2.7324 -0.4732 O 0 0 0 0 0 0 1.6166 1.5508 -0.9145 C 0 0 0 0 0 0 0.9470 2.1615 -1.9949 C 0 0 0 0 0 0 1.2799 1.8307 -3.3213 C 0 0 0 0 0 0 2.3015 0.8965 -3.5764 C 0 0 0 0 0 0 2.9852 0.2943 -2.5018 C 0 0 0 0 0 0 2.6470 0.6156 -1.1712 C 0 0 0 0 0 0 3.5141 -0.1525 0.1140 Cl 0 0 0 0 0 0 -1.3715 -6.7706 -0.1237 H 0 0 0 0 0 0 -1.7257 -7.2418 1.5395 H 0 0 0 0 0 0 -2.8711 -6.2464 0.6400 H 0 0 0 0 0 0 -0.0578 -5.3755 1.4945 H 0 0 0 0 0 0 -1.5640 -4.8514 2.2616 H 0 0 0 0 0 0 -1.6698 -2.0931 -1.1797 H 0 0 0 0 0 0 -0.8897 0.2081 -0.8040 H 0 0 0 0 0 0 1.0034 -1.0303 2.8698 H 0 0 0 0 0 0 0.2422 -3.3207 2.5025 H 0 0 0 0 0 0 -2.5403 2.4142 4.4142 H 0 0 0 0 0 0 -1.9162 3.0301 2.9013 H 0 0 0 0 0 0 -2.5108 2.0568 0.9893 H 0 0 0 0 0 0 -4.9409 -0.7053 1.7148 H 0 0 0 0 0 0 -6.1879 -1.7940 -0.0855 H 0 0 0 0 0 0 -5.8646 -1.0820 -2.4528 H 0 0 0 0 0 0 -4.2650 0.7349 -2.9883 H 0 0 0 0 0 0 0.1489 2.8682 -1.8032 H 0 0 0 0 0 0 0.7322 2.2907 -4.1321 H 0 0 0 0 0 0 2.5535 0.6399 -4.5946 H 0 0 0 0 0 0 3.7681 -0.4229 -2.6956 H 0 0 0 0 0 0 -2.5468 2.4374 -2.5660 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 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 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 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 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 2 0 0 0 26 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 M CHG 1 55 -1 M END > ZINC03277442 > 11.742 > 0.000135652 > 1 $$$$ ZINC03277570 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.8406 1.2993 -3.4423 C 0 0 0 0 0 0 -1.4719 1.9915 -3.3809 C 0 0 0 0 0 0 -1.4374 3.0363 -2.2521 C 0 0 0 0 0 0 -0.3373 0.9467 -3.2879 C 0 0 0 0 0 0 0.9891 1.5277 -3.1112 N 0 0 0 0 0 0 1.8197 2.0329 -4.0491 C 0 0 0 0 0 0 2.9855 2.4483 -3.5458 N 0 0 0 0 0 0 2.9148 2.2181 -2.1927 N 0 0 0 0 0 0 1.7164 1.6725 -1.9842 C 0 0 0 0 0 0 1.1176 1.1676 -0.4014 S 0 0 0 0 0 0 2.5439 1.6681 0.6269 C 0 0 0 0 0 0 2.3734 1.4116 2.1244 C 0 0 0 0 0 0 3.3556 1.4935 2.8568 O 0 0 0 0 0 0 1.1324 1.1038 2.5414 N 0 0 0 0 0 0 0.6475 0.8173 3.8463 C 0 0 0 0 0 0 -0.6333 0.2352 3.9436 C 0 0 0 0 0 0 -1.1935 -0.0670 5.1999 C 0 0 0 0 0 0 -0.4798 0.2161 6.3898 C 0 0 0 0 0 0 0.7945 0.8058 6.2892 C 0 0 0 0 0 0 1.3572 1.1086 5.0348 C 0 0 0 0 0 0 -0.9477 -0.0427 7.6592 O 0 0 0 0 0 0 -2.2257 -0.6512 7.7996 C 0 0 0 0 0 0 -2.6056 -0.8648 9.2543 C 0 0 0 0 0 0 -2.0714 -0.0376 10.2658 C 0 0 0 0 0 0 -2.4436 -0.2303 11.6107 C 0 0 0 0 0 0 -3.3567 -1.2473 11.9504 C 0 0 0 0 0 0 -3.8989 -2.0699 10.9441 C 0 0 0 0 0 0 -3.5263 -1.8770 9.5991 C 0 0 0 0 0 0 1.5256 2.0942 -5.4727 C 0 0 0 0 0 0 1.9690 1.0565 -6.3194 C 0 0 0 0 0 0 1.6952 1.1039 -7.7008 C 0 0 0 0 0 0 0.9811 2.1926 -8.2386 C 0 0 0 0 0 0 0.5449 3.2339 -7.3956 C 0 0 0 0 0 0 0.8183 3.1888 -6.0147 C 0 0 0 0 0 0 0.3876 4.1952 -5.2169 F 0 0 0 0 0 0 -3.0480 0.7433 -2.5273 H 0 0 0 0 0 0 -3.6434 2.0250 -3.5775 H 0 0 0 0 0 0 -2.8921 0.5987 -4.2765 H 0 0 0 0 0 0 -1.3516 2.5340 -4.3186 H 0 0 0 0 0 0 -1.5184 2.5677 -1.2710 H 0 0 0 0 0 0 -0.5178 3.6223 -2.2707 H 0 0 0 0 0 0 -2.2620 3.7433 -2.3485 H 0 0 0 0 0 0 -0.3226 0.3312 -4.1884 H 0 0 0 0 0 0 -0.5293 0.2577 -2.4652 H 0 0 0 0 0 0 3.4343 1.1375 0.2871 H 0 0 0 0 0 0 2.7344 2.7328 0.4874 H 0 0 0 0 0 0 0.4661 1.0230 1.7873 H 0 0 0 0 0 0 -1.1996 0.0088 3.0522 H 0 0 0 0 0 0 -2.1743 -0.5156 5.2222 H 0 0 0 0 0 0 1.3488 1.0310 7.1885 H 0 0 0 0 0 0 2.3327 1.5701 5.0150 H 0 0 0 0 0 0 -2.9925 -0.0234 7.3433 H 0 0 0 0 0 0 -2.2305 -1.6170 7.2915 H 0 0 0 0 0 0 -1.3721 0.7461 10.0112 H 0 0 0 0 0 0 -2.0279 0.4032 12.3809 H 0 0 0 0 0 0 -3.6416 -1.3950 12.9821 H 0 0 0 0 0 0 -4.6011 -2.8487 11.2041 H 0 0 0 0 0 0 -3.9482 -2.5101 8.8322 H 0 0 0 0 0 0 2.5256 0.2276 -5.9058 H 0 0 0 0 0 0 2.0379 0.3087 -8.3481 H 0 0 0 0 0 0 0.7727 2.2331 -9.2983 H 0 0 0 0 0 0 0.0016 4.0731 -7.8045 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 9 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 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 M END > ZINC03277570 > 14.2791 > 0.000128083 > 1 $$$$ ZINC03277779 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.6563 6.3117 -2.9300 C 0 0 0 0 0 0 -3.8918 6.7057 -1.8005 O 0 0 0 0 0 0 -3.1609 5.7393 -1.1444 C 0 0 0 0 0 0 -2.3836 6.1601 -0.0470 C 0 0 0 0 0 0 -1.6047 5.2389 0.6806 C 0 0 0 0 0 0 -1.5960 3.8753 0.3249 C 0 0 0 0 0 0 -2.3656 3.4501 -0.7754 C 0 0 0 0 0 0 -3.1435 4.3691 -1.5063 C 0 0 0 0 0 0 -0.7940 2.9197 1.0905 C 0 0 0 0 0 0 -1.2077 1.7237 1.7520 C 0 0 0 0 0 0 -0.0446 1.2665 2.3148 C 0 0 0 0 0 0 0.9750 2.1371 1.9880 N 0 0 0 0 0 0 0.4999 3.1536 1.2322 N 0 0 0 0 0 0 2.3500 2.0665 2.3445 C 0 0 0 0 0 0 2.7984 1.1344 3.3099 C 0 0 0 0 0 0 4.1613 1.0633 3.6572 C 0 0 0 0 0 0 5.0933 1.9229 3.0461 C 0 0 0 0 0 0 4.6592 2.8563 2.0860 C 0 0 0 0 0 0 3.2956 2.9276 1.7379 C 0 0 0 0 0 0 -2.6141 1.1560 1.8420 C 0 0 0 0 0 0 -2.8305 -0.1499 1.1700 N 0 0 0 0 0 0 -3.5378 -0.0491 -0.1233 C 0 0 0 0 0 0 -2.7067 -0.2914 -1.3850 C 0 0 0 0 0 0 -1.3014 -0.1258 -1.3993 C 0 0 0 0 0 0 -0.5722 -0.3288 -2.5868 C 0 0 0 0 0 0 -1.2389 -0.6960 -3.7698 C 0 0 0 0 0 0 -2.6362 -0.8600 -3.7646 C 0 0 0 0 0 0 -3.3671 -0.6562 -2.5777 C 0 0 0 0 0 0 -0.5401 -0.8860 -4.9141 F 0 0 0 0 0 0 -2.3347 -1.3593 1.5625 C 0 0 0 0 0 0 -2.4749 -2.3704 0.8700 O 0 0 0 0 0 0 -1.7015 -1.3765 2.8677 C 0 0 0 0 0 0 -0.7660 -2.2895 3.1775 C 0 0 0 0 0 0 -0.0366 -2.2870 4.5246 C 0 0 0 0 0 0 0.4829 -1.1924 4.8344 O 0 0 0 0 0 0 -4.0225 5.8963 -3.7148 H 0 0 0 0 0 0 -5.4214 5.5831 -2.6586 H 0 0 0 0 0 0 -5.1633 7.1835 -3.3430 H 0 0 0 0 0 0 -2.3818 7.2017 0.2375 H 0 0 0 0 0 0 -1.0070 5.5726 1.5168 H 0 0 0 0 0 0 -2.3439 2.4136 -1.0706 H 0 0 0 0 0 0 -3.7116 3.9951 -2.3436 H 0 0 0 0 0 0 0.1470 0.4004 2.9296 H 0 0 0 0 0 0 2.1105 0.4623 3.8041 H 0 0 0 0 0 0 4.4817 0.3428 4.3962 H 0 0 0 0 0 0 6.1377 1.8643 3.3149 H 0 0 0 0 0 0 5.3697 3.5180 1.6138 H 0 0 0 0 0 0 2.9762 3.6462 0.9976 H 0 0 0 0 0 0 -2.9139 1.0663 2.8856 H 0 0 0 0 0 0 -3.3261 1.8925 1.4729 H 0 0 0 0 0 0 -4.3434 -0.7859 -0.1095 H 0 0 0 0 0 0 -4.0448 0.9072 -0.2426 H 0 0 0 0 0 0 -0.7659 0.1536 -0.5036 H 0 0 0 0 0 0 0.5006 -0.2054 -2.5888 H 0 0 0 0 0 0 -3.1432 -1.1449 -4.6738 H 0 0 0 0 0 0 -4.4391 -0.7874 -2.5847 H 0 0 0 0 0 0 -1.9477 -0.6586 3.6334 H 0 0 0 0 0 0 -0.4828 -3.0535 2.4698 H 0 0 0 0 0 0 -0.0787 -3.3473 5.1781 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 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 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 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 30 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 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03277779 > -17.0644 > 8.10026e-05 > 1 $$$$ ZINC03279030 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.2512 -2.3703 0.1186 C 0 0 0 0 0 0 4.1046 -3.3184 -0.1661 C 0 0 0 0 0 0 3.6187 -4.1728 0.8474 C 0 0 0 0 0 0 2.5465 -5.0471 0.5783 C 0 0 0 0 0 0 1.9622 -5.0602 -0.7024 C 0 0 0 0 0 0 2.4451 -4.2142 -1.7198 C 0 0 0 0 0 0 3.5208 -3.3450 -1.4507 C 0 0 0 0 0 0 0.5770 -6.1524 -1.0253 S 0 0 0 0 0 0 0.8711 -7.4737 -0.4500 O 0 0 0 0 0 0 0.1391 -6.0065 -2.4215 O 0 0 0 0 0 0 -0.7166 -5.4982 -0.0565 N 0 0 0 0 0 0 -1.6279 -6.4804 0.5182 C 0 0 0 0 0 0 -0.9027 -4.1841 0.1961 C 0 0 0 0 0 0 -0.7875 -3.2327 -0.8390 C 0 0 0 0 0 0 -0.9536 -1.8621 -0.5694 C 0 0 0 0 0 0 -1.2442 -1.4117 0.7319 C 0 0 0 0 0 0 -1.3884 -2.3658 1.7677 C 0 0 0 0 0 0 -1.2194 -3.7378 1.4987 C 0 0 0 0 0 0 -1.3559 -0.0517 0.9059 O 0 0 0 0 0 0 -1.7838 0.4393 2.1731 C 0 0 0 0 0 0 -1.7641 1.9676 2.1468 C 0 0 0 0 0 0 -2.5718 2.6031 2.8225 O 0 0 0 0 0 0 -0.8025 2.5227 1.3927 N 0 0 0 0 0 0 -0.5312 3.8968 1.1671 C 0 0 0 0 0 0 -1.5793 4.8398 1.0508 C 0 0 0 0 0 0 -1.2982 6.1881 0.7640 C 0 0 0 0 0 0 0.0322 6.6055 0.5830 C 0 0 0 0 0 0 1.0812 5.6742 0.6943 C 0 0 0 0 0 0 0.8124 4.3186 0.9855 C 0 0 0 0 0 0 1.9878 3.3575 1.1477 C 0 0 0 0 0 0 1.9709 2.1708 0.1960 C 0 0 0 0 0 0 2.0947 0.8585 0.7009 C 0 0 0 0 0 0 2.0669 -0.2421 -0.1761 C 0 0 0 0 0 0 1.9194 -0.0370 -1.5610 C 0 0 0 0 0 0 1.7980 1.2703 -2.0693 C 0 0 0 0 0 0 1.8248 2.3724 -1.1929 C 0 0 0 0 0 0 6.1802 -2.7684 -0.2904 H 0 0 0 0 0 0 5.0651 -1.3961 -0.3354 H 0 0 0 0 0 0 5.3847 -2.2203 1.1902 H 0 0 0 0 0 0 4.0640 -4.1631 1.8320 H 0 0 0 0 0 0 2.1617 -5.7066 1.3426 H 0 0 0 0 0 0 1.9876 -4.2378 -2.6983 H 0 0 0 0 0 0 3.8919 -2.6955 -2.2309 H 0 0 0 0 0 0 -1.7827 -7.3026 -0.1823 H 0 0 0 0 0 0 -1.2080 -6.8972 1.4338 H 0 0 0 0 0 0 -2.6066 -6.0532 0.7387 H 0 0 0 0 0 0 -0.5731 -3.5461 -1.8505 H 0 0 0 0 0 0 -0.8513 -1.1441 -1.3700 H 0 0 0 0 0 0 -1.6188 -2.0739 2.7804 H 0 0 0 0 0 0 -1.3162 -4.4445 2.3095 H 0 0 0 0 0 0 -2.7920 0.0889 2.3999 H 0 0 0 0 0 0 -1.1129 0.1116 2.9681 H 0 0 0 0 0 0 -0.1792 1.8649 0.9416 H 0 0 0 0 0 0 -2.6096 4.5366 1.1709 H 0 0 0 0 0 0 -2.1067 6.8994 0.6791 H 0 0 0 0 0 0 0.2478 7.6411 0.3622 H 0 0 0 0 0 0 2.0986 6.0120 0.5611 H 0 0 0 0 0 0 2.9292 3.8892 1.0055 H 0 0 0 0 0 0 1.9940 3.0072 2.1806 H 0 0 0 0 0 0 2.2072 0.6862 1.7618 H 0 0 0 0 0 0 2.1497 -1.2468 0.2138 H 0 0 0 0 0 0 1.8927 -0.8837 -2.2315 H 0 0 0 0 0 0 1.6805 1.4288 -3.1317 H 0 0 0 0 0 0 1.7242 3.3735 -1.5885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 13 1 0 0 0 12 44 1 0 0 0 12 45 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 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 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03279030 > 6.51415 > 8.55074e-05 > 1 $$$$ ZINC03279126 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 7.3213 -3.6399 1.7855 C 0 0 0 0 0 0 7.0376 -3.0277 0.4320 C 0 0 0 0 0 0 7.9150 -3.1977 -0.6481 C 0 0 0 0 0 0 7.5461 -2.5795 -1.8516 C 0 0 0 0 0 0 6.4188 -1.8628 -1.9578 N 0 0 0 0 0 0 5.6666 -1.7709 -0.8702 C 0 0 0 0 0 0 5.9103 -2.3093 0.3200 N 0 0 0 0 0 0 4.1789 -0.8102 -1.0567 S 0 0 0 0 0 0 3.4419 -0.9351 0.5969 C 0 0 0 0 0 0 2.1342 -0.1662 0.6331 C 0 0 0 0 0 0 0.9042 -0.8501 0.5496 C 0 0 0 0 0 0 -0.3076 -0.1326 0.5814 C 0 0 0 0 0 0 -0.3040 1.2758 0.6798 C 0 0 0 0 0 0 0.9325 1.9568 0.7759 C 0 0 0 0 0 0 2.1442 1.2388 0.7475 C 0 0 0 0 0 0 -1.6056 2.0224 0.7171 C 0 0 0 0 0 0 -2.6152 1.5348 1.2247 O 0 0 0 0 0 0 -1.6090 3.2126 0.1033 N 0 0 0 0 0 0 -2.7722 3.9711 0.0229 N 0 0 0 0 0 0 -2.7457 5.3483 -0.1490 C 0 0 0 0 0 0 -3.7902 6.2161 -0.1102 C 0 0 0 0 0 0 -3.6138 7.6749 -0.2992 C 0 0 0 0 0 0 -2.3479 8.3075 -0.2076 C 0 0 0 0 0 0 -2.2179 9.6938 -0.4147 C 0 0 0 0 0 0 -3.3501 10.4692 -0.7177 C 0 0 0 0 0 0 -4.6116 9.8537 -0.8047 C 0 0 0 0 0 0 -4.7449 8.4624 -0.5912 C 0 0 0 0 0 0 -6.0918 7.8063 -0.6743 C 0 0 0 0 0 0 -7.0380 8.4543 -1.1309 O 0 0 0 0 0 0 -6.2151 6.5486 -0.1733 N 0 0 0 0 0 0 -5.1645 5.7489 0.1873 C 0 0 0 0 0 0 -5.3710 4.6566 0.7292 O 0 0 0 0 0 0 -7.5715 5.9517 -0.1590 C 0 0 0 0 0 0 -7.8549 5.0901 -1.3827 C 0 0 0 0 0 0 -8.2885 5.6885 -2.5846 C 0 0 0 0 0 0 -8.5357 4.8958 -3.7222 C 0 0 0 0 0 0 -8.3491 3.5013 -3.6637 C 0 0 0 0 0 0 -7.9156 2.9000 -2.4664 C 0 0 0 0 0 0 -7.6696 3.6924 -1.3286 C 0 0 0 0 0 0 8.4057 -2.6815 -3.0916 C 0 0 0 0 0 0 7.9096 -2.9512 2.3914 H 0 0 0 0 0 0 6.3929 -3.8566 2.3148 H 0 0 0 0 0 0 7.8767 -4.5716 1.6804 H 0 0 0 0 0 0 8.8258 -3.7721 -0.5590 H 0 0 0 0 0 0 4.1320 -0.5304 1.3379 H 0 0 0 0 0 0 3.2756 -1.9840 0.8448 H 0 0 0 0 0 0 0.8843 -1.9268 0.4605 H 0 0 0 0 0 0 -1.2475 -0.6644 0.5236 H 0 0 0 0 0 0 0.9642 3.0312 0.8817 H 0 0 0 0 0 0 3.0850 1.7668 0.8121 H 0 0 0 0 0 0 -0.7997 3.5576 -0.3890 H 0 0 0 0 0 0 -3.6126 3.5263 0.4008 H 0 0 0 0 0 0 -1.7527 5.7024 -0.3752 H 0 0 0 0 0 0 -1.4562 7.7503 0.0348 H 0 0 0 0 0 0 -1.2473 10.1633 -0.3403 H 0 0 0 0 0 0 -3.2532 11.5336 -0.8796 H 0 0 0 0 0 0 -5.4813 10.4544 -1.0346 H 0 0 0 0 0 0 -7.7204 5.3515 0.7407 H 0 0 0 0 0 0 -8.3552 6.7078 -0.0811 H 0 0 0 0 0 0 -8.4342 6.7583 -2.6383 H 0 0 0 0 0 0 -8.8688 5.3587 -4.6397 H 0 0 0 0 0 0 -8.5382 2.8930 -4.5362 H 0 0 0 0 0 0 -7.7696 1.8305 -2.4194 H 0 0 0 0 0 0 -7.3308 3.2235 -0.4151 H 0 0 0 0 0 0 9.1365 -1.8733 -3.1073 H 0 0 0 0 0 0 8.9373 -3.6324 -3.1179 H 0 0 0 0 0 0 7.7949 -2.6092 -3.9920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 40 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 10 1 0 0 0 9 45 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 49 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 31 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 54 1 0 0 0 24 25 1 0 0 0 24 55 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 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC03279126 > -64.3175 > 9.14369e-05 > 1 $$$$ ZINC03279191 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 5.2945 -6.1634 14.4611 C 0 0 0 0 0 0 4.3296 -6.3018 13.3014 C 0 0 0 0 0 0 2.9880 -5.8875 13.4459 C 0 0 0 0 0 0 2.0882 -6.0219 12.3697 C 0 0 0 0 0 0 2.5349 -6.5693 11.1516 C 0 0 0 0 0 0 3.8700 -6.9925 11.0030 C 0 0 0 0 0 0 4.7685 -6.8574 12.0802 C 0 0 0 0 0 0 1.3957 -6.7225 9.7761 S 0 0 0 0 0 0 0.0260 -6.7892 10.3063 O 0 0 0 0 0 0 1.9004 -7.7576 8.8623 O 0 0 0 0 0 0 1.5621 -5.2002 8.9736 N 0 0 1 0 0 0 0.9538 -4.0264 9.6177 C 0 0 0 0 0 0 2.8280 -4.9410 8.2700 C 0 0 0 0 0 0 2.6895 -3.9630 7.1160 C 0 0 0 0 0 0 3.4841 -2.7996 7.0631 C 0 0 0 0 0 0 3.3462 -1.8988 5.9888 C 0 0 0 0 0 0 2.4091 -2.1445 4.9614 C 0 0 0 0 0 0 1.6279 -3.3234 5.0097 C 0 0 0 0 0 0 1.7648 -4.2232 6.0846 C 0 0 0 0 0 0 2.2863 -1.1765 3.8197 C 0 0 0 0 0 0 3.2428 -0.4987 3.4435 O 0 0 0 0 0 0 1.0629 -1.0494 3.2931 N 0 0 0 0 0 0 0.8223 -0.1472 2.2601 N 0 0 0 0 0 0 -0.4225 0.0615 1.6798 C 0 0 0 0 0 0 -1.5349 -0.6128 2.0531 C 0 0 0 0 0 0 -2.8870 -0.5278 1.4743 C 0 0 0 0 0 0 -3.9970 -0.5318 2.3460 C 0 0 0 0 0 0 -5.3082 -0.4389 1.8399 C 0 0 0 0 0 0 -5.5221 -0.3423 0.4522 C 0 0 0 0 0 0 -4.4229 -0.3413 -0.4266 C 0 0 0 0 0 0 -3.1127 -0.4334 0.0821 C 0 0 0 0 0 0 -0.3975 1.1220 0.5803 C 0 0 0 0 0 0 0.6578 2.2038 0.7573 C 0 0 0 0 0 0 0.4761 3.2153 1.7237 C 0 0 0 0 0 0 1.4601 4.2064 1.9038 C 0 0 0 0 0 0 2.6289 4.1898 1.1185 C 0 0 0 0 0 0 2.8130 3.1820 0.1522 C 0 0 0 0 0 0 1.8292 2.1908 -0.0293 C 0 0 0 0 0 0 5.2752 -7.0637 15.0760 H 0 0 0 0 0 0 6.3143 -6.0129 14.1053 H 0 0 0 0 0 0 5.0301 -5.3128 15.0901 H 0 0 0 0 0 0 2.6426 -5.4704 14.3813 H 0 0 0 0 0 0 1.0577 -5.7125 12.4695 H 0 0 0 0 0 0 4.1940 -7.4219 10.0660 H 0 0 0 0 0 0 5.7918 -7.1863 11.9662 H 0 0 0 0 0 0 -0.0549 -4.2618 9.9591 H 0 0 0 0 0 0 1.5450 -3.7120 10.4777 H 0 0 0 0 0 0 0.8760 -3.1912 8.9216 H 0 0 0 0 0 0 3.2127 -5.8734 7.8545 H 0 0 0 0 0 0 3.5748 -4.5929 8.9846 H 0 0 0 0 0 0 4.2035 -2.5912 7.8417 H 0 0 0 0 0 0 3.9628 -1.0110 5.9506 H 0 0 0 0 0 0 0.9263 -3.5566 4.2221 H 0 0 0 0 0 0 1.1612 -5.1199 6.1213 H 0 0 0 0 0 0 0.2707 -1.5643 3.6407 H 0 0 0 0 0 0 1.6099 0.4433 1.9981 H 0 0 0 0 0 0 -1.4611 -1.3322 2.8532 H 0 0 0 0 0 0 -3.8465 -0.5989 3.4138 H 0 0 0 0 0 0 -6.1498 -0.4399 2.5172 H 0 0 0 0 0 0 -6.5275 -0.2715 0.0625 H 0 0 0 0 0 0 -4.5840 -0.2735 -1.4928 H 0 0 0 0 0 0 -2.2847 -0.4505 -0.6099 H 0 0 0 0 0 0 -1.3628 1.6284 0.5430 H 0 0 0 0 0 0 -0.2650 0.6319 -0.3847 H 0 0 0 0 0 0 -0.4160 3.2277 2.3335 H 0 0 0 0 0 0 1.3193 4.9779 2.6468 H 0 0 0 0 0 0 3.3850 4.9488 1.2584 H 0 0 0 0 0 0 3.7107 3.1681 -0.4488 H 0 0 0 0 0 0 1.9813 1.4191 -0.7705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 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 32 1 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC03279191 > 12.3801 > 7.30667e-05 > 1 > 11_S_8_13_12 $$$$ ZINC03279586 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.8155 -2.8398 -8.4370 C 0 0 0 0 0 0 0.5632 -3.6536 -8.1630 C 0 0 0 0 0 0 -0.6177 -3.3121 -8.8577 C 0 0 0 0 0 0 -1.7950 -4.0674 -8.6898 C 0 0 0 0 0 0 -1.8086 -5.1851 -7.8313 C 0 0 0 0 0 0 -0.6324 -5.5223 -7.1339 C 0 0 0 0 0 0 0.5420 -4.7551 -7.2643 C 0 0 0 0 0 0 1.6565 -5.2124 -6.5190 N 0 0 0 0 0 0 2.4101 -4.5162 -5.6542 C 0 0 0 0 0 0 2.3775 -3.2951 -5.5184 O 0 0 0 0 0 0 3.3423 -5.3436 -4.7749 C 0 0 0 0 0 0 2.5819 -5.7140 -3.1679 S 0 0 0 0 0 0 2.7225 -4.0966 -2.4881 C 0 0 0 0 0 0 3.8994 -3.4969 -2.2907 N 0 0 0 0 0 0 3.6017 -2.2697 -1.7479 N 0 0 0 0 0 0 2.2692 -2.2346 -1.6622 C 0 0 0 0 0 0 1.6627 -3.3673 -2.0844 N 0 0 0 0 0 0 0.2467 -3.7193 -2.0921 C 0 0 0 0 0 0 -0.4470 -3.4191 -3.4320 C 0 0 0 0 0 0 -1.9439 -3.6628 -3.3728 C 0 0 0 0 0 0 -2.5197 -4.7184 -4.1093 C 0 0 0 0 0 0 -3.9110 -4.9234 -4.0909 C 0 0 0 0 0 0 -4.7373 -4.0827 -3.3214 C 0 0 0 0 0 0 -4.1686 -3.0322 -2.5749 C 0 0 0 0 0 0 -2.7757 -2.8202 -2.6045 C 0 0 0 0 0 0 1.5287 -1.0449 -1.1263 C 0 0 0 0 0 0 0.7321 -0.3191 -2.1654 C 0 0 0 0 0 0 -0.5549 0.1451 -2.0608 C 0 0 0 0 0 0 -1.0322 0.7496 -3.2603 C 0 0 0 0 0 0 -0.0946 0.7571 -4.2583 C 0 0 0 0 0 0 1.4004 0.0302 -3.7425 S 0 0 0 0 0 0 -3.0541 -6.0086 -7.6540 C 0 0 0 0 0 0 -3.0250 -6.9668 -6.8481 O 0 0 0 0 0 0 2.7125 -3.4532 -8.3627 H 0 0 0 0 0 0 1.7899 -2.4159 -9.4405 H 0 0 0 0 0 0 1.8920 -2.0184 -7.7247 H 0 0 0 0 0 0 -0.6291 -2.4721 -9.5352 H 0 0 0 0 0 0 -2.6986 -3.8068 -9.2229 H 0 0 0 0 0 0 -0.6603 -6.3816 -6.4792 H 0 0 0 0 0 0 1.7068 -6.2136 -6.4201 H 0 0 0 0 0 0 4.2797 -4.8050 -4.6325 H 0 0 0 0 0 0 3.5932 -6.2803 -5.2718 H 0 0 0 0 0 0 0.1456 -4.7785 -1.8530 H 0 0 0 0 0 0 -0.2478 -3.1808 -1.2853 H 0 0 0 0 0 0 -0.2836 -2.3876 -3.7391 H 0 0 0 0 0 0 -0.0195 -4.0345 -4.2224 H 0 0 0 0 0 0 -1.9132 -5.3723 -4.7188 H 0 0 0 0 0 0 -4.3329 -5.7200 -4.6917 H 0 0 0 0 0 0 -5.8053 -4.2414 -3.3209 H 0 0 0 0 0 0 -4.8037 -2.3817 -1.9931 H 0 0 0 0 0 0 -2.3492 -2.0024 -2.0460 H 0 0 0 0 0 0 2.2515 -0.3574 -0.6864 H 0 0 0 0 0 0 0.8852 -1.3705 -0.3097 H 0 0 0 0 0 0 -1.1761 0.0531 -1.1819 H 0 0 0 0 0 0 -2.0357 1.1402 -3.3522 H 0 0 0 0 0 0 -0.1893 1.1262 -5.2697 H 0 0 0 0 0 0 -4.0738 -5.7123 -8.3152 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 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 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 26 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 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 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 2 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 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03279586 > -18.7613 > 0.000115631 > 1 $$$$ ZINC03286552 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 9.8908 -8.5883 -3.5061 C 0 0 0 0 0 0 8.5464 -8.7697 -2.8776 C 0 0 0 0 0 0 7.6706 -7.8487 -2.3814 C 0 0 0 0 0 0 6.5237 -8.5351 -1.8864 C 0 0 0 0 0 0 6.7296 -9.8794 -2.0983 C 0 0 0 0 0 0 7.9745 -10.0207 -2.7058 N 0 0 0 0 0 0 8.5750 -11.2372 -3.0918 C 0 0 0 0 0 0 8.4140 -11.7138 -4.4080 C 0 0 0 0 0 0 9.0142 -12.9291 -4.7929 C 0 0 0 0 0 0 9.7738 -13.6655 -3.8618 C 0 0 0 0 0 0 9.9337 -13.1878 -2.5455 C 0 0 0 0 0 0 9.3339 -11.9727 -2.1596 C 0 0 0 0 0 0 5.8626 -11.0673 -1.7847 C 0 0 0 0 0 0 5.3026 -7.9734 -1.2490 C 0 0 0 0 0 0 4.3769 -8.6728 -0.8301 O 0 0 0 0 0 0 5.2565 -6.4489 -1.1214 C 0 0 0 0 0 0 4.0093 -6.0315 -0.5856 O 0 0 0 0 0 0 3.8378 -4.7491 -0.2772 C 0 0 0 0 0 0 4.7086 -3.8808 -0.3620 O 0 0 0 0 0 0 2.4176 -4.5105 0.2666 C 0 0 1 0 0 0 1.6960 -5.0903 -0.3124 H 0 0 0 0 0 0 2.3803 -4.9555 1.7453 C 0 0 0 0 0 0 1.1391 -4.5956 2.5070 C 0 0 0 0 0 0 1.0915 -3.7882 3.5913 C 0 0 0 0 0 0 -0.2157 -3.6634 4.0161 N 0 0 0 0 0 0 -0.4839 -3.1078 4.8164 H 0 0 0 0 0 0 -1.0826 -4.3872 3.2248 C 0 0 0 0 0 0 -0.2405 -5.0002 2.2476 C 0 0 0 0 0 0 -0.8716 -5.8214 1.2831 C 0 0 0 0 0 0 -2.2678 -6.0195 1.2905 C 0 0 0 0 0 0 -3.0696 -5.3990 2.2684 C 0 0 0 0 0 0 -2.4754 -4.5772 3.2437 C 0 0 0 0 0 0 2.0768 -3.0915 0.1796 N 0 0 0 0 0 0 1.7064 -2.4728 -0.9460 C 0 0 0 0 0 0 1.5448 -3.0595 -2.0139 O 0 0 0 0 0 0 1.4183 -1.0058 -0.8090 C 0 0 0 0 0 0 0.3956 -0.4169 -1.5852 C 0 0 0 0 0 0 0.1210 0.9613 -1.4779 C 0 0 0 0 0 0 0.8751 1.7634 -0.6016 C 0 0 0 0 0 0 1.9076 1.1890 0.1630 C 0 0 0 0 0 0 2.1832 -0.1894 0.0578 C 0 0 0 0 0 0 0.6119 3.0868 -0.4975 F 0 0 0 0 0 0 10.6567 -9.1306 -2.9511 H 0 0 0 0 0 0 9.8929 -8.9546 -4.5329 H 0 0 0 0 0 0 10.1743 -7.5360 -3.5258 H 0 0 0 0 0 0 7.8435 -6.7820 -2.3758 H 0 0 0 0 0 0 7.8290 -11.1453 -5.1164 H 0 0 0 0 0 0 8.8905 -13.2958 -5.8016 H 0 0 0 0 0 0 10.2334 -14.5980 -4.1573 H 0 0 0 0 0 0 10.5151 -13.7529 -1.8315 H 0 0 0 0 0 0 9.4516 -11.6014 -1.1519 H 0 0 0 0 0 0 4.8805 -10.9569 -2.2448 H 0 0 0 0 0 0 6.2805 -12.0082 -2.1402 H 0 0 0 0 0 0 5.7147 -11.1592 -0.7086 H 0 0 0 0 0 0 5.4060 -5.9986 -2.1034 H 0 0 0 0 0 0 6.0745 -6.1270 -0.4755 H 0 0 0 0 0 0 2.4942 -6.0393 1.8001 H 0 0 0 0 0 0 3.2353 -4.5393 2.2812 H 0 0 0 0 0 0 1.9546 -3.3179 4.0416 H 0 0 0 0 0 0 -0.2724 -6.3056 0.5265 H 0 0 0 0 0 0 -2.7239 -6.6507 0.5413 H 0 0 0 0 0 0 -4.1386 -5.5537 2.2696 H 0 0 0 0 0 0 -3.0854 -4.0994 3.9955 H 0 0 0 0 0 0 2.1403 -2.5403 1.0183 H 0 0 0 0 0 0 -0.1816 -1.0282 -2.2653 H 0 0 0 0 0 0 -0.6651 1.4067 -2.0693 H 0 0 0 0 0 0 2.4908 1.8127 0.8241 H 0 0 0 0 0 0 2.9941 -0.6090 0.6354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 13 54 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 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 20 33 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 59 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 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC03286552 > 20_R_33_18_22_21 > -4.727 > 8.59825e-05 > 1 > 20_R_33_18_22_21 $$$$ ZINC03287704 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.2187 0.5855 2.1234 C 0 0 0 0 0 0 -1.1042 1.2647 3.0015 O 0 0 0 0 0 0 -2.4426 0.9417 2.9529 C 0 0 0 0 0 0 -2.9973 -0.0340 2.0872 C 0 0 0 0 0 0 -4.3804 -0.3006 2.1050 C 0 0 0 0 0 0 -5.2272 0.4012 2.9853 C 0 0 0 0 0 0 -6.6118 0.1377 3.0069 C 0 0 0 0 0 0 -7.4793 0.8303 3.8852 C 0 0 0 0 0 0 -6.9120 1.8032 4.7430 C 0 0 0 0 0 0 -5.5302 2.0755 4.7305 C 0 0 0 0 0 0 -4.6821 1.3757 3.8516 C 0 0 0 0 0 0 -3.2975 1.6389 3.8300 C 0 0 0 0 0 0 -8.9353 0.5507 3.8996 C 0 0 0 0 0 0 -9.8796 1.5025 4.3119 C 0 0 0 0 0 0 -11.2579 1.1849 4.3255 C 0 0 0 0 0 0 -11.6438 -0.1190 3.9004 C 0 0 0 0 0 0 -12.9907 -0.5699 3.8828 C 0 0 0 0 0 0 -13.3120 -1.8713 3.4559 C 0 0 0 0 0 0 -12.2943 -2.7457 3.0446 C 0 0 0 0 0 0 -10.9585 -2.3103 3.0688 C 0 0 0 0 0 0 -10.6145 -1.0121 3.4922 C 0 0 0 0 0 0 -9.3116 -0.6766 3.5009 N 0 0 0 0 0 0 -12.2066 2.2397 4.7971 C 0 0 0 0 0 0 -13.3683 2.3809 4.4188 O 0 0 0 0 0 0 -11.6309 3.0340 5.7114 O 0 0 0 0 0 0 -12.3544 4.1052 6.3063 C 0 0 0 0 0 0 -11.4726 4.7770 7.3642 C 0 0 0 0 0 0 -11.7793 5.8865 7.7912 O 0 0 0 0 0 0 -10.3975 4.0762 7.7635 N 0 0 0 0 0 0 -9.3601 4.3832 8.6807 C 0 0 0 0 0 0 -9.3131 5.5563 9.4712 C 0 0 0 0 0 0 -8.2411 5.7809 10.3639 C 0 0 0 0 0 0 -7.2164 4.8121 10.4539 C 0 0 0 0 0 0 -7.2593 3.6421 9.6722 C 0 0 0 0 0 0 -8.3341 3.4174 8.7794 C 0 0 0 0 0 0 -8.4481 2.2981 7.9781 O 0 0 0 0 0 0 -7.5083 1.2460 8.1527 C 0 0 0 0 0 0 -8.1907 7.0052 11.1895 N 0 3 0 0 0 0 -7.2330 7.1532 11.9424 O 0 0 0 0 0 0 -9.1048 7.8160 11.0870 O 0 5 0 0 0 0 -0.2126 -0.4883 2.3154 H 0 0 0 0 0 0 0.7953 0.9535 2.2797 H 0 0 0 0 0 0 -0.4770 0.7655 1.0789 H 0 0 0 0 0 0 -2.3834 -0.5934 1.3985 H 0 0 0 0 0 0 -4.7876 -1.0475 1.4392 H 0 0 0 0 0 0 -7.0218 -0.6074 2.3404 H 0 0 0 0 0 0 -7.5354 2.3473 5.4353 H 0 0 0 0 0 0 -5.1260 2.8223 5.3983 H 0 0 0 0 0 0 -2.8767 2.3831 4.4897 H 0 0 0 0 0 0 -9.5448 2.4894 4.5938 H 0 0 0 0 0 0 -13.8101 0.0593 4.1918 H 0 0 0 0 0 0 -14.3435 -2.1981 3.4437 H 0 0 0 0 0 0 -12.5353 -3.7465 2.7153 H 0 0 0 0 0 0 -10.1693 -2.9780 2.7604 H 0 0 0 0 0 0 -12.6388 4.8400 5.5511 H 0 0 0 0 0 0 -13.2658 3.7420 6.7845 H 0 0 0 0 0 0 -10.2885 3.1824 7.3028 H 0 0 0 0 0 0 -10.0923 6.3007 9.4113 H 0 0 0 0 0 0 -6.3874 4.9658 11.1302 H 0 0 0 0 0 0 -6.4519 2.9335 9.7765 H 0 0 0 0 0 0 -6.4984 1.5658 7.8922 H 0 0 0 0 0 0 -7.5158 0.8674 9.1757 H 0 0 0 0 0 0 -7.7692 0.4181 7.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 6 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 46 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 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 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 38 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC03287704 > -32.5159 > 7.2015e-05 > 1 $$$$ ZINC03288069 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 6.1411 5.8038 2.8398 C 0 0 0 0 0 0 4.6786 6.0222 2.6182 C 0 0 0 0 0 0 3.7632 5.1879 2.0200 C 0 0 0 0 0 0 2.4277 5.7548 2.0021 C 0 0 0 0 0 0 2.3594 6.9951 2.6228 C 0 0 0 0 0 0 3.9442 7.4870 3.1772 S 0 0 0 0 0 0 1.2444 7.7656 2.7784 N 0 0 0 0 0 0 1.0514 8.8884 3.4947 C 0 0 0 0 0 0 1.9041 9.4467 4.1821 O 0 0 0 0 0 0 -0.3590 9.4698 3.4325 C 0 0 0 0 0 0 -0.7436 9.5826 2.0696 O 0 0 0 0 0 0 -1.9946 9.9470 1.7605 C 0 0 0 0 0 0 -2.8809 10.1766 2.5847 O 0 0 0 0 0 0 -2.2098 10.0554 0.2364 C 0 0 0 0 0 0 -1.8591 8.7695 -0.5152 C 0 0 0 0 0 0 -2.3394 7.5073 -0.0932 C 0 0 0 0 0 0 -2.0073 6.3427 -0.8109 C 0 0 0 0 0 0 -1.1918 6.4274 -1.9552 C 0 0 0 0 0 0 -0.7086 7.6787 -2.3811 C 0 0 0 0 0 0 -1.0429 8.8443 -1.6653 C 0 0 0 0 0 0 -3.5722 10.6169 -0.1745 C 0 0 0 0 0 0 -4.7687 9.9051 0.0735 C 0 0 0 0 0 0 -6.0107 10.4363 -0.3244 C 0 0 0 0 0 0 -6.0679 11.6820 -0.9771 C 0 0 0 0 0 0 -4.8818 12.3960 -1.2313 C 0 0 0 0 0 0 -3.6395 11.8652 -0.8328 C 0 0 0 0 0 0 1.2241 5.1153 1.4302 C 0 0 0 0 0 0 0.0654 5.4305 1.7188 O 0 0 0 0 0 0 1.4853 4.1644 0.5191 O 0 0 0 0 0 0 0.4200 3.4282 -0.0554 C 0 0 0 0 0 0 4.1750 3.8273 1.4962 C 0 0 0 0 0 0 3.5830 2.6684 2.2869 C 0 0 0 0 0 0 3.0737 1.5340 1.6001 C 0 0 0 0 0 0 2.5135 0.4476 2.3101 C 0 0 0 0 0 0 2.4837 0.5272 3.7107 C 0 0 0 0 0 0 2.9841 1.6217 4.3840 C 0 0 0 0 0 0 3.5458 2.7130 3.7034 C 0 0 0 0 0 0 2.8336 1.4413 5.7203 O 0 0 0 0 0 0 2.2153 0.1893 5.8712 C 0 0 0 0 0 0 2.0022 -0.3750 4.6023 O 0 0 0 0 0 0 6.6701 5.7121 1.8912 H 0 0 0 0 0 0 6.5857 6.6358 3.3869 H 0 0 0 0 0 0 6.3163 4.8976 3.4202 H 0 0 0 0 0 0 0.4159 7.4242 2.3072 H 0 0 0 0 0 0 -1.0350 8.8113 3.9812 H 0 0 0 0 0 0 -0.3796 10.4488 3.9150 H 0 0 0 0 0 0 -1.4731 10.7943 -0.0783 H 0 0 0 0 0 0 -2.9671 7.4226 0.7823 H 0 0 0 0 0 0 -2.3808 5.3847 -0.4797 H 0 0 0 0 0 0 -0.9405 5.5352 -2.5096 H 0 0 0 0 0 0 -0.0863 7.7465 -3.2618 H 0 0 0 0 0 0 -0.6733 9.8001 -2.0082 H 0 0 0 0 0 0 -4.7408 8.9513 0.5788 H 0 0 0 0 0 0 -6.9199 9.8877 -0.1262 H 0 0 0 0 0 0 -7.0210 12.0897 -1.2814 H 0 0 0 0 0 0 -4.9250 13.3521 -1.7326 H 0 0 0 0 0 0 -2.7380 12.4242 -1.0369 H 0 0 0 0 0 0 -0.1523 2.9094 0.7149 H 0 0 0 0 0 0 -0.2527 4.0824 -0.6088 H 0 0 0 0 0 0 0.8145 2.6827 -0.7454 H 0 0 0 0 0 0 3.9250 3.7332 0.4397 H 0 0 0 0 0 0 5.2567 3.7023 1.5240 H 0 0 0 0 0 0 3.1068 1.4955 0.5210 H 0 0 0 0 0 0 2.1212 -0.4179 1.7973 H 0 0 0 0 0 0 3.9295 3.5600 4.2537 H 0 0 0 0 0 0 2.8571 -0.4665 6.4607 H 0 0 0 0 0 0 1.2597 0.3132 6.3822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 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 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 47 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 52 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 40 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03288069 > 45.3435 > 5.3811e-05 > 1 $$$$ ZINC03289159 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.5580 -11.9280 4.9648 C 0 0 0 0 0 0 -6.7166 -11.1663 3.9371 C 0 0 0 0 0 0 -6.4039 -9.8879 4.4610 O 0 0 0 0 0 0 -5.7163 -9.0061 3.7202 C 0 0 0 0 0 0 -5.3150 -9.2670 2.5859 O 0 0 0 0 0 0 -5.4661 -7.7373 4.3917 C 0 0 0 0 0 0 -4.5450 -6.7092 3.9839 C 0 0 0 0 0 0 -3.6371 -6.4920 2.9184 C 0 0 0 0 0 0 -2.8471 -5.3219 2.8465 C 0 0 0 0 0 0 -2.9730 -4.3266 3.8471 C 0 0 0 0 0 0 -3.8660 -4.5131 4.9192 C 0 0 0 0 0 0 -4.6256 -5.6918 4.9652 C 0 0 0 0 0 0 -5.5419 -6.0494 5.9250 O 0 0 0 0 0 0 -6.0522 -7.2682 5.5567 C 0 0 0 0 0 0 -7.0927 -7.7920 6.4374 C 0 0 0 0 0 0 -8.3646 -8.1375 5.9310 C 0 0 0 0 0 0 -9.3658 -8.6383 6.7863 C 0 0 0 0 0 0 -9.1045 -8.7897 8.1613 C 0 0 0 0 0 0 -7.8436 -8.4362 8.6783 C 0 0 0 0 0 0 -6.8450 -7.9368 7.8189 C 0 0 0 0 0 0 -2.0041 -5.1693 1.7705 O 0 0 0 0 0 0 -0.6885 -4.8895 1.9312 C 0 0 0 0 0 0 -0.0973 -4.7947 3.0091 O 0 0 0 0 0 0 -0.0032 -4.7349 0.5610 C 0 0 1 0 0 0 -0.1989 -5.6524 0.0041 H 0 0 0 0 0 0 -0.6207 -3.5700 -0.2611 C 0 0 0 0 0 0 -0.0584 -3.4589 -1.6853 C 0 0 0 0 0 0 -0.8783 -2.1894 -2.6830 S 0 0 0 0 0 0 0.0471 -2.3574 -4.2323 C 0 0 0 0 0 0 1.4576 -4.6146 0.7464 N 0 0 0 0 0 0 2.1346 -3.5103 1.1637 C 0 0 0 0 0 0 1.7026 -2.3821 1.3939 O 0 0 0 0 0 0 3.5565 -3.9122 1.2933 C 0 0 0 0 0 0 4.6831 -3.1614 1.6677 C 0 0 0 0 0 0 5.9247 -3.8421 1.6989 C 0 0 0 0 0 0 6.0078 -5.2208 1.3647 C 0 0 0 0 0 0 4.8509 -5.9481 0.9923 C 0 0 0 0 0 0 3.6369 -5.2418 0.9714 C 0 0 0 0 0 0 2.2668 -5.6957 0.6333 C 0 0 0 0 0 0 1.9607 -6.8406 0.3016 O 0 0 0 0 0 0 -7.0138 -12.0505 5.9016 H 0 0 0 0 0 0 -8.4837 -11.3953 5.1841 H 0 0 0 0 0 0 -7.8197 -12.9196 4.5958 H 0 0 0 0 0 0 -7.2688 -11.0609 3.0020 H 0 0 0 0 0 0 -5.7976 -11.7119 3.7186 H 0 0 0 0 0 0 -3.5504 -7.2449 2.1486 H 0 0 0 0 0 0 -2.3794 -3.4236 3.7964 H 0 0 0 0 0 0 -3.9698 -3.7701 5.6948 H 0 0 0 0 0 0 -8.5697 -8.0214 4.8768 H 0 0 0 0 0 0 -10.3339 -8.9037 6.3871 H 0 0 0 0 0 0 -9.8715 -9.1719 8.8195 H 0 0 0 0 0 0 -7.6414 -8.5457 9.7339 H 0 0 0 0 0 0 -5.8793 -7.6633 8.2191 H 0 0 0 0 0 0 -1.6968 -3.7282 -0.3485 H 0 0 0 0 0 0 -0.5198 -2.6156 0.2564 H 0 0 0 0 0 0 1.0064 -3.2274 -1.6542 H 0 0 0 0 0 0 -0.1603 -4.4158 -2.1986 H 0 0 0 0 0 0 1.1065 -2.1585 -4.0697 H 0 0 0 0 0 0 -0.0623 -3.3636 -4.6374 H 0 0 0 0 0 0 -0.3265 -1.6472 -4.9702 H 0 0 0 0 0 0 4.5982 -2.1137 1.9211 H 0 0 0 0 0 0 6.8196 -3.3065 1.9826 H 0 0 0 0 0 0 6.9653 -5.7212 1.3972 H 0 0 0 0 0 0 4.8928 -6.9979 0.7370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 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 30 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 39 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 M END > ZINC03289159 > 24_R_30_22_26_25 > 15.5728 > 9.13204e-05 > 1 > 24_R_30_22_26_25 $$$$ ZINC03289177 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.4024 -0.7890 3.3672 C 0 0 0 0 0 0 2.2594 0.3351 2.3620 C 0 0 0 0 0 0 3.3873 0.8120 1.6673 C 0 0 0 0 0 0 3.2527 1.8509 0.7269 C 0 0 0 0 0 0 1.9910 2.4317 0.4694 C 0 0 0 0 0 0 0.8510 1.9462 1.1664 C 0 0 0 0 0 0 0.9945 0.9009 2.1054 C 0 0 0 0 0 0 -0.8153 2.6250 0.9365 S 0 0 0 0 0 0 -0.9973 3.0586 -0.4579 O 0 0 0 0 0 0 -1.7954 1.7227 1.5644 O 0 0 0 0 0 0 -0.7316 4.0194 1.8905 O 0 0 0 0 0 0 -0.3484 3.8569 3.1940 C 0 0 0 0 0 0 -1.2584 3.3623 4.1503 C 0 0 0 0 0 0 -0.8411 3.1401 5.4753 C 0 0 0 0 0 0 0.4885 3.4242 5.8563 C 0 0 0 0 0 0 1.3835 3.9570 4.9043 C 0 0 0 0 0 0 0.9722 4.1818 3.5683 C 0 0 0 0 0 0 1.7924 4.6955 2.5875 O 0 0 0 0 0 0 3.1755 4.8395 2.8736 C 0 0 0 0 0 0 0.9827 3.1504 7.2116 C 0 0 0 0 0 0 0.2528 2.6212 8.1267 N 0 0 0 0 0 0 0.8906 2.3238 9.2817 N 0 0 0 0 0 0 0.3532 1.6969 10.3375 C 0 0 0 0 0 0 -0.8453 1.4461 10.4524 O 0 0 0 0 0 0 1.3435 1.2805 11.4294 C 0 0 0 0 0 0 2.6684 1.5449 10.9663 O 0 0 0 0 0 0 3.6481 0.6700 11.3629 C 0 0 0 0 0 0 3.7732 0.2697 12.7123 C 0 0 0 0 0 0 4.8161 -0.5906 13.1025 C 0 0 0 0 0 0 5.7411 -1.0484 12.1467 C 0 0 0 0 0 0 5.6177 -0.6485 10.8024 C 0 0 0 0 0 0 4.5720 0.2072 10.3947 C 0 0 0 0 0 0 4.4434 0.5812 8.9750 C 0 0 0 0 0 0 3.3121 0.1833 8.2294 C 0 0 0 0 0 0 3.1839 0.5288 6.8702 C 0 0 0 0 0 0 4.1890 1.2838 6.2378 C 0 0 0 0 0 0 5.3235 1.6845 6.9689 C 0 0 0 0 0 0 5.4493 1.3312 8.3279 C 0 0 0 0 0 0 1.9063 3.5696 -0.5343 C 0 0 0 0 0 0 1.5972 -0.7634 4.1021 H 0 0 0 0 0 0 2.3697 -1.7532 2.8591 H 0 0 0 0 0 0 3.3498 -0.7157 3.9020 H 0 0 0 0 0 0 4.3611 0.3792 1.8483 H 0 0 0 0 0 0 4.1302 2.2029 0.2034 H 0 0 0 0 0 0 0.1216 0.5403 2.6315 H 0 0 0 0 0 0 -2.2726 3.1244 3.8610 H 0 0 0 0 0 0 -1.5433 2.7353 6.1916 H 0 0 0 0 0 0 2.3926 4.1790 5.2152 H 0 0 0 0 0 0 3.6946 5.1663 1.9727 H 0 0 0 0 0 0 3.3471 5.5913 3.6449 H 0 0 0 0 0 0 3.6196 3.8921 3.1828 H 0 0 0 0 0 0 2.0269 3.3919 7.4211 H 0 0 0 0 0 0 1.8923 2.4661 9.3002 H 0 0 0 0 0 0 1.1434 1.8449 12.3405 H 0 0 0 0 0 0 1.1905 0.2212 11.6441 H 0 0 0 0 0 0 3.0814 0.6328 13.4579 H 0 0 0 0 0 0 4.9103 -0.8929 14.1356 H 0 0 0 0 0 0 6.5442 -1.7079 12.4430 H 0 0 0 0 0 0 6.3256 -1.0118 10.0715 H 0 0 0 0 0 0 2.5334 -0.3952 8.7063 H 0 0 0 0 0 0 2.3082 0.2186 6.3182 H 0 0 0 0 0 0 4.0904 1.5496 5.1946 H 0 0 0 0 0 0 6.1017 2.2596 6.4882 H 0 0 0 0 0 0 6.3236 1.6417 8.8820 H 0 0 0 0 0 0 1.3368 4.4074 -0.1307 H 0 0 0 0 0 0 2.8961 3.9453 -0.7941 H 0 0 0 0 0 0 1.4257 3.2334 -1.4537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 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 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 20 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 49 1 0 0 0 19 50 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 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03289177 > 47.2956 > 0.000136045 > 1 $$$$ ZINC03290074 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.0828 5.3142 5.5232 C 0 0 0 0 0 0 -6.2229 5.0391 4.1407 O 0 0 0 0 0 0 -5.5316 5.7733 3.2504 C 0 0 0 0 0 0 -4.7709 6.6892 3.5705 O 0 0 0 0 0 0 -5.7789 5.3658 1.8369 C 0 0 0 0 0 0 -6.6467 4.2974 1.5052 C 0 0 0 0 0 0 -6.8496 3.9341 0.1595 C 0 0 0 0 0 0 -6.1919 4.6337 -0.8688 C 0 0 0 0 0 0 -5.3285 5.7026 -0.5540 C 0 0 0 0 0 0 -5.1252 6.0621 0.7951 C 0 0 0 0 0 0 -4.5985 6.4596 -1.6523 C 0 0 0 0 0 0 -3.1862 6.0845 -1.7689 N 0 0 0 0 0 0 -2.1358 6.8999 -1.3309 C 0 0 0 0 0 0 -0.9217 6.3303 -1.4414 C 0 0 0 0 0 0 -1.0076 4.7085 -2.1039 S 0 0 0 0 0 0 -2.7945 4.8269 -2.2204 C 0 0 0 0 0 0 -3.4987 3.9198 -2.6615 O 0 0 0 0 0 0 0.3034 6.9881 -1.0427 C 0 0 0 0 0 0 1.4660 6.4532 -1.1377 N 0 0 0 0 0 0 2.5188 7.1934 -0.7134 N 0 0 0 0 0 0 3.8040 6.8120 -0.7950 C 0 0 0 0 0 0 4.1522 5.7394 -1.2870 O 0 0 0 0 0 0 4.8638 7.7862 -0.2299 C 0 0 0 0 0 0 4.3465 9.2309 -0.2039 C 0 0 0 0 0 0 3.7672 9.7859 0.9621 C 0 0 0 0 0 0 3.2718 11.1039 0.9534 C 0 0 0 0 0 0 3.3509 11.8794 -0.2184 C 0 0 0 0 0 0 3.9294 11.3373 -1.3813 C 0 0 0 0 0 0 4.4261 10.0198 -1.3736 C 0 0 0 0 0 0 5.4574 7.3317 1.1113 C 0 0 0 0 0 0 4.7169 6.5829 2.0604 C 0 0 0 0 0 0 5.3006 6.2058 3.2852 C 0 0 0 0 0 0 6.6260 6.5753 3.5796 C 0 0 0 0 0 0 7.3681 7.3239 2.6475 C 0 0 0 0 0 0 6.7857 7.7002 1.4220 C 0 0 0 0 0 0 -2.4184 8.4917 -0.6983 Cl 0 0 0 0 0 0 -6.7063 4.6337 6.1027 H 0 0 0 0 0 0 -5.0478 5.1843 5.8421 H 0 0 0 0 0 0 -6.3911 6.3359 5.7491 H 0 0 0 0 0 0 -7.1606 3.7413 2.2761 H 0 0 0 0 0 0 -7.5055 3.1109 -0.0849 H 0 0 0 0 0 0 -6.3401 4.3342 -1.8972 H 0 0 0 0 0 0 -4.4589 6.8794 1.0354 H 0 0 0 0 0 0 -4.7293 7.5285 -1.4940 H 0 0 0 0 0 0 -5.0830 6.2531 -2.6079 H 0 0 0 0 0 0 0.1769 7.9960 -0.6452 H 0 0 0 0 0 0 2.3183 8.1074 -0.3304 H 0 0 0 0 0 0 5.6848 7.7572 -0.9481 H 0 0 0 0 0 0 3.7035 9.2097 1.8747 H 0 0 0 0 0 0 2.8368 11.5232 1.8496 H 0 0 0 0 0 0 2.9747 12.8926 -0.2232 H 0 0 0 0 0 0 3.9953 11.9342 -2.2799 H 0 0 0 0 0 0 4.8657 9.6151 -2.2749 H 0 0 0 0 0 0 3.6975 6.2836 1.8639 H 0 0 0 0 0 0 4.7308 5.6288 3.9992 H 0 0 0 0 0 0 7.0735 6.2837 4.5188 H 0 0 0 0 0 0 8.3854 7.6100 2.8722 H 0 0 0 0 0 0 7.3651 8.2803 0.7179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 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 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 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 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03290074 > 42.1386 > 5.84514e-05 > 1 $$$$ ZINC03291092 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.8251 5.2593 -0.2428 C 0 0 0 0 0 0 -0.1633 4.2190 -1.1680 C 0 0 0 0 0 0 1.3399 4.1683 -0.8186 C 0 0 0 0 0 0 -0.2895 4.6828 -2.6325 C 0 0 0 0 0 0 -0.8649 2.8596 -0.9971 C 0 0 0 0 0 0 -2.2474 2.7515 -1.2779 C 0 0 0 0 0 0 -2.9253 1.5267 -1.1304 C 0 0 0 0 0 0 -2.2349 0.3801 -0.6901 C 0 0 0 0 0 0 -0.8555 0.4720 -0.4190 C 0 0 0 0 0 0 -0.1767 1.6975 -0.5685 C 0 0 0 0 0 0 -2.9234 -0.8959 -0.5124 C 0 0 0 0 0 0 -2.4854 -2.0420 -1.0547 N 0 0 0 0 0 0 -3.3633 -3.0385 -0.6448 N 0 0 0 0 0 0 -4.2658 -2.4328 0.1300 C 0 0 0 0 0 0 -4.0226 -1.1183 0.2312 N 0 0 0 0 0 0 -4.7329 -0.1786 1.0075 C 0 0 0 0 0 0 -4.3821 0.0250 2.3590 C 0 0 0 0 0 0 -5.0893 0.9638 3.1360 C 0 0 0 0 0 0 -6.1453 1.7006 2.5640 C 0 0 0 0 0 0 -6.4926 1.5013 1.2145 C 0 0 0 0 0 0 -5.7887 0.5625 0.4370 C 0 0 0 0 0 0 -5.5766 -3.2792 0.9496 S 0 0 0 0 0 0 -6.5755 -3.6075 -0.5304 C 0 0 0 0 0 0 -7.2455 -2.3358 -1.0366 C 0 0 0 0 0 0 -6.8786 -1.8442 -2.1003 O 0 0 0 0 0 0 -8.1852 -1.8252 -0.2232 N 0 0 0 0 0 0 -8.8966 -0.5991 -0.3100 C 0 0 0 0 0 0 -8.9746 0.1949 -1.4795 C 0 0 0 0 0 0 -9.6602 1.4262 -1.4531 C 0 0 0 0 0 0 -10.2835 1.8805 -0.2709 C 0 0 0 0 0 0 -10.2288 1.0714 0.8831 C 0 0 0 0 0 0 -9.5452 -0.1590 0.8633 C 0 0 0 0 0 0 -10.9896 3.2090 -0.2363 C 0 0 0 0 0 0 -11.5147 3.5783 0.8381 O 0 0 0 0 0 0 -0.7714 4.9468 0.8007 H 0 0 0 0 0 0 -0.3377 6.2315 -0.3205 H 0 0 0 0 0 0 -1.8780 5.4111 -0.4812 H 0 0 0 0 0 0 1.8787 3.4700 -1.4601 H 0 0 0 0 0 0 1.8089 5.1443 -0.9470 H 0 0 0 0 0 0 1.5018 3.8719 0.2184 H 0 0 0 0 0 0 -1.3286 4.8200 -2.9320 H 0 0 0 0 0 0 0.2174 5.6343 -2.7957 H 0 0 0 0 0 0 0.1509 3.9541 -3.3140 H 0 0 0 0 0 0 -2.8074 3.6122 -1.6126 H 0 0 0 0 0 0 -3.9781 1.4724 -1.3642 H 0 0 0 0 0 0 -0.3173 -0.4065 -0.0932 H 0 0 0 0 0 0 0.8783 1.7148 -0.3455 H 0 0 0 0 0 0 -3.5731 -0.5373 2.8021 H 0 0 0 0 0 0 -4.8243 1.1198 4.1713 H 0 0 0 0 0 0 -6.6955 2.4194 3.1552 H 0 0 0 0 0 0 -7.3095 2.0607 0.7757 H 0 0 0 0 0 0 -6.0710 0.4151 -0.5965 H 0 0 0 0 0 0 -5.9471 -4.0333 -1.3141 H 0 0 0 0 0 0 -7.3381 -4.3496 -0.2962 H 0 0 0 0 0 0 -8.3127 -2.3281 0.6399 H 0 0 0 0 0 0 -8.5118 -0.1068 -2.4060 H 0 0 0 0 0 0 -9.7102 2.0426 -2.3396 H 0 0 0 0 0 0 -10.7100 1.4173 1.7870 H 0 0 0 0 0 0 -9.5067 -0.7417 1.7708 H 0 0 0 0 0 0 -11.0172 3.9016 -1.2777 O 0 5 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 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 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 22 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 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03291092 > 6.67231 > 6.97102e-05 > 1 $$$$ ZINC03291870 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.3054 6.1479 -7.4924 C 0 0 0 0 0 0 2.8896 6.1686 -6.0254 C 0 0 0 0 0 0 3.0341 7.2103 -5.3887 O 0 0 0 0 0 0 2.3290 4.9150 -5.4445 C 0 0 0 0 0 0 2.0905 3.7665 -6.2361 C 0 0 0 0 0 0 1.5450 2.6053 -5.6570 C 0 0 0 0 0 0 1.2373 2.5773 -4.2848 C 0 0 0 0 0 0 1.4812 3.7061 -3.4763 C 0 0 0 0 0 0 2.0155 4.8764 -4.0664 C 0 0 0 0 0 0 1.1284 3.6111 -2.1044 N 0 0 0 0 0 0 1.5938 4.3089 -1.0505 C 0 0 0 0 0 0 2.4607 5.1785 -1.1361 O 0 0 0 0 0 0 1.0171 3.9691 0.3391 C 0 0 1 0 0 0 0.4008 4.8279 0.6149 H 0 0 0 0 0 0 0.1395 2.7144 0.3219 C 0 0 0 0 0 0 -1.2634 2.8345 0.2142 C 0 0 0 0 0 0 -2.0729 1.6831 0.1656 C 0 0 0 0 0 0 -1.4852 0.4050 0.2235 C 0 0 0 0 0 0 -0.0873 0.2776 0.3322 C 0 0 0 0 0 0 0.7230 1.4282 0.3809 C 0 0 0 0 0 0 2.1163 3.8355 1.2307 O 0 0 0 0 0 0 2.0046 4.1657 2.5285 C 0 0 0 0 0 0 0.9466 4.5268 3.0447 O 0 0 0 0 0 0 3.3136 4.0483 3.2414 C 0 0 0 0 0 0 4.4914 4.2657 2.4900 C 0 0 0 0 0 0 5.7484 4.1963 3.1070 C 0 0 0 0 0 0 5.8728 3.9132 4.4152 N 0 0 0 0 0 0 4.7744 3.6956 5.1602 C 0 0 0 0 0 0 3.4562 3.7459 4.6271 C 0 0 0 0 0 0 2.3580 3.4766 5.4873 C 0 0 0 0 0 0 2.5597 3.1807 6.8478 C 0 0 0 0 0 0 3.8610 3.1435 7.3717 C 0 0 0 0 0 0 4.9531 3.3978 6.5251 C 0 0 0 0 0 0 7.0074 4.4334 2.3645 C 0 0 0 0 0 0 7.0502 5.3199 1.2641 C 0 0 0 0 0 0 8.2421 5.5383 0.5448 C 0 0 0 0 0 0 9.4335 4.8680 0.9123 C 0 0 0 0 0 0 9.3982 3.9856 2.0080 C 0 0 0 0 0 0 8.2038 3.7717 2.7232 C 0 0 0 0 0 0 10.6415 5.0186 0.2677 O 0 0 0 0 0 0 10.7052 5.9145 -0.8321 C 0 0 0 0 0 0 2.4392 5.9754 -8.1300 H 0 0 0 0 0 0 3.7497 7.1042 -7.7679 H 0 0 0 0 0 0 4.0420 5.3644 -7.6674 H 0 0 0 0 0 0 2.3135 3.7572 -7.2928 H 0 0 0 0 0 0 1.3613 1.7330 -6.2676 H 0 0 0 0 0 0 0.8199 1.6763 -3.8589 H 0 0 0 0 0 0 2.1873 5.7631 -3.4720 H 0 0 0 0 0 0 0.4906 2.8677 -1.8598 H 0 0 0 0 0 0 -1.7256 3.8111 0.1729 H 0 0 0 0 0 0 -3.1468 1.7800 0.0889 H 0 0 0 0 0 0 -2.1075 -0.4783 0.1911 H 0 0 0 0 0 0 0.3636 -0.7035 0.3829 H 0 0 0 0 0 0 1.7960 1.3211 0.4648 H 0 0 0 0 0 0 4.4334 4.4949 1.4346 H 0 0 0 0 0 0 1.3393 3.4853 5.1346 H 0 0 0 0 0 0 1.7119 2.9824 7.4901 H 0 0 0 0 0 0 4.0227 2.9181 8.4162 H 0 0 0 0 0 0 5.9578 3.3672 6.9170 H 0 0 0 0 0 0 6.1598 5.8537 0.9673 H 0 0 0 0 0 0 8.2134 6.2279 -0.2845 H 0 0 0 0 0 0 10.2984 3.4672 2.3035 H 0 0 0 0 0 0 8.2030 3.0887 3.5603 H 0 0 0 0 0 0 11.7206 5.9267 -1.2277 H 0 0 0 0 0 0 10.0408 5.6026 -1.6391 H 0 0 0 0 0 0 10.4564 6.9331 -0.5313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 48 1 0 0 0 10 11 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 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 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 55 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC03291870 > 13_R_21_11_15_14 > -12.0808 > 5.55667e-05 > 1 > 13_R_21_11_15_14 $$$$ ZINC03291873 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.4654 -6.7535 2.8062 C 0 0 0 0 0 0 -6.6092 -5.5560 2.4100 C 0 0 0 0 0 0 -5.4503 -5.4970 2.8188 O 0 0 0 0 0 0 -7.2322 -4.5179 1.5418 C 0 0 0 0 0 0 -8.4542 -4.7437 0.8645 C 0 0 0 0 0 0 -8.9894 -3.7563 0.0142 C 0 0 0 0 0 0 -8.3124 -2.5362 -0.1686 C 0 0 0 0 0 0 -7.1059 -2.2886 0.5157 C 0 0 0 0 0 0 -6.5653 -3.2861 1.3595 C 0 0 0 0 0 0 -6.4265 -1.0707 0.2699 N 0 0 0 0 0 0 -5.7139 -0.3406 1.1462 C 0 0 0 0 0 0 -5.6854 -0.5718 2.3541 O 0 0 0 0 0 0 -4.8623 0.8071 0.5819 C 0 0 2 0 0 0 -4.8138 1.5792 1.3537 H 0 0 0 0 0 0 -5.4784 1.4132 -0.6821 C 0 0 0 0 0 0 -5.0951 0.9653 -1.9683 C 0 0 0 0 0 0 -5.6924 1.5143 -3.1194 C 0 0 0 0 0 0 -6.6770 2.5125 -2.9946 C 0 0 0 0 0 0 -7.0636 2.9631 -1.7182 C 0 0 0 0 0 0 -6.4667 2.4151 -0.5663 C 0 0 0 0 0 0 -3.5831 0.2371 0.3583 O 0 0 0 0 0 0 -2.4532 0.9447 0.5050 C 0 0 0 0 0 0 -2.4223 2.1661 0.6518 O 0 0 0 0 0 0 -1.2639 0.0454 0.4749 C 0 0 0 0 0 0 -1.4111 -1.2367 1.0485 C 0 0 0 0 0 0 -0.3406 -2.1415 1.0508 C 0 0 0 0 0 0 0.8512 -1.8132 0.5196 N 0 0 0 0 0 0 1.0291 -0.5959 -0.0280 C 0 0 0 0 0 0 -0.0003 0.3847 -0.0831 C 0 0 0 0 0 0 0.2669 1.6360 -0.6978 C 0 0 0 0 0 0 1.5353 1.9165 -1.2380 C 0 0 0 0 0 0 2.5525 0.9508 -1.1761 C 0 0 0 0 0 0 2.2907 -0.2929 -0.5757 C 0 0 0 0 0 0 -0.4623 -3.4980 1.6365 C 0 0 0 0 0 0 -1.7162 -4.1486 1.7152 C 0 0 0 0 0 0 -1.8484 -5.4217 2.3018 C 0 0 0 0 0 0 -0.7165 -6.0898 2.8254 C 0 0 0 0 0 0 0.5375 -5.4565 2.7383 C 0 0 0 0 0 0 0.6625 -4.1798 2.1552 C 0 0 0 0 0 0 -0.7557 -7.3317 3.4202 O 0 0 0 0 0 0 -2.0250 -7.9455 3.5941 C 0 0 0 0 0 0 -7.6477 -7.3914 1.9422 H 0 0 0 0 0 0 -6.9549 -7.3424 3.5679 H 0 0 0 0 0 0 -8.4198 -6.4204 3.2130 H 0 0 0 0 0 0 -8.9895 -5.6756 0.9732 H 0 0 0 0 0 0 -9.9189 -3.9384 -0.5059 H 0 0 0 0 0 0 -8.7316 -1.7916 -0.8300 H 0 0 0 0 0 0 -5.6257 -3.1149 1.8678 H 0 0 0 0 0 0 -6.4837 -0.6944 -0.6649 H 0 0 0 0 0 0 -4.3389 0.2008 -2.0810 H 0 0 0 0 0 0 -5.3916 1.1729 -4.0999 H 0 0 0 0 0 0 -7.1323 2.9368 -3.8784 H 0 0 0 0 0 0 -7.8166 3.7327 -1.6226 H 0 0 0 0 0 0 -6.7704 2.7684 0.4095 H 0 0 0 0 0 0 -2.3435 -1.5170 1.5177 H 0 0 0 0 0 0 -0.4850 2.4065 -0.7690 H 0 0 0 0 0 0 1.7274 2.8761 -1.6993 H 0 0 0 0 0 0 3.5292 1.1607 -1.5884 H 0 0 0 0 0 0 3.0650 -1.0425 -0.5278 H 0 0 0 0 0 0 -2.6022 -3.6760 1.3201 H 0 0 0 0 0 0 -2.8341 -5.8605 2.3387 H 0 0 0 0 0 0 1.4127 -5.9532 3.1303 H 0 0 0 0 0 0 1.6355 -3.7126 2.1110 H 0 0 0 0 0 0 -1.8976 -8.8949 4.1138 H 0 0 0 0 0 0 -2.6898 -7.3257 4.1977 H 0 0 0 0 0 0 -2.5000 -8.1559 2.6350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 48 1 0 0 0 10 11 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 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 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 55 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC03291873 > 13_S_21_11_15_14 > -12.7019 > 8.90656e-05 > 1 > 13_S_21_11_15_14 $$$$ ZINC03292088 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.3086 0.3346 -0.5346 C 0 0 0 0 0 0 0.8339 1.1130 0.1388 C 0 0 0 0 0 0 0.7909 0.9723 1.6682 C 0 0 0 0 0 0 2.1513 0.7683 -0.4194 N 0 0 0 0 0 0 2.8250 1.7366 -1.0817 C 0 0 0 0 0 0 4.1437 2.0652 -0.6995 C 0 0 0 0 0 0 4.8555 3.0722 -1.3802 C 0 0 0 0 0 0 4.2535 3.7599 -2.4513 C 0 0 0 0 0 0 2.9392 3.4377 -2.8402 C 0 0 0 0 0 0 2.2285 2.4305 -2.1585 C 0 0 0 0 0 0 2.5856 -0.5091 -0.3434 C 0 0 0 0 0 0 2.4030 -1.3798 -1.4360 C 0 0 0 0 0 0 2.8562 -2.7107 -1.3691 C 0 0 0 0 0 0 3.4972 -3.1930 -0.2083 C 0 0 0 0 0 0 3.6920 -2.3129 0.8835 C 0 0 0 0 0 0 3.2379 -0.9822 0.8130 C 0 0 0 0 0 0 3.9353 -4.5451 -0.2278 N 0 0 0 0 0 0 4.3719 -5.3329 0.7710 C 0 0 0 0 0 0 4.4556 -4.9889 1.9467 O 0 0 0 0 0 0 4.7640 -6.7613 0.3914 C 0 0 0 0 0 0 4.9218 -7.0619 -1.4057 S 0 0 0 0 0 0 5.4765 -8.7398 -1.3748 C 0 0 0 0 0 0 5.4155 -9.4944 -0.2670 N 0 0 0 0 0 0 5.8968 -10.7496 -0.6016 N 0 0 0 0 0 0 6.2159 -10.6613 -1.8945 C 0 0 0 0 0 0 5.9833 -9.4477 -2.4143 N 0 0 0 0 0 0 6.2519 -9.1485 -3.7822 C 0 0 0 0 0 0 6.0682 -7.8729 -4.3741 C 0 0 0 0 0 0 6.3552 -7.6624 -5.7355 C 0 0 0 0 0 0 6.8334 -8.7183 -6.5280 C 0 0 0 0 0 0 7.0299 -9.9858 -5.9536 C 0 0 0 0 0 0 6.7474 -10.2112 -4.5866 C 0 0 0 0 0 0 6.9859 -11.5824 -3.9974 C 0 0 0 0 0 0 7.4007 -12.4923 -4.7196 O 0 0 0 0 0 0 6.7307 -11.7392 -2.6750 N 0 0 0 0 0 0 6.9552 -13.0444 -2.0315 C 0 0 0 0 0 0 5.6838 -13.8723 -1.9956 C 0 0 0 0 0 0 5.5400 -15.0629 -2.5964 C 0 0 0 0 0 0 -0.2461 -0.7337 -0.3257 H 0 0 0 0 0 0 -1.2784 0.6806 -0.1767 H 0 0 0 0 0 0 -0.2935 0.4653 -1.6165 H 0 0 0 0 0 0 0.6509 2.1703 -0.0617 H 0 0 0 0 0 0 1.5986 1.5355 2.1363 H 0 0 0 0 0 0 -0.1483 1.3560 2.0669 H 0 0 0 0 0 0 0.8757 -0.0676 1.9840 H 0 0 0 0 0 0 4.6132 1.5451 0.1222 H 0 0 0 0 0 0 5.8634 3.3157 -1.0781 H 0 0 0 0 0 0 4.7993 4.5325 -2.9736 H 0 0 0 0 0 0 2.4747 3.9616 -3.6625 H 0 0 0 0 0 0 1.2239 2.1882 -2.4705 H 0 0 0 0 0 0 1.9125 -1.0228 -2.3292 H 0 0 0 0 0 0 2.7011 -3.3560 -2.2207 H 0 0 0 0 0 0 4.1930 -2.6273 1.7858 H 0 0 0 0 0 0 3.3956 -0.3212 1.6519 H 0 0 0 0 0 0 3.9023 -5.0110 -1.1223 H 0 0 0 0 0 0 5.7126 -6.9930 0.8774 H 0 0 0 0 0 0 4.0178 -7.4380 0.8092 H 0 0 0 0 0 0 5.7141 -7.0192 -3.8267 H 0 0 0 0 0 0 6.2094 -6.6850 -6.1731 H 0 0 0 0 0 0 7.0544 -8.5570 -7.5740 H 0 0 0 0 0 0 7.4049 -10.7914 -6.5707 H 0 0 0 0 0 0 7.7496 -13.6049 -2.5284 H 0 0 0 0 0 0 7.3081 -12.9055 -1.0090 H 0 0 0 0 0 0 4.8553 -13.4568 -1.4377 H 0 0 0 0 0 0 6.3463 -15.5078 -3.1624 H 0 0 0 0 0 0 4.6111 -15.6109 -2.5326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 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 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 18 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 20 56 1 0 0 0 20 57 1 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 24 25 2 0 0 0 25 35 1 0 0 0 25 26 1 0 0 0 26 27 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 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03292088 > 14.4199 > 0.000105288 > 1 $$$$ ZINC03292770 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.1852 -14.0700 3.4042 C 0 0 0 0 0 0 3.6452 -14.1255 2.0602 N 0 0 0 0 0 0 3.2823 -15.1963 1.3378 C 0 0 0 0 0 0 2.8163 -14.9197 0.1214 N 0 0 0 0 0 0 2.8772 -13.5442 0.0321 N 0 0 0 0 0 0 3.3741 -13.1235 1.2020 C 0 0 0 0 0 0 3.6618 -11.4379 1.6319 S 0 0 0 0 0 0 3.2338 -10.6544 0.0508 C 0 0 0 0 0 0 3.4290 -9.1547 0.1639 C 0 0 0 0 0 0 4.6646 -8.5727 -0.1850 C 0 0 0 0 0 0 4.8479 -7.1807 -0.0716 C 0 0 0 0 0 0 3.7978 -6.3538 0.3831 C 0 0 0 0 0 0 2.5670 -6.9456 0.7541 C 0 0 0 0 0 0 2.3837 -8.3380 0.6411 C 0 0 0 0 0 0 4.0174 -4.8730 0.5076 C 0 0 0 0 0 0 5.1241 -4.4173 0.7941 O 0 0 0 0 0 0 2.9493 -4.1159 0.2136 N 0 0 0 0 0 0 2.9364 -2.7617 0.2623 N 0 0 0 0 0 0 1.8467 -2.1675 -0.0707 C 0 0 0 0 0 0 1.7188 -0.7014 -0.0543 C 0 0 0 0 0 0 2.7926 0.1300 0.3295 C 0 0 0 0 0 0 2.6428 1.5284 0.3368 C 0 0 0 0 0 0 1.4139 2.1227 -0.0407 C 0 0 0 0 0 0 0.3329 1.2979 -0.4273 C 0 0 0 0 0 0 0.4946 -0.1106 -0.4308 C 0 0 0 0 0 0 -0.8385 1.9336 -0.7858 O 0 0 0 0 0 0 -1.9503 1.1438 -1.1783 C 0 0 0 0 0 0 1.1948 3.4841 -0.0565 O 0 0 0 0 0 0 2.2609 4.3546 0.2999 C 0 0 0 0 0 0 1.8704 5.8206 0.2164 C 0 0 0 0 0 0 0.6769 6.2205 -0.4241 C 0 0 0 0 0 0 0.3360 7.5852 -0.5019 C 0 0 0 0 0 0 1.1876 8.5576 0.0568 C 0 0 0 0 0 0 2.3812 8.1648 0.6923 C 0 0 0 0 0 0 2.7219 6.7999 0.7701 C 0 0 0 0 0 0 3.5218 -13.4844 4.0416 H 0 0 0 0 0 0 4.2805 -15.0749 3.8159 H 0 0 0 0 0 0 5.1679 -13.5976 3.3848 H 0 0 0 0 0 0 3.3592 -16.2083 1.7084 H 0 0 0 0 0 0 2.1979 -10.8781 -0.2077 H 0 0 0 0 0 0 3.8623 -11.0561 -0.7452 H 0 0 0 0 0 0 5.4792 -9.1919 -0.5326 H 0 0 0 0 0 0 5.8013 -6.7419 -0.3332 H 0 0 0 0 0 0 1.7605 -6.3430 1.1454 H 0 0 0 0 0 0 1.4429 -8.7817 0.9340 H 0 0 0 0 0 0 2.0978 -4.5695 -0.0748 H 0 0 0 0 0 0 0.9767 -2.7498 -0.3790 H 0 0 0 0 0 0 3.7411 -0.2993 0.6219 H 0 0 0 0 0 0 3.4912 2.1227 0.6381 H 0 0 0 0 0 0 -0.3181 -0.7569 -0.7227 H 0 0 0 0 0 0 -2.7857 1.7992 -1.4246 H 0 0 0 0 0 0 -1.7249 0.5506 -2.0654 H 0 0 0 0 0 0 -2.2759 0.4848 -0.3724 H 0 0 0 0 0 0 2.5824 4.1450 1.3214 H 0 0 0 0 0 0 3.1115 4.1957 -0.3646 H 0 0 0 0 0 0 0.0175 5.4814 -0.8572 H 0 0 0 0 0 0 -0.5797 7.8840 -0.9911 H 0 0 0 0 0 0 0.9254 9.6041 -0.0032 H 0 0 0 0 0 0 3.0359 8.9104 1.1197 H 0 0 0 0 0 0 3.6399 6.5051 1.2573 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 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 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 15 1 0 0 0 13 14 1 0 0 0 13 44 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 46 1 0 0 0 18 19 2 0 0 0 19 20 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 28 1 0 0 0 24 25 1 0 0 0 24 26 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03292770 > 28.4352 > 8.73331e-05 > 1 $$$$ ZINC03293290 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.3331 1.9961 3.1240 C 0 0 0 0 0 0 4.4534 1.1455 3.1734 C 0 0 0 0 0 0 5.6784 1.5610 2.6176 C 0 0 0 0 0 0 5.7858 2.8261 1.9997 C 0 0 0 0 0 0 4.6577 3.6729 1.9496 C 0 0 0 0 0 0 3.4347 3.2597 2.5120 C 0 0 0 0 0 0 7.1048 3.2860 1.3943 C 0 0 0 0 0 0 7.8326 2.2140 0.5936 C 0 0 0 0 0 0 9.0905 1.7505 1.0350 C 0 0 0 0 0 0 9.7837 0.7698 0.3027 C 0 0 0 0 0 0 9.2229 0.2521 -0.8783 C 0 0 0 0 0 0 7.9679 0.7089 -1.3233 C 0 0 0 0 0 0 7.2564 1.6891 -0.5870 C 0 0 0 0 0 0 6.0213 2.1720 -0.9598 O 0 0 0 0 0 0 5.2878 1.4552 -1.9434 C 0 0 0 0 0 0 3.8406 1.9427 -1.9217 C 0 0 0 0 0 0 3.3079 2.3912 -2.9381 O 0 0 0 0 0 0 3.1770 1.8480 -0.7661 N 0 0 0 0 0 0 1.8162 2.1856 -0.7323 N 0 0 0 0 0 0 0.9935 1.5952 0.1379 C 0 0 0 0 0 0 1.3789 0.7795 0.9729 O 0 0 0 0 0 0 -0.4634 1.9280 -0.0001 C 0 0 0 0 0 0 -0.8895 3.2128 -0.4083 C 0 0 0 0 0 0 -2.2639 3.5114 -0.4909 C 0 0 0 0 0 0 -3.2325 2.5426 -0.1587 C 0 0 0 0 0 0 -2.8100 1.2564 0.2578 C 0 0 0 0 0 0 -1.4333 0.9587 0.3357 C 0 0 0 0 0 0 -3.9756 -0.0350 0.7262 S 0 0 0 0 0 0 -5.0369 -0.1431 -0.2863 O 0 0 0 0 0 0 -3.2330 -1.2280 1.1611 O 0 0 0 0 0 0 -4.7338 0.5779 2.1632 N 0 0 0 0 0 0 -6.1856 0.7423 2.2220 C 0 0 0 0 0 0 -6.4832 1.5074 3.5280 C 0 0 0 0 0 0 -5.1146 1.5967 4.1366 C 0 0 0 0 0 0 -4.1655 1.0305 3.2921 C 0 0 0 0 0 0 -2.8106 0.9757 3.6716 C 0 0 0 0 0 0 -2.4367 1.5268 4.9172 C 0 0 0 0 0 0 -3.4059 2.1139 5.7649 C 0 0 0 0 0 0 -4.7641 2.1505 5.3803 C 0 0 0 0 0 0 -4.8970 2.9974 -0.2592 Cl 0 0 0 0 0 0 2.3917 1.6717 3.5443 H 0 0 0 0 0 0 4.3718 0.1733 3.6379 H 0 0 0 0 0 0 6.5343 0.9024 2.6617 H 0 0 0 0 0 0 4.7262 4.6434 1.4796 H 0 0 0 0 0 0 2.5727 3.9094 2.4721 H 0 0 0 0 0 0 7.7421 3.6514 2.1998 H 0 0 0 0 0 0 6.9297 4.1360 0.7338 H 0 0 0 0 0 0 9.5304 2.1464 1.9389 H 0 0 0 0 0 0 10.7470 0.4187 0.6442 H 0 0 0 0 0 0 9.7569 -0.4962 -1.4459 H 0 0 0 0 0 0 7.5743 0.2945 -2.2387 H 0 0 0 0 0 0 5.2870 0.3835 -1.7377 H 0 0 0 0 0 0 5.7184 1.6179 -2.9324 H 0 0 0 0 0 0 3.5202 1.4861 0.1176 H 0 0 0 0 0 0 1.5542 2.7430 -1.5346 H 0 0 0 0 0 0 -0.1711 3.9844 -0.6472 H 0 0 0 0 0 0 -2.5826 4.4964 -0.8004 H 0 0 0 0 0 0 -1.1204 -0.0230 0.6646 H 0 0 0 0 0 0 -6.5585 1.2787 1.3491 H 0 0 0 0 0 0 -6.6494 -0.2448 2.2261 H 0 0 0 0 0 0 -7.1710 0.9650 4.1771 H 0 0 0 0 0 0 -6.8775 2.5052 3.3338 H 0 0 0 0 0 0 -2.0690 0.5094 3.0408 H 0 0 0 0 0 0 -1.4025 1.4909 5.2274 H 0 0 0 0 0 0 -3.1062 2.5281 6.7170 H 0 0 0 0 0 0 -5.5120 2.5874 6.0258 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 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 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 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 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03293290 > 10.8491 > 8.93081e-05 > 1 $$$$ ZINC03295146 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 1.9796 0.0436 4.4665 C 0 0 0 0 0 0 2.2521 1.3098 3.9133 C 0 0 0 0 0 0 1.3949 1.8513 2.9356 C 0 0 0 0 0 0 0.2613 1.1283 2.5091 C 0 0 0 0 0 0 -0.0083 -0.1404 3.0637 C 0 0 0 0 0 0 0.8495 -0.6813 4.0413 C 0 0 0 0 0 0 -0.6577 1.7076 1.4513 C 0 0 0 0 0 0 -0.2177 1.3028 0.0350 C 0 0 0 0 0 0 -1.1170 1.8664 -1.0636 C 0 0 0 0 0 0 -2.0953 2.5734 -0.8201 O 0 0 0 0 0 0 -0.7136 1.5003 -2.2871 O 0 0 0 0 0 0 -1.4443 1.9482 -3.4154 C 0 0 0 0 0 0 -0.8056 1.3862 -4.6896 C 0 0 0 0 0 0 -1.5526 1.8268 -5.9565 C 0 0 0 0 0 0 -0.9275 1.2973 -7.1564 N 0 0 0 0 0 0 -1.1931 0.0651 -7.7652 C 0 0 0 0 0 0 -0.4107 -0.1301 -8.8820 C 0 0 0 0 0 0 0.3587 1.0638 -8.9737 C 0 0 0 0 0 0 0.0501 1.9424 -7.9065 C 0 0 0 0 0 0 0.6134 3.1663 -7.7021 N 0 0 0 0 0 0 1.5343 3.5041 -8.6383 C 0 0 0 0 0 0 2.1928 4.7471 -8.5347 C 0 0 0 0 0 0 3.1538 5.1456 -9.4816 C 0 0 0 0 0 0 3.4699 4.2952 -10.5542 C 0 0 0 0 0 0 2.8228 3.0519 -10.6734 C 0 0 0 0 0 0 1.8568 2.6358 -9.7338 C 0 0 0 0 0 0 1.2614 1.4257 -9.8971 N 0 0 0 0 0 0 -0.3378 -1.4641 -10.0407 S 0 0 0 0 0 0 1.0724 -1.8257 -10.2595 O 0 0 0 0 0 0 -1.2998 -2.4959 -9.6123 O 0 0 0 0 0 0 -0.9726 -0.7255 -11.5430 C 0 0 0 0 0 0 -2.3640 -0.6841 -11.7637 C 0 0 0 0 0 0 -2.8665 -0.0770 -12.9330 C 0 0 0 0 0 0 -1.9792 0.4880 -13.8716 C 0 0 0 0 0 0 -0.5886 0.4467 -13.6452 C 0 0 0 0 0 0 -0.0824 -0.1608 -12.4782 C 0 0 0 0 0 0 -2.5969 1.2343 -15.2975 Cl 0 0 0 0 0 0 -2.1408 -0.8327 -7.2684 N 0 0 0 0 0 0 2.6372 -0.3714 5.2166 H 0 0 0 0 0 0 3.1191 1.8660 4.2389 H 0 0 0 0 0 0 1.6114 2.8227 2.5148 H 0 0 0 0 0 0 -0.8725 -0.7033 2.7416 H 0 0 0 0 0 0 0.6403 -1.6528 4.4651 H 0 0 0 0 0 0 -0.6731 2.7945 1.5462 H 0 0 0 0 0 0 -1.6785 1.3717 1.6406 H 0 0 0 0 0 0 -0.2081 0.2165 -0.0529 H 0 0 0 0 0 0 0.8012 1.6438 -0.1472 H 0 0 0 0 0 0 -2.4817 1.6195 -3.3363 H 0 0 0 0 0 0 -1.4466 3.0391 -3.4428 H 0 0 0 0 0 0 0.2334 1.7141 -4.7473 H 0 0 0 0 0 0 -0.7846 0.2970 -4.6362 H 0 0 0 0 0 0 -2.5927 1.5014 -5.9266 H 0 0 0 0 0 0 -1.5702 2.9154 -6.0259 H 0 0 0 0 0 0 1.9544 5.4051 -7.7120 H 0 0 0 0 0 0 3.6472 6.1019 -9.3826 H 0 0 0 0 0 0 4.2084 4.5929 -11.2848 H 0 0 0 0 0 0 3.0724 2.4010 -11.4985 H 0 0 0 0 0 0 -3.0352 -1.1226 -11.0390 H 0 0 0 0 0 0 -3.9313 -0.0447 -13.1124 H 0 0 0 0 0 0 0.0884 0.8813 -14.3662 H 0 0 0 0 0 0 0.9820 -0.1949 -12.2912 H 0 0 0 0 0 0 -2.6823 -0.7441 -6.4211 H 0 0 0 0 0 0 -2.2425 -1.7402 -7.7221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 19 1 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 28 1 0 0 0 18 27 2 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 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 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03295146 > 85.4368 > 8.04119e-05 > 1 $$$$ ZINC03296326 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 4.2592 -5.5217 -3.6544 C 0 0 0 0 0 0 4.4454 -6.5697 -2.5563 C 0 0 0 0 0 0 4.2527 -5.9296 -1.3048 O 0 0 0 0 0 0 4.3958 -6.6763 -0.1512 C 0 0 0 0 0 0 4.7073 -8.0584 -0.1332 C 0 0 0 0 0 0 4.8333 -8.7437 1.0901 C 0 0 0 0 0 0 4.6504 -8.0582 2.3045 C 0 0 0 0 0 0 4.3402 -6.6858 2.2993 C 0 0 0 0 0 0 4.2113 -5.9936 1.0718 C 0 0 0 0 0 0 3.9031 -4.6153 0.9548 N 0 0 0 0 0 0 3.6016 -3.6893 1.8799 C 0 0 0 0 0 0 3.5640 -3.9019 3.0908 O 0 0 0 0 0 0 3.2501 -2.2893 1.3553 C 0 0 1 0 0 0 3.4781 -1.5872 2.1585 H 0 0 0 0 0 0 4.0796 -1.9115 0.1187 C 0 0 0 0 0 0 3.6961 -2.3085 -1.1867 C 0 0 0 0 0 0 4.4698 -1.9363 -2.3016 C 0 0 0 0 0 0 5.6347 -1.1670 -2.1264 C 0 0 0 0 0 0 6.0236 -0.7671 -0.8343 C 0 0 0 0 0 0 5.2489 -1.1364 0.2821 C 0 0 0 0 0 0 1.4698 -2.1567 1.0032 S 0 0 0 0 0 0 1.2731 -0.3567 0.7268 C 0 0 0 0 0 0 2.0954 0.5234 1.2171 N 0 0 0 0 0 0 1.8882 1.8820 0.9702 C 0 0 0 0 0 0 2.7847 2.8256 1.5116 C 0 0 0 0 0 0 2.5943 4.2014 1.2777 C 0 0 0 0 0 0 1.5056 4.6408 0.5001 C 0 0 0 0 0 0 0.6076 3.7021 -0.0442 C 0 0 0 0 0 0 0.7991 2.3229 0.1913 C 0 0 0 0 0 0 -0.1306 1.2932 -0.3781 C 0 0 0 0 0 0 -1.0759 1.6510 -1.0866 O 0 0 0 0 0 0 0.1436 -0.0053 -0.0752 N 0 0 0 0 0 0 -0.6941 -1.0678 -0.6845 C 0 0 0 0 0 0 -0.0701 -1.7451 -1.9040 C 0 0 0 0 0 0 0.5746 -0.9908 -2.9098 C 0 0 0 0 0 0 1.1596 -1.6352 -4.0168 C 0 0 0 0 0 0 1.1024 -3.0371 -4.1287 C 0 0 0 0 0 0 0.4548 -3.7944 -3.1344 C 0 0 0 0 0 0 -0.1331 -3.1499 -2.0288 C 0 0 0 0 0 0 4.9888 -4.7182 -3.5521 H 0 0 0 0 0 0 4.3831 -5.9639 -4.6428 H 0 0 0 0 0 0 3.2646 -5.0790 -3.6054 H 0 0 0 0 0 0 5.4487 -6.9941 -2.6197 H 0 0 0 0 0 0 3.7213 -7.3753 -2.6875 H 0 0 0 0 0 0 4.8543 -8.6171 -1.0443 H 0 0 0 0 0 0 5.0713 -9.7976 1.0968 H 0 0 0 0 0 0 4.7480 -8.5831 3.2439 H 0 0 0 0 0 0 4.2086 -6.1892 3.2482 H 0 0 0 0 0 0 3.9121 -4.2811 0.0003 H 0 0 0 0 0 0 2.8021 -2.8937 -1.3535 H 0 0 0 0 0 0 4.1628 -2.2374 -3.2929 H 0 0 0 0 0 0 6.2269 -0.8788 -2.9830 H 0 0 0 0 0 0 6.9151 -0.1717 -0.6993 H 0 0 0 0 0 0 5.5566 -0.8157 1.2675 H 0 0 0 0 0 0 3.6224 2.4953 2.1090 H 0 0 0 0 0 0 3.2847 4.9194 1.6956 H 0 0 0 0 0 0 1.3592 5.6962 0.3199 H 0 0 0 0 0 0 -0.2269 4.0397 -0.6430 H 0 0 0 0 0 0 -0.9895 -1.8048 0.0624 H 0 0 0 0 0 0 -1.6577 -0.6771 -1.0156 H 0 0 0 0 0 0 0.6222 0.0866 -2.8465 H 0 0 0 0 0 0 1.6496 -1.0503 -4.7818 H 0 0 0 0 0 0 1.5490 -3.5299 -4.9801 H 0 0 0 0 0 0 0.4057 -4.8703 -3.2204 H 0 0 0 0 0 0 -0.6261 -3.7427 -1.2715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 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 15 1 0 0 0 13 21 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 32 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03296326 > 13_R_21_11_15_14 > 9.65517 > 0.000104009 > 1 > 13_R_21_11_15_14 $$$$ ZINC03297399 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -5.3872 1.9269 5.0910 C 0 0 0 0 0 0 -4.0370 2.5628 5.1860 C 0 0 0 0 0 0 -2.8698 2.2161 4.5728 C 0 0 0 0 0 0 -1.8537 3.1252 4.9822 C 0 0 0 0 0 0 -2.4381 4.0300 5.8395 C 0 0 0 0 0 0 -3.7800 3.6729 5.9802 N 0 0 0 0 0 0 -4.7671 4.3496 6.8142 C 0 0 0 0 0 0 -5.4349 5.5125 6.0659 C 0 0 0 0 0 0 -6.4610 6.2259 6.9247 C 0 0 0 0 0 0 -7.8082 5.8071 6.9146 C 0 0 0 0 0 0 -8.7589 6.4657 7.7185 C 0 0 0 0 0 0 -8.3661 7.5438 8.5350 C 0 0 0 0 0 0 -7.0220 7.9637 8.5473 C 0 0 0 0 0 0 -6.0704 7.3060 7.7438 C 0 0 0 0 0 0 -1.8482 5.2121 6.5595 C 0 0 0 0 0 0 -0.4158 3.1426 4.5970 C 0 0 0 0 0 0 0.3974 3.9530 5.0477 O 0 0 0 0 0 0 0.0169 2.0755 3.5894 C 0 0 0 0 0 0 1.4027 2.1962 3.3053 O 0 0 0 0 0 0 1.9602 1.3686 2.4204 C 0 0 0 0 0 0 1.3330 0.4948 1.8200 O 0 0 0 0 0 0 3.4169 1.6148 2.2325 C 0 0 0 0 0 0 4.0997 2.6499 2.9200 C 0 0 0 0 0 0 5.4783 2.8626 2.7124 C 0 0 0 0 0 0 6.1903 2.0443 1.8141 C 0 0 0 0 0 0 5.5161 1.0140 1.1318 C 0 0 0 0 0 0 4.1415 0.7950 1.3374 C 0 0 0 0 0 0 6.3982 -0.0176 -0.0385 S 0 0 0 0 0 0 7.8169 0.3676 -0.0790 O 0 0 0 0 0 0 5.9917 -1.4170 0.1617 O 0 0 0 0 0 0 5.7343 0.4518 -1.5794 N 0 0 0 0 0 0 5.5170 -0.6310 -2.5308 C 0 0 0 0 0 0 5.3745 1.7122 -1.9070 C 0 0 0 0 0 0 4.1292 1.9682 -2.5258 C 0 0 0 0 0 0 3.7524 3.2844 -2.8568 C 0 0 0 0 0 0 4.6196 4.3575 -2.5782 C 0 0 0 0 0 0 5.8654 4.1113 -1.9711 C 0 0 0 0 0 0 6.2411 2.7952 -1.6398 C 0 0 0 0 0 0 -6.1506 2.6585 4.8262 H 0 0 0 0 0 0 -5.3971 1.1493 4.3272 H 0 0 0 0 0 0 -5.6677 1.4641 6.0374 H 0 0 0 0 0 0 -2.7607 1.3799 3.8969 H 0 0 0 0 0 0 -5.5188 3.6308 7.1392 H 0 0 0 0 0 0 -4.2885 4.6969 7.7296 H 0 0 0 0 0 0 -4.6836 6.2298 5.7344 H 0 0 0 0 0 0 -5.9176 5.1450 5.1598 H 0 0 0 0 0 0 -8.1184 4.9805 6.2916 H 0 0 0 0 0 0 -9.7903 6.1442 7.7088 H 0 0 0 0 0 0 -9.0958 8.0492 9.1511 H 0 0 0 0 0 0 -6.7208 8.7912 9.1734 H 0 0 0 0 0 0 -5.0410 7.6345 7.7600 H 0 0 0 0 0 0 -1.1928 5.7815 5.9006 H 0 0 0 0 0 0 -2.5984 5.9130 6.9197 H 0 0 0 0 0 0 -1.2553 4.8839 7.4132 H 0 0 0 0 0 0 -0.5660 2.1929 2.6750 H 0 0 0 0 0 0 -0.1954 1.0878 4.0004 H 0 0 0 0 0 0 3.5742 3.2942 3.6123 H 0 0 0 0 0 0 5.9882 3.6556 3.2406 H 0 0 0 0 0 0 7.2455 2.2007 1.6421 H 0 0 0 0 0 0 3.6548 -0.0029 0.7935 H 0 0 0 0 0 0 4.5923 -1.1594 -2.2982 H 0 0 0 0 0 0 5.4701 -0.2709 -3.5590 H 0 0 0 0 0 0 6.3363 -1.3493 -2.4739 H 0 0 0 0 0 0 3.4465 1.1583 -2.7366 H 0 0 0 0 0 0 2.7958 3.4700 -3.3232 H 0 0 0 0 0 0 4.3315 5.3676 -2.8326 H 0 0 0 0 0 0 6.5371 4.9311 -1.7618 H 0 0 0 0 0 0 7.2066 2.6229 -1.1861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 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 45 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 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 55 1 0 0 0 18 56 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 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03297399 > 11.6188 > 8.4862e-05 > 1 $$$$ ZINC03297614 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 6.3018 -6.7350 -3.5772 C 0 0 0 0 0 0 5.3637 -5.6740 -3.6080 O 0 0 0 0 0 0 5.7438 -4.4611 -3.1936 C 0 0 0 0 0 0 6.8693 -4.1683 -2.7824 O 0 0 0 0 0 0 4.6082 -3.4349 -3.2913 C 0 0 0 0 0 0 5.0037 -2.1382 -2.7707 N 0 0 0 0 0 0 5.6306 -1.2419 -3.6528 C 0 0 0 0 0 0 5.7655 -1.5571 -4.8388 O 0 0 0 0 0 0 6.0974 0.0289 -3.0637 C 0 0 0 0 0 0 5.9082 0.2531 -1.7154 C 0 0 0 0 0 0 5.3071 -0.6957 -0.8787 N 0 0 0 0 0 0 4.8278 -1.9186 -1.4013 C 0 0 0 0 0 0 4.2965 -2.7732 -0.6864 O 0 0 0 0 0 0 5.0315 -0.4946 0.5369 C 0 0 0 0 0 0 3.5752 -0.1976 0.8704 C 0 0 0 0 0 0 2.9089 -0.9444 1.8644 C 0 0 0 0 0 0 1.5630 -0.6684 2.1747 C 0 0 0 0 0 0 0.8786 0.3574 1.4947 C 0 0 0 0 0 0 1.5404 1.1071 0.5033 C 0 0 0 0 0 0 2.8858 0.8305 0.1920 C 0 0 0 0 0 0 6.2703 1.4557 -1.1114 N 0 0 0 0 0 0 6.7387 1.0800 -3.9367 C 0 0 0 0 0 0 7.4562 1.9863 -3.4910 O 0 0 0 0 0 0 6.4868 1.0705 -5.4530 C 0 0 0 0 0 0 6.8316 2.3274 -6.0168 O 0 0 0 0 0 0 6.6920 2.5191 -7.3361 C 0 0 0 0 0 0 6.2675 1.6405 -8.0920 O 0 0 0 0 0 0 7.1043 3.8972 -7.7792 C 0 0 0 0 0 0 7.8695 4.6962 -6.8888 C 0 0 0 0 0 0 8.3078 5.9830 -7.2498 C 0 0 0 0 0 0 7.9936 6.4973 -8.5169 C 0 0 0 0 0 0 7.2340 5.7271 -9.4132 C 0 0 0 0 0 0 6.7706 4.4388 -9.0600 C 0 0 0 0 0 0 6.0335 3.7546 -9.9635 N 0 0 0 0 0 0 5.1946 4.0861 -10.9624 C 0 0 0 0 0 0 4.4079 5.2570 -10.9041 C 0 0 0 0 0 0 3.5258 5.5730 -11.9557 C 0 0 0 0 0 0 3.4207 4.7172 -13.0691 C 0 0 0 0 0 0 4.1967 3.5434 -13.1266 C 0 0 0 0 0 0 5.0784 3.2276 -12.0742 C 0 0 0 0 0 0 7.1625 -6.5110 -4.2088 H 0 0 0 0 0 0 6.6537 -6.9127 -2.5601 H 0 0 0 0 0 0 5.8393 -7.6515 -3.9432 H 0 0 0 0 0 0 3.7321 -3.7638 -2.7319 H 0 0 0 0 0 0 4.2902 -3.2962 -4.3245 H 0 0 0 0 0 0 5.6705 0.2994 0.9142 H 0 0 0 0 0 0 5.3802 -1.3944 1.0490 H 0 0 0 0 0 0 3.4241 -1.7391 2.3846 H 0 0 0 0 0 0 1.0550 -1.2468 2.9326 H 0 0 0 0 0 0 -0.1541 0.5677 1.7327 H 0 0 0 0 0 0 1.0159 1.8943 -0.0185 H 0 0 0 0 0 0 3.3883 1.4111 -0.5682 H 0 0 0 0 0 0 6.2795 1.5872 -0.1111 H 0 0 0 0 0 0 6.8568 2.1022 -1.6388 H 0 0 0 0 0 0 7.0897 0.2877 -5.9153 H 0 0 0 0 0 0 5.4353 0.8589 -5.6520 H 0 0 0 0 0 0 8.1454 4.3290 -5.9104 H 0 0 0 0 0 0 8.8929 6.5705 -6.5565 H 0 0 0 0 0 0 8.3353 7.4804 -8.8054 H 0 0 0 0 0 0 7.0100 6.1366 -10.3875 H 0 0 0 0 0 0 6.0573 2.7537 -9.7935 H 0 0 0 0 0 0 4.4718 5.9142 -10.0494 H 0 0 0 0 0 0 2.9281 6.4710 -11.9045 H 0 0 0 0 0 0 2.7439 4.9590 -13.8760 H 0 0 0 0 0 0 4.1172 2.8835 -13.9778 H 0 0 0 0 0 0 5.6700 2.3256 -12.1315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 44 1 0 0 0 5 45 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 22 1 0 0 0 10 11 1 0 0 0 10 21 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 46 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 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 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 2 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 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC03297614 > 20.355 > 6.57499e-05 > 1 $$$$ ZINC03298386 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 5.6362 0.7403 -1.4532 C 0 0 0 0 0 0 4.6969 1.0371 -0.4342 O 0 0 0 0 0 0 3.3562 0.9046 -0.8712 C 0 0 0 0 0 0 2.4294 1.2083 0.3105 C 0 0 0 0 0 0 1.0284 1.1955 -0.0849 N 0 0 0 0 0 0 0.1981 2.2255 -0.3567 C 0 0 0 0 0 0 -1.0307 1.8443 -0.7135 N 0 0 0 0 0 0 -1.0165 0.4695 -0.6575 N 0 0 0 0 0 0 0.2183 0.1363 -0.2716 C 0 0 0 0 0 0 0.7786 -1.5220 -0.0414 S 0 0 0 0 0 0 -0.8013 -2.4052 -0.2170 C 0 0 0 0 0 0 -0.6451 -3.9074 -0.0384 C 0 0 0 0 0 0 -1.0650 -4.5200 1.0848 C 0 0 0 0 0 0 -0.9174 -5.9745 1.3053 C 0 0 0 0 0 0 -1.3095 -6.5191 2.3343 O 0 0 0 0 0 0 -0.3208 -6.6796 0.2994 O 0 0 0 0 0 0 0.1246 -6.0998 -0.8684 C 0 0 0 0 0 0 -0.0090 -4.7047 -1.1028 C 0 0 0 0 0 0 0.4555 -4.1452 -2.3202 C 0 0 0 0 0 0 1.0445 -4.9954 -3.2707 C 0 0 0 0 0 0 1.1744 -6.3567 -3.0372 C 0 0 0 0 0 0 0.7209 -6.9346 -1.8403 C 0 0 0 0 0 0 1.8341 -7.0579 -4.1926 C 0 0 0 0 0 0 1.9173 -5.9655 -5.2860 C 0 0 0 0 0 0 1.6014 -4.6079 -4.6129 C 0 0 0 0 0 0 0.6195 3.6592 -0.2618 C 0 0 0 0 0 0 0.8804 3.9139 1.1105 O 0 0 0 0 0 0 1.6101 5.0421 1.3980 C 0 0 0 0 0 0 1.3544 6.2760 0.7550 C 0 0 0 0 0 0 2.1202 7.4138 1.0683 C 0 0 0 0 0 0 3.1446 7.3259 2.0271 C 0 0 0 0 0 0 3.3970 6.1010 2.6727 C 0 0 0 0 0 0 2.6346 4.9507 2.3734 C 0 0 0 0 0 0 2.9369 3.6755 3.0513 C 0 0 0 0 0 0 1.9256 2.9410 3.7104 C 0 0 0 0 0 0 2.2115 1.7065 4.3248 C 0 0 0 0 0 0 3.5201 1.1905 4.2903 C 0 0 0 0 0 0 4.5392 1.9140 3.6440 C 0 0 0 0 0 0 4.2478 3.1491 3.0328 C 0 0 0 0 0 0 6.6477 0.8607 -1.0649 H 0 0 0 0 0 0 5.5306 -0.2883 -1.8007 H 0 0 0 0 0 0 5.5213 1.4118 -2.3051 H 0 0 0 0 0 0 3.1790 -0.1049 -1.2456 H 0 0 0 0 0 0 3.1642 1.6004 -1.6897 H 0 0 0 0 0 0 2.6806 2.1801 0.7281 H 0 0 0 0 0 0 2.5794 0.4857 1.1135 H 0 0 0 0 0 0 -1.4778 -2.0166 0.5457 H 0 0 0 0 0 0 -1.2681 -2.1891 -1.1788 H 0 0 0 0 0 0 -1.5253 -3.9531 1.8799 H 0 0 0 0 0 0 0.3723 -3.0895 -2.5286 H 0 0 0 0 0 0 0.8238 -7.9952 -1.6637 H 0 0 0 0 0 0 1.2561 -7.9240 -4.5171 H 0 0 0 0 0 0 2.8269 -7.3936 -3.8910 H 0 0 0 0 0 0 1.1426 -6.1663 -6.0272 H 0 0 0 0 0 0 2.8706 -5.9659 -5.8151 H 0 0 0 0 0 0 0.8856 -4.0186 -5.1872 H 0 0 0 0 0 0 2.5062 -4.0162 -4.4697 H 0 0 0 0 0 0 1.5057 3.8188 -0.8782 H 0 0 0 0 0 0 -0.1822 4.2991 -0.6322 H 0 0 0 0 0 0 0.5619 6.3679 0.0278 H 0 0 0 0 0 0 1.9183 8.3548 0.5771 H 0 0 0 0 0 0 3.7343 8.1976 2.2724 H 0 0 0 0 0 0 4.1825 6.0429 3.4122 H 0 0 0 0 0 0 0.9158 3.3253 3.7344 H 0 0 0 0 0 0 1.4249 1.1552 4.8192 H 0 0 0 0 0 0 3.7414 0.2416 4.7575 H 0 0 0 0 0 0 5.5444 1.5194 3.6099 H 0 0 0 0 0 0 5.0357 3.6871 2.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 9 1 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 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 47 1 0 0 0 11 48 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 49 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 50 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 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 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03298386 > 25.7922 > 8.24921e-05 > 1 $$$$ ZINC03300473 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.9138 -0.8038 1.1063 C 0 0 0 0 0 0 2.9441 0.4360 0.1975 C 0 0 0 0 0 0 4.3370 1.0834 0.1682 C 0 0 0 0 0 0 2.4283 0.1531 -1.1513 N 0 0 0 0 0 0 1.3145 0.8104 -1.5462 C 0 0 0 0 0 0 1.3287 1.5689 -2.7365 C 0 0 0 0 0 0 0.1748 2.2583 -3.1578 C 0 0 0 0 0 0 -1.0044 2.1937 -2.3910 C 0 0 0 0 0 0 -1.0274 1.4378 -1.2032 C 0 0 0 0 0 0 0.1273 0.7491 -0.7828 C 0 0 0 0 0 0 3.0134 -0.8124 -1.8940 C 0 0 0 0 0 0 2.4452 -2.1008 -1.9407 C 0 0 0 0 0 0 3.0483 -3.1176 -2.7037 C 0 0 0 0 0 0 4.2302 -2.8625 -3.4284 C 0 0 0 0 0 0 4.7880 -1.5621 -3.4011 C 0 0 0 0 0 0 4.1816 -0.5468 -2.6370 C 0 0 0 0 0 0 4.7713 -3.9395 -4.1773 N 0 0 0 0 0 0 6.0097 -4.1035 -4.6741 C 0 0 0 0 0 0 6.9239 -3.2913 -4.5510 O 0 0 0 0 0 0 6.2699 -5.4127 -5.4347 C 0 0 0 0 0 0 6.4515 -6.5047 -4.5325 O 0 0 0 0 0 0 5.4028 -7.1062 -3.9317 C 0 0 0 0 0 0 4.2388 -6.7634 -4.1469 O 0 0 0 0 0 0 5.8195 -8.2013 -2.9889 C 0 0 0 0 0 0 7.1520 -8.6889 -3.0481 C 0 0 0 0 0 0 7.5897 -9.7291 -2.2077 C 0 0 0 0 0 0 6.7019 -10.3113 -1.2897 C 0 0 0 0 0 0 5.3792 -9.8434 -1.2082 C 0 0 0 0 0 0 4.9296 -8.7891 -2.0356 C 0 0 0 0 0 0 3.5152 -8.3615 -1.8372 C 0 0 0 0 0 0 2.5891 -9.0642 -2.2423 O 0 0 0 0 0 0 3.2753 -7.0911 -1.0816 C 0 0 0 0 0 0 4.3341 -6.3342 -0.5203 C 0 0 0 0 0 0 4.0668 -5.1531 0.1998 C 0 0 0 0 0 0 2.7402 -4.7186 0.3757 C 0 0 0 0 0 0 1.6802 -5.4584 -0.1793 C 0 0 0 0 0 0 1.9474 -6.6358 -0.9049 C 0 0 0 0 0 0 3.6040 -1.5728 0.7582 H 0 0 0 0 0 0 3.1996 -0.5458 2.1262 H 0 0 0 0 0 0 1.9158 -1.2402 1.1456 H 0 0 0 0 0 0 2.2880 1.1759 0.6596 H 0 0 0 0 0 0 4.3472 1.9622 -0.4771 H 0 0 0 0 0 0 4.6349 1.4072 1.1655 H 0 0 0 0 0 0 5.1002 0.3917 -0.1883 H 0 0 0 0 0 0 2.2292 1.6250 -3.3299 H 0 0 0 0 0 0 0.1969 2.8361 -4.0699 H 0 0 0 0 0 0 -1.8900 2.7220 -2.7142 H 0 0 0 0 0 0 -1.9309 1.3838 -0.6139 H 0 0 0 0 0 0 0.0964 0.1667 0.1256 H 0 0 0 0 0 0 1.5459 -2.3132 -1.3824 H 0 0 0 0 0 0 2.5992 -4.1004 -2.7113 H 0 0 0 0 0 0 5.6774 -1.3157 -3.9605 H 0 0 0 0 0 0 4.6166 0.4411 -2.6244 H 0 0 0 0 0 0 4.1711 -4.7498 -4.2757 H 0 0 0 0 0 0 5.4661 -5.6067 -6.1475 H 0 0 0 0 0 0 7.1814 -5.3028 -6.0229 H 0 0 0 0 0 0 7.8648 -8.2804 -3.7505 H 0 0 0 0 0 0 8.6076 -10.0860 -2.2747 H 0 0 0 0 0 0 7.0339 -11.1158 -0.6488 H 0 0 0 0 0 0 4.7021 -10.2976 -0.4973 H 0 0 0 0 0 0 5.3624 -6.6489 -0.6256 H 0 0 0 0 0 0 4.8808 -4.5806 0.6214 H 0 0 0 0 0 0 2.5363 -3.8143 0.9304 H 0 0 0 0 0 0 0.6610 -5.1238 -0.0483 H 0 0 0 0 0 0 1.1221 -7.1964 -1.3228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 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 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M END > ZINC03300473 > 2.93117 > 8.84841e-05 > 1 $$$$ ZINC03303943 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.2408 6.8411 -2.7280 C 0 0 0 0 0 0 0.6344 5.6065 -2.6648 C 0 0 0 0 0 0 2.0295 5.7345 -2.4947 C 0 0 0 0 0 0 2.8409 4.5843 -2.4258 C 0 0 0 0 0 0 2.2546 3.3063 -2.5176 C 0 0 0 0 0 0 0.8672 3.1770 -2.7253 C 0 0 0 0 0 0 0.0553 4.3262 -2.7874 C 0 0 0 0 0 0 3.2848 1.8337 -2.4059 S 0 0 0 0 0 0 4.5006 2.0750 -3.1948 O 0 0 0 0 0 0 2.4444 0.6522 -2.6588 O 0 0 0 0 0 0 3.7772 1.7415 -0.7492 N 0 0 1 0 0 0 4.5963 2.8403 -0.2125 C 0 0 0 0 0 0 5.4978 2.4151 0.9327 C 0 0 0 0 0 0 5.2742 2.9074 2.2360 C 0 0 0 0 0 0 6.1073 2.4988 3.2964 C 0 0 0 0 0 0 7.1621 1.5974 3.0583 C 0 0 0 0 0 0 7.3838 1.1012 1.7596 C 0 0 0 0 0 0 6.5518 1.5078 0.6977 C 0 0 0 0 0 0 7.9602 1.2051 4.0784 F 0 0 0 0 0 0 2.8559 1.0928 0.2027 C 0 0 0 0 0 0 1.5745 1.8725 0.4825 C 0 0 0 0 0 0 1.6424 2.9241 1.1150 O 0 0 0 0 0 0 0.4530 1.3561 -0.0476 N 0 0 0 0 0 0 -0.8697 1.8765 -0.0554 C 0 0 0 0 0 0 -1.3133 2.9289 0.7799 C 0 0 0 0 0 0 -2.6377 3.3993 0.6937 C 0 0 0 0 0 0 -3.5479 2.8228 -0.2251 C 0 0 0 0 0 0 -3.1049 1.7661 -1.0427 C 0 0 0 0 0 0 -1.7821 1.2933 -0.9582 C 0 0 0 0 0 0 -4.8559 3.2241 -0.3820 O 0 0 0 0 0 0 -5.3403 4.2847 0.4332 C 0 0 0 0 0 0 -6.7893 4.6257 0.1336 C 0 0 0 0 0 0 -7.3389 4.3726 -1.1417 C 0 0 0 0 0 0 -8.6788 4.7098 -1.4171 C 0 0 0 0 0 0 -9.4740 5.3073 -0.4202 C 0 0 0 0 0 0 -8.9281 5.5696 0.8511 C 0 0 0 0 0 0 -7.5882 5.2322 1.1262 C 0 0 0 0 0 0 -0.3635 7.1638 -3.7621 H 0 0 0 0 0 0 -1.2282 6.6382 -2.3117 H 0 0 0 0 0 0 0.1992 7.6621 -2.1611 H 0 0 0 0 0 0 2.4819 6.7129 -2.4169 H 0 0 0 0 0 0 3.9097 4.6776 -2.3091 H 0 0 0 0 0 0 0.4266 2.1966 -2.8229 H 0 0 0 0 0 0 -1.0115 4.2185 -2.9252 H 0 0 0 0 0 0 5.2432 3.2241 -1.0025 H 0 0 0 0 0 0 3.9566 3.6702 0.0906 H 0 0 0 0 0 0 4.4594 3.5916 2.4282 H 0 0 0 0 0 0 5.9391 2.8723 4.2956 H 0 0 0 0 0 0 8.1917 0.4068 1.5826 H 0 0 0 0 0 0 6.7177 1.1200 -0.2978 H 0 0 0 0 0 0 3.3583 0.9199 1.1539 H 0 0 0 0 0 0 2.6152 0.0967 -0.1700 H 0 0 0 0 0 0 0.5968 0.5238 -0.6007 H 0 0 0 0 0 0 -0.6581 3.3969 1.4984 H 0 0 0 0 0 0 -2.9271 4.2072 1.3475 H 0 0 0 0 0 0 -3.7914 1.3150 -1.7441 H 0 0 0 0 0 0 -1.4760 0.4843 -1.6055 H 0 0 0 0 0 0 -5.2564 4.0070 1.4853 H 0 0 0 0 0 0 -4.7455 5.1850 0.2713 H 0 0 0 0 0 0 -6.7331 3.9167 -1.9117 H 0 0 0 0 0 0 -9.0953 4.5099 -2.3937 H 0 0 0 0 0 0 -10.5018 5.5656 -0.6315 H 0 0 0 0 0 0 -9.5373 6.0303 1.6154 H 0 0 0 0 0 0 -7.1754 5.4389 2.1029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 12 13 1 0 0 0 12 45 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03303943 > -20.1376 > 9.42304e-05 > 1 > 11_S_8_20_12 $$$$ ZINC03304620 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -12.7811 10.4118 1.3687 C 0 0 0 0 0 0 -11.7140 10.1546 2.3755 C 0 0 0 0 0 0 -10.4331 9.6871 2.2988 C 0 0 0 0 0 0 -9.9252 9.6683 3.6310 C 0 0 0 0 0 0 -10.9396 10.1429 4.4247 C 0 0 0 0 0 0 -12.0338 10.4345 3.6664 O 0 0 0 0 0 0 -11.0916 10.3954 5.8891 C 0 0 0 0 0 0 -8.5973 9.2701 4.1465 C 0 0 0 0 0 0 -8.1668 9.6361 5.2414 O 0 0 0 0 0 0 -7.8924 8.4422 3.3735 N 0 0 0 0 0 0 -6.6335 7.9957 3.7925 N 0 0 0 0 0 0 -5.9457 7.1490 3.0251 C 0 0 0 0 0 0 -6.3863 6.7401 1.9484 O 0 0 0 0 0 0 -4.5838 6.6763 3.5345 C 0 0 1 0 0 0 -4.1743 7.4651 4.1694 H 0 0 0 0 0 0 -4.6842 5.3781 4.3641 C 0 0 0 0 0 0 -3.3707 4.9002 4.9600 C 0 0 0 0 0 0 -2.6255 3.8909 4.3140 C 0 0 0 0 0 0 -1.3907 3.4715 4.8447 C 0 0 0 0 0 0 -0.9002 4.0530 6.0295 C 0 0 0 0 0 0 -1.6442 5.0556 6.6811 C 0 0 0 0 0 0 -2.8766 5.4800 6.1472 C 0 0 0 0 0 0 -3.7011 6.4789 2.3919 N 0 0 0 0 0 0 -2.3961 6.9032 2.3115 C 0 0 0 0 0 0 -1.7946 7.5711 3.1490 O 0 0 0 0 0 0 -1.8805 6.4525 1.1713 O 0 0 0 0 0 0 -0.4881 6.6004 0.9372 C 0 0 0 0 0 0 0.0047 5.5323 -0.0519 C 0 0 2 0 0 0 -0.0756 4.1084 0.4916 C 0 0 0 0 0 0 -1.2302 3.4017 0.8789 C 0 0 0 0 0 0 -1.0822 2.0823 1.3598 C 0 0 0 0 0 0 0.1987 1.4880 1.4448 C 0 0 0 0 0 0 1.3488 2.2021 1.0427 C 0 0 0 0 0 0 1.1896 3.5145 0.5637 C 0 0 0 0 0 0 2.1720 4.4670 0.0666 C 0 0 0 0 0 0 1.5016 5.6373 -0.3058 C 0 0 0 0 0 0 2.1984 6.7366 -0.8415 C 0 0 0 0 0 0 3.5990 6.6341 -0.9900 C 0 0 0 0 0 0 4.2780 5.4522 -0.6097 C 0 0 0 0 0 0 3.5661 4.3545 -0.0775 C 0 0 0 0 0 0 -13.0686 11.4632 1.3729 H 0 0 0 0 0 0 -12.4419 10.1572 0.3647 H 0 0 0 0 0 0 -13.6684 9.8179 1.5878 H 0 0 0 0 0 0 -9.9228 9.3974 1.3922 H 0 0 0 0 0 0 -10.4132 11.1837 6.2154 H 0 0 0 0 0 0 -12.1086 10.7025 6.1336 H 0 0 0 0 0 0 -10.8632 9.4970 6.4623 H 0 0 0 0 0 0 -8.1557 8.0559 2.4764 H 0 0 0 0 0 0 -6.3703 8.3969 4.6848 H 0 0 0 0 0 0 -5.3897 5.5215 5.1841 H 0 0 0 0 0 0 -5.1082 4.5795 3.7529 H 0 0 0 0 0 0 -2.9881 3.4476 3.3984 H 0 0 0 0 0 0 -0.8157 2.7103 4.3372 H 0 0 0 0 0 0 0.0494 3.7348 6.4342 H 0 0 0 0 0 0 -1.2644 5.5067 7.5862 H 0 0 0 0 0 0 -3.4322 6.2599 6.6469 H 0 0 0 0 0 0 -4.0808 6.0209 1.5776 H 0 0 0 0 0 0 0.0746 6.5094 1.8684 H 0 0 0 0 0 0 -0.3026 7.6002 0.5443 H 0 0 0 0 0 0 -0.5314 5.5962 -0.9990 H 0 0 0 0 0 0 -2.2076 3.8562 0.8142 H 0 0 0 0 0 0 -1.9540 1.5226 1.6668 H 0 0 0 0 0 0 0.2981 0.4779 1.8148 H 0 0 0 0 0 0 2.3279 1.7498 1.0970 H 0 0 0 0 0 0 1.6787 7.6383 -1.1313 H 0 0 0 0 0 0 4.1574 7.4649 -1.3970 H 0 0 0 0 0 0 5.3498 5.3875 -0.7290 H 0 0 0 0 0 0 4.0794 3.4491 0.2103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 44 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 45 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 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 50 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 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 27 59 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC03304620 > 14_R_23_12_16_15 > 28_ANS_27_29_36_60 > -32.4038 > 0.000129474 > 1 > 14_R_23_12_16_15 > 28_ANS_27_29_36_60 $$$$ ZINC03304653 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.4765 -5.3183 -2.1083 C 0 0 0 0 0 0 -6.6167 -5.6712 -0.9378 C 0 0 0 0 0 0 -6.9199 -6.4865 0.1351 C 0 0 0 0 0 0 -5.8459 -6.6206 1.0246 N 0 0 0 0 0 0 -4.7742 -5.9053 0.6741 C 0 0 0 0 0 0 -4.9949 -5.0316 -0.8382 S 0 0 0 0 0 0 -3.5813 -5.9116 1.4572 N 0 0 0 0 0 0 -3.1793 -7.1964 2.0716 C 0 0 0 0 0 0 -2.8559 -7.1499 3.5605 C 0 0 0 0 0 0 -1.6630 -7.7245 4.0494 C 0 0 0 0 0 0 -1.3626 -7.6672 5.4241 C 0 0 0 0 0 0 -2.2561 -7.0440 6.3163 C 0 0 0 0 0 0 -3.4541 -6.4827 5.8346 C 0 0 0 0 0 0 -3.7557 -6.5388 4.4606 C 0 0 0 0 0 0 -2.9238 -4.7427 1.6802 C 0 0 0 0 0 0 -3.4298 -3.6437 1.4378 O 0 0 0 0 0 0 -1.4907 -4.7537 2.2448 C 0 0 0 0 0 0 -0.4162 -3.4270 1.6014 S 0 0 0 0 0 0 -0.9713 -1.9693 2.5500 C 0 0 0 0 0 0 -1.4602 -0.8180 1.6689 C 0 0 0 0 0 0 -0.9278 0.2859 1.7667 O 0 0 0 0 0 0 -2.4851 -1.1106 0.8520 N 0 0 0 0 0 0 -3.1724 -0.3057 -0.0943 C 0 0 0 0 0 0 -4.3595 -0.8399 -0.6398 C 0 0 0 0 0 0 -5.0986 -0.1157 -1.5949 C 0 0 0 0 0 0 -4.6529 1.1508 -2.0173 C 0 0 0 0 0 0 -3.4661 1.6889 -1.4848 C 0 0 0 0 0 0 -2.7256 0.9655 -0.5294 C 0 0 0 0 0 0 -8.1683 -7.1987 0.4332 C 0 0 0 0 0 0 -9.4215 -6.5920 0.2048 C 0 0 0 0 0 0 -10.6172 -7.2814 0.4881 C 0 0 0 0 0 0 -10.5790 -8.5981 1.0097 C 0 0 0 0 0 0 -9.3262 -9.1985 1.2406 C 0 0 0 0 0 0 -8.1320 -8.5078 0.9580 C 0 0 0 0 0 0 -11.6948 -9.3459 1.3146 O 0 0 0 0 0 0 -12.9715 -8.7604 1.1060 C 0 0 0 0 0 0 -8.1126 -4.4636 -1.8784 H 0 0 0 0 0 0 -6.8698 -5.0589 -2.9763 H 0 0 0 0 0 0 -8.1162 -6.1543 -2.3926 H 0 0 0 0 0 0 -3.9398 -7.9663 1.9395 H 0 0 0 0 0 0 -2.3146 -7.5701 1.5221 H 0 0 0 0 0 0 -0.9694 -8.2080 3.3763 H 0 0 0 0 0 0 -0.4469 -8.1042 5.7961 H 0 0 0 0 0 0 -2.0260 -7.0027 7.3713 H 0 0 0 0 0 0 -4.1447 -6.0126 6.5202 H 0 0 0 0 0 0 -4.6818 -6.1121 4.0999 H 0 0 0 0 0 0 -0.9964 -5.6883 1.9849 H 0 0 0 0 0 0 -1.5226 -4.6984 3.3332 H 0 0 0 0 0 0 -0.1385 -1.6185 3.1603 H 0 0 0 0 0 0 -1.7678 -2.2442 3.2413 H 0 0 0 0 0 0 -2.8381 -2.0599 0.9596 H 0 0 0 0 0 0 -4.7136 -1.8113 -0.3245 H 0 0 0 0 0 0 -6.0075 -0.5328 -2.0027 H 0 0 0 0 0 0 -5.2183 1.7084 -2.7499 H 0 0 0 0 0 0 -3.1181 2.6586 -1.8093 H 0 0 0 0 0 0 -1.8153 1.4047 -0.1505 H 0 0 0 0 0 0 -9.4711 -5.5844 -0.1792 H 0 0 0 0 0 0 -11.5514 -6.7757 0.2994 H 0 0 0 0 0 0 -9.2829 -10.2007 1.6413 H 0 0 0 0 0 0 -7.1819 -8.9868 1.1446 H 0 0 0 0 0 0 -13.7448 -9.4711 1.3972 H 0 0 0 0 0 0 -13.1028 -7.8637 1.7130 H 0 0 0 0 0 0 -13.1299 -8.5134 0.0554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 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 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03304653 > 17.3146 > 6.50382e-05 > 1 $$$$ ZINC03305297 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.5065 7.8947 -0.4821 C 0 0 0 0 0 0 -1.4205 6.4781 -0.4327 O 0 0 0 0 0 0 -0.2049 5.9104 -0.1194 C 0 0 0 0 0 0 0.9697 6.6449 0.1586 C 0 0 0 0 0 0 2.1668 5.9759 0.4693 C 0 0 0 0 0 0 2.2208 4.5605 0.5101 C 0 0 0 0 0 0 1.0459 3.8157 0.2340 C 0 0 0 0 0 0 -0.1497 4.5052 -0.0784 C 0 0 0 0 0 0 1.0939 2.3367 0.2687 C 0 0 0 0 0 0 0.0873 1.4896 -0.0298 C 0 0 0 0 0 0 0.2860 0.0546 0.0552 C 0 0 0 0 0 0 1.3226 -0.5210 0.3900 O 0 0 0 0 0 0 -0.8116 -0.6274 -0.2770 N 0 0 0 0 0 0 -0.7881 -2.0257 -0.2431 N 0 0 0 0 0 0 -1.8965 -2.7156 -0.5192 C 0 0 0 0 0 0 -2.9465 -2.1600 -0.8447 O 0 0 0 0 0 0 -1.7712 -4.2117 -0.4824 C 0 0 0 0 0 0 -0.8949 -4.8521 0.4257 C 0 0 0 0 0 0 -0.8010 -6.2579 0.4537 C 0 0 0 0 0 0 -1.5827 -7.0422 -0.4191 C 0 0 0 0 0 0 -2.4728 -6.4074 -1.3110 C 0 0 0 0 0 0 -2.5680 -5.0021 -1.3391 C 0 0 0 0 0 0 -1.4797 -8.5569 -0.3665 C 0 0 0 0 0 0 -2.0565 -9.1782 -1.5068 O 0 0 0 0 0 0 -2.0776 -10.5586 -1.5890 C 0 0 0 0 0 0 -1.4884 -11.4002 -0.6110 C 0 0 0 0 0 0 -1.5357 -12.7996 -0.7422 C 0 0 0 0 0 0 -2.1718 -13.3795 -1.8520 C 0 0 0 0 0 0 -2.7603 -12.5537 -2.8296 C 0 0 0 0 0 0 -2.7230 -11.1355 -2.7147 C 0 0 0 0 0 0 -3.2902 -10.3428 -3.6536 N 0 0 0 0 0 0 -3.8972 -10.9028 -4.7129 C 0 0 0 0 0 0 -3.9789 -12.2912 -4.9041 C 0 0 0 0 0 0 -3.3986 -13.1346 -3.9426 C 0 0 0 0 0 0 3.3733 3.8609 0.8079 O 0 0 0 0 0 0 4.5626 4.5864 1.0824 C 0 0 0 0 0 0 -1.2728 8.3422 0.4848 H 0 0 0 0 0 0 -0.8430 8.3081 -1.2428 H 0 0 0 0 0 0 -2.5249 8.1842 -0.7411 H 0 0 0 0 0 0 0.9805 7.7236 0.1403 H 0 0 0 0 0 0 3.0366 6.5801 0.6733 H 0 0 0 0 0 0 -1.0599 3.9694 -0.2919 H 0 0 0 0 0 0 2.0403 1.9068 0.5697 H 0 0 0 0 0 0 -0.8752 1.8663 -0.3359 H 0 0 0 0 0 0 -1.7168 -0.2746 -0.5618 H 0 0 0 0 0 0 0.1288 -2.3833 -0.0077 H 0 0 0 0 0 0 -0.2944 -4.2754 1.1143 H 0 0 0 0 0 0 -0.1283 -6.7358 1.1510 H 0 0 0 0 0 0 -3.0869 -6.9976 -1.9775 H 0 0 0 0 0 0 -3.2569 -4.5289 -2.0251 H 0 0 0 0 0 0 -0.4248 -8.8261 -0.2942 H 0 0 0 0 0 0 -1.9825 -8.8960 0.5404 H 0 0 0 0 0 0 -0.9894 -10.9942 0.2546 H 0 0 0 0 0 0 -1.0814 -13.4277 0.0121 H 0 0 0 0 0 0 -2.2058 -14.4551 -1.9491 H 0 0 0 0 0 0 -4.3318 -10.2220 -5.4306 H 0 0 0 0 0 0 -4.4785 -12.6943 -5.7734 H 0 0 0 0 0 0 -3.4442 -14.2071 -4.0598 H 0 0 0 0 0 0 5.3695 3.8847 1.2932 H 0 0 0 0 0 0 4.8678 5.1909 0.2272 H 0 0 0 0 0 0 4.4466 5.2265 1.9580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 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 13 1 0 0 0 13 14 1 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 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 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 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03305297 > -8.566 > 9.89361e-05 > 1 $$$$ ZINC03306296 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 6.7956 8.4923 -0.2307 C 0 0 0 0 0 0 5.6988 7.4247 -0.2459 C 0 0 0 0 0 0 4.4370 8.0577 -0.1273 O 0 0 0 0 0 0 3.3077 7.3180 -0.1395 C 0 0 0 0 0 0 3.3382 6.0848 -0.2384 O 0 0 0 0 0 0 2.0407 8.1447 0.0016 C 0 0 0 0 0 0 0.8375 7.5579 0.2894 C 0 0 0 0 0 0 -0.3300 8.2864 0.5052 N 0 0 0 0 0 0 -0.4845 9.3282 1.3448 C 0 0 0 0 0 0 -1.6909 9.3672 2.0765 C 0 0 0 0 0 0 -1.9471 10.4010 2.9952 C 0 0 0 0 0 0 -0.9958 11.4175 3.1840 C 0 0 0 0 0 0 0.2011 11.4003 2.4447 C 0 0 0 0 0 0 0.4699 10.3675 1.5202 C 0 0 0 0 0 0 1.6073 10.4813 0.8061 N 0 0 0 0 0 0 2.1381 9.6094 -0.1311 C 0 0 0 0 0 0 2.7838 10.1669 -1.1746 C 0 0 0 0 0 0 0.7305 6.1527 0.3570 N 0 0 0 0 0 0 -0.3364 5.3754 0.6186 C 0 0 0 0 0 0 -1.4802 5.7958 0.8124 O 0 0 0 0 0 0 -0.0680 3.8987 0.5896 C 0 0 0 0 0 0 1.1807 3.3673 0.9975 C 0 0 0 0 0 0 1.4031 1.9747 0.9872 C 0 0 0 0 0 0 0.3761 1.0999 0.5813 C 0 0 0 0 0 0 -0.8690 1.6252 0.1881 C 0 0 0 0 0 0 -1.0943 3.0144 0.1897 C 0 0 0 0 0 0 -2.1859 0.5147 -0.3022 S 0 0 0 0 0 0 -3.1020 1.2363 -1.1968 O 0 0 0 0 0 0 -1.6111 -0.7800 -0.6920 O 0 0 0 0 0 0 -3.0196 0.2587 1.1689 N 0 0 1 0 0 0 -3.7738 1.3564 1.7629 C 0 0 0 0 0 0 -4.9033 0.8324 2.6236 C 0 0 0 0 0 0 -6.1985 0.6904 2.0835 C 0 0 0 0 0 0 -7.2447 0.1864 2.8808 C 0 0 0 0 0 0 -6.9974 -0.1821 4.2176 C 0 0 0 0 0 0 -5.7028 -0.0498 4.7563 C 0 0 0 0 0 0 -4.6562 0.4543 3.9595 C 0 0 0 0 0 0 6.7727 9.0627 0.6982 H 0 0 0 0 0 0 7.7818 8.0372 -0.3209 H 0 0 0 0 0 0 6.6715 9.1917 -1.0577 H 0 0 0 0 0 0 5.8412 6.7248 0.5788 H 0 0 0 0 0 0 5.7420 6.8537 -1.1745 H 0 0 0 0 0 0 -1.1512 7.6886 0.4978 H 0 0 0 0 0 0 -2.4281 8.5874 1.9484 H 0 0 0 0 0 0 -2.8717 10.4103 3.5543 H 0 0 0 0 0 0 -1.1867 12.2148 3.8879 H 0 0 0 0 0 0 0.9130 12.1988 2.5909 H 0 0 0 0 0 0 2.0107 11.4036 0.8237 H 0 0 0 0 0 0 2.8710 11.2376 -1.2861 H 0 0 0 0 0 0 3.2272 9.5621 -1.9530 H 0 0 0 0 0 0 1.5971 5.6616 0.1586 H 0 0 0 0 0 0 1.9780 4.0185 1.3291 H 0 0 0 0 0 0 2.3593 1.5767 1.2962 H 0 0 0 0 0 0 0.5307 0.0303 0.5735 H 0 0 0 0 0 0 -2.0590 3.3954 -0.1161 H 0 0 0 0 0 0 -3.5549 -0.6067 1.1370 H 0 0 0 0 0 0 -3.1039 1.9832 2.3529 H 0 0 0 0 0 0 -4.1885 1.9922 0.9787 H 0 0 0 0 0 0 -6.3931 0.9656 1.0563 H 0 0 0 0 0 0 -8.2367 0.0804 2.4658 H 0 0 0 0 0 0 -7.8000 -0.5697 4.8284 H 0 0 0 0 0 0 -5.5118 -0.3376 5.7801 H 0 0 0 0 0 0 -3.6624 0.5468 4.3739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 14 2 0 0 0 9 10 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 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 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 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03306296 > 52.0766 > 0.000100294 > 1 > 30_R_27_31_56 $$$$ ZINC03306452 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -1.1119 -2.9659 -0.2284 C 0 0 0 0 0 0 -1.2075 -1.5709 0.0171 O 0 0 0 0 0 0 -0.0546 -0.8118 -0.0097 C 0 0 0 0 0 0 1.2410 -1.3847 -0.1200 C 0 0 0 0 0 0 2.3952 -0.5775 -0.1508 C 0 0 0 0 0 0 2.2800 0.8208 -0.0568 C 0 0 0 0 0 0 1.0042 1.3907 0.0938 C 0 0 0 0 0 0 -0.1668 0.5997 0.0954 C 0 0 0 0 0 0 -1.4793 1.3101 0.1350 C 0 0 0 0 0 0 -2.5140 0.9264 -0.4127 O 0 0 0 0 0 0 -1.3880 2.4845 0.7896 O 0 0 0 0 0 0 -2.2856 3.5460 0.4885 C 0 0 1 0 0 0 -3.2850 3.1347 0.3458 H 0 0 0 0 0 0 -2.3409 4.5323 1.6488 C 0 0 0 0 0 0 -1.1545 5.1210 2.1429 C 0 0 0 0 0 0 -1.2066 6.0365 3.2114 C 0 0 0 0 0 0 -2.4443 6.3665 3.7957 C 0 0 0 0 0 0 -3.6293 5.7781 3.3136 C 0 0 0 0 0 0 -3.5781 4.8623 2.2444 C 0 0 0 0 0 0 -1.8286 4.2411 -0.8191 C 0 0 0 0 0 0 -0.6428 4.1549 -1.1549 O 0 0 0 0 0 0 -2.8252 4.9992 -1.5728 C 0 0 0 0 0 0 -4.1786 5.0331 -1.3219 C 0 0 0 0 0 0 -4.7915 5.8569 -2.2519 N 0 0 0 0 0 0 -5.7843 6.0399 -2.2767 H 0 0 0 0 0 0 -3.8649 6.3700 -3.1339 C 0 0 0 0 0 0 -2.6075 5.8345 -2.7278 C 0 0 0 0 0 0 -1.4755 6.2103 -3.4907 C 0 0 0 0 0 0 -1.5889 7.0770 -4.5971 C 0 0 0 0 0 0 -2.8452 7.5909 -4.9701 C 0 0 0 0 0 0 -3.9909 7.2352 -4.2346 C 0 0 0 0 0 0 3.5046 1.7241 -0.1370 C 0 0 0 0 0 0 3.3102 2.8917 -1.0066 N 0 0 0 0 0 0 3.1387 2.8024 -2.3499 C 0 0 0 0 0 0 3.2587 1.8118 -3.0706 O 0 0 0 0 0 0 2.7982 4.1668 -2.8234 C 0 0 0 0 0 0 2.5335 4.6410 -4.1188 C 0 0 0 0 0 0 2.2272 6.0177 -4.2468 C 0 0 0 0 0 0 2.1884 6.8641 -3.1059 C 0 0 0 0 0 0 2.4571 6.3519 -1.8132 C 0 0 0 0 0 0 2.7642 4.9841 -1.7232 C 0 0 0 0 0 0 3.0803 4.1454 -0.5413 C 0 0 0 0 0 0 3.1023 4.5424 0.6243 O 0 0 0 0 0 0 -2.1134 -3.3956 -0.2455 H 0 0 0 0 0 0 -0.6493 -3.1712 -1.1948 H 0 0 0 0 0 0 -0.5508 -3.4711 0.5586 H 0 0 0 0 0 0 1.3802 -2.4516 -0.1960 H 0 0 0 0 0 0 3.3657 -1.0391 -0.2612 H 0 0 0 0 0 0 0.9237 2.4646 0.1659 H 0 0 0 0 0 0 -0.1993 4.8700 1.7007 H 0 0 0 0 0 0 -0.2953 6.4834 3.5826 H 0 0 0 0 0 0 -2.4833 7.0682 4.6167 H 0 0 0 0 0 0 -4.5775 6.0282 3.7676 H 0 0 0 0 0 0 -4.4932 4.4115 1.8900 H 0 0 0 0 0 0 -4.7676 4.5395 -0.5616 H 0 0 0 0 0 0 -0.5067 5.8189 -3.2144 H 0 0 0 0 0 0 -0.7064 7.3449 -5.1609 H 0 0 0 0 0 0 -2.9284 8.2542 -5.8199 H 0 0 0 0 0 0 -4.9566 7.6241 -4.5182 H 0 0 0 0 0 0 3.7721 2.0332 0.8750 H 0 0 0 0 0 0 4.3544 1.1520 -0.5126 H 0 0 0 0 0 0 2.5596 3.9785 -4.9728 H 0 0 0 0 0 0 2.0122 6.4274 -5.2235 H 0 0 0 0 0 0 1.9423 7.9098 -3.2248 H 0 0 0 0 0 0 2.4238 6.9772 -0.9321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 49 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 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 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 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 42 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 M END > ZINC03306452 > 12_S_11_20_14_13 > 54.6628 > 7.26842e-05 > 1 > 12_S_11_20_14_13 $$$$ ZINC03308289 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -2.7428 0.2926 1.7126 C 0 0 0 0 0 0 -1.7668 -0.5641 1.1401 O 0 0 0 0 0 0 -0.8540 -0.0250 0.2564 C 0 0 0 0 0 0 -0.8458 1.3353 -0.1379 C 0 0 0 0 0 0 0.1090 1.8234 -1.0533 C 0 0 0 0 0 0 1.0680 0.9291 -1.5778 C 0 0 0 0 0 0 1.0961 -0.4292 -1.1844 C 0 0 0 0 0 0 0.1215 -0.8967 -0.2750 C 0 0 0 0 0 0 0.1325 -2.2085 0.1225 O 0 0 0 0 0 0 -0.5233 -3.0721 -0.7895 C 0 0 0 0 0 0 2.0278 -1.3356 -1.6483 O 0 0 0 0 0 0 3.1782 -0.8326 -2.3131 C 0 0 0 0 0 0 0.0844 3.2638 -1.3852 C 0 0 0 0 0 0 1.1120 4.0717 -1.7413 C 0 0 0 0 0 0 2.5344 3.6600 -1.7939 C 0 0 0 0 0 0 3.2123 3.2923 -0.6133 C 0 0 0 0 0 0 4.5692 2.9185 -0.6559 C 0 0 0 0 0 0 5.2830 2.9062 -1.8749 C 0 0 0 0 0 0 4.5938 3.2613 -3.0556 C 0 0 0 0 0 0 3.2364 3.6308 -3.0189 C 0 0 0 0 0 0 6.7168 2.5579 -1.9139 C 0 0 0 0 0 0 7.2522 1.7972 -2.9785 C 0 0 0 0 0 0 8.6248 1.4849 -3.0275 C 0 0 0 0 0 0 9.4853 1.9309 -2.0080 C 0 0 0 0 0 0 8.9684 2.6855 -0.9396 C 0 0 0 0 0 0 7.5949 2.9938 -0.8947 C 0 0 0 0 0 0 0.8296 5.5064 -2.0403 C 0 0 0 0 0 0 -0.2995 5.9946 -2.0894 O 0 0 0 0 0 0 1.9478 6.2178 -2.2521 O 0 0 0 0 0 0 1.8886 7.5970 -2.5995 C 0 0 0 0 0 0 3.3004 8.0943 -2.9344 C 0 0 0 0 0 0 3.4541 9.2469 -3.3311 O 0 0 0 0 0 0 4.2998 7.2105 -2.7521 N 0 0 0 0 0 0 5.6940 7.3303 -2.9915 C 0 0 0 0 0 0 6.2775 8.3564 -3.7733 C 0 0 0 0 0 0 7.6702 8.3798 -3.9883 C 0 0 0 0 0 0 8.4925 7.3782 -3.4334 C 0 0 0 0 0 0 7.9155 6.3532 -2.6582 C 0 0 0 0 0 0 6.5249 6.3331 -2.4388 C 0 0 0 0 0 0 9.9288 7.3990 -3.6616 C 0 0 0 0 0 0 11.0712 7.4148 -3.8429 N 0 0 0 0 0 0 -3.3729 -0.2840 2.3896 H 0 0 0 0 0 0 -2.2806 1.0917 2.2936 H 0 0 0 0 0 0 -3.3903 0.7258 0.9492 H 0 0 0 0 0 0 -1.5697 2.0292 0.2602 H 0 0 0 0 0 0 1.7804 1.2899 -2.2993 H 0 0 0 0 0 0 -1.5663 -2.7821 -0.9243 H 0 0 0 0 0 0 -0.0322 -3.0739 -1.7634 H 0 0 0 0 0 0 -0.5056 -4.0911 -0.4036 H 0 0 0 0 0 0 3.8827 -1.6477 -2.4779 H 0 0 0 0 0 0 2.9235 -0.4166 -3.2885 H 0 0 0 0 0 0 3.6878 -0.0725 -1.7185 H 0 0 0 0 0 0 -0.9049 3.7007 -1.3514 H 0 0 0 0 0 0 2.6886 3.2929 0.3324 H 0 0 0 0 0 0 5.0629 2.6352 0.2626 H 0 0 0 0 0 0 5.1139 3.2708 -4.0028 H 0 0 0 0 0 0 2.7348 3.9028 -3.9369 H 0 0 0 0 0 0 6.6069 1.4405 -3.7678 H 0 0 0 0 0 0 9.0174 0.9017 -3.8481 H 0 0 0 0 0 0 10.5389 1.6927 -2.0446 H 0 0 0 0 0 0 9.6261 3.0293 -0.1541 H 0 0 0 0 0 0 7.2197 3.5839 -0.0714 H 0 0 0 0 0 0 1.2450 7.7519 -3.4674 H 0 0 0 0 0 0 1.4852 8.1821 -1.7716 H 0 0 0 0 0 0 3.9844 6.3294 -2.3701 H 0 0 0 0 0 0 5.6783 9.1317 -4.2272 H 0 0 0 0 0 0 8.1038 9.1686 -4.5869 H 0 0 0 0 0 0 8.5364 5.5771 -2.2321 H 0 0 0 0 0 0 6.1026 5.5409 -1.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 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 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 56 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 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 40 41 3 0 0 0 M END > ZINC03308289 > 35.3674 > 8.12684e-05 > 1 $$$$ ZINC03312018 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 0.3588 1.2077 -1.3410 C 0 0 0 0 0 0 0.1851 1.1607 0.1959 C 0 0 0 0 0 0 1.2894 2.0860 0.7890 C 0 0 0 0 0 0 2.4556 1.7100 0.8781 O 0 0 0 0 0 0 0.9751 3.3294 1.1495 N 0 0 0 0 0 0 -0.2924 3.9006 0.9626 C 0 0 0 0 0 0 -0.4416 5.2965 1.0884 C 0 0 0 0 0 0 -1.7003 5.8891 0.8822 C 0 0 0 0 0 0 -2.8059 5.0857 0.5500 C 0 0 0 0 0 0 -2.6561 3.6904 0.4340 C 0 0 0 0 0 0 -1.3957 3.0741 0.6551 C 0 0 0 0 0 0 -1.1949 1.6484 0.5551 N 0 0 0 0 0 0 -2.2284 0.8294 0.9004 C 0 0 0 0 0 0 -2.9911 1.0979 1.8315 O 0 0 0 0 0 0 -2.4973 -0.4600 0.1203 C 0 0 0 0 0 0 -4.2510 -0.6812 -0.3167 S 0 0 0 0 0 0 -4.1435 -2.2565 -1.1011 C 0 0 0 0 0 0 -2.9936 -2.8876 -1.3550 N 0 0 0 0 0 0 -3.3426 -4.0578 -1.9859 N 0 0 0 0 0 0 -4.6756 -4.0346 -2.0632 C 0 0 0 0 0 0 -5.2353 -2.9371 -1.5081 N 0 0 0 0 0 0 -6.6435 -2.5836 -1.3771 C 0 0 0 0 0 0 -7.2586 -2.1320 -2.6854 C 0 0 0 0 0 0 -8.3226 -2.7124 -3.2616 C 0 0 0 0 0 0 -5.4764 -5.1189 -2.7149 C 0 0 0 0 0 0 -5.7044 -4.7057 -4.0546 O 0 0 0 0 0 0 -6.3784 -5.5541 -4.9073 C 0 0 0 0 0 0 -7.0740 -6.7069 -4.4597 C 0 0 0 0 0 0 -7.7448 -7.5404 -5.3728 C 0 0 0 0 0 0 -7.7290 -7.2339 -6.7432 C 0 0 0 0 0 0 -7.0409 -6.0938 -7.1946 C 0 0 0 0 0 0 -6.3631 -5.2437 -6.2926 C 0 0 0 0 0 0 -5.6465 -4.0656 -6.8219 C 0 0 0 0 0 0 -5.8736 -2.7732 -6.2987 C 0 0 0 0 0 0 -5.1917 -1.6522 -6.8104 C 0 0 0 0 0 0 -4.2705 -1.8102 -7.8621 C 0 0 0 0 0 0 -4.0353 -3.0901 -8.3973 C 0 0 0 0 0 0 -4.7203 -4.2071 -7.8798 C 0 0 0 0 0 0 0.5032 -0.2859 0.6950 C 0 0 0 0 0 0 1.3754 0.9373 -1.6323 H 0 0 0 0 0 0 -0.3088 0.5256 -1.8634 H 0 0 0 0 0 0 0.1691 2.2086 -1.7319 H 0 0 0 0 0 0 1.7252 3.9088 1.4900 H 0 0 0 0 0 0 0.4044 5.9218 1.3342 H 0 0 0 0 0 0 -1.8175 6.9591 0.9754 H 0 0 0 0 0 0 -3.7741 5.5378 0.3890 H 0 0 0 0 0 0 -3.5275 3.1021 0.1826 H 0 0 0 0 0 0 -1.9334 -0.4744 -0.8082 H 0 0 0 0 0 0 -2.1810 -1.3064 0.7300 H 0 0 0 0 0 0 -7.1853 -3.4388 -0.9729 H 0 0 0 0 0 0 -6.7566 -1.7845 -0.6448 H 0 0 0 0 0 0 -6.7931 -1.2822 -3.1657 H 0 0 0 0 0 0 -8.8154 -3.5631 -2.8141 H 0 0 0 0 0 0 -8.7177 -2.3435 -4.1973 H 0 0 0 0 0 0 -4.9116 -6.0522 -2.6884 H 0 0 0 0 0 0 -6.4100 -5.2634 -2.1718 H 0 0 0 0 0 0 -7.1120 -6.9794 -3.4170 H 0 0 0 0 0 0 -8.2714 -8.4160 -5.0213 H 0 0 0 0 0 0 -8.2430 -7.8708 -7.4488 H 0 0 0 0 0 0 -7.0365 -5.8634 -8.2502 H 0 0 0 0 0 0 -6.5776 -2.6430 -5.4918 H 0 0 0 0 0 0 -5.3749 -0.6725 -6.3941 H 0 0 0 0 0 0 -3.7438 -0.9527 -8.2554 H 0 0 0 0 0 0 -3.3263 -3.2174 -9.2023 H 0 0 0 0 0 0 -4.5248 -5.1856 -8.2936 H 0 0 0 0 0 0 0.2267 -0.4241 1.7412 H 0 0 0 0 0 0 0.0230 -1.0611 0.1025 H 0 0 0 0 0 0 1.5640 -0.5302 0.6216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 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 20 25 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 2 0 0 0 23 52 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03312018 > 39.7384 > 7.51586e-05 > 1 $$$$ ZINC03316036 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -0.9072 2.4982 -3.6250 C 0 0 0 0 0 0 -1.4250 2.6947 -2.3189 O 0 0 0 0 0 0 -0.7938 2.0737 -1.2596 C 0 0 0 0 0 0 0.4031 1.3250 -1.3930 C 0 0 0 0 0 0 0.9957 0.7124 -0.2724 C 0 0 0 0 0 0 0.3995 0.8345 0.9949 C 0 0 0 0 0 0 -0.7867 1.5756 1.1406 C 0 0 0 0 0 0 -1.3790 2.2068 0.0270 C 0 0 0 0 0 0 -2.5660 2.9164 0.2207 N 0 0 0 0 0 0 -2.5016 4.2087 0.1791 C 0 0 0 0 0 0 -3.6130 5.0370 0.3607 N 0 0 0 0 0 0 -3.3499 6.4050 0.2678 C 0 0 0 0 0 0 -2.0569 6.6958 0.1076 C 0 0 0 0 0 0 -1.0359 5.2851 -0.0457 S 0 0 0 0 0 0 -4.3821 7.4384 0.4979 C 0 0 0 0 0 0 -4.2197 8.3722 1.5419 C 0 0 0 0 0 0 -5.2264 9.3245 1.7992 C 0 0 0 0 0 0 -6.4015 9.3658 1.0120 C 0 0 0 0 0 0 -6.5474 8.4356 -0.0426 C 0 0 0 0 0 0 -5.5438 7.4814 -0.3018 C 0 0 0 0 0 0 -7.4540 10.3656 1.2846 N 0 3 0 0 0 0 -8.3416 10.5169 0.4511 O 0 0 0 0 0 0 -7.3824 11.0095 2.3274 O 0 5 0 0 0 0 -4.8597 4.5662 0.4732 N 0 0 0 0 0 0 -5.4715 4.5736 1.6132 C 0 0 0 0 0 0 -4.9985 4.8884 2.9656 C 0 0 0 0 0 0 -3.7169 5.1703 3.4838 C 0 0 0 0 0 0 -3.5981 5.4652 4.8599 C 0 0 0 0 0 0 -4.7397 5.4734 5.6954 C 0 0 0 0 0 0 -6.0166 5.1778 5.1706 C 0 0 0 0 0 0 -6.1151 4.8796 3.7967 C 0 0 0 0 0 0 -7.2614 4.5484 3.0444 N 0 0 0 0 0 0 -6.9251 4.3356 1.7554 C 0 0 0 0 0 0 -7.6943 4.0473 0.8353 O 0 0 0 0 0 0 -8.6308 4.7253 3.5257 C 0 0 0 0 0 0 -9.2273 6.0496 3.0737 C 0 0 0 0 0 0 -8.9740 7.2239 3.8144 C 0 0 0 0 0 0 -9.4971 8.4588 3.3849 C 0 0 0 0 0 0 -10.2710 8.5254 2.2106 C 0 0 0 0 0 0 -10.5185 7.3579 1.4638 C 0 0 0 0 0 0 -9.9985 6.1222 1.8945 C 0 0 0 0 0 0 -1.5440 3.0137 -4.3438 H 0 0 0 0 0 0 0.0980 2.9105 -3.7206 H 0 0 0 0 0 0 -0.8945 1.4413 -3.8946 H 0 0 0 0 0 0 0.8879 1.2027 -2.3485 H 0 0 0 0 0 0 1.9058 0.1421 -0.3880 H 0 0 0 0 0 0 0.8473 0.3568 1.8541 H 0 0 0 0 0 0 -1.2474 1.6602 2.1138 H 0 0 0 0 0 0 -1.6308 7.6866 0.0620 H 0 0 0 0 0 0 -3.3366 8.3465 2.1642 H 0 0 0 0 0 0 -5.0978 10.0278 2.6095 H 0 0 0 0 0 0 -7.4414 8.4443 -0.6502 H 0 0 0 0 0 0 -5.6791 6.7653 -1.1011 H 0 0 0 0 0 0 -2.8379 5.1621 2.8590 H 0 0 0 0 0 0 -2.6262 5.6845 5.2789 H 0 0 0 0 0 0 -4.6327 5.7014 6.7467 H 0 0 0 0 0 0 -6.8814 5.1789 5.8174 H 0 0 0 0 0 0 -9.2449 3.9081 3.1429 H 0 0 0 0 0 0 -8.6843 4.6473 4.6105 H 0 0 0 0 0 0 -8.3735 7.1836 4.7114 H 0 0 0 0 0 0 -9.3004 9.3583 3.9508 H 0 0 0 0 0 0 -10.6651 9.4746 1.8759 H 0 0 0 0 0 0 -11.1023 7.4102 0.5562 H 0 0 0 0 0 0 -10.1768 5.2323 1.3063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 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 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 25 33 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 32 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 2 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 40 41 1 0 0 0 40 63 1 0 0 0 41 64 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03316036 > 86.473 > 7.24288e-05 > 1 $$$$ ZINC03316536 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.3060 9.1680 0.9778 C 0 0 0 0 0 0 -0.0297 9.0037 0.2839 C 0 0 0 0 0 0 -0.2082 9.5027 -1.0213 C 0 0 0 0 0 0 -1.4457 9.3462 -1.6751 C 0 0 0 0 0 0 -2.5171 8.6822 -1.0369 C 0 0 0 0 0 0 -2.3338 8.1952 0.2799 C 0 0 0 0 0 0 -1.0976 8.3548 0.9351 C 0 0 0 0 0 0 -3.8118 8.5139 -1.7646 C 0 0 0 0 0 0 -4.1486 9.2749 -2.6724 O 0 0 0 0 0 0 -4.7170 7.4162 -1.3094 C 0 0 0 0 0 0 -5.9929 7.7989 -0.8358 C 0 0 0 0 0 0 -6.8938 6.8411 -0.3362 C 0 0 0 0 0 0 -6.5282 5.4848 -0.3095 C 0 0 0 0 0 0 -5.2699 5.0861 -0.7970 C 0 0 0 0 0 0 -4.3532 6.0349 -1.3144 C 0 0 0 0 0 0 -3.0547 5.5407 -1.8702 C 0 0 0 0 0 0 -2.4595 6.0673 -2.8106 O 0 0 0 0 0 0 -2.6022 4.4658 -1.2082 O 0 0 0 0 0 0 -1.3650 3.8598 -1.5652 C 0 0 1 0 0 0 -1.1905 3.9378 -2.6406 H 0 0 0 0 0 0 -0.1884 4.5037 -0.8247 C 0 0 0 0 0 0 -0.2797 4.7891 0.5567 C 0 0 0 0 0 0 0.8197 5.3392 1.2433 C 0 0 0 0 0 0 2.0147 5.6150 0.5523 C 0 0 0 0 0 0 2.1091 5.3427 -0.8258 C 0 0 0 0 0 0 1.0119 4.7871 -1.5121 C 0 0 0 0 0 0 -1.4857 2.3469 -1.2885 C 0 0 0 0 0 0 -2.4909 1.7498 -1.6736 O 0 0 0 0 0 0 -0.4681 1.7612 -0.6330 N 0 0 0 0 0 0 -0.2739 0.4222 -0.2085 C 0 0 0 0 0 0 -1.1180 -0.6590 -0.5568 C 0 0 0 0 0 0 -0.8366 -1.9577 -0.0892 C 0 0 0 0 0 0 0.2886 -2.1779 0.7279 C 0 0 0 0 0 0 1.1334 -1.1063 1.0723 C 0 0 0 0 0 0 0.8600 0.2028 0.6051 C 0 0 0 0 0 0 1.6408 1.3050 0.8959 O 0 0 0 0 0 0 2.7782 1.1237 1.7258 C 0 0 0 0 0 0 -1.7472 -3.1099 -0.4614 C 0 0 0 0 0 0 1.4631 10.2116 1.2510 H 0 0 0 0 0 0 1.3597 8.5637 1.8835 H 0 0 0 0 0 0 2.1161 8.8576 0.3174 H 0 0 0 0 0 0 0.6033 10.0041 -1.5289 H 0 0 0 0 0 0 -1.5693 9.7266 -2.6798 H 0 0 0 0 0 0 -3.1382 7.6941 0.7993 H 0 0 0 0 0 0 -0.9733 7.9711 1.9373 H 0 0 0 0 0 0 -6.2803 8.8416 -0.8467 H 0 0 0 0 0 0 -7.8643 7.1477 0.0270 H 0 0 0 0 0 0 -7.2183 4.7457 0.0717 H 0 0 0 0 0 0 -5.0228 4.0327 -0.7915 H 0 0 0 0 0 0 -1.1947 4.5804 1.0933 H 0 0 0 0 0 0 0.7436 5.5544 2.2993 H 0 0 0 0 0 0 2.8566 6.0427 1.0774 H 0 0 0 0 0 0 3.0236 5.5617 -1.3582 H 0 0 0 0 0 0 1.0952 4.5820 -2.5701 H 0 0 0 0 0 0 0.2721 2.3862 -0.3413 H 0 0 0 0 0 0 -1.9848 -0.5158 -1.1834 H 0 0 0 0 0 0 0.5100 -3.1703 1.0935 H 0 0 0 0 0 0 1.9868 -1.3172 1.6975 H 0 0 0 0 0 0 2.4971 0.7533 2.7125 H 0 0 0 0 0 0 3.4974 0.4399 1.2729 H 0 0 0 0 0 0 3.2774 2.0828 1.8639 H 0 0 0 0 0 0 -2.5868 -3.1645 0.2318 H 0 0 0 0 0 0 -2.1431 -2.9800 -1.4693 H 0 0 0 0 0 0 -1.2128 -4.0598 -0.4307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 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 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 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 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 38 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03316536 > 19_S_18_27_21_20 > 22.0109 > 6.3973e-05 > 1 > 19_S_18_27_21_20 $$$$ ZINC03319309 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 8.1056 -6.5986 -2.4831 C 0 0 0 0 0 0 6.6343 -6.9782 -2.2571 C 0 0 0 0 0 0 5.7264 -6.3798 -3.3424 C 0 0 0 0 0 0 6.4622 -8.4960 -2.1521 C 0 0 0 0 0 0 6.7408 -9.2863 -3.2912 C 0 0 0 0 0 0 6.6199 -10.6870 -3.2495 C 0 0 0 0 0 0 6.2171 -11.3186 -2.0611 C 0 0 0 0 0 0 5.9383 -10.5479 -0.9186 C 0 0 0 0 0 0 6.0645 -9.1384 -0.9468 C 0 0 0 0 0 0 5.7469 -8.3729 0.2070 N 0 0 0 0 0 0 6.1018 -8.6386 1.4781 C 0 0 0 0 0 0 6.7475 -9.6290 1.8186 O 0 0 0 0 0 0 5.6900 -7.6198 2.5408 C 0 0 0 0 0 0 4.4200 -7.0842 2.2054 O 0 0 0 0 0 0 3.9603 -6.0036 2.8356 C 0 0 0 0 0 0 4.5299 -5.4290 3.7627 O 0 0 0 0 0 0 2.6532 -5.5202 2.1786 C 0 0 1 0 0 0 2.1286 -6.3712 1.7403 H 0 0 0 0 0 0 1.7376 -4.8493 3.2272 C 0 0 0 0 0 0 0.5107 -4.1769 2.6857 C 0 0 0 0 0 0 0.2343 -2.8567 2.7859 C 0 0 0 0 0 0 -0.9601 -2.5863 2.1501 N 0 0 0 0 0 0 -1.3655 -1.6611 2.1102 H 0 0 0 0 0 0 -1.5195 -3.7228 1.6055 C 0 0 0 0 0 0 -0.5984 -4.7631 1.9363 C 0 0 0 0 0 0 -0.9230 -6.0689 1.4968 C 0 0 0 0 0 0 -2.1009 -6.3237 0.7644 C 0 0 0 0 0 0 -2.9872 -5.2739 0.4541 C 0 0 0 0 0 0 -2.6974 -3.9639 0.8770 C 0 0 0 0 0 0 2.9416 -4.5598 1.1123 N 0 0 0 0 0 0 3.5446 -4.8237 -0.0523 C 0 0 0 0 0 0 3.9458 -5.9399 -0.3796 O 0 0 0 0 0 0 3.6467 -3.6559 -0.9871 C 0 0 0 0 0 0 3.4249 -3.8413 -2.3691 C 0 0 0 0 0 0 3.5338 -2.7560 -3.2614 C 0 0 0 0 0 0 3.8715 -1.4784 -2.7781 C 0 0 0 0 0 0 4.1035 -1.2864 -1.4033 C 0 0 0 0 0 0 3.9949 -2.3708 -0.5091 C 0 0 0 0 0 0 3.9764 -0.4358 -3.6341 F 0 0 0 0 0 0 8.4872 -6.9961 -3.4236 H 0 0 0 0 0 0 8.2333 -5.5162 -2.5055 H 0 0 0 0 0 0 8.7333 -6.9876 -1.6806 H 0 0 0 0 0 0 6.3420 -6.5084 -1.3205 H 0 0 0 0 0 0 4.6835 -6.6348 -3.1525 H 0 0 0 0 0 0 5.8035 -5.2926 -3.3597 H 0 0 0 0 0 0 5.9809 -6.7431 -4.3377 H 0 0 0 0 0 0 7.0576 -8.8177 -4.2108 H 0 0 0 0 0 0 6.8382 -11.2760 -4.1285 H 0 0 0 0 0 0 6.1221 -12.3938 -2.0223 H 0 0 0 0 0 0 5.6254 -11.0519 -0.0155 H 0 0 0 0 0 0 5.2448 -7.5042 0.0512 H 0 0 0 0 0 0 6.4530 -6.8400 2.5802 H 0 0 0 0 0 0 5.6492 -8.0994 3.5201 H 0 0 0 0 0 0 1.4139 -5.5942 3.9554 H 0 0 0 0 0 0 2.2986 -4.1050 3.7952 H 0 0 0 0 0 0 0.8655 -2.1362 3.2878 H 0 0 0 0 0 0 -0.2574 -6.8869 1.7271 H 0 0 0 0 0 0 -2.3248 -7.3300 0.4402 H 0 0 0 0 0 0 -3.8886 -5.4742 -0.1068 H 0 0 0 0 0 0 -3.3741 -3.1557 0.6425 H 0 0 0 0 0 0 2.6021 -3.6209 1.2451 H 0 0 0 0 0 0 3.1647 -4.8205 -2.7456 H 0 0 0 0 0 0 3.3600 -2.9001 -4.3176 H 0 0 0 0 0 0 4.3707 -0.3047 -1.0406 H 0 0 0 0 0 0 4.1944 -2.2097 0.5406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 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 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 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 52 1 0 0 0 13 53 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 17 30 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 56 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 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 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03319309 > 17_R_30_15_19_18 > -30.8131 > 9.22759e-05 > 1 > 17_R_30_15_19_18 $$$$ ZINC03319875 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.1328 -0.1731 0.3741 C 0 0 0 0 0 0 -2.8187 0.4763 -0.0618 C 0 0 0 0 0 0 -1.7704 -0.4595 0.1412 O 0 0 0 0 0 0 -0.4765 -0.0793 -0.1492 C 0 0 0 0 0 0 -0.1363 1.1781 -0.7099 C 0 0 0 0 0 0 1.2033 1.4903 -1.0113 C 0 0 0 0 0 0 2.2190 0.5500 -0.7642 C 0 0 0 0 0 0 1.8929 -0.6995 -0.2070 C 0 0 0 0 0 0 0.5582 -1.0121 0.1156 C 0 0 0 0 0 0 0.3028 -2.2514 0.6494 O 0 0 0 0 0 0 -0.2843 -2.2592 1.9516 C 0 0 0 0 0 0 -1.5273 -3.1539 1.9573 C 0 0 0 0 0 0 -1.8932 -3.7198 2.9886 O 0 0 0 0 0 0 -2.1980 -3.2836 0.8112 N 0 0 0 0 0 0 -3.3659 -4.0545 0.7641 N 0 0 0 0 0 0 -4.1030 -4.0880 -0.3482 C 0 0 0 0 0 0 -3.7710 -3.4995 -1.3779 O 0 0 0 0 0 0 -5.3359 -4.9440 -0.2970 C 0 0 0 0 0 0 -6.0693 -5.1018 0.9027 C 0 0 0 0 0 0 -7.2327 -5.8959 0.9275 C 0 0 0 0 0 0 -7.6838 -6.5367 -0.2464 C 0 0 0 0 0 0 -6.9652 -6.3660 -1.4472 C 0 0 0 0 0 0 -5.8018 -5.5719 -1.4728 C 0 0 0 0 0 0 -8.9404 -7.3908 -0.2398 C 0 0 0 0 0 0 -9.4577 -7.5868 1.0691 O 0 0 0 0 0 0 -10.6117 -8.3296 1.2387 C 0 0 0 0 0 0 -11.3012 -8.9434 0.1619 C 0 0 0 0 0 0 -12.4711 -9.6902 0.3883 C 0 0 0 0 0 0 -12.9698 -9.8355 1.6932 C 0 0 0 0 0 0 -12.2933 -9.2304 2.7703 C 0 0 0 0 0 0 -11.1081 -8.4706 2.5616 C 0 0 0 0 0 0 -10.4590 -7.8882 3.5969 N 0 0 0 0 0 0 -10.9403 -8.0310 4.8429 C 0 0 0 0 0 0 -12.1015 -8.7632 5.1371 C 0 0 0 0 0 0 -12.7927 -9.3757 4.0792 C 0 0 0 0 0 0 -4.3543 -1.0485 -0.2357 H 0 0 0 0 0 0 -4.0873 -0.4915 1.4158 H 0 0 0 0 0 0 -4.9656 0.5222 0.2702 H 0 0 0 0 0 0 -2.6431 1.3777 0.5274 H 0 0 0 0 0 0 -2.8814 0.7587 -1.1139 H 0 0 0 0 0 0 -0.8869 1.9214 -0.9287 H 0 0 0 0 0 0 1.4499 2.4503 -1.4416 H 0 0 0 0 0 0 3.2464 0.7842 -1.0033 H 0 0 0 0 0 0 2.6712 -1.4245 -0.0191 H 0 0 0 0 0 0 0.4443 -2.6610 2.6560 H 0 0 0 0 0 0 -0.5554 -1.2659 2.3133 H 0 0 0 0 0 0 -1.9948 -2.8123 -0.0641 H 0 0 0 0 0 0 -3.5428 -4.5280 1.6402 H 0 0 0 0 0 0 -5.7565 -4.6117 1.8133 H 0 0 0 0 0 0 -7.7814 -6.0090 1.8527 H 0 0 0 0 0 0 -7.3066 -6.8428 -2.3544 H 0 0 0 0 0 0 -5.2613 -5.4432 -2.4006 H 0 0 0 0 0 0 -9.6854 -6.8979 -0.8663 H 0 0 0 0 0 0 -8.6977 -8.3544 -0.6904 H 0 0 0 0 0 0 -10.9504 -8.8564 -0.8544 H 0 0 0 0 0 0 -12.9854 -10.1524 -0.4436 H 0 0 0 0 0 0 -13.8688 -10.4104 1.8628 H 0 0 0 0 0 0 -10.3817 -7.5457 5.6302 H 0 0 0 0 0 0 -12.4492 -8.8492 6.1567 H 0 0 0 0 0 0 -13.6894 -9.9459 4.2716 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03319875 > -0.390131 > 8.6255e-05 > 1 $$$$ ZINC03321805 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.7639 -0.2998 0.4587 C 0 0 0 0 0 0 -2.4380 0.1714 0.2745 O 0 0 0 0 0 0 -1.4782 -0.7184 -0.1630 C 0 0 0 0 0 0 -1.7430 -2.0833 -0.4417 C 0 0 0 0 0 0 -0.7153 -2.9356 -0.8852 C 0 0 0 0 0 0 0.5868 -2.4353 -1.0552 C 0 0 0 0 0 0 0.8610 -1.0829 -0.7818 C 0 0 0 0 0 0 -0.1671 -0.2149 -0.3342 C 0 0 0 0 0 0 0.0310 1.1203 -0.0478 O 0 0 0 0 0 0 1.3337 1.6647 -0.2050 C 0 0 0 0 0 0 1.2783 3.1505 0.1776 C 0 0 0 0 0 0 2.6280 3.8587 0.0585 C 0 0 0 0 0 0 3.6297 3.2745 -0.3572 O 0 0 0 0 0 0 2.6713 5.1414 0.4249 N 0 0 0 0 0 0 3.8796 5.8410 0.3365 N 0 0 0 0 0 0 3.9236 7.1360 0.6576 C 0 0 0 0 0 0 2.9323 7.7405 1.0682 O 0 0 0 0 0 0 5.2690 7.7961 0.5603 C 0 0 0 0 0 0 6.2068 7.4078 -0.4257 C 0 0 0 0 0 0 7.4593 8.0482 -0.5089 C 0 0 0 0 0 0 7.7902 9.0859 0.3864 C 0 0 0 0 0 0 6.8491 9.4897 1.3568 C 0 0 0 0 0 0 5.5963 8.8509 1.4400 C 0 0 0 0 0 0 9.1387 9.7764 0.2746 C 0 0 0 0 0 0 9.4609 10.5234 1.4394 O 0 0 0 0 0 0 10.6394 11.2464 1.4768 C 0 0 0 0 0 0 11.5907 11.2287 0.4249 C 0 0 0 0 0 0 12.7756 11.9810 0.5128 C 0 0 0 0 0 0 13.0285 12.7620 1.6524 C 0 0 0 0 0 0 12.0910 12.7872 2.7033 C 0 0 0 0 0 0 10.8861 12.0329 2.6332 C 0 0 0 0 0 0 9.9850 12.0590 3.6426 N 0 0 0 0 0 0 10.2318 12.8078 4.7301 C 0 0 0 0 0 0 11.3942 13.5806 4.8810 C 0 0 0 0 0 0 12.3437 13.5705 3.8462 C 0 0 0 0 0 0 -4.1896 -0.6682 -0.4755 H 0 0 0 0 0 0 -3.8064 -1.0866 1.2129 H 0 0 0 0 0 0 -4.3913 0.5215 0.8046 H 0 0 0 0 0 0 -2.7296 -2.5026 -0.3229 H 0 0 0 0 0 0 -0.9272 -3.9741 -1.0948 H 0 0 0 0 0 0 1.3775 -3.0882 -1.3957 H 0 0 0 0 0 0 1.8723 -0.7350 -0.9240 H 0 0 0 0 0 0 2.0415 1.1395 0.4391 H 0 0 0 0 0 0 1.6635 1.5576 -1.2401 H 0 0 0 0 0 0 0.5574 3.6628 -0.4597 H 0 0 0 0 0 0 0.9215 3.2467 1.2033 H 0 0 0 0 0 0 1.9229 5.7277 0.7759 H 0 0 0 0 0 0 4.6410 5.2476 0.0337 H 0 0 0 0 0 0 5.9733 6.6245 -1.1323 H 0 0 0 0 0 0 8.1674 7.7434 -1.2658 H 0 0 0 0 0 0 7.0858 10.2927 2.0416 H 0 0 0 0 0 0 4.8830 9.1728 2.1863 H 0 0 0 0 0 0 9.9009 9.0148 0.1027 H 0 0 0 0 0 0 9.1082 10.4329 -0.5963 H 0 0 0 0 0 0 11.4347 10.6408 -0.4658 H 0 0 0 0 0 0 13.4913 11.9568 -0.2979 H 0 0 0 0 0 0 13.9400 13.3385 1.7160 H 0 0 0 0 0 0 9.4784 12.7902 5.5044 H 0 0 0 0 0 0 11.5475 14.1673 5.7755 H 0 0 0 0 0 0 13.2483 14.1542 3.9309 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 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 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03321805 > -4.08212 > 0.000122059 > 1 $$$$ ZINC03324390 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.7092 1.0875 3.5509 C 0 0 0 0 0 0 1.7653 1.8223 2.3380 O 0 0 0 0 0 0 2.1748 1.1757 1.1896 C 0 0 0 0 0 0 2.5172 -0.1993 1.1426 C 0 0 0 0 0 0 2.9275 -0.8038 -0.0639 C 0 0 0 0 0 0 2.9958 -0.0205 -1.2357 C 0 0 0 0 0 0 2.6580 1.3444 -1.2002 C 0 0 0 0 0 0 2.2452 1.9523 0.0106 C 0 0 0 0 0 0 1.8999 3.2828 0.1203 O 0 0 0 0 0 0 1.9340 4.0988 -1.0432 C 0 0 0 0 0 0 1.5098 5.5304 -0.7630 C 0 0 0 0 0 0 1.7576 6.5316 -1.7237 C 0 0 0 0 0 0 1.3600 7.8625 -1.4858 C 0 0 0 0 0 0 0.7029 8.2122 -0.2813 C 0 0 0 0 0 0 0.4529 7.2019 0.6752 C 0 0 0 0 0 0 0.8507 5.8716 0.4367 C 0 0 0 0 0 0 0.2684 9.6108 0.0046 C 0 0 0 0 0 0 -0.3083 9.9472 1.0405 O 0 0 0 0 0 0 0.5705 10.4699 -0.9863 O 0 0 0 0 0 0 0.2170 11.8349 -0.8500 C 0 0 0 0 0 0 3.2735 -2.2340 -0.0712 C 0 0 0 0 0 0 3.6580 -2.8394 -1.1377 N 0 0 0 0 0 0 3.9489 -4.1564 -1.0287 N 0 0 0 0 0 0 4.4173 -4.9149 -2.0325 C 0 0 0 0 0 0 4.6279 -4.4895 -3.1655 O 0 0 0 0 0 0 4.6870 -6.3895 -1.7209 C 0 0 0 0 0 0 5.2779 -6.5695 -0.4041 N 0 0 0 0 0 0 6.5882 -6.5216 -0.0919 C 0 0 0 0 0 0 6.9120 -6.6804 1.1882 N 0 0 0 0 0 0 5.6723 -6.8530 1.7733 C 0 0 0 0 0 0 4.6266 -6.7888 0.8028 C 0 0 0 0 0 0 3.2724 -6.9190 1.1634 C 0 0 0 0 0 0 2.9423 -7.1191 2.5189 C 0 0 0 0 0 0 3.9605 -7.1848 3.4937 C 0 0 0 0 0 0 5.3162 -7.0521 3.1228 C 0 0 0 0 0 0 1.3838 1.7479 4.3546 H 0 0 0 0 0 0 0.9922 0.2681 3.4878 H 0 0 0 0 0 0 2.6890 0.6940 3.8249 H 0 0 0 0 0 0 2.4694 -0.8091 2.0309 H 0 0 0 0 0 0 3.3086 -0.4616 -2.1722 H 0 0 0 0 0 0 2.7259 1.9027 -2.1206 H 0 0 0 0 0 0 2.9455 4.1153 -1.4523 H 0 0 0 0 0 0 1.2652 3.6938 -1.8042 H 0 0 0 0 0 0 2.2561 6.2807 -2.6487 H 0 0 0 0 0 0 1.5658 8.6085 -2.2398 H 0 0 0 0 0 0 -0.0484 7.4441 1.6021 H 0 0 0 0 0 0 0.6485 5.1142 1.1811 H 0 0 0 0 0 0 0.5308 12.3904 -1.7334 H 0 0 0 0 0 0 -0.8625 11.9475 -0.7413 H 0 0 0 0 0 0 0.7023 12.2766 0.0214 H 0 0 0 0 0 0 3.1952 -2.7799 0.8709 H 0 0 0 0 0 0 3.8266 -4.5700 -0.1164 H 0 0 0 0 0 0 3.7540 -6.9501 -1.7810 H 0 0 0 0 0 0 5.3599 -6.8042 -2.4728 H 0 0 0 0 0 0 7.3474 -6.3503 -0.8435 H 0 0 0 0 0 0 2.4955 -6.8809 0.4145 H 0 0 0 0 0 0 1.9071 -7.2304 2.8155 H 0 0 0 0 0 0 3.7019 -7.3420 4.5325 H 0 0 0 0 0 0 6.0980 -7.1015 3.8653 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 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 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 51 1 0 0 0 22 23 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 26 53 1 0 0 0 26 54 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03324390 > 21.3183 > 5.40506e-05 > 1 $$$$ ZINC03325299 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -11.4336 13.3340 -1.6506 C 0 0 0 0 0 0 -11.1303 11.8668 -1.4258 C 0 0 0 0 0 0 -11.1241 10.9717 -2.5173 C 0 0 0 0 0 0 -10.8426 9.6067 -2.3089 C 0 0 0 0 0 0 -10.5638 9.1429 -1.0089 C 0 0 0 0 0 0 -10.5723 10.0295 0.0854 C 0 0 0 0 0 0 -10.8539 11.3942 -0.1247 C 0 0 0 0 0 0 -10.1859 7.4104 -0.7462 S 0 0 0 0 0 0 -10.7878 6.6278 -1.8356 O 0 0 0 0 0 0 -10.4599 7.0781 0.6595 O 0 0 0 0 0 0 -8.4716 7.3584 -0.9634 N 0 0 1 0 0 0 -7.9597 7.4730 -2.3372 C 0 0 0 0 0 0 -7.6380 7.9943 0.0686 C 0 0 0 0 0 0 -6.2540 7.3804 0.1872 C 0 0 0 0 0 0 -5.1005 8.1758 0.0316 C 0 0 0 0 0 0 -3.8222 7.5942 0.1414 C 0 0 0 0 0 0 -3.6811 6.2129 0.3985 C 0 0 0 0 0 0 -4.8425 5.4234 0.5740 C 0 0 0 0 0 0 -6.1206 6.0046 0.4620 C 0 0 0 0 0 0 -2.3078 5.6156 0.5209 C 0 0 0 0 0 0 -1.3652 6.2798 0.9495 O 0 0 0 0 0 0 -2.1942 4.3592 0.0643 N 0 0 0 0 0 0 -1.0444 3.6434 0.0727 N 0 0 0 0 0 0 -1.0916 2.4497 -0.3961 C 0 0 0 0 0 0 0.0860 1.5775 -0.4448 C 0 0 0 0 0 0 0.1490 0.2212 -0.8946 C 0 0 0 0 0 0 1.3680 -0.3030 -0.8107 N 0 0 0 0 0 0 2.1477 0.6853 -0.3165 N 0 0 0 0 0 0 1.3879 1.8093 -0.0936 C 0 0 0 0 0 0 2.0953 3.2460 0.5476 Cl 0 0 0 0 0 0 3.5683 0.4661 -0.1125 C 0 0 0 0 0 0 4.3751 0.9662 -1.2985 C 0 0 0 0 0 0 4.3995 0.2233 -2.4976 C 0 0 0 0 0 0 5.1432 0.6837 -3.6014 C 0 0 0 0 0 0 5.8650 1.8895 -3.5105 C 0 0 0 0 0 0 5.8415 2.6351 -2.3160 C 0 0 0 0 0 0 5.0984 2.1748 -1.2115 C 0 0 0 0 0 0 -0.9638 -0.6377 -1.4247 C 0 0 0 0 0 0 -12.1048 13.4683 -2.4995 H 0 0 0 0 0 0 -11.9118 13.7724 -0.7740 H 0 0 0 0 0 0 -10.5133 13.8834 -1.8503 H 0 0 0 0 0 0 -11.3381 11.3261 -3.5158 H 0 0 0 0 0 0 -10.8402 8.9109 -3.1356 H 0 0 0 0 0 0 -10.3663 9.6561 1.0782 H 0 0 0 0 0 0 -10.8607 12.0734 0.7161 H 0 0 0 0 0 0 -8.5300 6.8305 -3.0090 H 0 0 0 0 0 0 -8.0401 8.5008 -2.6913 H 0 0 0 0 0 0 -6.9164 7.1627 -2.3959 H 0 0 0 0 0 0 -8.1188 7.8910 1.0424 H 0 0 0 0 0 0 -7.5714 9.0651 -0.1277 H 0 0 0 0 0 0 -5.1867 9.2337 -0.1702 H 0 0 0 0 0 0 -2.9402 8.2101 0.0277 H 0 0 0 0 0 0 -4.7685 4.3718 0.8087 H 0 0 0 0 0 0 -7.0062 5.3971 0.5902 H 0 0 0 0 0 0 -3.0077 3.9096 -0.3228 H 0 0 0 0 0 0 -2.0304 2.0445 -0.7766 H 0 0 0 0 0 0 3.8776 0.9686 0.8045 H 0 0 0 0 0 0 3.7503 -0.5994 0.0343 H 0 0 0 0 0 0 3.8390 -0.6983 -2.5723 H 0 0 0 0 0 0 5.1573 0.1127 -4.5184 H 0 0 0 0 0 0 6.4344 2.2438 -4.3575 H 0 0 0 0 0 0 6.3920 3.5623 -2.2469 H 0 0 0 0 0 0 5.0824 2.7575 -0.3013 H 0 0 0 0 0 0 -1.3984 -0.2027 -2.3245 H 0 0 0 0 0 0 -0.6118 -1.6377 -1.6813 H 0 0 0 0 0 0 -1.7577 -0.7492 -0.6865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03325299 > 12.9619 > 7.84727e-05 > 1 > 11_S_8_13_12 $$$$ ZINC03332261 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.5230 -0.0315 -3.3936 C 0 0 0 0 0 0 -4.0464 1.2123 -3.8840 O 0 0 0 0 0 0 -2.9687 1.8007 -3.2545 C 0 0 0 0 0 0 -2.2866 1.2168 -2.1580 C 0 0 0 0 0 0 -1.1857 1.8630 -1.5547 C 0 0 0 0 0 0 -0.7706 3.1164 -2.0590 C 0 0 0 0 0 0 -1.4419 3.7048 -3.1464 C 0 0 0 0 0 0 -2.5431 3.0526 -3.7529 C 0 0 0 0 0 0 -3.2462 3.5697 -4.8209 O 0 0 0 0 0 0 -2.8502 4.8228 -5.3627 C 0 0 0 0 0 0 -3.7115 5.2492 -6.5395 C 0 0 0 0 0 0 -4.6155 4.3485 -7.1444 C 0 0 0 0 0 0 -5.3990 4.7584 -8.2411 C 0 0 0 0 0 0 -5.2809 6.0695 -8.7413 C 0 0 0 0 0 0 -4.3779 6.9704 -8.1446 C 0 0 0 0 0 0 -3.5946 6.5603 -7.0477 C 0 0 0 0 0 0 -0.4997 1.2071 -0.4054 C 0 0 0 0 0 0 -0.8891 0.1631 0.1174 O 0 0 0 0 0 0 0.6004 1.8672 -0.0091 O 0 0 0 0 0 0 1.3540 1.3767 1.0968 C 0 0 0 0 0 0 2.6005 2.2408 1.3036 C 0 0 0 0 0 0 3.1895 2.1911 2.3803 O 0 0 0 0 0 0 2.9843 2.9927 0.2555 N 0 0 0 0 0 0 4.0793 3.8884 0.1202 C 0 0 0 0 0 0 4.3993 4.3188 -1.1855 C 0 0 0 0 0 0 5.4617 5.2171 -1.4028 C 0 0 0 0 0 0 6.2171 5.6986 -0.3177 C 0 0 0 0 0 0 5.8923 5.2865 0.9914 C 0 0 0 0 0 0 4.8312 4.3873 1.2116 C 0 0 0 0 0 0 7.2415 6.5792 -0.5536 O 0 0 0 0 0 0 8.4855 6.2560 -0.0750 C 0 0 0 0 0 0 9.1223 5.0536 -0.4518 C 0 0 0 0 0 0 10.4028 4.7442 0.0474 C 0 0 0 0 0 0 11.0536 5.6381 0.9202 C 0 0 0 0 0 0 10.4240 6.8423 1.2915 C 0 0 0 0 0 0 9.1432 7.1507 0.7922 C 0 0 0 0 0 0 -5.3801 -0.3466 -3.9885 H 0 0 0 0 0 0 -3.7629 -0.8097 -3.4739 H 0 0 0 0 0 0 -4.8535 0.0482 -2.3571 H 0 0 0 0 0 0 -2.5956 0.2610 -1.7624 H 0 0 0 0 0 0 0.0594 3.6475 -1.6170 H 0 0 0 0 0 0 -1.0925 4.6635 -3.4965 H 0 0 0 0 0 0 -2.9167 5.5945 -4.5942 H 0 0 0 0 0 0 -1.8158 4.7712 -5.7058 H 0 0 0 0 0 0 -4.7130 3.3396 -6.7684 H 0 0 0 0 0 0 -6.0904 4.0649 -8.6974 H 0 0 0 0 0 0 -5.8824 6.3830 -9.5823 H 0 0 0 0 0 0 -4.2862 7.9761 -8.5286 H 0 0 0 0 0 0 -2.9030 7.2560 -6.5953 H 0 0 0 0 0 0 0.7497 1.3949 2.0058 H 0 0 0 0 0 0 1.6706 0.3461 0.9262 H 0 0 0 0 0 0 2.4026 2.8716 -0.5591 H 0 0 0 0 0 0 3.8375 3.9621 -2.0360 H 0 0 0 0 0 0 5.7022 5.5396 -2.4051 H 0 0 0 0 0 0 6.4592 5.6605 1.8314 H 0 0 0 0 0 0 4.6122 4.1041 2.2298 H 0 0 0 0 0 0 8.6258 4.3672 -1.1219 H 0 0 0 0 0 0 10.8852 3.8213 -0.2401 H 0 0 0 0 0 0 12.0359 5.4011 1.3031 H 0 0 0 0 0 0 10.9230 7.5303 1.9584 H 0 0 0 0 0 0 8.6604 8.0746 1.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 49 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 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03332261 > 14.1075 > 9.28108e-05 > 1 $$$$ ZINC03332580 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.8150 7.5751 6.3587 C 0 0 0 0 0 0 -3.1912 7.3233 4.9133 C 0 0 0 0 0 0 -2.9977 8.3306 3.9464 C 0 0 0 0 0 0 -3.3428 8.0954 2.6016 C 0 0 0 0 0 0 -3.8791 6.8487 2.2134 C 0 0 0 0 0 0 -4.0800 5.8451 3.1844 C 0 0 0 0 0 0 -3.7349 6.0806 4.5292 C 0 0 0 0 0 0 -4.2323 6.5837 0.7622 C 0 0 0 0 0 0 -3.1263 6.8955 -0.1302 N 0 0 0 0 0 0 -3.0139 6.4197 -1.3735 C 0 0 0 0 0 0 -3.8252 5.6344 -1.8645 O 0 0 0 0 0 0 -1.7751 6.8337 -2.1235 C 0 0 0 0 0 0 -1.3596 8.1850 -2.0686 C 0 0 0 0 0 0 -0.2158 8.6172 -2.7647 C 0 0 0 0 0 0 0.5219 7.7019 -3.5345 C 0 0 0 0 0 0 0.1191 6.3564 -3.6059 C 0 0 0 0 0 0 -1.0216 5.9048 -2.8988 C 0 0 0 0 0 0 -1.4352 4.5434 -2.9587 N 0 0 0 0 0 0 -0.6802 3.4360 -3.0385 C 0 0 0 0 0 0 0.5382 3.4345 -3.1923 O 0 0 0 0 0 0 -1.4315 2.1178 -2.8823 C 0 0 0 0 0 0 -2.2968 2.0243 -1.2852 S 0 0 0 0 0 0 -0.8713 1.8559 -0.2620 C 0 0 0 0 0 0 -0.0117 0.8426 -0.3778 N 0 0 0 0 0 0 0.9280 1.0381 0.6080 N 0 0 0 0 0 0 0.5540 2.1534 1.2357 C 0 0 0 0 0 0 -0.5644 2.7169 0.7311 N 0 0 0 0 0 0 -1.2734 3.9126 1.1701 C 0 0 0 0 0 0 -0.4030 5.1620 1.1670 C 0 0 0 0 0 0 -0.4904 6.0784 2.2357 C 0 0 0 0 0 0 0.2840 7.2542 2.2312 C 0 0 0 0 0 0 1.1569 7.5187 1.1590 C 0 0 0 0 0 0 1.2574 6.6030 0.0949 C 0 0 0 0 0 0 0.4821 5.4284 0.0995 C 0 0 0 0 0 0 1.3025 2.7227 2.3963 C 0 0 0 0 0 0 -1.7742 7.2999 6.5302 H 0 0 0 0 0 0 -2.9394 8.6275 6.6157 H 0 0 0 0 0 0 -3.4411 6.9897 7.0328 H 0 0 0 0 0 0 -2.5849 9.2876 4.2320 H 0 0 0 0 0 0 -3.1934 8.8770 1.8709 H 0 0 0 0 0 0 -4.4956 4.8880 2.9035 H 0 0 0 0 0 0 -3.8904 5.3036 5.2641 H 0 0 0 0 0 0 -5.0962 7.1912 0.4889 H 0 0 0 0 0 0 -4.5313 5.5403 0.6412 H 0 0 0 0 0 0 -2.3542 7.4290 0.2407 H 0 0 0 0 0 0 -1.9253 8.9063 -1.4969 H 0 0 0 0 0 0 0.0914 9.6521 -2.7155 H 0 0 0 0 0 0 1.3971 8.0297 -4.0766 H 0 0 0 0 0 0 0.6998 5.6768 -4.2130 H 0 0 0 0 0 0 -2.4155 4.3866 -2.7492 H 0 0 0 0 0 0 -0.7391 1.2807 -2.9822 H 0 0 0 0 0 0 -2.1578 2.0251 -3.6893 H 0 0 0 0 0 0 -2.1349 4.0925 0.5287 H 0 0 0 0 0 0 -1.6639 3.7255 2.1708 H 0 0 0 0 0 0 -1.1616 5.8935 3.0624 H 0 0 0 0 0 0 0.2047 7.9531 3.0515 H 0 0 0 0 0 0 1.7521 8.4204 1.1527 H 0 0 0 0 0 0 1.9241 6.8004 -0.7326 H 0 0 0 0 0 0 0.5732 4.7394 -0.7284 H 0 0 0 0 0 0 1.8711 3.5973 2.0803 H 0 0 0 0 0 0 0.6162 3.0126 3.1913 H 0 0 0 0 0 0 1.9990 1.9839 2.7931 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 10 1 0 0 0 9 45 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 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 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 21 51 1 0 0 0 21 52 1 0 0 0 22 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 2 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03332580 > -20.8435 > 8.56879e-05 > 1 $$$$ ZINC03336630 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.7639 7.9006 -0.9416 C 0 0 0 0 0 0 -0.8133 7.8730 0.4771 O 0 0 0 0 0 0 -1.8807 7.2440 1.0800 C 0 0 0 0 0 0 -2.9375 6.6184 0.3743 C 0 0 0 0 0 0 -3.9879 5.9969 1.0749 C 0 0 0 0 0 0 -3.9995 5.9967 2.4812 C 0 0 0 0 0 0 -2.9677 6.6312 3.2018 C 0 0 0 0 0 0 -1.9042 7.2373 2.4895 C 0 0 0 0 0 0 -3.0466 6.5995 4.6203 N 0 0 0 0 0 0 -2.4594 7.4137 5.5157 C 0 0 0 0 0 0 -1.8114 8.4163 5.2148 O 0 0 0 0 0 0 -2.6986 7.0787 7.0051 C 0 0 1 0 0 0 -3.3652 6.2165 7.0816 H 0 0 0 0 0 0 -1.3856 6.6925 7.6776 C 0 0 0 0 0 0 -0.4805 7.6884 8.1087 C 0 0 0 0 0 0 0.7339 7.3291 8.7246 C 0 0 0 0 0 0 1.0525 5.9708 8.9134 C 0 0 0 0 0 0 0.1576 4.9724 8.4837 C 0 0 0 0 0 0 -1.0568 5.3314 7.8665 C 0 0 0 0 0 0 -3.3116 8.1885 7.6609 O 0 0 0 0 0 0 -4.5911 8.5306 7.3966 C 0 0 0 0 0 0 -5.3284 7.8418 6.6900 O 0 0 0 0 0 0 -4.9813 9.8149 8.0583 C 0 0 0 0 0 0 -4.3486 10.1574 9.2808 C 0 0 0 0 0 0 -4.6651 11.3492 9.9592 C 0 0 0 0 0 0 -5.6231 12.2261 9.4245 C 0 0 0 0 0 0 -6.2566 11.9091 8.2105 C 0 0 0 0 0 0 -5.9453 10.7190 7.5207 C 0 0 0 0 0 0 -6.7801 10.4607 5.9760 S 0 0 0 0 0 0 -5.4609 10.6515 4.8014 C 0 0 0 0 0 0 -4.5694 11.7371 4.9430 C 0 0 0 0 0 0 -3.4978 11.9034 4.0455 C 0 0 0 0 0 0 -3.3166 10.9905 2.9909 C 0 0 0 0 0 0 -4.2122 9.9166 2.8321 C 0 0 0 0 0 0 -5.2846 9.7355 3.7314 C 0 0 0 0 0 0 -6.1698 8.5959 3.5229 C 0 0 0 0 0 0 -6.8665 7.6863 3.3489 N 0 0 0 0 0 0 0.1338 8.4306 -1.2596 H 0 0 0 0 0 0 -1.6228 8.4269 -1.3601 H 0 0 0 0 0 0 -0.7171 6.8937 -1.3586 H 0 0 0 0 0 0 -2.9654 6.5990 -0.7043 H 0 0 0 0 0 0 -4.7926 5.5225 0.5321 H 0 0 0 0 0 0 -4.8247 5.5261 2.9976 H 0 0 0 0 0 0 -1.0856 7.7130 3.0090 H 0 0 0 0 0 0 -3.6866 5.9243 5.0089 H 0 0 0 0 0 0 -0.7159 8.7326 7.9552 H 0 0 0 0 0 0 1.4223 8.0968 9.0474 H 0 0 0 0 0 0 1.9853 5.6954 9.3845 H 0 0 0 0 0 0 0.4045 3.9302 8.6266 H 0 0 0 0 0 0 -1.7335 4.5549 7.5405 H 0 0 0 0 0 0 -3.6128 9.4991 9.7208 H 0 0 0 0 0 0 -4.1737 11.5881 10.8919 H 0 0 0 0 0 0 -5.8714 13.1414 9.9421 H 0 0 0 0 0 0 -6.9890 12.5885 7.7989 H 0 0 0 0 0 0 -4.6972 12.4446 5.7487 H 0 0 0 0 0 0 -2.8108 12.7279 4.1703 H 0 0 0 0 0 0 -2.4879 11.1075 2.3068 H 0 0 0 0 0 0 -4.0630 9.2182 2.0206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 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 20 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 50 1 0 0 0 20 21 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 29 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 37 3 0 0 0 M END > ZINC03336630 > 12_R_20_10_14_13 > 35.4441 > 0.000110934 > 1 > 12_R_20_10_14_13 $$$$ ZINC03340918 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -9.8148 -2.2490 -6.6871 C 0 0 0 0 0 0 -8.7520 -1.8786 -5.6512 C 0 0 0 0 0 0 -7.9591 -0.8267 -6.1815 O 0 0 0 0 0 0 -6.9345 -0.3264 -5.4080 C 0 0 0 0 0 0 -6.1752 0.7232 -5.9581 C 0 0 0 0 0 0 -5.1097 1.2995 -5.2416 C 0 0 0 0 0 0 -4.7766 0.8322 -3.9480 C 0 0 0 0 0 0 -5.5384 -0.2249 -3.3949 C 0 0 0 0 0 0 -6.6050 -0.7974 -4.1141 C 0 0 0 0 0 0 -3.6930 1.4167 -3.2145 N 0 0 0 0 0 0 -2.4746 1.7061 -3.7513 C 0 0 0 0 0 0 -2.0723 1.5318 -4.9024 O 0 0 0 0 0 0 -1.6574 2.2933 -2.6617 C 0 0 0 0 0 0 -0.3350 2.7624 -2.6706 C 0 0 0 0 0 0 0.1735 3.2689 -1.4505 C 0 0 0 0 0 0 -0.6221 3.2904 -0.2652 C 0 0 0 0 0 0 -1.9607 2.8163 -0.3088 C 0 0 0 0 0 0 -2.4341 2.3213 -1.5357 C 0 0 0 0 0 0 -3.7559 1.7519 -1.8953 C 0 0 0 0 0 0 -4.6944 1.6275 -1.1074 O 0 0 0 0 0 0 -0.0784 3.7929 1.0283 C 0 0 0 0 0 0 -0.7782 4.0441 2.0085 O 0 0 0 0 0 0 1.2610 3.9030 1.0197 O 0 0 0 0 0 0 1.9494 4.3185 2.1984 C 0 0 0 0 0 0 3.4251 3.9164 2.1122 C 0 0 0 0 0 0 4.1120 3.9482 3.1297 O 0 0 0 0 0 0 3.8752 3.5504 0.9004 N 0 0 0 0 0 0 5.1394 3.0491 0.4864 C 0 0 0 0 0 0 6.2934 3.0308 1.3077 C 0 0 0 0 0 0 7.5105 2.5227 0.8127 C 0 0 0 0 0 0 7.5913 2.0336 -0.5045 C 0 0 0 0 0 0 6.4517 2.0532 -1.3297 C 0 0 0 0 0 0 5.2322 2.5559 -0.8369 C 0 0 0 0 0 0 3.8175 2.5707 -1.8994 S 0 0 0 0 0 0 3.2144 0.9318 -1.6636 C 0 0 0 0 0 0 2.3467 0.6442 -0.5913 C 0 0 0 0 0 0 1.8579 -0.6647 -0.4143 C 0 0 0 0 0 0 2.2370 -1.6850 -1.3090 C 0 0 0 0 0 0 3.1043 -1.3960 -2.3812 C 0 0 0 0 0 0 3.5929 -0.0866 -2.5593 C 0 0 0 0 0 0 -10.4508 -3.0559 -6.3235 H 0 0 0 0 0 0 -10.4524 -1.3941 -6.9133 H 0 0 0 0 0 0 -9.3530 -2.5780 -7.6181 H 0 0 0 0 0 0 -8.1326 -2.7500 -5.4336 H 0 0 0 0 0 0 -9.2362 -1.5616 -4.7261 H 0 0 0 0 0 0 -6.4158 1.0903 -6.9450 H 0 0 0 0 0 0 -4.5544 2.1039 -5.7030 H 0 0 0 0 0 0 -5.3171 -0.6103 -2.4097 H 0 0 0 0 0 0 -7.1565 -1.5987 -3.6475 H 0 0 0 0 0 0 0.2647 2.7345 -3.5703 H 0 0 0 0 0 0 1.1863 3.6431 -1.4382 H 0 0 0 0 0 0 -2.5965 2.8211 0.5670 H 0 0 0 0 0 0 1.8725 5.4002 2.3154 H 0 0 0 0 0 0 1.5298 3.8561 3.0945 H 0 0 0 0 0 0 3.1782 3.5745 0.1689 H 0 0 0 0 0 0 6.2767 3.4044 2.3199 H 0 0 0 0 0 0 8.3848 2.5123 1.4478 H 0 0 0 0 0 0 8.5268 1.6465 -0.8823 H 0 0 0 0 0 0 6.5125 1.6816 -2.3419 H 0 0 0 0 0 0 2.0511 1.4212 0.0961 H 0 0 0 0 0 0 1.1923 -0.8860 0.4075 H 0 0 0 0 0 0 1.8622 -2.6897 -1.1733 H 0 0 0 0 0 0 3.3935 -2.1778 -3.0687 H 0 0 0 0 0 0 4.2538 0.1361 -3.3842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 2 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 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03340918 > 43.0597 > 0.000117219 > 1 $$$$ ZINC03341949 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.3946 0.8383 0.9537 C 0 0 0 0 0 0 0.0681 0.9641 0.1885 C 0 0 0 0 0 0 -0.1113 -0.1215 -0.7902 N 0 0 0 0 0 0 -0.5538 -1.4290 -0.2768 C 0 0 0 0 0 0 -2.0822 -1.4716 -0.1628 C 0 0 0 0 0 0 0.4846 0.0399 -2.4135 S 0 0 0 0 0 0 -0.0992 -1.0507 -3.2076 O 0 0 0 0 0 0 0.2959 1.4430 -2.8117 O 0 0 0 0 0 0 2.2440 -0.2705 -2.2464 C 0 0 0 0 0 0 3.1681 0.7208 -2.6307 C 0 0 0 0 0 0 4.5485 0.4908 -2.4665 C 0 0 0 0 0 0 5.0003 -0.7287 -1.9211 C 0 0 0 0 0 0 4.0741 -1.7322 -1.5467 C 0 0 0 0 0 0 2.6924 -1.4901 -1.7059 C 0 0 0 0 0 0 4.5281 -3.0245 -0.9356 C 0 0 0 0 0 0 3.8562 -3.5745 -0.0639 O 0 0 0 0 0 0 5.6539 -3.5373 -1.4530 N 0 0 0 0 0 0 6.2186 -4.6925 -1.0344 N 0 0 0 0 0 0 7.2833 -5.0838 -1.6335 C 0 0 0 0 0 0 7.9820 -6.3258 -1.2641 C 0 0 0 0 0 0 9.1722 -6.7941 -1.8758 C 0 0 0 0 0 0 9.5535 -7.9653 -1.2574 C 0 0 0 0 0 0 8.5867 -8.2830 -0.2915 N 0 0 0 0 0 0 7.6163 -7.2397 -0.2983 C 0 0 0 0 0 0 6.5346 -7.3338 0.6252 C 0 0 0 0 0 0 6.4480 -8.4025 1.4835 C 0 0 0 0 0 0 7.4296 -9.4154 1.4582 C 0 0 0 0 0 0 8.4809 -9.3399 0.5762 C 0 0 0 0 0 0 10.7086 -8.8396 -1.4876 C 0 0 0 0 0 0 10.5644 -10.0568 -1.5921 O 0 0 0 0 0 0 12.0556 -8.2018 -1.5715 C 0 0 0 0 0 0 12.3390 -6.9735 -0.9263 C 0 0 0 0 0 0 13.6226 -6.3984 -1.0179 C 0 0 0 0 0 0 14.6365 -7.0470 -1.7465 C 0 0 0 0 0 0 14.3689 -8.2741 -2.3803 C 0 0 0 0 0 0 13.0859 -8.8509 -2.2900 C 0 0 0 0 0 0 15.8674 -6.4922 -1.8348 F 0 0 0 0 0 0 9.8873 -6.1193 -3.0185 C 0 0 0 0 0 0 1.4846 1.6343 1.6930 H 0 0 0 0 0 0 1.4714 -0.1098 1.4854 H 0 0 0 0 0 0 2.2525 0.9194 0.2875 H 0 0 0 0 0 0 0.0244 1.9252 -0.3259 H 0 0 0 0 0 0 -0.7670 0.9610 0.8892 H 0 0 0 0 0 0 -0.2293 -2.2216 -0.9510 H 0 0 0 0 0 0 -0.0907 -1.6360 0.6878 H 0 0 0 0 0 0 -2.4562 -0.7242 0.5366 H 0 0 0 0 0 0 -2.5488 -1.2877 -1.1315 H 0 0 0 0 0 0 -2.4177 -2.4487 0.1851 H 0 0 0 0 0 0 2.8111 1.6552 -3.0399 H 0 0 0 0 0 0 5.2578 1.2557 -2.7494 H 0 0 0 0 0 0 6.0612 -0.8768 -1.7768 H 0 0 0 0 0 0 1.9729 -2.2395 -1.4126 H 0 0 0 0 0 0 6.1137 -3.0592 -2.2107 H 0 0 0 0 0 0 7.7019 -4.4875 -2.4454 H 0 0 0 0 0 0 5.7763 -6.5572 0.6447 H 0 0 0 0 0 0 5.6162 -8.4640 2.1804 H 0 0 0 0 0 0 7.3547 -10.2614 2.1361 H 0 0 0 0 0 0 9.2461 -10.1072 0.5304 H 0 0 0 0 0 0 11.5773 -6.4654 -0.3522 H 0 0 0 0 0 0 13.8363 -5.4607 -0.5263 H 0 0 0 0 0 0 15.1519 -8.7719 -2.9334 H 0 0 0 0 0 0 12.8928 -9.7968 -2.7774 H 0 0 0 0 0 0 10.4414 -5.2448 -2.6764 H 0 0 0 0 0 0 10.5959 -6.7822 -3.5146 H 0 0 0 0 0 0 9.1887 -5.7892 -3.7875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 19 20 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 38 1 0 0 0 22 23 1 0 0 0 22 29 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 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 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03341949 > 24.8341 > 9.25523e-05 > 1 $$$$ ZINC03343569 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 0.0100 1.4387 -2.2722 C 0 0 0 0 0 0 -0.5966 1.9406 -0.9566 C 0 0 0 0 0 0 0.1452 1.4034 0.2758 C 0 0 0 0 0 0 -0.4631 1.9047 1.5974 C 0 0 0 0 0 0 0.2525 1.3591 2.7546 N 0 0 0 0 0 0 1.2893 2.0337 3.3169 C 0 0 0 0 0 0 1.7045 3.1151 2.9011 O 0 0 0 0 0 0 1.9127 1.3735 4.5179 C 0 0 0 0 0 0 2.9486 2.0353 5.2163 C 0 0 0 0 0 0 3.5247 1.4543 6.3583 C 0 0 0 0 0 0 3.0591 0.2102 6.8128 C 0 0 0 0 0 0 2.0297 -0.4566 6.1218 C 0 0 0 0 0 0 1.4465 0.0997 4.9507 C 0 0 0 0 0 0 0.3472 -0.5335 4.1471 C 0 0 0 0 0 0 -0.1833 0.1089 3.1506 N 0 0 0 0 0 0 -0.1592 -1.9225 4.4443 C 0 0 0 0 0 0 0.3891 -2.7206 5.2054 O 0 0 0 0 0 0 -1.2710 -2.2789 3.7856 N 0 0 0 0 0 0 -1.8126 -3.5590 3.9574 N 0 0 0 0 0 0 -2.9427 -3.8946 3.3297 C 0 0 0 0 0 0 -3.5260 -3.1192 2.5700 O 0 0 0 0 0 0 -3.4250 -5.2998 3.5448 C 0 0 0 0 0 0 -3.2291 -5.9597 4.7809 C 0 0 0 0 0 0 -3.6924 -7.2767 4.9665 C 0 0 0 0 0 0 -4.3632 -7.9462 3.9223 C 0 0 0 0 0 0 -4.5760 -7.2867 2.6943 C 0 0 0 0 0 0 -4.1148 -5.9689 2.5106 C 0 0 0 0 0 0 -4.8505 -9.3734 4.1175 C 0 0 0 0 0 0 -3.8956 -10.4506 3.8323 N 0 0 0 0 0 0 -4.2637 -11.8202 3.9738 C 0 0 0 0 0 0 -5.4634 -12.4494 4.3690 C 0 0 0 0 0 0 -5.5134 -13.8671 4.4091 C 0 0 0 0 0 0 -4.3836 -14.6553 4.0605 C 0 0 0 0 0 0 -3.1763 -14.0381 3.6631 C 0 0 0 0 0 0 -3.2007 -12.6436 3.6471 C 0 0 0 0 0 0 -2.1646 -11.8093 3.3009 C 0 0 0 0 0 0 -0.9415 -12.3935 2.9191 C 0 0 0 0 0 0 -0.8425 -13.8095 2.9115 C 0 0 0 0 0 0 -1.9480 -14.6249 3.2795 C 0 0 0 0 0 0 -2.5988 -10.3891 3.4163 C 0 0 0 0 0 0 -1.8847 -9.4164 3.1762 O 0 0 0 0 0 0 -0.5352 1.8360 -3.1288 H 0 0 0 0 0 0 1.0513 1.7475 -2.3708 H 0 0 0 0 0 0 -0.0241 0.3505 -2.3342 H 0 0 0 0 0 0 -1.6463 1.6471 -0.9106 H 0 0 0 0 0 0 -0.5806 3.0314 -0.9472 H 0 0 0 0 0 0 0.1327 0.3126 0.2596 H 0 0 0 0 0 0 1.1939 1.7007 0.2246 H 0 0 0 0 0 0 -0.4630 2.9966 1.6191 H 0 0 0 0 0 0 -1.5139 1.6154 1.6532 H 0 0 0 0 0 0 3.3006 3.0003 4.8772 H 0 0 0 0 0 0 4.3152 1.9667 6.8885 H 0 0 0 0 0 0 3.4906 -0.2366 7.6973 H 0 0 0 0 0 0 1.7115 -1.3995 6.5343 H 0 0 0 0 0 0 -1.7986 -1.7254 3.1194 H 0 0 0 0 0 0 -1.2375 -4.1402 4.5534 H 0 0 0 0 0 0 -2.7238 -5.4643 5.5973 H 0 0 0 0 0 0 -3.5230 -7.7732 5.9110 H 0 0 0 0 0 0 -5.0870 -7.7881 1.8852 H 0 0 0 0 0 0 -4.2823 -5.4700 1.5661 H 0 0 0 0 0 0 -5.1879 -9.4831 5.1486 H 0 0 0 0 0 0 -5.7322 -9.5273 3.4946 H 0 0 0 0 0 0 -6.3330 -11.8673 4.6375 H 0 0 0 0 0 0 -6.4278 -14.3577 4.7103 H 0 0 0 0 0 0 -4.4482 -15.7329 4.0995 H 0 0 0 0 0 0 -0.1037 -11.7701 2.6401 H 0 0 0 0 0 0 0.0884 -14.2749 2.6211 H 0 0 0 0 0 0 -1.8475 -15.7002 3.2656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 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 51 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 54 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 18 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 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 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 40 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 40 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 M END > ZINC03343569 > 96.7909 > 5.85684e-05 > 1 $$$$ ZINC03343741 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 16.1792 8.4216 1.5477 C 0 0 0 0 0 0 15.2354 7.7773 0.5193 C 0 0 0 0 0 0 13.8242 8.3713 0.5507 C 0 0 0 0 0 0 13.6656 9.5449 0.8778 O 0 0 0 0 0 0 12.8302 7.5299 0.2168 N 0 0 0 0 0 0 11.4302 7.7696 0.1444 C 0 0 0 0 0 0 10.8553 9.0582 0.0419 C 0 0 0 0 0 0 9.4578 9.2097 -0.0449 C 0 0 0 0 0 0 8.6037 8.0840 -0.0381 C 0 0 0 0 0 0 9.1831 6.7955 0.0529 C 0 0 0 0 0 0 10.5809 6.6436 0.1390 C 0 0 0 0 0 0 7.1271 8.2909 -0.1310 C 0 0 0 0 0 0 6.6159 9.4074 -0.2300 O 0 0 0 0 0 0 6.2452 7.0385 -0.1000 C 0 0 0 0 0 0 4.4598 7.3959 -0.1966 S 0 0 0 0 0 0 3.8584 5.7436 -0.1000 C 0 0 0 0 0 0 4.6414 4.6641 -0.0822 N 0 0 0 0 0 0 3.7846 3.5909 -0.0446 N 0 0 0 0 0 0 2.5485 4.1032 -0.0290 C 0 0 0 0 0 0 2.5424 5.4560 -0.0614 N 0 0 0 0 0 0 1.4109 6.3735 -0.1024 C 0 0 0 0 0 0 1.2167 7.1403 1.2171 C 0 0 0 0 0 0 -0.0211 8.0124 1.1743 C 0 0 0 0 0 0 0.0593 9.3330 0.6853 C 0 0 0 0 0 0 -1.0944 10.1394 0.6378 C 0 0 0 0 0 0 -2.3308 9.6281 1.0778 C 0 0 0 0 0 0 -2.4135 8.3095 1.5657 C 0 0 0 0 0 0 -1.2605 7.5020 1.6137 C 0 0 0 0 0 0 1.3670 3.2468 -0.0368 C 0 0 0 0 0 0 1.1644 2.3663 -1.1215 C 0 0 0 0 0 0 0.0294 1.5324 -1.1604 C 0 0 0 0 0 0 -0.9075 1.5724 -0.1099 C 0 0 0 0 0 0 -0.7047 2.4419 0.9796 C 0 0 0 0 0 0 0.4300 3.2751 1.0203 C 0 0 0 0 0 0 0.6101 4.0940 2.0828 F 0 0 0 0 0 0 16.3167 9.4848 1.3455 H 0 0 0 0 0 0 15.7848 8.3262 2.5601 H 0 0 0 0 0 0 17.1619 7.9512 1.5256 H 0 0 0 0 0 0 15.1863 6.7036 0.7025 H 0 0 0 0 0 0 15.6397 7.9103 -0.4845 H 0 0 0 0 0 0 13.1174 6.5826 0.0354 H 0 0 0 0 0 0 11.4651 9.9492 0.0209 H 0 0 0 0 0 0 9.0433 10.2061 -0.1187 H 0 0 0 0 0 0 8.5753 5.9027 0.0587 H 0 0 0 0 0 0 10.9937 5.6476 0.2084 H 0 0 0 0 0 0 6.4438 6.4920 0.8219 H 0 0 0 0 0 0 6.5203 6.3949 -0.9354 H 0 0 0 0 0 0 1.5645 7.0740 -0.9243 H 0 0 0 0 0 0 0.5072 5.8148 -0.3453 H 0 0 0 0 0 0 1.1364 6.4534 2.0590 H 0 0 0 0 0 0 2.0806 7.7707 1.4297 H 0 0 0 0 0 0 1.0047 9.7322 0.3454 H 0 0 0 0 0 0 -1.0300 11.1513 0.2644 H 0 0 0 0 0 0 -3.2150 10.2480 1.0423 H 0 0 0 0 0 0 -3.3616 7.9177 1.9045 H 0 0 0 0 0 0 -1.3305 6.4909 1.9893 H 0 0 0 0 0 0 1.8871 2.3321 -1.9246 H 0 0 0 0 0 0 -0.1199 0.8606 -1.9941 H 0 0 0 0 0 0 -1.7780 0.9325 -0.1359 H 0 0 0 0 0 0 -1.4168 2.4697 1.7913 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 39 1 0 0 0 2 40 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 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 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 M END > ZINC03343741 > 21.3663 > 0.000106901 > 1 $$$$ ZINC03344615 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.2434 -6.5551 -1.9081 C 0 0 0 0 0 0 -2.2690 -6.4069 -0.8034 C 0 0 0 0 0 0 -2.2363 -7.2680 0.3113 C 0 0 0 0 0 0 -3.1991 -7.1412 1.3322 C 0 0 0 0 0 0 -4.1942 -6.1480 1.2388 C 0 0 0 0 0 0 -4.2307 -5.2711 0.1304 C 0 0 0 0 0 0 -3.2668 -5.4162 -0.8951 C 0 0 0 0 0 0 -5.2425 -4.2657 0.0479 N 0 0 0 0 0 0 -6.5618 -4.5192 0.0664 C 0 0 0 0 0 0 -7.1156 -5.6040 0.2560 O 0 0 0 0 0 0 -7.1668 -3.2279 -0.1766 C 0 0 0 0 0 0 -8.5055 -3.0465 -0.2168 C 0 0 0 0 0 0 -9.2786 -1.8128 -0.4719 C 0 0 0 0 0 0 -8.7318 -0.6536 -1.0684 C 0 0 0 0 0 0 -9.5169 0.4999 -1.2616 C 0 0 0 0 0 0 -10.8727 0.5225 -0.8551 C 0 0 0 0 0 0 -11.4155 -0.6299 -0.2570 C 0 0 0 0 0 0 -10.6294 -1.7821 -0.0657 C 0 0 0 0 0 0 -11.7119 1.6047 -1.0038 O 0 0 0 0 0 0 -11.1877 2.7799 -1.6041 C 0 0 0 0 0 0 -6.1845 -2.2677 -0.3165 N 0 0 0 0 0 0 -5.0719 -2.8963 -0.1703 C 0 0 0 0 0 0 -3.3639 -2.2648 -0.1523 S 0 0 0 0 0 0 -3.6728 -0.4941 -0.4357 C 0 0 0 0 0 0 -2.4116 0.3654 -0.5077 C 0 0 0 0 0 0 -2.4455 1.4081 -1.1557 O 0 0 0 0 0 0 -1.3323 -0.0851 0.1583 N 0 0 0 0 0 0 -0.0341 0.4829 0.2767 C 0 0 0 0 0 0 1.0003 -0.3686 0.7204 C 0 0 0 0 0 0 2.3115 0.1184 0.8808 C 0 0 0 0 0 0 2.6032 1.4686 0.6058 C 0 0 0 0 0 0 3.9147 1.9621 0.7647 C 0 0 0 0 0 0 4.1980 3.3145 0.4908 C 0 0 0 0 0 0 3.1719 4.1767 0.0580 C 0 0 0 0 0 0 1.8604 3.6882 -0.1020 C 0 0 0 0 0 0 1.5711 2.3348 0.1698 C 0 0 0 0 0 0 0.2591 1.8428 0.0108 C 0 0 0 0 0 0 -3.1758 -8.0793 2.5211 C 0 0 0 0 0 0 -1.6180 -7.2280 -2.6798 H 0 0 0 0 0 0 -1.0243 -5.5913 -2.3687 H 0 0 0 0 0 0 -0.3089 -6.9626 -1.5214 H 0 0 0 0 0 0 -1.4776 -8.0348 0.3784 H 0 0 0 0 0 0 -4.9369 -6.0634 2.0200 H 0 0 0 0 0 0 -3.2939 -4.7718 -1.7621 H 0 0 0 0 0 0 -9.1151 -3.9297 -0.0753 H 0 0 0 0 0 0 -7.7075 -0.6317 -1.4037 H 0 0 0 0 0 0 -9.0520 1.3552 -1.7266 H 0 0 0 0 0 0 -12.4478 -0.6273 0.0604 H 0 0 0 0 0 0 -11.0755 -2.6474 0.4023 H 0 0 0 0 0 0 -10.3616 3.1905 -1.0219 H 0 0 0 0 0 0 -10.8527 2.5906 -2.6248 H 0 0 0 0 0 0 -11.9681 3.5395 -1.6493 H 0 0 0 0 0 0 -4.3109 -0.1083 0.3597 H 0 0 0 0 0 0 -4.2268 -0.3793 -1.3684 H 0 0 0 0 0 0 -1.4521 -0.9924 0.5820 H 0 0 0 0 0 0 0.8010 -1.4079 0.9374 H 0 0 0 0 0 0 3.0916 -0.5492 1.2161 H 0 0 0 0 0 0 4.7077 1.3082 1.0967 H 0 0 0 0 0 0 5.2034 3.6907 0.6129 H 0 0 0 0 0 0 3.3899 5.2137 -0.1523 H 0 0 0 0 0 0 1.0790 4.3556 -0.4358 H 0 0 0 0 0 0 -0.5105 2.5282 -0.3099 H 0 0 0 0 0 0 -3.8352 -8.9286 2.3405 H 0 0 0 0 0 0 -2.1696 -8.4577 2.7030 H 0 0 0 0 0 0 -3.5121 -7.5696 3.4244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 22 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 21 1 0 0 0 12 13 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 22 23 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 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 37 2 0 0 0 28 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03344615 > 41.5572 > 8.73781e-05 > 1 $$$$ ZINC03347108 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 1.1930 6.6361 -3.5617 C 0 0 0 0 0 0 2.4194 6.3548 -2.6864 C 0 0 0 0 0 0 2.2326 6.8556 -1.3368 N 0 0 0 0 0 0 1.6815 6.1495 -0.2628 C 0 0 0 0 0 0 1.1808 4.8318 -0.2026 C 0 0 0 0 0 0 0.6698 4.3238 1.0061 C 0 0 0 0 0 0 0.6574 5.1321 2.1574 C 0 0 0 0 0 0 1.1541 6.4482 2.0990 C 0 0 0 0 0 0 1.6715 6.9794 0.8952 C 0 0 0 0 0 0 2.2305 8.2421 0.5040 C 0 0 0 0 0 0 2.5607 8.1347 -0.8763 C 0 0 0 0 0 0 3.1298 9.2276 -1.5598 C 0 0 0 0 0 0 3.3755 10.4351 -0.8823 C 0 0 0 0 0 0 3.0505 10.5673 0.4827 C 0 0 0 0 0 0 2.4897 9.4631 1.1673 C 0 0 0 0 0 0 3.3262 11.8196 1.0942 N 0 0 0 0 0 0 2.8491 12.3485 2.2350 C 0 0 0 0 0 0 2.1004 11.7702 3.0179 O 0 0 0 0 0 0 3.3201 13.7663 2.5480 C 0 0 0 0 0 0 3.4694 14.8125 1.0598 S 0 0 0 0 0 0 2.0311 15.7994 1.3075 C 0 0 0 0 0 0 1.8812 16.5666 2.3892 N 0 0 0 0 0 0 0.6652 17.1846 2.2394 N 0 0 0 0 0 0 0.1836 16.7428 1.0752 C 0 0 0 0 0 0 1.0139 15.8947 0.4220 N 0 0 0 0 0 0 0.8113 15.2241 -0.8676 C 0 0 1 0 0 0 -0.1326 15.5821 -1.2730 H 0 0 0 0 0 0 1.8719 15.6050 -1.9153 C 0 0 0 0 0 0 0.6412 13.7027 -0.7016 C 0 0 0 0 0 0 -0.1102 13.4467 0.4721 O 0 0 0 0 0 0 -0.5068 12.0921 0.6002 C 0 0 0 0 0 0 -1.1485 17.1839 0.5453 C 0 0 0 0 0 0 -1.9319 16.0223 0.3058 O 0 0 0 0 0 0 -3.1425 16.1802 -0.3312 C 0 0 0 0 0 0 -3.8459 17.4100 -0.3890 C 0 0 0 0 0 0 -5.0856 17.4924 -1.0535 C 0 0 0 0 0 0 -5.6370 16.3511 -1.6652 C 0 0 0 0 0 0 -4.9456 15.1264 -1.6105 C 0 0 0 0 0 0 -3.7070 15.0416 -0.9473 C 0 0 0 0 0 0 -3.0496 13.8580 -0.9203 F 0 0 0 0 0 0 0.9970 7.7066 -3.6293 H 0 0 0 0 0 0 1.3392 6.2570 -4.5729 H 0 0 0 0 0 0 0.3021 6.1601 -3.1508 H 0 0 0 0 0 0 3.3095 6.8157 -3.1147 H 0 0 0 0 0 0 2.6200 5.2842 -2.6418 H 0 0 0 0 0 0 1.1849 4.2067 -1.0826 H 0 0 0 0 0 0 0.2869 3.3147 1.0500 H 0 0 0 0 0 0 0.2651 4.7453 3.0866 H 0 0 0 0 0 0 1.1390 7.0666 2.9845 H 0 0 0 0 0 0 3.3777 9.1440 -2.6069 H 0 0 0 0 0 0 3.8097 11.2613 -1.4257 H 0 0 0 0 0 0 2.2418 9.5207 2.2158 H 0 0 0 0 0 0 3.8903 12.4625 0.5595 H 0 0 0 0 0 0 2.6459 14.2129 3.2795 H 0 0 0 0 0 0 4.2958 13.7030 3.0287 H 0 0 0 0 0 0 2.8595 15.2200 -1.6652 H 0 0 0 0 0 0 1.6079 15.2024 -2.8936 H 0 0 0 0 0 0 1.9523 16.6876 -2.0178 H 0 0 0 0 0 0 0.1382 13.2920 -1.5788 H 0 0 0 0 0 0 1.6083 13.2067 -0.6264 H 0 0 0 0 0 0 0.3504 11.4204 0.5941 H 0 0 0 0 0 0 -1.0332 11.9537 1.5446 H 0 0 0 0 0 0 -1.1815 11.8026 -0.2062 H 0 0 0 0 0 0 -1.6282 17.8262 1.2853 H 0 0 0 0 0 0 -0.9975 17.7584 -0.3697 H 0 0 0 0 0 0 -3.4622 18.3029 0.0796 H 0 0 0 0 0 0 -5.6174 18.4328 -1.0889 H 0 0 0 0 0 0 -6.5889 16.4128 -2.1729 H 0 0 0 0 0 0 -5.3605 14.2452 -2.0768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 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 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 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 23 24 2 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 M END > ZINC03347108 > 26_S_25_29_28_27 > 12.8087 > 8.29182e-05 > 1 > 26_S_25_29_28_27 $$$$ ZINC03351050 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.4764 -3.8190 -1.1953 C 0 0 0 0 0 0 0.8287 -3.2649 -1.7822 C 0 0 0 0 0 0 0.6055 -2.4632 -3.0615 C 0 0 0 0 0 0 0.2566 -3.1704 -4.2302 C 0 0 0 0 0 0 0.0516 -2.4915 -5.4430 C 0 0 0 0 0 0 0.1939 -1.0947 -5.4979 C 0 0 0 0 0 0 0.5446 -0.3630 -4.3449 C 0 0 0 0 0 0 0.7562 -1.0494 -3.1183 C 0 0 0 0 0 0 1.1064 -0.3278 -1.9527 N 0 0 0 0 0 0 2.3292 0.0907 -1.5653 C 0 0 0 0 0 0 2.2360 0.7653 -0.4099 N 0 0 0 0 0 0 0.8948 0.7804 -0.0549 N 0 0 0 0 0 0 0.2539 0.1198 -1.0196 C 0 0 0 0 0 0 -1.4878 -0.1243 -1.0880 S 0 0 0 0 0 0 -1.7824 -0.3245 0.7022 C 0 0 0 0 0 0 -3.1056 -1.0020 1.0598 C 0 0 0 0 0 0 -3.3890 -1.1595 2.2439 O 0 0 0 0 0 0 -3.8802 -1.3850 0.0293 N 0 0 0 0 0 0 -5.1388 -2.0448 0.0174 C 0 0 0 0 0 0 -5.8215 -2.0985 -1.2167 C 0 0 0 0 0 0 -7.0685 -2.7445 -1.3180 C 0 0 0 0 0 0 -7.6495 -3.3466 -0.1866 C 0 0 0 0 0 0 -6.9659 -3.3114 1.0464 C 0 0 0 0 0 0 -5.7190 -2.6651 1.1507 C 0 0 0 0 0 0 -8.8612 -3.9764 -0.3113 O 0 0 0 0 0 0 -9.8748 -3.5848 0.5256 C 0 0 0 0 0 0 -10.3058 -2.2411 0.5714 C 0 0 0 0 0 0 -11.3528 -1.8625 1.4345 C 0 0 0 0 0 0 -11.9766 -2.8264 2.2505 C 0 0 0 0 0 0 -11.5542 -4.1693 2.2012 C 0 0 0 0 0 0 -10.5066 -4.5470 1.3381 C 0 0 0 0 0 0 3.6072 -0.0887 -2.2566 C 0 0 0 0 0 0 4.5629 0.9470 -2.2429 C 0 0 0 0 0 0 5.7802 0.7670 -2.9249 C 0 0 0 0 0 0 6.0030 -0.4493 -3.5907 C 0 0 0 0 0 0 5.1037 -1.4507 -3.6059 N 0 0 0 0 0 0 3.9373 -1.2698 -2.9524 C 0 0 0 0 0 0 0.6732 1.1509 -4.4718 C 0 0 0 0 0 0 1.9591 1.5687 -5.1960 C 0 0 0 0 0 0 -1.1708 -3.0209 -0.9382 H 0 0 0 0 0 0 -0.9801 -4.4818 -1.8994 H 0 0 0 0 0 0 -0.2813 -4.3905 -0.2875 H 0 0 0 0 0 0 1.4981 -4.0941 -2.0152 H 0 0 0 0 0 0 1.3499 -2.6811 -1.0244 H 0 0 0 0 0 0 0.1463 -4.2450 -4.2003 H 0 0 0 0 0 0 -0.2150 -3.0433 -6.3333 H 0 0 0 0 0 0 0.0325 -0.5826 -6.4357 H 0 0 0 0 0 0 -0.9817 -0.9286 1.1306 H 0 0 0 0 0 0 -1.7355 0.6514 1.1865 H 0 0 0 0 0 0 -3.5027 -1.1261 -0.8713 H 0 0 0 0 0 0 -5.3971 -1.6419 -2.0989 H 0 0 0 0 0 0 -7.5848 -2.7791 -2.2659 H 0 0 0 0 0 0 -7.3989 -3.7806 1.9176 H 0 0 0 0 0 0 -5.2280 -2.6670 2.1117 H 0 0 0 0 0 0 -9.8295 -1.5003 -0.0540 H 0 0 0 0 0 0 -11.6766 -0.8324 1.4698 H 0 0 0 0 0 0 -12.7797 -2.5362 2.9128 H 0 0 0 0 0 0 -12.0333 -4.9104 2.8243 H 0 0 0 0 0 0 -10.1829 -5.5767 1.2984 H 0 0 0 0 0 0 4.3644 1.8729 -1.7223 H 0 0 0 0 0 0 6.5306 1.5437 -2.9344 H 0 0 0 0 0 0 6.9267 -0.6232 -4.1228 H 0 0 0 0 0 0 3.2624 -2.1097 -2.9815 H 0 0 0 0 0 0 -0.1900 1.5213 -5.0264 H 0 0 0 0 0 0 0.6207 1.6422 -3.5008 H 0 0 0 0 0 0 2.0267 2.6540 -5.2728 H 0 0 0 0 0 0 2.8455 1.2180 -4.6691 H 0 0 0 0 0 0 1.9945 1.1628 -6.2073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 47 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 1 0 0 0 10 11 2 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 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03351050 > -7.76731 > 5.04508e-05 > 1 $$$$ ZINC03351369 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 13.2960 0.9507 -1.4512 C 0 0 0 0 0 0 11.8197 0.5407 -1.5932 C 0 0 0 0 0 0 11.5943 -0.2051 -2.9241 C 0 0 0 0 0 0 11.3020 -0.2364 -0.3497 C 0 0 1 0 0 0 11.5804 0.3378 0.5360 H 0 0 0 0 0 0 9.7760 -0.4059 -0.2959 C 0 0 0 0 0 0 9.1955 -1.4893 -0.4046 O 0 0 0 0 0 0 9.1728 0.7714 -0.1409 O 0 0 0 0 0 0 7.7538 0.8324 -0.0796 C 0 0 0 0 0 0 7.2828 2.2941 -0.0941 C 0 0 0 0 0 0 8.1053 3.1984 -0.2309 O 0 0 0 0 0 0 5.9636 2.5436 0.0600 N 0 0 0 0 0 0 5.2745 3.8400 -0.0462 C 0 0 2 0 0 0 5.4762 4.4114 0.8612 H 0 0 0 0 0 0 3.8297 3.3989 -0.0202 C 0 0 0 0 0 0 3.7267 2.0784 0.1495 C 0 0 0 0 0 0 4.9907 1.5450 0.2092 N 0 0 0 0 0 0 2.5108 1.2502 0.1143 C 0 0 0 0 0 0 1.3416 1.7195 -0.5232 C 0 0 0 0 0 0 0.1799 0.9230 -0.5445 C 0 0 0 0 0 0 0.1793 -0.3411 0.0762 C 0 0 0 0 0 0 1.3404 -0.8083 0.7216 C 0 0 0 0 0 0 2.5037 -0.0141 0.7430 C 0 0 0 0 0 0 5.6312 4.6852 -1.2647 C 0 0 0 0 0 0 5.5135 4.1501 -2.5651 C 0 0 0 0 0 0 5.8364 4.9317 -3.6916 C 0 0 0 0 0 0 6.2829 6.2671 -3.5330 C 0 0 0 0 0 0 6.3960 6.7942 -2.2315 C 0 0 0 0 0 0 6.0741 6.0139 -1.1044 C 0 0 0 0 0 0 6.6185 7.1028 -4.5755 O 0 0 0 0 0 0 6.5585 6.5837 -5.8956 C 0 0 0 0 0 0 11.9275 -1.5498 -0.2499 N 0 0 0 0 0 0 12.9559 -1.8636 0.5401 C 0 0 0 0 0 0 13.5632 -1.0384 1.2178 O 0 0 0 0 0 0 13.3787 -3.3042 0.5025 C 0 0 0 0 0 0 12.4296 -4.3418 0.3386 C 0 0 0 0 0 0 12.8450 -5.6888 0.3214 C 0 0 0 0 0 0 14.2061 -6.0107 0.4770 C 0 0 0 0 0 0 15.1535 -4.9861 0.6561 C 0 0 0 0 0 0 14.7404 -3.6387 0.6740 C 0 0 0 0 0 0 14.6017 -7.3048 0.4594 F 0 0 0 0 0 0 13.6025 1.6093 -2.2642 H 0 0 0 0 0 0 13.4674 1.4847 -0.5157 H 0 0 0 0 0 0 13.9598 0.0859 -1.4614 H 0 0 0 0 0 0 11.2517 1.4718 -1.6478 H 0 0 0 0 0 0 10.5430 -0.4501 -3.0770 H 0 0 0 0 0 0 11.9073 0.4077 -3.7700 H 0 0 0 0 0 0 12.1638 -1.1339 -2.9670 H 0 0 0 0 0 0 7.4052 0.3443 0.8322 H 0 0 0 0 0 0 7.3106 0.3175 -0.9341 H 0 0 0 0 0 0 3.0139 4.0949 -0.1472 H 0 0 0 0 0 0 5.1431 0.6416 -0.2182 H 0 0 0 0 0 0 1.3274 2.6850 -1.0070 H 0 0 0 0 0 0 -0.7122 1.2827 -1.0368 H 0 0 0 0 0 0 -0.7133 -0.9501 0.0614 H 0 0 0 0 0 0 1.3366 -1.7743 1.2057 H 0 0 0 0 0 0 3.3823 -0.3771 1.2558 H 0 0 0 0 0 0 5.1738 3.1338 -2.7001 H 0 0 0 0 0 0 5.7333 4.4830 -4.6672 H 0 0 0 0 0 0 6.7397 7.8095 -2.0987 H 0 0 0 0 0 0 6.1787 6.4401 -0.1175 H 0 0 0 0 0 0 6.8719 7.3545 -6.5995 H 0 0 0 0 0 0 7.2285 5.7319 -6.0198 H 0 0 0 0 0 0 5.5428 6.2880 -6.1614 H 0 0 0 0 0 0 11.4734 -2.2920 -0.7574 H 0 0 0 0 0 0 11.3774 -4.1173 0.2378 H 0 0 0 0 0 0 12.1216 -6.4809 0.1956 H 0 0 0 0 0 0 16.1962 -5.2370 0.7834 H 0 0 0 0 0 0 15.4717 -2.8555 0.8200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 18 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 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC03351369 > 4_S_32_6_2_5 > 13_R_12_24_15_14 > 11.0343 > 7.4963e-05 > 1 > 4_S_32_6_2_5 > 13_R_12_24_15_14 $$$$ ZINC03354317 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -11.4170 5.3373 -1.0872 C 0 0 0 0 0 0 -10.4364 4.2015 -0.8800 C 0 0 0 0 0 0 -10.0893 3.7954 0.4245 C 0 0 0 0 0 0 -9.1783 2.7388 0.6180 C 0 0 0 0 0 0 -8.6113 2.0784 -0.4917 C 0 0 0 0 0 0 -8.9588 2.4875 -1.7973 C 0 0 0 0 0 0 -9.8693 3.5443 -1.9906 C 0 0 0 0 0 0 -7.6343 0.9367 -0.2833 C 0 0 0 0 0 0 -8.0294 -0.2427 -1.0346 N 0 0 0 0 0 0 -7.2776 -1.3403 -1.1592 C 0 0 0 0 0 0 -6.1499 -1.4254 -0.6710 O 0 0 0 0 0 0 -7.8622 -2.4432 -2.0121 C 0 0 0 0 0 0 -9.2615 -2.6639 -1.9825 C 0 0 0 0 0 0 -9.8533 -3.6779 -2.7568 C 0 0 0 0 0 0 -9.0501 -4.4987 -3.5646 C 0 0 0 0 0 0 -7.6572 -4.3105 -3.5933 C 0 0 0 0 0 0 -7.0467 -3.2873 -2.8266 C 0 0 0 0 0 0 -5.6326 -3.1125 -2.8144 N 0 0 0 0 0 0 -4.6944 -3.4669 -3.7095 C 0 0 0 0 0 0 -4.9231 -4.0416 -4.7712 O 0 0 0 0 0 0 -3.2606 -3.0612 -3.3755 C 0 0 0 0 0 0 -2.8970 -3.0741 -1.5916 S 0 0 0 0 0 0 -1.4458 -1.9616 -1.4930 C 0 0 0 0 0 0 -0.8295 -1.4982 -2.5402 N 0 0 0 0 0 0 0.2695 -0.6525 -2.3744 C 0 0 0 0 0 0 0.9367 -0.1583 -3.5137 C 0 0 0 0 0 0 2.0477 0.6956 -3.3712 C 0 0 0 0 0 0 2.4976 1.0601 -2.0876 C 0 0 0 0 0 0 1.8347 0.5692 -0.9460 C 0 0 0 0 0 0 0.7208 -0.2870 -1.0893 C 0 0 0 0 0 0 -0.0111 -0.8282 0.1040 C 0 0 0 0 0 0 0.3654 -0.5160 1.2386 O 0 0 0 0 0 0 -1.0679 -1.6496 -0.1536 N 0 0 0 0 0 0 -1.7969 -2.1644 0.9677 C 0 0 0 0 0 0 -2.9358 -1.4705 1.4602 C 0 0 0 0 0 0 -3.6637 -2.0020 2.5439 C 0 0 0 0 0 0 -3.2671 -3.2097 3.1438 C 0 0 0 0 0 0 -2.1374 -3.8957 2.6653 C 0 0 0 0 0 0 -1.3979 -3.3832 1.5800 C 0 0 0 0 0 0 -0.1824 -4.1527 1.0901 C 0 0 0 0 0 0 -3.3931 -0.1591 0.8426 C 0 0 0 0 0 0 -12.4354 4.9512 -1.1347 H 0 0 0 0 0 0 -11.3594 6.0558 -0.2691 H 0 0 0 0 0 0 -11.2071 5.8692 -2.0157 H 0 0 0 0 0 0 -10.5194 4.2926 1.2822 H 0 0 0 0 0 0 -8.9209 2.4387 1.6236 H 0 0 0 0 0 0 -8.5234 1.9977 -2.6565 H 0 0 0 0 0 0 -10.1277 3.8496 -2.9945 H 0 0 0 0 0 0 -7.5629 0.6815 0.7754 H 0 0 0 0 0 0 -6.6416 1.2642 -0.5982 H 0 0 0 0 0 0 -8.9238 -0.2188 -1.4981 H 0 0 0 0 0 0 -9.9003 -2.0621 -1.3525 H 0 0 0 0 0 0 -10.9224 -3.8332 -2.7244 H 0 0 0 0 0 0 -9.4981 -5.2846 -4.1553 H 0 0 0 0 0 0 -7.0701 -4.9789 -4.2054 H 0 0 0 0 0 0 -5.2877 -2.5975 -2.0099 H 0 0 0 0 0 0 -3.1146 -2.0576 -3.7748 H 0 0 0 0 0 0 -2.5580 -3.7170 -3.8901 H 0 0 0 0 0 0 0.5982 -0.4338 -4.5023 H 0 0 0 0 0 0 2.5551 1.0706 -4.2481 H 0 0 0 0 0 0 3.3501 1.7150 -1.9776 H 0 0 0 0 0 0 2.1804 0.8494 0.0395 H 0 0 0 0 0 0 -4.5333 -1.4853 2.9228 H 0 0 0 0 0 0 -3.8292 -3.6094 3.9751 H 0 0 0 0 0 0 -1.8423 -4.8205 3.1395 H 0 0 0 0 0 0 0.7217 -3.5579 1.2231 H 0 0 0 0 0 0 -0.0515 -5.0837 1.6420 H 0 0 0 0 0 0 -0.2833 -4.4038 0.0344 H 0 0 0 0 0 0 -3.6233 -0.2884 -0.2146 H 0 0 0 0 0 0 -4.2930 0.2166 1.3298 H 0 0 0 0 0 0 -2.6165 0.5996 0.9421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 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 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 41 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 M END > ZINC03354317 > 24.4916 > 8.1745e-05 > 1 $$$$ ZINC03355874 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.8389 7.9215 1.1074 C 0 0 0 0 0 0 -1.3563 7.5396 1.1229 C 0 0 0 0 0 0 -1.2092 6.2259 0.6158 O 0 0 0 0 0 0 0.0195 5.6832 0.5346 C 0 0 0 0 0 0 1.0527 6.2572 0.8837 O 0 0 0 0 0 0 0.0042 4.3210 -0.0130 C 0 0 0 0 0 0 1.0520 3.4666 -0.3115 C 0 0 0 0 0 0 0.4513 2.2692 -0.8273 C 0 0 0 0 0 0 0.8987 1.0214 -1.3222 C 0 0 0 0 0 0 -0.0215 0.0417 -1.7584 C 0 0 0 0 0 0 -1.4098 0.2898 -1.7095 C 0 0 0 0 0 0 -1.8821 1.5246 -1.2238 C 0 0 0 0 0 0 -0.9479 2.4817 -0.7973 C 0 0 0 0 0 0 -1.2092 3.7353 -0.2978 O 0 0 0 0 0 0 2.5181 3.7293 -0.1514 C 0 0 0 0 0 0 3.1019 4.6548 -1.5946 S 0 0 0 0 0 0 4.8249 4.9629 -1.0804 C 0 0 0 0 0 0 5.6597 5.7680 -2.0795 C 0 0 0 0 0 0 6.8691 5.8732 -1.8919 O 0 0 0 0 0 0 4.9923 6.3072 -3.1142 N 0 0 0 0 0 0 5.4595 7.0944 -4.2010 C 0 0 0 0 0 0 4.5764 7.2837 -5.2839 C 0 0 0 0 0 0 4.9561 8.0605 -6.3955 C 0 0 0 0 0 0 6.2331 8.6712 -6.4407 C 0 0 0 0 0 0 7.1087 8.4875 -5.3537 C 0 0 0 0 0 0 6.7319 7.7112 -4.2414 C 0 0 0 0 0 0 6.6897 9.4459 -7.4842 O 0 0 0 0 0 0 5.8323 9.6526 -8.6001 C 0 0 0 0 0 0 6.4804 10.5097 -9.6731 C 0 0 0 0 0 0 7.8845 10.5457 -9.8134 C 0 0 0 0 0 0 8.4773 11.3284 -10.8236 C 0 0 0 0 0 0 7.6686 12.0743 -11.7027 C 0 0 0 0 0 0 6.2669 12.0353 -11.5725 C 0 0 0 0 0 0 5.6744 11.2525 -10.5619 C 0 0 0 0 0 0 -3.4253 7.2397 1.7236 H 0 0 0 0 0 0 -2.9838 8.9306 1.4932 H 0 0 0 0 0 0 -3.2409 7.8891 0.0945 H 0 0 0 0 0 0 -0.9649 7.5904 2.1401 H 0 0 0 0 0 0 -0.7810 8.2386 0.5139 H 0 0 0 0 0 0 1.9582 0.8215 -1.3704 H 0 0 0 0 0 0 0.3400 -0.9059 -2.1350 H 0 0 0 0 0 0 -2.1082 -0.4647 -2.0458 H 0 0 0 0 0 0 -2.9379 1.7426 -1.1773 H 0 0 0 0 0 0 2.7268 4.2901 0.7601 H 0 0 0 0 0 0 3.0758 2.7952 -0.0769 H 0 0 0 0 0 0 4.8218 5.4985 -0.1307 H 0 0 0 0 0 0 5.3208 4.0075 -0.9071 H 0 0 0 0 0 0 4.0110 6.0639 -3.1209 H 0 0 0 0 0 0 3.5966 6.8290 -5.2748 H 0 0 0 0 0 0 4.2470 8.1716 -7.2008 H 0 0 0 0 0 0 8.0839 8.9513 -5.3723 H 0 0 0 0 0 0 7.4372 7.6112 -3.4306 H 0 0 0 0 0 0 5.5666 8.6958 -9.0520 H 0 0 0 0 0 0 4.9129 10.1401 -8.2713 H 0 0 0 0 0 0 8.5101 9.9731 -9.1434 H 0 0 0 0 0 0 9.5528 11.3550 -10.9232 H 0 0 0 0 0 0 8.1237 12.6747 -12.4773 H 0 0 0 0 0 0 5.6461 12.6054 -12.2483 H 0 0 0 0 0 0 4.5985 11.2250 -10.4696 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 38 1 0 0 0 2 39 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 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 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 19 2 0 0 0 18 20 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 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 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03355874 > 11.443 > 8.97166e-05 > 1 $$$$ ZINC03360215 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -7.6947 -4.3974 -4.1117 C 0 0 0 0 0 0 -8.2531 -4.2027 -2.7884 N 0 0 0 0 0 0 -9.3778 -4.7108 -2.2617 C 0 0 0 0 0 0 -9.6244 -4.3424 -1.0061 N 0 0 0 0 0 0 -8.5696 -3.5174 -0.6739 N 0 0 0 0 0 0 -7.7889 -3.4667 -1.7603 C 0 0 0 0 0 0 -6.2888 -2.5483 -1.8863 S 0 0 0 0 0 0 -6.3494 -1.6700 -0.2979 C 0 0 0 0 0 0 -5.1440 -0.7571 -0.1835 C 0 0 0 0 0 0 -5.2187 0.5750 -0.6388 C 0 0 0 0 0 0 -4.0978 1.4216 -0.5356 C 0 0 0 0 0 0 -2.8860 0.9435 0.0085 C 0 0 0 0 0 0 -2.8200 -0.3905 0.4765 C 0 0 0 0 0 0 -3.9416 -1.2370 0.3744 C 0 0 0 0 0 0 -1.7051 1.8651 0.1161 C 0 0 0 0 0 0 -1.8568 3.0675 0.3295 O 0 0 0 0 0 0 -0.5137 1.2854 -0.0945 N 0 0 0 0 0 0 0.6657 1.9487 -0.0682 N 0 0 0 0 0 0 1.7433 1.2618 -0.1698 C 0 0 0 0 0 0 3.0736 1.8803 -0.1570 C 0 0 0 0 0 0 4.2517 1.1876 -0.1984 C 0 0 0 0 0 0 5.2938 2.0918 -0.1999 N 0 0 0 0 0 0 4.8153 3.3531 -0.1707 N 0 0 0 0 0 0 3.4930 3.2516 -0.1317 C 0 0 0 0 0 0 2.7189 4.4985 -0.0939 C 0 0 0 0 0 0 1.6944 4.6951 0.8519 C 0 0 0 0 0 0 0.9439 5.8841 0.8548 C 0 0 0 0 0 0 1.2201 6.9130 -0.0790 C 0 0 0 0 0 0 2.2674 6.7384 -1.0129 C 0 0 0 0 0 0 3.0061 5.5287 -1.0131 C 0 0 0 0 0 0 2.5047 7.7765 -1.8911 O 0 0 0 0 0 0 3.5780 7.6510 -2.8108 C 0 0 0 0 0 0 0.5213 8.1016 -0.1312 O 0 0 0 0 0 0 -0.6304 8.2399 0.6867 C 0 0 0 0 0 0 6.6924 1.8416 -0.2408 C 0 0 0 0 0 0 7.2015 0.5492 0.0279 C 0 0 0 0 0 0 8.5883 0.3034 -0.0172 C 0 0 0 0 0 0 9.4806 1.3459 -0.3301 C 0 0 0 0 0 0 8.9854 2.6362 -0.5953 C 0 0 0 0 0 0 7.5993 2.8828 -0.5500 C 0 0 0 0 0 0 -6.7025 -4.8420 -4.0288 H 0 0 0 0 0 0 -8.3337 -5.0573 -4.6989 H 0 0 0 0 0 0 -7.6125 -3.4358 -4.6194 H 0 0 0 0 0 0 -10.0373 -5.3692 -2.8084 H 0 0 0 0 0 0 -6.3568 -2.3862 0.5249 H 0 0 0 0 0 0 -7.2691 -1.0871 -0.2301 H 0 0 0 0 0 0 -6.1356 0.9531 -1.0679 H 0 0 0 0 0 0 -4.1642 2.4449 -0.8797 H 0 0 0 0 0 0 -1.9171 -0.7729 0.9292 H 0 0 0 0 0 0 -3.8800 -2.2560 0.7292 H 0 0 0 0 0 0 -0.4804 0.3001 -0.2990 H 0 0 0 0 0 0 1.6945 0.1761 -0.2662 H 0 0 0 0 0 0 4.4246 0.1236 -0.2381 H 0 0 0 0 0 0 1.4658 3.9236 1.5721 H 0 0 0 0 0 0 0.1552 5.9776 1.5847 H 0 0 0 0 0 0 3.8056 5.3596 -1.7171 H 0 0 0 0 0 0 3.4196 6.8175 -3.4962 H 0 0 0 0 0 0 3.6461 8.5599 -3.4083 H 0 0 0 0 0 0 4.5313 7.5225 -2.2964 H 0 0 0 0 0 0 -1.3601 7.4540 0.4860 H 0 0 0 0 0 0 -0.3694 8.2309 1.7457 H 0 0 0 0 0 0 -1.1088 9.1956 0.4739 H 0 0 0 0 0 0 6.5428 -0.2662 0.2819 H 0 0 0 0 0 0 8.9694 -0.6857 0.1922 H 0 0 0 0 0 0 10.5444 1.1580 -0.3631 H 0 0 0 0 0 0 9.6671 3.4402 -0.8324 H 0 0 0 0 0 0 7.2349 3.8793 -0.7554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 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 45 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 24 25 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 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC03360215 > 21.8821 > 5.29104e-05 > 1 $$$$ ZINC03361050 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.4846 1.9723 -3.2110 C 0 0 0 0 0 0 -1.4158 2.8028 -2.8216 C 0 0 0 0 0 0 -0.5992 2.4373 -1.7334 C 0 0 0 0 0 0 -0.8471 1.2378 -1.0333 C 0 0 0 0 0 0 -1.9231 0.4121 -1.4214 C 0 0 0 0 0 0 -2.7393 0.7778 -2.5096 C 0 0 0 0 0 0 0.0289 0.8417 0.1386 C 0 0 0 0 0 0 -0.7120 1.4408 1.6800 S 0 0 0 0 0 0 0.4943 0.7971 2.8682 C 0 0 0 0 0 0 -0.0453 0.9951 4.2515 C 0 0 0 0 0 0 0.2625 2.0709 5.1492 C 0 0 0 0 0 0 1.0867 3.2206 5.1402 C 0 0 0 0 0 0 1.1361 4.0865 6.2557 C 0 0 0 0 0 0 0.3600 3.8214 7.4041 C 0 0 0 0 0 0 -0.4730 2.6862 7.4378 C 0 0 0 0 0 0 -0.5046 1.8421 6.3163 C 0 0 0 0 0 0 -1.2523 0.6980 6.1558 O 0 0 0 0 0 0 -0.9624 0.1935 4.9054 C 0 0 0 0 0 0 -1.6527 -1.0507 4.4933 C 0 0 0 0 0 0 -1.2930 -1.6790 3.4983 O 0 0 0 0 0 0 -2.6847 -1.3926 5.2803 N 0 0 0 0 0 0 -3.5880 -2.4815 5.1662 C 0 0 0 0 0 0 -3.2822 -3.6757 4.4665 C 0 0 0 0 0 0 -4.2256 -4.7198 4.3988 C 0 0 0 0 0 0 -5.4763 -4.5739 5.0264 C 0 0 0 0 0 0 -5.7802 -3.4043 5.7478 C 0 0 0 0 0 0 -4.8352 -2.3617 5.8187 C 0 0 0 0 0 0 -6.6850 -5.8922 4.9186 S 0 0 0 0 0 0 -5.9729 -7.1572 4.6854 O 0 0 0 0 0 0 -7.6213 -5.7550 6.0442 O 0 0 0 0 0 0 -7.5605 -5.5150 3.4682 N 0 0 0 0 0 0 -8.5675 -4.4354 3.4795 C 0 0 0 0 0 0 -8.0287 -3.1540 2.8177 C 0 0 0 0 0 0 -7.4916 -3.4399 1.4103 C 0 0 0 0 0 0 -6.4186 -4.5330 1.4784 C 0 0 0 0 0 0 -6.9603 -5.8080 2.1511 C 0 0 0 0 0 0 -3.1121 2.2541 -4.0441 H 0 0 0 0 0 0 -1.2244 3.7224 -3.3551 H 0 0 0 0 0 0 0.2139 3.0826 -1.4342 H 0 0 0 0 0 0 -2.1273 -0.5004 -0.8795 H 0 0 0 0 0 0 -3.5631 0.1437 -2.8032 H 0 0 0 0 0 0 0.1285 -0.2438 0.1779 H 0 0 0 0 0 0 1.0299 1.2581 0.0226 H 0 0 0 0 0 0 0.6881 -0.2563 2.6647 H 0 0 0 0 0 0 1.4410 1.3214 2.7356 H 0 0 0 0 0 0 1.6788 3.4380 4.2644 H 0 0 0 0 0 0 1.7715 4.9617 6.2289 H 0 0 0 0 0 0 0.4030 4.4900 8.2534 H 0 0 0 0 0 0 -1.0780 2.4642 8.3031 H 0 0 0 0 0 0 -2.8540 -0.7205 6.0141 H 0 0 0 0 0 0 -2.3284 -3.8164 3.9794 H 0 0 0 0 0 0 -4.0004 -5.6315 3.8645 H 0 0 0 0 0 0 -6.7394 -3.3152 6.2370 H 0 0 0 0 0 0 -5.0837 -1.4664 6.3704 H 0 0 0 0 0 0 -9.4518 -4.7843 2.9452 H 0 0 0 0 0 0 -8.8924 -4.2320 4.5006 H 0 0 0 0 0 0 -7.2386 -2.7197 3.4298 H 0 0 0 0 0 0 -8.8200 -2.4052 2.7677 H 0 0 0 0 0 0 -7.0777 -2.5314 0.9718 H 0 0 0 0 0 0 -8.3068 -3.7606 0.7603 H 0 0 0 0 0 0 -5.5514 -4.1602 2.0227 H 0 0 0 0 0 0 -6.0655 -4.7692 0.4739 H 0 0 0 0 0 0 -6.1697 -6.5526 2.2528 H 0 0 0 0 0 0 -7.7238 -6.2633 1.5193 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 18 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 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 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 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 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 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC03361050 > 6.3305 > 0.000102086 > 1 $$$$ ZINC03361605 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -2.9537 5.9465 6.9298 C 0 0 0 0 0 0 -4.1647 5.3840 6.1773 C 0 0 0 0 0 0 -3.9646 3.9922 5.8166 N 0 0 0 0 0 0 -4.3075 2.8805 6.5926 C 0 0 0 0 0 0 -4.9051 2.8126 7.8689 C 0 0 0 0 0 0 -5.1649 1.5638 8.4629 C 0 0 0 0 0 0 -4.8278 0.3796 7.7824 C 0 0 0 0 0 0 -4.2289 0.4449 6.5099 C 0 0 0 0 0 0 -3.9572 1.6887 5.8949 C 0 0 0 0 0 0 -3.3701 2.0957 4.6497 C 0 0 0 0 0 0 -3.3834 3.5189 4.6360 C 0 0 0 0 0 0 -2.8560 4.2253 3.5369 C 0 0 0 0 0 0 -2.3170 3.5285 2.4407 C 0 0 0 0 0 0 -2.3037 2.1189 2.4254 C 0 0 0 0 0 0 -2.8244 1.4147 3.5375 C 0 0 0 0 0 0 -1.7260 1.4908 1.2880 N 0 0 0 0 0 0 -1.8210 0.2163 0.8660 C 0 0 0 0 0 0 -2.4602 -0.6645 1.4347 O 0 0 0 0 0 0 -1.0623 -0.1299 -0.4124 C 0 0 0 0 0 0 -1.1653 1.1604 -1.6915 S 0 0 0 0 0 0 -0.0805 0.4654 -2.9937 C 0 0 0 0 0 0 0.5263 -0.6762 -2.8600 N 0 0 0 0 0 0 1.3790 -1.1312 -3.8691 C 0 0 0 0 0 0 2.0217 -2.3771 -3.7192 C 0 0 0 0 0 0 2.8924 -2.8518 -4.7194 C 0 0 0 0 0 0 3.1261 -2.0822 -5.8752 C 0 0 0 0 0 0 2.4867 -0.8368 -6.0303 C 0 0 0 0 0 0 1.6132 -0.3620 -5.0276 C 0 0 0 0 0 0 0.9092 0.9554 -5.1605 C 0 0 0 0 0 0 1.1074 1.6605 -6.1540 O 0 0 0 0 0 0 0.0591 1.2921 -4.1512 N 0 0 0 0 0 0 -0.7249 2.5442 -4.2891 C 0 0 0 0 0 0 -0.0127 3.7554 -3.6518 C 0 0 0 0 0 0 -0.8246 5.0481 -3.7787 C 0 0 0 0 0 0 -0.1349 6.0747 -3.0875 O 0 0 0 0 0 0 -0.7861 7.3303 -3.1743 C 0 0 0 0 0 0 0.0367 8.3554 -2.3932 C 0 0 0 0 0 0 -2.7704 5.3883 7.8484 H 0 0 0 0 0 0 -2.0518 5.8887 6.3197 H 0 0 0 0 0 0 -3.1109 6.9910 7.1981 H 0 0 0 0 0 0 -4.3544 5.9603 5.2717 H 0 0 0 0 0 0 -5.0651 5.4654 6.7864 H 0 0 0 0 0 0 -5.1648 3.7172 8.3975 H 0 0 0 0 0 0 -5.6229 1.5142 9.4400 H 0 0 0 0 0 0 -5.0269 -0.5807 8.2355 H 0 0 0 0 0 0 -3.9707 -0.4670 5.9917 H 0 0 0 0 0 0 -2.8608 5.3046 3.5320 H 0 0 0 0 0 0 -1.9183 4.0918 1.6098 H 0 0 0 0 0 0 -2.8133 0.3366 3.5755 H 0 0 0 0 0 0 -1.2158 2.1004 0.6687 H 0 0 0 0 0 0 -1.4529 -1.0638 -0.8187 H 0 0 0 0 0 0 -0.0179 -0.3064 -0.1543 H 0 0 0 0 0 0 1.8490 -2.9732 -2.8345 H 0 0 0 0 0 0 3.3817 -3.8073 -4.5986 H 0 0 0 0 0 0 3.7943 -2.4459 -6.6426 H 0 0 0 0 0 0 2.6652 -0.2465 -6.9184 H 0 0 0 0 0 0 -0.9015 2.7681 -5.3432 H 0 0 0 0 0 0 -1.7387 2.4373 -3.9053 H 0 0 0 0 0 0 0.1862 3.5686 -2.5969 H 0 0 0 0 0 0 0.9607 3.9010 -4.1229 H 0 0 0 0 0 0 -0.9491 5.3124 -4.8303 H 0 0 0 0 0 0 -1.8186 4.9147 -3.3485 H 0 0 0 0 0 0 -0.8754 7.6396 -4.2170 H 0 0 0 0 0 0 -1.7933 7.2650 -2.7596 H 0 0 0 0 0 0 -0.4269 9.3411 -2.4327 H 0 0 0 0 0 0 0.1262 8.0675 -1.3457 H 0 0 0 0 0 0 1.0429 8.4410 -2.8040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 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 21 31 1 0 0 0 21 22 2 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 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 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 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 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC03361605 > 10.4616 > 9.66795e-05 > 1 $$$$ ZINC03363179 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -0.9814 -3.2048 2.0295 C 0 0 0 0 0 0 -0.5291 -2.3464 0.8662 C 0 0 0 0 0 0 0.0601 -2.9404 -0.2662 C 0 0 0 0 0 0 0.4860 -2.1382 -1.3403 C 0 0 0 0 0 0 0.3243 -0.7376 -1.2951 C 0 0 0 0 0 0 -0.2759 -0.1337 -0.1626 C 0 0 0 0 0 0 -0.6903 -0.9475 0.9191 C 0 0 0 0 0 0 -0.3945 1.2815 -0.1534 N 0 0 0 0 0 0 -1.2225 2.0808 0.5449 C 0 0 0 0 0 0 -2.0384 1.6738 1.3724 O 0 0 0 0 0 0 -1.1154 3.5950 0.2646 C 0 0 1 0 0 0 -0.4252 3.9807 1.0185 H 0 0 0 0 0 0 -0.5460 3.8750 -1.1292 C 0 0 0 0 0 0 -1.3403 3.6752 -2.2810 C 0 0 0 0 0 0 -0.7996 3.8911 -3.5631 C 0 0 0 0 0 0 0.5373 4.3104 -3.7016 C 0 0 0 0 0 0 1.3323 4.5169 -2.5580 C 0 0 0 0 0 0 0.7927 4.2999 -1.2753 C 0 0 0 0 0 0 -2.4055 4.1739 0.4328 O 0 0 0 0 0 0 -2.5336 5.4456 0.8301 C 0 0 0 0 0 0 -1.5965 6.2300 0.9876 O 0 0 0 0 0 0 -4.0202 5.8025 1.0105 C 0 0 1 0 0 0 -4.4884 5.6335 0.0411 H 0 0 0 0 0 0 -4.7622 4.8822 2.0143 C 0 0 0 0 0 0 -6.2709 5.0629 2.0241 C 0 0 0 0 0 0 -6.8883 5.8222 3.0402 C 0 0 0 0 0 0 -8.2855 5.9972 3.0431 C 0 0 0 0 0 0 -9.0713 5.4105 2.0324 C 0 0 0 0 0 0 -8.4589 4.6477 1.0191 C 0 0 0 0 0 0 -7.0612 4.4736 1.0147 C 0 0 0 0 0 0 -4.2052 7.2343 1.2729 N 0 0 0 0 0 0 -4.0289 7.8910 2.4253 C 0 0 0 0 0 0 -3.6711 7.3570 3.4732 O 0 0 0 0 0 0 -4.2987 9.3401 2.3623 C 0 0 0 0 0 0 -4.2179 10.3018 3.3318 C 0 0 0 0 0 0 -4.5927 11.5314 2.7209 C 0 0 0 0 0 0 -4.8763 11.2321 1.4187 C 0 0 0 0 0 0 -4.7025 9.9021 1.1821 O 0 0 0 0 0 0 0.7930 0.1005 -2.4741 C 0 0 0 0 0 0 -0.1920 -3.2696 2.7785 H 0 0 0 0 0 0 -1.8684 -2.7802 2.5011 H 0 0 0 0 0 0 -1.2277 -4.2144 1.6997 H 0 0 0 0 0 0 0.1908 -4.0120 -0.3145 H 0 0 0 0 0 0 0.9385 -2.6087 -2.2010 H 0 0 0 0 0 0 -1.1289 -0.5135 1.8053 H 0 0 0 0 0 0 0.1544 1.7637 -0.8483 H 0 0 0 0 0 0 -2.3663 3.3489 -2.1805 H 0 0 0 0 0 0 -1.4114 3.7374 -4.4408 H 0 0 0 0 0 0 0.9511 4.4811 -4.6855 H 0 0 0 0 0 0 2.3557 4.8479 -2.6647 H 0 0 0 0 0 0 1.4099 4.4670 -0.4034 H 0 0 0 0 0 0 -4.5702 3.8369 1.7670 H 0 0 0 0 0 0 -4.3692 4.9986 3.0243 H 0 0 0 0 0 0 -6.2899 6.2758 3.8186 H 0 0 0 0 0 0 -8.7531 6.5810 3.8226 H 0 0 0 0 0 0 -10.1434 5.5433 2.0366 H 0 0 0 0 0 0 -9.0621 4.1939 0.2463 H 0 0 0 0 0 0 -6.5994 3.8839 0.2360 H 0 0 0 0 0 0 -4.4768 7.8140 0.4954 H 0 0 0 0 0 0 -3.9218 10.1254 4.3560 H 0 0 0 0 0 0 -4.6473 12.5094 3.1769 H 0 0 0 0 0 0 -5.1990 11.8156 0.5681 H 0 0 0 0 0 0 1.5872 0.7821 -2.1684 H 0 0 0 0 0 0 1.1817 -0.5258 -3.2774 H 0 0 0 0 0 0 -0.0325 0.6862 -2.8802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 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 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03363179 > 11_R_19_9_13_12 > 22_R_31_20_24_23 > -2.15697 > 5.18576e-05 > 1 > 11_R_19_9_13_12 > 22_R_31_20_24_23 $$$$ ZINC03363183 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.7041 -3.4921 0.9534 C 0 0 0 0 0 0 0.7052 -2.4983 0.3971 C 0 0 0 0 0 0 -0.4265 -2.1320 1.1503 C 0 0 0 0 0 0 -1.3490 -1.2066 0.6293 C 0 0 0 0 0 0 -1.1533 -0.6439 -0.6493 C 0 0 0 0 0 0 -0.0236 -1.0179 -1.4182 C 0 0 0 0 0 0 0.9060 -1.9407 -0.8813 C 0 0 0 0 0 0 0.1424 -0.4072 -2.6896 N 0 0 0 0 0 0 0.8373 -0.8169 -3.7674 C 0 0 0 0 0 0 1.5151 -1.8438 -3.7988 O 0 0 0 0 0 0 0.7533 0.0825 -5.0199 C 0 0 2 0 0 0 1.6058 0.7621 -4.9508 H 0 0 0 0 0 0 -0.5440 0.8971 -5.0401 C 0 0 0 0 0 0 -1.7757 0.2741 -5.3438 C 0 0 0 0 0 0 -2.9718 1.0167 -5.3223 C 0 0 0 0 0 0 -2.9438 2.3868 -4.9993 C 0 0 0 0 0 0 -1.7193 3.0147 -4.7010 C 0 0 0 0 0 0 -0.5226 2.2726 -4.7213 C 0 0 0 0 0 0 0.8755 -0.7364 -6.1786 O 0 0 0 0 0 0 1.3309 -0.2203 -7.3268 C 0 0 0 0 0 0 1.6256 0.9637 -7.5038 O 0 0 0 0 0 0 1.3591 -1.3003 -8.4224 C 0 0 1 0 0 0 1.7769 -2.2235 -8.0174 H 0 0 0 0 0 0 -0.0913 -1.5268 -8.8999 C 0 0 0 0 0 0 -0.2385 -2.5852 -9.9794 C 0 0 0 0 0 0 -0.5849 -2.2170 -11.2971 C 0 0 0 0 0 0 -0.7109 -3.2019 -12.2960 C 0 0 0 0 0 0 -0.4921 -4.5571 -11.9819 C 0 0 0 0 0 0 -0.1478 -4.9277 -10.6678 C 0 0 0 0 0 0 -0.0218 -3.9441 -9.6679 C 0 0 0 0 0 0 2.1636 -0.8520 -9.5550 N 0 0 0 0 0 0 3.4957 -0.9108 -9.6037 C 0 0 0 0 0 0 4.1808 -1.3824 -8.6983 O 0 0 0 0 0 0 4.1066 -0.3688 -10.8325 C 0 0 0 0 0 0 5.4196 -0.2715 -11.2038 C 0 0 0 0 0 0 5.4367 0.3324 -12.4924 C 0 0 0 0 0 0 4.1297 0.5613 -12.8168 C 0 0 0 0 0 0 3.3054 0.1408 -11.8174 O 0 0 0 0 0 0 -2.1707 0.3513 -1.1843 C 0 0 0 0 0 0 1.4899 -4.4914 0.5736 H 0 0 0 0 0 0 2.7195 -3.2242 0.6597 H 0 0 0 0 0 0 1.6658 -3.5220 2.0426 H 0 0 0 0 0 0 -0.5911 -2.5568 2.1302 H 0 0 0 0 0 0 -2.2106 -0.9331 1.2208 H 0 0 0 0 0 0 1.7868 -2.2288 -1.4358 H 0 0 0 0 0 0 -0.4273 0.4085 -2.8526 H 0 0 0 0 0 0 -1.8037 -0.7791 -5.5876 H 0 0 0 0 0 0 -3.9112 0.5355 -5.5556 H 0 0 0 0 0 0 -3.8613 2.9581 -4.9872 H 0 0 0 0 0 0 -1.6975 4.0687 -4.4621 H 0 0 0 0 0 0 0.4133 2.7656 -4.4970 H 0 0 0 0 0 0 -0.7112 -1.8384 -8.0573 H 0 0 0 0 0 0 -0.5251 -0.5886 -9.2509 H 0 0 0 0 0 0 -0.7542 -1.1806 -11.5511 H 0 0 0 0 0 0 -0.9743 -2.9181 -13.3046 H 0 0 0 0 0 0 -0.5870 -5.3122 -12.7487 H 0 0 0 0 0 0 0.0226 -5.9670 -10.4265 H 0 0 0 0 0 0 0.2473 -4.2379 -8.6631 H 0 0 0 0 0 0 1.6988 -0.4348 -10.3446 H 0 0 0 0 0 0 6.2582 -0.6009 -10.6071 H 0 0 0 0 0 0 6.2960 0.5687 -13.1032 H 0 0 0 0 0 0 3.6342 0.9931 -13.6747 H 0 0 0 0 0 0 -1.7078 1.3259 -1.3413 H 0 0 0 0 0 0 -2.5843 0.0045 -2.1321 H 0 0 0 0 0 0 -3.0004 0.4840 -0.4895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 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 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03363183 > 11_S_19_9_13_12 > 22_R_31_20_24_23 > -4.61914 > 9.7409e-05 > 1 > 11_S_19_9_13_12 > 22_R_31_20_24_23 $$$$ ZINC03363186 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.6727 7.0906 -4.8364 C 0 0 0 0 0 0 1.2299 6.8166 -3.4547 C 0 0 0 0 0 0 1.7794 7.8641 -2.6912 C 0 0 0 0 0 0 2.3028 7.6029 -1.4119 C 0 0 0 0 0 0 2.2791 6.2956 -0.8826 C 0 0 0 0 0 0 1.7196 5.2382 -1.6417 C 0 0 0 0 0 0 1.2063 5.5077 -2.9331 C 0 0 0 0 0 0 1.7413 3.9353 -1.0772 N 0 0 0 0 0 0 0.9747 2.8606 -1.3413 C 0 0 0 0 0 0 0.0988 2.8367 -2.2058 O 0 0 0 0 0 0 1.2406 1.6021 -0.4869 C 0 0 1 0 0 0 1.9600 1.0081 -1.0553 H 0 0 0 0 0 0 1.8450 1.9646 0.8733 C 0 0 0 0 0 0 1.0414 2.5418 1.8827 C 0 0 0 0 0 0 1.6081 2.9110 3.1176 C 0 0 0 0 0 0 2.9808 2.7036 3.3520 C 0 0 0 0 0 0 3.7858 2.1240 2.3527 C 0 0 0 0 0 0 3.2200 1.7553 1.1168 C 0 0 0 0 0 0 0.0202 0.8824 -0.3426 O 0 0 0 0 0 0 0.0358 -0.4353 -0.1063 C 0 0 0 0 0 0 1.0523 -1.1144 0.0538 O 0 0 0 0 0 0 -1.4011 -0.9714 0.0176 C 0 0 2 0 0 0 -2.0198 -0.5510 -0.7770 H 0 0 0 0 0 0 -1.9427 -0.5556 1.4021 C 0 0 0 0 0 0 -3.3695 -0.9984 1.6766 C 0 0 0 0 0 0 -4.4385 -0.4091 0.9693 C 0 0 0 0 0 0 -5.7620 -0.8233 1.2138 C 0 0 0 0 0 0 -6.0220 -1.8269 2.1667 C 0 0 0 0 0 0 -4.9577 -2.4161 2.8758 C 0 0 0 0 0 0 -3.6334 -2.0031 2.6322 C 0 0 0 0 0 0 -1.4078 -2.4284 -0.0729 N 0 0 0 0 0 0 -1.3584 -3.1128 -1.2172 C 0 0 0 0 0 0 -1.3323 -2.5737 -2.3218 O 0 0 0 0 0 0 -1.3397 -4.5811 -1.0737 C 0 0 0 0 0 0 -1.2898 -5.5660 -2.0218 C 0 0 0 0 0 0 -1.2959 -6.8064 -1.3239 C 0 0 0 0 0 0 -1.3492 -6.4895 0.0038 C 0 0 0 0 0 0 -1.3764 -5.1386 0.1750 O 0 0 0 0 0 0 2.8501 6.0476 0.5046 C 0 0 0 0 0 0 1.4377 6.9134 -5.5926 H 0 0 0 0 0 0 -0.1760 6.4388 -5.0471 H 0 0 0 0 0 0 0.3328 8.1228 -4.9249 H 0 0 0 0 0 0 1.8047 8.8705 -3.0840 H 0 0 0 0 0 0 2.7231 8.4169 -0.8394 H 0 0 0 0 0 0 0.7956 4.7174 -3.5438 H 0 0 0 0 0 0 2.3536 3.8199 -0.2846 H 0 0 0 0 0 0 -0.0125 2.7082 1.7060 H 0 0 0 0 0 0 0.9891 3.3519 3.8862 H 0 0 0 0 0 0 3.4152 2.9826 4.3017 H 0 0 0 0 0 0 4.8377 1.9565 2.5368 H 0 0 0 0 0 0 3.8455 1.3050 0.3584 H 0 0 0 0 0 0 -1.2889 -0.9297 2.1922 H 0 0 0 0 0 0 -1.9201 0.5317 1.4942 H 0 0 0 0 0 0 -4.2486 0.3588 0.2327 H 0 0 0 0 0 0 -6.5779 -0.3724 0.6675 H 0 0 0 0 0 0 -7.0377 -2.1452 2.3524 H 0 0 0 0 0 0 -5.1577 -3.1866 3.6063 H 0 0 0 0 0 0 -2.8255 -2.4638 3.1820 H 0 0 0 0 0 0 -1.4129 -2.9668 0.7777 H 0 0 0 0 0 0 -1.2536 -5.3978 -3.0886 H 0 0 0 0 0 0 -1.2651 -7.8027 -1.7409 H 0 0 0 0 0 0 -1.3733 -7.0722 0.9137 H 0 0 0 0 0 0 3.7032 5.3707 0.4526 H 0 0 0 0 0 0 3.1877 6.9753 0.9672 H 0 0 0 0 0 0 2.0947 5.6077 1.1569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 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 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03363186 > 11_R_19_9_13_12 > 22_S_31_20_24_23 > -4.6329 > 5.01813e-05 > 1 > 11_R_19_9_13_12 > 22_S_31_20_24_23 $$$$ ZINC03363190 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -11.6035 2.1821 -2.9723 C 0 0 0 0 0 0 -10.5644 2.3795 -1.8880 C 0 0 0 0 0 0 -10.6023 3.5239 -1.0698 C 0 0 0 0 0 0 -9.6288 3.7049 -0.0716 C 0 0 0 0 0 0 -8.6139 2.7446 0.1226 C 0 0 0 0 0 0 -8.5723 1.5833 -0.6895 C 0 0 0 0 0 0 -9.5503 1.4190 -1.7016 C 0 0 0 0 0 0 -7.5198 0.6481 -0.4763 N 0 0 0 0 0 0 -7.4374 -0.6511 -0.8255 C 0 0 0 0 0 0 -8.3082 -1.2653 -1.4409 O 0 0 0 0 0 0 -6.1604 -1.3944 -0.4019 C 0 0 2 0 0 0 -5.9572 -2.1327 -1.1812 H 0 0 0 0 0 0 -6.3917 -2.1104 0.9283 C 0 0 0 0 0 0 -6.4027 -1.3907 2.1454 C 0 0 0 0 0 0 -6.6064 -2.0594 3.3675 C 0 0 0 0 0 0 -6.8069 -3.4528 3.3819 C 0 0 0 0 0 0 -6.8049 -4.1758 2.1736 C 0 0 0 0 0 0 -6.5987 -3.5068 0.9512 C 0 0 0 0 0 0 -5.0878 -0.4596 -0.3248 O 0 0 0 0 0 0 -3.8145 -0.8623 -0.4281 C 0 0 0 0 0 0 -3.4525 -2.0127 -0.6744 O 0 0 0 0 0 0 -2.8617 0.3105 -0.1262 C 0 0 2 0 0 0 -3.2385 1.2194 -0.5976 H 0 0 0 0 0 0 -1.4530 -0.0215 -0.6657 C 0 0 0 0 0 0 -0.4362 1.0897 -0.4674 C 0 0 0 0 0 0 0.5941 0.9509 0.4873 C 0 0 0 0 0 0 1.5271 1.9887 0.6764 C 0 0 0 0 0 0 1.4351 3.1678 -0.0880 C 0 0 0 0 0 0 0.4100 3.3085 -1.0430 C 0 0 0 0 0 0 -0.5237 2.2715 -1.2333 C 0 0 0 0 0 0 -2.7738 0.5047 1.3190 N 0 0 0 0 0 0 -3.6650 1.1583 2.0674 C 0 0 0 0 0 0 -4.6702 1.6957 1.6036 O 0 0 0 0 0 0 -3.3843 1.1752 3.5146 C 0 0 0 0 0 0 -4.0890 1.7256 4.5498 C 0 0 0 0 0 0 -3.3629 1.4333 5.7384 C 0 0 0 0 0 0 -2.2648 0.7236 5.3427 C 0 0 0 0 0 0 -2.2621 0.5564 3.9911 O 0 0 0 0 0 0 -7.5790 2.9842 1.2078 C 0 0 0 0 0 0 -11.8431 1.1246 -3.0889 H 0 0 0 0 0 0 -12.5264 2.7108 -2.7327 H 0 0 0 0 0 0 -11.2287 2.5566 -3.9250 H 0 0 0 0 0 0 -11.3732 4.2686 -1.2066 H 0 0 0 0 0 0 -9.6661 4.5907 0.5454 H 0 0 0 0 0 0 -9.5359 0.5615 -2.3567 H 0 0 0 0 0 0 -6.7321 0.9832 0.0619 H 0 0 0 0 0 0 -6.2572 -0.3210 2.1458 H 0 0 0 0 0 0 -6.6114 -1.5023 4.2934 H 0 0 0 0 0 0 -6.9658 -3.9669 4.3190 H 0 0 0 0 0 0 -6.9624 -5.2447 2.1832 H 0 0 0 0 0 0 -6.5993 -4.0697 0.0286 H 0 0 0 0 0 0 -1.5113 -0.2274 -1.7360 H 0 0 0 0 0 0 -1.0737 -0.9394 -0.2124 H 0 0 0 0 0 0 0.6764 0.0508 1.0793 H 0 0 0 0 0 0 2.3149 1.8805 1.4078 H 0 0 0 0 0 0 2.1512 3.9637 0.0574 H 0 0 0 0 0 0 0.3396 4.2129 -1.6300 H 0 0 0 0 0 0 -1.3074 2.3903 -1.9678 H 0 0 0 0 0 0 -1.9878 0.1022 1.8050 H 0 0 0 0 0 0 -5.0160 2.2718 4.4508 H 0 0 0 0 0 0 -3.6118 1.7077 6.7535 H 0 0 0 0 0 0 -1.4275 0.2834 5.8659 H 0 0 0 0 0 0 -6.6187 3.2361 0.7580 H 0 0 0 0 0 0 -7.8689 3.8086 1.8593 H 0 0 0 0 0 0 -7.4537 2.1000 1.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 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 19 1 0 0 0 13 18 2 0 0 0 13 14 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 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 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 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 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 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03363190 > 11_S_19_9_13_12 > 22_S_31_20_24_23 > -11.0472 > 0.000104358 > 1 > 11_S_19_9_13_12 > 22_S_31_20_24_23 $$$$ ZINC03373833 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.9733 15.5740 -3.2537 C 0 0 0 0 0 0 3.2599 15.5958 -1.9921 N 0 0 0 0 0 0 2.7684 16.6454 -1.3160 C 0 0 0 0 0 0 2.1566 16.3391 -0.1736 N 0 0 0 0 0 0 2.2527 14.9654 -0.0871 N 0 0 0 0 0 0 2.9132 14.5753 -1.1844 C 0 0 0 0 0 0 3.3130 12.9054 -1.5848 S 0 0 0 0 0 0 2.7046 12.0891 -0.0814 C 0 0 0 0 0 0 2.9632 10.5980 -0.1792 C 0 0 0 0 0 0 4.1588 10.0512 0.3295 C 0 0 0 0 0 0 4.4021 8.6673 0.2303 C 0 0 0 0 0 0 3.4515 7.8133 -0.3698 C 0 0 0 0 0 0 2.2633 8.3703 -0.8997 C 0 0 0 0 0 0 2.0201 9.7545 -0.8010 C 0 0 0 0 0 0 3.7350 6.3419 -0.4758 C 0 0 0 0 0 0 4.8848 5.9252 -0.6124 O 0 0 0 0 0 0 2.6629 5.5476 -0.3351 N 0 0 0 0 0 0 2.7014 4.1945 -0.3993 N 0 0 0 0 0 0 1.6000 3.5607 -0.2091 C 0 0 0 0 0 0 1.5248 2.0916 -0.2599 C 0 0 0 0 0 0 2.6607 1.3039 -0.5523 C 0 0 0 0 0 0 2.5585 -0.0982 -0.5966 C 0 0 0 0 0 0 1.3205 -0.7281 -0.3618 C 0 0 0 0 0 0 0.1769 0.0420 -0.0449 C 0 0 0 0 0 0 0.2905 1.4548 -0.0047 C 0 0 0 0 0 0 -0.9928 -0.6417 0.2171 O 0 0 0 0 0 0 -2.1890 0.1028 0.3888 C 0 0 0 0 0 0 1.2503 -2.0978 -0.3889 O 0 0 0 0 0 0 0.7050 -2.7179 -1.4626 C 0 0 0 0 0 0 0.3222 -2.1323 -2.4791 O 0 0 0 0 0 0 0.6283 -4.1998 -1.2964 C 0 0 0 0 0 0 1.0550 -4.8470 -0.1120 C 0 0 0 0 0 0 0.9691 -6.2481 0.0131 C 0 0 0 0 0 0 0.4528 -7.0342 -1.0461 C 0 0 0 0 0 0 0.0281 -6.3881 -2.2226 C 0 0 0 0 0 0 0.1131 -4.9880 -2.3494 C 0 0 0 0 0 0 0.3332 -8.4061 -1.0092 O 0 0 0 0 0 0 0.7562 -9.0839 0.1645 C 0 0 0 0 0 0 3.4200 14.9743 -3.9771 H 0 0 0 0 0 0 4.0871 16.5864 -3.6420 H 0 0 0 0 0 0 4.9607 15.1344 -3.1086 H 0 0 0 0 0 0 2.8584 17.6636 -1.6659 H 0 0 0 0 0 0 1.6366 12.2762 0.0382 H 0 0 0 0 0 0 3.2077 12.5010 0.7946 H 0 0 0 0 0 0 4.8977 10.6916 0.7896 H 0 0 0 0 0 0 5.3254 8.2559 0.6152 H 0 0 0 0 0 0 1.5380 7.7474 -1.4024 H 0 0 0 0 0 0 1.1135 10.1719 -1.2155 H 0 0 0 0 0 0 1.7658 5.9704 -0.1604 H 0 0 0 0 0 0 0.6802 4.1099 -0.0005 H 0 0 0 0 0 0 3.6179 1.7691 -0.7450 H 0 0 0 0 0 0 3.4324 -0.6925 -0.8201 H 0 0 0 0 0 0 -0.5651 2.0686 0.2295 H 0 0 0 0 0 0 -2.1435 0.7302 1.2797 H 0 0 0 0 0 0 -2.4022 0.7233 -0.4828 H 0 0 0 0 0 0 -3.0246 -0.5858 0.5142 H 0 0 0 0 0 0 1.4518 -4.2790 0.7170 H 0 0 0 0 0 0 1.3063 -6.6957 0.9351 H 0 0 0 0 0 0 -0.3681 -6.9758 -3.0378 H 0 0 0 0 0 0 -0.2212 -4.5199 -3.2648 H 0 0 0 0 0 0 1.8188 -8.9268 0.3545 H 0 0 0 0 0 0 0.1815 -8.7680 1.0361 H 0 0 0 0 0 0 0.5994 -10.1550 0.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 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 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 15 1 0 0 0 13 14 1 0 0 0 13 47 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 17 49 1 0 0 0 18 19 2 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 52 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 53 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 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03373833 > 29.525 > 5.64478e-05 > 1 $$$$ ZINC03374910 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.5413 -1.1509 -2.4964 C 0 0 0 0 0 0 2.0984 0.2467 -2.2056 C 0 0 0 0 0 0 1.1900 1.0389 -1.2857 C 0 0 0 0 0 0 1.3629 0.9714 0.1112 C 0 0 0 0 0 0 0.5182 1.7026 0.9684 C 0 0 0 0 0 0 -0.5088 2.5169 0.4340 C 0 0 0 0 0 0 -0.6849 2.5697 -0.9649 C 0 0 0 0 0 0 0.1603 1.8381 -1.8209 C 0 0 0 0 0 0 -1.4122 3.2718 1.2273 N 0 0 0 0 0 0 -1.3083 3.6782 2.5042 C 0 0 0 0 0 0 -0.3473 3.4355 3.2332 O 0 0 0 0 0 0 -2.4925 4.5140 3.0391 C 0 0 1 0 0 0 -3.4230 4.0477 2.7077 H 0 0 0 0 0 0 -2.5274 4.5741 4.5754 C 0 0 0 0 0 0 -2.4143 5.8568 2.5572 O 0 0 0 0 0 0 -2.7919 6.1796 1.3055 C 0 0 0 0 0 0 -3.2074 5.3757 0.4654 O 0 0 0 0 0 0 -2.5568 7.6767 1.0411 C 0 0 1 0 0 0 -2.9190 8.2628 1.8879 H 0 0 0 0 0 0 -1.0367 7.9100 0.8575 C 0 0 0 0 0 0 -0.6142 9.1555 0.1281 C 0 0 0 0 0 0 0.3361 9.2023 -0.8333 C 0 0 0 0 0 0 0.4505 10.4917 -1.3102 N 0 0 0 0 0 0 1.1122 10.7561 -2.0267 H 0 0 0 0 0 0 -0.4338 11.3477 -0.6896 C 0 0 0 0 0 0 -1.1300 10.5209 0.2446 C 0 0 0 0 0 0 -2.1264 11.1489 1.0311 C 0 0 0 0 0 0 -2.4161 12.5214 0.8910 C 0 0 0 0 0 0 -1.7076 13.3072 -0.0382 C 0 0 0 0 0 0 -0.7077 12.7191 -0.8337 C 0 0 0 0 0 0 -3.2636 8.0783 -0.1735 N 0 0 0 0 0 0 -4.5529 8.4296 -0.2084 C 0 0 0 0 0 0 -5.2752 8.4281 0.7859 O 0 0 0 0 0 0 -5.0530 8.8407 -1.5607 C 0 0 0 0 0 0 -4.8780 7.9600 -2.6535 C 0 0 0 0 0 0 -5.3477 8.3044 -3.9356 C 0 0 0 0 0 0 -5.9984 9.5353 -4.1360 C 0 0 0 0 0 0 -6.1763 10.4188 -3.0547 C 0 0 0 0 0 0 -5.7090 10.0822 -1.7681 C 0 0 0 0 0 0 -5.9237 11.2405 -0.4997 Cl 0 0 0 0 0 0 0.5644 -1.0925 -2.9771 H 0 0 0 0 0 0 2.2064 -1.7064 -3.1577 H 0 0 0 0 0 0 1.4270 -1.7266 -1.5775 H 0 0 0 0 0 0 2.2340 0.7954 -3.1385 H 0 0 0 0 0 0 3.0876 0.1663 -1.7529 H 0 0 0 0 0 0 2.1422 0.3544 0.5344 H 0 0 0 0 0 0 0.6737 1.6165 2.0333 H 0 0 0 0 0 0 -1.4693 3.1759 -1.3949 H 0 0 0 0 0 0 0.0130 1.8900 -2.8899 H 0 0 0 0 0 0 -2.2156 3.6524 0.7409 H 0 0 0 0 0 0 -1.6407 5.0700 4.9725 H 0 0 0 0 0 0 -3.4013 5.1230 4.9255 H 0 0 0 0 0 0 -2.5678 3.5734 5.0068 H 0 0 0 0 0 0 -0.5645 7.9309 1.8407 H 0 0 0 0 0 0 -0.5851 7.0639 0.3353 H 0 0 0 0 0 0 0.9102 8.3483 -1.1657 H 0 0 0 0 0 0 -2.6881 10.5676 1.7462 H 0 0 0 0 0 0 -3.1901 12.9699 1.4975 H 0 0 0 0 0 0 -1.9344 14.3582 -0.1417 H 0 0 0 0 0 0 -0.1635 13.3163 -1.5498 H 0 0 0 0 0 0 -2.7388 8.1262 -1.0313 H 0 0 0 0 0 0 -4.3949 7.0043 -2.5048 H 0 0 0 0 0 0 -5.2148 7.6218 -4.7632 H 0 0 0 0 0 0 -6.3619 9.8033 -5.1176 H 0 0 0 0 0 0 -6.6708 11.3665 -3.2102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 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 15 1 0 0 0 14 51 1 0 0 0 14 52 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 20 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 M END > ZINC03374910 > 12_R_15_10_14_13 > 18_R_31_16_20_19 > -23.1922 > 6.77018e-05 > 1 > 12_R_15_10_14_13 > 18_R_31_16_20_19 $$$$ ZINC03380041 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 3.4479 1.0298 -0.2248 C 0 0 0 0 0 0 1.9686 0.8140 -0.1827 C 0 0 0 0 0 0 1.2652 -0.3524 -0.2360 C 0 0 0 0 0 0 -0.1234 -0.0493 -0.1656 C 0 0 0 0 0 0 -0.2375 1.3182 -0.0595 C 0 0 0 0 0 0 1.0525 1.8546 -0.0792 N 0 0 0 0 0 0 1.4080 3.2706 -0.0085 C 0 0 0 0 0 0 1.6494 3.7547 1.4339 C 0 0 1 0 0 0 2.4224 3.1348 1.8906 H 0 0 0 0 0 0 2.0921 5.2287 1.4816 C 0 0 0 0 0 0 2.3997 5.5969 2.8216 O 0 0 0 0 0 0 1.4661 5.1955 3.7495 C 0 0 0 0 0 0 1.4904 5.7678 5.0359 C 0 0 0 0 0 0 0.5369 5.3866 6.0003 C 0 0 0 0 0 0 -0.4445 4.4282 5.6802 C 0 0 0 0 0 0 -0.4668 3.8442 4.3987 C 0 0 0 0 0 0 0.4908 4.2135 3.4352 C 0 0 0 0 0 0 0.4535 3.6174 2.1968 O 0 0 0 0 0 0 -1.4679 2.1764 0.0614 C 0 0 0 0 0 0 -1.2804 -0.9861 -0.2002 C 0 0 0 0 0 0 -2.4550 -0.6112 -0.2105 O 0 0 0 0 0 0 -0.9272 -2.4746 -0.2337 C 0 0 0 0 0 0 -2.1010 -3.2717 -0.2150 O 0 0 0 0 0 0 -1.9773 -4.5997 -0.2685 C 0 0 0 0 0 0 -0.8969 -5.1861 -0.3528 O 0 0 0 0 0 0 -3.2687 -5.2939 -0.2275 C 0 0 0 0 0 0 -3.5477 -6.6437 -0.1205 C 0 0 0 0 0 0 -4.9780 -6.7568 -0.1385 C 0 0 0 0 0 0 -5.9344 -7.7978 -0.0672 C 0 0 0 0 0 0 -7.3184 -7.5169 -0.1192 C 0 0 0 0 0 0 -7.7762 -6.1877 -0.2425 C 0 0 0 0 0 0 -6.8461 -5.1325 -0.3131 C 0 0 0 0 0 0 -5.4769 -5.4371 -0.2590 C 0 0 0 0 0 0 -4.4256 -4.5532 -0.3128 O 0 0 0 0 0 0 -2.5572 -7.7591 0.0016 C 0 0 0 0 0 0 -1.9350 -7.7312 1.2774 O 0 0 0 0 0 0 -0.9721 -8.6751 1.5606 C 0 0 0 0 0 0 -0.5535 -9.6891 0.6620 C 0 0 0 0 0 0 0.4400 -10.6129 1.0425 C 0 0 0 0 0 0 1.0257 -10.5367 2.3200 C 0 0 0 0 0 0 0.6164 -9.5334 3.2178 C 0 0 0 0 0 0 -0.3765 -8.6105 2.8363 C 0 0 0 0 0 0 3.7400 1.5660 -1.1277 H 0 0 0 0 0 0 3.7906 1.5962 0.6407 H 0 0 0 0 0 0 3.9776 0.0769 -0.2227 H 0 0 0 0 0 0 1.7128 -1.3322 -0.3222 H 0 0 0 0 0 0 2.3044 3.4334 -0.6058 H 0 0 0 0 0 0 0.6358 3.8654 -0.4940 H 0 0 0 0 0 0 2.9811 5.3816 0.8696 H 0 0 0 0 0 0 1.3126 5.8833 1.0887 H 0 0 0 0 0 0 2.2390 6.5075 5.2784 H 0 0 0 0 0 0 0.5571 5.8323 6.9842 H 0 0 0 0 0 0 -1.1780 4.1367 6.4180 H 0 0 0 0 0 0 -1.2131 3.1028 4.1534 H 0 0 0 0 0 0 -2.1431 1.7737 0.8164 H 0 0 0 0 0 0 -1.2587 3.2010 0.3584 H 0 0 0 0 0 0 -2.0095 2.2050 -0.8840 H 0 0 0 0 0 0 -0.3492 -2.6804 -1.1355 H 0 0 0 0 0 0 -0.3021 -2.7120 0.6280 H 0 0 0 0 0 0 -5.5979 -8.8182 0.0336 H 0 0 0 0 0 0 -8.0339 -8.3261 -0.0611 H 0 0 0 0 0 0 -8.8369 -5.9796 -0.2801 H 0 0 0 0 0 0 -7.1658 -4.1058 -0.4049 H 0 0 0 0 0 0 -3.0591 -8.7179 -0.1356 H 0 0 0 0 0 0 -1.8060 -7.6759 -0.7852 H 0 0 0 0 0 0 -0.9767 -9.7803 -0.3262 H 0 0 0 0 0 0 0.7536 -11.3815 0.3513 H 0 0 0 0 0 0 1.7879 -11.2454 2.6105 H 0 0 0 0 0 0 1.0629 -9.4694 4.1993 H 0 0 0 0 0 0 -0.6876 -7.8412 3.5278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 46 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 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 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 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC03380041 > 8_S_18_10_7_9 > 32.4179 > 6.86695e-05 > 1 > 8_S_18_10_7_9 $$$$ ZINC03383195 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -8.3223 -12.4328 -1.5517 C 0 0 0 0 0 0 -6.9919 -11.7785 -1.1301 C 0 0 0 0 0 0 -5.8708 -12.3974 -1.9930 C 0 0 0 0 0 0 -6.6947 -12.1250 0.3422 C 0 0 0 0 0 0 -7.0974 -10.2504 -1.2882 C 0 0 0 0 0 0 -8.0827 -9.5434 -0.5555 C 0 0 0 0 0 0 -8.2112 -8.1457 -0.6750 C 0 0 0 0 0 0 -7.3533 -7.4399 -1.5355 C 0 0 0 0 0 0 -6.3651 -8.1185 -2.2702 C 0 0 0 0 0 0 -6.2396 -9.5170 -2.1481 C 0 0 0 0 0 0 -7.5009 -5.6595 -1.6542 S 0 0 0 0 0 0 -8.8719 -5.3196 -2.0554 O 0 0 0 0 0 0 -6.3434 -5.1293 -2.3898 O 0 0 0 0 0 0 -7.3309 -5.1593 -0.0266 N 0 0 1 0 0 0 -6.0288 -5.3153 0.6142 C 0 0 0 0 0 0 -5.5210 -3.9929 1.1496 C 0 0 0 0 0 0 -5.3016 -3.8109 2.5302 C 0 0 0 0 0 0 -4.8280 -2.5747 3.0129 C 0 0 0 0 0 0 -4.5633 -1.5107 2.1229 C 0 0 0 0 0 0 -4.8119 -1.6917 0.7420 C 0 0 0 0 0 0 -5.2786 -2.9283 0.2581 C 0 0 0 0 0 0 -4.0581 -0.1985 2.6520 C 0 0 0 0 0 0 -4.3497 0.1756 3.7871 O 0 0 0 0 0 0 -3.2091 0.4364 1.8292 N 0 0 0 0 0 0 -2.5895 1.7082 1.9620 C 0 0 0 0 0 0 -3.1430 2.7314 2.7692 C 0 0 0 0 0 0 -2.5333 3.9973 2.8378 C 0 0 0 0 0 0 -1.3691 4.2587 2.0950 C 0 0 0 0 0 0 -0.8143 3.2516 1.2847 C 0 0 0 0 0 0 -1.4146 1.9756 1.2084 C 0 0 0 0 0 0 -0.7489 0.9090 0.3391 C 0 0 0 0 0 0 -1.6464 0.3026 -0.7316 C 0 0 0 0 0 0 -2.4716 1.1258 -1.5281 C 0 0 0 0 0 0 -3.3152 0.5546 -2.5005 C 0 0 0 0 0 0 -3.3330 -0.8409 -2.6870 C 0 0 0 0 0 0 -2.5049 -1.6653 -1.9017 C 0 0 0 0 0 0 -1.6643 -1.0955 -0.9258 C 0 0 0 0 0 0 -8.5696 -12.1889 -2.5856 H 0 0 0 0 0 0 -8.2746 -13.5195 -1.4745 H 0 0 0 0 0 0 -9.1575 -12.1063 -0.9322 H 0 0 0 0 0 0 -4.8904 -12.0003 -1.7272 H 0 0 0 0 0 0 -5.8205 -13.4787 -1.8600 H 0 0 0 0 0 0 -6.0338 -12.2173 -3.0563 H 0 0 0 0 0 0 -7.4862 -11.7906 1.0126 H 0 0 0 0 0 0 -6.5906 -13.2011 0.4851 H 0 0 0 0 0 0 -5.7666 -11.6594 0.6758 H 0 0 0 0 0 0 -8.7533 -10.0700 0.1072 H 0 0 0 0 0 0 -8.9622 -7.6066 -0.1156 H 0 0 0 0 0 0 -5.7091 -7.5634 -2.9251 H 0 0 0 0 0 0 -5.4721 -10.0023 -2.7307 H 0 0 0 0 0 0 -7.6567 -4.1977 0.0538 H 0 0 0 0 0 0 -5.2984 -5.7125 -0.0928 H 0 0 0 0 0 0 -6.1155 -6.0475 1.4176 H 0 0 0 0 0 0 -5.4966 -4.6136 3.2269 H 0 0 0 0 0 0 -4.6636 -2.4395 4.0734 H 0 0 0 0 0 0 -4.6495 -0.8863 0.0392 H 0 0 0 0 0 0 -5.4520 -3.0568 -0.8021 H 0 0 0 0 0 0 -2.9814 -0.0696 0.9855 H 0 0 0 0 0 0 -4.0467 2.5682 3.3381 H 0 0 0 0 0 0 -2.9650 4.7686 3.4590 H 0 0 0 0 0 0 -0.9016 5.2316 2.1477 H 0 0 0 0 0 0 0.0831 3.4667 0.7228 H 0 0 0 0 0 0 -0.3783 0.1242 0.9998 H 0 0 0 0 0 0 0.1289 1.3240 -0.1573 H 0 0 0 0 0 0 -2.4670 2.1982 -1.3896 H 0 0 0 0 0 0 -3.9492 1.1880 -3.1046 H 0 0 0 0 0 0 -3.9808 -1.2796 -3.4329 H 0 0 0 0 0 0 -2.5200 -2.7365 -2.0455 H 0 0 0 0 0 0 -1.0365 -1.7409 -0.3276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 M END > ZINC03383195 > -7.15343 > 9.9822e-05 > 1 > 14_R_11_15_51 $$$$ ZINC03386599 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.0495 1.4217 -0.4463 C 0 0 0 0 0 0 0.7211 2.7541 -0.4712 C 0 0 0 0 0 0 1.6072 3.1099 -1.4021 N 0 0 0 0 0 0 1.9811 4.3921 -1.0737 N 0 0 0 0 0 0 1.2899 4.7018 0.0262 C 0 0 0 0 0 0 0.4811 3.7094 0.4480 N 0 0 0 0 0 0 -0.4329 3.6841 1.5796 C 0 0 0 0 0 0 0.1179 2.8742 2.7399 C 0 0 0 0 0 0 -0.5154 1.6774 3.1365 C 0 0 0 0 0 0 -0.0056 0.9322 4.2175 C 0 0 0 0 0 0 1.1364 1.3824 4.9076 C 0 0 0 0 0 0 1.7676 2.5794 4.5180 C 0 0 0 0 0 0 1.2584 3.3247 3.4373 C 0 0 0 0 0 0 1.4028 6.2539 0.8651 S 0 0 0 0 0 0 2.1454 7.2846 -0.4483 C 0 0 0 0 0 0 1.1825 7.7727 -1.5365 C 0 0 0 0 0 0 1.5368 8.7048 -2.2550 O 0 0 0 0 0 0 -0.0191 7.1734 -1.6204 N 0 0 0 0 0 0 -1.1088 7.4256 -2.5068 C 0 0 0 0 0 0 -0.9026 8.0006 -3.7856 C 0 0 0 0 0 0 -1.9822 8.2330 -4.6561 C 0 0 0 0 0 0 -3.2856 7.8810 -4.2697 C 0 0 0 0 0 0 -3.5059 7.2938 -3.0110 C 0 0 0 0 0 0 -2.4324 7.0625 -2.1175 C 0 0 0 0 0 0 -2.7226 6.4093 -0.7918 C 0 0 0 0 0 0 -1.9934 5.5232 -0.3493 O 0 0 0 0 0 0 -3.7945 6.8931 -0.1474 N 0 0 0 0 0 0 -4.2646 6.5761 1.2024 C 0 0 2 0 0 0 -4.7698 5.6127 1.1151 H 0 0 0 0 0 0 -5.3075 7.6142 1.6371 C 0 0 0 0 0 0 -3.1827 6.4228 2.2702 C 0 0 0 0 0 0 -2.1271 7.3570 2.3714 C 0 0 0 0 0 0 -1.1504 7.2212 3.3770 C 0 0 0 0 0 0 -1.2266 6.1560 4.2944 C 0 0 0 0 0 0 -2.2811 5.2275 4.2064 C 0 0 0 0 0 0 -3.2565 5.3615 3.1987 C 0 0 0 0 0 0 0.3538 0.8668 0.4408 H 0 0 0 0 0 0 -1.0332 1.5430 -0.4416 H 0 0 0 0 0 0 0.3286 0.8437 -1.3275 H 0 0 0 0 0 0 -0.6311 4.7016 1.9097 H 0 0 0 0 0 0 -1.3924 3.2874 1.2480 H 0 0 0 0 0 0 -1.3938 1.3260 2.6151 H 0 0 0 0 0 0 -0.4906 0.0149 4.5185 H 0 0 0 0 0 0 1.5281 0.8106 5.7365 H 0 0 0 0 0 0 2.6430 2.9267 5.0475 H 0 0 0 0 0 0 1.7452 4.2446 3.1458 H 0 0 0 0 0 0 2.5616 8.1693 0.0329 H 0 0 0 0 0 0 2.9900 6.7750 -0.9117 H 0 0 0 0 0 0 -0.2032 6.4826 -0.9036 H 0 0 0 0 0 0 0.0875 8.2639 -4.1274 H 0 0 0 0 0 0 -1.8032 8.6734 -5.6263 H 0 0 0 0 0 0 -4.1123 8.0491 -4.9453 H 0 0 0 0 0 0 -4.5116 7.0030 -2.7445 H 0 0 0 0 0 0 -4.2774 7.6364 -0.6255 H 0 0 0 0 0 0 -4.8618 8.6031 1.7508 H 0 0 0 0 0 0 -6.1229 7.6910 0.9174 H 0 0 0 0 0 0 -5.7457 7.3417 2.5981 H 0 0 0 0 0 0 -2.0602 8.1793 1.6742 H 0 0 0 0 0 0 -0.3385 7.9314 3.4405 H 0 0 0 0 0 0 -0.4731 6.0466 5.0611 H 0 0 0 0 0 0 -2.3346 4.4073 4.9080 H 0 0 0 0 0 0 -4.0613 4.6432 3.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 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 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03386599 > 28_R_27_31_30_29 > -20.9511 > 9.43285e-05 > 1 > 28_R_27_31_30_29 $$$$ ZINC03390793 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 3.9725 2.6683 1.6065 C 0 0 0 0 0 0 2.7543 1.7597 1.3807 C 0 0 0 0 0 0 1.4341 2.5361 1.5167 C 0 0 0 0 0 0 2.8388 1.0146 0.1146 N 0 0 0 0 0 0 2.7770 1.6908 -1.0547 C 0 0 0 0 0 0 1.5443 1.8226 -1.7284 C 0 0 0 0 0 0 1.4710 2.5215 -2.9492 C 0 0 0 0 0 0 2.6326 3.0904 -3.5063 C 0 0 0 0 0 0 3.8671 2.9573 -2.8416 C 0 0 0 0 0 0 3.9385 2.2583 -1.6208 C 0 0 0 0 0 0 2.8759 -0.3348 0.1835 C 0 0 0 0 0 0 3.9348 -1.0437 -0.4200 C 0 0 0 0 0 0 3.9864 -2.4489 -0.3535 C 0 0 0 0 0 0 2.9759 -3.1693 0.3270 C 0 0 0 0 0 0 1.9107 -2.4593 0.9200 C 0 0 0 0 0 0 1.8629 -1.0540 0.8526 C 0 0 0 0 0 0 2.9470 -4.5869 0.4189 N 0 0 0 0 0 0 3.9395 -5.4726 0.2307 C 0 0 0 0 0 0 5.1193 -5.1848 0.0410 O 0 0 0 0 0 0 3.5298 -6.9081 0.3810 C 0 0 0 0 0 0 2.2761 -7.3695 -0.0903 C 0 0 0 0 0 0 1.9202 -8.7285 0.0381 C 0 0 0 0 0 0 2.8184 -9.6396 0.6281 C 0 0 0 0 0 0 4.0711 -9.1845 1.0823 C 0 0 0 0 0 0 4.4293 -7.8297 0.9600 C 0 0 0 0 0 0 5.2413 -10.3320 1.8028 S 0 0 0 0 0 0 5.8287 -9.7258 3.0074 O 0 0 0 0 0 0 4.6589 -11.6822 1.8297 O 0 0 0 0 0 0 6.5141 -10.3797 0.6250 N 0 0 0 0 0 0 7.8168 -9.7873 0.9272 C 0 0 0 0 0 0 8.6016 -9.7521 -0.4005 C 0 0 0 0 0 0 7.6152 -10.3747 -1.3434 C 0 0 0 0 0 0 6.4438 -10.7121 -0.6738 C 0 0 0 0 0 0 5.3791 -11.3274 -1.3591 C 0 0 0 0 0 0 5.5235 -11.5809 -2.7413 C 0 0 0 0 0 0 6.7149 -11.2261 -3.4176 C 0 0 0 0 0 0 7.7799 -10.6174 -2.7182 C 0 0 0 0 0 0 4.0054 3.4893 0.8903 H 0 0 0 0 0 0 3.9488 3.1086 2.6034 H 0 0 0 0 0 0 4.9023 2.1055 1.5201 H 0 0 0 0 0 0 2.7747 1.0357 2.1976 H 0 0 0 0 0 0 0.5731 1.8803 1.3888 H 0 0 0 0 0 0 1.3525 2.9950 2.5022 H 0 0 0 0 0 0 1.3586 3.3346 0.7781 H 0 0 0 0 0 0 0.6518 1.3861 -1.3053 H 0 0 0 0 0 0 0.5230 2.6191 -3.4573 H 0 0 0 0 0 0 2.5774 3.6262 -4.4431 H 0 0 0 0 0 0 4.7607 3.3895 -3.2671 H 0 0 0 0 0 0 4.8882 2.1556 -1.1173 H 0 0 0 0 0 0 4.7163 -0.5096 -0.9393 H 0 0 0 0 0 0 4.8101 -2.9498 -0.8395 H 0 0 0 0 0 0 1.1206 -2.9819 1.4382 H 0 0 0 0 0 0 1.0393 -0.5285 1.3118 H 0 0 0 0 0 0 2.0725 -4.9955 0.7033 H 0 0 0 0 0 0 1.5844 -6.6914 -0.5702 H 0 0 0 0 0 0 0.9630 -9.0756 -0.3245 H 0 0 0 0 0 0 2.5599 -10.6842 0.7279 H 0 0 0 0 0 0 5.4004 -7.5072 1.3092 H 0 0 0 0 0 0 7.6909 -8.7849 1.3384 H 0 0 0 0 0 0 8.3247 -10.3943 1.6777 H 0 0 0 0 0 0 8.8399 -8.7338 -0.7091 H 0 0 0 0 0 0 9.5180 -10.3407 -0.3520 H 0 0 0 0 0 0 4.4744 -11.6133 -0.8437 H 0 0 0 0 0 0 4.7188 -12.0546 -3.2841 H 0 0 0 0 0 0 6.8127 -11.4274 -4.4748 H 0 0 0 0 0 0 8.6950 -10.3484 -3.2253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03390793 > 9.79716 > 7.80452e-05 > 1 $$$$ ZINC03394603 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3520 3.6891 9.1034 C 0 0 0 0 0 0 -3.1334 3.5036 7.6008 C 0 0 0 0 0 0 -2.0200 2.6425 7.4149 O 0 0 0 0 0 0 -1.6381 2.3363 6.1268 C 0 0 0 0 0 0 -0.5283 1.4834 5.9761 C 0 0 0 0 0 0 -0.0688 1.1179 4.6967 C 0 0 0 0 0 0 -0.7083 1.5962 3.5378 C 0 0 0 0 0 0 -1.8254 2.4546 3.6832 C 0 0 0 0 0 0 -2.2852 2.8206 4.9637 C 0 0 0 0 0 0 -0.1923 1.1880 2.3277 O 0 0 0 0 0 0 -0.8175 1.6474 1.1382 C 0 0 0 0 0 0 -0.0762 1.0700 -0.0693 C 0 0 0 0 0 0 -0.8396 1.6119 -1.6249 S 0 0 0 0 0 0 0.2621 0.8274 -2.8649 C 0 0 0 0 0 0 1.2618 0.0721 -2.5255 N 0 0 0 0 0 0 2.0832 -0.4785 -3.5133 C 0 0 0 0 0 0 3.1577 -1.3083 -3.1334 C 0 0 0 0 0 0 4.0095 -1.8779 -4.1050 C 0 0 0 0 0 0 3.7742 -1.6045 -5.4703 C 0 0 0 0 0 0 2.7030 -0.7759 -5.8597 C 0 0 0 0 0 0 1.8567 -0.2137 -4.8799 C 0 0 0 0 0 0 0.7028 0.6674 -5.2510 C 0 0 0 0 0 0 0.4870 0.9360 -6.4375 O 0 0 0 0 0 0 -0.0667 1.1217 -4.2234 N 0 0 0 0 0 0 -1.2452 1.9641 -4.5391 C 0 0 0 0 0 0 -1.0233 3.4722 -4.4269 C 0 0 0 0 0 0 -2.0999 4.2971 -4.0364 C 0 0 0 0 0 0 -1.9260 5.6897 -3.9178 C 0 0 0 0 0 0 -0.6733 6.2691 -4.1942 C 0 0 0 0 0 0 0.4032 5.4545 -4.5928 C 0 0 0 0 0 0 0.2295 4.0622 -4.7113 C 0 0 0 0 0 0 5.1524 -2.7645 -3.6902 C 0 0 0 0 0 0 5.3303 -2.9867 -2.4714 O 0 0 0 0 0 0 -4.2001 4.3456 9.2973 H 0 0 0 0 0 0 -3.5484 2.7328 9.5886 H 0 0 0 0 0 0 -2.4717 4.1283 9.5730 H 0 0 0 0 0 0 -2.9475 4.4726 7.1348 H 0 0 0 0 0 0 -4.0284 3.0716 7.1504 H 0 0 0 0 0 0 -0.0230 1.1053 6.8524 H 0 0 0 0 0 0 0.7848 0.4627 4.6010 H 0 0 0 0 0 0 -2.3494 2.8483 2.8264 H 0 0 0 0 0 0 -3.1391 3.4766 5.0248 H 0 0 0 0 0 0 -0.7915 2.7374 1.0954 H 0 0 0 0 0 0 -1.8606 1.3279 1.1147 H 0 0 0 0 0 0 -0.0805 -0.0200 -0.0284 H 0 0 0 0 0 0 0.9675 1.3866 -0.0530 H 0 0 0 0 0 0 3.3463 -1.5218 -2.0905 H 0 0 0 0 0 0 4.4285 -2.0414 -6.2118 H 0 0 0 0 0 0 2.5353 -0.5771 -6.9080 H 0 0 0 0 0 0 -1.5905 1.7848 -5.5587 H 0 0 0 0 0 0 -2.1093 1.6590 -3.9494 H 0 0 0 0 0 0 -3.0655 3.8632 -3.8210 H 0 0 0 0 0 0 -2.7542 6.3134 -3.6151 H 0 0 0 0 0 0 -0.5377 7.3369 -4.1044 H 0 0 0 0 0 0 1.3650 5.8954 -4.8113 H 0 0 0 0 0 0 1.0682 3.4595 -5.0282 H 0 0 0 0 0 0 5.8872 -3.2513 -4.5789 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 32 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 2 0 0 0 22 24 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 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 33 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03394603 > 4.60264 > 0.000125465 > 1 $$$$ ZINC03394796 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.9562 4.7926 -7.2916 C 0 0 0 0 0 0 -2.8488 4.0542 -6.0832 O 0 0 0 0 0 0 -1.6002 3.6195 -5.6956 C 0 0 0 0 0 0 -0.4062 3.8878 -6.4068 C 0 0 0 0 0 0 0.8266 3.4006 -5.9325 C 0 0 0 0 0 0 0.8951 2.6505 -4.7389 C 0 0 0 0 0 0 -0.2972 2.3602 -4.0298 C 0 0 0 0 0 0 -1.5307 2.8527 -4.5163 C 0 0 0 0 0 0 -0.2392 1.5680 -2.9071 O 0 0 0 0 0 0 -1.0122 1.9830 -1.7898 C 0 0 0 0 0 0 -0.3761 1.3848 -0.5199 C 0 0 0 0 0 0 -0.7208 2.1934 0.7452 C 0 0 0 0 0 0 0.3099 1.9881 1.7004 O 0 0 0 0 0 0 0.2390 2.6264 2.9212 C 0 0 0 0 0 0 -0.8848 3.3896 3.3301 C 0 0 0 0 0 0 -0.9191 4.0457 4.5756 C 0 0 0 0 0 0 0.2003 3.9425 5.4334 C 0 0 0 0 0 0 1.3219 3.1893 5.0420 C 0 0 0 0 0 0 1.3473 2.5177 3.8006 C 0 0 0 0 0 0 2.5844 1.7597 3.4462 C 0 0 0 0 0 0 3.6896 2.2956 3.5591 O 0 0 0 0 0 0 2.4590 0.3387 2.9968 C 0 0 0 0 0 0 1.3046 -0.4372 3.2633 C 0 0 0 0 0 0 1.2206 -1.7714 2.8186 C 0 0 0 0 0 0 2.2928 -2.3491 2.1136 C 0 0 0 0 0 0 3.4521 -1.5939 1.8574 C 0 0 0 0 0 0 3.5351 -0.2594 2.3004 C 0 0 0 0 0 0 -2.0600 4.7592 4.8716 O 0 0 0 0 0 0 -2.1244 5.4332 6.1201 C 0 0 0 0 0 0 -0.8562 0.0603 -0.3559 O 0 0 0 0 0 0 2.2317 2.1836 -4.2678 C 0 0 0 0 0 0 3.0198 1.6316 -5.0376 O 0 0 0 0 0 0 2.5951 2.4582 -2.8449 C 0 0 0 0 0 0 2.1129 3.6035 -2.1653 C 0 0 0 0 0 0 2.4683 3.8398 -0.8222 C 0 0 0 0 0 0 3.3137 2.9383 -0.1488 C 0 0 0 0 0 0 3.8061 1.8026 -0.8188 C 0 0 0 0 0 0 3.4528 1.5668 -2.1621 C 0 0 0 0 0 0 -2.3933 5.7255 -7.2402 H 0 0 0 0 0 0 -2.6131 4.2093 -8.1473 H 0 0 0 0 0 0 -4.0014 5.0481 -7.4655 H 0 0 0 0 0 0 -0.4074 4.4623 -7.3207 H 0 0 0 0 0 0 1.7312 3.6099 -6.4866 H 0 0 0 0 0 0 -2.4506 2.6265 -3.9992 H 0 0 0 0 0 0 -2.0570 1.6879 -1.8952 H 0 0 0 0 0 0 -0.9856 3.0730 -1.7333 H 0 0 0 0 0 0 0.7083 1.3656 -0.6404 H 0 0 0 0 0 0 -0.7490 3.2591 0.5130 H 0 0 0 0 0 0 -1.7002 1.9077 1.1320 H 0 0 0 0 0 0 -1.7524 3.4971 2.6988 H 0 0 0 0 0 0 0.2273 4.4338 6.3941 H 0 0 0 0 0 0 2.1757 3.1268 5.7027 H 0 0 0 0 0 0 0.4681 -0.0154 3.8008 H 0 0 0 0 0 0 0.3294 -2.3501 3.0130 H 0 0 0 0 0 0 2.2248 -3.3703 1.7677 H 0 0 0 0 0 0 4.2765 -2.0365 1.3173 H 0 0 0 0 0 0 4.4306 0.3109 2.0962 H 0 0 0 0 0 0 -1.3408 6.1872 6.2070 H 0 0 0 0 0 0 -3.0834 5.9443 6.2041 H 0 0 0 0 0 0 -2.0493 4.7349 6.9548 H 0 0 0 0 0 0 -1.7967 0.0767 -0.2879 H 0 0 0 0 0 0 1.4684 4.3083 -2.6708 H 0 0 0 0 0 0 2.0967 4.7139 -0.3072 H 0 0 0 0 0 0 3.5895 3.1195 0.8804 H 0 0 0 0 0 0 4.4554 1.1102 -0.3030 H 0 0 0 0 0 0 3.8348 0.6911 -2.6688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 9 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 30 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 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 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 28 29 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03394796 > 84.7414 > 5.15153e-05 > 1 $$$$ ZINC03398790 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 18.1587 2.8894 0.4812 C 0 0 0 0 0 0 17.6492 1.5712 0.6183 O 0 0 0 0 0 0 16.2962 1.3761 0.4487 C 0 0 0 0 0 0 15.8188 0.0593 0.5880 C 0 0 0 0 0 0 14.4505 -0.2314 0.4313 C 0 0 0 0 0 0 13.5271 0.7879 0.1319 C 0 0 0 0 0 0 14.0018 2.1148 -0.0095 C 0 0 0 0 0 0 15.3715 2.4057 0.1473 C 0 0 0 0 0 0 12.2082 0.4137 -0.0038 O 0 0 0 0 0 0 11.2495 1.4165 -0.3034 C 0 0 0 0 0 0 9.8725 0.7529 -0.4021 C 0 0 0 0 0 0 8.7508 1.7614 -0.7098 C 0 0 0 0 0 0 7.3685 1.1106 -0.7682 C 0 0 0 0 0 0 7.2315 -0.0598 -1.1246 O 0 0 0 0 0 0 6.3232 1.8651 -0.4204 N 0 0 0 0 0 0 5.0371 1.3141 -0.4430 N 0 0 0 0 0 0 3.9809 2.0515 -0.0719 C 0 0 0 0 0 0 4.1378 3.2190 0.2892 O 0 0 0 0 0 0 2.6550 1.3358 -0.0985 C 0 0 0 0 0 0 1.3564 2.0779 0.0183 C 0 0 0 0 0 0 1.2202 3.4927 0.0051 C 0 0 0 0 0 0 -0.0425 4.1050 0.1184 C 0 0 0 0 0 0 -1.2006 3.3196 0.2348 C 0 0 0 0 0 0 -1.0932 1.9187 0.2240 C 0 0 0 0 0 0 0.1706 1.2960 0.1078 C 0 0 0 0 0 0 0.2563 -0.2065 0.0601 C 0 0 0 0 0 0 -0.7447 -0.9010 0.2319 O 0 0 0 0 0 0 1.4981 -0.7112 -0.1672 N 0 0 0 0 0 0 2.6585 0.0415 -0.2058 N 0 0 0 0 0 0 1.6970 -2.1439 -0.4221 C 0 0 0 0 0 0 0.9567 -2.6708 -1.6452 C 0 0 0 0 0 0 0.0575 -3.7521 -1.5269 C 0 0 0 0 0 0 -0.6217 -4.2354 -2.6623 C 0 0 0 0 0 0 -0.4034 -3.6422 -3.9206 C 0 0 0 0 0 0 0.4940 -2.5641 -4.0439 C 0 0 0 0 0 0 1.1726 -2.0797 -2.9089 C 0 0 0 0 0 0 17.9799 3.2836 -0.5201 H 0 0 0 0 0 0 17.7231 3.5639 1.2195 H 0 0 0 0 0 0 19.2365 2.8767 0.6424 H 0 0 0 0 0 0 16.5116 -0.7368 0.8175 H 0 0 0 0 0 0 14.1038 -1.2482 0.5417 H 0 0 0 0 0 0 13.3352 2.9311 -0.2389 H 0 0 0 0 0 0 15.6875 3.4305 0.0305 H 0 0 0 0 0 0 11.4944 1.9031 -1.2490 H 0 0 0 0 0 0 11.2404 2.1745 0.4816 H 0 0 0 0 0 0 9.6550 0.2343 0.5327 H 0 0 0 0 0 0 9.9025 -0.0156 -1.1763 H 0 0 0 0 0 0 8.9383 2.2462 -1.6681 H 0 0 0 0 0 0 8.7458 2.5454 0.0483 H 0 0 0 0 0 0 6.3108 2.8279 -0.1065 H 0 0 0 0 0 0 5.0448 0.3412 -0.7301 H 0 0 0 0 0 0 2.0661 4.1521 -0.0986 H 0 0 0 0 0 0 -0.1206 5.1829 0.1128 H 0 0 0 0 0 0 -2.1706 3.7889 0.3211 H 0 0 0 0 0 0 -1.9890 1.3167 0.2968 H 0 0 0 0 0 0 2.7561 -2.3757 -0.5467 H 0 0 0 0 0 0 1.3761 -2.6962 0.4628 H 0 0 0 0 0 0 -0.1249 -4.2081 -0.5645 H 0 0 0 0 0 0 -1.3141 -5.0592 -2.5664 H 0 0 0 0 0 0 -0.9263 -4.0128 -4.7905 H 0 0 0 0 0 0 0.6608 -2.1084 -5.0091 H 0 0 0 0 0 0 1.8603 -1.2524 -3.0100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03398790 > 34.2325 > 0.000147863 > 1 $$$$ ZINC03400061 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.5553 -2.1686 6.5593 C 0 0 0 0 0 0 1.8045 -0.8844 6.0090 O 0 0 0 0 0 0 1.1277 -0.5151 4.8647 C 0 0 0 0 0 0 0.1864 -1.3468 4.2081 C 0 0 0 0 0 0 -0.4687 -0.9076 3.0437 C 0 0 0 0 0 0 -0.1944 0.3688 2.5185 C 0 0 0 0 0 0 0.7414 1.2012 3.1647 C 0 0 0 0 0 0 1.4077 0.7677 4.3387 C 0 0 0 0 0 0 2.3334 1.5336 5.0174 O 0 0 0 0 0 0 2.6570 2.8177 4.5074 C 0 0 0 0 0 0 -0.8962 0.8429 1.2605 C 0 0 0 0 0 0 -0.0921 0.5123 -0.0049 C 0 0 0 0 0 0 -0.7846 0.9776 -1.2012 N 0 0 0 0 0 0 -0.2944 0.8332 -2.4444 C 0 0 0 0 0 0 0.7917 0.2851 -2.6295 O 0 0 0 0 0 0 -1.1450 1.3701 -3.5099 C 0 0 0 0 0 0 -0.7432 1.2848 -4.7998 C 0 0 0 0 0 0 -1.4355 1.7295 -5.9870 C 0 0 0 0 0 0 -2.7690 2.0075 -6.1425 C 0 0 0 0 0 0 -2.9889 2.3936 -7.4471 N 0 0 0 0 0 0 -1.8320 2.3766 -8.1399 N 0 0 0 0 0 0 -0.8881 2.0211 -7.2802 C 0 0 0 0 0 0 0.4869 1.9669 -7.7807 C 0 0 0 0 0 0 0.9020 1.8146 -9.0802 C 0 0 0 0 0 0 2.3213 1.8134 -9.2242 C 0 0 0 0 0 0 2.9755 1.9721 -8.0306 C 0 0 0 0 0 0 1.8554 2.1329 -6.7047 S 0 0 0 0 0 0 -4.2111 2.7603 -8.0708 C 0 0 0 0 0 0 -5.3299 3.1386 -7.2922 C 0 0 0 0 0 0 -6.5428 3.4982 -7.9127 C 0 0 0 0 0 0 -6.6494 3.4845 -9.3162 C 0 0 0 0 0 0 -5.5407 3.1135 -10.1001 C 0 0 0 0 0 0 -4.3276 2.7545 -9.4805 C 0 0 0 0 0 0 -2.3779 1.9771 -3.1270 C 0 0 0 0 0 0 -3.3796 2.4441 -2.7788 N 0 0 0 0 0 0 2.1683 -2.3015 7.4506 H 0 0 0 0 0 0 0.5121 -2.2789 6.8578 H 0 0 0 0 0 0 1.8187 -2.9611 5.8576 H 0 0 0 0 0 0 -0.0514 -2.3312 4.5793 H 0 0 0 0 0 0 -1.1812 -1.5583 2.5571 H 0 0 0 0 0 0 0.9371 2.1738 2.7413 H 0 0 0 0 0 0 3.4049 3.2807 5.1510 H 0 0 0 0 0 0 3.0805 2.7535 3.5042 H 0 0 0 0 0 0 1.7847 3.4724 4.4930 H 0 0 0 0 0 0 -1.0616 1.9189 1.3338 H 0 0 0 0 0 0 -1.8843 0.3827 1.2118 H 0 0 0 0 0 0 0.0698 -0.5651 -0.0762 H 0 0 0 0 0 0 0.8952 0.9760 0.0461 H 0 0 0 0 0 0 -1.6775 1.4303 -1.0666 H 0 0 0 0 0 0 0.2080 0.7996 -4.9664 H 0 0 0 0 0 0 -3.5894 1.9389 -5.4455 H 0 0 0 0 0 0 0.2310 1.7063 -9.9201 H 0 0 0 0 0 0 2.8020 1.6999 -10.1855 H 0 0 0 0 0 0 4.0396 2.0093 -7.8458 H 0 0 0 0 0 0 -5.2711 3.1702 -6.2150 H 0 0 0 0 0 0 -7.3915 3.7888 -7.3105 H 0 0 0 0 0 0 -7.5794 3.7616 -9.7918 H 0 0 0 0 0 0 -5.6176 3.1047 -11.1776 H 0 0 0 0 0 0 -3.4839 2.4714 -10.0933 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 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 28 33 2 0 0 0 28 29 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 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 34 35 3 0 0 0 M END > ZINC03400061 > 33.791 > 9.85751e-05 > 1 $$$$ ZINC03406218 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.5728 -6.2406 -0.9615 C 0 0 0 0 0 0 1.4927 -5.4523 -0.0167 C 0 0 0 0 0 0 2.3928 -4.5575 -0.7343 N 0 0 0 0 0 0 2.1153 -3.3675 -1.3124 C 0 0 0 0 0 0 3.1871 -2.7873 -1.8622 N 0 0 0 0 0 0 4.2362 -3.6481 -1.6416 N 0 0 0 0 0 0 3.7157 -4.6736 -0.9696 C 0 0 0 0 0 0 4.6859 -6.0279 -0.4051 S 0 0 0 0 0 0 5.1161 -6.6996 -2.0394 C 0 0 0 0 0 0 4.0099 -7.5781 -2.6168 C 0 0 0 0 0 0 3.6301 -7.4088 -3.7726 O 0 0 0 0 0 0 3.5080 -8.4990 -1.7780 N 0 0 0 0 0 0 2.4799 -9.4623 -1.9907 C 0 0 0 0 0 0 2.2572 -10.0203 -3.2730 C 0 0 0 0 0 0 1.2665 -10.9986 -3.4699 C 0 0 0 0 0 0 0.4940 -11.4453 -2.3851 C 0 0 0 0 0 0 0.7088 -10.9062 -1.1037 C 0 0 0 0 0 0 1.6895 -9.9073 -0.8894 C 0 0 0 0 0 0 1.8744 -9.3480 0.4991 C 0 0 0 0 0 0 2.9978 -9.0775 0.9243 O 0 0 0 0 0 0 0.7266 -9.0965 1.1508 N 0 0 0 0 0 0 0.5272 -8.4726 2.4112 C 0 0 0 0 0 0 -0.7459 -7.9169 2.6629 C 0 0 0 0 0 0 -1.0196 -7.2838 3.8907 C 0 0 0 0 0 0 -0.0238 -7.2080 4.8821 C 0 0 0 0 0 0 1.2444 -7.7704 4.6453 C 0 0 0 0 0 0 1.5204 -8.4037 3.4182 C 0 0 0 0 0 0 0.8012 -2.7372 -1.3206 C 0 0 0 0 0 0 0.4399 -1.9059 -0.2403 C 0 0 0 0 0 0 -0.8177 -1.2756 -0.2196 C 0 0 0 0 0 0 -1.7149 -1.4743 -1.2846 C 0 0 0 0 0 0 -1.3561 -2.2991 -2.3686 C 0 0 0 0 0 0 -0.0910 -2.9393 -2.4006 C 0 0 0 0 0 0 0.3183 -3.7687 -3.4242 O 0 0 0 0 0 0 -0.5112 -3.8962 -4.5686 C 0 0 0 0 0 0 -0.0680 -6.9206 -0.4028 H 0 0 0 0 0 0 -0.0820 -5.5815 -1.5291 H 0 0 0 0 0 0 1.1455 -6.8291 -1.6780 H 0 0 0 0 0 0 2.0764 -6.1386 0.5972 H 0 0 0 0 0 0 0.8970 -4.8579 0.6766 H 0 0 0 0 0 0 5.3524 -5.8914 -2.7329 H 0 0 0 0 0 0 6.0182 -7.3031 -1.9436 H 0 0 0 0 0 0 3.8438 -8.4337 -0.8215 H 0 0 0 0 0 0 2.8500 -9.7141 -4.1229 H 0 0 0 0 0 0 1.1107 -11.4137 -4.4553 H 0 0 0 0 0 0 -0.2567 -12.2081 -2.5361 H 0 0 0 0 0 0 0.1179 -11.2809 -0.2802 H 0 0 0 0 0 0 -0.1038 -9.2941 0.6167 H 0 0 0 0 0 0 -1.5238 -7.9616 1.9146 H 0 0 0 0 0 0 -1.9947 -6.8556 4.0729 H 0 0 0 0 0 0 -0.2326 -6.7227 5.8250 H 0 0 0 0 0 0 2.0093 -7.7190 5.4068 H 0 0 0 0 0 0 2.5010 -8.8337 3.2762 H 0 0 0 0 0 0 1.1373 -1.7484 0.5699 H 0 0 0 0 0 0 -1.0901 -0.6364 0.6081 H 0 0 0 0 0 0 -2.6802 -0.9890 -1.2735 H 0 0 0 0 0 0 -2.0721 -2.4247 -3.1660 H 0 0 0 0 0 0 -0.0164 -4.5363 -5.2991 H 0 0 0 0 0 0 -1.4663 -4.3594 -4.3184 H 0 0 0 0 0 0 -0.6885 -2.9302 -5.0433 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 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 17 47 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03406218 > 30.4472 > 0.000143615 > 1 $$$$ ZINC03408954 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.0084 3.5538 0.8985 C 0 0 0 0 0 0 2.0200 2.0743 1.2856 C 0 0 0 0 0 0 0.8319 1.4792 0.7860 O 0 0 0 0 0 0 0.6056 0.1334 0.9994 C 0 0 0 0 0 0 1.5174 -0.6833 1.7193 C 0 0 0 0 0 0 1.2544 -2.0464 1.9441 C 0 0 0 0 0 0 0.0738 -2.6255 1.4496 C 0 0 0 0 0 0 -0.8278 -1.8309 0.7179 C 0 0 0 0 0 0 -0.5894 -0.4517 0.4927 C 0 0 0 0 0 0 -1.6122 0.3440 -0.2663 C 0 0 0 0 0 0 -1.4323 1.4595 -0.7585 O 0 0 0 0 0 0 -2.7810 -0.3038 -0.3621 O 0 0 0 0 0 0 -3.8710 0.2935 -1.0358 C 0 0 0 0 0 0 -5.0627 -0.6192 -1.0622 C 0 0 0 0 0 0 -6.0739 -0.6145 -1.9915 C 0 0 0 0 0 0 -7.2741 -1.8339 -1.6616 S 0 0 0 0 0 0 -6.3450 -2.3046 -0.2431 C 0 0 0 0 0 0 -5.2398 -1.5878 -0.0639 N 0 0 0 0 0 0 -6.7418 -3.3012 0.6276 N 0 0 0 0 0 0 -7.8510 -4.0531 0.6984 C 0 0 0 0 0 0 -8.6476 -4.0143 1.8600 C 0 0 0 0 0 0 -9.8017 -4.8154 1.9548 C 0 0 0 0 0 0 -10.1643 -5.6637 0.8886 C 0 0 0 0 0 0 -9.3674 -5.7028 -0.2739 C 0 0 0 0 0 0 -8.2136 -4.9013 -0.3677 C 0 0 0 0 0 0 -11.4074 -6.5233 0.9881 C 0 0 0 0 0 0 -0.2312 -4.0990 1.6863 C 0 0 0 0 0 0 -1.5861 -4.3863 2.1819 N 0 0 0 0 0 0 -2.2222 -3.7021 3.1701 C 0 0 0 0 0 0 -1.7872 -2.8069 3.8934 O 0 0 0 0 0 0 -3.5840 -4.2815 3.2743 C 0 0 0 0 0 0 -4.6446 -3.9610 4.1379 C 0 0 0 0 0 0 -5.8313 -4.7218 4.0040 C 0 0 0 0 0 0 -5.9271 -5.7554 3.0337 C 0 0 0 0 0 0 -4.8409 -6.0469 2.1738 C 0 0 0 0 0 0 -3.6780 -5.2765 2.3369 C 0 0 0 0 0 0 -2.3791 -5.3347 1.6236 C 0 0 0 0 0 0 -2.1090 -6.1146 0.7104 O 0 0 0 0 0 0 1.9663 3.6712 -0.1845 H 0 0 0 0 0 0 1.1405 4.0592 1.3225 H 0 0 0 0 0 0 2.9035 4.0607 1.2586 H 0 0 0 0 0 0 2.0669 1.9801 2.3716 H 0 0 0 0 0 0 2.8991 1.5905 0.8573 H 0 0 0 0 0 0 2.4339 -0.2850 2.1251 H 0 0 0 0 0 0 1.9621 -2.6392 2.5049 H 0 0 0 0 0 0 -1.7200 -2.3023 0.3316 H 0 0 0 0 0 0 -4.1280 1.2302 -0.5395 H 0 0 0 0 0 0 -3.5689 0.5461 -2.0532 H 0 0 0 0 0 0 -6.1849 0.0272 -2.8517 H 0 0 0 0 0 0 -6.2002 -3.2839 1.4791 H 0 0 0 0 0 0 -8.3813 -3.3679 2.6834 H 0 0 0 0 0 0 -10.4067 -4.7730 2.8487 H 0 0 0 0 0 0 -9.6346 -6.3474 -1.0985 H 0 0 0 0 0 0 -7.6047 -4.9458 -1.2589 H 0 0 0 0 0 0 -11.2895 -7.4458 0.4188 H 0 0 0 0 0 0 -11.6140 -6.7925 2.0243 H 0 0 0 0 0 0 -12.2694 -5.9842 0.5944 H 0 0 0 0 0 0 -0.0343 -4.6261 0.7508 H 0 0 0 0 0 0 0.4767 -4.5019 2.4117 H 0 0 0 0 0 0 -4.5487 -3.1725 4.8716 H 0 0 0 0 0 0 -6.6750 -4.5147 4.6470 H 0 0 0 0 0 0 -6.8453 -6.3187 2.9406 H 0 0 0 0 0 0 -4.8989 -6.8239 1.4242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 46 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 47 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 15 49 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 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 52 1 0 0 0 23 24 2 0 0 0 23 26 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 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 37 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 M END > ZINC03408954 > 1.23688 > 7.77197e-05 > 1 $$$$ ZINC03410841 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 13.4827 -1.0093 6.7268 C 0 0 0 0 0 0 13.1663 -1.7996 5.4737 C 0 0 0 0 0 0 12.1875 -2.8160 5.5084 C 0 0 0 0 0 0 11.8967 -3.5562 4.3451 C 0 0 0 0 0 0 12.5910 -3.2797 3.1509 C 0 0 0 0 0 0 13.5682 -2.2659 3.1089 C 0 0 0 0 0 0 13.8575 -1.5271 4.2735 C 0 0 0 0 0 0 12.1914 -4.1897 1.6616 S 0 0 0 0 0 0 11.6193 -5.4868 2.0574 O 0 0 0 0 0 0 13.3565 -4.1321 0.7638 O 0 0 0 0 0 0 10.8834 -3.2079 0.9320 C 0 0 0 0 0 0 11.2042 -2.1778 0.0267 C 0 0 0 0 0 0 10.1764 -1.3851 -0.5227 C 0 0 0 0 0 0 8.8299 -1.6184 -0.1699 C 0 0 0 0 0 0 8.5201 -2.6496 0.7485 C 0 0 0 0 0 0 9.5449 -3.4448 1.2987 C 0 0 0 0 0 0 7.8725 -0.8360 -0.7056 N 0 0 0 0 0 0 6.5947 -1.3811 -0.9167 N 0 0 0 0 0 0 5.4869 -0.9187 -0.2238 C 0 0 0 0 0 0 4.1996 -1.3412 -0.3251 C 0 0 0 0 0 0 3.1055 -0.7330 0.4697 C 0 0 0 0 0 0 3.2613 0.4957 1.1616 C 0 0 0 0 0 0 2.2084 1.0349 1.9243 C 0 0 0 0 0 0 0.9818 0.3553 2.0092 C 0 0 0 0 0 0 0.8124 -0.8599 1.3225 C 0 0 0 0 0 0 1.8675 -1.4008 0.5518 C 0 0 0 0 0 0 1.6771 -2.6903 -0.1909 C 0 0 0 0 0 0 0.6624 -3.3567 0.0362 O 0 0 0 0 0 0 2.6174 -3.0402 -1.1093 N 0 0 0 0 0 0 3.8210 -2.4099 -1.2803 C 0 0 0 0 0 0 4.5718 -2.7404 -2.2087 O 0 0 0 0 0 0 2.3356 -4.1789 -1.9308 C 0 0 0 0 0 0 2.7615 -5.4579 -1.5040 C 0 0 0 0 0 0 2.4981 -6.5947 -2.2893 C 0 0 0 0 0 0 1.8055 -6.4656 -3.5087 C 0 0 0 0 0 0 1.3816 -5.1933 -3.9411 C 0 0 0 0 0 0 1.6411 -4.0465 -3.1616 C 0 0 0 0 0 0 1.1730 -2.6905 -3.6605 C 0 0 0 0 0 0 1.5240 -7.6884 -4.3567 C 0 0 0 0 0 0 14.2753 -1.5011 7.2914 H 0 0 0 0 0 0 13.8133 -0.0000 6.4793 H 0 0 0 0 0 0 12.6049 -0.9265 7.3685 H 0 0 0 0 0 0 11.6592 -3.0346 6.4256 H 0 0 0 0 0 0 11.1512 -4.3383 4.3630 H 0 0 0 0 0 0 14.0946 -2.0665 2.1865 H 0 0 0 0 0 0 14.6131 -0.7550 4.2415 H 0 0 0 0 0 0 12.2356 -2.0056 -0.2451 H 0 0 0 0 0 0 10.4341 -0.6003 -1.2187 H 0 0 0 0 0 0 7.4963 -2.8350 1.0390 H 0 0 0 0 0 0 9.3107 -4.2359 1.9963 H 0 0 0 0 0 0 8.1818 -0.1333 -1.3664 H 0 0 0 0 0 0 6.4570 -2.0614 -1.6677 H 0 0 0 0 0 0 5.7616 -0.1486 0.4797 H 0 0 0 0 0 0 4.1820 1.0567 1.1154 H 0 0 0 0 0 0 2.3429 1.9725 2.4448 H 0 0 0 0 0 0 0.1715 0.7654 2.5954 H 0 0 0 0 0 0 -0.1354 -1.3776 1.3866 H 0 0 0 0 0 0 3.2926 -5.5747 -0.5708 H 0 0 0 0 0 0 2.8307 -7.5651 -1.9507 H 0 0 0 0 0 0 0.8548 -5.0989 -4.8795 H 0 0 0 0 0 0 2.0174 -2.0078 -3.7576 H 0 0 0 0 0 0 0.6955 -2.7695 -4.6373 H 0 0 0 0 0 0 0.4495 -2.2589 -2.9689 H 0 0 0 0 0 0 2.3225 -7.8319 -5.0848 H 0 0 0 0 0 0 1.4556 -8.5845 -3.7394 H 0 0 0 0 0 0 0.5821 -7.5788 -4.8949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 30 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 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03410841 > 81.3569 > 6.95585e-05 > 1 $$$$ ZINC03419455 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 10.7599 10.4589 8.9686 C 0 0 0 0 0 0 10.2844 9.0870 9.1326 N 0 0 0 0 0 0 10.4542 8.5492 10.4804 C 0 0 0 0 0 0 9.7386 8.3703 8.1147 C 0 0 0 0 0 0 9.3202 9.0030 6.9204 C 0 0 0 0 0 0 8.7548 8.2609 5.8657 C 0 0 0 0 0 0 8.5955 6.8642 5.9739 C 0 0 0 0 0 0 9.0039 6.2253 7.1653 C 0 0 0 0 0 0 9.5690 6.9695 8.2189 C 0 0 0 0 0 0 7.9709 6.0870 4.8165 C 0 0 1 0 0 0 8.1226 6.7114 3.9346 H 0 0 0 0 0 0 8.6939 4.7573 4.5013 C 0 0 0 0 0 0 8.0013 4.0208 3.4521 N 0 0 0 0 0 0 8.4996 2.9689 2.7987 C 0 0 0 0 0 0 9.6237 2.5184 3.0041 O 0 0 0 0 0 0 7.5445 2.2984 1.8540 C 0 0 0 0 0 0 7.5883 0.8950 1.6912 C 0 0 0 0 0 0 6.6764 0.2477 0.8325 C 0 0 0 0 0 0 5.7280 1.0087 0.1238 C 0 0 0 0 0 0 5.6984 2.4108 0.2464 C 0 0 0 0 0 0 6.6078 3.0546 1.1083 C 0 0 0 0 0 0 4.5151 0.1756 -0.8995 S 0 0 0 0 0 0 5.1295 -1.0216 -1.4940 O 0 0 0 0 0 0 3.7958 1.1572 -1.7253 O 0 0 0 0 0 0 3.3521 -0.4135 0.2566 N 0 0 0 0 0 0 2.8146 -1.7429 -0.0029 C 0 0 0 0 0 0 2.9878 0.2479 1.3764 C 0 0 0 0 0 0 2.6036 1.6053 1.3103 C 0 0 0 0 0 0 2.2494 2.3064 2.4787 C 0 0 0 0 0 0 2.2657 1.6536 3.7254 C 0 0 0 0 0 0 2.6306 0.2960 3.7997 C 0 0 0 0 0 0 2.9867 -0.4044 2.6305 C 0 0 0 0 0 0 6.4830 5.9087 4.9898 C 0 0 0 0 0 0 5.8150 5.5912 6.1469 C 0 0 0 0 0 0 4.4599 5.4913 5.8768 N 0 0 0 0 0 0 3.7662 5.2784 6.5786 H 0 0 0 0 0 0 4.2080 5.7454 4.5458 C 0 0 0 0 0 0 5.4789 6.0246 3.9632 C 0 0 0 0 0 0 5.5035 6.3281 2.5810 C 0 0 0 0 0 0 4.3199 6.3414 1.8148 C 0 0 0 0 0 0 3.0794 6.0595 2.4181 C 0 0 0 0 0 0 3.0219 5.7608 3.7922 C 0 0 0 0 0 0 11.3230 10.5653 8.0403 H 0 0 0 0 0 0 9.9192 11.1533 8.9434 H 0 0 0 0 0 0 11.4234 10.7632 9.7789 H 0 0 0 0 0 0 11.3034 7.8655 10.5137 H 0 0 0 0 0 0 10.6260 9.3349 11.2170 H 0 0 0 0 0 0 9.5620 8.0071 10.7965 H 0 0 0 0 0 0 9.4139 10.0706 6.7961 H 0 0 0 0 0 0 8.4369 8.7777 4.9720 H 0 0 0 0 0 0 8.8871 5.1603 7.2926 H 0 0 0 0 0 0 9.8782 6.4389 9.1059 H 0 0 0 0 0 0 8.7162 4.1061 5.3746 H 0 0 0 0 0 0 9.7318 4.9464 4.2201 H 0 0 0 0 0 0 7.0375 4.2642 3.2782 H 0 0 0 0 0 0 8.3147 0.3127 2.2417 H 0 0 0 0 0 0 6.6877 -0.8269 0.7204 H 0 0 0 0 0 0 4.9678 2.9815 -0.3086 H 0 0 0 0 0 0 6.5738 4.1305 1.1920 H 0 0 0 0 0 0 2.6312 -1.8697 -1.0709 H 0 0 0 0 0 0 3.5279 -2.5068 0.3070 H 0 0 0 0 0 0 1.8693 -1.9111 0.5141 H 0 0 0 0 0 0 2.5769 2.1187 0.3598 H 0 0 0 0 0 0 1.9656 3.3464 2.4153 H 0 0 0 0 0 0 1.9961 2.1933 4.6217 H 0 0 0 0 0 0 2.6427 -0.2089 4.7546 H 0 0 0 0 0 0 3.2784 -1.4415 2.7068 H 0 0 0 0 0 0 6.2043 5.4322 7.1439 H 0 0 0 0 0 0 6.4444 6.5609 2.1056 H 0 0 0 0 0 0 4.3608 6.5792 0.7602 H 0 0 0 0 0 0 2.1737 6.0788 1.8271 H 0 0 0 0 0 0 2.0729 5.5495 4.2609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 55 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 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 59 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 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 67 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 72 1 0 0 0 M END > ZINC03419455 > 10_R_12_33_7_11 > 2.18895 > 9.19675e-05 > 1 > 10_R_12_33_7_11 $$$$ ZINC03421496 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.2713 -3.1141 0.5900 C 0 0 0 0 0 0 -3.7192 -2.9004 1.0552 C 0 0 0 0 0 0 -4.6588 -3.6922 0.2571 N 0 0 0 0 0 0 -5.0047 -4.9518 0.6331 C 0 0 0 0 0 0 -4.5537 -5.5156 1.6313 O 0 0 0 0 0 0 -6.0084 -5.6365 -0.2563 C 0 0 0 0 0 0 -6.4921 -6.9179 0.0933 C 0 0 0 0 0 0 -7.4582 -7.5578 -0.7016 C 0 0 0 0 0 0 -7.9541 -6.9117 -1.8456 C 0 0 0 0 0 0 -7.4757 -5.6366 -2.2024 C 0 0 0 0 0 0 -6.4783 -4.9826 -1.4293 C 0 0 0 0 0 0 -5.9100 -3.6281 -1.7295 C 0 0 0 0 0 0 -5.0860 -3.0661 -0.8999 N 0 0 0 0 0 0 -6.2481 -2.9054 -2.9960 C 0 0 0 0 0 0 -6.6831 -3.4451 -4.0139 O 0 0 0 0 0 0 -5.9798 -1.5855 -2.9097 O 0 0 0 0 0 0 -6.2464 -0.7448 -4.0278 C 0 0 0 0 0 0 -5.8732 0.7055 -3.7096 C 0 0 0 0 0 0 -6.2704 1.6001 -4.4540 O 0 0 0 0 0 0 -5.0982 0.9113 -2.6303 N 0 0 0 0 0 0 -4.5572 2.1288 -2.1215 C 0 0 0 0 0 0 -5.2496 3.3550 -2.2785 C 0 0 0 0 0 0 -4.7301 4.5502 -1.7505 C 0 0 0 0 0 0 -3.5173 4.5368 -1.0427 C 0 0 0 0 0 0 -2.8239 3.3258 -0.8670 C 0 0 0 0 0 0 -3.3233 2.1148 -1.4051 C 0 0 0 0 0 0 -2.5455 0.8435 -1.1790 C 0 0 0 0 0 0 -3.1132 -0.2284 -0.9734 O 0 0 0 0 0 0 -1.2160 0.9575 -1.2779 N 0 0 0 0 0 0 -0.2564 -0.1173 -1.0664 C 0 0 1 0 0 0 -0.6072 -0.7218 -0.2278 H 0 0 0 0 0 0 -0.1574 -1.0214 -2.3059 C 0 0 0 0 0 0 1.1041 0.4525 -0.6960 C 0 0 0 0 0 0 1.6974 1.4666 -1.4816 C 0 0 0 0 0 0 2.9563 1.9917 -1.1305 C 0 0 0 0 0 0 3.6302 1.5055 0.0060 C 0 0 0 0 0 0 3.0466 0.4915 0.7893 C 0 0 0 0 0 0 1.7880 -0.0347 0.4383 C 0 0 0 0 0 0 -1.5837 -2.5101 1.1810 H 0 0 0 0 0 0 -1.9733 -4.1576 0.6950 H 0 0 0 0 0 0 -2.1514 -2.8321 -0.4564 H 0 0 0 0 0 0 -3.9774 -1.8432 0.9792 H 0 0 0 0 0 0 -3.8082 -3.1431 2.1159 H 0 0 0 0 0 0 -6.1249 -7.4104 0.9834 H 0 0 0 0 0 0 -7.8254 -8.5364 -0.4266 H 0 0 0 0 0 0 -8.7076 -7.3933 -2.4523 H 0 0 0 0 0 0 -7.9105 -5.1884 -3.0808 H 0 0 0 0 0 0 -7.3047 -0.7869 -4.2922 H 0 0 0 0 0 0 -5.6722 -1.0695 -4.8972 H 0 0 0 0 0 0 -4.7888 0.0646 -2.1616 H 0 0 0 0 0 0 -6.1957 3.3974 -2.7983 H 0 0 0 0 0 0 -5.2719 5.4757 -1.8819 H 0 0 0 0 0 0 -3.1252 5.4538 -0.6262 H 0 0 0 0 0 0 -1.9053 3.3352 -0.2978 H 0 0 0 0 0 0 -0.8432 1.8738 -1.4666 H 0 0 0 0 0 0 0.5464 -1.8363 -2.1342 H 0 0 0 0 0 0 -1.1211 -1.4709 -2.5481 H 0 0 0 0 0 0 0.1834 -0.4693 -3.1819 H 0 0 0 0 0 0 1.1964 1.8383 -2.3636 H 0 0 0 0 0 0 3.4082 2.7647 -1.7354 H 0 0 0 0 0 0 4.5968 1.9072 0.2748 H 0 0 0 0 0 0 3.5656 0.1159 1.6595 H 0 0 0 0 0 0 1.3510 -0.8135 1.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 13 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03421496 > 30_S_29_33_32_31 > 43.8772 > 8.38653e-05 > 1 > 30_S_29_33_32_31 $$$$ ZINC03421499 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.7086 -5.3915 -2.6622 C 0 0 0 0 0 0 1.5139 -3.9718 -2.1110 C 0 0 0 0 0 0 2.3863 -3.7137 -0.9624 N 0 0 0 0 0 0 3.6255 -3.1831 -1.1300 C 0 0 0 0 0 0 4.1249 -2.9412 -2.2293 O 0 0 0 0 0 0 4.3702 -2.8796 0.1428 C 0 0 0 0 0 0 5.5999 -2.1852 0.0826 C 0 0 0 0 0 0 6.2875 -1.8474 1.2605 C 0 0 0 0 0 0 5.7425 -2.1987 2.5061 C 0 0 0 0 0 0 4.5210 -2.8957 2.5743 C 0 0 0 0 0 0 3.8194 -3.2691 1.3959 C 0 0 0 0 0 0 2.5107 -4.0023 1.3662 C 0 0 0 0 0 0 1.8696 -4.1412 0.2464 N 0 0 0 0 0 0 1.9383 -4.6390 2.5974 C 0 0 0 0 0 0 2.5397 -4.7699 3.6625 O 0 0 0 0 0 0 0.6812 -5.1157 2.3850 O 0 0 0 0 0 0 -0.0299 -5.8132 3.4118 C 0 0 0 0 0 0 0.5110 -7.2368 3.6304 C 0 0 0 0 0 0 0.3448 -7.7830 4.7194 O 0 0 0 0 0 0 1.1192 -7.8150 2.5805 N 0 0 0 0 0 0 1.8286 -9.0487 2.5155 C 0 0 0 0 0 0 1.4114 -10.1694 3.2737 C 0 0 0 0 0 0 2.0969 -11.3940 3.1838 C 0 0 0 0 0 0 3.2006 -11.5205 2.3238 C 0 0 0 0 0 0 3.6202 -10.4188 1.5561 C 0 0 0 0 0 0 2.9518 -9.1740 1.6443 C 0 0 0 0 0 0 3.4342 -8.0226 0.7987 C 0 0 0 0 0 0 2.6441 -7.2191 0.3048 O 0 0 0 0 0 0 4.7616 -7.8930 0.6968 N 0 0 0 0 0 0 5.4530 -6.7705 0.0772 C 0 0 2 0 0 0 4.9375 -5.8549 0.3730 H 0 0 0 0 0 0 5.4168 -6.8629 -1.4568 C 0 0 0 0 0 0 6.8821 -6.6925 0.5889 C 0 0 0 0 0 0 7.7369 -7.8146 0.5086 C 0 0 0 0 0 0 9.0579 -7.7365 0.9914 C 0 0 0 0 0 0 9.5315 -6.5371 1.5571 C 0 0 0 0 0 0 8.6844 -5.4154 1.6377 C 0 0 0 0 0 0 7.3643 -5.4937 1.1542 C 0 0 0 0 0 0 2.7281 -5.5375 -3.0191 H 0 0 0 0 0 0 1.5079 -6.1429 -1.8980 H 0 0 0 0 0 0 1.0349 -5.5794 -3.4978 H 0 0 0 0 0 0 0.4733 -3.8370 -1.8119 H 0 0 0 0 0 0 1.6864 -3.2394 -2.9022 H 0 0 0 0 0 0 6.0126 -1.8977 -0.8750 H 0 0 0 0 0 0 7.2243 -1.3107 1.2072 H 0 0 0 0 0 0 6.2593 -1.9288 3.4161 H 0 0 0 0 0 0 4.1489 -3.1129 3.5620 H 0 0 0 0 0 0 -0.0023 -5.2563 4.3503 H 0 0 0 0 0 0 -1.0775 -5.8851 3.1202 H 0 0 0 0 0 0 1.2273 -7.2152 1.7688 H 0 0 0 0 0 0 0.5551 -10.1074 3.9297 H 0 0 0 0 0 0 1.7669 -12.2384 3.7715 H 0 0 0 0 0 0 3.7197 -12.4655 2.2481 H 0 0 0 0 0 0 4.4581 -10.5437 0.8857 H 0 0 0 0 0 0 5.3297 -8.5474 1.2108 H 0 0 0 0 0 0 5.9089 -5.9996 -1.9063 H 0 0 0 0 0 0 5.9191 -7.7588 -1.8213 H 0 0 0 0 0 0 4.3926 -6.8797 -1.8293 H 0 0 0 0 0 0 7.3864 -8.7362 0.0674 H 0 0 0 0 0 0 9.7100 -8.5955 0.9254 H 0 0 0 0 0 0 10.5449 -6.4765 1.9271 H 0 0 0 0 0 0 9.0459 -4.4938 2.0705 H 0 0 0 0 0 0 6.7221 -4.6287 1.2229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 13 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 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 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03421499 > 30_R_29_33_32_31 > 38.8344 > 0.00010094 > 1 > 30_R_29_33_32_31 $$$$ ZINC03422129 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.3794 13.8148 3.5581 C 0 0 0 0 0 0 4.2726 13.4167 2.6037 C 0 0 0 0 0 0 3.8572 12.0743 2.5198 C 0 0 0 0 0 0 2.8299 11.7059 1.6311 C 0 0 0 0 0 0 2.2055 12.6760 0.8128 C 0 0 0 0 0 0 2.6255 14.0265 0.8982 C 0 0 0 0 0 0 3.6564 14.3882 1.7913 C 0 0 0 0 0 0 1.9821 15.1017 0.0393 C 0 0 0 0 0 0 0.9019 12.2384 -0.3208 S 0 0 0 0 0 0 0.7564 10.4884 -0.1769 C 0 0 0 0 0 0 -0.1319 9.9313 0.7608 C 0 0 0 0 0 0 -0.2444 8.5325 0.8800 C 0 0 0 0 0 0 0.5257 7.6796 0.0504 C 0 0 0 0 0 0 1.4159 8.2521 -0.8847 C 0 0 0 0 0 0 1.5285 9.6508 -1.0020 C 0 0 0 0 0 0 0.4824 6.2604 0.1191 N 0 0 0 0 0 0 -0.4181 5.4586 0.7120 C 0 0 0 0 0 0 -1.4607 5.8312 1.2448 O 0 0 0 0 0 0 -0.1177 3.9935 0.5981 C 0 0 0 0 0 0 1.2063 3.5032 0.7117 C 0 0 0 0 0 0 1.4648 2.1190 0.6307 C 0 0 0 0 0 0 0.4012 1.2132 0.4473 C 0 0 0 0 0 0 -0.9165 1.6983 0.3491 C 0 0 0 0 0 0 -1.1795 3.0789 0.4236 C 0 0 0 0 0 0 -2.2736 0.5483 0.1397 S 0 0 0 0 0 0 -3.3717 1.2399 -0.5501 O 0 0 0 0 0 0 -1.7524 -0.7309 -0.3606 O 0 0 0 0 0 0 -2.7818 0.2769 1.7499 N 0 0 1 0 0 0 -3.4388 1.3523 2.4844 C 0 0 0 0 0 0 -4.3474 0.7949 3.5589 C 0 0 0 0 0 0 -5.7229 0.6174 3.3023 C 0 0 0 0 0 0 -6.5638 0.0824 4.2977 C 0 0 0 0 0 0 -6.0308 -0.2817 5.5496 C 0 0 0 0 0 0 -4.6559 -0.1137 5.8051 C 0 0 0 0 0 0 -3.8146 0.4213 4.8100 C 0 0 0 0 0 0 6.3419 13.7963 3.0464 H 0 0 0 0 0 0 5.2147 14.8208 3.9450 H 0 0 0 0 0 0 5.4281 13.1328 4.4075 H 0 0 0 0 0 0 4.3228 11.3197 3.1369 H 0 0 0 0 0 0 2.5388 10.6686 1.6003 H 0 0 0 0 0 0 3.9771 15.4180 1.8547 H 0 0 0 0 0 0 0.9137 15.1647 0.2479 H 0 0 0 0 0 0 2.4194 16.0822 0.2272 H 0 0 0 0 0 0 2.1136 14.8719 -1.0183 H 0 0 0 0 0 0 -0.7242 10.5768 1.3928 H 0 0 0 0 0 0 -0.9272 8.1422 1.6196 H 0 0 0 0 0 0 2.0176 7.6269 -1.5279 H 0 0 0 0 0 0 2.2073 10.0835 -1.7224 H 0 0 0 0 0 0 1.2078 5.7711 -0.3782 H 0 0 0 0 0 0 2.0322 4.1802 0.8798 H 0 0 0 0 0 0 2.4765 1.7489 0.7192 H 0 0 0 0 0 0 0.5836 0.1494 0.3893 H 0 0 0 0 0 0 -2.1995 3.4303 0.3478 H 0 0 0 0 0 0 -3.2819 -0.6064 1.8289 H 0 0 0 0 0 0 -2.6864 2.0081 2.9244 H 0 0 0 0 0 0 -4.0285 1.9657 1.8010 H 0 0 0 0 0 0 -6.1372 0.8893 2.3414 H 0 0 0 0 0 0 -7.6177 -0.0504 4.1000 H 0 0 0 0 0 0 -6.6761 -0.6926 6.3126 H 0 0 0 0 0 0 -4.2462 -0.3976 6.7638 H 0 0 0 0 0 0 -2.7589 0.5417 5.0072 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 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 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 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 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 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 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 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03422129 > -12.5375 > 9.53146e-05 > 1 > 28_R_25_29_54 $$$$ ZINC03422980 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -12.8799 -4.6461 2.8983 C 0 0 0 0 0 0 -12.2676 -5.9038 2.7365 C 0 0 0 0 0 0 -10.8633 -6.0115 2.7490 C 0 0 0 0 0 0 -10.0658 -4.8600 2.9223 C 0 0 0 0 0 0 -10.6830 -3.6022 3.0879 C 0 0 0 0 0 0 -12.0872 -3.4957 3.0749 C 0 0 0 0 0 0 -8.5498 -4.9705 2.9258 C 0 0 0 0 0 0 -7.8662 -4.3840 1.6686 C 0 0 1 0 0 0 -8.1408 -3.3324 1.5683 H 0 0 0 0 0 0 -6.3311 -4.4777 1.7847 C 0 0 0 0 0 0 -5.8153 -5.1908 2.6434 O 0 0 0 0 0 0 -5.6431 -3.7753 0.8707 N 0 0 0 0 0 0 -4.2433 -3.6113 0.7032 C 0 0 0 0 0 0 -3.2868 -3.9123 1.7023 C 0 0 0 0 0 0 -1.9171 -3.6906 1.4615 C 0 0 0 0 0 0 -1.4921 -3.1657 0.2263 C 0 0 0 0 0 0 -2.4363 -2.8625 -0.7756 C 0 0 0 0 0 0 -3.8080 -3.0803 -0.5285 C 0 0 0 0 0 0 -1.9912 -2.3136 -2.0523 C 0 0 0 0 0 0 -1.2046 -1.2350 -2.1150 N 0 0 0 0 0 0 -1.0105 -0.9806 -3.4499 N 0 0 0 0 0 0 -1.6829 -1.9337 -4.0930 C 0 0 0 0 0 0 -2.3029 -2.8134 -3.2716 N 0 0 0 0 0 0 -3.1349 -3.9779 -3.5739 C 0 0 0 0 0 0 -2.7956 -4.6623 -4.9070 C 0 0 0 0 0 0 -3.3301 -3.9271 -6.1488 C 0 0 0 0 0 0 -3.0943 -2.4079 -6.1519 C 0 0 0 0 0 0 -1.7253 -2.0002 -5.5901 C 0 0 0 0 0 0 -8.3425 -5.1187 0.4970 N 0 0 0 0 0 0 -8.1843 -4.7444 -0.8179 C 0 0 0 0 0 0 -7.5895 -3.7423 -1.2155 O 0 0 0 0 0 0 -8.7732 -5.6591 -1.5879 O 0 0 0 0 0 0 -8.7193 -5.5424 -3.0036 C 0 0 0 0 0 0 -7.5214 -6.2419 -3.6302 C 0 0 0 0 0 0 -6.8510 -7.2890 -2.9589 C 0 0 0 0 0 0 -5.7654 -7.9448 -3.5714 C 0 0 0 0 0 0 -5.3521 -7.5672 -4.8630 C 0 0 0 0 0 0 -6.0203 -6.5285 -5.5391 C 0 0 0 0 0 0 -7.1001 -5.8662 -4.9228 C 0 0 0 0 0 0 -13.9571 -4.5640 2.8904 H 0 0 0 0 0 0 -12.8759 -6.7870 2.6056 H 0 0 0 0 0 0 -10.4042 -6.9821 2.6282 H 0 0 0 0 0 0 -10.0823 -2.7145 3.2248 H 0 0 0 0 0 0 -12.5565 -2.5308 3.2019 H 0 0 0 0 0 0 -8.2672 -6.0164 3.0601 H 0 0 0 0 0 0 -8.1827 -4.4549 3.8152 H 0 0 0 0 0 0 -6.2274 -3.3711 0.1464 H 0 0 0 0 0 0 -3.5800 -4.3018 2.6658 H 0 0 0 0 0 0 -1.1925 -3.9172 2.2301 H 0 0 0 0 0 0 -0.4414 -2.9866 0.0447 H 0 0 0 0 0 0 -4.5284 -2.8273 -1.2931 H 0 0 0 0 0 0 -3.0000 -4.7043 -2.7714 H 0 0 0 0 0 0 -4.1834 -3.6783 -3.5513 H 0 0 0 0 0 0 -1.7156 -4.7987 -4.9811 H 0 0 0 0 0 0 -3.2093 -5.6706 -4.9015 H 0 0 0 0 0 0 -2.8684 -4.3677 -7.0335 H 0 0 0 0 0 0 -4.4003 -4.1102 -6.2506 H 0 0 0 0 0 0 -3.1779 -2.0561 -7.1807 H 0 0 0 0 0 0 -3.8820 -1.8928 -5.5994 H 0 0 0 0 0 0 -1.4748 -1.0079 -5.9677 H 0 0 0 0 0 0 -0.9363 -2.6639 -5.9438 H 0 0 0 0 0 0 -8.8708 -5.9628 0.6491 H 0 0 0 0 0 0 -9.6224 -5.9967 -3.4110 H 0 0 0 0 0 0 -8.7380 -4.4953 -3.3110 H 0 0 0 0 0 0 -7.1666 -7.5989 -1.9731 H 0 0 0 0 0 0 -5.2552 -8.7438 -3.0524 H 0 0 0 0 0 0 -4.5238 -8.0758 -5.3354 H 0 0 0 0 0 0 -5.7057 -6.2421 -6.5323 H 0 0 0 0 0 0 -7.6111 -5.0730 -5.4496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 19 1 0 0 0 18 51 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 28 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 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 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC03422980 > 8_S_29_10_7_9 > -7.8717 > 7.7179e-05 > 1 > 8_S_29_10_7_9 $$$$ ZINC03431248 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.2290 3.7650 1.8005 C 0 0 0 0 0 0 1.3492 3.1181 1.2163 O 0 0 0 0 0 0 1.1564 1.8987 0.5998 C 0 0 0 0 0 0 -0.0930 1.2312 0.5574 C 0 0 0 0 0 0 -0.2297 -0.0189 -0.0817 C 0 0 0 0 0 0 0.8978 -0.5953 -0.7082 C 0 0 0 0 0 0 2.1429 0.0585 -0.6703 C 0 0 0 0 0 0 2.2833 1.3063 -0.0143 C 0 0 0 0 0 0 3.4727 2.0003 0.0643 O 0 0 0 0 0 0 4.6243 1.4623 -0.5718 C 0 0 0 0 0 0 5.8471 2.3502 -0.4139 C 0 0 0 0 0 0 7.1187 1.8534 -0.7705 C 0 0 0 0 0 0 8.2620 2.6665 -0.6409 C 0 0 0 0 0 0 8.1386 3.9831 -0.1565 C 0 0 0 0 0 0 6.8716 4.4860 0.1966 C 0 0 0 0 0 0 5.7286 3.6729 0.0667 C 0 0 0 0 0 0 -1.5719 -0.6940 -0.1156 C 0 0 0 0 0 0 -2.6054 -0.0300 -0.0533 O 0 0 0 0 0 0 -1.5190 -2.0355 -0.1217 N 0 0 0 0 0 0 -2.5596 -3.0108 -0.1602 C 0 0 0 0 0 0 -3.8701 -2.6827 -0.5901 C 0 0 0 0 0 0 -4.8765 -3.6626 -0.6500 C 0 0 0 0 0 0 -4.5874 -4.9900 -0.2960 C 0 0 0 0 0 0 -3.2898 -5.3349 0.1221 C 0 0 0 0 0 0 -2.2659 -4.3596 0.2067 C 0 0 0 0 0 0 -0.8874 -4.7875 0.6509 C 0 0 0 0 0 0 0.1301 -4.2621 0.1961 O 0 0 0 0 0 0 -0.8519 -5.7155 1.6119 N 0 0 0 0 0 0 0.3698 -6.2380 2.2012 C 0 0 0 0 0 0 0.0997 -7.4719 3.0423 C 0 0 0 0 0 0 0.6281 -7.5637 4.3570 C 0 0 0 0 0 0 0.3837 -8.7040 5.1566 C 0 0 0 0 0 0 -0.3927 -9.7356 4.6064 C 0 0 0 0 0 0 -0.9044 -9.6530 3.3285 C 0 0 0 0 0 0 -0.6764 -8.5334 2.5135 C 0 0 0 0 0 0 -1.6096 -10.7773 3.0468 O 0 0 0 0 0 0 -1.5234 -11.5817 4.1956 C 0 0 0 0 0 0 -0.7603 -10.9145 5.1682 O 0 0 0 0 0 0 0.5451 4.7196 2.2207 H 0 0 0 0 0 0 -0.5443 3.9715 1.0592 H 0 0 0 0 0 0 -0.1950 3.1724 2.6122 H 0 0 0 0 0 0 -0.9710 1.6611 1.0154 H 0 0 0 0 0 0 0.8223 -1.5399 -1.2285 H 0 0 0 0 0 0 2.9777 -0.4203 -1.1575 H 0 0 0 0 0 0 4.8564 0.4839 -0.1480 H 0 0 0 0 0 0 4.4369 1.3359 -1.6392 H 0 0 0 0 0 0 7.2194 0.8450 -1.1445 H 0 0 0 0 0 0 9.2335 2.2806 -0.9136 H 0 0 0 0 0 0 9.0147 4.6075 -0.0566 H 0 0 0 0 0 0 6.7736 5.4961 0.5672 H 0 0 0 0 0 0 4.7598 4.0683 0.3389 H 0 0 0 0 0 0 -0.5846 -2.4216 -0.0554 H 0 0 0 0 0 0 -4.1295 -1.6795 -0.8938 H 0 0 0 0 0 0 -5.8695 -3.3929 -0.9798 H 0 0 0 0 0 0 -5.3589 -5.7447 -0.3550 H 0 0 0 0 0 0 -3.0870 -6.3678 0.3659 H 0 0 0 0 0 0 -1.7274 -6.0510 1.9814 H 0 0 0 0 0 0 1.0816 -6.5008 1.4160 H 0 0 0 0 0 0 0.8371 -5.4577 2.8044 H 0 0 0 0 0 0 1.2234 -6.7573 4.7611 H 0 0 0 0 0 0 0.7796 -8.7837 6.1583 H 0 0 0 0 0 0 -1.0794 -8.4966 1.5122 H 0 0 0 0 0 0 -1.0460 -12.5295 3.9437 H 0 0 0 0 0 0 -2.5240 -11.7745 4.5844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 38 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03431248 > 32.3195 > 9.70918e-05 > 1 $$$$ ZINC03431819 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -5.8783 7.1846 2.6993 C 0 0 0 0 0 0 -4.7089 8.0737 2.2300 C 0 0 0 0 0 0 -3.5222 7.9640 3.2042 C 0 0 0 0 0 0 -4.2894 7.8378 0.7538 C 0 0 1 0 0 0 -3.4769 8.5338 0.5340 H 0 0 0 0 0 0 -3.7895 6.4184 0.4482 C 0 0 0 0 0 0 -4.5776 5.5172 0.1564 O 0 0 0 0 0 0 -2.4659 6.3177 0.4290 O 0 0 0 0 0 0 -1.8832 5.1274 -0.0854 C 0 0 0 0 0 0 -0.4105 5.3499 -0.4336 C 0 0 0 0 0 0 0.0861 6.4559 -0.2116 O 0 0 0 0 0 0 0.2906 4.2065 -1.0285 C 0 0 0 0 0 0 -0.2086 2.8986 -1.4211 C 0 0 0 0 0 0 -1.4570 2.2189 -1.3741 C 0 0 0 0 0 0 -1.6079 0.9079 -1.8696 C 0 0 0 0 0 0 -0.5133 0.2269 -2.4298 C 0 0 0 0 0 0 0.7373 0.8631 -2.4940 C 0 0 0 0 0 0 0.8770 2.1711 -1.9991 C 0 0 0 0 0 0 1.9637 3.0078 -1.9443 N 0 0 0 0 0 0 2.9007 2.7972 -2.2524 H 0 0 0 0 0 0 1.6289 4.2185 -1.3720 C 0 0 0 0 0 0 2.6814 5.2207 -1.2467 C 0 0 0 0 0 0 3.0507 5.7321 0.0153 C 0 0 0 0 0 0 4.0820 6.6850 0.1283 C 0 0 0 0 0 0 4.7589 7.1296 -1.0232 C 0 0 0 0 0 0 4.4028 6.6197 -2.2861 C 0 0 0 0 0 0 3.3704 5.6674 -2.3947 C 0 0 0 0 0 0 -5.3994 8.1651 -0.1380 N 0 0 1 0 0 0 -5.0565 8.8244 -1.6799 S 0 0 0 0 0 0 -6.1998 8.4740 -2.5325 O 0 0 0 0 0 0 -4.6609 10.2236 -1.4778 O 0 0 0 0 0 0 -3.6027 7.9601 -2.3121 C 0 0 0 0 0 0 -3.7075 6.9387 -3.1787 C 0 0 0 0 0 0 -2.5760 6.1675 -3.7144 C 0 0 0 0 0 0 -1.2450 6.6395 -3.6409 C 0 0 0 0 0 0 -0.1784 5.8462 -4.1048 C 0 0 0 0 0 0 -0.4284 4.5656 -4.6314 C 0 0 0 0 0 0 -1.7484 4.0828 -4.6987 C 0 0 0 0 0 0 -2.8156 4.8815 -4.2437 C 0 0 0 0 0 0 -5.6116 6.1274 2.7045 H 0 0 0 0 0 0 -6.1855 7.4482 3.7117 H 0 0 0 0 0 0 -6.7532 7.3039 2.0598 H 0 0 0 0 0 0 -5.0574 9.1065 2.2907 H 0 0 0 0 0 0 -2.7047 8.6213 2.9055 H 0 0 0 0 0 0 -3.8168 8.2519 4.2139 H 0 0 0 0 0 0 -3.1296 6.9480 3.2548 H 0 0 0 0 0 0 -2.4014 4.8338 -0.9992 H 0 0 0 0 0 0 -1.9762 4.3224 0.6440 H 0 0 0 0 0 0 -2.3333 2.6882 -0.9597 H 0 0 0 0 0 0 -2.5722 0.4203 -1.8200 H 0 0 0 0 0 0 -0.6340 -0.7791 -2.8079 H 0 0 0 0 0 0 1.5831 0.3469 -2.9225 H 0 0 0 0 0 0 2.5318 5.3983 0.9018 H 0 0 0 0 0 0 4.3496 7.0768 1.0988 H 0 0 0 0 0 0 5.5477 7.8631 -0.9376 H 0 0 0 0 0 0 4.9191 6.9613 -3.1714 H 0 0 0 0 0 0 3.0991 5.2831 -3.3670 H 0 0 0 0 0 0 -6.0234 7.3656 -0.2429 H 0 0 0 0 0 0 -2.6672 8.3342 -1.9260 H 0 0 0 0 0 0 -4.6944 6.6495 -3.5130 H 0 0 0 0 0 0 -1.0201 7.6135 -3.2319 H 0 0 0 0 0 0 0.8338 6.2184 -4.0412 H 0 0 0 0 0 0 0.3911 3.9502 -4.9736 H 0 0 0 0 0 0 -1.9416 3.0952 -5.0924 H 0 0 0 0 0 0 -3.8229 4.4929 -4.2918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 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 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 52 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 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03431819 > 4_S_28_6_2_5 > -48.8513 > 0.000109867 > 1 > 4_S_28_6_2_5 > 28_S_29_4_58 $$$$ ZINC03431823 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.4060 4.9555 7.1050 C 0 0 0 0 0 0 0.0113 4.8476 6.5073 C 0 0 0 0 0 0 0.3705 3.3570 6.3405 C 0 0 0 0 0 0 0.1351 5.6684 5.1916 C 0 0 2 0 0 0 -0.5668 5.2569 4.4634 H 0 0 0 0 0 0 1.5342 5.6177 4.5650 C 0 0 0 0 0 0 2.3664 6.4950 4.8070 O 0 0 0 0 0 0 1.7265 4.5636 3.7806 O 0 0 0 0 0 0 2.9764 4.4111 3.1259 C 0 0 0 0 0 0 3.1366 2.9790 2.6121 C 0 0 0 0 0 0 2.4238 2.0935 3.0878 O 0 0 0 0 0 0 4.1511 2.7823 1.5745 C 0 0 0 0 0 0 5.2774 3.6176 1.2009 C 0 0 0 0 0 0 5.8108 4.8636 1.6282 C 0 0 0 0 0 0 6.9600 5.4202 1.0307 C 0 0 0 0 0 0 7.6183 4.7465 -0.0132 C 0 0 0 0 0 0 7.1261 3.5075 -0.4572 C 0 0 0 0 0 0 5.9805 2.9601 0.1455 C 0 0 0 0 0 0 5.3049 1.7858 -0.0817 N 0 0 0 0 0 0 5.5277 1.0888 -0.7759 H 0 0 0 0 0 0 4.2189 1.6667 0.7636 C 0 0 0 0 0 0 3.3817 0.4781 0.6393 C 0 0 0 0 0 0 1.9994 0.5901 0.3779 C 0 0 0 0 0 0 1.2008 -0.5617 0.2372 C 0 0 0 0 0 0 1.7813 -1.8390 0.3518 C 0 0 0 0 0 0 3.1602 -1.9614 0.6077 C 0 0 0 0 0 0 3.9553 -0.8070 0.7484 C 0 0 0 0 0 0 -0.2142 7.0650 5.4485 N 0 0 2 0 0 0 -0.9479 7.8996 4.1565 S 0 0 0 0 0 0 0.1011 8.1430 3.1572 O 0 0 0 0 0 0 -2.1607 7.1554 3.7929 O 0 0 0 0 0 0 -1.4702 9.4848 4.8361 C 0 0 0 0 0 0 -0.9654 10.6404 4.3690 C 0 0 0 0 0 0 -1.3096 11.9927 4.8382 C 0 0 0 0 0 0 -2.2609 12.2209 5.8601 C 0 0 0 0 0 0 -2.5580 13.5321 6.2808 C 0 0 0 0 0 0 -1.9079 14.6292 5.6859 C 0 0 0 0 0 0 -0.9599 14.4126 4.6688 C 0 0 0 0 0 0 -0.6639 13.1012 4.2490 C 0 0 0 0 0 0 -2.1586 4.5897 6.4055 H 0 0 0 0 0 0 -1.4951 4.3746 8.0233 H 0 0 0 0 0 0 -1.6636 5.9849 7.3548 H 0 0 0 0 0 0 0.7069 5.2669 7.2365 H 0 0 0 0 0 0 1.4163 3.2129 6.0685 H 0 0 0 0 0 0 0.2116 2.8061 7.2680 H 0 0 0 0 0 0 -0.2391 2.8850 5.5687 H 0 0 0 0 0 0 3.7944 4.6187 3.8169 H 0 0 0 0 0 0 3.0370 5.1158 2.2960 H 0 0 0 0 0 0 5.3486 5.4193 2.4276 H 0 0 0 0 0 0 7.3404 6.3720 1.3764 H 0 0 0 0 0 0 8.4993 5.1780 -0.4684 H 0 0 0 0 0 0 7.6290 2.9820 -1.2549 H 0 0 0 0 0 0 1.5464 1.5668 0.2912 H 0 0 0 0 0 0 0.1423 -0.4631 0.0453 H 0 0 0 0 0 0 1.1686 -2.7229 0.2477 H 0 0 0 0 0 0 3.6073 -2.9404 0.7011 H 0 0 0 0 0 0 5.0111 -0.9082 0.9533 H 0 0 0 0 0 0 0.6694 7.5391 5.6432 H 0 0 0 0 0 0 -2.2035 9.4064 5.6222 H 0 0 0 0 0 0 -0.2372 10.5859 3.5719 H 0 0 0 0 0 0 -2.7771 11.4005 6.3342 H 0 0 0 0 0 0 -3.2871 13.6959 7.0611 H 0 0 0 0 0 0 -2.1364 15.6349 6.0084 H 0 0 0 0 0 0 -0.4591 15.2524 4.2091 H 0 0 0 0 0 0 0.0663 12.9515 3.4666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 12 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 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 52 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 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 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03431823 > 4_R_28_6_2_5 > -45.5886 > 9.83027e-05 > 1 > 4_R_28_6_2_5 > 28_R_29_4_58 $$$$ ZINC03432695 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.6583 11.8786 -0.8020 C 0 0 0 0 0 0 -0.7091 11.3319 -1.6864 C 0 0 0 0 0 0 0.5944 11.0500 -1.2349 C 0 0 0 0 0 0 0.9526 11.3135 0.1036 C 0 0 0 0 0 0 -0.0009 11.8597 0.9884 C 0 0 0 0 0 0 -1.3043 12.1415 0.5354 C 0 0 0 0 0 0 2.3571 11.0079 0.5834 C 0 0 0 0 0 0 3.3757 12.0472 0.0864 C 0 0 0 0 0 0 4.7143 11.7839 0.6015 N 0 0 0 0 0 0 5.5185 10.8026 0.1741 C 0 0 0 0 0 0 5.1887 9.9947 -0.6938 O 0 0 0 0 0 0 6.8390 10.6959 0.8924 C 0 0 0 0 0 0 7.5510 11.8818 1.1949 C 0 0 0 0 0 0 8.7881 11.8332 1.8629 C 0 0 0 0 0 0 9.3361 10.5927 2.2284 C 0 0 0 0 0 0 8.6505 9.4037 1.9226 C 0 0 0 0 0 0 7.3990 9.4369 1.2598 C 0 0 0 0 0 0 6.7214 8.2302 0.9214 N 0 0 0 0 0 0 6.6973 7.0583 1.5758 C 0 0 0 0 0 0 7.2944 6.8381 2.6281 O 0 0 0 0 0 0 5.8345 5.9531 0.9556 C 0 0 0 0 0 0 4.9183 6.4872 -0.0037 O 0 0 0 0 0 0 3.6662 6.8874 0.4141 C 0 0 0 0 0 0 3.3279 7.1762 1.7601 C 0 0 0 0 0 0 2.0198 7.5757 2.0960 C 0 0 0 0 0 0 1.0399 7.6848 1.0904 C 0 0 0 0 0 0 1.3615 7.4040 -0.2568 C 0 0 0 0 0 0 2.6771 7.0190 -0.5820 C 0 0 0 0 0 0 0.4149 7.4910 -1.2646 O 0 0 0 0 0 0 -0.9018 7.8364 -1.0410 C 0 0 0 0 0 0 -1.7292 7.8852 -1.9496 O 0 0 0 0 0 0 -1.2340 8.1464 0.3696 C 0 0 0 0 0 0 -0.3393 8.0809 1.3468 C 0 0 0 0 0 0 -0.9121 8.4740 2.6829 C 0 0 0 0 0 0 -2.3791 8.8534 2.3487 C 0 0 0 0 0 0 -2.5952 8.5818 0.8369 C 0 0 0 0 0 0 -2.6597 12.0884 -1.1492 H 0 0 0 0 0 0 -0.9840 11.1177 -2.7095 H 0 0 0 0 0 0 1.3148 10.6224 -1.9184 H 0 0 0 0 0 0 0.2595 12.0630 2.0169 H 0 0 0 0 0 0 -2.0349 12.5565 1.2145 H 0 0 0 0 0 0 2.6316 10.0149 0.2266 H 0 0 0 0 0 0 2.3663 10.9546 1.6726 H 0 0 0 0 0 0 3.0726 13.0448 0.4057 H 0 0 0 0 0 0 3.3991 12.0629 -1.0051 H 0 0 0 0 0 0 5.0575 12.3651 1.3501 H 0 0 0 0 0 0 7.1585 12.8448 0.9021 H 0 0 0 0 0 0 9.3220 12.7459 2.0867 H 0 0 0 0 0 0 10.2893 10.5481 2.7352 H 0 0 0 0 0 0 9.1073 8.4640 2.1981 H 0 0 0 0 0 0 6.0811 8.2876 0.1345 H 0 0 0 0 0 0 5.3329 5.3681 1.7278 H 0 0 0 0 0 0 6.5002 5.2635 0.4366 H 0 0 0 0 0 0 4.0554 7.1034 2.5547 H 0 0 0 0 0 0 1.7737 7.7919 3.1251 H 0 0 0 0 0 0 2.9291 6.8078 -1.6110 H 0 0 0 0 0 0 -0.8557 7.6384 3.3815 H 0 0 0 0 0 0 -0.3645 9.3205 3.0988 H 0 0 0 0 0 0 -3.0812 8.2782 2.9535 H 0 0 0 0 0 0 -2.5547 9.9075 2.5682 H 0 0 0 0 0 0 -3.3218 7.7877 0.6616 H 0 0 0 0 0 0 -2.9172 9.4742 0.2995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 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 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03432695 > 33.8008 > 0.000149722 > 1 $$$$ ZINC03433706 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.2691 6.9001 -1.9399 C 0 0 0 0 0 0 2.0645 6.5265 -0.7199 C 0 0 0 0 0 0 2.9533 7.2983 0.0862 C 0 0 0 0 0 0 3.4054 6.4477 1.0619 C 0 0 0 0 0 0 2.8095 5.2206 0.7988 N 0 0 0 0 0 0 1.9788 5.2867 -0.2678 N 0 0 0 0 0 0 2.9469 3.9910 1.4863 C 0 0 0 0 0 0 1.7977 3.2567 1.8498 C 0 0 0 0 0 0 1.9247 2.0317 2.5340 C 0 0 0 0 0 0 3.2027 1.5317 2.8513 C 0 0 0 0 0 0 4.3535 2.2536 2.4787 C 0 0 0 0 0 0 4.2262 3.4788 1.7946 C 0 0 0 0 0 0 4.3305 6.6745 2.2213 C 0 0 0 0 0 0 3.3341 8.7247 -0.0796 C 0 0 0 0 0 0 4.2094 9.2736 0.5898 O 0 0 0 0 0 0 2.6195 9.3570 -1.0310 O 0 0 0 0 0 0 2.9056 10.7069 -1.3974 C 0 0 0 0 0 0 4.2025 10.7784 -2.2160 C 0 0 0 0 0 0 4.1728 10.5130 -3.4165 O 0 0 0 0 0 0 5.3103 11.1172 -1.5367 N 0 0 0 0 0 0 6.6704 11.1092 -1.9611 C 0 0 0 0 0 0 7.0315 11.3537 -3.3085 C 0 0 0 0 0 0 8.3815 11.3370 -3.7039 C 0 0 0 0 0 0 9.3902 11.0864 -2.7578 C 0 0 0 0 0 0 9.0468 10.8557 -1.4130 C 0 0 0 0 0 0 7.6941 10.8647 -1.0005 C 0 0 0 0 0 0 7.3729 10.6324 0.4513 C 0 0 0 0 0 0 6.5552 11.3408 1.0374 O 0 0 0 0 0 0 7.9627 9.5590 0.9943 N 0 0 0 0 0 0 7.8303 9.1063 2.3762 C 0 0 1 0 0 0 6.7853 8.8112 2.4923 H 0 0 0 0 0 0 8.6987 7.8620 2.6023 C 0 0 0 0 0 0 8.1219 10.1772 3.4229 C 0 0 0 0 0 0 9.2757 10.9861 3.3216 C 0 0 0 0 0 0 9.5465 11.9640 4.2983 C 0 0 0 0 0 0 8.6672 12.1368 5.3843 C 0 0 0 0 0 0 7.5176 11.3311 5.4929 C 0 0 0 0 0 0 7.2468 10.3530 4.5161 C 0 0 0 0 0 0 0.5239 7.6590 -1.7034 H 0 0 0 0 0 0 1.9161 7.2962 -2.7226 H 0 0 0 0 0 0 0.7426 6.0401 -2.3549 H 0 0 0 0 0 0 0.8187 3.6391 1.5983 H 0 0 0 0 0 0 1.0407 1.4754 2.8099 H 0 0 0 0 0 0 3.2997 0.5901 3.3727 H 0 0 0 0 0 0 5.3338 1.8637 2.7112 H 0 0 0 0 0 0 5.1112 4.0198 1.4956 H 0 0 0 0 0 0 5.3693 6.5578 1.9141 H 0 0 0 0 0 0 4.2105 7.6771 2.6307 H 0 0 0 0 0 0 4.1323 5.9784 3.0360 H 0 0 0 0 0 0 2.0843 11.0797 -2.0096 H 0 0 0 0 0 0 2.9590 11.3532 -0.5190 H 0 0 0 0 0 0 5.1855 11.2233 -0.5340 H 0 0 0 0 0 0 6.2814 11.5610 -4.0577 H 0 0 0 0 0 0 8.6403 11.5227 -4.7362 H 0 0 0 0 0 0 10.4270 11.0825 -3.0627 H 0 0 0 0 0 0 9.8338 10.6892 -0.6916 H 0 0 0 0 0 0 8.5539 9.0206 0.3830 H 0 0 0 0 0 0 8.5426 7.4611 3.6045 H 0 0 0 0 0 0 8.4555 7.0709 1.8925 H 0 0 0 0 0 0 9.7601 8.0919 2.5037 H 0 0 0 0 0 0 9.9545 10.8602 2.4913 H 0 0 0 0 0 0 10.4272 12.5838 4.2132 H 0 0 0 0 0 0 8.8724 12.8893 6.1318 H 0 0 0 0 0 0 6.8403 11.4663 6.3237 H 0 0 0 0 0 0 6.3588 9.7446 4.6059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 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 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 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 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 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 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 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 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 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03433706 > 30_S_29_33_32_31 > -7.30899 > 8.17058e-05 > 1 > 30_S_29_33_32_31 $$$$ ZINC03448041 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.4767 -9.6010 -0.5714 C 0 0 0 0 0 0 -3.1667 -8.0973 -0.5470 C 0 0 0 0 0 0 -1.6770 -7.7578 -0.7651 C 0 0 1 0 0 0 -1.0945 -8.3668 -0.0730 H 0 0 0 0 0 0 -1.1993 -8.0860 -2.1892 C 0 0 0 0 0 0 -1.3987 -6.3000 -0.4276 C 0 0 0 0 0 0 -0.4871 -5.9603 0.5957 C 0 0 0 0 0 0 -0.2647 -4.6101 0.9339 C 0 0 0 0 0 0 -0.9508 -3.5821 0.2462 C 0 0 0 0 0 0 -1.8350 -3.9260 -0.8017 C 0 0 0 0 0 0 -2.0653 -5.2724 -1.1275 C 0 0 0 0 0 0 -0.7880 -2.2082 0.6156 N 0 0 0 0 0 0 0.4007 -1.6088 0.3242 C 0 0 0 0 0 0 1.4279 -2.2134 -0.0062 O 0 0 0 0 0 0 0.4411 -0.1118 0.4410 C 0 0 0 0 0 0 1.5989 0.6243 0.1052 C 0 0 0 0 0 0 1.5953 2.0293 0.2054 C 0 0 0 0 0 0 0.4349 2.6985 0.6398 C 0 0 0 0 0 0 -0.7189 1.9640 0.9762 C 0 0 0 0 0 0 -0.7203 0.5577 0.8784 C 0 0 0 0 0 0 -1.8682 -0.1505 1.2401 N 0 0 0 0 0 0 -1.8770 -1.4483 1.1397 C 0 0 0 0 0 0 -3.2607 -2.4897 1.7289 S 0 0 0 0 0 0 -4.6179 -1.2871 1.8267 C 0 0 0 0 0 0 -5.9763 -1.9716 1.7400 C 0 0 0 0 0 0 -6.7847 -1.8431 2.6609 O 0 0 0 0 0 0 -6.1846 -2.6602 0.6098 N 0 0 0 0 0 0 -7.2068 -3.5499 0.1926 C 0 0 0 0 0 0 -8.4099 -3.7221 0.9204 C 0 0 0 0 0 0 -9.3878 -4.6320 0.4787 C 0 0 0 0 0 0 -9.1744 -5.3794 -0.6923 C 0 0 0 0 0 0 -7.9840 -5.2101 -1.4240 C 0 0 0 0 0 0 -6.9883 -4.2972 -1.0065 C 0 0 0 0 0 0 -5.7316 -4.1609 -1.8508 C 0 0 0 0 0 0 -4.9131 -3.2416 -1.5972 O 0 0 0 0 0 0 -3.2833 -10.0330 -1.5528 H 0 0 0 0 0 0 -2.8802 -10.1408 0.1637 H 0 0 0 0 0 0 -4.5280 -9.7756 -0.3413 H 0 0 0 0 0 0 -3.4757 -7.7048 0.4230 H 0 0 0 0 0 0 -3.7859 -7.5795 -1.2826 H 0 0 0 0 0 0 -0.1469 -7.8301 -2.3131 H 0 0 0 0 0 0 -1.3081 -9.1451 -2.4178 H 0 0 0 0 0 0 -1.7647 -7.5252 -2.9347 H 0 0 0 0 0 0 0.0344 -6.7344 1.1377 H 0 0 0 0 0 0 0.4238 -4.3667 1.7294 H 0 0 0 0 0 0 -2.3855 -3.1676 -1.3428 H 0 0 0 0 0 0 -2.7852 -5.4985 -1.9045 H 0 0 0 0 0 0 2.4862 0.1095 -0.2361 H 0 0 0 0 0 0 2.4802 2.5912 -0.0556 H 0 0 0 0 0 0 0.4274 3.7758 0.7150 H 0 0 0 0 0 0 -1.6063 2.4817 1.3112 H 0 0 0 0 0 0 -4.5351 -0.7142 2.7498 H 0 0 0 0 0 0 -4.5470 -0.5839 0.9964 H 0 0 0 0 0 0 -5.4266 -2.6593 -0.0888 H 0 0 0 0 0 0 -8.6016 -3.1652 1.8238 H 0 0 0 0 0 0 -10.2995 -4.7567 1.0427 H 0 0 0 0 0 0 -9.9191 -6.0819 -1.0350 H 0 0 0 0 0 0 -7.8211 -5.7833 -2.3259 H 0 0 0 0 0 0 -5.5372 -4.9706 -2.7840 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 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 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 2 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 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03448041 > 3_R_6_2_5_4 > 29.1148 > 7.10936e-05 > 1 > 3_R_6_2_5_4 $$$$ ZINC03461217 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.2652 -1.2759 -3.2777 C 0 0 0 0 0 0 2.5844 -1.4437 -1.9138 C 0 0 0 0 0 0 1.4294 -0.4540 -1.7044 C 0 0 0 0 0 0 0.7518 -0.6258 -0.3392 C 0 0 0 0 0 0 -0.2988 0.3169 -0.2185 O 0 0 0 0 0 0 -1.0346 0.3444 0.9089 C 0 0 0 0 0 0 -0.8459 -0.4138 1.8615 O 0 0 0 0 0 0 -2.1007 1.3885 0.8835 C 0 0 0 0 0 0 -2.2845 2.2460 -0.2267 C 0 0 0 0 0 0 -3.3012 3.2209 -0.2178 C 0 0 0 0 0 0 -4.1582 3.3580 0.8942 C 0 0 0 0 0 0 -3.9726 2.5065 2.0091 C 0 0 0 0 0 0 -2.9552 1.5323 1.9989 C 0 0 0 0 0 0 -5.1492 4.3744 0.8235 N 0 0 0 0 0 0 -6.2033 4.6251 1.6220 C 0 0 0 0 0 0 -6.5116 3.9557 2.6046 O 0 0 0 0 0 0 -7.0752 5.8234 1.2370 C 0 0 0 0 0 0 -6.4027 6.6240 0.2680 O 0 0 0 0 0 0 -7.0249 7.6915 -0.2605 C 0 0 0 0 0 0 -8.1735 8.0111 0.0425 O 0 0 0 0 0 0 -6.1654 8.4130 -1.2524 C 0 0 0 0 0 0 -4.7541 8.3030 -1.1532 C 0 0 0 0 0 0 -3.9063 8.9902 -2.0423 C 0 0 0 0 0 0 -4.4548 9.8060 -3.0459 C 0 0 0 0 0 0 -5.8510 9.9252 -3.1618 C 0 0 0 0 0 0 -6.7110 9.2307 -2.2842 C 0 0 0 0 0 0 -8.1438 9.3892 -2.5040 C 0 0 0 0 0 0 -8.8037 10.5361 -2.3065 N 0 0 0 0 0 0 -10.1482 10.3588 -2.6102 C 0 0 0 0 0 0 -11.1687 11.3274 -2.5027 C 0 0 0 0 0 0 -12.5013 11.0303 -2.8506 C 0 0 0 0 0 0 -12.8372 9.7464 -3.3208 C 0 0 0 0 0 0 -11.8408 8.7592 -3.4424 C 0 0 0 0 0 0 -10.5132 9.0662 -3.0905 C 0 0 0 0 0 0 -9.0872 8.0360 -3.1493 S 0 0 0 0 0 0 3.6850 -0.2758 -3.3906 H 0 0 0 0 0 0 4.0796 -1.9913 -3.3966 H 0 0 0 0 0 0 2.5612 -1.4381 -4.0946 H 0 0 0 0 0 0 3.3253 -1.3139 -1.1236 H 0 0 0 0 0 0 2.2123 -2.4651 -1.8209 H 0 0 0 0 0 0 0.6875 -0.5850 -2.4933 H 0 0 0 0 0 0 1.8016 0.5673 -1.7954 H 0 0 0 0 0 0 1.4753 -0.4764 0.4638 H 0 0 0 0 0 0 0.3535 -1.6367 -0.2390 H 0 0 0 0 0 0 -1.6489 2.1662 -1.0969 H 0 0 0 0 0 0 -3.4165 3.8603 -1.0809 H 0 0 0 0 0 0 -4.5916 2.5796 2.8904 H 0 0 0 0 0 0 -2.8333 0.8914 2.8613 H 0 0 0 0 0 0 -5.0787 5.0129 0.0459 H 0 0 0 0 0 0 -8.0229 5.4512 0.8433 H 0 0 0 0 0 0 -7.2917 6.4107 2.1312 H 0 0 0 0 0 0 -4.2990 7.7062 -0.3759 H 0 0 0 0 0 0 -2.8334 8.9019 -1.9459 H 0 0 0 0 0 0 -3.8077 10.3429 -3.7245 H 0 0 0 0 0 0 -6.2731 10.5538 -3.9333 H 0 0 0 0 0 0 -10.9074 12.3097 -2.1416 H 0 0 0 0 0 0 -13.2655 11.7891 -2.7560 H 0 0 0 0 0 0 -13.8614 9.5200 -3.5867 H 0 0 0 0 0 0 -12.0862 7.7705 -3.8010 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 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 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 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 M END > ZINC03461217 > 1.80877 > 6.13095e-05 > 1 $$$$ ZINC03469800 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.8988 -0.8731 -2.1065 C 0 0 0 0 0 0 0.3163 0.4591 -1.7371 C 0 0 0 0 0 0 -1.0029 0.7674 -1.2952 C 0 0 0 0 0 0 -0.9601 2.1204 -1.1003 C 0 0 0 0 0 0 0.2698 2.6049 -1.4034 O 0 0 0 0 0 0 1.0765 1.5382 -1.8074 N 0 0 0 0 0 0 -1.9693 3.1143 -0.6384 C 0 0 0 0 0 0 -2.1529 -0.1732 -1.0638 C 0 0 0 0 0 0 -2.1299 -1.2511 -1.9896 O 0 0 0 0 0 0 -3.1000 -2.2247 -1.8965 C 0 0 0 0 0 0 -4.1561 -2.2163 -0.9525 C 0 0 0 0 0 0 -5.1002 -3.2600 -0.9348 C 0 0 0 0 0 0 -5.0042 -4.3196 -1.8561 C 0 0 0 0 0 0 -3.9575 -4.3433 -2.8085 C 0 0 0 0 0 0 -3.0151 -3.2908 -2.8132 C 0 0 0 0 0 0 -3.8188 -5.4436 -3.8033 C 0 0 0 0 0 0 -2.8752 -5.5397 -4.5872 O 0 0 0 0 0 0 -4.8500 -6.3111 -3.7629 O 0 0 0 0 0 0 -4.9110 -7.4320 -4.6492 C 0 0 1 0 0 0 -4.4376 -7.2073 -5.6073 H 0 0 0 0 0 0 -4.2045 -8.6379 -4.0017 C 0 0 0 0 0 0 -6.3839 -7.7411 -4.9697 C 0 0 0 0 0 0 -6.6780 -8.8211 -5.4775 O 0 0 0 0 0 0 -7.2706 -6.7712 -4.6798 N 0 0 0 0 0 0 -8.6807 -6.7299 -4.8513 C 0 0 0 0 0 0 -9.3081 -5.4749 -4.6971 C 0 0 0 0 0 0 -10.7035 -5.3498 -4.8384 C 0 0 0 0 0 0 -11.4907 -6.4779 -5.1342 C 0 0 0 0 0 0 -10.8731 -7.7381 -5.2731 C 0 0 0 0 0 0 -9.4777 -7.8661 -5.1335 C 0 0 0 0 0 0 -12.8486 -6.3327 -5.2592 O 0 0 0 0 0 0 -13.4346 -6.7727 -6.4185 C 0 0 0 0 0 0 -13.0289 -6.2748 -7.6758 C 0 0 0 0 0 0 -13.6487 -6.7366 -8.8536 C 0 0 0 0 0 0 -14.6799 -7.6933 -8.7784 C 0 0 0 0 0 0 -15.0923 -8.1859 -7.5248 C 0 0 0 0 0 0 -14.4716 -7.7239 -6.3475 C 0 0 0 0 0 0 0.5331 -1.1969 -3.0806 H 0 0 0 0 0 0 1.9874 -0.8364 -2.1534 H 0 0 0 0 0 0 0.6229 -1.6348 -1.3779 H 0 0 0 0 0 0 -2.4116 2.8048 0.3080 H 0 0 0 0 0 0 -1.5130 4.0937 -0.4930 H 0 0 0 0 0 0 -2.7678 3.2201 -1.3723 H 0 0 0 0 0 0 -2.1076 -0.5689 -0.0482 H 0 0 0 0 0 0 -3.1010 0.3580 -1.1600 H 0 0 0 0 0 0 -4.2649 -1.4230 -0.2292 H 0 0 0 0 0 0 -5.9000 -3.2486 -0.2082 H 0 0 0 0 0 0 -5.7379 -5.1118 -1.8132 H 0 0 0 0 0 0 -2.2082 -3.2937 -3.5330 H 0 0 0 0 0 0 -4.2349 -9.5099 -4.6564 H 0 0 0 0 0 0 -3.1557 -8.4195 -3.8018 H 0 0 0 0 0 0 -4.6769 -8.9150 -3.0589 H 0 0 0 0 0 0 -6.8429 -5.9425 -4.2965 H 0 0 0 0 0 0 -8.7266 -4.5928 -4.4730 H 0 0 0 0 0 0 -11.1756 -4.3855 -4.7215 H 0 0 0 0 0 0 -11.4710 -8.6115 -5.4887 H 0 0 0 0 0 0 -9.0481 -8.8502 -5.2413 H 0 0 0 0 0 0 -12.2392 -5.5403 -7.7359 H 0 0 0 0 0 0 -13.3327 -6.3563 -9.8140 H 0 0 0 0 0 0 -15.1556 -8.0476 -9.6817 H 0 0 0 0 0 0 -15.8850 -8.9174 -7.4652 H 0 0 0 0 0 0 -14.7883 -8.0998 -5.3857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 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 21 1 0 0 0 19 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03469800 > 19_S_18_22_21_20 > -8.45675 > 6.64493e-05 > 1 > 19_S_18_22_21_20 $$$$ ZINC03469806 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.4813 -4.3779 -4.5401 C 0 0 0 0 0 0 4.7012 -3.0974 -4.5109 C 0 0 0 0 0 0 3.3338 -2.8955 -4.1686 C 0 0 0 0 0 0 3.1716 -1.5436 -4.3098 C 0 0 0 0 0 0 4.3330 -0.9690 -4.7131 O 0 0 0 0 0 0 5.3020 -1.9679 -4.8385 N 0 0 0 0 0 0 2.0136 -0.6262 -4.1126 C 0 0 0 0 0 0 2.3389 -3.9361 -3.7324 C 0 0 0 0 0 0 1.0031 -3.4744 -3.8846 O 0 0 0 0 0 0 -0.0311 -4.3039 -3.5105 C 0 0 0 0 0 0 0.1369 -5.6133 -2.9972 C 0 0 0 0 0 0 -0.9848 -6.3851 -2.6407 C 0 0 0 0 0 0 -2.2830 -5.8629 -2.7930 C 0 0 0 0 0 0 -2.4704 -4.5576 -3.3069 C 0 0 0 0 0 0 -1.3355 -3.7930 -3.6580 C 0 0 0 0 0 0 -3.8257 -3.9661 -3.4872 C 0 0 0 0 0 0 -4.0212 -2.8074 -3.8529 O 0 0 0 0 0 0 -4.8135 -4.8451 -3.2244 O 0 0 0 0 0 0 -6.1890 -4.4744 -3.3519 C 0 0 2 0 0 0 -6.3291 -3.7316 -4.1401 H 0 0 0 0 0 0 -6.6924 -3.8996 -2.0144 C 0 0 0 0 0 0 -7.0048 -5.7055 -3.7840 C 0 0 0 0 0 0 -8.2297 -5.6838 -3.6844 O 0 0 0 0 0 0 -6.3002 -6.7430 -4.2720 N 0 0 0 0 0 0 -6.7350 -8.0062 -4.7565 C 0 0 0 0 0 0 -5.7848 -8.7888 -5.4473 C 0 0 0 0 0 0 -6.1310 -10.0581 -5.9488 C 0 0 0 0 0 0 -7.4315 -10.5629 -5.7654 C 0 0 0 0 0 0 -8.3816 -9.7941 -5.0618 C 0 0 0 0 0 0 -8.0385 -8.5238 -4.5600 C 0 0 0 0 0 0 -7.7429 -11.8051 -6.2559 O 0 0 0 0 0 0 -8.8211 -11.9083 -7.0972 C 0 0 0 0 0 0 -8.8874 -11.1612 -8.2933 C 0 0 0 0 0 0 -10.0019 -11.2871 -9.1458 C 0 0 0 0 0 0 -11.0511 -12.1645 -8.8086 C 0 0 0 0 0 0 -10.9839 -12.9173 -7.6199 C 0 0 0 0 0 0 -9.8692 -12.7903 -6.7677 C 0 0 0 0 0 0 5.2201 -4.9702 -5.4166 H 0 0 0 0 0 0 6.5549 -4.1899 -4.5747 H 0 0 0 0 0 0 5.2804 -4.9791 -3.6541 H 0 0 0 0 0 0 1.5559 -0.7882 -3.1371 H 0 0 0 0 0 0 2.3248 0.4167 -4.1726 H 0 0 0 0 0 0 1.2547 -0.7989 -4.8752 H 0 0 0 0 0 0 2.4690 -4.8470 -4.3185 H 0 0 0 0 0 0 2.5124 -4.1983 -2.6878 H 0 0 0 0 0 0 1.1146 -6.0501 -2.8644 H 0 0 0 0 0 0 -0.8478 -7.3813 -2.2451 H 0 0 0 0 0 0 -3.1250 -6.4748 -2.5026 H 0 0 0 0 0 0 -1.4602 -2.7931 -4.0504 H 0 0 0 0 0 0 -6.1268 -3.0129 -1.7287 H 0 0 0 0 0 0 -7.7412 -3.6074 -2.0813 H 0 0 0 0 0 0 -6.6028 -4.6302 -1.2100 H 0 0 0 0 0 0 -5.3077 -6.5687 -4.3071 H 0 0 0 0 0 0 -4.7806 -8.4233 -5.6044 H 0 0 0 0 0 0 -5.3988 -10.6495 -6.4785 H 0 0 0 0 0 0 -9.3790 -10.1787 -4.9062 H 0 0 0 0 0 0 -8.7948 -7.9729 -4.0221 H 0 0 0 0 0 0 -8.0836 -10.4886 -8.5545 H 0 0 0 0 0 0 -10.0509 -10.7106 -10.0581 H 0 0 0 0 0 0 -11.9060 -12.2614 -9.4625 H 0 0 0 0 0 0 -11.7863 -13.5928 -7.3614 H 0 0 0 0 0 0 -9.8160 -13.3684 -5.8569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 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 21 1 0 0 0 19 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03469806 > 19_R_18_22_21_20 > -8.68716 > 8.32191e-05 > 1 > 19_R_18_22_21_20 $$$$ ZINC03582007 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.5040 4.0953 13.4363 C 0 0 0 0 0 0 -6.1746 4.2910 12.2134 C 0 0 0 0 0 0 -5.5522 3.9316 11.0017 C 0 0 0 0 0 0 -4.2546 3.3740 11.0068 C 0 0 0 0 0 0 -3.5878 3.1804 12.2347 C 0 0 0 0 0 0 -4.2098 3.5397 13.4468 C 0 0 0 0 0 0 -3.5638 2.9788 9.7117 C 0 0 0 0 0 0 -4.3610 3.2345 8.5621 O 0 0 0 0 0 0 -3.8413 2.9171 7.3235 C 0 0 0 0 0 0 -4.6049 3.1586 6.1789 C 0 0 0 0 0 0 -4.0046 2.8070 4.9442 C 0 0 0 0 0 0 -2.7671 2.2730 4.9189 N 0 0 0 0 0 0 -2.1289 2.0850 6.0586 C 0 0 0 0 0 0 -2.6078 2.3822 7.2630 N 0 0 0 0 0 0 -0.7757 1.4967 5.9730 C 0 0 0 0 0 0 -0.0226 1.0905 4.8857 C 0 0 0 0 0 0 1.2651 0.5626 5.2259 C 0 0 0 0 0 0 1.4910 0.5679 6.5765 C 0 0 0 0 0 0 0.1293 1.2197 7.4516 S 0 0 0 0 0 0 -0.5102 1.1992 3.5552 N 0 0 0 0 0 0 0.0951 0.8488 2.3653 C 0 0 0 0 0 0 1.2136 0.3557 2.2036 O 0 0 0 0 0 0 -0.7477 1.1364 1.3791 O 0 0 0 0 0 0 -0.3790 0.8761 0.0366 C 0 0 0 0 0 0 -1.4517 1.2609 -0.9706 C 0 0 0 0 0 0 -2.6820 1.8211 -0.5594 C 0 0 0 0 0 0 -3.6582 2.1686 -1.5118 C 0 0 0 0 0 0 -3.4137 1.9595 -2.8826 C 0 0 0 0 0 0 -2.1894 1.4015 -3.2997 C 0 0 0 0 0 0 -1.2120 1.0537 -2.3456 C 0 0 0 0 0 0 -4.7183 3.0134 3.6200 C 0 0 0 0 0 0 -5.8736 3.5114 3.6362 O 0 0 0 0 0 0 -5.8618 3.7049 6.2554 O 0 0 0 0 0 0 -5.9828 4.3716 14.3642 H 0 0 0 0 0 0 -7.1672 4.7167 12.1991 H 0 0 0 0 0 0 -6.0755 4.0858 10.0676 H 0 0 0 0 0 0 -2.5951 2.7543 12.2446 H 0 0 0 0 0 0 -3.6937 3.3888 14.3834 H 0 0 0 0 0 0 -3.3209 1.9162 9.7649 H 0 0 0 0 0 0 -2.6260 3.5326 9.6423 H 0 0 0 0 0 0 1.9759 0.2018 4.4977 H 0 0 0 0 0 0 2.3669 0.2316 7.1090 H 0 0 0 0 0 0 -1.4469 1.5945 3.4570 H 0 0 0 0 0 0 -0.1590 -0.1861 -0.0778 H 0 0 0 0 0 0 0.5336 1.4248 -0.1999 H 0 0 0 0 0 0 -2.8957 1.9924 0.4885 H 0 0 0 0 0 0 -4.5924 2.5959 -1.1737 H 0 0 0 0 0 0 -4.1667 2.2283 -3.6085 H 0 0 0 0 0 0 -2.0009 1.2408 -4.3507 H 0 0 0 0 0 0 -0.2748 0.6262 -2.6693 H 0 0 0 0 0 0 -6.1753 3.7702 5.3391 H 0 0 0 0 0 0 -4.1516 2.6886 2.5493 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 31 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 2 0 0 0 16 17 1 0 0 0 16 20 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 20 21 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 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 33 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03582007 > -25.9327 > 0.000118657 > 1 $$$$ ZINC03586396 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 7.8788 0.6860 7.9981 C 0 0 0 0 0 0 7.9713 0.6714 6.4865 C 0 0 0 0 0 0 6.9993 1.3350 5.7116 C 0 0 0 0 0 0 7.0813 1.3181 4.3062 C 0 0 0 0 0 0 8.1394 0.6399 3.6602 C 0 0 0 0 0 0 9.1028 -0.0336 4.4413 C 0 0 0 0 0 0 9.0216 -0.0164 5.8469 C 0 0 0 0 0 0 8.2579 0.6049 2.1385 C 0 0 0 0 0 0 7.8131 1.8332 1.4437 N 0 0 0 0 0 0 8.6821 2.9746 1.4319 C 0 0 0 0 0 0 9.9226 2.9996 2.1206 C 0 0 0 0 0 0 10.7409 4.1449 2.0844 C 0 0 0 0 0 0 10.3322 5.2816 1.3646 C 0 0 0 0 0 0 9.0999 5.2707 0.6872 C 0 0 0 0 0 0 8.2802 4.1266 0.7242 C 0 0 0 0 0 0 7.0857 4.1573 0.0614 O 0 0 0 0 0 0 6.2510 3.0673 0.0973 C 0 0 0 0 0 0 5.1108 3.2098 -0.6202 C 0 0 0 0 0 0 4.0307 2.2545 -0.9241 C 0 0 0 0 0 0 4.2932 0.9877 -1.4888 C 0 0 0 0 0 0 3.2359 0.1098 -1.7978 C 0 0 0 0 0 0 1.8970 0.4905 -1.5665 C 0 0 0 0 0 0 1.6342 1.7578 -0.9956 C 0 0 0 0 0 0 2.6938 2.6343 -0.6881 C 0 0 0 0 0 0 0.7842 -0.4647 -1.8906 C 0 0 0 0 0 0 0.9484 -1.6815 -1.8484 O 0 0 0 0 0 0 -0.3589 0.1005 -2.2942 N 0 0 0 0 0 0 -1.5398 -0.6540 -2.6919 C 0 0 0 0 0 0 -2.7134 0.2842 -3.0063 C 0 0 0 0 0 0 -3.9558 -0.4787 -3.4240 C 0 0 0 0 0 0 -4.2154 -0.7180 -4.7862 C 0 0 0 0 0 0 -5.3672 -1.4276 -5.1705 C 0 0 0 0 0 0 -6.2767 -1.9105 -4.1966 C 0 0 0 0 0 0 -6.0174 -1.6751 -2.8262 C 0 0 0 0 0 0 -4.8540 -0.9575 -2.4494 C 0 0 0 0 0 0 -6.9348 -2.1696 -1.9218 O 0 0 0 0 0 0 -6.6816 -1.9983 -0.5360 C 0 0 0 0 0 0 -7.4240 -2.6122 -4.5057 O 0 0 0 0 0 0 -7.7050 -2.8845 -5.8697 C 0 0 0 0 0 0 6.5696 1.8583 0.8842 C 0 0 0 0 0 0 5.7781 0.9315 1.0643 O 0 0 0 0 0 0 7.2752 -0.1529 8.3452 H 0 0 0 0 0 0 8.8680 0.6090 8.4503 H 0 0 0 0 0 0 7.4192 1.6098 8.3506 H 0 0 0 0 0 0 6.1827 1.8559 6.1903 H 0 0 0 0 0 0 6.3173 1.8237 3.7346 H 0 0 0 0 0 0 9.9122 -0.5685 3.9661 H 0 0 0 0 0 0 9.7671 -0.5367 6.4308 H 0 0 0 0 0 0 7.7160 -0.2783 1.7955 H 0 0 0 0 0 0 9.2865 0.3891 1.8505 H 0 0 0 0 0 0 10.2687 2.1586 2.7017 H 0 0 0 0 0 0 11.6818 4.1521 2.6161 H 0 0 0 0 0 0 10.9582 6.1618 1.3375 H 0 0 0 0 0 0 8.7775 6.1435 0.1385 H 0 0 0 0 0 0 4.9987 4.1522 -1.1353 H 0 0 0 0 0 0 5.3103 0.6776 -1.6782 H 0 0 0 0 0 0 3.4536 -0.8641 -2.2137 H 0 0 0 0 0 0 0.6227 2.0648 -0.7751 H 0 0 0 0 0 0 2.4777 3.5998 -0.2540 H 0 0 0 0 0 0 -0.3783 1.1051 -2.3541 H 0 0 0 0 0 0 -1.2988 -1.2636 -3.5649 H 0 0 0 0 0 0 -1.8144 -1.3448 -1.8921 H 0 0 0 0 0 0 -2.9526 0.8949 -2.1344 H 0 0 0 0 0 0 -2.4391 0.9781 -3.8023 H 0 0 0 0 0 0 -3.5333 -0.3609 -5.5445 H 0 0 0 0 0 0 -5.5310 -1.5899 -6.2242 H 0 0 0 0 0 0 -4.6311 -0.7646 -1.4118 H 0 0 0 0 0 0 -5.7464 -2.4749 -0.2392 H 0 0 0 0 0 0 -6.6546 -0.9426 -0.2634 H 0 0 0 0 0 0 -7.4841 -2.4649 0.0351 H 0 0 0 0 0 0 -8.6346 -3.4495 -5.9381 H 0 0 0 0 0 0 -7.8361 -1.9647 -6.4411 H 0 0 0 0 0 0 -6.9190 -3.4875 -6.3263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 40 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 1 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 55 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 39 71 1 0 0 0 39 72 1 0 0 0 39 73 1 0 0 0 40 41 2 0 0 0 M END > ZINC03586396 > 48.3893 > 7.6623e-05 > 1 $$$$ ZINC03618166 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.5914 -2.0246 -3.1226 C 0 0 0 0 0 0 -3.9571 -1.2257 -4.0937 C 0 0 0 0 0 0 -2.8137 -0.4762 -3.7540 C 0 0 0 0 0 0 -2.3011 -0.5240 -2.4406 C 0 0 0 0 0 0 -1.1569 0.2235 -2.0942 C 0 0 0 0 0 0 -0.6347 0.1774 -0.7834 C 0 0 0 0 0 0 -1.2836 -0.6236 0.1877 C 0 0 0 0 0 0 -2.4266 -1.3718 -0.1538 C 0 0 0 0 0 0 -2.9394 -1.3272 -1.4649 C 0 0 0 0 0 0 -4.0837 -2.0756 -1.8096 C 0 0 0 0 0 0 0.5162 0.9703 -0.5200 N 0 0 0 0 0 0 1.3330 0.9983 0.5473 C 0 0 0 0 0 0 1.2124 0.2912 1.5442 O 0 0 0 0 0 0 2.4997 1.9888 0.4852 C 0 0 0 0 0 0 2.5858 2.9887 -1.0430 S 0 0 0 0 0 0 3.9893 4.0774 -0.6683 C 0 0 0 0 0 0 5.3332 3.3409 -0.7612 C 0 0 0 0 0 0 6.5300 4.2745 -0.5307 C 0 0 0 0 0 0 8.1083 3.3777 -0.5405 S 0 0 0 0 0 0 8.3118 3.0450 -2.3267 C 0 0 0 0 0 0 9.6260 2.3598 -2.7133 C 0 0 0 0 0 0 9.8316 2.1040 -3.8967 O 0 0 0 0 0 0 10.4704 2.0770 -1.7062 N 0 0 0 0 0 0 11.7465 1.4491 -1.7179 C 0 0 0 0 0 0 12.4882 1.1844 -2.8949 C 0 0 0 0 0 0 13.7515 0.5672 -2.8175 C 0 0 0 0 0 0 14.2928 0.2106 -1.5670 C 0 0 0 0 0 0 15.5575 -0.4078 -1.4868 C 0 0 0 0 0 0 16.0927 -0.7600 -0.2323 C 0 0 0 0 0 0 15.3656 -0.4949 0.9445 C 0 0 0 0 0 0 14.1019 0.1229 0.8693 C 0 0 0 0 0 0 13.5612 0.4774 -0.3845 C 0 0 0 0 0 0 12.2967 1.0956 -0.4667 C 0 0 0 0 0 0 -5.4681 -2.5993 -3.3842 H 0 0 0 0 0 0 -4.3475 -1.1879 -5.1003 H 0 0 0 0 0 0 -2.3341 0.1331 -4.5060 H 0 0 0 0 0 0 -0.6772 0.8330 -2.8458 H 0 0 0 0 0 0 -0.9300 -0.6802 1.2057 H 0 0 0 0 0 0 -2.9069 -1.9784 0.5997 H 0 0 0 0 0 0 -4.5758 -2.6907 -1.0704 H 0 0 0 0 0 0 0.8020 1.6047 -1.2532 H 0 0 0 0 0 0 2.4223 2.6563 1.3437 H 0 0 0 0 0 0 3.4241 1.4241 0.6027 H 0 0 0 0 0 0 3.9731 4.8988 -1.3859 H 0 0 0 0 0 0 3.8525 4.5195 0.3194 H 0 0 0 0 0 0 5.3664 2.5349 -0.0285 H 0 0 0 0 0 0 5.4123 2.8705 -1.7411 H 0 0 0 0 0 0 6.5580 5.0673 -1.2794 H 0 0 0 0 0 0 6.4310 4.7617 0.4402 H 0 0 0 0 0 0 7.4924 2.4169 -2.6751 H 0 0 0 0 0 0 8.2475 3.9858 -2.8739 H 0 0 0 0 0 0 10.1060 2.3370 -0.8001 H 0 0 0 0 0 0 12.1156 1.4485 -3.8726 H 0 0 0 0 0 0 14.3016 0.3715 -3.7261 H 0 0 0 0 0 0 16.1212 -0.6145 -2.3848 H 0 0 0 0 0 0 17.0617 -1.2341 -0.1735 H 0 0 0 0 0 0 15.7774 -0.7659 1.9059 H 0 0 0 0 0 0 13.5518 0.3216 1.7775 H 0 0 0 0 0 0 11.7466 1.2946 0.4412 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 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 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 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 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 33 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 M END > ZINC03618166 > 14.4057 > 0.000109047 > 1 $$$$ ZINC03639878 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -8.1244 3.7075 -2.9840 C 0 0 0 0 0 0 -8.0456 2.4720 -3.6556 C 0 0 0 0 0 0 -6.9256 1.6380 -3.4680 C 0 0 0 0 0 0 -5.8766 2.0375 -2.6131 C 0 0 0 0 0 0 -5.9643 3.2727 -1.9360 C 0 0 0 0 0 0 -7.0839 4.1072 -2.1231 C 0 0 0 0 0 0 -4.6829 1.1229 -2.4007 C 0 0 0 0 0 0 -3.5110 1.8422 -2.0357 O 0 0 0 0 0 0 -2.3542 1.1315 -1.8066 C 0 0 0 0 0 0 -2.2502 -0.2822 -1.8940 C 0 0 0 0 0 0 -1.0236 -0.9363 -1.6430 C 0 0 0 0 0 0 0.1320 -0.2020 -1.2989 C 0 0 0 0 0 0 1.4971 -0.4885 -0.9847 C 0 0 0 0 0 0 2.0914 0.7242 -0.7390 C 0 0 0 0 0 0 1.2120 1.7674 -0.8727 O 0 0 0 0 0 0 -0.0014 1.2070 -1.2183 C 0 0 0 0 0 0 -1.2103 1.8771 -1.4634 C 0 0 0 0 0 0 3.4553 1.0358 -0.3841 C 0 0 0 0 0 0 4.1108 2.1626 0.0236 C 0 0 0 0 0 0 5.4661 1.7776 0.2360 C 0 0 0 0 0 0 5.5450 0.4461 -0.0702 C 0 0 0 0 0 0 4.3268 -0.0007 -0.4632 O 0 0 0 0 0 0 6.6250 -0.4940 -0.0362 C 0 0 0 0 0 0 6.6783 -1.8446 0.0199 C 0 0 0 0 0 0 5.5770 -2.7945 0.1839 C 0 0 0 0 0 0 4.4114 -2.4942 0.4376 O 0 0 0 0 0 0 5.9972 -4.0772 0.0650 N 0 0 0 0 0 0 7.3332 -4.2869 -0.0832 C 0 0 0 0 0 0 8.1912 -5.7139 -0.2242 S 0 0 0 0 0 0 8.1589 -2.7638 -0.0949 S 0 0 0 0 0 0 5.0220 -5.1919 0.0970 C 0 0 0 0 0 0 4.4675 -5.5168 -1.3108 C 0 0 0 0 0 0 3.3463 -6.5569 -1.2799 C 0 0 0 0 0 0 3.1497 -7.1842 -0.2165 O 0 0 0 0 0 0 -8.9830 4.3473 -3.1274 H 0 0 0 0 0 0 -8.8441 2.1626 -4.3140 H 0 0 0 0 0 0 -6.8716 0.6899 -3.9832 H 0 0 0 0 0 0 -5.1691 3.5811 -1.2722 H 0 0 0 0 0 0 -7.1427 5.0529 -1.6045 H 0 0 0 0 0 0 -4.4998 0.5659 -3.3211 H 0 0 0 0 0 0 -4.9439 0.4090 -1.6180 H 0 0 0 0 0 0 -3.0986 -0.8976 -2.1526 H 0 0 0 0 0 0 -0.9568 -2.0129 -1.7127 H 0 0 0 0 0 0 1.9732 -1.4602 -0.9374 H 0 0 0 0 0 0 -1.2565 2.9510 -1.3893 H 0 0 0 0 0 0 3.6579 3.1325 0.1635 H 0 0 0 0 0 0 6.2813 2.3976 0.5772 H 0 0 0 0 0 0 7.5832 -0.0116 -0.1537 H 0 0 0 0 0 0 5.4429 -6.0941 0.5425 H 0 0 0 0 0 0 4.1875 -4.9462 0.7572 H 0 0 0 0 0 0 4.0633 -4.6189 -1.7778 H 0 0 0 0 0 0 5.2553 -5.8945 -1.9614 H 0 0 0 0 0 0 2.7063 -6.7049 -2.3418 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 17 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 16 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 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 45 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 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 30 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 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03639878 > -0.625206 > 9.97301e-05 > 1 $$$$ ZINC03660334 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 7.6820 -4.7701 5.2448 C 0 0 0 0 0 0 7.8671 -4.1815 3.9659 O 0 0 0 0 0 0 7.0616 -3.1203 3.6165 C 0 0 0 0 0 0 7.2494 -2.5727 2.3330 C 0 0 0 0 0 0 6.4702 -1.4878 1.8887 C 0 0 0 0 0 0 5.4736 -0.9303 2.7219 C 0 0 0 0 0 0 5.2969 -1.4664 4.0196 C 0 0 0 0 0 0 6.0758 -2.5538 4.4609 C 0 0 0 0 0 0 4.7223 0.1972 2.2646 N 0 0 0 0 0 0 3.3627 0.2265 2.4086 C 0 0 0 0 0 0 2.6890 -0.7094 2.8432 O 0 0 0 0 0 0 2.6835 1.5070 1.9935 C 0 0 0 0 0 0 1.3012 1.6768 2.2401 C 0 0 0 0 0 0 0.6559 2.8772 1.8972 C 0 0 0 0 0 0 1.3938 3.9202 1.3148 C 0 0 0 0 0 0 2.7692 3.7580 1.0619 C 0 0 0 0 0 0 3.4352 2.5425 1.3744 C 0 0 0 0 0 0 4.8886 2.2744 1.1443 C 0 0 0 0 0 0 5.4298 1.1883 1.6024 N 0 0 0 0 0 0 5.7563 3.2167 0.3521 C 0 0 0 0 0 0 5.3242 4.1307 -0.3472 O 0 0 0 0 0 0 7.0707 2.9537 0.4097 N 0 0 0 0 0 0 8.1046 3.5642 -0.4138 C 0 0 0 0 0 0 8.8672 2.4594 -1.1451 C 0 0 0 0 0 0 9.0621 1.3880 -0.5696 O 0 0 0 0 0 0 9.2699 2.7442 -2.3948 N 0 0 0 0 0 0 9.9916 1.9323 -3.3112 C 0 0 0 0 0 0 9.9180 2.2758 -4.6782 C 0 0 0 0 0 0 10.6202 1.5271 -5.6422 C 0 0 0 0 0 0 11.4081 0.4283 -5.2521 C 0 0 0 0 0 0 11.5033 0.0924 -3.8856 C 0 0 0 0 0 0 10.8013 0.8386 -2.9196 C 0 0 0 0 0 0 12.0876 -0.2815 -6.2086 O 0 0 0 0 0 0 11.8803 -1.6361 -6.2675 C 0 0 0 0 0 0 10.5852 -2.1694 -6.4457 C 0 0 0 0 0 0 10.3963 -3.5640 -6.5086 C 0 0 0 0 0 0 11.5018 -4.4302 -6.3995 C 0 0 0 0 0 0 12.7961 -3.9008 -6.2298 C 0 0 0 0 0 0 12.9840 -2.5060 -6.1665 C 0 0 0 0 0 0 7.8811 -4.0557 6.0447 H 0 0 0 0 0 0 6.6731 -5.1691 5.3579 H 0 0 0 0 0 0 8.3792 -5.5995 5.3631 H 0 0 0 0 0 0 8.0034 -2.9901 1.6817 H 0 0 0 0 0 0 6.6439 -1.0894 0.8994 H 0 0 0 0 0 0 4.5572 -1.0495 4.6875 H 0 0 0 0 0 0 5.8969 -2.9331 5.4549 H 0 0 0 0 0 0 0.7307 0.8831 2.7034 H 0 0 0 0 0 0 -0.4004 3.0002 2.0910 H 0 0 0 0 0 0 0.9061 4.8508 1.0615 H 0 0 0 0 0 0 3.2844 4.6003 0.6294 H 0 0 0 0 0 0 7.3569 2.1223 0.9136 H 0 0 0 0 0 0 7.6916 4.2814 -1.1253 H 0 0 0 0 0 0 8.7970 4.1078 0.2291 H 0 0 0 0 0 0 8.9545 3.6316 -2.7523 H 0 0 0 0 0 0 9.3171 3.1119 -5.0042 H 0 0 0 0 0 0 10.5549 1.7928 -6.6871 H 0 0 0 0 0 0 12.1160 -0.7415 -3.5759 H 0 0 0 0 0 0 10.9063 0.5557 -1.8830 H 0 0 0 0 0 0 9.7360 -1.5072 -6.5306 H 0 0 0 0 0 0 9.4032 -3.9681 -6.6406 H 0 0 0 0 0 0 11.3570 -5.5000 -6.4476 H 0 0 0 0 0 0 13.6452 -4.5637 -6.1489 H 0 0 0 0 0 0 13.9762 -2.0991 -6.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 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 22 23 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 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 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 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03660334 > 51.9865 > 0.000111642 > 1 $$$$ ZINC03660432 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.9889 -11.1894 0.4874 C 0 0 0 0 0 0 -0.5305 -9.8398 -0.0677 C 0 0 0 0 0 0 -1.2066 -8.8120 0.6419 O 0 0 0 0 0 0 -0.9326 -7.5023 0.3143 C 0 0 0 0 0 0 -1.5996 -6.5087 1.0558 C 0 0 0 0 0 0 -1.3838 -5.1426 0.7932 C 0 0 0 0 0 0 -0.4866 -4.7405 -0.2235 C 0 0 0 0 0 0 0.1816 -5.7374 -0.9725 C 0 0 0 0 0 0 -0.0359 -7.1033 -0.7067 C 0 0 0 0 0 0 -0.2904 -3.3490 -0.4990 N 0 0 0 0 0 0 -1.4545 -2.5739 -0.6577 C 0 0 0 0 0 0 -1.4469 -1.2410 -0.8784 C 0 0 0 0 0 0 -0.1462 -0.5228 -0.9520 C 0 0 0 0 0 0 -0.0187 0.8796 -1.1148 C 0 0 0 0 0 0 1.2493 1.5068 -1.1777 C 0 0 0 0 0 0 2.4168 0.7247 -1.0565 C 0 0 0 0 0 0 2.2971 -0.6723 -0.8720 C 0 0 0 0 0 0 1.0325 -1.2993 -0.8133 C 0 0 0 0 0 0 0.9532 -2.7917 -0.5758 C 0 0 0 0 0 0 1.9968 -3.4371 -0.4442 O 0 0 0 0 0 0 3.6256 1.3865 -1.1207 O 0 0 0 0 0 0 4.8214 0.6279 -1.0228 C 0 0 0 0 0 0 1.4221 2.8657 -1.3466 O 0 0 0 0 0 0 0.2815 3.6679 -1.6140 C 0 0 0 0 0 0 -2.7021 -0.5276 -1.1415 C 0 0 0 0 0 0 -2.8500 0.3207 -2.0174 O 0 0 0 0 0 0 -3.6878 -0.9315 -0.3170 N 0 0 0 0 0 0 -5.0466 -0.5183 -0.2385 C 0 0 0 0 0 0 -5.5605 0.6454 -0.8618 C 0 0 0 0 0 0 -6.9190 0.9875 -0.7195 C 0 0 0 0 0 0 -7.7795 0.1822 0.0548 C 0 0 0 0 0 0 -7.2726 -0.9736 0.6767 C 0 0 0 0 0 0 -5.9147 -1.3185 0.5356 C 0 0 0 0 0 0 -9.1071 0.4934 0.2003 O 0 0 0 0 0 0 -9.4215 1.7373 0.6844 C 0 0 0 0 0 0 -8.9645 2.1627 1.9505 C 0 0 0 0 0 0 -9.3033 3.4426 2.4318 C 0 0 0 0 0 0 -10.1044 4.2993 1.6517 C 0 0 0 0 0 0 -10.5682 3.8744 0.3913 C 0 0 0 0 0 0 -10.2288 2.5944 -0.0894 C 0 0 0 0 0 0 -2.0651 -11.3150 0.3671 H 0 0 0 0 0 0 -0.4947 -12.0125 -0.0287 H 0 0 0 0 0 0 -0.7585 -11.2721 1.5497 H 0 0 0 0 0 0 -0.7621 -9.7835 -1.1324 H 0 0 0 0 0 0 0.5493 -9.7407 0.0546 H 0 0 0 0 0 0 -2.2826 -6.8038 1.8390 H 0 0 0 0 0 0 -1.9041 -4.4083 1.3902 H 0 0 0 0 0 0 0.8703 -5.4619 -1.7589 H 0 0 0 0 0 0 0.5002 -7.8257 -1.3026 H 0 0 0 0 0 0 -2.3627 -3.1604 -0.6657 H 0 0 0 0 0 0 -0.9049 1.4867 -1.1909 H 0 0 0 0 0 0 3.1773 -1.2878 -0.7648 H 0 0 0 0 0 0 5.6779 1.2968 -1.1059 H 0 0 0 0 0 0 4.8934 0.1193 -0.0606 H 0 0 0 0 0 0 4.8967 -0.1045 -1.8276 H 0 0 0 0 0 0 -0.2505 3.3248 -2.5026 H 0 0 0 0 0 0 -0.4024 3.6831 -0.7646 H 0 0 0 0 0 0 0.6000 4.6939 -1.7972 H 0 0 0 0 0 0 -3.4154 -1.6546 0.3271 H 0 0 0 0 0 0 -4.9370 1.2995 -1.4517 H 0 0 0 0 0 0 -7.3003 1.8747 -1.2036 H 0 0 0 0 0 0 -7.9314 -1.5953 1.2648 H 0 0 0 0 0 0 -5.5523 -2.2102 1.0253 H 0 0 0 0 0 0 -8.3517 1.5065 2.5508 H 0 0 0 0 0 0 -8.9491 3.7661 3.3998 H 0 0 0 0 0 0 -10.3649 5.2810 2.0208 H 0 0 0 0 0 0 -11.1854 4.5289 -0.2069 H 0 0 0 0 0 0 -10.5855 2.2668 -1.0550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 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 51 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC03660432 > 65.2543 > 0.000102404 > 1 $$$$ ZINC03664558 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.6900 5.9216 -6.2574 C 0 0 0 0 0 0 -3.2777 6.1047 -4.9932 C 0 0 0 0 0 0 -2.7653 5.0071 -4.0868 C 0 0 0 0 0 0 -1.4358 5.2948 -3.6805 O 0 0 0 0 0 0 -0.8007 4.4053 -2.8414 C 0 0 0 0 0 0 -1.3904 3.2191 -2.3386 C 0 0 0 0 0 0 -0.6606 2.3708 -1.4845 C 0 0 0 0 0 0 0.6606 2.6948 -1.1236 C 0 0 0 0 0 0 1.2637 3.8741 -1.6161 C 0 0 0 0 0 0 0.5230 4.7176 -2.4716 C 0 0 0 0 0 0 2.6422 4.2445 -1.2602 C 0 0 0 0 0 0 3.3670 3.5196 -0.4851 N 0 0 0 0 0 0 4.6233 3.9541 -0.2226 N 0 0 0 0 0 0 5.5033 3.3035 0.5533 C 0 0 0 0 0 0 5.2899 2.2036 1.0628 O 0 0 0 0 0 0 6.8390 3.9756 0.6959 C 0 0 0 0 0 0 6.9457 5.3849 0.7651 C 0 0 0 0 0 0 8.2071 5.9964 0.9003 C 0 0 0 0 0 0 9.3745 5.2094 0.9757 C 0 0 0 0 0 0 9.2707 3.8038 0.9343 C 0 0 0 0 0 0 8.0091 3.1922 0.7992 C 0 0 0 0 0 0 10.7349 5.8798 1.1109 C 0 0 0 0 0 0 11.0579 6.8686 0.0815 N 0 0 0 0 0 0 10.6909 6.6710 -1.2049 C 0 0 0 0 0 0 10.9482 5.4407 -1.8521 C 0 0 0 0 0 0 10.5636 5.2450 -3.1926 C 0 0 0 0 0 0 9.9157 6.2762 -3.8985 C 0 0 0 0 0 0 9.6487 7.5018 -3.2598 C 0 0 0 0 0 0 10.0321 7.6963 -1.9189 C 0 0 0 0 0 0 11.9996 8.2300 0.6192 S 0 0 0 0 0 0 11.0421 9.3341 0.7853 O 0 0 0 0 0 0 12.8083 7.7421 1.7472 O 0 0 0 0 0 0 13.0915 8.5708 -0.7617 C 0 0 0 0 0 0 14.1936 7.7249 -0.9930 C 0 0 0 0 0 0 15.0475 7.9751 -2.0863 C 0 0 0 0 0 0 14.7950 9.0683 -2.9404 C 0 0 0 0 0 0 13.6915 9.9137 -2.7039 C 0 0 0 0 0 0 12.8365 9.6658 -1.6110 C 0 0 0 0 0 0 -3.6785 4.9442 -6.7179 H 0 0 0 0 0 0 -4.0444 6.7512 -6.8518 H 0 0 0 0 0 0 -3.3004 7.0966 -4.5652 H 0 0 0 0 0 0 -2.8037 4.0515 -4.6126 H 0 0 0 0 0 0 -3.4234 4.9471 -3.2187 H 0 0 0 0 0 0 -2.4007 2.9357 -2.5913 H 0 0 0 0 0 0 -1.1143 1.4673 -1.1035 H 0 0 0 0 0 0 1.2076 2.0321 -0.4666 H 0 0 0 0 0 0 0.9671 5.6233 -2.8582 H 0 0 0 0 0 0 3.0423 5.1692 -1.6797 H 0 0 0 0 0 0 4.9039 4.8203 -0.6532 H 0 0 0 0 0 0 6.0654 6.0097 0.7270 H 0 0 0 0 0 0 8.2844 7.0742 0.9446 H 0 0 0 0 0 0 10.1549 3.1870 1.0039 H 0 0 0 0 0 0 7.9353 2.1135 0.7706 H 0 0 0 0 0 0 10.7433 6.3621 2.0897 H 0 0 0 0 0 0 11.5292 5.1336 1.1396 H 0 0 0 0 0 0 11.4446 4.6394 -1.3254 H 0 0 0 0 0 0 10.7650 4.3012 -3.6782 H 0 0 0 0 0 0 9.6200 6.1254 -4.9270 H 0 0 0 0 0 0 9.1457 8.2932 -3.7960 H 0 0 0 0 0 0 9.8085 8.6373 -1.4369 H 0 0 0 0 0 0 14.3725 6.8914 -0.3293 H 0 0 0 0 0 0 15.8948 7.3297 -2.2690 H 0 0 0 0 0 0 15.4503 9.2596 -3.7787 H 0 0 0 0 0 0 13.5009 10.7512 -3.3596 H 0 0 0 0 0 0 11.9868 10.3052 -1.4200 H 0 0 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 30 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 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03664558 > 24.7142 > 9.5007e-05 > 1 $$$$ ZINC03671930 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -3.5841 11.3700 -1.9057 C 0 0 0 0 0 0 -3.5002 10.8943 -0.4700 C 0 0 0 0 0 0 -4.1021 11.6395 0.5635 C 0 0 0 0 0 0 -4.0228 11.1849 1.8929 C 0 0 0 0 0 0 -3.3471 9.9857 2.1905 C 0 0 0 0 0 0 -2.7492 9.2245 1.1648 C 0 0 0 0 0 0 -2.8191 9.6975 -0.1664 C 0 0 0 0 0 0 -2.0910 8.0985 1.5156 N 0 0 0 0 0 0 -1.6053 7.0624 0.7123 C 0 0 0 0 0 0 -0.4489 6.3979 0.8425 C 0 0 0 0 0 0 -0.3246 5.2801 -0.1628 C 0 0 2 0 0 0 0.4608 5.5057 -0.8832 H 0 0 0 0 0 0 -1.6110 5.4169 -0.8427 N 0 0 0 0 0 0 -2.3613 6.4304 -0.3610 C 0 0 0 0 0 0 -3.4653 6.7558 -0.7915 O 0 0 0 0 0 0 -1.9197 4.6254 -2.0355 C 0 0 0 0 0 0 -2.9200 3.4917 -1.7536 C 0 0 0 0 0 0 -3.2404 2.6776 -3.0143 C 0 0 0 0 0 0 -4.1895 1.5030 -2.7332 C 0 0 0 0 0 0 -4.4994 0.6780 -3.9983 C 0 0 0 0 0 0 -5.4158 -0.5183 -3.7279 C 0 0 0 0 0 0 -5.8190 -0.7099 -2.5596 O 0 0 0 0 0 0 -0.0721 3.9164 0.4745 C 0 0 0 0 0 0 1.1782 3.2840 0.3004 C 0 0 0 0 0 0 1.4360 2.0411 0.9109 C 0 0 0 0 0 0 0.4474 1.4222 1.6979 C 0 0 0 0 0 0 -0.8016 2.0459 1.8733 C 0 0 0 0 0 0 -1.0602 3.2915 1.2685 C 0 0 0 0 0 0 0.7037 0.2338 2.2926 F 0 0 0 0 0 0 0.5694 6.6380 1.8933 C 0 0 0 0 0 0 0.2366 6.9186 3.0471 O 0 0 0 0 0 0 2.0088 6.5058 1.5270 C 0 0 0 0 0 0 2.4932 6.8883 0.2534 C 0 0 0 0 0 0 3.8565 6.7308 -0.0669 C 0 0 0 0 0 0 4.7479 6.1955 0.8819 C 0 0 0 0 0 0 4.2768 5.8221 2.1542 C 0 0 0 0 0 0 2.9142 5.9803 2.4764 C 0 0 0 0 0 0 6.4153 6.0032 0.4868 Cl 0 0 0 0 0 0 -2.6551 11.8604 -2.1963 H 0 0 0 0 0 0 -3.7540 10.5272 -2.5771 H 0 0 0 0 0 0 -4.4041 12.0757 -2.0407 H 0 0 0 0 0 0 -4.6279 12.5572 0.3420 H 0 0 0 0 0 0 -4.4852 11.7533 2.6861 H 0 0 0 0 0 0 -3.3014 9.6499 3.2160 H 0 0 0 0 0 0 -2.3558 9.1464 -0.9699 H 0 0 0 0 0 0 -1.8092 8.0574 2.4869 H 0 0 0 0 0 0 -2.3214 5.2852 -2.8068 H 0 0 0 0 0 0 -0.9979 4.2069 -2.4408 H 0 0 0 0 0 0 -2.5188 2.8191 -0.9962 H 0 0 0 0 0 0 -3.8451 3.9022 -1.3455 H 0 0 0 0 0 0 -3.6865 3.3278 -3.7679 H 0 0 0 0 0 0 -2.3164 2.2904 -3.4452 H 0 0 0 0 0 0 -3.7537 0.8464 -1.9785 H 0 0 0 0 0 0 -5.1251 1.8712 -2.3096 H 0 0 0 0 0 0 -4.9798 1.3014 -4.7513 H 0 0 0 0 0 0 -3.5792 0.2947 -4.4373 H 0 0 0 0 0 0 1.9499 3.7484 -0.2963 H 0 0 0 0 0 0 2.3920 1.5568 0.7790 H 0 0 0 0 0 0 -1.5609 1.5643 2.4718 H 0 0 0 0 0 0 -2.0247 3.7580 1.4130 H 0 0 0 0 0 0 1.8304 7.3207 -0.4823 H 0 0 0 0 0 0 4.2232 7.0250 -1.0396 H 0 0 0 0 0 0 4.9612 5.4133 2.8832 H 0 0 0 0 0 0 2.5604 5.6868 3.4556 H 0 0 0 0 0 0 -5.6944 -1.2283 -4.7169 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 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 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 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 65 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 29 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03671930 > 11_R_13_10_23_12 > 46.0884 > 9.88172e-05 > 1 > 11_R_13_10_23_12 $$$$ ZINC03671931 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.6146 -6.7930 5.0638 C 0 0 0 0 0 0 -0.4023 -7.8947 4.8456 C 0 0 0 0 0 0 -0.6802 -8.8227 5.8687 C 0 0 0 0 0 0 -1.6268 -9.8413 5.6521 C 0 0 0 0 0 0 -2.3000 -9.9299 4.4181 C 0 0 0 0 0 0 -2.0430 -8.9990 3.3903 C 0 0 0 0 0 0 -1.0742 -7.9914 3.6100 C 0 0 0 0 0 0 -2.6994 -9.1563 2.2189 N 0 0 0 0 0 0 -2.8332 -8.2594 1.1519 C 0 0 0 0 0 0 -2.8576 -8.5342 -0.1620 C 0 0 0 0 0 0 -3.0006 -7.2802 -0.9920 C 0 0 1 0 0 0 -3.9486 -7.2801 -1.5279 H 0 0 0 0 0 0 -3.0954 -6.2861 0.0732 N 0 0 0 0 0 0 -3.0551 -6.8275 1.3075 C 0 0 0 0 0 0 -3.2211 -6.2045 2.3538 O 0 0 0 0 0 0 -3.3707 -4.8801 -0.2288 C 0 0 0 0 0 0 -2.1300 -3.9912 -0.0371 C 0 0 0 0 0 0 -2.4116 -2.5163 -0.3513 C 0 0 0 0 0 0 -1.1611 -1.6380 -0.1947 C 0 0 0 0 0 0 -1.4303 -0.1551 -0.5186 C 0 0 0 0 0 0 -0.1835 0.7239 -0.3866 C 0 0 0 0 0 0 0.8883 0.1897 -0.0254 O 0 0 0 0 0 0 -1.8428 -7.0598 -1.9620 C 0 0 0 0 0 0 -0.5280 -6.8540 -1.4861 C 0 0 0 0 0 0 0.5354 -6.6780 -2.3930 C 0 0 0 0 0 0 0.2943 -6.7148 -3.7787 C 0 0 0 0 0 0 -1.0126 -6.9194 -4.2581 C 0 0 0 0 0 0 -2.0786 -7.0901 -3.3537 C 0 0 0 0 0 0 1.3180 -6.5639 -4.6510 F 0 0 0 0 0 0 -2.6993 -9.8809 -0.7718 C 0 0 0 0 0 0 -2.0932 -10.7832 -0.1911 O 0 0 0 0 0 0 -3.2865 -10.1261 -2.1185 C 0 0 0 0 0 0 -4.5930 -9.6963 -2.4497 C 0 0 0 0 0 0 -5.1132 -9.9309 -3.7382 C 0 0 0 0 0 0 -4.3372 -10.6026 -4.7017 C 0 0 0 0 0 0 -3.0425 -11.0469 -4.3746 C 0 0 0 0 0 0 -2.5215 -10.8146 -3.0862 C 0 0 0 0 0 0 -4.9757 -10.8864 -6.2780 Cl 0 0 0 0 0 0 1.5635 -7.0558 4.5959 H 0 0 0 0 0 0 0.2643 -5.8573 4.6255 H 0 0 0 0 0 0 0.7898 -6.6196 6.1258 H 0 0 0 0 0 0 -0.1701 -8.7571 6.8190 H 0 0 0 0 0 0 -1.8399 -10.5541 6.4347 H 0 0 0 0 0 0 -3.0262 -10.7155 4.2718 H 0 0 0 0 0 0 -0.8315 -7.2804 2.8354 H 0 0 0 0 0 0 -2.8398 -10.1287 1.9817 H 0 0 0 0 0 0 -4.1798 -4.5277 0.4136 H 0 0 0 0 0 0 -3.7311 -4.7914 -1.2542 H 0 0 0 0 0 0 -1.3208 -4.3373 -0.6796 H 0 0 0 0 0 0 -1.7677 -4.0750 0.9889 H 0 0 0 0 0 0 -3.1977 -2.1435 0.3064 H 0 0 0 0 0 0 -2.7875 -2.4227 -1.3707 H 0 0 0 0 0 0 -0.3662 -2.0047 -0.8461 H 0 0 0 0 0 0 -0.7768 -1.7155 0.8236 H 0 0 0 0 0 0 -2.1929 0.2477 0.1466 H 0 0 0 0 0 0 -1.8028 -0.0495 -1.5367 H 0 0 0 0 0 0 -0.3271 -6.8227 -0.4245 H 0 0 0 0 0 0 1.5387 -6.5122 -2.0289 H 0 0 0 0 0 0 -1.1917 -6.9444 -5.3226 H 0 0 0 0 0 0 -3.0754 -7.2509 -3.7381 H 0 0 0 0 0 0 -5.2102 -9.1966 -1.7167 H 0 0 0 0 0 0 -6.1106 -9.6004 -3.9897 H 0 0 0 0 0 0 -2.4486 -11.5656 -5.1130 H 0 0 0 0 0 0 -1.5246 -11.1567 -2.8428 H 0 0 0 0 0 0 -0.3357 1.9336 -0.6570 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 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 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 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 65 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 29 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03671931 > 11_S_13_10_23_12 > 46.7581 > 6.2951e-05 > 1 > 11_S_13_10_23_12 $$$$ ZINC03751729 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 -6.2466 10.5498 -0.9583 C 0 0 0 0 0 0 -5.7330 10.3543 -2.2704 O 0 0 0 0 0 0 -4.4368 9.9027 -2.4126 C 0 0 0 0 0 0 -3.6692 9.4369 -1.3191 C 0 0 0 0 0 0 -2.3485 8.9731 -1.4899 C 0 0 0 0 0 0 -1.7919 8.9655 -2.7877 C 0 0 0 0 0 0 -2.5439 9.4052 -3.9018 C 0 0 0 0 0 0 -3.8574 9.8880 -3.7086 C 0 0 0 0 0 0 -4.5311 10.3087 -4.8322 O 0 0 0 0 0 0 -5.1574 11.5840 -4.7636 C 0 0 0 0 0 0 -5.1790 12.2822 -6.1119 C 0 0 0 0 0 0 -4.2172 11.9712 -7.0975 C 0 0 0 0 0 0 -4.2317 12.6379 -8.3384 C 0 0 0 0 0 0 -5.2040 13.6233 -8.5975 C 0 0 0 0 0 0 -6.1603 13.9431 -7.6142 C 0 0 0 0 0 0 -6.1458 13.2758 -6.3734 C 0 0 0 0 0 0 -2.0535 9.4171 -5.1914 O 0 0 0 0 0 0 -0.8323 8.7473 -5.4632 C 0 0 0 0 0 0 -1.5555 8.5463 -0.2432 C 0 0 1 0 0 0 -2.3101 8.3654 0.5227 H 0 0 0 0 0 0 -0.8698 7.1689 -0.2742 C 0 0 0 0 0 0 -0.9563 6.2780 -1.3707 C 0 0 0 0 0 0 -0.2993 5.0330 -1.3385 C 0 0 0 0 0 0 0.4441 4.6283 -0.2095 C 0 0 0 0 0 0 0.4968 5.5002 0.8983 C 0 0 0 0 0 0 -0.1575 6.7461 0.8724 C 0 0 0 0 0 0 1.1314 3.3229 -0.1804 C 0 0 0 0 0 0 2.4256 3.1980 0.3745 C 0 0 0 0 0 0 3.0851 1.9536 0.4026 C 0 0 0 0 0 0 2.4558 0.8114 -0.1252 C 0 0 0 0 0 0 1.1671 0.9184 -0.6793 C 0 0 0 0 0 0 0.5126 2.1654 -0.7056 C 0 0 0 0 0 0 0.5875 9.8060 -0.6440 C 0 0 0 0 0 0 1.5853 10.8247 -0.0814 C 0 0 0 0 0 0 0.8942 12.1749 0.0936 C 0 0 0 0 0 0 -0.2615 12.0064 1.0800 C 0 0 0 0 0 0 -1.2624 10.8843 0.6816 C 0 0 2 0 0 0 -1.9536 11.2645 -0.0718 H 0 0 0 0 0 0 -1.9862 10.4433 1.9487 C 0 0 0 0 0 0 -1.3124 9.7140 2.7129 O 0 0 0 0 0 0 -6.3583 9.6031 -0.4283 H 0 0 0 0 0 0 -5.6140 11.2188 -0.3721 H 0 0 0 0 0 0 -7.2341 11.0062 -1.0234 H 0 0 0 0 0 0 -4.0808 9.4437 -0.3189 H 0 0 0 0 0 0 -0.7829 8.6094 -2.9205 H 0 0 0 0 0 0 -6.1868 11.4590 -4.4266 H 0 0 0 0 0 0 -4.6517 12.2388 -4.0515 H 0 0 0 0 0 0 -3.4679 11.2167 -6.9022 H 0 0 0 0 0 0 -3.4966 12.3917 -9.0907 H 0 0 0 0 0 0 -5.2158 14.1341 -9.5495 H 0 0 0 0 0 0 -6.9054 14.7002 -7.8112 H 0 0 0 0 0 0 -6.8800 13.5265 -5.6215 H 0 0 0 0 0 0 -0.6525 8.7543 -6.5383 H 0 0 0 0 0 0 0.0107 9.2482 -4.9860 H 0 0 0 0 0 0 -0.8663 7.7053 -5.1420 H 0 0 0 0 0 0 -1.5416 6.5068 -2.2475 H 0 0 0 0 0 0 -0.3732 4.3772 -2.1944 H 0 0 0 0 0 0 1.0263 5.2018 1.7924 H 0 0 0 0 0 0 -0.1191 7.3639 1.7608 H 0 0 0 0 0 0 2.9262 4.0654 0.7787 H 0 0 0 0 0 0 4.0745 1.8758 0.8297 H 0 0 0 0 0 0 2.9589 -0.1447 -0.1027 H 0 0 0 0 0 0 0.6776 0.0429 -1.0810 H 0 0 0 0 0 0 -0.4816 2.2264 -1.1239 H 0 0 0 0 0 0 1.0983 8.8540 -0.7895 H 0 0 0 0 0 0 0.2768 10.1526 -1.6280 H 0 0 0 0 0 0 1.9886 10.4783 0.8722 H 0 0 0 0 0 0 2.4345 10.9282 -0.7584 H 0 0 0 0 0 0 1.5994 12.9184 0.4688 H 0 0 0 0 0 0 0.5253 12.5482 -0.8632 H 0 0 0 0 0 0 0.1624 11.8196 2.0698 H 0 0 0 0 0 0 -0.8050 12.9476 1.1779 H 0 0 0 0 0 0 -0.6138 9.6240 0.2191 N 0 3 1 0 0 0 -0.3526 9.3026 1.1517 H 0 0 0 0 0 0 -3.2156 10.6171 1.9746 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 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 45 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 73 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 33 73 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 36 71 1 0 0 0 36 72 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 73 1 0 0 0 39 40 2 0 0 0 39 75 1 0 0 0 73 74 1 0 0 0 M CHG 2 73 1 75 -1 M END > ZINC03751729 > 19_R_73_5_21_20 > 37_R_73_39_36_38 > 73_R_37_19_33_74 > -36.2188 > 7.8343e-05 > 1 > 19_R_73_5_21_20 > 37_R_73_39_36_38 > 73_R_37_19_33_74 $$$$ ZINC03758833 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 -2.4709 -0.7902 -3.2472 C 0 0 0 0 0 0 -1.6748 -0.5495 -2.0963 O 0 0 0 0 0 0 -0.3396 -0.8937 -2.1212 C 0 0 0 0 0 0 0.2888 -1.5228 -3.2221 C 0 0 0 0 0 0 1.6650 -1.8462 -3.1808 C 0 0 0 0 0 0 2.4127 -1.5434 -2.0231 C 0 0 0 0 0 0 1.8008 -0.9213 -0.9092 C 0 0 0 0 0 0 0.4289 -0.5965 -0.9730 C 0 0 0 0 0 0 -0.1583 -0.0067 0.1151 O 0 0 0 0 0 0 -0.3257 1.3971 -0.0164 C 0 0 0 0 0 0 -0.8153 2.0331 1.2712 C 0 0 0 0 0 0 -1.6723 3.1532 1.2286 C 0 0 0 0 0 0 -2.1095 3.7570 2.4242 C 0 0 0 0 0 0 -1.6865 3.2470 3.6671 C 0 0 0 0 0 0 -0.8244 2.1342 3.7141 C 0 0 0 0 0 0 -0.3874 1.5309 2.5184 C 0 0 0 0 0 0 2.4696 -0.5932 0.2512 O 0 0 0 0 0 0 3.8195 -1.0046 0.4019 C 0 0 0 0 0 0 2.3606 -2.5137 -4.3681 C 0 0 1 0 0 0 3.4310 -2.3363 -4.2450 H 0 0 0 0 0 0 2.1601 -4.0287 -4.3504 C 0 0 0 0 0 0 0.8702 -4.6003 -4.4289 C 0 0 0 0 0 0 0.7112 -5.9991 -4.4372 C 0 0 0 0 0 0 1.8279 -6.8596 -4.3659 C 0 0 0 0 0 0 3.1132 -6.2818 -4.2841 C 0 0 0 0 0 0 3.2813 -4.8840 -4.2771 C 0 0 0 0 0 0 1.6559 -8.3244 -4.3763 C 0 0 0 0 0 0 2.4052 -9.1481 -3.5055 C 0 0 0 0 0 0 2.2429 -10.5473 -3.5138 C 0 0 0 0 0 0 1.3258 -11.1442 -4.3980 C 0 0 0 0 0 0 0.5728 -10.3382 -5.2712 C 0 0 0 0 0 0 0.7380 -8.9394 -5.2580 C 0 0 0 0 0 0 2.2964 -0.4299 -5.7387 C 0 0 0 0 0 0 1.6085 0.1856 -6.9535 C 0 0 0 0 0 0 2.0272 -0.5132 -8.2647 C 0 0 0 0 0 0 1.9178 -2.0476 -8.1456 C 0 0 0 0 0 0 2.5722 -2.5793 -6.8706 C 0 0 0 0 0 0 1.1512 -0.0389 -9.4290 C 0 0 0 0 0 0 1.1673 -0.7486 -10.4525 O 0 0 0 0 0 0 -3.4857 -0.4389 -3.0599 H 0 0 0 0 0 0 -2.0924 -0.2504 -4.1163 H 0 0 0 0 0 0 -2.5298 -1.8550 -3.4764 H 0 0 0 0 0 0 -0.2854 -1.7580 -4.1036 H 0 0 0 0 0 0 3.4603 -1.8014 -1.9964 H 0 0 0 0 0 0 0.6235 1.8636 -0.2854 H 0 0 0 0 0 0 -1.0329 1.6155 -0.8176 H 0 0 0 0 0 0 -1.9990 3.5509 0.2787 H 0 0 0 0 0 0 -2.7693 4.6118 2.3877 H 0 0 0 0 0 0 -2.0224 3.7095 4.5840 H 0 0 0 0 0 0 -0.4977 1.7425 4.6664 H 0 0 0 0 0 0 0.2759 0.6782 2.5557 H 0 0 0 0 0 0 4.4673 -0.5222 -0.3309 H 0 0 0 0 0 0 4.1726 -0.7165 1.3922 H 0 0 0 0 0 0 3.9190 -2.0877 0.3195 H 0 0 0 0 0 0 -0.0162 -3.9865 -4.4806 H 0 0 0 0 0 0 -0.2841 -6.4188 -4.4877 H 0 0 0 0 0 0 3.9838 -6.9210 -4.2357 H 0 0 0 0 0 0 4.2836 -4.4841 -4.2159 H 0 0 0 0 0 0 3.1068 -8.7061 -2.8133 H 0 0 0 0 0 0 2.8208 -11.1628 -2.8395 H 0 0 0 0 0 0 1.1998 -12.2175 -4.4064 H 0 0 0 0 0 0 -0.1310 -10.7929 -5.9536 H 0 0 0 0 0 0 0.1576 -8.3374 -5.9419 H 0 0 0 0 0 0 1.9402 0.0967 -4.8533 H 0 0 0 0 0 0 3.3732 -0.2592 -5.7876 H 0 0 0 0 0 0 1.8432 1.2501 -7.0186 H 0 0 0 0 0 0 0.5246 0.1303 -6.8290 H 0 0 0 0 0 0 3.0548 -0.2412 -8.5074 H 0 0 0 0 0 0 2.3794 -2.5153 -9.0180 H 0 0 0 0 0 0 0.8672 -2.3443 -8.1782 H 0 0 0 0 0 0 3.6535 -2.4383 -6.9122 H 0 0 0 0 0 0 2.3981 -3.6551 -6.8450 H 0 0 0 0 0 0 2.0087 -1.8894 -5.6768 N 0 3 0 0 0 0 1.0087 -1.9784 -5.7720 H 0 0 0 0 0 0 0.4480 0.9727 -9.2366 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 73 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 27 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 33 73 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 37 71 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 38 39 2 0 0 0 38 75 1 0 0 0 73 74 1 0 0 0 M CHG 2 73 1 75 -1 M END > ZINC03758833 > 19_R_73_5_21_20 > -8.54108 > 6.59928e-05 > 1 > 19_R_73_5_21_20 $$$$ ZINC03758834 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 -3.6127 2.1783 -1.1399 C 0 0 0 0 0 0 -2.5362 1.4305 -0.5789 O 0 0 0 0 0 0 -1.3578 2.0918 -0.3013 C 0 0 0 0 0 0 -1.3005 3.4989 -0.1857 C 0 0 0 0 0 0 -0.0752 4.1708 0.0045 C 0 0 0 0 0 0 1.1084 3.4169 0.1319 C 0 0 0 0 0 0 1.0725 2.0031 0.0681 C 0 0 0 0 0 0 -0.1604 1.3439 -0.1433 C 0 0 0 0 0 0 -0.1147 -0.0297 -0.2234 O 0 0 0 0 0 0 -1.1030 -0.7553 0.4975 C 0 0 0 0 0 0 -0.5940 -2.1117 0.9525 C 0 0 0 0 0 0 -1.5076 -3.1551 1.2113 C 0 0 0 0 0 0 -1.0451 -4.4105 1.6531 C 0 0 0 0 0 0 0.3336 -4.6262 1.8436 C 0 0 0 0 0 0 1.2492 -3.5854 1.5945 C 0 0 0 0 0 0 0.7862 -2.3302 1.1530 C 0 0 0 0 0 0 2.1918 1.2063 0.1997 O 0 0 0 0 0 0 3.4332 1.8158 0.5166 C 0 0 0 0 0 0 -0.0213 5.6979 0.0490 C 0 0 2 0 0 0 1.0219 5.9792 -0.1015 H 0 0 0 0 0 0 -0.4287 6.2324 1.4208 C 0 0 0 0 0 0 -1.7693 6.1629 1.8595 C 0 0 0 0 0 0 -2.1338 6.6779 3.1175 C 0 0 0 0 0 0 -1.1750 7.2703 3.9680 C 0 0 0 0 0 0 0.1641 7.3331 3.5238 C 0 0 0 0 0 0 0.5365 6.8224 2.2652 C 0 0 0 0 0 0 -1.5626 7.8113 5.2848 C 0 0 0 0 0 0 -0.7457 7.6101 6.4209 C 0 0 0 0 0 0 -1.1140 8.1263 7.6788 C 0 0 0 0 0 0 -2.3095 8.8547 7.8181 C 0 0 0 0 0 0 -3.1339 9.0631 6.6973 C 0 0 0 0 0 0 -2.7613 8.5439 5.4421 C 0 0 0 0 0 0 -0.8477 7.8268 -1.0637 C 0 0 0 0 0 0 -2.0276 8.3103 -1.9486 C 0 0 0 0 0 0 -2.4645 7.2664 -3.0131 C 0 0 0 0 0 0 -1.1948 6.5758 -3.5548 C 0 0 0 0 0 0 -0.4387 5.8090 -2.4392 C 0 0 0 0 0 0 -3.4017 6.1938 -2.4256 C 0 0 0 0 0 0 -3.3160 6.0267 -1.1858 O 0 0 0 0 0 0 -4.0716 2.8365 -0.4011 H 0 0 0 0 0 0 -3.2939 2.7734 -1.9978 H 0 0 0 0 0 0 -4.3847 1.4927 -1.4883 H 0 0 0 0 0 0 -2.2058 4.0772 -0.2756 H 0 0 0 0 0 0 2.0408 3.9364 0.2866 H 0 0 0 0 0 0 -1.4360 -0.2049 1.3794 H 0 0 0 0 0 0 -1.9700 -0.9146 -0.1441 H 0 0 0 0 0 0 -2.5664 -2.9933 1.0690 H 0 0 0 0 0 0 -1.7486 -5.2073 1.8459 H 0 0 0 0 0 0 0.6886 -5.5891 2.1815 H 0 0 0 0 0 0 2.3069 -3.7478 1.7412 H 0 0 0 0 0 0 1.4917 -1.5329 0.9647 H 0 0 0 0 0 0 4.1915 1.0416 0.6338 H 0 0 0 0 0 0 3.7645 2.4824 -0.2804 H 0 0 0 0 0 0 3.3790 2.3682 1.4556 H 0 0 0 0 0 0 -2.5388 5.7239 1.2383 H 0 0 0 0 0 0 -3.1655 6.6070 3.4324 H 0 0 0 0 0 0 0.9154 7.7874 4.1538 H 0 0 0 0 0 0 1.5712 6.8886 1.9619 H 0 0 0 0 0 0 0.1694 7.0430 6.3343 H 0 0 0 0 0 0 -0.4805 7.9594 8.5379 H 0 0 0 0 0 0 -2.5950 9.2503 8.7823 H 0 0 0 0 0 0 -4.0534 9.6213 6.7990 H 0 0 0 0 0 0 -3.4032 8.7187 4.5908 H 0 0 0 0 0 0 -0.9961 8.2259 -0.0607 H 0 0 0 0 0 0 0.0937 8.2425 -1.4248 H 0 0 0 0 0 0 -1.7576 9.2467 -2.4369 H 0 0 0 0 0 0 -2.8835 8.5571 -1.3161 H 0 0 0 0 0 0 -3.0072 7.7613 -3.8196 H 0 0 0 0 0 0 -0.5435 7.3281 -4.0000 H 0 0 0 0 0 0 -1.4562 5.8911 -4.3645 H 0 0 0 0 0 0 0.6349 5.8370 -2.6267 H 0 0 0 0 0 0 -0.7378 4.7617 -2.4968 H 0 0 0 0 0 0 -0.7527 6.3414 -1.0769 N 0 3 0 0 0 0 -1.7493 6.0811 -0.9541 H 0 0 0 0 0 0 -3.9148 5.3982 -3.2254 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 73 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 27 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 33 73 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 37 71 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 38 39 2 0 0 0 38 75 1 0 0 0 73 74 1 0 0 0 M CHG 2 73 1 75 -1 M END > ZINC03758834 > 19_S_73_5_21_20 > -44.7168 > 9.2545e-05 > 1 > 19_S_73_5_21_20 $$$$ ZINC03759358 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -0.5367 1.5398 -0.7801 C 0 0 0 0 0 0 -0.3228 0.0344 -0.6166 C 0 0 0 0 0 0 -1.5870 -0.5701 -0.3933 O 0 0 0 0 0 0 -1.6605 -1.9392 -0.2442 C 0 0 0 0 0 0 -0.5291 -2.7920 -0.2475 C 0 0 0 0 0 0 -0.6707 -4.1875 -0.0907 C 0 0 0 0 0 0 -1.9645 -4.7321 0.0677 C 0 0 0 0 0 0 -3.0923 -3.8922 0.0764 C 0 0 0 0 0 0 -2.9499 -2.4920 -0.0775 C 0 0 0 0 0 0 -4.0082 -1.6090 -0.0762 O 0 0 0 0 0 0 -5.3281 -2.1138 0.0806 C 0 0 0 0 0 0 -6.3773 -1.0158 0.0494 C 0 0 0 0 0 0 -7.6885 -1.2919 0.4914 C 0 0 0 0 0 0 -8.6764 -0.2880 0.4571 C 0 0 0 0 0 0 -8.3586 0.9969 -0.0235 C 0 0 0 0 0 0 -7.0531 1.2768 -0.4711 C 0 0 0 0 0 0 -6.0654 0.2729 -0.4369 C 0 0 0 0 0 0 0.5755 -5.0741 -0.0837 C 0 0 2 0 0 0 1.4291 -4.4142 0.0837 H 0 0 0 0 0 0 0.7944 -5.7398 -1.4422 C 0 0 0 0 0 0 -0.1308 -6.6734 -1.9609 C 0 0 0 0 0 0 0.1046 -7.2938 -3.2026 C 0 0 0 0 0 0 1.2612 -6.9992 -3.9563 C 0 0 0 0 0 0 2.1795 -6.0632 -3.4337 C 0 0 0 0 0 0 1.9529 -5.4401 -2.1917 C 0 0 0 0 0 0 1.5036 -7.6526 -5.2562 C 0 0 0 0 0 0 1.9859 -6.9128 -6.3601 C 0 0 0 0 0 0 2.2184 -7.5346 -7.6025 C 0 0 0 0 0 0 1.9718 -8.9109 -7.7578 C 0 0 0 0 0 0 1.4921 -9.6611 -6.6686 C 0 0 0 0 0 0 1.2600 -9.0343 -5.4288 C 0 0 0 0 0 0 1.7594 -6.9744 1.0441 C 0 0 0 0 0 0 1.5530 -8.0876 2.0704 C 0 0 0 0 0 0 1.2869 -7.5342 3.4856 C 0 0 0 0 0 0 0.1985 -6.4404 3.4629 C 0 0 0 0 0 0 0.4696 -5.3895 2.3891 C 0 0 0 0 0 0 0.8673 -8.6808 4.4124 C 0 0 0 0 0 0 -0.0035 -8.4264 5.2675 O 0 0 0 0 0 0 0.4080 2.0547 -0.9544 H 0 0 0 0 0 0 -1.1948 1.7503 -1.6236 H 0 0 0 0 0 0 -0.9931 1.9677 0.1129 H 0 0 0 0 0 0 0.1402 -0.3699 -1.5181 H 0 0 0 0 0 0 0.3431 -0.1510 0.2274 H 0 0 0 0 0 0 0.4606 -2.3824 -0.3767 H 0 0 0 0 0 0 -2.1192 -5.7937 0.1918 H 0 0 0 0 0 0 -4.0632 -4.3469 0.2039 H 0 0 0 0 0 0 -5.5573 -2.8186 -0.7201 H 0 0 0 0 0 0 -5.4112 -2.6404 1.0327 H 0 0 0 0 0 0 -7.9404 -2.2756 0.8601 H 0 0 0 0 0 0 -9.6783 -0.5034 0.7995 H 0 0 0 0 0 0 -9.1158 1.7674 -0.0495 H 0 0 0 0 0 0 -6.8078 2.2617 -0.8412 H 0 0 0 0 0 0 -5.0665 0.4972 -0.7837 H 0 0 0 0 0 0 -1.0315 -6.9310 -1.4248 H 0 0 0 0 0 0 -0.6188 -7.9990 -3.5880 H 0 0 0 0 0 0 3.0761 -5.8270 -3.9897 H 0 0 0 0 0 0 2.6831 -4.7311 -1.8277 H 0 0 0 0 0 0 2.1717 -5.8534 -6.2614 H 0 0 0 0 0 0 2.5842 -6.9546 -8.4375 H 0 0 0 0 0 0 2.1499 -9.3903 -8.7099 H 0 0 0 0 0 0 1.3037 -10.7190 -6.7830 H 0 0 0 0 0 0 0.9002 -9.6281 -4.6013 H 0 0 0 0 0 0 1.8926 -7.4520 0.0733 H 0 0 0 0 0 0 2.6829 -6.4327 1.2551 H 0 0 0 0 0 0 2.4319 -8.7356 2.0911 H 0 0 0 0 0 0 0.7241 -8.7298 1.7647 H 0 0 0 0 0 0 2.2095 -7.1187 3.8916 H 0 0 0 0 0 0 0.1417 -5.9634 4.4437 H 0 0 0 0 0 0 -0.7814 -6.8945 3.3000 H 0 0 0 0 0 0 1.3777 -4.8333 2.6280 H 0 0 0 0 0 0 -0.3492 -4.6703 2.4159 H 0 0 0 0 0 0 0.6009 -6.0379 1.0549 N 0 3 0 0 0 0 -0.2148 -6.6216 0.9501 H 0 0 0 0 0 0 1.3912 -9.7901 4.1943 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 72 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 56 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 32 72 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 36 72 1 0 0 0 37 38 2 0 0 0 37 74 1 0 0 0 72 73 1 0 0 0 M CHG 2 72 1 74 -1 M END > ZINC03759358 > 18_S_72_6_20_19 > -16.392 > 8.32072e-05 > 1 > 18_S_72_6_20_19 $$$$ ZINC03759482 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 5.2267 -1.8273 -5.0991 C 0 0 0 0 0 0 4.7953 -1.5521 -3.7754 O 0 0 0 0 0 0 5.6120 -1.9018 -2.7206 C 0 0 0 0 0 0 6.8483 -2.5764 -2.8760 C 0 0 0 0 0 0 7.6414 -2.9072 -1.7564 C 0 0 0 0 0 0 7.1882 -2.5528 -0.4662 C 0 0 0 0 0 0 5.9604 -1.8871 -0.3029 C 0 0 0 0 0 0 5.1630 -1.5584 -1.4258 C 0 0 0 0 0 0 3.9496 -0.9100 -1.3404 O 0 0 0 0 0 0 3.4540 -0.5397 -0.0600 C 0 0 0 0 0 0 2.1142 0.1714 -0.1391 C 0 0 0 0 0 0 1.6536 0.7178 -1.3571 C 0 0 0 0 0 0 0.4149 1.3866 -1.4115 C 0 0 0 0 0 0 -0.3678 1.5166 -0.2481 C 0 0 0 0 0 0 0.0896 0.9788 0.9703 C 0 0 0 0 0 0 1.3283 0.3100 1.0247 C 0 0 0 0 0 0 8.9627 -3.6494 -1.9629 C 0 0 1 0 0 0 8.9337 -4.0668 -2.9714 H 0 0 0 0 0 0 10.1535 -2.6921 -1.9174 C 0 0 0 0 0 0 10.4814 -1.9821 -0.7405 C 0 0 0 0 0 0 11.5986 -1.1258 -0.7140 C 0 0 0 0 0 0 12.4120 -0.9542 -1.8548 C 0 0 0 0 0 0 12.0768 -1.6639 -3.0280 C 0 0 0 0 0 0 10.9627 -2.5242 -3.0623 C 0 0 0 0 0 0 13.5819 -0.0566 -1.8216 C 0 0 0 0 0 0 13.8599 0.8114 -2.9021 C 0 0 0 0 0 0 14.9767 1.6694 -2.8728 C 0 0 0 0 0 0 15.8349 1.6699 -1.7580 C 0 0 0 0 0 0 15.5720 0.8115 -0.6748 C 0 0 0 0 0 0 14.4532 -0.0436 -0.7085 C 0 0 0 0 0 0 8.0029 -5.8074 -1.1587 C 0 0 0 0 0 0 8.0748 -6.8075 -0.0074 C 0 0 0 0 0 0 9.4388 -7.5275 0.0453 C 0 0 0 0 0 0 10.6055 -6.5211 -0.0306 C 0 0 0 0 0 0 10.4324 -5.5209 -1.1729 C 0 0 0 0 0 0 9.5555 -8.3490 1.3341 C 0 0 0 0 0 0 10.7104 -8.6048 1.7259 O 0 0 0 0 0 0 6.1651 -1.3200 -5.3271 H 0 0 0 0 0 0 5.3410 -2.8989 -5.2668 H 0 0 0 0 0 0 4.4774 -1.4632 -5.8021 H 0 0 0 0 0 0 7.2033 -2.8418 -3.8597 H 0 0 0 0 0 0 7.7622 -2.7868 0.4182 H 0 0 0 0 0 0 5.6480 -1.6374 0.6999 H 0 0 0 0 0 0 4.1590 0.1295 0.4356 H 0 0 0 0 0 0 3.3344 -1.4293 0.5606 H 0 0 0 0 0 0 2.2479 0.6240 -2.2550 H 0 0 0 0 0 0 0.0661 1.7995 -2.3469 H 0 0 0 0 0 0 -1.3181 2.0292 -0.2904 H 0 0 0 0 0 0 -0.5101 1.0796 1.8635 H 0 0 0 0 0 0 1.6731 -0.0985 1.9635 H 0 0 0 0 0 0 9.8900 -2.0767 0.1573 H 0 0 0 0 0 0 11.8291 -0.5837 0.1927 H 0 0 0 0 0 0 12.6893 -1.5541 -3.9121 H 0 0 0 0 0 0 10.7434 -3.0502 -3.9807 H 0 0 0 0 0 0 13.2065 0.8310 -3.7619 H 0 0 0 0 0 0 15.1738 2.3293 -3.7054 H 0 0 0 0 0 0 16.6926 2.3269 -1.7335 H 0 0 0 0 0 0 16.2300 0.8069 0.1823 H 0 0 0 0 0 0 14.2724 -0.7022 0.1283 H 0 0 0 0 0 0 7.0274 -5.3229 -1.1157 H 0 0 0 0 0 0 8.0464 -6.3313 -2.1151 H 0 0 0 0 0 0 7.2770 -7.5466 -0.1068 H 0 0 0 0 0 0 7.8866 -6.2979 0.9402 H 0 0 0 0 0 0 9.5104 -8.2288 -0.7864 H 0 0 0 0 0 0 11.5463 -7.0616 -0.1553 H 0 0 0 0 0 0 10.6970 -5.9915 0.9202 H 0 0 0 0 0 0 10.5070 -6.0299 -2.1353 H 0 0 0 0 0 0 11.2704 -4.8256 -1.1218 H 0 0 0 0 0 0 9.1192 -4.8266 -1.0597 N 0 3 0 0 0 0 9.0882 -4.4671 -0.1179 H 0 0 0 0 0 0 8.4925 -8.6432 1.9151 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 18 1 0 0 0 17 19 1 0 0 0 17 69 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 25 1 0 0 0 23 24 1 0 0 0 23 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 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 71 1 0 0 0 69 70 1 0 0 0 M CHG 2 69 1 71 -1 M END > ZINC03759482 > 17_R_69_5_19_18 > -14.2093 > 6.33634e-05 > 1 > 17_R_69_5_19_18 $$$$ ZINC03759483 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 4.9387 -2.2085 -5.0076 C 0 0 0 0 0 0 4.6379 -1.7788 -3.6889 O 0 0 0 0 0 0 5.5216 -2.0744 -2.6723 C 0 0 0 0 0 0 6.7542 -2.7433 -2.8743 C 0 0 0 0 0 0 7.6174 -3.0188 -1.7922 C 0 0 0 0 0 0 7.2356 -2.6205 -0.4918 C 0 0 0 0 0 0 6.0160 -1.9523 -0.2832 C 0 0 0 0 0 0 5.1516 -1.6727 -1.3692 C 0 0 0 0 0 0 3.9444 -1.0202 -1.2393 O 0 0 0 0 0 0 3.5242 -0.5977 0.0518 C 0 0 0 0 0 0 2.1731 0.0957 0.0250 C 0 0 0 0 0 0 1.3120 -0.0360 -1.0865 C 0 0 0 0 0 0 0.0560 0.6020 -1.0908 C 0 0 0 0 0 0 -0.3478 1.3712 0.0175 C 0 0 0 0 0 0 0.5045 1.5009 1.1309 C 0 0 0 0 0 0 1.7606 0.8629 1.1351 C 0 0 0 0 0 0 8.9470 -3.7290 -2.0519 C 0 0 2 0 0 0 9.1408 -3.6497 -3.1234 H 0 0 0 0 0 0 8.8548 -5.2207 -1.7311 C 0 0 0 0 0 0 8.6154 -5.6760 -0.4150 C 0 0 0 0 0 0 8.5608 -7.0554 -0.1382 C 0 0 0 0 0 0 8.7402 -8.0112 -1.1613 C 0 0 0 0 0 0 8.9757 -7.5493 -2.4742 C 0 0 0 0 0 0 9.0342 -6.1717 -2.7592 C 0 0 0 0 0 0 8.6830 -9.4551 -0.8659 C 0 0 0 0 0 0 7.9995 -10.3441 -1.7266 C 0 0 0 0 0 0 7.9437 -11.7236 -1.4468 C 0 0 0 0 0 0 8.5746 -12.2347 -0.2979 C 0 0 0 0 0 0 9.2592 -11.3630 0.5685 C 0 0 0 0 0 0 9.3109 -9.9842 0.2847 C 0 0 0 0 0 0 11.4044 -3.7704 -1.5561 C 0 0 0 0 0 0 12.4602 -3.1676 -0.6303 C 0 0 0 0 0 0 12.6214 -1.6478 -0.8409 C 0 0 0 0 0 0 11.2526 -0.9351 -0.8418 C 0 0 0 0 0 0 10.2534 -1.6223 -1.7693 C 0 0 0 0 0 0 13.5187 -1.0717 0.2602 C 0 0 0 0 0 0 13.2252 0.0595 0.6943 O 0 0 0 0 0 0 4.1265 -1.9155 -5.6729 H 0 0 0 0 0 0 5.8522 -1.7434 -5.3800 H 0 0 0 0 0 0 5.0331 -3.2938 -5.0623 H 0 0 0 0 0 0 7.0469 -3.0574 -3.8642 H 0 0 0 0 0 0 7.8654 -2.8101 0.3648 H 0 0 0 0 0 0 5.7628 -1.6612 0.7251 H 0 0 0 0 0 0 4.2569 0.0946 0.4699 H 0 0 0 0 0 0 3.4462 -1.4564 0.7203 H 0 0 0 0 0 0 1.6127 -0.6253 -1.9413 H 0 0 0 0 0 0 -0.5971 0.5005 -1.9455 H 0 0 0 0 0 0 -1.3111 1.8608 0.0135 H 0 0 0 0 0 0 0.1944 2.0899 1.9820 H 0 0 0 0 0 0 2.4081 0.9658 1.9937 H 0 0 0 0 0 0 8.4692 -4.9859 0.4018 H 0 0 0 0 0 0 8.3677 -7.3854 0.8732 H 0 0 0 0 0 0 9.1233 -8.2628 -3.2730 H 0 0 0 0 0 0 9.2192 -5.8616 -3.7780 H 0 0 0 0 0 0 7.5016 -9.9677 -2.6081 H 0 0 0 0 0 0 7.4146 -12.3896 -2.1130 H 0 0 0 0 0 0 8.5336 -13.2928 -0.0814 H 0 0 0 0 0 0 9.7472 -11.7518 1.4507 H 0 0 0 0 0 0 9.8489 -9.3314 0.9565 H 0 0 0 0 0 0 11.3245 -4.8287 -1.3072 H 0 0 0 0 0 0 11.7375 -3.7178 -2.5939 H 0 0 0 0 0 0 13.4195 -3.6628 -0.7958 H 0 0 0 0 0 0 12.2036 -3.3694 0.4119 H 0 0 0 0 0 0 13.1256 -1.4649 -1.7901 H 0 0 0 0 0 0 11.3848 0.1060 -1.1438 H 0 0 0 0 0 0 10.8523 -0.8976 0.1738 H 0 0 0 0 0 0 10.5816 -1.5349 -2.8065 H 0 0 0 0 0 0 9.3094 -1.0820 -1.6974 H 0 0 0 0 0 0 10.1065 -3.0566 -1.3966 N 0 3 0 0 0 0 9.9170 -3.0665 -0.4061 H 0 0 0 0 0 0 14.4346 -1.8095 0.6717 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 18 1 0 0 0 17 19 1 0 0 0 17 69 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 25 1 0 0 0 23 24 1 0 0 0 23 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 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 71 1 0 0 0 69 70 1 0 0 0 M CHG 2 69 1 71 -1 M END > ZINC03759483 > 17_S_69_5_19_18 > -14.2093 > 5.59887e-05 > 1 > 17_S_69_5_19_18 $$$$ ZINC03760024 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 7.0530 10.0529 -3.1844 C 0 0 0 0 0 0 7.5005 8.8930 -3.8701 O 0 0 0 0 0 0 7.2498 7.6556 -3.3157 C 0 0 0 0 0 0 6.7384 7.4711 -2.0091 C 0 0 0 0 0 0 6.5082 6.1746 -1.4984 C 0 0 0 0 0 0 6.7857 5.0522 -2.3100 C 0 0 0 0 0 0 7.2922 5.2161 -3.6204 C 0 0 0 0 0 0 7.5315 6.5189 -4.1067 C 0 0 0 0 0 0 8.0119 6.6671 -5.3810 O 0 0 0 0 0 0 9.4058 6.9288 -5.4409 C 0 0 0 0 0 0 9.9270 6.8980 -6.8653 C 0 0 0 0 0 0 9.3922 5.9821 -7.7959 C 0 0 0 0 0 0 9.8896 5.9368 -9.1131 C 0 0 0 0 0 0 10.9289 6.8034 -9.5034 C 0 0 0 0 0 0 11.4716 7.7136 -8.5756 C 0 0 0 0 0 0 10.9737 7.7588 -7.2582 C 0 0 0 0 0 0 7.5920 4.1650 -4.4606 O 0 0 0 0 0 0 7.1126 2.8712 -4.1259 C 0 0 0 0 0 0 5.9826 6.0100 -0.0706 C 0 0 1 0 0 0 5.6485 6.9997 0.2484 H 0 0 0 0 0 0 4.7510 5.1043 -0.0206 C 0 0 0 0 0 0 3.4635 5.6803 -0.0627 C 0 0 0 0 0 0 2.3154 4.8670 -0.0110 C 0 0 0 0 0 0 2.4230 3.4634 0.0892 C 0 0 0 0 0 0 3.7127 2.8920 0.1343 C 0 0 0 0 0 0 4.8660 3.6976 0.0784 C 0 0 0 0 0 0 1.2187 2.6149 0.1471 C 0 0 0 0 0 0 1.1298 1.5474 1.0691 C 0 0 0 0 0 0 -0.0196 0.7351 1.1268 C 0 0 0 0 0 0 -1.0991 0.9803 0.2585 C 0 0 0 0 0 0 -1.0257 2.0395 -0.6646 C 0 0 0 0 0 0 0.1254 2.8498 -0.7172 C 0 0 0 0 0 0 8.3690 6.2247 0.7193 C 0 0 0 0 0 0 9.4140 5.6202 1.6709 C 0 0 0 0 0 0 8.9694 5.7498 3.1309 C 0 0 0 0 0 0 7.5597 5.1584 3.3208 C 0 0 2 0 0 0 7.5996 4.0763 3.1932 H 0 0 0 0 0 0 6.5615 5.7646 2.3170 C 0 0 0 0 0 0 7.0736 5.4074 4.7508 C 0 0 0 0 0 0 5.9614 5.9590 4.8805 O 0 0 0 0 0 0 7.2472 10.9303 -3.8014 H 0 0 0 0 0 0 5.9796 10.0166 -2.9936 H 0 0 0 0 0 0 7.5858 10.1896 -2.2427 H 0 0 0 0 0 0 6.5206 8.3245 -1.3850 H 0 0 0 0 0 0 6.6085 4.0622 -1.9236 H 0 0 0 0 0 0 9.6217 7.9021 -4.9984 H 0 0 0 0 0 0 9.9524 6.1811 -4.8638 H 0 0 0 0 0 0 8.5957 5.3152 -7.4970 H 0 0 0 0 0 0 9.4730 5.2370 -9.8229 H 0 0 0 0 0 0 11.3100 6.7692 -10.5139 H 0 0 0 0 0 0 12.2701 8.3771 -8.8747 H 0 0 0 0 0 0 11.3960 8.4581 -6.5515 H 0 0 0 0 0 0 7.3114 2.1907 -4.9540 H 0 0 0 0 0 0 7.6200 2.4742 -3.2461 H 0 0 0 0 0 0 6.0352 2.8740 -3.9537 H 0 0 0 0 0 0 3.3386 6.7517 -0.1343 H 0 0 0 0 0 0 1.3379 5.3281 -0.0344 H 0 0 0 0 0 0 3.8166 1.8183 0.2071 H 0 0 0 0 0 0 5.8280 3.2092 0.1151 H 0 0 0 0 0 0 1.9445 1.3535 1.7516 H 0 0 0 0 0 0 -0.0739 -0.0733 1.8418 H 0 0 0 0 0 0 -1.9822 0.3590 0.3027 H 0 0 0 0 0 0 -1.8526 2.2311 -1.3330 H 0 0 0 0 0 0 0.1689 3.6551 -1.4358 H 0 0 0 0 0 0 8.7359 6.0751 -0.2961 H 0 0 0 0 0 0 8.2981 7.3028 0.8754 H 0 0 0 0 0 0 9.5792 4.5683 1.4323 H 0 0 0 0 0 0 10.3765 6.1168 1.5370 H 0 0 0 0 0 0 9.6789 5.2427 3.7884 H 0 0 0 0 0 0 8.9742 6.7975 3.4381 H 0 0 0 0 0 0 6.4130 6.8258 2.5302 H 0 0 0 0 0 0 5.5910 5.2850 2.4596 H 0 0 0 0 0 0 7.0270 5.6003 0.9153 N 0 3 1 0 0 0 7.1518 4.6089 0.7910 H 0 0 0 0 0 0 7.8390 5.0495 5.6640 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 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 45 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 73 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 33 73 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 38 73 1 0 0 0 39 40 2 0 0 0 39 75 1 0 0 0 73 74 1 0 0 0 M CHG 2 73 1 75 -1 M END > ZINC03760024 > 19_R_73_5_21_20 > 36_R_39_38_35_37 > 73_S_19_38_33_74 > -0.604281 > 8.60018e-05 > 1 > 19_R_73_5_21_20 > 36_R_39_38_35_37 > 73_S_19_38_33_74 $$$$ ZINC03763387 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -2.3649 -4.4755 1.8245 C 0 0 0 0 0 0 -3.2411 -4.0513 0.7914 O 0 0 0 0 0 0 -2.7193 -3.3696 -0.2878 C 0 0 0 0 0 0 -1.3630 -2.9713 -0.3818 C 0 0 0 0 0 0 -0.8885 -2.2668 -1.5100 C 0 0 0 0 0 0 -1.7864 -1.9666 -2.5570 C 0 0 0 0 0 0 -3.1339 -2.3599 -2.4729 C 0 0 0 0 0 0 -3.6114 -3.0600 -1.3387 C 0 0 0 0 0 0 -4.9187 -3.4688 -1.1851 O 0 0 0 0 0 0 -5.8387 -3.2506 -2.2472 C 0 0 0 0 0 0 -7.2234 -3.7939 -1.9388 C 0 0 0 0 0 0 -8.3153 -3.4189 -2.7501 C 0 0 0 0 0 0 -9.6040 -3.9229 -2.4852 C 0 0 0 0 0 0 -9.8066 -4.8081 -1.4090 C 0 0 0 0 0 0 -8.7199 -5.1902 -0.5992 C 0 0 0 0 0 0 -7.4313 -4.6864 -0.8642 C 0 0 0 0 0 0 0.5759 -1.8242 -1.5626 C 0 0 1 0 0 0 1.0819 -2.3375 -0.7420 H 0 0 0 0 0 0 1.2630 -2.2867 -2.8484 C 0 0 0 0 0 0 1.1761 -1.5402 -4.0468 C 0 0 0 0 0 0 1.8331 -1.9838 -5.2103 C 0 0 0 0 0 0 2.5859 -3.1777 -5.2107 C 0 0 0 0 0 0 2.6670 -3.9186 -4.0122 C 0 0 0 0 0 0 2.0169 -3.4797 -2.8431 C 0 0 0 0 0 0 3.2721 -3.6376 -6.4320 C 0 0 0 0 0 0 3.2238 -4.9952 -6.8218 C 0 0 0 0 0 0 3.8777 -5.4367 -7.9889 C 0 0 0 0 0 0 4.5931 -4.5221 -8.7835 C 0 0 0 0 0 0 4.6519 -3.1676 -8.4073 C 0 0 0 0 0 0 3.9949 -2.7312 -7.2403 C 0 0 0 0 0 0 -0.0905 0.2094 -0.2313 C 0 0 0 0 0 0 0.0586 1.7372 -0.1489 C 0 0 0 0 0 0 1.5216 2.1367 0.0664 C 0 0 0 0 0 0 2.4199 1.4948 -1.0076 C 0 0 2 0 0 0 2.2032 1.9432 -1.9775 H 0 0 0 0 0 0 2.2022 -0.0282 -1.0784 C 0 0 0 0 0 0 3.8909 1.7967 -0.7110 C 0 0 0 0 0 0 4.6659 0.8204 -0.6466 O 0 0 0 0 0 0 -2.9320 -5.0393 2.5653 H 0 0 0 0 0 0 -1.5821 -5.1314 1.4412 H 0 0 0 0 0 0 -1.9106 -3.6261 2.3361 H 0 0 0 0 0 0 -0.6731 -3.2009 0.4157 H 0 0 0 0 0 0 -1.4617 -1.4381 -3.4405 H 0 0 0 0 0 0 -3.7865 -2.1130 -3.2965 H 0 0 0 0 0 0 -5.9284 -2.1811 -2.4434 H 0 0 0 0 0 0 -5.4823 -3.7356 -3.1572 H 0 0 0 0 0 0 -8.1675 -2.7422 -3.5790 H 0 0 0 0 0 0 -10.4375 -3.6314 -3.1079 H 0 0 0 0 0 0 -10.7947 -5.1951 -1.2052 H 0 0 0 0 0 0 -8.8731 -5.8708 0.2259 H 0 0 0 0 0 0 -6.6035 -4.9877 -0.2377 H 0 0 0 0 0 0 0.6136 -0.6204 -4.1005 H 0 0 0 0 0 0 1.7551 -1.4036 -6.1192 H 0 0 0 0 0 0 3.2487 -4.8294 -3.9850 H 0 0 0 0 0 0 2.1085 -4.0724 -1.9438 H 0 0 0 0 0 0 2.6736 -5.7085 -6.2259 H 0 0 0 0 0 0 3.8304 -6.4777 -8.2741 H 0 0 0 0 0 0 5.0980 -4.8587 -9.6776 H 0 0 0 0 0 0 5.2052 -2.4626 -9.0109 H 0 0 0 0 0 0 4.0606 -1.6902 -6.9587 H 0 0 0 0 0 0 0.1656 -0.2449 0.7277 H 0 0 0 0 0 0 -1.1453 -0.0009 -0.4085 H 0 0 0 0 0 0 -0.3160 2.2034 -1.0616 H 0 0 0 0 0 0 -0.5512 2.1311 0.6659 H 0 0 0 0 0 0 1.6246 3.2236 0.0388 H 0 0 0 0 0 0 1.8570 1.8301 1.0592 H 0 0 0 0 0 0 2.5464 -0.4999 -0.1551 H 0 0 0 0 0 0 2.8266 -0.4302 -1.8786 H 0 0 0 0 0 0 0.7726 -0.3664 -1.3051 N 0 3 1 0 0 0 0.5190 0.1020 -2.1596 H 0 0 0 0 0 0 4.1858 2.9942 -0.5462 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 69 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 25 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 55 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 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 37 38 2 0 0 0 37 71 1 0 0 0 69 70 1 0 0 0 M CHG 2 69 1 71 -1 M END > ZINC03763387 > 17_R_69_5_19_18 > 34_R_37_36_33_35 > 69_S_17_36_31_70 > -6.32796 > 0.000100576 > 1 > 17_R_69_5_19_18 > 34_R_37_36_33_35 > 69_S_17_36_31_70 $$$$ ZINC03770649 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -4.4240 4.2378 -1.1041 C 0 0 0 0 0 0 -4.3570 2.7167 -1.1398 C 0 0 0 0 0 0 -3.2582 1.9903 -1.4725 C 0 0 0 0 0 0 -3.3267 0.4638 -1.5380 C 0 0 2 0 0 0 -3.0779 0.2076 -2.5703 H 0 0 0 0 0 0 -4.6938 -0.0720 -1.3289 N 0 0 0 0 0 0 -4.9935 -1.3856 -1.4198 C 0 0 0 0 0 0 -4.1932 -2.2316 -1.8206 O 0 0 0 0 0 0 -6.3616 -1.6770 -1.0159 C 0 0 0 0 0 0 -6.8468 -2.9367 -0.9666 C 0 0 0 0 0 0 -8.2089 -3.3786 -0.6104 C 0 0 0 0 0 0 -9.3515 -2.6362 -0.9856 C 0 0 0 0 0 0 -10.6400 -3.0666 -0.6215 C 0 0 0 0 0 0 -10.7978 -4.2462 0.1255 C 0 0 0 0 0 0 -9.6681 -4.9944 0.5048 C 0 0 0 0 0 0 -8.3651 -4.5686 0.1420 C 0 0 0 0 0 0 -7.2180 -5.2520 0.4905 O 0 0 0 0 0 0 -7.3396 -6.4591 1.2272 C 0 0 0 0 0 0 -5.9954 -7.0066 1.4612 C 0 0 0 0 0 0 -4.8697 -7.4442 1.6412 C 0 0 0 0 0 0 -7.1759 -0.1840 -0.5600 S 0 0 0 0 0 0 -5.7083 0.7862 -0.9126 C 0 0 0 0 0 0 -5.5506 2.0687 -0.8124 N 0 0 0 0 0 0 -2.2700 -0.1920 -0.6451 C 0 0 0 0 0 0 -2.4721 -0.2899 0.7482 C 0 0 0 0 0 0 -1.4913 -0.8752 1.5720 C 0 0 0 0 0 0 -0.2860 -1.3681 1.0133 C 0 0 0 0 0 0 -0.0895 -1.2599 -0.3772 C 0 0 0 0 0 0 -1.0698 -0.6777 -1.2027 C 0 0 0 0 0 0 0.7261 -1.9523 1.7430 O 0 0 0 0 0 0 0.5396 -2.1078 3.1416 C 0 0 0 0 0 0 -2.0035 2.6266 -1.8674 C 0 0 0 0 0 0 -1.5032 2.5068 -2.9840 O 0 0 0 0 0 0 -1.4580 3.3298 -0.8574 N 0 0 0 0 0 0 -0.2581 4.0900 -0.8282 C 0 0 0 0 0 0 0.8068 3.9140 -1.7450 C 0 0 0 0 0 0 1.9739 4.6949 -1.6372 C 0 0 0 0 0 0 2.0932 5.6517 -0.6121 C 0 0 0 0 0 0 1.0443 5.8239 0.3101 C 0 0 0 0 0 0 -0.1233 5.0435 0.2042 C 0 0 0 0 0 0 -3.9847 4.6732 -2.0028 H 0 0 0 0 0 0 -5.4577 4.5823 -1.0498 H 0 0 0 0 0 0 -3.8987 4.6305 -0.2336 H 0 0 0 0 0 0 -6.1838 -3.7400 -1.2620 H 0 0 0 0 0 0 -9.2524 -1.7396 -1.5777 H 0 0 0 0 0 0 -11.5064 -2.4940 -0.9198 H 0 0 0 0 0 0 -11.7861 -4.5803 0.4062 H 0 0 0 0 0 0 -9.8294 -5.8941 1.0778 H 0 0 0 0 0 0 -7.8087 -6.2850 2.1965 H 0 0 0 0 0 0 -7.9174 -7.2024 0.6762 H 0 0 0 0 0 0 -3.8801 -7.8147 1.7870 H 0 0 0 0 0 0 -3.3820 0.0838 1.1939 H 0 0 0 0 0 0 -1.6873 -0.9344 2.6312 H 0 0 0 0 0 0 0.8255 -1.6304 -0.8154 H 0 0 0 0 0 0 -0.8931 -0.6049 -2.2666 H 0 0 0 0 0 0 1.4142 -2.5984 3.5685 H 0 0 0 0 0 0 0.4278 -1.1431 3.6381 H 0 0 0 0 0 0 -0.3281 -2.7314 3.3611 H 0 0 0 0 0 0 -2.0061 3.3471 -0.0132 H 0 0 0 0 0 0 0.7571 3.1791 -2.5345 H 0 0 0 0 0 0 2.7798 4.5544 -2.3428 H 0 0 0 0 0 0 2.9901 6.2491 -0.5316 H 0 0 0 0 0 0 1.1360 6.5549 1.1002 H 0 0 0 0 0 0 -0.9165 5.1908 0.9224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 23 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 6 1 0 0 0 4 24 1 0 0 0 6 22 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 21 1 0 0 0 10 11 1 0 0 0 10 44 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 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 3 0 0 0 20 51 1 0 0 0 21 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 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03770649 > 4_R_6_3_24_5 > 36.3769 > 4.78409e-05 > 1 > 4_R_6_3_24_5 $$$$ ZINC03770852 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 10.4906 1.1348 1.4697 C 0 0 0 0 0 0 9.3668 2.1807 1.4599 C 0 0 0 0 0 0 9.6979 3.3530 2.2611 N 0 0 0 0 0 0 9.4790 3.6024 3.5749 C 0 0 0 0 0 0 9.8997 4.8190 3.9469 N 0 0 0 0 0 0 10.4249 5.4048 2.8216 N 0 0 0 0 0 0 10.2702 4.5021 1.8517 C 0 0 0 0 0 0 10.7641 4.7740 0.1772 S 0 0 0 0 0 0 10.8745 6.5421 0.1332 C 0 0 0 0 0 0 12.1676 7.0948 0.2251 C 0 0 0 0 0 0 12.3634 8.4855 0.1624 C 0 0 0 0 0 0 11.2629 9.3528 -0.0019 C 0 0 0 0 0 0 9.9670 8.7964 -0.0948 C 0 0 0 0 0 0 9.7442 7.4019 -0.0206 C 0 0 0 0 0 0 8.3270 6.9787 -0.1086 C 0 0 0 0 0 0 7.8737 5.8825 0.3829 N 0 0 0 0 0 0 6.5483 5.6325 0.2679 N 0 0 0 0 0 0 5.9392 4.5515 0.7745 C 0 0 0 0 0 0 6.5237 3.6544 1.3827 O 0 0 0 0 0 0 4.4826 4.4935 0.5545 C 0 0 0 0 0 0 3.5889 3.5293 0.9566 C 0 0 0 0 0 0 2.3464 4.0046 0.4659 C 0 0 0 0 0 0 0.9330 3.5848 0.4633 C 0 0 0 0 0 0 0.5379 2.3762 1.0939 C 0 0 0 0 0 0 -0.7970 1.9298 1.1203 C 0 0 0 0 0 0 -1.8021 2.6915 0.5051 C 0 0 0 0 0 0 -1.4598 3.8948 -0.1316 C 0 0 0 0 0 0 -0.1185 4.3311 -0.1510 C 0 0 0 0 0 0 0.1940 5.5424 -0.7972 C 0 0 0 0 0 0 1.5225 5.9965 -0.8290 C 0 0 0 0 0 0 2.5272 5.2322 -0.2126 C 0 0 0 0 0 0 3.8767 5.5251 -0.1475 O 0 0 0 0 0 0 11.4604 10.8150 -0.0755 N 0 3 0 0 0 0 10.4713 11.5237 -0.2326 O 0 0 0 0 0 0 12.6033 11.2506 0.0154 O 0 5 0 0 0 0 8.8587 2.7004 4.5480 C 0 0 0 0 0 0 8.3953 2.9166 5.8178 C 0 0 0 0 0 0 7.8965 1.6714 6.2925 C 0 0 0 0 0 0 8.0937 0.7796 5.2776 C 0 0 0 0 0 0 8.6807 1.3890 4.2118 O 0 0 0 0 0 0 11.4147 1.5455 1.0618 H 0 0 0 0 0 0 10.6968 0.7823 2.4807 H 0 0 0 0 0 0 10.2175 0.2690 0.8663 H 0 0 0 0 0 0 8.4321 1.7527 1.8202 H 0 0 0 0 0 0 9.1552 2.4983 0.4388 H 0 0 0 0 0 0 13.0203 6.4420 0.3454 H 0 0 0 0 0 0 13.3647 8.8851 0.2389 H 0 0 0 0 0 0 9.1252 9.4645 -0.2101 H 0 0 0 0 0 0 7.6364 7.6676 -0.5980 H 0 0 0 0 0 0 5.9847 6.3188 -0.2110 H 0 0 0 0 0 0 3.7461 2.6171 1.5123 H 0 0 0 0 0 0 1.2911 1.7702 1.5756 H 0 0 0 0 0 0 -1.0468 1.0018 1.6140 H 0 0 0 0 0 0 -2.8289 2.3554 0.5213 H 0 0 0 0 0 0 -2.2328 4.4822 -0.6054 H 0 0 0 0 0 0 -0.5812 6.1277 -1.2701 H 0 0 0 0 0 0 1.7716 6.9242 -1.3220 H 0 0 0 0 0 0 8.4177 3.8665 6.3320 H 0 0 0 0 0 0 7.4507 1.4566 7.2529 H 0 0 0 0 0 0 7.8871 -0.2736 5.1511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 7 1 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 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 31 2 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 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 29 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 32 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 36 40 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 58 1 0 0 0 38 39 2 0 0 0 38 59 1 0 0 0 39 40 1 0 0 0 39 60 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC03770852 > 48.6749 > 0.000119903 > 1 $$$$ ZINC03771279 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.2283 6.4324 -1.3020 C 0 0 0 0 0 0 -6.5022 6.0638 -0.8334 C 0 0 0 0 0 0 -6.6651 4.8618 -0.1192 C 0 0 0 0 0 0 -5.5578 4.0228 0.1302 C 0 0 0 0 0 0 -4.2698 4.3901 -0.3410 C 0 0 0 0 0 0 -4.1192 5.6003 -1.0570 C 0 0 0 0 0 0 -3.0561 3.4998 -0.0836 C 0 0 0 0 0 0 -1.8544 4.0235 -0.6359 O 0 0 0 0 0 0 -0.6898 3.3077 -0.4663 C 0 0 0 0 0 0 -0.6003 2.0737 0.2244 C 0 0 0 0 0 0 0.6385 1.4130 0.3482 C 0 0 0 0 0 0 1.8098 1.9645 -0.2134 C 0 0 0 0 0 0 1.7172 3.1956 -0.9006 C 0 0 0 0 0 0 0.4807 3.8569 -1.0237 C 0 0 0 0 0 0 3.1023 1.2584 -0.0707 C 0 0 0 0 0 0 4.1875 1.6462 -0.6093 N 0 0 0 0 0 0 5.3694 0.9524 -0.4257 C 0 0 0 0 0 0 6.6625 1.4511 -0.3193 C 0 0 0 0 0 0 7.6468 0.4126 -0.1434 C 0 0 0 0 0 0 7.1004 -0.8449 -0.1696 C 0 0 0 0 0 0 5.3837 -0.8045 -0.3903 S 0 0 0 0 0 0 7.8509 -2.1298 -0.0522 C 0 0 0 0 0 0 9.3485 -1.9338 -0.3346 C 0 0 0 0 0 0 9.8888 -0.6908 0.3949 C 0 0 0 0 0 0 9.1397 0.6024 0.0061 C 0 0 0 0 0 0 7.0086 2.9190 -0.3622 C 0 0 0 0 0 0 8.0277 3.3971 0.1342 O 0 0 0 0 0 0 6.1416 3.6703 -1.0411 N 0 0 0 0 0 0 6.2027 5.1093 -1.2012 C 0 0 0 0 0 0 4.9835 5.6035 -1.9061 C 0 0 0 0 0 0 4.3288 5.2078 -3.0404 C 0 0 0 0 0 0 3.1968 6.0597 -3.1693 C 0 0 0 0 0 0 3.2433 6.9104 -2.1017 C 0 0 0 0 0 0 4.3258 6.6430 -1.3213 O 0 0 0 0 0 0 -5.7716 2.7879 0.8736 C 0 0 0 0 0 0 -5.9379 1.8069 1.4634 N 0 0 0 0 0 0 -5.0996 7.3547 -1.8505 H 0 0 0 0 0 0 -7.3536 6.7025 -1.0214 H 0 0 0 0 0 0 -7.6470 4.5843 0.2385 H 0 0 0 0 0 0 -3.1486 5.9010 -1.4249 H 0 0 0 0 0 0 -3.2538 2.5169 -0.5151 H 0 0 0 0 0 0 -2.9386 3.3842 0.9953 H 0 0 0 0 0 0 -1.4667 1.6100 0.6709 H 0 0 0 0 0 0 0.6821 0.4734 0.8802 H 0 0 0 0 0 0 2.5980 3.6461 -1.3350 H 0 0 0 0 0 0 0.4311 4.7985 -1.5508 H 0 0 0 0 0 0 3.0772 0.3613 0.5546 H 0 0 0 0 0 0 7.4364 -2.8741 -0.7330 H 0 0 0 0 0 0 7.7182 -2.5241 0.9558 H 0 0 0 0 0 0 9.4976 -1.8018 -1.4072 H 0 0 0 0 0 0 9.9072 -2.8261 -0.0507 H 0 0 0 0 0 0 10.9584 -0.5707 0.2209 H 0 0 0 0 0 0 9.7717 -0.8508 1.4676 H 0 0 0 0 0 0 9.5454 0.9798 -0.9331 H 0 0 0 0 0 0 9.3624 1.3612 0.7563 H 0 0 0 0 0 0 5.3084 3.1845 -1.3488 H 0 0 0 0 0 0 6.2926 5.5818 -0.2214 H 0 0 0 0 0 0 7.0964 5.3751 -1.7671 H 0 0 0 0 0 0 4.6288 4.4008 -3.6935 H 0 0 0 0 0 0 2.4432 6.0507 -3.9437 H 0 0 0 0 0 0 2.6186 7.7236 -1.7600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 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 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 15 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 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 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 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 26 27 2 0 0 0 26 28 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 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 35 36 3 0 0 0 M END > ZINC03771279 > 22.8154 > 9.65911e-05 > 1 $$$$ ZINC03771743 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.6094 -0.4067 -2.8339 C 0 0 0 0 0 0 4.7782 0.6747 -2.1218 C 0 0 0 0 0 0 5.1098 0.9310 -0.6227 C 0 0 1 0 0 0 4.1111 2.0058 -0.1087 C 0 0 0 0 0 0 2.7217 1.4787 0.1784 C 0 0 0 0 0 0 1.6009 2.3209 0.0221 C 0 0 0 0 0 0 0.3091 1.8341 0.2938 C 0 0 0 0 0 0 0.1387 0.5048 0.7214 C 0 0 0 0 0 0 1.2596 -0.3331 0.8780 C 0 0 0 0 0 0 2.5641 0.1473 0.6131 C 0 0 0 0 0 0 3.7539 -0.7174 0.7557 C 0 0 0 0 0 0 4.9508 -0.3890 0.1944 C 0 0 0 0 0 0 6.0982 -1.2995 0.4337 C 0 0 0 0 0 0 7.2264 -1.1129 -0.0284 O 0 0 0 0 0 0 5.8513 -2.4186 1.1811 N 0 0 0 0 0 0 4.5927 -2.6393 1.7928 C 0 0 0 0 0 0 3.6067 -1.8420 1.5658 N 0 0 0 0 0 0 4.4953 -4.0830 2.9136 S 0 0 0 0 0 0 2.7704 -3.9617 3.4854 C 0 0 0 0 0 0 2.3513 -5.0604 4.4610 C 0 0 0 0 0 0 1.4694 -4.8178 5.2803 O 0 0 0 0 0 0 2.9854 -6.2422 4.3482 N 0 0 0 0 0 0 2.8251 -7.4371 5.1012 C 0 0 0 0 0 0 3.8545 -8.3989 5.0074 C 0 0 0 0 0 0 3.7639 -9.6160 5.7102 C 0 0 0 0 0 0 2.6376 -9.8864 6.5093 C 0 0 0 0 0 0 1.6010 -8.9390 6.6009 C 0 0 0 0 0 0 1.6897 -7.7211 5.8989 C 0 0 0 0 0 0 6.9350 -3.4203 1.3358 C 0 0 0 0 0 0 7.8300 -3.1170 2.5523 C 0 0 0 0 0 0 8.8777 -4.1919 2.7580 C 0 0 0 0 0 0 8.6619 -5.2236 3.6958 C 0 0 0 0 0 0 9.6344 -6.2258 3.8794 C 0 0 0 0 0 0 10.8237 -6.2005 3.1253 C 0 0 0 0 0 0 11.0405 -5.1725 2.1873 C 0 0 0 0 0 0 10.0690 -4.1696 2.0035 C 0 0 0 0 0 0 6.5006 1.6121 -0.5056 C 0 0 0 0 0 0 5.4443 -1.3938 -2.4034 H 0 0 0 0 0 0 5.3327 -0.4675 -3.8865 H 0 0 0 0 0 0 6.6778 -0.1971 -2.7930 H 0 0 0 0 0 0 3.7264 0.4002 -2.2176 H 0 0 0 0 0 0 4.8843 1.6066 -2.6791 H 0 0 0 0 0 0 4.0500 2.8437 -0.8049 H 0 0 0 0 0 0 4.4717 2.4241 0.8325 H 0 0 0 0 0 0 1.7274 3.3426 -0.3058 H 0 0 0 0 0 0 -0.5494 2.4790 0.1739 H 0 0 0 0 0 0 -0.8515 0.1261 0.9291 H 0 0 0 0 0 0 1.1087 -1.3521 1.2020 H 0 0 0 0 0 0 2.6261 -2.9932 3.9662 H 0 0 0 0 0 0 2.1014 -3.9910 2.6251 H 0 0 0 0 0 0 3.7271 -6.2540 3.6657 H 0 0 0 0 0 0 4.7280 -8.2116 4.4001 H 0 0 0 0 0 0 4.5593 -10.3434 5.6363 H 0 0 0 0 0 0 2.5667 -10.8197 7.0493 H 0 0 0 0 0 0 0.7324 -9.1449 7.2094 H 0 0 0 0 0 0 0.8692 -7.0248 5.9848 H 0 0 0 0 0 0 6.5579 -4.4410 1.3756 H 0 0 0 0 0 0 7.5617 -3.4503 0.4422 H 0 0 0 0 0 0 8.3320 -2.1572 2.4193 H 0 0 0 0 0 0 7.2343 -3.0229 3.4607 H 0 0 0 0 0 0 7.7524 -5.2500 4.2784 H 0 0 0 0 0 0 9.4695 -7.0135 4.6000 H 0 0 0 0 0 0 11.5703 -6.9686 3.2667 H 0 0 0 0 0 0 11.9525 -5.1523 1.6083 H 0 0 0 0 0 0 10.2396 -3.3839 1.2806 H 0 0 0 0 0 0 6.8151 1.7028 0.5348 H 0 0 0 0 0 0 7.2883 1.0860 -1.0418 H 0 0 0 0 0 0 6.4850 2.6181 -0.9262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 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 29 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 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 M END > ZINC03771743 > 3_S_12_4_2_37 > 18.9947 > 5.99759e-05 > 1 > 3_S_12_4_2_37 $$$$ ZINC03777639 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.7397 -0.0596 -1.2739 C 0 0 0 0 0 0 5.5465 0.6811 -1.2845 C 0 0 0 0 0 0 4.3245 -0.0122 -1.3508 C 0 0 0 0 0 0 4.3527 -1.4185 -1.4051 C 0 0 0 0 0 0 5.4946 -2.1323 -1.3950 N 0 0 0 0 0 0 6.6600 -1.4613 -1.3309 C 0 0 0 0 0 0 3.0061 0.7386 -1.3631 C 0 0 0 0 0 0 2.4818 1.0191 0.0521 C 0 0 0 0 0 0 1.1761 1.7885 0.0255 C 0 0 0 0 0 0 1.1899 3.1985 0.0376 C 0 0 0 0 0 0 -0.0212 3.9122 0.0010 C 0 0 0 0 0 0 -1.2434 3.2162 -0.0482 C 0 0 0 0 0 0 -1.2866 1.7898 -0.0652 C 0 0 0 0 0 0 -0.0538 1.0964 -0.0257 C 0 0 0 0 0 0 -2.6623 1.3943 -0.1250 C 0 0 0 0 0 0 -3.3992 2.5460 -0.1478 C 0 0 0 0 0 0 -2.5613 3.6537 -0.0893 N 0 0 0 0 0 0 -3.0006 5.0429 -0.0826 C 0 0 0 0 0 0 -3.1956 5.5944 -1.5078 C 0 0 0 0 0 0 -3.8271 6.9866 -1.5091 C 0 0 0 0 0 0 -3.8456 7.6287 -0.4361 O 0 0 0 0 0 0 -4.8917 2.6134 -0.2047 C 0 0 0 0 0 0 -5.5050 1.2420 -0.5502 C 0 0 0 0 0 0 -4.7770 0.0777 0.1658 C 0 0 2 0 0 0 -4.8559 0.2517 1.2409 H 0 0 0 0 0 0 -3.2702 0.0252 -0.1739 C 0 0 0 0 0 0 -5.4089 -1.2067 -0.1479 N 0 0 1 0 0 0 -6.3772 -2.0095 1.0191 S 0 0 0 0 0 0 -6.8399 -3.2550 0.3914 O 0 0 0 0 0 0 -5.6284 -2.0274 2.2836 O 0 0 0 0 0 0 -7.7833 -0.9111 1.1856 C 0 0 0 0 0 0 -7.7851 0.0754 2.1920 C 0 0 0 0 0 0 -8.8889 0.9444 2.3139 C 0 0 0 0 0 0 -9.9839 0.8202 1.4354 C 0 0 0 0 0 0 -9.9774 -0.1683 0.4308 C 0 0 0 0 0 0 -8.8746 -1.0378 0.3035 C 0 0 0 0 0 0 -11.0464 1.6479 1.5585 F 0 0 0 0 0 0 7.6982 0.4344 -1.2232 H 0 0 0 0 0 0 5.5699 1.7603 -1.2407 H 0 0 0 0 0 0 3.4354 -1.9869 -1.4552 H 0 0 0 0 0 0 7.5584 -2.0608 -1.3245 H 0 0 0 0 0 0 2.2685 0.1633 -1.9248 H 0 0 0 0 0 0 3.1343 1.6772 -1.9044 H 0 0 0 0 0 0 3.2180 1.5890 0.6206 H 0 0 0 0 0 0 2.3357 0.0836 0.5937 H 0 0 0 0 0 0 2.1248 3.7398 0.0703 H 0 0 0 0 0 0 -0.0268 4.9924 0.0018 H 0 0 0 0 0 0 -0.0697 0.0177 -0.0389 H 0 0 0 0 0 0 -3.9290 5.1207 0.4843 H 0 0 0 0 0 0 -2.2718 5.6491 0.4562 H 0 0 0 0 0 0 -2.2412 5.6520 -2.0292 H 0 0 0 0 0 0 -3.8387 4.9374 -2.0912 H 0 0 0 0 0 0 -5.2635 2.9444 0.7654 H 0 0 0 0 0 0 -5.2165 3.3612 -0.9291 H 0 0 0 0 0 0 -6.5715 1.2546 -0.3270 H 0 0 0 0 0 0 -5.4170 1.0947 -1.6275 H 0 0 0 0 0 0 -2.7574 -0.6458 0.5163 H 0 0 0 0 0 0 -3.1264 -0.3914 -1.1713 H 0 0 0 0 0 0 -5.8060 -1.2722 -1.0821 H 0 0 0 0 0 0 -6.9399 0.1607 2.8600 H 0 0 0 0 0 0 -8.8997 1.7066 3.0794 H 0 0 0 0 0 0 -10.8210 -0.2560 -0.2378 H 0 0 0 0 0 0 -8.8601 -1.8020 -0.4600 H 0 0 0 0 0 0 -4.2904 7.3811 -2.5995 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 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 44 1 0 0 0 8 45 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 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 48 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 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 2 0 0 0 20 64 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03777639 > 24_R_27_26_23_25 > -49.1886 > 8.85418e-05 > 1 > 24_R_27_26_23_25 > 27_S_28_24_59 $$$$ ZINC03780355 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 0.6463 -4.9694 -1.0036 C 0 0 0 0 0 0 0.6316 -4.2498 0.3497 C 0 0 0 0 0 0 0.4230 -2.7569 0.1932 C 0 0 0 0 0 0 -0.8469 -2.1844 0.3709 C 0 0 0 0 0 0 -1.0000 -0.7886 0.1924 C 0 0 0 0 0 0 0.1357 -0.0200 -0.1634 C 0 0 0 0 0 0 1.3771 -0.7094 -0.3213 C 0 0 0 0 0 0 1.5106 -2.0417 -0.1472 N 0 0 0 0 0 0 2.5034 0.0600 -0.6769 C 0 0 0 0 0 0 2.3737 1.4494 -0.8607 C 0 0 0 0 0 0 1.1123 2.0366 -0.6834 C 0 0 0 0 0 0 0.0237 1.3176 -0.3432 N 0 0 0 0 0 0 0.9829 3.3930 -0.8630 O 0 0 0 0 0 0 -0.3086 3.9717 -0.6838 C 0 0 0 0 0 0 -0.3046 5.4566 -0.9136 C 0 0 0 0 0 0 -1.3970 6.2881 -0.8445 C 0 0 0 0 0 0 -0.9874 7.9507 -1.1747 S 0 0 0 0 0 0 0.6780 7.4449 -1.3965 C 0 0 0 0 0 0 0.8792 6.1375 -1.2305 N 0 0 0 0 0 0 -2.2033 -0.1265 0.3436 O 0 0 0 0 0 0 -3.3600 -0.8760 0.6894 C 0 0 0 0 0 0 -4.5973 -0.0045 0.7794 C 0 0 0 0 0 0 -5.6367 -0.3447 1.6672 C 0 0 0 0 0 0 -6.8061 0.4366 1.7210 C 0 0 0 0 0 0 -6.9732 1.5596 0.8801 C 0 0 0 0 0 0 -5.9230 1.8909 -0.0061 C 0 0 0 0 0 0 -4.7458 1.1184 -0.0592 C 0 0 0 0 0 0 -8.2023 2.3820 0.9293 C 0 0 0 0 0 0 -8.0621 3.7859 1.0439 C 0 0 0 0 0 0 -9.1832 4.6329 1.1178 C 0 0 0 0 0 0 -10.4741 4.0817 1.0805 C 0 0 0 0 0 0 -10.6289 2.6886 0.9652 C 0 0 0 0 0 0 -9.5140 1.8257 0.8827 C 0 0 0 0 0 0 -9.7818 0.3800 0.7483 C 0 0 0 0 0 0 -10.4648 -1.5472 1.1799 N 0 0 0 0 0 0 -9.9214 -1.5455 -0.0497 N 0 0 0 0 0 0 -9.4858 -0.3138 -0.3576 N 0 0 0 0 0 0 0.7982 -6.0409 -0.8762 H 0 0 0 0 0 0 -0.2949 -4.8223 -1.5339 H 0 0 0 0 0 0 1.4484 -4.5885 -1.6366 H 0 0 0 0 0 0 1.5729 -4.4228 0.8730 H 0 0 0 0 0 0 -0.1525 -4.6636 0.9843 H 0 0 0 0 0 0 -1.6773 -2.8210 0.6319 H 0 0 0 0 0 0 3.4586 -0.4241 -0.8062 H 0 0 0 0 0 0 3.2187 2.0631 -1.1336 H 0 0 0 0 0 0 -1.0155 3.5041 -1.3713 H 0 0 0 0 0 0 -0.6623 3.7664 0.3280 H 0 0 0 0 0 0 -2.4178 6.0161 -0.6191 H 0 0 0 0 0 0 1.4978 8.1028 -1.6455 H 0 0 0 0 0 0 -3.5504 -1.6440 -0.0617 H 0 0 0 0 0 0 -3.2052 -1.3704 1.6497 H 0 0 0 0 0 0 -5.5588 -1.2166 2.2988 H 0 0 0 0 0 0 -7.6038 0.1473 2.3918 H 0 0 0 0 0 0 -6.0328 2.7347 -0.6701 H 0 0 0 0 0 0 -3.9632 1.3780 -0.7566 H 0 0 0 0 0 0 -7.0737 4.2173 1.0889 H 0 0 0 0 0 0 -9.0513 5.7005 1.2089 H 0 0 0 0 0 0 -11.3448 4.7171 1.1399 H 0 0 0 0 0 0 -11.6152 2.2484 0.9341 H 0 0 0 0 0 0 -10.4005 -0.3167 1.7109 N 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 20 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 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 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 46 1 0 0 0 14 47 1 0 0 0 15 19 1 0 0 0 15 16 2 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 49 1 0 0 0 20 21 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 37 2 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 M CHG 1 60 -1 M END > ZINC03780355 > 6.11256 > 8.72919e-05 > 1 $$$$ ZINC03785117 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -0.7602 6.8029 1.3004 C 0 0 0 0 0 0 0.6638 6.2346 1.2984 C 0 0 0 0 0 0 1.2298 6.0600 -0.1190 C 0 0 0 0 0 0 2.6398 5.4765 -0.1080 C 0 0 0 0 0 0 2.8038 4.0713 -0.0944 C 0 0 0 0 0 0 4.1127 3.5376 -0.0865 C 0 0 0 0 0 0 5.2331 4.3863 -0.0863 C 0 0 0 0 0 0 5.0862 5.7935 -0.0906 C 0 0 0 0 0 0 3.7691 6.3348 -0.1000 C 0 0 0 0 0 0 3.5600 7.6891 -0.0956 O 0 0 0 0 0 0 6.3043 6.6700 -0.0832 C 0 0 0 0 0 0 6.2579 7.9016 -0.0794 O 0 0 0 0 0 0 7.6767 6.0027 -0.0808 C 0 0 0 0 0 0 1.6649 3.2911 -0.0857 O 0 0 0 0 0 0 1.8004 1.8793 -0.0168 C 0 0 0 0 0 0 0.4012 1.2559 0.0184 C 0 0 0 0 0 0 0.4433 -0.2740 0.0958 C 0 0 0 0 0 0 -0.8885 -0.7652 0.1229 O 0 0 0 0 0 0 -1.0825 -2.1285 0.1916 C 0 0 0 0 0 0 -0.0357 -3.0815 0.2391 C 0 0 0 0 0 0 -0.3314 -4.4557 0.3083 C 0 0 0 0 0 0 -1.6680 -4.8954 0.3309 C 0 0 0 0 0 0 -2.7280 -3.9574 0.2841 C 0 0 0 0 0 0 -2.4159 -2.5847 0.2150 C 0 0 0 0 0 0 -4.0643 -4.2941 0.3007 O 0 0 0 0 0 0 -4.4141 -5.6715 0.3757 C 0 0 0 0 0 0 -5.9156 -5.8964 0.3738 C 0 0 0 0 0 0 -6.4429 -7.0985 0.8881 C 0 0 0 0 0 0 -7.8316 -7.3349 0.8696 C 0 0 0 0 0 0 -8.7164 -6.3699 0.3281 C 0 0 0 0 0 0 -8.1810 -5.1732 -0.1868 C 0 0 0 0 0 0 -6.7927 -4.9348 -0.1694 C 0 0 0 0 0 0 -10.0833 -6.5186 0.2644 O 0 0 0 0 0 0 -10.6532 -7.7359 0.7490 C 0 0 0 0 0 0 -12.1779 -7.7798 0.5851 C 0 0 0 0 0 0 -12.7520 -6.8311 0.0048 O 0 0 0 0 0 0 -0.7933 7.7830 0.8238 H 0 0 0 0 0 0 -1.4471 6.1457 0.7663 H 0 0 0 0 0 0 -1.1325 6.9155 2.3188 H 0 0 0 0 0 0 0.6683 5.2723 1.8120 H 0 0 0 0 0 0 1.3185 6.8940 1.8695 H 0 0 0 0 0 0 1.2255 7.0153 -0.6440 H 0 0 0 0 0 0 0.5756 5.4133 -0.7043 H 0 0 0 0 0 0 4.2877 2.4729 -0.0798 H 0 0 0 0 0 0 6.2073 3.9225 -0.0793 H 0 0 0 0 0 0 4.3784 8.1770 -0.0859 H 0 0 0 0 0 0 7.7983 5.3850 0.8085 H 0 0 0 0 0 0 7.8006 5.3832 -0.9686 H 0 0 0 0 0 0 8.4606 6.7599 -0.0806 H 0 0 0 0 0 0 2.3518 1.5966 0.8814 H 0 0 0 0 0 0 2.3460 1.5106 -0.8869 H 0 0 0 0 0 0 -0.1543 1.5591 -0.8695 H 0 0 0 0 0 0 -0.1494 1.6474 0.8744 H 0 0 0 0 0 0 0.9734 -0.6722 -0.7709 H 0 0 0 0 0 0 0.9765 -0.5827 0.9965 H 0 0 0 0 0 0 1.0016 -2.7859 0.2239 H 0 0 0 0 0 0 0.4708 -5.1777 0.3443 H 0 0 0 0 0 0 -1.8534 -5.9572 0.3840 H 0 0 0 0 0 0 -3.2207 -1.8651 0.1794 H 0 0 0 0 0 0 -3.9974 -6.2107 -0.4763 H 0 0 0 0 0 0 -4.0011 -6.1057 1.2877 H 0 0 0 0 0 0 -5.7846 -7.8484 1.2998 H 0 0 0 0 0 0 -8.1990 -8.2654 1.2743 H 0 0 0 0 0 0 -8.8533 -4.4363 -0.6017 H 0 0 0 0 0 0 -6.4070 -4.0116 -0.5758 H 0 0 0 0 0 0 -10.2399 -8.5878 0.2082 H 0 0 0 0 0 0 -10.4283 -7.8600 1.8088 H 0 0 0 0 0 0 -12.7518 -8.7904 1.0497 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 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 14 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 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 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 M CHG 1 68 -1 M END > ZINC03785117 > 49.5778 > 9.7309e-05 > 1 $$$$ ZINC03788101 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 -0.5116 3.6995 -3.9264 C 0 0 0 0 0 0 -1.0980 3.6133 -2.5114 C 0 0 0 0 0 0 -0.0822 3.0987 -1.4799 C 0 0 0 0 0 0 -0.6840 3.0172 -0.1124 C 0 0 0 0 0 0 -1.2707 3.5481 2.0019 C 0 0 0 0 0 0 -1.4443 4.1732 3.2342 C 0 0 0 0 0 0 -2.2404 3.4911 4.1807 C 0 0 0 0 0 0 -2.8182 2.2306 3.9116 C 0 0 0 0 0 0 -2.5914 1.5992 2.6647 C 0 0 0 0 0 0 -1.8409 2.2904 1.7094 C 0 0 0 0 0 0 -1.4712 2.0188 0.3789 N 0 0 0 0 0 0 -1.9302 0.7779 -0.2773 C 0 0 0 0 0 0 -1.4282 -0.4457 0.4570 C 0 0 0 0 0 0 -0.0849 -0.5140 0.8825 C 0 0 0 0 0 0 0.3187 -1.5305 1.7645 C 0 0 0 0 0 0 -0.6112 -2.4853 2.2188 C 0 0 0 0 0 0 -1.9162 -2.4902 1.6852 C 0 0 0 0 0 0 -2.3279 -1.4725 0.8065 C 0 0 0 0 0 0 -0.2562 -3.3878 3.3198 C 0 0 0 0 0 0 0.4570 -4.5672 3.0112 C 0 0 0 0 0 0 0.8191 -5.4808 4.0172 C 0 0 0 0 0 0 0.4680 -5.2220 5.3524 C 0 0 0 0 0 0 -0.2399 -4.0489 5.6736 C 0 0 0 0 0 0 -0.6070 -3.1145 4.6768 C 0 0 0 0 0 0 -1.3665 -1.8779 5.1097 C 0 0 0 0 0 0 -1.5818 -0.8947 4.3622 O 0 0 0 0 0 0 -3.6737 1.6092 4.9404 C 0 0 0 0 0 0 -4.4653 0.1501 6.4482 C 0 0 0 0 0 0 -4.6868 -0.9406 7.2807 C 0 0 0 0 0 0 -5.7882 -0.8647 8.1579 C 0 0 0 0 0 0 -6.6269 0.2713 8.1807 C 0 0 0 0 0 0 -6.3934 1.3771 7.3300 C 0 0 0 0 0 0 -5.2986 1.2904 6.4709 C 0 0 0 0 0 0 -4.7747 2.1759 5.5185 N 0 0 0 0 0 0 -5.4514 3.4625 5.3031 C 0 0 0 0 0 0 -0.8165 5.5202 3.5437 C 0 0 0 0 0 0 -0.1764 2.7229 -4.2786 H 0 0 0 0 0 0 -1.2561 4.0642 -4.6354 H 0 0 0 0 0 0 0.3403 4.3794 -3.9668 H 0 0 0 0 0 0 -1.9698 2.9574 -2.5278 H 0 0 0 0 0 0 -1.4615 4.5978 -2.2140 H 0 0 0 0 0 0 0.2870 2.1129 -1.7668 H 0 0 0 0 0 0 0.7901 3.7527 -1.4520 H 0 0 0 0 0 0 -2.4182 3.9289 5.1549 H 0 0 0 0 0 0 -2.9587 0.5946 2.4956 H 0 0 0 0 0 0 -3.0207 0.7950 -0.3143 H 0 0 0 0 0 0 -1.5715 0.7520 -1.3065 H 0 0 0 0 0 0 0.6214 0.2536 0.6069 H 0 0 0 0 0 0 1.3209 -1.5321 2.1677 H 0 0 0 0 0 0 -2.6248 -3.2305 2.0269 H 0 0 0 0 0 0 -3.3533 -1.4507 0.4686 H 0 0 0 0 0 0 0.7251 -4.7739 1.9854 H 0 0 0 0 0 0 1.3630 -6.3791 3.7640 H 0 0 0 0 0 0 0.7404 -5.9190 6.1315 H 0 0 0 0 0 0 -0.5047 -3.8543 6.7034 H 0 0 0 0 0 0 -4.0243 -1.8003 7.2597 H 0 0 0 0 0 0 -5.9820 -1.6971 8.8246 H 0 0 0 0 0 0 -7.4630 0.2922 8.8694 H 0 0 0 0 0 0 -7.0348 2.2453 7.3534 H 0 0 0 0 0 0 -5.0417 3.9598 4.4239 H 0 0 0 0 0 0 -6.5166 3.2933 5.1369 H 0 0 0 0 0 0 -5.3116 4.0983 6.1787 H 0 0 0 0 0 0 -1.1756 6.2813 2.8498 H 0 0 0 0 0 0 -1.0557 5.8504 4.5554 H 0 0 0 0 0 0 0.2699 5.4632 3.4618 H 0 0 0 0 0 0 -1.8573 -1.8067 6.2542 O 0 5 0 0 0 0 -0.5689 3.9542 0.8672 N 0 3 0 0 0 0 -0.0362 4.8067 0.7640 H 0 0 0 0 0 0 -3.4908 0.3931 5.4896 N 0 3 0 0 0 0 -2.6977 -0.2471 5.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 11 1 0 0 0 4 67 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 67 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 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 19 1 0 0 0 17 18 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 55 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 66 1 0 0 0 27 34 1 0 0 0 27 69 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 28 69 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 67 68 1 0 0 0 69 70 1 0 0 0 M CHG 3 66 -1 67 1 69 1 M END > ZINC03788101 > -36.668 > 0.000108717 > 1 $$$$ ZINC03788101 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 0.5362 2.0864 -2.8996 C 0 0 0 0 0 0 -0.4827 2.2722 -1.7677 C 0 0 0 0 0 0 0.0247 1.7276 -0.4225 C 0 0 0 0 0 0 -0.9521 1.9477 0.6929 C 0 0 0 0 0 0 -1.6998 2.6029 2.7120 C 0 0 0 0 0 0 -1.8125 3.1198 3.9999 C 0 0 0 0 0 0 -3.0289 2.8793 4.6708 C 0 0 0 0 0 0 -4.0751 2.1583 4.0547 C 0 0 0 0 0 0 -3.9581 1.6804 2.7318 C 0 0 0 0 0 0 -2.7433 1.8932 2.0839 C 0 0 0 0 0 0 -2.2248 1.4517 0.8556 N 0 0 0 0 0 0 -2.8964 0.3256 0.1599 C 0 0 0 0 0 0 -2.1663 -0.9083 0.6653 C 0 0 0 0 0 0 -1.0890 -1.4164 -0.0866 C 0 0 0 0 0 0 0.0272 -1.9412 0.5922 C 0 0 0 0 0 0 0.0350 -1.9925 2.0012 C 0 0 0 0 0 0 -1.1749 -1.8015 2.6958 C 0 0 0 0 0 0 -2.2880 -1.2675 2.0248 C 0 0 0 0 0 0 1.3167 -2.0553 2.7218 C 0 0 0 0 0 0 2.0332 -3.2714 2.7577 C 0 0 0 0 0 0 3.3053 -3.3431 3.3565 C 0 0 0 0 0 0 3.8841 -2.1893 3.9152 C 0 0 0 0 0 0 3.1821 -0.9693 3.8852 C 0 0 0 0 0 0 1.8970 -0.8886 3.3091 C 0 0 0 0 0 0 1.1897 0.4443 3.3379 C 0 0 0 0 0 0 1.6288 1.4199 2.6773 O 0 0 0 0 0 0 -5.3047 1.8747 4.7830 C 0 0 0 0 0 0 -6.4849 2.1303 4.2177 N 0 0 0 0 0 0 -7.3847 1.7443 5.1897 C 0 0 0 0 0 0 -8.7943 1.7827 5.1974 C 0 0 0 0 0 0 -9.5145 1.3232 6.3210 C 0 0 0 0 0 0 -8.8322 0.8188 7.4483 C 0 0 0 0 0 0 -7.4236 0.7710 7.4595 C 0 0 0 0 0 0 -6.7137 1.2336 6.3358 C 0 0 0 0 0 0 -5.3624 1.3210 6.0217 N 0 0 0 0 0 0 -4.2600 0.8758 6.8612 C 0 0 0 0 0 0 -0.6508 3.8322 4.6661 C 0 0 0 0 0 0 0.7651 1.0316 -3.0558 H 0 0 0 0 0 0 0.1534 2.4854 -3.8395 H 0 0 0 0 0 0 1.4720 2.6012 -2.6781 H 0 0 0 0 0 0 -1.4142 1.7830 -2.0464 H 0 0 0 0 0 0 -0.7135 3.3330 -1.6626 H 0 0 0 0 0 0 0.2870 0.6775 -0.4919 H 0 0 0 0 0 0 0.9579 2.2294 -0.1612 H 0 0 0 0 0 0 -3.1563 3.2264 5.6855 H 0 0 0 0 0 0 -4.7764 1.1334 2.2919 H 0 0 0 0 0 0 -3.9598 0.2916 0.3917 H 0 0 0 0 0 0 -2.7888 0.4443 -0.9172 H 0 0 0 0 0 0 -0.9960 -1.1886 -1.1380 H 0 0 0 0 0 0 0.9409 -2.1300 0.0478 H 0 0 0 0 0 0 -1.1806 -1.8578 3.7750 H 0 0 0 0 0 0 -3.1171 -0.9217 2.6199 H 0 0 0 0 0 0 1.6038 -4.1545 2.3083 H 0 0 0 0 0 0 3.8415 -4.2802 3.3754 H 0 0 0 0 0 0 4.8639 -2.2361 4.3670 H 0 0 0 0 0 0 3.6182 -0.0784 4.3135 H 0 0 0 0 0 0 -9.3151 2.1675 4.3341 H 0 0 0 0 0 0 -10.5959 1.3562 6.3179 H 0 0 0 0 0 0 -9.3935 0.4667 8.3044 H 0 0 0 0 0 0 -6.8970 0.3837 8.3185 H 0 0 0 0 0 0 -3.9128 1.6972 7.4882 H 0 0 0 0 0 0 -4.5870 0.0585 7.5048 H 0 0 0 0 0 0 -3.4330 0.5097 6.2502 H 0 0 0 0 0 0 -0.2611 4.6190 4.0198 H 0 0 0 0 0 0 -0.9398 4.2793 5.6167 H 0 0 0 0 0 0 0.1576 3.1231 4.8557 H 0 0 0 0 0 0 0.1491 0.5809 4.0177 O 0 5 0 0 0 0 -0.6197 2.5696 1.8485 N 0 3 0 0 0 0 0.3534 2.4736 2.1965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 11 1 0 0 0 4 68 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 68 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 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 19 1 0 0 0 17 18 1 0 0 0 17 51 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 53 1 0 0 0 21 22 1 0 0 0 21 54 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 1 0 0 0 25 26 2 0 0 0 25 67 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03788101 > -21.1579 > 8.49568e-05 > 1 $$$$ ZINC03789678 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 8.0733 4.9827 4.3848 C 0 0 0 0 0 0 7.7239 6.2012 3.5210 C 0 0 0 0 0 0 6.2165 6.3227 3.2507 C 0 0 0 0 0 0 5.8786 7.5005 2.3882 C 0 0 0 0 0 0 5.6714 8.7079 2.9018 N 0 0 0 0 0 0 5.4057 9.5056 1.8002 C 0 0 0 0 0 0 5.4822 8.7704 0.6394 C 0 0 0 0 0 0 5.8029 7.4571 1.0361 N 0 0 0 0 0 0 6.0221 6.2647 0.2102 C 0 0 0 0 0 0 4.7950 5.3682 0.1475 C 0 0 0 0 0 0 3.6041 5.8150 -0.4596 C 0 0 0 0 0 0 2.4819 4.9665 -0.5310 C 0 0 0 0 0 0 2.5181 3.6577 0.0022 C 0 0 0 0 0 0 3.7173 3.2235 0.6091 C 0 0 0 0 0 0 4.8469 4.0599 0.6705 C 0 0 0 0 0 0 1.3212 2.7873 -0.0591 C 0 0 0 0 0 0 0.0763 3.3409 0.3271 C 0 0 0 0 0 0 -1.1050 2.5768 0.3171 C 0 0 0 0 0 0 -1.0586 1.2313 -0.0806 C 0 0 0 0 0 0 0.1699 0.6664 -0.4667 C 0 0 0 0 0 0 1.3633 1.4217 -0.4684 C 0 0 0 0 0 0 2.5954 0.7340 -0.9027 C 0 0 0 0 0 0 4.1775 -0.6303 -0.9544 N 0 0 0 0 0 0 4.2494 0.1580 -2.0410 N 0 0 0 0 0 0 3.2343 1.0364 -2.0393 N 0 0 0 0 0 0 5.2851 9.2140 -0.7436 C 0 0 0 0 0 0 5.4122 8.5081 -1.7405 O 0 0 0 0 0 0 5.1021 10.9398 1.9320 C 0 0 0 0 0 0 5.0577 11.5944 3.1075 C 0 0 0 0 0 0 4.7305 13.0245 3.2902 C 0 0 0 0 0 0 3.8946 13.6666 2.3464 C 0 0 0 0 0 0 3.5657 15.0275 2.4736 C 0 0 0 0 0 0 4.0789 15.7757 3.5454 C 0 0 0 0 0 0 4.9294 15.1653 4.4873 C 0 0 0 0 0 0 5.2680 13.7893 4.3647 C 0 0 0 0 0 0 6.1472 13.2248 5.3227 C 0 0 0 0 0 0 6.6605 14.0014 6.3792 C 0 0 0 0 0 0 6.3076 15.3572 6.4956 C 0 0 0 0 0 0 5.4447 15.9380 5.5491 C 0 0 0 0 0 0 9.1478 4.9239 4.5599 H 0 0 0 0 0 0 7.5801 5.0325 5.3561 H 0 0 0 0 0 0 7.7653 4.0549 3.9006 H 0 0 0 0 0 0 8.2621 6.1366 2.5751 H 0 0 0 0 0 0 8.0748 7.1100 4.0118 H 0 0 0 0 0 0 5.6842 6.4354 4.1957 H 0 0 0 0 0 0 5.8271 5.4098 2.8062 H 0 0 0 0 0 0 6.8621 5.7063 0.6228 H 0 0 0 0 0 0 6.3401 6.5273 -0.7953 H 0 0 0 0 0 0 3.5486 6.8022 -0.8908 H 0 0 0 0 0 0 1.5851 5.3181 -1.0181 H 0 0 0 0 0 0 3.7843 2.2197 1.0061 H 0 0 0 0 0 0 5.7532 3.6729 1.1117 H 0 0 0 0 0 0 0.0311 4.3698 0.6500 H 0 0 0 0 0 0 -2.0411 3.0217 0.6194 H 0 0 0 0 0 0 -1.9550 0.6298 -0.0908 H 0 0 0 0 0 0 0.2232 -0.3677 -0.7752 H 0 0 0 0 0 0 5.0068 10.2631 -0.8370 H 0 0 0 0 0 0 4.9127 11.4824 1.0200 H 0 0 0 0 0 0 5.2439 11.0190 4.0019 H 0 0 0 0 0 0 3.4721 13.1118 1.5224 H 0 0 0 0 0 0 2.9150 15.4957 1.7497 H 0 0 0 0 0 0 3.8207 16.8204 3.6376 H 0 0 0 0 0 0 6.4528 12.1918 5.2670 H 0 0 0 0 0 0 7.3281 13.5525 7.1003 H 0 0 0 0 0 0 6.7017 15.9519 7.3067 H 0 0 0 0 0 0 5.1827 16.9818 5.6405 H 0 0 0 0 0 0 3.1131 -0.2905 -0.2118 N 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 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 28 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 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 67 1 0 0 0 23 24 2 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03789678 > 39.6052 > 6.75463e-05 > 1 $$$$ ZINC03791018 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.9974 2.2556 -0.2551 C 0 0 0 0 0 0 -0.0681 1.4846 0.2451 C 0 0 0 0 0 0 0.0324 0.0803 0.2758 C 0 0 0 0 0 0 1.1962 -0.5732 -0.1864 C 0 0 0 0 0 0 2.2572 0.2132 -0.6875 C 0 0 0 0 0 0 2.1612 1.6177 -0.7228 C 0 0 0 0 0 0 1.2962 -2.0444 -0.1570 C 0 0 0 0 0 0 0.9992 -2.9178 0.9344 C 0 0 0 0 0 0 1.1638 -4.1854 0.5745 N 0 0 0 0 0 0 1.5840 -4.1578 -0.7103 N 0 0 0 0 0 0 1.6844 -2.8598 -1.1845 C 0 0 0 0 0 0 2.0940 -2.5441 -2.5511 C 0 0 0 0 0 0 1.2462 -1.7840 -3.3854 C 0 0 0 0 0 0 1.6308 -1.4665 -4.7028 C 0 0 0 0 0 0 2.8731 -1.9062 -5.1981 C 0 0 0 0 0 0 3.7302 -2.6575 -4.3722 C 0 0 0 0 0 0 3.3427 -2.9703 -3.0547 C 0 0 0 0 0 0 1.8314 -5.4223 -1.3839 C 0 0 0 0 0 0 3.1482 -6.0675 -0.9235 C 0 0 0 0 0 0 3.4989 -7.3250 -1.7319 C 0 0 0 0 0 0 4.8608 -7.9165 -1.3419 C 0 0 0 0 0 0 5.2268 -9.1482 -2.1833 C 0 0 0 0 0 0 6.6201 -9.6989 -1.8516 C 0 0 0 0 0 0 6.9329 -11.1554 -2.9591 S 0 0 2 0 0 0 5.8847 -12.2155 -2.5981 O 0 0 0 0 0 0 8.5651 -11.6797 -2.2369 C 0 0 0 0 0 0 9.6766 -10.6355 -2.3662 C 0 0 0 0 0 0 9.5643 -9.7496 -3.2424 O 0 0 0 0 0 0 0.5719 -2.6158 2.3082 C 0 0 0 0 0 0 1.0690 -1.4813 2.9873 C 0 0 0 0 0 0 0.6506 -1.1907 4.3008 C 0 0 0 0 0 0 -0.2677 -2.0369 4.9507 C 0 0 0 0 0 0 -0.7642 -3.1744 4.2863 C 0 0 0 0 0 0 -0.3449 -3.4614 2.9722 C 0 0 0 0 0 0 0.9226 3.3331 -0.2803 H 0 0 0 0 0 0 -0.9641 1.9681 0.6061 H 0 0 0 0 0 0 -0.7927 -0.5012 0.6623 H 0 0 0 0 0 0 3.1571 -0.2640 -1.0489 H 0 0 0 0 0 0 2.9826 2.2034 -1.1091 H 0 0 0 0 0 0 0.2941 -1.4402 -3.0071 H 0 0 0 0 0 0 0.9725 -0.8851 -5.3318 H 0 0 0 0 0 0 3.1705 -1.6657 -6.2088 H 0 0 0 0 0 0 4.6866 -2.9942 -4.7466 H 0 0 0 0 0 0 4.0126 -3.5389 -2.4270 H 0 0 0 0 0 0 0.9941 -6.0912 -1.1807 H 0 0 0 0 0 0 1.8375 -5.2593 -2.4615 H 0 0 0 0 0 0 3.9595 -5.3452 -1.0105 H 0 0 0 0 0 0 3.0789 -6.3166 0.1365 H 0 0 0 0 0 0 2.7207 -8.0773 -1.5955 H 0 0 0 0 0 0 3.5090 -7.0807 -2.7951 H 0 0 0 0 0 0 5.6357 -7.1582 -1.4643 H 0 0 0 0 0 0 4.8580 -8.1863 -0.2848 H 0 0 0 0 0 0 4.4859 -9.9348 -2.0332 H 0 0 0 0 0 0 5.1949 -8.8924 -3.2430 H 0 0 0 0 0 0 7.3869 -8.9407 -2.0132 H 0 0 0 0 0 0 6.6783 -10.0186 -0.8115 H 0 0 0 0 0 0 8.4281 -11.9279 -1.1856 H 0 0 0 0 0 0 8.8952 -12.5846 -2.7435 H 0 0 0 0 0 0 1.7806 -0.8308 2.4997 H 0 0 0 0 0 0 1.0393 -0.3205 4.8092 H 0 0 0 0 0 0 -0.5860 -1.8176 5.9595 H 0 0 0 0 0 0 -1.4633 -3.8310 4.7833 H 0 0 0 0 0 0 -0.7240 -4.3382 2.4666 H 0 0 0 0 0 0 10.6311 -10.7346 -1.5652 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 10 1 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 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 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 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 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03791018 > 24_S_25_26_23 > 30.3202 > 6.61586e-05 > 1 > 24_S_25_26_23 $$$$ ZINC03793166 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.9448 -0.1892 -3.7271 C 0 0 0 0 0 0 -2.8011 -1.4516 -3.1209 C 0 0 0 0 0 0 -2.3026 -1.5499 -1.8072 C 0 0 0 0 0 0 -1.9415 -0.3885 -1.0898 C 0 0 0 0 0 0 -2.0939 0.8758 -1.7039 C 0 0 0 0 0 0 -2.5919 0.9743 -3.0177 C 0 0 0 0 0 0 -1.4165 -0.5201 0.3382 C 0 0 1 0 0 0 -0.9488 -1.5043 0.3963 H 0 0 0 0 0 0 -0.3025 0.4750 0.6605 C 0 0 0 0 0 0 1.0304 0.1760 0.3194 C 0 0 0 0 0 0 2.0376 1.1070 0.6242 C 0 0 0 0 0 0 1.6727 2.3084 1.2543 C 0 0 0 0 0 0 0.4016 2.6131 1.5726 N 0 0 0 0 0 0 -0.5593 1.7129 1.2885 C 0 0 0 0 0 0 -2.5357 -0.4799 1.3514 C 0 0 0 0 0 0 -3.8871 -0.0573 1.1812 C 0 0 0 0 0 0 -4.5914 -0.1308 2.2991 N 0 0 0 0 0 0 -3.7228 -0.5938 3.2208 N 0 0 0 0 0 0 -2.4840 -0.8408 2.6687 C 0 0 0 0 0 0 -4.1668 -0.8028 4.5888 C 0 0 0 0 0 0 -3.1922 -0.2209 5.6348 C 0 0 2 0 0 0 -2.2477 -0.7597 5.5481 H 0 0 0 0 0 0 -3.6979 -0.4476 7.0659 C 0 0 0 0 0 0 -2.6475 -0.0376 8.1072 C 0 0 0 0 0 0 -1.9517 1.2837 7.8025 C 0 0 0 0 0 0 -2.0641 1.8985 6.5294 C 0 0 0 0 0 0 -1.3954 3.1137 6.2803 C 0 0 0 0 0 0 -0.6159 3.7118 7.2861 C 0 0 0 0 0 0 -0.4944 3.0959 8.5453 C 0 0 0 0 0 0 -1.1558 1.8726 8.8124 C 0 0 0 0 0 0 -1.0714 1.2041 10.0140 O 0 0 0 0 0 0 -0.1373 1.6627 10.9907 C 0 0 0 0 0 0 -0.0504 0.7147 12.1941 C 0 0 0 0 0 0 -0.6130 -0.4018 12.1241 O 0 0 0 0 0 0 -2.8919 1.2758 5.4154 C 0 0 0 0 0 0 -3.3288 -0.1127 -4.7340 H 0 0 0 0 0 0 -3.0770 -2.3450 -3.6621 H 0 0 0 0 0 0 -2.2050 -2.5229 -1.3476 H 0 0 0 0 0 0 -1.8331 1.7786 -1.1716 H 0 0 0 0 0 0 -2.7048 1.9446 -3.4792 H 0 0 0 0 0 0 1.2802 -0.7544 -0.1693 H 0 0 0 0 0 0 3.0710 0.9083 0.3826 H 0 0 0 0 0 0 2.4206 3.0472 1.5019 H 0 0 0 0 0 0 -1.5633 2.0033 1.5613 H 0 0 0 0 0 0 -4.3708 0.3075 0.2862 H 0 0 0 0 0 0 -1.6647 -1.2240 3.2596 H 0 0 0 0 0 0 -5.1533 -0.3522 4.7109 H 0 0 0 0 0 0 -4.2918 -1.8750 4.7417 H 0 0 0 0 0 0 -4.6008 0.1442 7.2221 H 0 0 0 0 0 0 -3.9789 -1.4888 7.2269 H 0 0 0 0 0 0 -1.8734 -0.8029 8.1767 H 0 0 0 0 0 0 -3.1096 0.0127 9.0947 H 0 0 0 0 0 0 -1.4758 3.5906 5.3142 H 0 0 0 0 0 0 -0.1048 4.6428 7.0927 H 0 0 0 0 0 0 0.1131 3.5775 9.2958 H 0 0 0 0 0 0 0.8608 1.7373 10.5580 H 0 0 0 0 0 0 -0.4294 2.6485 11.3537 H 0 0 0 0 0 0 -2.3714 1.4256 4.4690 H 0 0 0 0 0 0 -3.8265 1.8336 5.3462 H 0 0 0 0 0 0 0.6042 1.1278 13.1777 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 14 44 1 0 0 0 15 19 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 18 19 1 0 0 0 18 20 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 21 35 1 0 0 0 21 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 35 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 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03793166 > 7_S_15_9_4_8 > 21_R_20_35_23_22 > -1.40557 > 9.14715e-05 > 1 > 7_S_15_9_4_8 > 21_R_20_35_23_22 $$$$ ZINC03793177 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 7.2175 -5.3174 6.8941 C 0 0 0 0 0 0 7.6328 -6.5230 6.2975 C 0 0 0 0 0 0 7.3184 -6.7878 4.9501 C 0 0 0 0 0 0 6.5902 -5.8493 4.1867 C 0 0 0 0 0 0 6.1713 -4.6433 4.7964 C 0 0 0 0 0 0 6.4853 -4.3785 6.1433 C 0 0 0 0 0 0 6.2523 -6.1679 2.7304 C 0 0 1 0 0 0 7.0689 -6.7944 2.3678 H 0 0 0 0 0 0 4.9777 -6.9982 2.6131 C 0 0 0 0 0 0 3.7936 -6.6370 3.2882 C 0 0 0 0 0 0 2.6514 -7.4386 3.1257 C 0 0 0 0 0 0 2.7362 -8.5740 2.3040 C 0 0 0 0 0 0 3.8640 -8.9329 1.6602 N 0 0 0 0 0 0 4.9549 -8.1582 1.8155 C 0 0 0 0 0 0 6.2007 -4.9292 1.8638 C 0 0 0 0 0 0 7.2498 -3.9925 1.6341 C 0 0 0 0 0 0 6.8888 -2.9982 0.8389 N 0 0 0 0 0 0 5.5979 -3.2548 0.5407 N 0 0 0 0 0 0 5.1656 -4.4245 1.1258 C 0 0 0 0 0 0 4.8532 -2.3341 -0.2981 C 0 0 0 0 0 0 3.8448 -1.5121 0.4896 C 0 0 0 0 0 0 4.0493 -0.2145 0.7743 C 0 0 0 0 0 0 3.1021 0.5832 1.5586 C 0 0 0 0 0 0 3.4593 1.8699 2.0083 C 0 0 0 0 0 0 2.5612 2.6185 2.7908 C 0 0 0 0 0 0 1.3041 2.0838 3.1304 C 0 0 0 0 0 0 0.9322 0.7904 2.6894 C 0 0 0 0 0 0 1.8412 0.0451 1.9037 C 0 0 0 0 0 0 1.4349 -1.3337 1.3972 C 0 0 0 0 0 0 2.6044 -2.2491 0.9774 C 0 0 0 0 0 0 -0.2836 0.2076 2.9695 O 0 0 0 0 0 0 -1.1329 0.8233 3.9367 C 0 0 0 0 0 0 -2.3433 -0.0560 4.2763 C 0 0 0 0 0 0 -2.3323 -1.2566 3.9207 O 0 0 0 0 0 0 7.4542 -5.1141 7.9284 H 0 0 0 0 0 0 8.1880 -7.2473 6.8754 H 0 0 0 0 0 0 7.6320 -7.7207 4.5048 H 0 0 0 0 0 0 5.6016 -3.9142 4.2370 H 0 0 0 0 0 0 6.1587 -3.4549 6.5997 H 0 0 0 0 0 0 3.7525 -5.7557 3.9114 H 0 0 0 0 0 0 1.7249 -7.1859 3.6214 H 0 0 0 0 0 0 1.8761 -9.2109 2.1589 H 0 0 0 0 0 0 5.8370 -8.4751 1.2787 H 0 0 0 0 0 0 8.2551 -4.0023 2.0299 H 0 0 0 0 0 0 4.1576 -4.7882 0.9884 H 0 0 0 0 0 0 4.3407 -2.9004 -1.0760 H 0 0 0 0 0 0 5.5570 -1.6735 -0.8070 H 0 0 0 0 0 0 4.9466 0.2784 0.4303 H 0 0 0 0 0 0 4.4248 2.2846 1.7601 H 0 0 0 0 0 0 2.8344 3.6047 3.1345 H 0 0 0 0 0 0 0.6335 2.6837 3.7264 H 0 0 0 0 0 0 0.8237 -1.8441 2.1439 H 0 0 0 0 0 0 0.7810 -1.1671 0.5410 H 0 0 0 0 0 0 2.2588 -2.9666 0.2332 H 0 0 0 0 0 0 2.9112 -2.8258 1.8500 H 0 0 0 0 0 0 -0.5882 1.0052 4.8636 H 0 0 0 0 0 0 -1.4982 1.7787 3.5592 H 0 0 0 0 0 0 -3.2679 0.4963 4.9135 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 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 14 43 1 0 0 0 15 19 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 18 19 1 0 0 0 18 20 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 30 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 31 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 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03793177 > 7_S_15_9_4_8 > -3.52412 > 0.000118763 > 1 > 7_S_15_9_4_8 $$$$ ZINC03793286 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0434 4.6447 -10.2245 C 0 0 0 0 0 0 -0.6082 3.8982 -11.3314 N 0 0 0 0 0 0 0.1057 3.1103 -12.2236 C 0 0 0 0 0 0 -0.8084 2.5813 -13.0999 C 0 0 0 0 0 0 -2.0831 3.0330 -12.7677 N 0 0 0 0 0 0 -1.9017 3.7851 -11.6856 C 0 0 0 0 0 0 -3.2257 4.5682 -10.8289 S 0 0 0 0 0 0 -3.9608 3.0530 -10.1403 C 0 0 0 0 0 0 -3.2827 2.6984 -8.8301 C 0 0 0 0 0 0 -3.9126 2.9143 -7.5935 C 0 0 0 0 0 0 -3.1960 2.6123 -6.4231 C 0 0 0 0 0 0 -1.8673 2.1314 -6.5140 C 0 0 0 0 0 0 -1.3230 1.9550 -7.8102 C 0 0 0 0 0 0 -2.0382 2.2114 -8.9280 N 0 0 0 0 0 0 0.0785 1.5458 -7.9915 C 0 0 0 0 0 0 0.6760 1.3428 -9.1795 C 0 0 0 0 0 0 2.1567 1.0012 -9.3689 C 0 0 0 0 0 0 2.6542 0.2165 -8.5333 O 0 0 0 0 0 0 -1.0788 1.8433 -5.4178 O 0 0 0 0 0 0 -1.6090 2.0501 -4.1197 C 0 0 0 0 0 0 -0.5261 1.6613 -3.1088 C 0 0 0 0 0 0 -0.9724 1.8579 -1.6527 C 0 0 0 0 0 0 0.1164 1.4629 -0.6452 C 0 0 0 0 0 0 -0.3304 1.6837 0.7873 C 0 0 0 0 0 0 -0.0969 2.9207 1.4202 C 0 0 0 0 0 0 -0.5159 3.1299 2.7487 C 0 0 0 0 0 0 -1.1777 2.1001 3.4633 C 0 0 0 0 0 0 -1.4077 0.8678 2.8197 C 0 0 0 0 0 0 -0.9894 0.6570 1.4918 C 0 0 0 0 0 0 -1.6211 2.2181 4.7628 O 0 0 0 0 0 0 -1.3984 3.4484 5.4351 C 0 0 0 0 0 0 0.9413 4.2462 -9.9752 H 0 0 0 0 0 0 0.0492 5.6946 -10.4984 H 0 0 0 0 0 0 -0.6799 4.5552 -9.3450 H 0 0 0 0 0 0 1.1754 2.9605 -12.1294 H 0 0 0 0 0 0 -0.6486 1.9056 -13.9273 H 0 0 0 0 0 0 -3.8713 2.2257 -10.8455 H 0 0 0 0 0 0 -5.0241 3.2194 -9.9743 H 0 0 0 0 0 0 -4.9139 3.3126 -7.5406 H 0 0 0 0 0 0 -3.6757 2.7771 -5.4713 H 0 0 0 0 0 0 0.6780 1.4201 -7.1018 H 0 0 0 0 0 0 0.0987 1.4375 -10.0832 H 0 0 0 0 0 0 -2.4970 1.4344 -3.9686 H 0 0 0 0 0 0 -1.8851 3.0972 -3.9853 H 0 0 0 0 0 0 0.3694 2.2530 -3.3037 H 0 0 0 0 0 0 -0.2449 0.6202 -3.2732 H 0 0 0 0 0 0 -1.8711 1.2692 -1.4647 H 0 0 0 0 0 0 -1.2481 2.9017 -1.4973 H 0 0 0 0 0 0 0.3893 0.4151 -0.7788 H 0 0 0 0 0 0 1.0247 2.0386 -0.8294 H 0 0 0 0 0 0 0.4041 3.7153 0.8863 H 0 0 0 0 0 0 -0.3172 4.0914 3.1953 H 0 0 0 0 0 0 -1.9119 0.0757 3.3530 H 0 0 0 0 0 0 -1.1779 -0.2946 1.0162 H 0 0 0 0 0 0 -1.8010 3.3838 6.4458 H 0 0 0 0 0 0 -0.3335 3.6701 5.5179 H 0 0 0 0 0 0 -1.9025 4.2744 4.9316 H 0 0 0 0 0 0 2.7218 1.5967 -10.3118 O 0 5 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 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 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 19 1 0 0 0 13 14 1 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 18 2 0 0 0 17 58 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 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 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 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03793286 > -62.9839 > 8.26029e-05 > 1 $$$$ ZINC03799906 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -0.0893 1.3014 -0.0222 C 0 0 0 0 0 0 -0.7233 1.6913 1.2777 C 0 0 0 0 0 0 -0.0899 1.9077 2.5488 C 0 0 0 0 0 0 1.2103 1.8620 3.1001 C 0 0 0 0 0 0 1.3908 2.2039 4.4651 C 0 0 0 0 0 0 0.2492 2.5438 5.2432 C 0 0 0 0 0 0 -1.0043 2.5993 4.7467 N 0 0 0 0 0 0 -1.1296 2.2809 3.4314 C 0 0 0 0 0 0 -2.2836 2.2428 2.6499 N 0 0 0 0 0 0 -2.0169 1.8920 1.3586 N 0 0 0 0 0 0 -3.6244 2.5290 3.0282 C 0 0 0 0 0 0 -4.0910 2.2460 4.3330 C 0 0 0 0 0 0 -5.4224 2.5299 4.6954 C 0 0 0 0 0 0 -6.3045 3.0959 3.7557 C 0 0 0 0 0 0 -5.8536 3.3759 2.4520 C 0 0 0 0 0 0 -4.5219 3.0924 2.0903 C 0 0 0 0 0 0 0.3177 2.8570 6.7419 C 0 0 0 0 0 0 -0.0361 4.3258 7.0241 C 0 0 0 0 0 0 -0.5493 1.8882 7.5644 C 0 0 0 0 0 0 2.7586 2.1902 5.0192 C 0 0 0 0 0 0 3.3591 3.2411 5.6031 C 0 0 0 0 0 0 4.7568 3.2193 6.1812 C 0 0 1 0 0 0 5.1562 2.2045 6.1465 H 0 0 0 0 0 0 5.6953 4.1677 5.4124 C 0 0 0 0 0 0 7.1813 4.0557 5.8151 C 0 0 1 0 0 0 7.4953 3.0124 5.7509 H 0 0 0 0 0 0 8.1036 4.8802 4.8832 C 0 0 0 0 0 0 9.5941 4.7865 5.2308 C 0 0 0 0 0 0 9.8945 4.6179 6.4357 O 0 0 0 0 0 0 7.3347 4.4606 7.1659 O 0 0 0 0 0 0 4.7002 3.6394 7.5234 O 0 0 0 0 0 0 2.3455 1.4747 2.2428 C 0 0 0 0 0 0 2.5014 0.1341 1.8289 C 0 0 0 0 0 0 3.5769 -0.2416 1.0000 C 0 0 0 0 0 0 4.5120 0.7220 0.5807 C 0 0 0 0 0 0 4.3732 2.0594 0.9946 C 0 0 0 0 0 0 3.2936 2.4322 1.8201 C 0 0 0 0 0 0 5.5389 0.3614 -0.2231 F 0 0 0 0 0 0 0.1861 0.2472 -0.0241 H 0 0 0 0 0 0 0.8134 1.8821 -0.2119 H 0 0 0 0 0 0 -0.7635 1.4658 -0.8633 H 0 0 0 0 0 0 -3.4319 1.8063 5.0670 H 0 0 0 0 0 0 -5.7640 2.3121 5.6967 H 0 0 0 0 0 0 -7.3253 3.3142 4.0346 H 0 0 0 0 0 0 -6.5270 3.8091 1.7271 H 0 0 0 0 0 0 -4.1868 3.3135 1.0873 H 0 0 0 0 0 0 1.3309 2.7015 7.1047 H 0 0 0 0 0 0 -1.0588 4.5523 6.7214 H 0 0 0 0 0 0 0.0610 4.5575 8.0844 H 0 0 0 0 0 0 0.6276 4.9955 6.4771 H 0 0 0 0 0 0 -1.6053 1.9830 7.3104 H 0 0 0 0 0 0 -0.2536 0.8553 7.3801 H 0 0 0 0 0 0 -0.4446 2.0788 8.6322 H 0 0 0 0 0 0 3.2971 1.2556 4.9494 H 0 0 0 0 0 0 2.8392 4.1849 5.6799 H 0 0 0 0 0 0 5.6179 3.9336 4.3497 H 0 0 0 0 0 0 5.3589 5.2006 5.5149 H 0 0 0 0 0 0 7.9803 4.5513 3.8514 H 0 0 0 0 0 0 7.8270 5.9335 4.9110 H 0 0 0 0 0 0 8.2969 4.5597 7.2511 H 0 0 0 0 0 0 5.5820 3.9737 7.7150 H 0 0 0 0 0 0 1.7870 -0.6096 2.1507 H 0 0 0 0 0 0 3.6904 -1.2681 0.6850 H 0 0 0 0 0 0 5.0980 2.7962 0.6802 H 0 0 0 0 0 0 3.1937 3.4594 2.1408 H 0 0 0 0 0 0 10.4013 4.8959 4.2849 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 32 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 17 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 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 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 30 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 66 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03799906 > 22_R_31_21_24_23 > 25_S_30_27_24_26 > -12.3759 > 9.99186e-05 > 1 > 22_R_31_21_24_23 > 25_S_30_27_24_26 $$$$ ZINC03799915 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -2.8026 -1.2884 4.4698 C 0 0 0 0 0 0 -3.0544 -0.2874 3.3846 C 0 0 0 0 0 0 -3.8493 0.9112 3.4448 C 0 0 0 0 0 0 -4.6465 1.6111 4.3777 C 0 0 0 0 0 0 -5.2471 2.8360 3.9844 C 0 0 0 0 0 0 -5.0609 3.2967 2.6497 C 0 0 0 0 0 0 -4.3073 2.6523 1.7334 N 0 0 0 0 0 0 -3.7322 1.5028 2.1685 C 0 0 0 0 0 0 -2.9127 0.6399 1.4615 N 0 0 0 0 0 0 -2.5174 -0.4362 2.1954 N 0 0 0 0 0 0 -2.4516 0.7718 0.0933 C 0 0 0 0 0 0 -1.1814 1.6013 0.0229 C 0 0 0 0 0 0 0.0809 0.9728 0.0525 C 0 0 0 0 0 0 1.2572 1.7457 -0.0060 C 0 0 0 0 0 0 1.1748 3.1492 -0.0915 C 0 0 0 0 0 0 -0.0842 3.7801 -0.1156 C 0 0 0 0 0 0 -1.2604 3.0077 -0.0583 C 0 0 0 0 0 0 -5.7179 4.5682 2.1016 C 0 0 0 0 0 0 -4.6695 5.6452 1.7799 C 0 0 0 0 0 0 -6.6216 4.2655 0.8941 C 0 0 0 0 0 0 -6.0445 3.5789 4.9791 C 0 0 0 0 0 0 -5.8055 4.8453 5.3601 C 0 0 0 0 0 0 -6.6336 5.6089 6.3698 C 0 0 1 0 0 0 -7.5037 5.0171 6.6586 H 0 0 0 0 0 0 -5.8090 5.9558 7.6231 C 0 0 0 0 0 0 -6.6342 6.5609 8.7789 C 0 0 1 0 0 0 -7.4791 5.9067 9.0006 H 0 0 0 0 0 0 -5.8027 6.7076 10.0774 C 0 0 0 0 0 0 -6.5849 7.2873 11.2622 C 0 0 0 0 0 0 -7.5065 8.0958 11.0028 O 0 0 0 0 0 0 -7.1643 7.8127 8.3737 O 0 0 0 0 0 0 -7.0757 6.8084 5.7806 O 0 0 0 0 0 0 -4.8218 1.0609 5.7341 C 0 0 0 0 0 0 -5.6188 -0.0857 5.9411 C 0 0 0 0 0 0 -5.7812 -0.6245 7.2327 C 0 0 0 0 0 0 -5.1499 -0.0166 8.3331 C 0 0 0 0 0 0 -4.3607 1.1322 8.1412 C 0 0 0 0 0 0 -4.1972 1.6656 6.8471 C 0 0 0 0 0 0 -5.2993 -0.5408 9.5715 F 0 0 0 0 0 0 -3.6723 -1.9259 4.6260 H 0 0 0 0 0 0 -1.9586 -1.9360 4.2309 H 0 0 0 0 0 0 -2.5759 -0.7965 5.4159 H 0 0 0 0 0 0 -3.2383 1.2447 -0.4959 H 0 0 0 0 0 0 -2.2869 -0.2190 -0.3316 H 0 0 0 0 0 0 0.1473 -0.1029 0.1316 H 0 0 0 0 0 0 2.2223 1.2615 0.0215 H 0 0 0 0 0 0 2.0766 3.7426 -0.1311 H 0 0 0 0 0 0 -0.1499 4.8570 -0.1715 H 0 0 0 0 0 0 -2.2250 3.4969 -0.0641 H 0 0 0 0 0 0 -6.3842 4.9907 2.8499 H 0 0 0 0 0 0 -5.1426 6.5653 1.4376 H 0 0 0 0 0 0 -4.0791 5.8862 2.6640 H 0 0 0 0 0 0 -3.9816 5.3102 1.0033 H 0 0 0 0 0 0 -7.3832 3.5313 1.1573 H 0 0 0 0 0 0 -7.1317 5.1654 0.5510 H 0 0 0 0 0 0 -6.0493 3.8664 0.0564 H 0 0 0 0 0 0 -6.8828 3.0534 5.4143 H 0 0 0 0 0 0 -4.9705 5.3863 4.9395 H 0 0 0 0 0 0 -5.3441 5.0387 7.9879 H 0 0 0 0 0 0 -4.9862 6.6238 7.3638 H 0 0 0 0 0 0 -5.4101 5.7369 10.3797 H 0 0 0 0 0 0 -4.9424 7.3536 9.9061 H 0 0 0 0 0 0 -7.4702 8.1963 9.2116 H 0 0 0 0 0 0 -7.2403 7.4010 6.5208 H 0 0 0 0 0 0 -6.1075 -0.5542 5.0994 H 0 0 0 0 0 0 -6.3907 -1.5025 7.3852 H 0 0 0 0 0 0 -3.8847 1.6037 8.9887 H 0 0 0 0 0 0 -3.5945 2.5512 6.7046 H 0 0 0 0 0 0 -6.2373 6.9166 12.4023 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 21 1 0 0 0 6 7 2 0 0 0 6 18 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 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 31 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 69 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC03799915 > 23_R_32_22_25_24 > 26_S_31_28_25_27 > -18.3555 > 7.19665e-05 > 1 > 23_R_32_22_25_24 > 26_S_31_28_25_27 $$$$ ZINC03801226 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.9783 2.6076 8.1025 C 0 0 0 0 0 0 5.3062 2.3778 8.8324 C 0 0 0 0 0 0 5.5700 0.9045 9.0675 C 0 0 0 0 0 0 6.3690 0.1676 8.1798 C 0 0 0 0 0 0 6.5524 -1.2171 8.4015 C 0 0 0 0 0 0 5.9097 -1.7903 9.5219 C 0 0 0 0 0 0 6.1062 -3.2229 9.7385 C 0 0 0 0 0 0 6.8402 -3.9614 8.8902 C 0 0 0 0 0 0 7.4912 -3.3915 7.7138 C 0 0 0 0 0 0 8.1343 -4.1066 6.9444 O 0 0 0 0 0 0 7.3531 -2.0433 7.5290 N 0 0 0 0 0 0 8.0295 -1.4128 6.3757 C 0 0 0 0 0 0 7.1008 -1.0337 5.2271 C 0 0 0 0 0 0 6.0070 -1.8493 4.8642 C 0 0 0 0 0 0 5.1420 -1.4562 3.8251 C 0 0 0 0 0 0 5.3517 -0.2428 3.1376 C 0 0 0 0 0 0 6.4675 0.5561 3.4787 C 0 0 0 0 0 0 7.3337 0.1612 4.5154 C 0 0 0 0 0 0 4.4363 0.0898 2.1051 N 0 0 0 0 0 0 4.1263 1.2852 1.5690 C 0 0 0 0 0 0 4.6804 2.3325 1.9107 O 0 0 0 0 0 0 3.0727 1.1823 0.5525 C 0 0 0 0 0 0 2.9020 2.2078 -0.3073 C 0 0 0 0 0 0 1.8809 2.2771 -1.4541 C 0 0 0 0 0 0 0.8077 2.8604 -1.1945 O 0 0 0 0 0 0 2.2784 -0.0725 0.4937 C 0 0 0 0 0 0 2.3832 -0.9286 -0.6232 C 0 0 0 0 0 0 1.6605 -2.1362 -0.6704 C 0 0 0 0 0 0 0.8231 -2.4988 0.4020 C 0 0 0 0 0 0 0.7013 -1.6455 1.5156 C 0 0 0 0 0 0 1.4227 -0.4364 1.5582 C 0 0 0 0 0 0 5.1130 -0.9635 10.3511 C 0 0 0 0 0 0 4.9643 0.3569 10.1361 N 0 0 0 0 0 0 4.3832 -1.4850 11.5778 C 0 0 0 0 0 0 5.2559 -1.4183 12.8366 C 0 0 0 0 0 0 3.1435 2.2074 8.6786 H 0 0 0 0 0 0 3.7976 3.6699 7.9404 H 0 0 0 0 0 0 3.9779 2.1151 7.1293 H 0 0 0 0 0 0 5.2973 2.8946 9.7927 H 0 0 0 0 0 0 6.1266 2.8080 8.2575 H 0 0 0 0 0 0 6.7953 0.6759 7.3295 H 0 0 0 0 0 0 5.6593 -3.6921 10.6007 H 0 0 0 0 0 0 6.9666 -5.0174 9.0781 H 0 0 0 0 0 0 8.8186 -2.0383 5.9557 H 0 0 0 0 0 0 8.5638 -0.5303 6.7277 H 0 0 0 0 0 0 5.8191 -2.7798 5.3787 H 0 0 0 0 0 0 4.3056 -2.0895 3.5666 H 0 0 0 0 0 0 6.6761 1.4759 2.9523 H 0 0 0 0 0 0 8.1736 0.7930 4.7639 H 0 0 0 0 0 0 3.8536 -0.6524 1.7476 H 0 0 0 0 0 0 3.5255 3.0828 -0.2132 H 0 0 0 0 0 0 3.0056 -0.6355 -1.4588 H 0 0 0 0 0 0 1.7394 -2.7701 -1.5410 H 0 0 0 0 0 0 0.2596 -3.4189 0.3592 H 0 0 0 0 0 0 0.0434 -1.9079 2.3305 H 0 0 0 0 0 0 1.3143 0.2261 2.4050 H 0 0 0 0 0 0 3.4875 -0.8813 11.7310 H 0 0 0 0 0 0 4.0201 -2.4971 11.4067 H 0 0 0 0 0 0 4.7129 -1.7799 13.7093 H 0 0 0 0 0 0 6.1556 -2.0230 12.7221 H 0 0 0 0 0 0 5.5667 -0.3919 13.0348 H 0 0 0 0 0 0 2.2504 1.7681 -2.5343 O 0 5 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 39 1 0 0 0 2 40 1 0 0 0 3 33 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 2 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 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 44 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 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 62 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 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03801226 > -36.0469 > 0.000132438 > 1 $$$$ ZINC03802126 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -3.1938 -1.9596 3.6284 C 0 0 0 0 0 0 -3.2255 -1.4012 2.2011 C 0 0 0 0 0 0 -1.8252 -1.0413 1.6812 C 0 0 0 0 0 0 -1.8448 -0.4794 0.2527 C 0 0 0 0 0 0 -0.4762 -0.1343 -0.2336 C 0 0 0 0 0 0 0.2687 -1.0230 -0.9146 N 0 0 0 0 0 0 -0.0208 -1.9579 -1.1454 H 0 0 0 0 0 0 1.4869 -0.4184 -1.1684 C 0 0 0 0 0 0 2.6609 -0.8266 -1.8254 C 0 0 0 0 0 0 3.7487 0.0685 -1.8908 C 0 0 0 0 0 0 3.6437 1.3550 -1.3030 C 0 0 0 0 0 0 2.4594 1.7494 -0.6369 C 0 0 0 0 0 0 1.3622 0.8704 -0.5677 C 0 0 0 0 0 0 0.1134 1.0327 0.0089 N 0 0 0 0 0 0 4.8085 2.2790 -1.3737 C 0 0 0 0 0 0 4.7339 3.7303 -1.6087 C 0 0 0 0 0 0 5.8921 4.4338 -1.6036 C 0 0 0 0 0 0 7.1959 3.8122 -1.3913 C 0 0 0 0 0 0 8.2547 4.4365 -1.4357 O 0 0 0 0 0 0 7.1327 2.4661 -1.1942 N 0 0 0 0 0 0 5.9656 1.7221 -1.2068 N 0 0 0 0 0 0 8.3266 1.6933 -0.8419 C 0 0 0 0 0 0 8.5495 1.5890 0.6591 C 0 0 0 0 0 0 9.0388 2.6894 1.3936 C 0 0 0 0 0 0 9.2267 2.5845 2.7860 C 0 0 0 0 0 0 8.9330 1.3846 3.4675 C 0 0 0 0 0 0 8.4369 0.2911 2.7271 C 0 0 0 0 0 0 8.2416 0.3904 1.3357 C 0 0 0 0 0 0 9.1897 1.2521 4.9147 C 0 0 0 0 0 0 10.2798 0.4259 5.2763 C 0 0 0 0 0 0 10.6603 0.2490 6.6182 C 0 0 0 0 0 0 9.9487 0.9079 7.6322 C 0 0 0 0 0 0 8.8581 1.7285 7.2932 C 0 0 0 0 0 0 8.4519 1.9094 5.9484 C 0 0 0 0 0 0 7.2438 2.7878 5.6950 C 0 0 0 0 0 0 6.6252 2.7240 4.6112 O 0 0 0 0 0 0 3.4010 4.4162 -1.8764 C 0 0 0 0 0 0 -2.7691 -1.2356 4.3250 H 0 0 0 0 0 0 -4.1983 -2.2025 3.9755 H 0 0 0 0 0 0 -2.5935 -2.8682 3.6854 H 0 0 0 0 0 0 -3.8624 -0.5157 2.1773 H 0 0 0 0 0 0 -3.6887 -2.1333 1.5384 H 0 0 0 0 0 0 -1.1822 -1.9217 1.7143 H 0 0 0 0 0 0 -1.3661 -0.3049 2.3436 H 0 0 0 0 0 0 -2.4579 0.4223 0.2166 H 0 0 0 0 0 0 -2.3010 -1.1931 -0.4336 H 0 0 0 0 0 0 2.7375 -1.8091 -2.2636 H 0 0 0 0 0 0 4.6631 -0.2318 -2.3854 H 0 0 0 0 0 0 2.3859 2.7015 -0.1376 H 0 0 0 0 0 0 5.8709 5.4996 -1.7697 H 0 0 0 0 0 0 8.2504 0.6918 -1.2668 H 0 0 0 0 0 0 9.2206 2.1250 -1.2952 H 0 0 0 0 0 0 9.2561 3.6249 0.8996 H 0 0 0 0 0 0 9.5799 3.4355 3.3493 H 0 0 0 0 0 0 8.1900 -0.6240 3.2434 H 0 0 0 0 0 0 7.8391 -0.4531 0.7963 H 0 0 0 0 0 0 10.8411 -0.0703 4.4990 H 0 0 0 0 0 0 11.4992 -0.3831 6.8654 H 0 0 0 0 0 0 10.2294 0.7880 8.6674 H 0 0 0 0 0 0 8.3056 2.2291 8.0758 H 0 0 0 0 0 0 2.9292 4.7167 -0.9406 H 0 0 0 0 0 0 3.5498 5.3180 -2.4708 H 0 0 0 0 0 0 2.7172 3.7759 -2.4342 H 0 0 0 0 0 0 6.8665 3.5492 6.6163 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 14 2 0 0 0 5 6 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 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 15 21 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 50 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 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 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03802126 > 57.2062 > 9.3005e-05 > 1 $$$$ ZINC03802974 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 10.7981 5.8728 3.8091 C 0 0 0 0 0 0 9.2728 5.8969 3.9597 C 0 0 0 0 0 0 8.6130 6.9773 3.0897 C 0 0 0 0 0 0 7.0841 7.0003 3.2318 C 0 0 0 0 0 0 6.4417 8.0336 2.3620 C 0 0 0 0 0 0 6.2221 9.2786 2.7677 N 0 0 0 0 0 0 5.6698 9.9561 1.6712 C 0 0 0 0 0 0 5.5785 9.0456 0.6396 C 0 0 0 0 0 0 6.0806 7.8275 1.0825 N 0 0 0 0 0 0 6.2123 6.6208 0.2748 C 0 0 0 0 0 0 5.3277 5.4801 0.7602 C 0 0 0 0 0 0 3.9338 5.6521 0.8570 C 0 0 0 0 0 0 3.1221 4.6026 1.3303 C 0 0 0 0 0 0 3.6766 3.3634 1.7325 C 0 0 0 0 0 0 5.0752 3.1990 1.6072 C 0 0 0 0 0 0 5.8915 4.2376 1.1170 C 0 0 0 0 0 0 2.8085 2.3119 2.3203 C 0 0 0 0 0 0 1.8269 2.7243 3.2563 C 0 0 0 0 0 0 0.9654 1.8064 3.8835 C 0 0 0 0 0 0 1.0741 0.4395 3.5871 C 0 0 0 0 0 0 2.0459 0.0098 2.6671 C 0 0 0 0 0 0 2.9170 0.9189 2.0257 C 0 0 0 0 0 0 3.8884 0.3372 1.0787 C 0 0 0 0 0 0 5.4304 -0.8628 0.3334 N 0 0 0 0 0 0 4.7838 -0.2961 -0.6998 N 0 0 0 0 0 0 3.7734 0.4643 -0.2484 N 0 0 0 0 0 0 5.2747 11.3900 1.7567 C 0 0 0 0 0 0 5.0297 11.8711 3.0692 C 0 0 0 0 0 0 4.5657 13.1749 3.3210 C 0 0 0 0 0 0 4.3197 14.0410 2.2465 C 0 0 0 0 0 0 4.5570 13.5930 0.9360 C 0 0 0 0 0 0 5.0458 12.2907 0.6670 C 0 0 0 0 0 0 5.2941 11.9700 -0.7817 C 0 0 0 0 0 0 6.3489 11.4022 -1.1361 O 0 0 0 0 0 0 11.0866 5.6707 2.7770 H 0 0 0 0 0 0 11.2373 6.8277 4.0991 H 0 0 0 0 0 0 11.2387 5.0971 4.4355 H 0 0 0 0 0 0 9.0138 6.0625 5.0060 H 0 0 0 0 0 0 8.8685 4.9190 3.6931 H 0 0 0 0 0 0 8.8725 6.8134 2.0435 H 0 0 0 0 0 0 9.0058 7.9612 3.3503 H 0 0 0 0 0 0 6.8147 7.2208 4.2645 H 0 0 0 0 0 0 6.6586 6.0229 3.0191 H 0 0 0 0 0 0 5.2321 9.1878 -0.3763 H 0 0 0 0 0 0 7.2600 6.3218 0.2703 H 0 0 0 0 0 0 5.9504 6.8578 -0.7569 H 0 0 0 0 0 0 3.4894 6.5968 0.5769 H 0 0 0 0 0 0 2.0565 4.7605 1.3938 H 0 0 0 0 0 0 5.5349 2.2617 1.8881 H 0 0 0 0 0 0 6.9551 4.0729 1.0319 H 0 0 0 0 0 0 1.7415 3.7702 3.5099 H 0 0 0 0 0 0 0.2290 2.1532 4.5926 H 0 0 0 0 0 0 0.4233 -0.2798 4.0601 H 0 0 0 0 0 0 2.1457 -1.0394 2.4295 H 0 0 0 0 0 0 5.1845 11.2105 3.9077 H 0 0 0 0 0 0 4.3883 13.4968 4.3354 H 0 0 0 0 0 0 3.9535 15.0423 2.4181 H 0 0 0 0 0 0 4.3760 14.2558 0.1014 H 0 0 0 0 0 0 4.8605 -0.4899 1.4891 N 0 5 0 0 0 0 4.4664 12.4024 -1.6190 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 7 27 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC03802974 > 85.4326 > 0.000108888 > 1 $$$$ ZINC03805613 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -2.3168 8.8149 -1.1827 C 0 0 0 0 0 0 -2.2617 7.6588 -1.9816 C 0 0 0 0 0 0 -1.3588 6.6253 -1.6650 C 0 0 0 0 0 0 -0.4966 6.7323 -0.5486 C 0 0 0 0 0 0 -0.5657 7.9003 0.2453 C 0 0 0 0 0 0 -1.4672 8.9352 -0.0686 C 0 0 0 0 0 0 0.4386 5.6413 -0.2201 C 0 0 0 0 0 0 1.7231 5.6943 0.2698 C 0 0 0 0 0 0 2.1663 4.3968 0.4004 N 0 0 0 0 0 0 1.1684 3.5808 0.0115 C 0 0 0 0 0 0 1.1774 2.1101 -0.0200 C 0 0 0 0 0 0 0.2883 1.3762 0.7967 C 0 0 0 0 0 0 0.2861 -0.0320 0.7705 C 0 0 0 0 0 0 1.1721 -0.7215 -0.0773 C 0 0 0 0 0 0 2.0581 -0.0017 -0.8994 C 0 0 0 0 0 0 2.0579 1.4061 -0.8720 C 0 0 0 0 0 0 3.4858 3.9327 0.8646 C 0 0 0 0 0 0 4.5714 4.1365 -0.2031 C 0 0 0 0 0 0 5.9162 3.5280 0.2101 C 0 0 0 0 0 0 6.9855 3.6983 -0.8762 C 0 0 0 0 0 0 8.3109 3.0268 -0.4976 C 0 0 0 0 0 0 9.3667 3.1569 -1.6026 C 0 0 0 0 0 0 10.6681 2.4270 -1.2488 C 0 0 0 0 0 0 11.7166 2.5212 -2.3640 C 0 0 0 0 0 0 12.9928 1.7409 -2.0207 C 0 0 0 0 0 0 14.0520 1.8078 -3.1374 C 0 0 0 0 0 0 15.3055 0.9902 -2.8167 C 0 0 0 0 0 0 15.3683 0.4056 -1.7126 O 0 0 0 0 0 0 2.5368 6.8827 0.5744 C 0 0 0 0 0 0 2.9733 7.1458 1.8923 C 0 0 0 0 0 0 3.7528 8.2832 2.1769 C 0 0 0 0 0 0 4.1013 9.1738 1.1453 C 0 0 0 0 0 0 3.6667 8.9264 -0.1695 C 0 0 0 0 0 0 2.8878 7.7880 -0.4515 C 0 0 0 0 0 0 -3.0075 9.6110 -1.4259 H 0 0 0 0 0 0 -2.9113 7.5711 -2.8418 H 0 0 0 0 0 0 -1.3295 5.7573 -2.3072 H 0 0 0 0 0 0 0.0735 8.0196 1.1089 H 0 0 0 0 0 0 -1.5070 9.8249 0.5450 H 0 0 0 0 0 0 -0.3945 1.8844 1.4629 H 0 0 0 0 0 0 -0.3913 -0.5888 1.4037 H 0 0 0 0 0 0 1.1745 -1.8031 -0.0964 H 0 0 0 0 0 0 2.7390 -0.5335 -1.5506 H 0 0 0 0 0 0 2.7448 1.9364 -1.5161 H 0 0 0 0 0 0 3.7413 4.4749 1.7749 H 0 0 0 0 0 0 3.4196 2.8823 1.1507 H 0 0 0 0 0 0 4.2568 3.6896 -1.1465 H 0 0 0 0 0 0 4.7062 5.2016 -0.3992 H 0 0 0 0 0 0 6.2645 3.9883 1.1364 H 0 0 0 0 0 0 5.7887 2.4652 0.4228 H 0 0 0 0 0 0 6.6271 3.2722 -1.8145 H 0 0 0 0 0 0 7.1577 4.7593 -1.0641 H 0 0 0 0 0 0 8.6974 3.4618 0.4254 H 0 0 0 0 0 0 8.1391 1.9693 -0.2911 H 0 0 0 0 0 0 8.9734 2.7511 -2.5356 H 0 0 0 0 0 0 9.5807 4.2103 -1.7886 H 0 0 0 0 0 0 11.0851 2.8364 -0.3275 H 0 0 0 0 0 0 10.4560 1.3757 -1.0488 H 0 0 0 0 0 0 11.3019 2.1327 -3.2948 H 0 0 0 0 0 0 11.9707 3.5658 -2.5479 H 0 0 0 0 0 0 13.4273 2.1230 -1.0957 H 0 0 0 0 0 0 12.7466 0.6952 -1.8291 H 0 0 0 0 0 0 13.6434 1.4310 -4.0741 H 0 0 0 0 0 0 14.3607 2.8378 -3.3113 H 0 0 0 0 0 0 2.7133 6.4788 2.7018 H 0 0 0 0 0 0 4.0868 8.4757 3.1873 H 0 0 0 0 0 0 4.7024 10.0464 1.3620 H 0 0 0 0 0 0 3.9347 9.6117 -0.9619 H 0 0 0 0 0 0 2.5652 7.6170 -1.4689 H 0 0 0 0 0 0 16.1851 0.9688 -3.7022 O 0 5 0 0 0 0 0.1191 4.3191 -0.3605 N 0 3 0 0 0 0 -0.7646 3.9533 -0.6921 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 71 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 71 2 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 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 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 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 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 25 62 1 0 0 0 26 27 1 0 0 0 26 63 1 0 0 0 26 64 1 0 0 0 27 28 2 0 0 0 27 70 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 33 2 0 0 0 32 67 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 69 1 0 0 0 71 72 1 0 0 0 M CHG 2 70 -1 71 1 M END > ZINC03805613 > 22.2424 > 4.88153e-05 > 1 $$$$ ZINC03805773 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.7041 -1.7377 5.9640 C 0 0 0 0 0 0 4.3632 -2.0162 4.6264 C 0 0 0 0 0 0 3.2696 -1.3587 4.0275 C 0 0 0 0 0 0 2.5040 -0.4189 4.7523 C 0 0 0 0 0 0 2.8588 -0.1457 6.0917 C 0 0 0 0 0 0 3.9508 -0.8003 6.6969 C 0 0 0 0 0 0 1.3628 0.2521 4.1117 C 0 0 0 0 0 0 0.2502 0.8654 4.6533 C 0 0 0 0 0 0 -0.4857 1.3452 3.5854 N 0 0 0 0 0 0 0.1557 1.0126 2.4616 C 0 0 0 0 0 0 1.2810 0.3551 2.7151 N 0 0 0 0 0 0 -0.3647 1.3385 1.2642 O 0 0 0 0 0 0 0.4014 0.9485 0.1335 C 0 0 0 0 0 0 -0.3333 1.4235 -1.1264 C 0 0 0 0 0 0 0.4055 1.0654 -2.4239 C 0 0 0 0 0 0 -0.3415 1.5552 -3.6735 C 0 0 0 0 0 0 0.3879 1.2079 -4.9782 C 0 0 0 0 0 0 -0.3701 1.7094 -6.2170 C 0 0 0 0 0 0 0.3462 1.3729 -7.5295 C 0 0 0 0 0 0 -0.5842 1.9888 -8.9554 S 0 0 0 0 0 0 -1.8704 1.2910 -8.8310 O 0 0 0 0 0 0 -0.6374 3.4356 -8.7092 O 0 0 0 0 0 0 -1.7165 2.0242 3.5327 C 0 0 0 0 0 0 -1.8087 3.3044 2.9457 C 0 0 0 0 0 0 -3.0446 3.9813 2.9065 C 0 0 0 0 0 0 -4.1927 3.3829 3.4637 C 0 0 0 0 0 0 -4.1029 2.1093 4.0610 C 0 0 0 0 0 0 -2.8661 1.4336 4.0953 C 0 0 0 0 0 0 -0.2129 1.0384 6.0203 C 0 0 0 0 0 0 -0.5552 -0.0849 6.7993 C 0 0 0 0 0 0 -1.0111 0.0777 8.1218 C 0 0 0 0 0 0 -1.1269 1.3687 8.6724 C 0 0 0 0 0 0 -0.7855 2.4949 7.8990 C 0 0 0 0 0 0 -0.3300 2.3283 6.5768 C 0 0 0 0 0 0 5.5429 -2.2397 6.4253 H 0 0 0 0 0 0 4.9370 -2.7313 4.0554 H 0 0 0 0 0 0 3.0066 -1.5707 3.0016 H 0 0 0 0 0 0 2.2915 0.5774 6.6572 H 0 0 0 0 0 0 4.2076 -0.5782 7.7222 H 0 0 0 0 0 0 0.5209 -0.1362 0.1165 H 0 0 0 0 0 0 1.3964 1.3946 0.1810 H 0 0 0 0 0 0 -1.3321 0.9860 -1.1435 H 0 0 0 0 0 0 -0.4704 2.5040 -1.0728 H 0 0 0 0 0 0 1.4059 1.5001 -2.4052 H 0 0 0 0 0 0 0.5396 -0.0157 -2.4806 H 0 0 0 0 0 0 -1.3418 1.1203 -3.6967 H 0 0 0 0 0 0 -0.4784 2.6361 -3.6182 H 0 0 0 0 0 0 1.3875 1.6438 -4.9666 H 0 0 0 0 0 0 0.5194 0.1275 -5.0486 H 0 0 0 0 0 0 -1.3725 1.2797 -6.2428 H 0 0 0 0 0 0 -0.5090 2.7900 -6.1592 H 0 0 0 0 0 0 1.3234 1.8385 -7.6048 H 0 0 0 0 0 0 0.4424 0.3045 -7.6922 H 0 0 0 0 0 0 -0.9238 3.7539 2.5215 H 0 0 0 0 0 0 -3.1081 4.9570 2.4472 H 0 0 0 0 0 0 -5.1416 3.9011 3.4336 H 0 0 0 0 0 0 -4.9780 1.6482 4.4946 H 0 0 0 0 0 0 -2.7816 0.4619 4.5577 H 0 0 0 0 0 0 -0.4694 -1.0743 6.3729 H 0 0 0 0 0 0 -1.2722 -0.7887 8.7114 H 0 0 0 0 0 0 -1.4758 1.4947 9.6866 H 0 0 0 0 0 0 -0.8695 3.4864 8.3188 H 0 0 0 0 0 0 -0.0601 3.1902 5.9835 H 0 0 0 0 0 0 0.2548 1.5707 -10.0850 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 10 1 0 0 0 9 23 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 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 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 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 64 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03805773 > -76.7812 > 7.00265e-05 > 1 $$$$ ZINC03805773 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.5122 -0.4592 3.7411 C 0 0 0 0 0 0 5.1630 -0.4880 2.3790 C 0 0 0 0 0 0 3.9308 0.0448 1.9547 C 0 0 0 0 0 0 3.0257 0.6100 2.8814 C 0 0 0 0 0 0 3.3909 0.6300 4.2474 C 0 0 0 0 0 0 4.6235 0.1006 4.6767 C 0 0 0 0 0 0 1.7358 1.1716 2.4391 C 0 0 0 0 0 0 0.4874 1.0133 2.9906 C 0 0 0 0 0 0 -0.4177 1.6478 2.1709 N 0 0 0 0 0 0 0.2889 2.2385 1.1903 C 0 0 0 0 0 0 -0.2113 2.8896 0.0897 O 0 0 0 0 0 0 -1.0481 4.0095 0.3150 C 0 0 0 0 0 0 -1.3787 4.6687 -1.0326 C 0 0 0 0 0 0 -2.0693 3.7428 -2.0627 C 0 0 0 0 0 0 -1.0969 2.9398 -2.9552 C 0 0 0 0 0 0 -0.9455 1.4519 -2.5862 C 0 0 0 0 0 0 0.3191 0.8344 -3.2109 C 0 0 0 0 0 0 0.7364 -0.5323 -2.6372 C 0 0 0 0 0 0 1.4503 -0.4513 -0.9727 S 0 0 0 0 0 0 2.2486 0.7873 -0.9534 O 0 0 0 0 0 0 0.2893 -0.3739 -0.0761 O 0 0 0 0 0 0 -1.8217 1.6053 2.2953 C 0 0 0 0 0 0 -2.4712 2.2967 3.3411 C 0 0 0 0 0 0 -3.8757 2.2584 3.4425 C 0 0 0 0 0 0 -4.6313 1.5323 2.5009 C 0 0 0 0 0 0 -3.9838 0.8416 1.4579 C 0 0 0 0 0 0 -2.5801 0.8768 1.3549 C 0 0 0 0 0 0 0.1135 0.2041 4.1597 C 0 0 0 0 0 0 0.0142 -1.1978 4.0383 C 0 0 0 0 0 0 -0.3377 -1.9896 5.1479 C 0 0 0 0 0 0 -0.5929 -1.3835 6.3923 C 0 0 0 0 0 0 -0.4942 0.0144 6.5246 C 0 0 0 0 0 0 -0.1415 0.8037 5.4126 C 0 0 0 0 0 0 6.4562 -0.8730 4.0660 H 0 0 0 0 0 0 5.8329 -0.9283 1.6538 H 0 0 0 0 0 0 3.6842 -0.0126 0.9040 H 0 0 0 0 0 0 2.7233 1.0529 4.9832 H 0 0 0 0 0 0 4.8862 0.1190 5.7246 H 0 0 0 0 0 0 -0.5503 4.7244 0.9718 H 0 0 0 0 0 0 -1.9804 3.7180 0.7953 H 0 0 0 0 0 0 -2.0438 5.5090 -0.8301 H 0 0 0 0 0 0 -0.4795 5.1107 -1.4631 H 0 0 0 0 0 0 -2.7933 3.0859 -1.5783 H 0 0 0 0 0 0 -2.6578 4.3804 -2.7238 H 0 0 0 0 0 0 -1.4329 2.9937 -3.9916 H 0 0 0 0 0 0 -0.1194 3.4232 -2.9485 H 0 0 0 0 0 0 -0.9094 1.3317 -1.5095 H 0 0 0 0 0 0 -1.8281 0.8961 -2.9038 H 0 0 0 0 0 0 0.1652 0.7367 -4.2854 H 0 0 0 0 0 0 1.1610 1.5184 -3.0975 H 0 0 0 0 0 0 -0.0656 -1.2641 -2.6060 H 0 0 0 0 0 0 1.5368 -0.9487 -3.2438 H 0 0 0 0 0 0 -1.9004 2.8567 4.0669 H 0 0 0 0 0 0 -4.3762 2.7832 4.2438 H 0 0 0 0 0 0 -5.7090 1.5002 2.5800 H 0 0 0 0 0 0 -4.5609 0.2796 0.7372 H 0 0 0 0 0 0 -2.0853 0.3408 0.5544 H 0 0 0 0 0 0 0.2087 -1.6721 3.0843 H 0 0 0 0 0 0 -0.4106 -3.0627 5.0413 H 0 0 0 0 0 0 -0.8626 -1.9922 7.2438 H 0 0 0 0 0 0 -0.6880 0.4788 7.4809 H 0 0 0 0 0 0 -0.0644 1.8746 5.5293 H 0 0 0 0 0 0 2.2320 -1.6806 -0.8496 O 0 5 0 0 0 0 1.5744 1.9091 1.3019 N 0 3 0 0 0 0 2.1740 1.8183 0.4718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 64 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 64 2 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 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 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 63 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 64 65 1 0 0 0 M CHG 2 63 -1 64 1 M END > ZINC03805773 > -90.9743 > 9.55102e-05 > 1 $$$$ ZINC03806347 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 4.4689 -2.2861 -2.9987 C 0 0 0 0 0 0 6.0234 -4.0850 -2.2637 C 0 0 0 0 0 0 4.9859 -5.0213 -1.5892 C 0 0 0 0 0 0 5.4562 -6.4743 -1.3279 C 0 0 0 0 0 0 5.4407 -7.3002 -2.4914 O 0 0 0 0 0 0 6.3736 -6.9914 -3.4471 C 0 0 0 0 0 0 7.7385 -6.8132 -3.1283 C 0 0 0 0 0 0 8.6133 -6.2582 -4.0781 C 0 0 0 0 0 0 8.1337 -5.9034 -5.3546 C 0 0 0 0 0 0 6.8053 -6.2063 -5.7150 C 0 0 0 0 0 0 5.9280 -6.7556 -4.7620 C 0 0 0 0 0 0 9.0068 -5.0777 -6.2835 C 0 0 0 0 0 0 8.4942 -3.6371 -6.5269 C 0 0 1 0 0 0 7.6678 -3.6783 -7.2384 H 0 0 0 0 0 0 7.9714 -2.8962 -5.2963 C 0 0 0 0 0 0 8.8093 -2.4136 -4.5027 O 0 0 0 0 0 0 9.5427 -2.8033 -7.0801 N 0 0 0 0 0 0 9.9080 -2.7015 -8.3968 C 0 0 0 0 0 0 9.4661 -3.3680 -9.3319 O 0 0 0 0 0 0 10.8357 -1.7510 -8.5061 O 0 0 0 0 0 0 11.3600 -1.4489 -9.7879 C 0 0 0 0 0 0 12.3983 -0.3423 -9.7439 C 0 0 0 0 0 0 12.2486 0.7482 -8.8601 C 0 0 0 0 0 0 13.2068 1.7806 -8.8391 C 0 0 0 0 0 0 14.3154 1.7306 -9.7063 C 0 0 0 0 0 0 14.4642 0.6487 -10.5958 C 0 0 0 0 0 0 13.5060 -0.3840 -10.6162 C 0 0 0 0 0 0 6.7790 -1.7054 -2.3254 C 0 0 0 0 0 0 6.7136 -0.6942 -1.1961 C 0 0 0 0 0 0 7.2690 -1.0062 0.0637 C 0 0 0 0 0 0 7.1829 -0.0813 1.1222 C 0 0 0 0 0 0 6.5437 1.1579 0.9252 C 0 0 0 0 0 0 5.9961 1.4757 -0.3325 C 0 0 0 0 0 0 6.0815 0.5523 -1.3923 C 0 0 0 0 0 0 4.6157 -2.5228 -4.0512 H 0 0 0 0 0 0 3.5770 -2.8166 -2.6680 H 0 0 0 0 0 0 4.2549 -1.2197 -2.9275 H 0 0 0 0 0 0 6.1672 -4.3503 -3.3092 H 0 0 0 0 0 0 6.9881 -4.2349 -1.7774 H 0 0 0 0 0 0 4.7157 -4.5959 -0.6224 H 0 0 0 0 0 0 4.0669 -5.0537 -2.1752 H 0 0 0 0 0 0 6.4193 -6.4928 -0.8178 H 0 0 0 0 0 0 4.7579 -6.9363 -0.6295 H 0 0 0 0 0 0 8.1130 -7.0332 -2.1407 H 0 0 0 0 0 0 9.6338 -6.0359 -3.8011 H 0 0 0 0 0 0 6.4359 -5.9332 -6.6931 H 0 0 0 0 0 0 4.8907 -6.9101 -5.0183 H 0 0 0 0 0 0 10.0116 -5.0304 -5.8623 H 0 0 0 0 0 0 9.1014 -5.6005 -7.2354 H 0 0 0 0 0 0 9.9438 -2.1528 -6.4165 H 0 0 0 0 0 0 11.8078 -2.3470 -10.2162 H 0 0 0 0 0 0 10.5506 -1.1416 -10.4518 H 0 0 0 0 0 0 11.3987 0.7911 -8.1934 H 0 0 0 0 0 0 13.0899 2.6100 -8.1566 H 0 0 0 0 0 0 15.0505 2.5223 -9.6896 H 0 0 0 0 0 0 15.3133 0.6108 -11.2628 H 0 0 0 0 0 0 13.6239 -1.2104 -11.3021 H 0 0 0 0 0 0 6.7547 -1.1842 -3.2830 H 0 0 0 0 0 0 7.7425 -2.2130 -2.2709 H 0 0 0 0 0 0 7.7766 -1.9475 0.2228 H 0 0 0 0 0 0 7.6166 -0.3159 2.0842 H 0 0 0 0 0 0 6.4852 1.8710 1.7354 H 0 0 0 0 0 0 5.5191 2.4335 -0.4865 H 0 0 0 0 0 0 5.6704 0.8127 -2.3581 H 0 0 0 0 0 0 5.6437 -2.6494 -2.1680 N 0 3 1 0 0 0 5.3779 -2.4947 -1.2095 H 0 0 0 0 0 0 6.7367 -2.7916 -5.1369 O 0 5 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 65 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 65 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 67 1 0 0 0 17 18 1 0 0 0 17 50 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 51 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 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 2 65 1 67 -1 M END > ZINC03806347 > 13_S_17_15_12_14 > 65_S_28_2_1_66 > -100.364 > 7.72285e-05 > 1 > 13_S_17_15_12_14 > 65_S_28_2_1_66 $$$$ ZINC03808601 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -4.8512 9.5300 -1.1705 C 0 0 0 0 0 0 -4.1211 9.6939 0.1705 C 0 0 0 0 0 0 -4.9238 9.0790 1.3300 C 0 0 0 0 0 0 -2.6958 9.1314 0.0918 C 0 0 0 0 0 0 -2.5407 7.7305 0.0194 C 0 0 0 0 0 0 -1.2732 7.1306 -0.0200 C 0 0 0 0 0 0 -0.1333 7.9632 -0.0005 C 0 0 0 0 0 0 -0.2472 9.3685 0.0497 C 0 0 0 0 0 0 -1.5412 9.9654 0.0955 C 0 0 0 0 0 0 -1.7054 11.4323 0.1678 C 0 0 0 0 0 0 -1.0544 12.2595 1.0038 C 0 0 0 0 0 0 -1.2445 13.7604 1.0345 C 0 0 1 0 0 0 -1.8924 14.0660 0.2115 H 0 0 0 0 0 0 -1.8603 14.2225 2.3679 C 0 0 0 0 0 0 -2.3055 15.7002 2.3790 C 0 0 1 0 0 0 -2.9531 15.8874 1.5206 H 0 0 0 0 0 0 -3.1055 16.0638 3.6539 C 0 0 0 0 0 0 -3.6097 17.5115 3.6821 C 0 0 0 0 0 0 -2.9007 18.3775 3.1187 O 0 0 0 0 0 0 -1.1692 16.5373 2.2392 O 0 0 0 0 0 0 0.0044 14.3897 0.8791 O 0 0 0 0 0 0 1.0090 10.1431 0.0175 C 0 0 0 0 0 0 1.2859 11.0394 -1.0390 C 0 0 0 0 0 0 2.4896 11.7707 -1.0676 C 0 0 0 0 0 0 3.4375 11.6056 -0.0420 C 0 0 0 0 0 0 3.1768 10.7135 1.0136 C 0 0 0 0 0 0 1.9701 9.9869 1.0412 C 0 0 0 0 0 0 4.6034 12.2928 -0.0756 F 0 0 0 0 0 0 -1.2364 5.7546 -0.0768 O 0 0 0 0 0 0 0.0336 5.1123 -0.0807 C 0 0 0 0 0 0 -0.1027 3.6000 -0.0859 C 0 0 0 0 0 0 -1.0636 2.9643 0.7236 C 0 0 0 0 0 0 -1.1512 1.5631 0.6949 C 0 0 0 0 0 0 -0.2704 0.8517 -0.1368 C 0 0 0 0 0 0 0.6588 1.5741 -0.9048 C 0 0 0 0 0 0 0.7482 2.9175 -0.8809 N 0 0 0 0 0 0 -4.9584 8.4805 -1.4451 H 0 0 0 0 0 0 -5.8491 9.9673 -1.1311 H 0 0 0 0 0 0 -4.3055 10.0287 -1.9722 H 0 0 0 0 0 0 -4.0959 10.7602 0.3861 H 0 0 0 0 0 0 -5.0912 8.0103 1.2007 H 0 0 0 0 0 0 -4.4050 9.2235 2.2785 H 0 0 0 0 0 0 -5.9019 9.5523 1.4195 H 0 0 0 0 0 0 -3.4105 7.0917 -0.0009 H 0 0 0 0 0 0 0.8609 7.5467 -0.0441 H 0 0 0 0 0 0 -2.3976 11.8675 -0.5376 H 0 0 0 0 0 0 -0.3469 11.8612 1.7161 H 0 0 0 0 0 0 -2.7391 13.6078 2.5674 H 0 0 0 0 0 0 -1.1713 14.0324 3.1923 H 0 0 0 0 0 0 -3.9703 15.4077 3.7510 H 0 0 0 0 0 0 -2.4947 15.9103 4.5428 H 0 0 0 0 0 0 -1.5198 17.4139 2.4634 H 0 0 0 0 0 0 -0.1065 15.2624 1.2671 H 0 0 0 0 0 0 0.5601 11.1802 -1.8264 H 0 0 0 0 0 0 2.6844 12.4654 -1.8706 H 0 0 0 0 0 0 3.9034 10.5942 1.8029 H 0 0 0 0 0 0 1.7752 9.3120 1.8614 H 0 0 0 0 0 0 0.6020 5.3924 0.8072 H 0 0 0 0 0 0 0.6022 5.4254 -0.9583 H 0 0 0 0 0 0 -1.7254 3.5500 1.3458 H 0 0 0 0 0 0 -1.8807 1.0442 1.2993 H 0 0 0 0 0 0 -0.3044 -0.2259 -0.1889 H 0 0 0 0 0 0 1.3510 1.0586 -1.5542 H 0 0 0 0 0 0 -4.6906 17.7213 4.2705 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 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 64 1 0 0 0 20 52 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03808601 > 12_R_21_11_14_13 > 15_S_20_17_14_16 > -16.66 > 5.86958e-05 > 1 > 12_R_21_11_14_13 > 15_S_20_17_14_16 $$$$ ZINC03808602 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 4.9450 -1.2983 1.9111 C 0 0 0 0 0 0 4.3057 0.0850 2.0999 C 0 0 0 0 0 0 4.6506 0.6844 3.4743 C 0 0 0 0 0 0 4.6825 1.0254 0.9475 C 0 0 0 0 0 0 6.0106 1.4992 0.8871 C 0 0 0 0 0 0 6.4308 2.3888 -0.1129 C 0 0 0 0 0 0 5.4925 2.8031 -1.0827 C 0 0 0 0 0 0 4.1618 2.3350 -1.0693 C 0 0 0 0 0 0 3.7466 1.4334 -0.0458 C 0 0 0 0 0 0 2.3581 0.9308 0.0149 C 0 0 0 0 0 0 1.2432 1.6747 -0.0874 C 0 0 0 0 0 0 -0.1612 1.1138 -0.0344 C 0 0 1 0 0 0 -0.1212 0.0236 -0.0138 H 0 0 0 0 0 0 -0.9236 1.6203 1.2037 C 0 0 0 0 0 0 -2.2682 0.9046 1.4528 C 0 0 1 0 0 0 -2.1052 -0.1745 1.4618 H 0 0 0 0 0 0 -2.8975 1.2918 2.8135 C 0 0 0 0 0 0 -4.2109 0.5637 3.1225 C 0 0 0 0 0 0 -4.9477 0.2720 2.1518 O 0 0 0 0 0 0 -3.1585 1.1867 0.3854 O 0 0 0 0 0 0 -0.8646 1.5146 -1.1853 O 0 0 0 0 0 0 3.2802 2.7954 -2.1601 C 0 0 0 0 0 0 2.7118 1.8799 -3.0739 C 0 0 0 0 0 0 1.8770 2.3266 -4.1171 C 0 0 0 0 0 0 1.6089 3.6991 -4.2647 C 0 0 0 0 0 0 2.1713 4.6220 -3.3647 C 0 0 0 0 0 0 3.0023 4.1714 -2.3201 C 0 0 0 0 0 0 0.8224 4.1340 -5.2772 F 0 0 0 0 0 0 7.7471 2.7961 -0.0737 O 0 0 0 0 0 0 8.2071 3.6951 -1.0745 C 0 0 0 0 0 0 9.6663 4.0645 -0.8851 C 0 0 0 0 0 0 10.2970 3.9500 0.3681 C 0 0 0 0 0 0 11.6464 4.3284 0.4816 C 0 0 0 0 0 0 12.3078 4.8095 -0.6609 C 0 0 0 0 0 0 11.7103 4.9305 -1.8617 N 0 0 0 0 0 0 10.4170 4.5655 -1.9647 C 0 0 0 0 0 0 4.6450 -1.9821 2.7056 H 0 0 0 0 0 0 4.6375 -1.7412 0.9632 H 0 0 0 0 0 0 6.0337 -1.2425 1.9135 H 0 0 0 0 0 0 3.2286 -0.0672 2.1271 H 0 0 0 0 0 0 4.1716 1.6557 3.6034 H 0 0 0 0 0 0 4.2978 0.0389 4.2791 H 0 0 0 0 0 0 5.7225 0.8196 3.6134 H 0 0 0 0 0 0 6.7311 1.1812 1.6251 H 0 0 0 0 0 0 5.7742 3.4776 -1.8759 H 0 0 0 0 0 0 2.2450 -0.1371 0.1281 H 0 0 0 0 0 0 1.3168 2.7451 -0.2113 H 0 0 0 0 0 0 -0.2934 1.4607 2.0797 H 0 0 0 0 0 0 -1.0786 2.6985 1.1415 H 0 0 0 0 0 0 -2.1989 1.0765 3.6219 H 0 0 0 0 0 0 -3.0975 2.3621 2.8493 H 0 0 0 0 0 0 -4.0111 0.8767 0.7299 H 0 0 0 0 0 0 -1.7928 1.4675 -0.9387 H 0 0 0 0 0 0 2.9036 0.8229 -2.9629 H 0 0 0 0 0 0 1.4339 1.6176 -4.7999 H 0 0 0 0 0 0 1.9576 5.6741 -3.4763 H 0 0 0 0 0 0 3.4210 4.8870 -1.6280 H 0 0 0 0 0 0 8.0875 3.2422 -2.0604 H 0 0 0 0 0 0 7.6222 4.6159 -1.0506 H 0 0 0 0 0 0 9.7601 3.5807 1.2299 H 0 0 0 0 0 0 12.1648 4.2521 1.4255 H 0 0 0 0 0 0 13.3442 5.1087 -0.6082 H 0 0 0 0 0 0 9.9677 4.6796 -2.9405 H 0 0 0 0 0 0 -4.4517 0.3188 4.3227 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 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 64 1 0 0 0 20 52 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03808602 > 12_R_21_11_14_13 > 15_S_20_17_14_16 > -18.9105 > 0.000104276 > 1 > 12_R_21_11_14_13 > 15_S_20_17_14_16 $$$$ ZINC03810730 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.0258 5.3324 -5.7546 C 0 0 0 0 0 0 5.1070 5.3796 -4.4160 C 0 0 0 0 0 0 5.7417 4.3067 -3.5581 C 0 0 0 0 0 0 6.8175 4.8409 -2.8106 O 0 0 0 0 0 0 7.4290 4.0657 -1.9157 C 0 0 0 0 0 0 7.1686 2.8760 -1.7212 O 0 0 0 0 0 0 8.3569 4.8186 -1.2295 N 0 0 0 0 0 0 9.2077 4.4192 -0.1011 C 0 0 1 0 0 0 9.9906 3.7902 -0.5264 H 0 0 0 0 0 0 9.9172 5.6433 0.5291 C 0 0 0 0 0 0 10.7306 6.4639 -0.4665 C 0 0 0 0 0 0 10.0864 7.0841 -1.3421 O 0 0 0 0 0 0 8.4447 3.5999 0.9516 C 0 0 0 0 0 0 7.6568 4.1043 1.7539 O 0 0 0 0 0 0 8.6502 2.0838 0.9328 C 0 0 0 0 0 0 7.4052 1.4339 1.1798 O 0 0 0 0 0 0 7.2806 0.1375 0.7328 C 0 0 0 0 0 0 8.3919 -0.7422 0.7340 C 0 0 0 0 0 0 8.2595 -2.0772 0.3065 C 0 0 0 0 0 0 9.3738 -2.9421 0.3080 C 0 0 0 0 0 0 9.2317 -4.2776 -0.1173 C 0 0 0 0 0 0 7.9757 -4.7522 -0.5429 C 0 0 0 0 0 0 6.8604 -3.8916 -0.5442 C 0 0 0 0 0 0 6.9996 -2.5539 -0.1207 C 0 0 0 0 0 0 5.8902 -1.6881 -0.1180 C 0 0 0 0 0 0 6.0132 -0.3415 0.2940 C 0 0 0 0 0 0 4.7745 0.5205 0.2680 C 0 0 0 0 0 0 3.6677 0.0099 0.4567 O 0 0 0 0 0 0 4.9638 1.8098 -0.0551 N 0 0 0 0 0 0 4.0100 2.8508 -0.1944 C 0 0 0 0 0 0 2.6756 2.6268 -0.6092 C 0 0 0 0 0 0 1.7940 3.7122 -0.7807 C 0 0 0 0 0 0 2.2382 5.0280 -0.5479 C 0 0 0 0 0 0 3.5661 5.2572 -0.1415 C 0 0 0 0 0 0 4.4465 4.1730 0.0331 C 0 0 0 0 0 0 4.5622 6.1332 -6.3114 H 0 0 0 0 0 0 5.4242 4.4964 -6.3109 H 0 0 0 0 0 0 4.7041 6.2294 -3.8837 H 0 0 0 0 0 0 6.0982 3.4886 -4.1858 H 0 0 0 0 0 0 4.9839 3.9014 -2.8858 H 0 0 0 0 0 0 8.5276 5.7642 -1.5728 H 0 0 0 0 0 0 9.1852 6.3121 0.9824 H 0 0 0 0 0 0 10.5790 5.3242 1.3346 H 0 0 0 0 0 0 9.3763 1.8133 1.6991 H 0 0 0 0 0 0 9.0497 1.7874 -0.0379 H 0 0 0 0 0 0 9.3570 -0.4048 1.0793 H 0 0 0 0 0 0 10.3402 -2.5853 0.6332 H 0 0 0 0 0 0 10.0872 -4.9370 -0.1166 H 0 0 0 0 0 0 7.8666 -5.7762 -0.8688 H 0 0 0 0 0 0 5.8992 -4.2608 -0.8710 H 0 0 0 0 0 0 4.9258 -2.0542 -0.4407 H 0 0 0 0 0 0 5.9366 2.0828 -0.1370 H 0 0 0 0 0 0 2.3164 1.6286 -0.8108 H 0 0 0 0 0 0 0.7770 3.5324 -1.0956 H 0 0 0 0 0 0 1.5631 5.8607 -0.6805 H 0 0 0 0 0 0 3.9167 6.2633 0.0386 H 0 0 0 0 0 0 5.4625 4.3682 0.3475 H 0 0 0 0 0 0 11.9733 6.4169 -0.3574 O 0 5 0 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 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 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 58 1 0 0 0 13 14 2 0 0 0 13 15 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 26 2 0 0 0 17 18 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 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 2 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 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03810730 > 8_S_7_13_10_9 > -22.3999 > 9.05606e-05 > 1 > 8_S_7_13_10_9 $$$$ ZINC03810816 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.5827 1.4282 0.8192 C 0 0 0 0 0 0 -2.6279 2.2142 0.3080 C 0 0 0 0 0 0 -2.5967 3.6043 0.5309 C 0 0 0 0 0 0 -1.5172 4.1386 1.2605 C 0 0 0 0 0 0 -0.5142 3.3887 1.7545 N 0 0 0 0 0 0 -0.5508 2.0606 1.5315 C 0 0 0 0 0 0 -3.7010 4.5000 0.0028 C 0 0 0 0 0 0 -3.7180 4.5675 -1.5318 C 0 0 0 0 0 0 -4.8061 5.5185 -2.0593 C 0 0 0 0 0 0 -4.9082 5.5896 -3.6005 C 0 0 2 0 0 0 -3.9596 5.9798 -3.9726 H 0 0 0 0 0 0 -6.0232 6.5456 -4.0753 C 0 0 0 0 0 0 -5.7869 7.9210 -3.6171 N 0 0 2 0 0 0 -7.0529 8.7599 -2.8242 S 0 0 0 0 0 0 -6.5752 10.1325 -2.6105 O 0 0 0 0 0 0 -8.2849 8.4942 -3.5794 O 0 0 0 0 0 0 -7.1505 7.9218 -1.2434 C 0 0 0 0 0 0 -8.0963 6.8960 -1.0451 C 0 0 0 0 0 0 -8.1306 6.2095 0.1862 C 0 0 0 0 0 0 -7.2258 6.5542 1.2110 C 0 0 0 0 0 0 -6.2906 7.5900 1.0120 C 0 0 0 0 0 0 -6.2534 8.2785 -0.2176 C 0 0 0 0 0 0 -7.2594 5.7058 2.7106 Cl 0 0 0 0 0 0 -5.0998 4.2055 -4.2072 C 0 0 0 0 0 0 -6.2437 3.4366 -3.8954 C 0 0 0 0 0 0 -6.3973 2.1430 -4.4285 C 0 0 0 0 0 0 -5.4109 1.6058 -5.2781 C 0 0 0 0 0 0 -4.2714 2.3707 -5.5962 C 0 0 0 0 0 0 -4.1167 3.6655 -5.0648 C 0 0 0 0 0 0 -5.5661 0.1985 -5.8272 C 0 0 0 0 0 0 -5.0431 -0.8658 -4.8458 C 0 0 0 0 0 0 -5.2159 -2.2897 -5.3744 C 0 0 0 0 0 0 -5.7006 -2.4466 -6.5167 O 0 0 0 0 0 0 -1.5704 0.3595 0.6621 H 0 0 0 0 0 0 -3.4349 1.7571 -0.2469 H 0 0 0 0 0 0 -1.4546 5.1992 1.4555 H 0 0 0 0 0 0 0.2679 1.4837 1.9356 H 0 0 0 0 0 0 -4.6567 4.1237 0.3713 H 0 0 0 0 0 0 -3.5854 5.5018 0.4188 H 0 0 0 0 0 0 -2.7437 4.8938 -1.8980 H 0 0 0 0 0 0 -3.8740 3.5640 -1.9302 H 0 0 0 0 0 0 -5.7677 5.2120 -1.6482 H 0 0 0 0 0 0 -4.6062 6.5149 -1.6679 H 0 0 0 0 0 0 -6.0780 6.5478 -5.1649 H 0 0 0 0 0 0 -6.9960 6.1974 -3.7264 H 0 0 0 0 0 0 -5.4110 8.5119 -4.3563 H 0 0 0 0 0 0 -8.7785 6.6337 -1.8410 H 0 0 0 0 0 0 -8.8454 5.4147 0.3438 H 0 0 0 0 0 0 -5.6003 7.8508 1.8010 H 0 0 0 0 0 0 -5.5350 9.0670 -0.3898 H 0 0 0 0 0 0 -7.0038 3.8231 -3.2337 H 0 0 0 0 0 0 -7.2652 1.5504 -4.1765 H 0 0 0 0 0 0 -3.5093 1.9538 -6.2390 H 0 0 0 0 0 0 -3.2293 4.2300 -5.3098 H 0 0 0 0 0 0 -6.6174 0.0107 -6.0501 H 0 0 0 0 0 0 -5.0385 0.1144 -6.7784 H 0 0 0 0 0 0 -3.9851 -0.7076 -4.6416 H 0 0 0 0 0 0 -5.5688 -0.7965 -3.8945 H 0 0 0 0 0 0 -4.8533 -3.2073 -4.6088 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 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 12 1 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 44 1 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 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 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 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03810816 > 10_S_12_24_9_11 > -57.6772 > 5.12204e-05 > 1 > 10_S_12_24_9_11 > 13_R_14_12_46 $$$$ ZINC03812093 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.8934 3.8777 0.6841 C 0 0 0 0 0 0 1.6521 2.9807 -0.0908 C 0 0 0 0 0 0 1.1966 1.6635 -0.2924 C 0 0 0 0 0 0 -0.0193 1.2285 0.2797 C 0 0 0 0 0 0 -0.7792 2.1402 1.0509 C 0 0 0 0 0 0 -0.3230 3.4569 1.2534 C 0 0 0 0 0 0 -0.4789 -0.2138 0.0459 C 0 0 0 0 0 0 -1.2024 -0.8509 1.2495 C 0 0 0 0 0 0 -0.3775 -0.7712 2.4564 N 0 0 2 0 0 0 -0.9592 -1.4094 3.9228 S 0 0 0 0 0 0 -0.3396 -0.6330 5.0023 O 0 0 0 0 0 0 -2.4190 -1.5233 3.8150 O 0 0 0 0 0 0 -0.2421 -3.0797 3.9292 C 0 0 0 0 0 0 -0.6048 -3.8154 5.2228 C 0 0 0 0 0 0 -0.0099 -5.2157 5.2476 C 0 0 0 0 0 0 -0.8412 -6.2923 4.8725 C 0 0 0 0 0 0 -0.3429 -7.6059 4.8495 C 0 0 0 0 0 0 0.9957 -7.8536 5.1969 C 0 0 0 0 0 0 1.8487 -6.7931 5.5736 C 0 0 0 0 0 0 1.3456 -5.4621 5.6034 C 0 0 0 0 0 0 2.2170 -4.4132 5.9814 C 0 0 0 0 0 0 3.5538 -4.6821 6.3226 C 0 0 0 0 0 0 4.0427 -5.9992 6.2882 C 0 0 0 0 0 0 3.1974 -7.0699 5.9099 C 0 0 0 0 0 0 3.6196 -8.3818 5.8518 O 0 0 0 0 0 0 5.0018 -8.6716 6.0607 C 0 0 0 0 0 0 5.3214 -10.1560 5.8434 C 0 0 0 0 0 0 4.4157 -10.9131 5.4265 O 0 0 0 0 0 0 -1.3021 -0.3496 -1.2300 C 0 0 0 0 0 0 -0.9018 -1.2577 -2.2353 C 0 0 0 0 0 0 -1.6623 -1.3974 -3.4126 C 0 0 0 0 0 0 -2.8290 -0.6307 -3.5935 C 0 0 0 0 0 0 -3.2351 0.2758 -2.5960 C 0 0 0 0 0 0 -2.4753 0.4152 -1.4184 C 0 0 0 0 0 0 1.2430 4.8880 0.8398 H 0 0 0 0 0 0 2.5843 3.3028 -0.5320 H 0 0 0 0 0 0 1.7864 0.9857 -0.8930 H 0 0 0 0 0 0 -1.7170 1.8422 1.4959 H 0 0 0 0 0 0 -0.9077 4.1451 1.8468 H 0 0 0 0 0 0 0.4314 -0.7979 -0.1013 H 0 0 0 0 0 0 -2.1605 -0.3649 1.4359 H 0 0 0 0 0 0 -1.4273 -1.8982 1.0438 H 0 0 0 0 0 0 0.1322 0.1036 2.5891 H 0 0 0 0 0 0 -0.6213 -3.6158 3.0623 H 0 0 0 0 0 0 0.8361 -2.9837 3.8226 H 0 0 0 0 0 0 -0.2880 -3.2484 6.0984 H 0 0 0 0 0 0 -1.6906 -3.8801 5.3071 H 0 0 0 0 0 0 -1.8701 -6.1164 4.5952 H 0 0 0 0 0 0 -0.9804 -8.4289 4.5621 H 0 0 0 0 0 0 1.3711 -8.8685 5.1703 H 0 0 0 0 0 0 1.8856 -3.3878 6.0191 H 0 0 0 0 0 0 4.2104 -3.8756 6.6130 H 0 0 0 0 0 0 5.0736 -6.1681 6.5584 H 0 0 0 0 0 0 5.6194 -8.0976 5.3693 H 0 0 0 0 0 0 5.2904 -8.4105 7.0792 H 0 0 0 0 0 0 -0.0101 -1.8551 -2.1099 H 0 0 0 0 0 0 -1.3504 -2.0945 -4.1769 H 0 0 0 0 0 0 -3.4122 -0.7383 -4.4966 H 0 0 0 0 0 0 -4.1299 0.8653 -2.7334 H 0 0 0 0 0 0 -2.7970 1.1151 -0.6613 H 0 0 0 0 0 0 6.4949 -10.5100 6.0957 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 29 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 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 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 46 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 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 24 1 0 0 0 19 20 1 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 25 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03812093 > -17.9682 > 4.33293e-05 > 1 > 9_R_10_8_43 $$$$ ZINC03812266 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.2826 0.9700 0.0154 C 0 0 0 0 0 0 0.6679 1.3261 -0.9612 C 0 0 0 0 0 0 1.8569 0.5821 -1.0907 C 0 0 0 0 0 0 2.1032 -0.5166 -0.2411 C 0 0 0 0 0 0 1.1454 -0.8757 0.7304 C 0 0 0 0 0 0 -0.0442 -0.1315 0.8605 C 0 0 0 0 0 0 3.3728 -1.3295 -0.4032 C 0 0 0 0 0 0 4.4744 -0.5101 -0.7719 O 0 0 0 0 0 0 5.6707 -1.2211 -1.0730 C 0 0 2 0 0 0 5.8525 -1.8915 -0.2329 H 0 0 0 0 0 0 6.8290 -0.1989 -1.0731 C 0 0 0 0 0 0 8.2274 -0.8091 -1.2962 C 0 0 0 0 0 0 8.7122 -1.7238 -0.1667 C 0 0 0 0 0 0 10.2372 -1.7759 -0.3163 C 0 0 0 0 0 0 10.6340 -0.5366 -1.1332 C 0 0 0 0 0 0 9.3380 0.2393 -1.3878 C 0 0 0 0 0 0 5.5655 -2.0390 -2.3745 C 0 0 0 0 0 0 5.7758 -3.3749 -2.4319 C 0 0 0 0 0 0 5.6536 -4.0797 -3.6842 C 0 0 0 0 0 0 5.3062 -3.4187 -4.8033 C 0 0 0 0 0 0 5.0895 -2.0579 -4.7707 O 0 0 0 0 0 0 5.1853 -1.3031 -3.6261 C 0 0 0 0 0 0 4.9654 -0.0929 -3.6655 O 0 0 0 0 0 0 5.2003 -4.0637 -6.1273 C 0 0 0 0 0 0 5.8951 -5.2568 -6.4292 C 0 0 0 0 0 0 5.7530 -5.8642 -7.6920 C 0 0 0 0 0 0 4.9102 -5.2906 -8.6750 C 0 0 0 0 0 0 4.2263 -4.0985 -8.3689 C 0 0 0 0 0 0 4.3664 -3.4869 -7.1079 C 0 0 0 0 0 0 4.7076 -5.8208 -9.9286 O 0 0 0 0 0 0 5.3478 -7.0571 -10.2498 C 0 0 0 0 0 0 4.9894 -7.5596 -11.6538 C 0 0 0 0 0 0 4.1527 -6.9200 -12.3297 O 0 0 0 0 0 0 6.1012 -4.0752 -1.3338 O 0 0 0 0 0 0 -1.1950 1.5402 0.1131 H 0 0 0 0 0 0 0.4874 2.1675 -1.6143 H 0 0 0 0 0 0 2.5857 0.8525 -1.8433 H 0 0 0 0 0 0 1.3212 -1.7225 1.3773 H 0 0 0 0 0 0 -0.7749 -0.4075 1.6066 H 0 0 0 0 0 0 3.6007 -1.8483 0.5290 H 0 0 0 0 0 0 3.1809 -2.0904 -1.1604 H 0 0 0 0 0 0 6.6459 0.5608 -1.8330 H 0 0 0 0 0 0 6.8183 0.3387 -0.1245 H 0 0 0 0 0 0 8.2322 -1.3763 -2.2286 H 0 0 0 0 0 0 8.4574 -1.2879 0.8005 H 0 0 0 0 0 0 8.2604 -2.7154 -0.2073 H 0 0 0 0 0 0 10.5348 -2.6805 -0.8486 H 0 0 0 0 0 0 10.7284 -1.7960 0.6572 H 0 0 0 0 0 0 11.0739 -0.8476 -2.0820 H 0 0 0 0 0 0 11.3741 0.0769 -0.6180 H 0 0 0 0 0 0 9.3445 0.7577 -2.3477 H 0 0 0 0 0 0 9.2056 0.9924 -0.6094 H 0 0 0 0 0 0 5.8290 -5.1444 -3.7196 H 0 0 0 0 0 0 6.5547 -5.7177 -5.7111 H 0 0 0 0 0 0 6.3018 -6.7724 -7.8885 H 0 0 0 0 0 0 3.5843 -3.6579 -9.1180 H 0 0 0 0 0 0 3.8229 -2.5768 -6.9009 H 0 0 0 0 0 0 6.4311 -6.9419 -10.2032 H 0 0 0 0 0 0 5.0537 -7.8308 -9.5399 H 0 0 0 0 0 0 6.2025 -4.9813 -1.5841 H 0 0 0 0 0 0 5.5690 -8.6039 -12.0276 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 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 15 49 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 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 53 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 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 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 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03812266 > 9_R_8_17_11_10 > 65.6215 > 7.3579e-05 > 1 > 9_R_8_17_11_10 $$$$ ZINC03812383 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.4977 5.7358 -0.0547 C 0 0 0 0 0 0 -1.3079 4.5226 -0.0113 N 0 0 0 0 0 0 -2.7338 4.8338 0.0442 C 0 0 0 0 0 0 -3.2771 4.8117 1.4804 C 0 0 0 0 0 0 -2.8114 5.9687 2.1623 O 0 0 0 0 0 0 -3.2018 6.1535 3.4710 C 0 0 0 0 0 0 -4.0247 5.2543 4.1945 C 0 0 0 0 0 0 -4.3769 5.5288 5.5301 C 0 0 0 0 0 0 -3.9178 6.7007 6.1631 C 0 0 0 0 0 0 -3.0994 7.5978 5.4487 C 0 0 0 0 0 0 -2.7455 7.3219 4.1137 C 0 0 0 0 0 0 -4.3058 6.9931 7.6067 C 0 0 0 0 0 0 -5.7252 7.5786 7.7543 C 0 0 2 0 0 0 -5.8029 8.4539 7.1079 H 0 0 0 0 0 0 -5.9791 8.0695 9.2021 C 0 0 0 0 0 0 -5.2623 7.6153 10.1224 O 0 0 0 0 0 0 -6.6680 6.5954 7.2991 O 0 0 0 0 0 0 -8.0381 6.9628 7.3993 C 0 0 0 0 0 0 -8.8565 6.0942 6.4389 C 0 0 0 0 0 0 -8.9952 4.7776 6.9611 O 0 0 0 0 0 0 -9.6536 3.8375 6.2003 C 0 0 0 0 0 0 -10.2618 4.1035 4.9478 C 0 0 0 0 0 0 -10.9160 3.0753 4.2402 C 0 0 0 0 0 0 -10.9713 1.7736 4.7731 C 0 0 0 0 0 0 -10.3709 1.5015 6.0166 C 0 0 0 0 0 0 -9.7176 2.5304 6.7224 C 0 0 0 0 0 0 -0.8079 3.2282 0.0468 C 0 0 0 0 0 0 -1.5075 2.0910 0.1243 N 0 0 0 0 0 0 -0.5100 1.1384 0.1593 C 0 0 0 0 0 0 -0.5449 -0.2702 0.2463 C 0 0 0 0 0 0 0.6599 -1.0104 0.2605 C 0 0 0 0 0 0 1.9099 -0.3534 0.1863 C 0 0 0 0 0 0 1.9653 1.0535 0.0974 C 0 0 0 0 0 0 0.7557 1.7676 0.0866 C 0 0 0 0 0 0 0.5553 3.1312 0.0065 O 0 0 0 0 0 0 -0.1783 5.9389 -1.0768 H 0 0 0 0 0 0 -1.0337 6.6092 0.3195 H 0 0 0 0 0 0 0.3945 5.6208 0.5621 H 0 0 0 0 0 0 -2.9564 5.7894 -0.4321 H 0 0 0 0 0 0 -3.2620 4.0797 -0.5409 H 0 0 0 0 0 0 -4.3675 4.8264 1.4474 H 0 0 0 0 0 0 -2.9690 3.8990 1.9933 H 0 0 0 0 0 0 -4.4052 4.3475 3.7521 H 0 0 0 0 0 0 -5.0160 4.8467 6.0736 H 0 0 0 0 0 0 -2.7459 8.5012 5.9240 H 0 0 0 0 0 0 -2.1196 8.0164 3.5744 H 0 0 0 0 0 0 -4.2337 6.0745 8.1900 H 0 0 0 0 0 0 -3.5795 7.6795 8.0437 H 0 0 0 0 0 0 -8.4027 6.8600 8.4223 H 0 0 0 0 0 0 -8.1598 8.0078 7.1098 H 0 0 0 0 0 0 -9.8467 6.5362 6.3220 H 0 0 0 0 0 0 -8.3741 6.0813 5.4604 H 0 0 0 0 0 0 -10.2390 5.0896 4.5105 H 0 0 0 0 0 0 -11.3751 3.2887 3.2863 H 0 0 0 0 0 0 -11.4723 0.9858 4.2298 H 0 0 0 0 0 0 -10.4080 0.5056 6.4324 H 0 0 0 0 0 0 -9.2548 2.3225 7.6764 H 0 0 0 0 0 0 -1.5014 -0.7664 0.3067 H 0 0 0 0 0 0 0.6243 -2.0892 0.3323 H 0 0 0 0 0 0 2.8250 -0.9306 0.2014 H 0 0 0 0 0 0 2.9058 1.5803 0.0435 H 0 0 0 0 0 0 -6.8891 8.9154 9.3595 O 0 5 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 27 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 62 1 0 0 0 17 18 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 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 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 M CHG 1 62 -1 M END > ZINC03812383 > 13_R_17_15_12_14 > 15.2785 > 9.00869e-05 > 1 > 13_R_17_15_12_14 $$$$ ZINC03813586 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 1.7024 7.5311 -2.0427 C 0 0 0 0 0 0 2.2884 6.4145 -2.6676 C 0 0 0 0 0 0 2.4707 5.2180 -1.9476 C 0 0 0 0 0 0 2.0721 5.1279 -0.5942 C 0 0 0 0 0 0 1.4909 6.2583 0.0268 C 0 0 0 0 0 0 1.3039 7.4524 -0.6954 C 0 0 0 0 0 0 2.2509 3.8083 0.1653 C 0 0 0 0 0 0 2.8194 4.0147 1.5763 C 0 0 0 0 0 0 1.9925 4.0794 2.7253 C 0 0 0 0 0 0 2.5551 4.2762 4.0011 C 0 0 0 0 0 0 3.9478 4.4162 4.1446 C 0 0 0 0 0 0 4.7779 4.3640 3.0096 C 0 0 0 0 0 0 4.2158 4.1668 1.7335 C 0 0 0 0 0 0 1.0209 2.9130 0.1043 C 0 0 0 0 0 0 1.1149 1.4679 -0.0233 C 0 0 0 0 0 0 -0.0168 0.7320 -0.1133 C 0 0 0 0 0 0 -1.3421 1.3467 -0.0821 C 0 0 0 0 0 0 -2.3845 0.7042 -0.1708 O 0 0 0 0 0 0 -1.3100 2.7032 0.0606 N 0 0 0 0 0 0 -0.1528 3.4562 0.1738 N 0 0 0 0 0 0 -2.5463 3.4957 0.0806 C 0 0 0 0 0 0 -2.9713 3.9883 -1.3236 C 0 0 1 0 0 0 -3.1275 3.1141 -1.9581 H 0 0 0 0 0 0 -4.3139 4.7316 -1.2543 C 0 0 0 0 0 0 -4.8185 5.1355 -2.6445 C 0 0 0 0 0 0 -3.7601 5.8226 -3.4955 C 0 0 0 0 0 0 -2.3828 5.6852 -3.1911 C 0 0 0 0 0 0 -1.4229 6.3268 -3.9982 C 0 0 0 0 0 0 -1.8256 7.0945 -5.1046 C 0 0 0 0 0 0 -3.1922 7.2262 -5.4107 C 0 0 0 0 0 0 -4.1731 6.5923 -4.6090 C 0 0 0 0 0 0 -5.5269 6.6739 -4.8541 O 0 0 0 0 0 0 -5.9856 7.5508 -5.8832 C 0 0 0 0 0 0 -7.5169 7.6254 -5.9423 C 0 0 0 0 0 0 -8.1823 7.1214 -5.0092 O 0 0 0 0 0 0 -1.8989 4.8726 -1.9990 C 0 0 0 0 0 0 1.5501 8.4456 -2.5980 H 0 0 0 0 0 0 2.5874 6.4737 -3.7042 H 0 0 0 0 0 0 2.9084 4.3662 -2.4476 H 0 0 0 0 0 0 1.1694 6.2104 1.0571 H 0 0 0 0 0 0 0.8464 8.3067 -0.2175 H 0 0 0 0 0 0 3.0339 3.2719 -0.3716 H 0 0 0 0 0 0 0.9187 3.9877 2.6439 H 0 0 0 0 0 0 1.9150 4.3241 4.8703 H 0 0 0 0 0 0 4.3779 4.5701 5.1237 H 0 0 0 0 0 0 5.8466 4.4802 3.1168 H 0 0 0 0 0 0 4.8648 4.1403 0.8699 H 0 0 0 0 0 0 2.0852 0.9962 -0.0454 H 0 0 0 0 0 0 0.0449 -0.3411 -0.2103 H 0 0 0 0 0 0 -3.3566 2.9163 0.5275 H 0 0 0 0 0 0 -2.4142 4.3522 0.7435 H 0 0 0 0 0 0 -5.0716 4.1214 -0.7617 H 0 0 0 0 0 0 -4.1964 5.6304 -0.6476 H 0 0 0 0 0 0 -5.6873 5.7880 -2.5386 H 0 0 0 0 0 0 -5.1630 4.2569 -3.1907 H 0 0 0 0 0 0 -0.3727 6.2311 -3.7669 H 0 0 0 0 0 0 -1.0881 7.5838 -5.7223 H 0 0 0 0 0 0 -3.4691 7.8174 -6.2696 H 0 0 0 0 0 0 -5.6142 8.5620 -5.7145 H 0 0 0 0 0 0 -5.6253 7.2091 -6.8539 H 0 0 0 0 0 0 -1.5023 5.5845 -1.2740 H 0 0 0 0 0 0 -1.0578 4.2564 -2.3179 H 0 0 0 0 0 0 -8.0033 8.2126 -6.9349 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 42 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 47 1 0 0 0 14 20 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 18 2 0 0 0 17 19 1 0 0 0 19 20 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 1 0 0 0 22 36 1 0 0 0 22 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 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 36 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC03813586 > 22_S_21_36_24_23 > 81.0774 > 9.21861e-05 > 1 > 22_S_21_36_24_23 $$$$ ZINC03817168 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.1469 -5.9138 2.5669 C 0 0 0 0 0 0 -1.1612 -6.0572 2.0302 C 0 0 0 0 0 0 -1.8375 -4.9499 1.4624 C 0 0 0 0 0 0 -1.1551 -3.7221 1.4578 C 0 0 0 0 0 0 0.1061 -3.5837 1.9757 C 0 0 0 0 0 0 0.8055 -4.6599 2.5468 C 0 0 0 0 0 0 0.5027 -2.1648 1.8006 C 0 0 0 0 0 0 1.5751 -1.6885 2.1746 O 0 0 0 0 0 0 -0.5358 -1.5504 1.1796 N 0 0 0 0 0 0 -1.5748 -2.3921 0.9500 C 0 0 0 0 0 0 -2.6746 -2.1507 0.4555 O 0 0 0 0 0 0 -0.5455 -0.1288 0.8189 C 0 0 0 0 0 0 -0.2373 0.1259 -0.6774 C 0 0 2 0 0 0 -1.0171 -0.3584 -1.2701 H 0 0 0 0 0 0 1.1404 -0.3753 -1.1404 C 0 0 0 0 0 0 2.1153 0.7513 -0.7911 C 0 0 0 0 0 0 1.2865 2.0533 -0.7644 C 0 0 1 0 0 0 1.6241 2.7290 -1.5521 H 0 0 0 0 0 0 -0.1889 1.6362 -0.9983 C 0 0 1 0 0 0 -0.8665 2.2030 -0.3595 H 0 0 0 0 0 0 -0.6569 1.8810 -2.4505 C 0 0 0 0 0 0 0.1983 1.8895 -3.3649 O 0 0 0 0 0 0 1.5077 2.9347 0.8200 S 0 0 0 0 0 0 3.1839 3.5793 0.5784 C 0 0 0 0 0 0 3.6425 4.3960 1.7911 C 0 0 0 0 0 0 5.0513 4.9334 1.6223 C 0 0 0 0 0 0 6.1543 4.1960 2.0952 C 0 0 0 0 0 0 7.4610 4.6949 1.9307 C 0 0 0 0 0 0 7.6913 5.9349 1.2932 C 0 0 0 0 0 0 6.5760 6.6636 0.8220 C 0 0 0 0 0 0 5.2670 6.1696 0.9825 C 0 0 0 0 0 0 9.0614 6.4543 1.1222 C 0 0 0 0 0 0 9.3507 7.8203 1.3427 C 0 0 0 0 0 0 10.6590 8.3181 1.1816 C 0 0 0 0 0 0 11.6981 7.4532 0.7951 C 0 0 0 0 0 0 11.4266 6.0921 0.5702 C 0 0 0 0 0 0 10.1171 5.5981 0.7335 C 0 0 0 0 0 0 12.9556 7.9295 0.6407 F 0 0 0 0 0 0 0.6462 -6.7713 2.9943 H 0 0 0 0 0 0 -1.6463 -7.0224 2.0535 H 0 0 0 0 0 0 -2.8320 -5.0347 1.0467 H 0 0 0 0 0 0 1.8006 -4.5272 2.9477 H 0 0 0 0 0 0 0.1628 0.4144 1.4458 H 0 0 0 0 0 0 -1.5249 0.2902 1.0566 H 0 0 0 0 0 0 1.4384 -1.3368 -0.7282 H 0 0 0 0 0 0 1.1204 -0.4935 -2.2256 H 0 0 0 0 0 0 2.5587 0.5521 0.1848 H 0 0 0 0 0 0 2.9276 0.8092 -1.5158 H 0 0 0 0 0 0 3.8637 2.7445 0.4063 H 0 0 0 0 0 0 3.1977 4.1955 -0.3213 H 0 0 0 0 0 0 2.9573 5.2283 1.9562 H 0 0 0 0 0 0 3.5961 3.7801 2.6900 H 0 0 0 0 0 0 6.0014 3.2441 2.5834 H 0 0 0 0 0 0 8.2927 4.1177 2.3066 H 0 0 0 0 0 0 6.7205 7.6077 0.3181 H 0 0 0 0 0 0 4.4288 6.7389 0.6063 H 0 0 0 0 0 0 8.5637 8.4943 1.6480 H 0 0 0 0 0 0 10.8685 9.3629 1.3553 H 0 0 0 0 0 0 12.2240 5.4291 0.2696 H 0 0 0 0 0 0 9.9209 4.5523 0.5473 H 0 0 0 0 0 0 -1.8867 2.0237 -2.6211 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 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 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 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 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 61 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 25 26 1 0 0 0 25 51 1 0 0 0 25 52 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 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03817168 > 13_R_12_19_15_14 > 17_S_23_19_16_18 > 19_R_17_21_13_20 > 55.8868 > 0.00010069 > 1 > 13_R_12_19_15_14 > 17_S_23_19_16_18 > 19_R_17_21_13_20 $$$$ ZINC03818168 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -7.5192 10.0164 0.6680 C 0 0 0 0 0 0 -8.1721 8.6873 0.4107 C 0 0 0 0 0 0 -9.5601 8.4203 0.4798 C 0 0 0 0 0 0 -9.8417 7.1203 0.1694 C 0 0 0 0 0 0 -8.6326 6.5069 -0.1064 N 0 0 0 0 0 0 -7.6000 7.4745 0.0593 C 0 0 0 0 0 0 -6.2712 7.0031 -0.1678 C 0 0 0 0 0 0 -6.1005 5.6853 -0.5536 C 0 0 0 0 0 0 -7.2453 4.8623 -0.6765 C 0 0 0 0 0 0 -8.5105 5.2071 -0.4646 N 0 0 0 0 0 0 -4.7971 5.0919 -0.8309 C 0 0 0 0 0 0 -3.7647 4.6206 -1.0547 N 0 0 0 0 0 0 -5.2183 7.8403 -0.0044 N 0 0 0 0 0 0 -4.5459 8.2215 1.0972 C 0 0 0 0 0 0 -3.2211 8.6855 0.9657 C 0 0 0 0 0 0 -2.4928 9.0836 2.1032 C 0 0 0 0 0 0 -3.0795 9.0173 3.3811 C 0 0 0 0 0 0 -4.4078 8.5620 3.5146 C 0 0 0 0 0 0 -5.1364 8.1620 2.3786 C 0 0 0 0 0 0 -2.3529 9.4137 4.4741 O 0 0 0 0 0 0 -2.1844 8.5074 5.4896 C 0 0 0 0 0 0 -1.5959 7.2461 5.2522 C 0 0 0 0 0 0 -1.4282 6.3325 6.3113 C 0 0 0 0 0 0 -1.8426 6.6785 7.6124 C 0 0 0 0 0 0 -2.4226 7.9393 7.8538 C 0 0 0 0 0 0 -2.5905 8.8522 6.7940 C 0 0 0 0 0 0 -10.5003 9.4200 0.8324 N 0 0 0 0 0 0 -11.8770 9.3040 0.9236 C 0 0 0 0 0 0 -12.5628 8.3028 0.7157 O 0 0 0 0 0 0 -12.3640 10.4887 1.2911 O 0 0 0 0 0 0 -13.7674 10.6449 1.4212 C 0 0 0 0 0 0 -14.0805 12.0715 1.8784 C 0 0 0 0 0 0 -13.8679 12.9578 0.7881 O 0 0 0 0 0 0 -14.0751 14.3045 0.9899 C 0 0 0 0 0 0 -14.5161 14.8725 2.2119 C 0 0 0 0 0 0 -14.7011 16.2647 2.3247 C 0 0 0 0 0 0 -14.4495 17.1039 1.2232 C 0 0 0 0 0 0 -14.0123 16.5482 0.0066 C 0 0 0 0 0 0 -13.8277 15.1566 -0.1051 C 0 0 0 0 0 0 -6.6195 10.1467 0.0673 H 0 0 0 0 0 0 -8.1812 10.8461 0.4212 H 0 0 0 0 0 0 -7.2357 10.1208 1.7152 H 0 0 0 0 0 0 -10.7607 6.5553 0.1080 H 0 0 0 0 0 0 -7.1059 3.8264 -0.9725 H 0 0 0 0 0 0 -4.6438 7.8988 -0.8325 H 0 0 0 0 0 0 -2.7472 8.7404 -0.0033 H 0 0 0 0 0 0 -1.4783 9.4383 1.9980 H 0 0 0 0 0 0 -4.8675 8.5159 4.4907 H 0 0 0 0 0 0 -6.1518 7.8168 2.5046 H 0 0 0 0 0 0 -1.2755 6.9790 4.2557 H 0 0 0 0 0 0 -0.9804 5.3673 6.1245 H 0 0 0 0 0 0 -1.7131 5.9781 8.4250 H 0 0 0 0 0 0 -2.7374 8.2076 8.8518 H 0 0 0 0 0 0 -3.0329 9.8201 6.9785 H 0 0 0 0 0 0 -10.1487 10.3404 1.0421 H 0 0 0 0 0 0 -14.2682 10.4252 0.4771 H 0 0 0 0 0 0 -14.1368 9.9332 2.1611 H 0 0 0 0 0 0 -15.1250 12.1238 2.1886 H 0 0 0 0 0 0 -13.4579 12.3370 2.7344 H 0 0 0 0 0 0 -14.7206 14.2637 3.0788 H 0 0 0 0 0 0 -15.0373 16.6897 3.2593 H 0 0 0 0 0 0 -14.5919 18.1715 1.3109 H 0 0 0 0 0 0 -13.8179 17.1876 -0.8421 H 0 0 0 0 0 0 -13.4917 14.7348 -1.0412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 5 10 1 0 0 0 5 6 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 11 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 11 12 3 0 0 0 13 14 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 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 20 1 0 0 0 18 19 1 0 0 0 18 48 1 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 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 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03818168 > 3.35009 > 6.12112e-05 > 1 $$$$ ZINC03818338 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.5042 14.1233 -2.1625 C 0 0 0 0 0 0 -2.1999 14.5023 -0.7532 C 0 0 0 0 0 0 -2.0570 13.7761 0.4003 C 0 0 0 0 0 0 -1.7595 14.6588 1.4280 N 0 0 0 0 0 0 -1.7388 15.8664 0.8615 C 0 0 0 0 0 0 -2.0052 15.8279 -0.4748 O 0 0 0 0 0 0 -1.4744 17.1590 1.4884 C 0 0 0 0 0 0 -1.1858 17.2280 2.8688 C 0 0 0 0 0 0 -0.9281 18.4702 3.4822 C 0 0 0 0 0 0 -0.9576 19.6522 2.7172 C 0 0 0 0 0 0 -1.2445 19.5916 1.3396 C 0 0 0 0 0 0 -1.5020 18.3487 0.7271 C 0 0 0 0 0 0 -2.1632 12.2978 0.6186 C 0 0 0 0 0 0 -0.7941 11.6113 0.6146 C 0 0 0 0 0 0 -0.9894 10.2106 0.7565 O 0 0 0 0 0 0 0.1158 9.3897 0.6840 C 0 0 0 0 0 0 1.4502 9.8557 0.5820 C 0 0 0 0 0 0 2.5190 8.9419 0.5071 C 0 0 0 0 0 0 2.2767 7.5548 0.5335 C 0 0 0 0 0 0 0.9504 7.0816 0.6333 C 0 0 0 0 0 0 -0.1170 8.0001 0.7142 C 0 0 0 0 0 0 0.7057 5.7346 0.6584 O 0 0 0 0 0 0 0.1542 5.2348 -0.5513 C 0 0 0 0 0 0 0.2403 3.7222 -0.6176 C 0 0 0 0 0 0 1.4842 3.0946 -0.8012 C 0 0 0 0 0 0 1.5410 1.6954 -0.8578 C 0 0 0 0 0 0 0.3420 0.9726 -0.7250 C 0 0 0 0 0 0 -0.8540 1.6882 -0.5432 C 0 0 0 0 0 0 -0.9167 3.0329 -0.4935 N 0 0 0 0 0 0 3.4469 6.5878 0.4275 C 0 0 0 0 0 0 3.8786 6.3554 -1.0300 C 0 0 0 0 0 0 4.9645 5.2886 -1.1067 C 0 0 0 0 0 0 5.9915 5.4686 -0.4184 O 0 0 0 0 0 0 -3.5621 13.8882 -2.2784 H 0 0 0 0 0 0 -2.2596 14.9348 -2.8480 H 0 0 0 0 0 0 -1.9280 13.2468 -2.4599 H 0 0 0 0 0 0 -1.1617 16.3204 3.4558 H 0 0 0 0 0 0 -0.7067 18.5133 4.5388 H 0 0 0 0 0 0 -0.7587 20.6047 3.1871 H 0 0 0 0 0 0 -1.2660 20.4977 0.7515 H 0 0 0 0 0 0 -1.7202 18.3089 -0.3304 H 0 0 0 0 0 0 -2.7895 11.8518 -0.1541 H 0 0 0 0 0 0 -2.6639 12.0951 1.5656 H 0 0 0 0 0 0 -0.1832 11.9968 1.4326 H 0 0 0 0 0 0 -0.2827 11.8259 -0.3254 H 0 0 0 0 0 0 1.6855 10.9081 0.5591 H 0 0 0 0 0 0 3.5339 9.3025 0.4216 H 0 0 0 0 0 0 -1.1284 7.6335 0.8010 H 0 0 0 0 0 0 0.6832 5.6443 -1.4135 H 0 0 0 0 0 0 -0.8866 5.5501 -0.6384 H 0 0 0 0 0 0 2.3933 3.6771 -0.9004 H 0 0 0 0 0 0 2.4868 1.1926 -0.9999 H 0 0 0 0 0 0 0.3421 -0.1054 -0.7609 H 0 0 0 0 0 0 -1.7919 1.1631 -0.4382 H 0 0 0 0 0 0 4.2888 6.9778 1.0011 H 0 0 0 0 0 0 3.1908 5.6355 0.8941 H 0 0 0 0 0 0 3.0321 6.0348 -1.6351 H 0 0 0 0 0 0 4.2623 7.2734 -1.4722 H 0 0 0 0 0 0 4.7406 4.3088 -1.8489 O 0 5 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 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 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 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 20 2 0 0 0 19 30 1 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 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03818338 > -24.3149 > 8.02236e-05 > 1 $$$$ ZINC03818794 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -6.4767 -2.1753 -0.3137 C 0 0 0 0 0 0 -6.1518 -1.5309 0.8956 C 0 0 0 0 0 0 -5.2339 -0.4625 0.9009 C 0 0 0 0 0 0 -4.6387 -0.0345 -0.3044 C 0 0 0 0 0 0 -4.9648 -0.6830 -1.5139 C 0 0 0 0 0 0 -5.8828 -1.7513 -1.5182 C 0 0 0 0 0 0 -3.6456 1.1112 -0.2985 C 0 0 0 0 0 0 -2.2055 0.6175 -0.1023 C 0 0 0 0 0 0 -1.1878 1.7665 -0.0911 C 0 0 0 0 0 0 0.1644 1.2607 0.0961 N 0 0 0 0 0 0 1.2458 2.0431 0.1848 C 0 0 0 0 0 0 1.1971 3.2667 0.0876 O 0 0 0 0 0 0 2.5548 1.3226 0.3352 C 0 0 0 0 0 0 2.6475 0.1260 1.0988 C 0 0 0 0 0 0 3.8814 -0.5459 1.2555 C 0 0 0 0 0 0 5.0236 0.0008 0.6449 C 0 0 0 0 0 0 4.9393 1.1850 -0.0946 C 0 0 0 0 0 0 3.7200 1.8659 -0.2587 C 0 0 0 0 0 0 6.2787 1.5378 -0.6142 C 0 0 0 0 0 0 6.5860 2.5035 -1.3118 O 0 0 0 0 0 0 7.1629 0.4605 -0.1180 C 0 0 0 0 0 0 6.4113 -0.4513 0.6305 C 0 0 0 0 0 0 7.0235 -1.5699 1.2221 C 0 0 0 0 0 0 8.4131 -1.7531 1.0376 C 0 0 0 0 0 0 9.1784 -0.8359 0.2651 C 0 0 0 0 0 0 8.5459 0.2934 -0.3097 C 0 0 0 0 0 0 10.6573 -1.0237 0.0851 C 0 0 0 0 0 0 11.4162 -0.0634 -0.0196 O 0 0 0 0 0 0 11.0686 -2.2924 -0.0187 N 0 0 0 0 0 0 12.4555 -2.6791 -0.2337 C 0 0 0 0 0 0 12.6006 -4.2070 -0.2571 C 0 0 0 0 0 0 14.0513 -4.6552 -0.4825 C 0 0 0 0 0 0 14.1785 -6.1660 -0.5000 C 0 0 0 0 0 0 14.4292 -6.8699 0.6965 C 0 0 0 0 0 0 14.5413 -8.2739 0.6805 C 0 0 0 0 0 0 14.4021 -8.9785 -0.5309 C 0 0 0 0 0 0 14.1501 -8.2786 -1.7267 C 0 0 0 0 0 0 14.0379 -6.8747 -1.7117 C 0 0 0 0 0 0 -7.1815 -2.9942 -0.3175 H 0 0 0 0 0 0 -6.6074 -1.8558 1.8198 H 0 0 0 0 0 0 -4.9892 0.0258 1.8332 H 0 0 0 0 0 0 -4.5127 -0.3646 -2.4423 H 0 0 0 0 0 0 -6.1319 -2.2454 -2.4462 H 0 0 0 0 0 0 -3.9146 1.8129 0.4925 H 0 0 0 0 0 0 -3.7308 1.6622 -1.2363 H 0 0 0 0 0 0 -1.9575 -0.0858 -0.8987 H 0 0 0 0 0 0 -2.1429 0.0622 0.8347 H 0 0 0 0 0 0 -1.4220 2.4720 0.7087 H 0 0 0 0 0 0 -1.2343 2.3242 -1.0286 H 0 0 0 0 0 0 0.3091 0.2646 0.1268 H 0 0 0 0 0 0 1.7720 -0.2793 1.5849 H 0 0 0 0 0 0 3.9477 -1.4534 1.8378 H 0 0 0 0 0 0 3.6786 2.7854 -0.8274 H 0 0 0 0 0 0 6.4465 -2.2680 1.8110 H 0 0 0 0 0 0 8.8909 -2.5994 1.5092 H 0 0 0 0 0 0 9.1102 1.0155 -0.8848 H 0 0 0 0 0 0 10.3655 -3.0123 0.0206 H 0 0 0 0 0 0 12.8046 -2.2501 -1.1751 H 0 0 0 0 0 0 13.0749 -2.2520 0.5576 H 0 0 0 0 0 0 12.2400 -4.6247 0.6841 H 0 0 0 0 0 0 11.9714 -4.6243 -1.0447 H 0 0 0 0 0 0 14.4275 -4.2544 -1.4249 H 0 0 0 0 0 0 14.6963 -4.2516 0.2993 H 0 0 0 0 0 0 14.5362 -6.3370 1.6303 H 0 0 0 0 0 0 14.7347 -8.8106 1.5980 H 0 0 0 0 0 0 14.4890 -10.0554 -0.5429 H 0 0 0 0 0 0 14.0433 -8.8189 -2.6562 H 0 0 0 0 0 0 13.8432 -6.3453 -2.6333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 53 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 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 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03818794 > 33.5563 > 6.54304e-05 > 1 $$$$ ZINC03819251 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.2675 8.0424 -0.2451 C 0 0 0 0 0 0 -8.7095 6.6439 -0.0826 C 0 0 0 0 0 0 -7.8354 6.3511 0.9832 C 0 0 0 0 0 0 -7.3088 5.0530 1.1303 C 0 0 0 0 0 0 -7.6559 4.0292 0.2172 C 0 0 0 0 0 0 -8.5202 4.3362 -0.8579 C 0 0 0 0 0 0 -9.0479 5.6340 -1.0054 C 0 0 0 0 0 0 -7.0986 2.6503 0.3355 C 0 0 0 0 0 0 -6.8800 1.9658 -0.6653 O 0 0 0 0 0 0 -6.8347 2.1338 1.6936 C 0 0 0 0 0 0 -7.4937 2.3952 2.8672 C 0 0 0 0 0 0 -6.8698 1.6516 3.9042 C 0 0 0 0 0 0 -5.8468 0.9463 3.3405 C 0 0 0 0 0 0 -5.8125 1.2212 1.9818 N 0 0 0 0 0 0 -4.8272 0.6417 1.0757 C 0 0 0 0 0 0 -3.7731 1.6462 0.6541 C 0 0 0 0 0 0 -2.4686 1.5532 0.9692 C 0 0 0 0 0 0 -1.4051 2.4985 0.5877 C 0 0 0 0 0 0 -1.6496 3.6436 -0.2052 C 0 0 0 0 0 0 -0.5965 4.5143 -0.5446 C 0 0 0 0 0 0 0.7105 4.2554 -0.0920 C 0 0 0 0 0 0 0.9717 3.1241 0.7148 C 0 0 0 0 0 0 -0.0899 2.2507 1.0368 C 0 0 0 0 0 0 2.3627 2.8178 1.1966 C 0 0 0 0 0 0 2.7008 1.6577 1.4389 O 0 0 0 0 0 0 3.1372 3.8843 1.4001 N 0 0 0 0 0 0 4.5807 4.0562 1.5022 C 0 0 0 0 0 0 5.4303 2.9370 0.8307 C 0 0 0 0 0 0 6.0733 2.1533 1.9776 C 0 0 0 0 0 0 6.2797 3.1992 3.0689 C 0 0 0 0 0 0 5.0352 4.0874 2.9821 C 0 0 0 0 0 0 4.8353 5.4196 0.8063 C 0 0 0 0 0 0 6.0096 5.8378 0.7320 O 0 0 0 0 0 0 -8.5925 8.6470 -0.8514 H 0 0 0 0 0 0 -10.2420 8.0195 -0.7335 H 0 0 0 0 0 0 -9.3878 8.5281 0.7236 H 0 0 0 0 0 0 -7.5566 7.1215 1.6880 H 0 0 0 0 0 0 -6.6250 4.8532 1.9437 H 0 0 0 0 0 0 -8.7792 3.5707 -1.5764 H 0 0 0 0 0 0 -9.7070 5.8502 -1.8338 H 0 0 0 0 0 0 -8.3419 3.0576 2.9676 H 0 0 0 0 0 0 -7.1391 1.6356 4.9507 H 0 0 0 0 0 0 -5.1308 0.2711 3.7883 H 0 0 0 0 0 0 -5.3250 0.2274 0.1995 H 0 0 0 0 0 0 -4.3486 -0.2036 1.5718 H 0 0 0 0 0 0 -4.1363 2.4729 0.0648 H 0 0 0 0 0 0 -2.1478 0.7087 1.5621 H 0 0 0 0 0 0 -2.6383 3.8723 -0.5697 H 0 0 0 0 0 0 -0.7854 5.3847 -1.1557 H 0 0 0 0 0 0 1.5105 4.9306 -0.3706 H 0 0 0 0 0 0 0.1213 1.3802 1.6416 H 0 0 0 0 0 0 2.7947 4.7928 1.0786 H 0 0 0 0 0 0 4.8677 2.2932 0.1567 H 0 0 0 0 0 0 6.2271 3.3696 0.2228 H 0 0 0 0 0 0 7.0002 1.6629 1.6809 H 0 0 0 0 0 0 5.3804 1.3865 2.3268 H 0 0 0 0 0 0 7.1626 3.7973 2.8368 H 0 0 0 0 0 0 6.4172 2.7617 4.0573 H 0 0 0 0 0 0 5.2456 5.0983 3.3364 H 0 0 0 0 0 0 4.2547 3.6816 3.6258 H 0 0 0 0 0 0 3.8218 6.0400 0.3925 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 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 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 1 0 0 0 15 44 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 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 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 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 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03819251 > 15.153 > 9.59164e-05 > 1 $$$$ ZINC03819253 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.0497 -12.2982 -2.3476 C 0 0 0 0 0 0 -0.6808 -11.1535 -1.6770 C 0 0 0 0 0 0 -0.9218 -9.9583 -2.3835 C 0 0 0 0 0 0 -1.5941 -8.8901 -1.7584 C 0 0 0 0 0 0 -2.0405 -9.0065 -0.4207 C 0 0 0 0 0 0 -1.7797 -10.2025 0.2853 C 0 0 0 0 0 0 -1.1080 -11.2718 -0.3392 C 0 0 0 0 0 0 -2.7378 -7.8853 0.2739 C 0 0 0 0 0 0 -2.5993 -7.7049 1.4849 O 0 0 0 0 0 0 -3.6077 -7.0127 -0.5399 C 0 0 0 0 0 0 -4.3570 -7.3195 -1.6465 C 0 0 0 0 0 0 -5.0297 -6.1423 -2.0699 C 0 0 0 0 0 0 -4.6824 -5.1429 -1.2085 C 0 0 0 0 0 0 -3.8165 -5.6576 -0.2556 N 0 0 0 0 0 0 -3.2381 -4.8520 0.8140 C 0 0 0 0 0 0 -1.7714 -4.5503 0.5783 C 0 0 0 0 0 0 -1.2745 -3.3169 0.3742 C 0 0 0 0 0 0 0.1375 -2.9686 0.1392 C 0 0 0 0 0 0 1.1673 -3.9367 0.1037 C 0 0 0 0 0 0 2.5020 -3.5500 -0.1220 C 0 0 0 0 0 0 2.8229 -2.1937 -0.3174 C 0 0 0 0 0 0 1.8059 -1.2115 -0.2975 C 0 0 0 0 0 0 0.4727 -1.6120 -0.0600 C 0 0 0 0 0 0 2.1231 0.2476 -0.4856 C 0 0 0 0 0 0 1.3565 1.1155 -0.0672 O 0 0 0 0 0 0 3.2299 0.5090 -1.1786 N 0 0 0 0 0 0 3.7210 1.7832 -1.6706 C 0 0 1 0 0 0 2.8820 2.4420 -1.8984 H 0 0 0 0 0 0 4.6731 2.4634 -0.6657 C 0 0 0 0 0 0 4.0476 2.9472 0.6332 C 0 0 0 0 0 0 3.2719 4.1244 0.6463 C 0 0 0 0 0 0 2.6909 4.5762 1.8472 C 0 0 0 0 0 0 2.8840 3.8518 3.0398 C 0 0 0 0 0 0 3.6568 2.6742 3.0297 C 0 0 0 0 0 0 4.2381 2.2230 1.8286 C 0 0 0 0 0 0 4.4228 1.4497 -2.9901 C 0 0 0 0 0 0 4.7788 0.2551 -3.1506 O 0 0 0 0 0 0 1.1253 -12.1910 -2.2054 H 0 0 0 0 0 0 -0.2593 -13.2566 -1.9298 H 0 0 0 0 0 0 -0.1555 -12.3160 -3.4183 H 0 0 0 0 0 0 -0.5855 -9.8505 -3.4050 H 0 0 0 0 0 0 -1.7532 -7.9747 -2.3117 H 0 0 0 0 0 0 -2.0962 -10.3003 1.3147 H 0 0 0 0 0 0 -0.9178 -12.1788 0.2163 H 0 0 0 0 0 0 -4.4135 -8.2963 -2.1058 H 0 0 0 0 0 0 -5.6946 -6.0369 -2.9154 H 0 0 0 0 0 0 -4.9721 -4.1012 -1.1905 H 0 0 0 0 0 0 -3.3703 -5.3549 1.7715 H 0 0 0 0 0 0 -3.7956 -3.9176 0.8904 H 0 0 0 0 0 0 -1.1196 -5.4091 0.5833 H 0 0 0 0 0 0 -1.9634 -2.4844 0.3764 H 0 0 0 0 0 0 0.9561 -4.9843 0.2477 H 0 0 0 0 0 0 3.2845 -4.2939 -0.1480 H 0 0 0 0 0 0 3.8537 -1.9139 -0.4864 H 0 0 0 0 0 0 -0.2987 -0.8549 -0.0351 H 0 0 0 0 0 0 3.7213 -0.2281 -1.6809 H 0 0 0 0 0 0 5.5027 1.7911 -0.4440 H 0 0 0 0 0 0 5.1277 3.3269 -1.1539 H 0 0 0 0 0 0 3.1138 4.6723 -0.2717 H 0 0 0 0 0 0 2.0898 5.4729 1.8476 H 0 0 0 0 0 0 2.4313 4.1935 3.9583 H 0 0 0 0 0 0 3.7975 2.1100 3.9393 H 0 0 0 0 0 0 4.8194 1.3127 1.8195 H 0 0 0 0 0 0 4.6105 2.3829 -3.7961 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 45 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 1 0 0 0 15 16 1 0 0 0 15 48 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 36 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 M CHG 1 64 -1 M END > ZINC03819253 > 27_S_26_36_29_28 > 0.888559 > 6.76425e-05 > 1 > 27_S_26_36_29_28 $$$$ ZINC03819257 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.7688 4.7678 -0.6908 C 0 0 0 0 0 0 5.2941 4.6224 -0.3787 C 0 0 0 0 0 0 4.5107 3.6866 -1.0833 C 0 0 0 0 0 0 3.1374 3.5563 -0.7987 C 0 0 0 0 0 0 2.5317 4.3549 0.2001 C 0 0 0 0 0 0 3.3215 5.3024 0.8897 C 0 0 0 0 0 0 4.6951 5.4332 0.6060 C 0 0 0 0 0 0 1.0758 4.2536 0.5113 C 0 0 0 0 0 0 0.4337 5.2430 0.8667 O 0 0 0 0 0 0 0.4410 2.9254 0.3899 C 0 0 0 0 0 0 0.9823 1.6809 0.5863 C 0 0 0 0 0 0 -0.0305 0.7121 0.3556 C 0 0 0 0 0 0 -1.1716 1.3859 0.0312 C 0 0 0 0 0 0 -0.9073 2.7468 0.0559 N 0 0 0 0 0 0 -1.9117 3.7583 -0.2542 C 0 0 0 0 0 0 -1.6888 4.3937 -1.6123 C 0 0 0 0 0 0 -2.5300 4.2643 -2.6548 C 0 0 0 0 0 0 -2.3712 4.8558 -3.9983 C 0 0 0 0 0 0 -1.2796 5.6944 -4.3215 C 0 0 0 0 0 0 -1.1560 6.2387 -5.6119 C 0 0 0 0 0 0 -2.1195 5.9475 -6.5933 C 0 0 0 0 0 0 -3.2232 5.1144 -6.2945 C 0 0 0 0 0 0 -3.3395 4.5689 -4.9914 C 0 0 0 0 0 0 -4.3880 3.7713 -4.6644 F 0 0 0 0 0 0 -4.2320 4.7964 -7.3656 C 0 0 0 0 0 0 -4.7828 3.6965 -7.4256 O 0 0 0 0 0 0 -4.4682 5.7919 -8.2237 N 0 0 0 0 0 0 -5.5289 6.0425 -9.1879 C 0 0 0 0 0 0 -6.9225 5.4848 -8.7761 C 0 0 0 0 0 0 -7.2274 4.3472 -9.7549 C 0 0 0 0 0 0 -6.5171 4.7598 -11.0407 C 0 0 0 0 0 0 -5.2129 5.4029 -10.5616 C 0 0 0 0 0 0 -5.5646 7.5906 -9.2849 C 0 0 0 0 0 0 -6.4249 8.1211 -10.0180 O 0 0 0 0 0 0 6.9140 5.5058 -1.4801 H 0 0 0 0 0 0 7.3236 5.0921 0.1900 H 0 0 0 0 0 0 7.1914 3.8197 -1.0244 H 0 0 0 0 0 0 4.9562 3.0697 -1.8508 H 0 0 0 0 0 0 2.5496 2.8454 -1.3627 H 0 0 0 0 0 0 2.8699 5.9350 1.6415 H 0 0 0 0 0 0 5.2829 6.1630 1.1440 H 0 0 0 0 0 0 2.0077 1.4881 0.8683 H 0 0 0 0 0 0 0.0651 -0.3625 0.4193 H 0 0 0 0 0 0 -2.1564 1.0165 -0.2205 H 0 0 0 0 0 0 -2.8981 3.2933 -0.2264 H 0 0 0 0 0 0 -1.9234 4.5223 0.5227 H 0 0 0 0 0 0 -0.7863 4.9766 -1.7017 H 0 0 0 0 0 0 -3.4204 3.6684 -2.5127 H 0 0 0 0 0 0 -0.5257 5.9394 -3.5908 H 0 0 0 0 0 0 -0.3236 6.8842 -5.8525 H 0 0 0 0 0 0 -2.0099 6.3733 -7.5816 H 0 0 0 0 0 0 -4.0625 6.7171 -8.0515 H 0 0 0 0 0 0 -6.9753 5.1547 -7.7395 H 0 0 0 0 0 0 -7.6939 6.2498 -8.8821 H 0 0 0 0 0 0 -8.2969 4.1911 -9.8939 H 0 0 0 0 0 0 -6.7961 3.4189 -9.3775 H 0 0 0 0 0 0 -7.1152 5.5092 -11.5620 H 0 0 0 0 0 0 -6.3506 3.9253 -11.7213 H 0 0 0 0 0 0 -4.8383 6.1273 -11.2870 H 0 0 0 0 0 0 -4.4479 4.6340 -10.4542 H 0 0 0 0 0 0 -4.6808 8.2142 -8.6412 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 1 0 0 0 15 45 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 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 25 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03819257 > 26.7316 > 9.71935e-05 > 1 $$$$ ZINC03820020 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.1493 2.4339 -1.3891 C 0 0 0 0 0 0 3.6543 1.4465 -0.4438 N 0 0 0 0 0 0 2.3242 1.1539 -0.1638 C 0 0 0 0 0 0 1.0955 1.6521 -0.6351 C 0 0 0 0 0 0 -0.1127 1.1297 -0.1336 C 0 0 0 0 0 0 -0.0686 0.1031 0.8457 C 0 0 0 0 0 0 1.1670 -0.3924 1.3141 C 0 0 0 0 0 0 2.3798 0.1241 0.8161 C 0 0 0 0 0 0 3.6811 -0.2051 1.1290 N 0 0 0 0 0 0 4.3830 0.6081 0.3367 C 0 0 0 0 0 0 5.8829 0.6094 0.3126 C 0 0 0 0 0 0 6.2852 0.2875 -1.0127 O 0 0 0 0 0 0 7.6258 0.3709 -1.3180 C 0 0 0 0 0 0 8.6482 0.5951 -0.3634 C 0 0 0 0 0 0 9.9934 0.6746 -0.7701 C 0 0 0 0 0 0 10.3430 0.5364 -2.1278 C 0 0 0 0 0 0 9.3264 0.3147 -3.0880 C 0 0 0 0 0 0 7.9833 0.2220 -2.6726 C 0 0 0 0 0 0 9.6146 0.1565 -4.4187 O 0 0 0 0 0 0 9.8494 1.3768 -5.1083 C 0 0 0 0 0 0 10.4212 1.1243 -6.4888 C 0 0 0 0 0 0 11.7470 1.5023 -6.7884 C 0 0 0 0 0 0 12.2772 1.2662 -8.0717 C 0 0 0 0 0 0 11.4840 0.6517 -9.0597 C 0 0 0 0 0 0 10.1608 0.2705 -8.7627 C 0 0 0 0 0 0 9.6301 0.5053 -7.4785 C 0 0 0 0 0 0 12.1280 0.3634 -10.6346 Cl 0 0 0 0 0 0 11.8104 0.6321 -2.5248 C 0 0 0 0 0 0 12.3719 2.0542 -2.3488 C 0 0 0 0 0 0 13.6873 2.1974 -3.1015 C 0 0 0 0 0 0 14.6597 1.5435 -2.6699 O 0 0 0 0 0 0 -1.2732 1.6665 -0.6420 O 0 0 0 0 0 0 -2.5111 1.1519 -0.1744 C 0 0 0 0 0 0 4.5308 1.9307 -2.2784 H 0 0 0 0 0 0 3.3512 3.1147 -1.6841 H 0 0 0 0 0 0 4.9529 3.0175 -0.9392 H 0 0 0 0 0 0 1.0742 2.4301 -1.3806 H 0 0 0 0 0 0 -0.9715 -0.3238 1.2550 H 0 0 0 0 0 0 1.2027 -1.1733 2.0566 H 0 0 0 0 0 0 6.2416 1.5948 0.6135 H 0 0 0 0 0 0 6.2606 -0.1309 1.0197 H 0 0 0 0 0 0 8.4349 0.7059 0.6881 H 0 0 0 0 0 0 10.7694 0.8462 -0.0380 H 0 0 0 0 0 0 7.2158 0.0414 -3.4096 H 0 0 0 0 0 0 8.9077 1.9174 -5.2113 H 0 0 0 0 0 0 10.5217 2.0322 -4.5559 H 0 0 0 0 0 0 12.3669 1.9678 -6.0316 H 0 0 0 0 0 0 13.2951 1.5557 -8.2880 H 0 0 0 0 0 0 9.5561 -0.2056 -9.5194 H 0 0 0 0 0 0 8.6194 0.2054 -7.2450 H 0 0 0 0 0 0 12.3924 -0.0609 -1.9166 H 0 0 0 0 0 0 11.9487 0.2961 -3.5534 H 0 0 0 0 0 0 11.6777 2.7974 -2.7382 H 0 0 0 0 0 0 12.5306 2.2878 -1.2972 H 0 0 0 0 0 0 -3.3282 1.6707 -0.6756 H 0 0 0 0 0 0 -2.6099 0.0886 -0.3969 H 0 0 0 0 0 0 -2.6285 1.3106 0.8983 H 0 0 0 0 0 0 13.6852 2.9401 -4.1064 O 0 5 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 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 37 1 0 0 0 5 6 1 0 0 0 5 32 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 1 0 0 0 9 10 2 0 0 0 10 11 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 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 28 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 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 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03820020 > 0.587182 > 5.04055e-05 > 1 $$$$ ZINC03820020 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.5887 -0.5886 1.1132 C 0 0 0 0 0 0 5.1667 0.5001 0.3161 N 0 0 0 0 0 0 4.5678 0.8267 -0.9036 C 0 0 0 0 0 0 3.4605 0.3153 -1.5745 C 0 0 0 0 0 0 3.1455 0.8677 -2.8356 C 0 0 0 0 0 0 3.9284 1.9251 -3.3689 C 0 0 0 0 0 0 5.0321 2.4492 -2.6674 C 0 0 0 0 0 0 5.3380 1.8698 -1.4448 C 0 0 0 0 0 0 6.2670 1.2872 0.5317 C 0 0 0 0 0 0 7.2063 1.2093 1.7075 C 0 0 0 0 0 0 8.1791 0.1680 1.5834 O 0 0 0 0 0 0 9.0572 0.4271 0.5678 C 0 0 0 0 0 0 10.0415 1.4204 0.7270 C 0 0 0 0 0 0 10.7042 1.9233 -0.4031 C 0 0 0 0 0 0 10.3654 1.4484 -1.6865 C 0 0 0 0 0 0 9.4977 0.3408 -1.8302 C 0 0 0 0 0 0 8.8655 -0.1865 -0.6845 C 0 0 0 0 0 0 9.2060 -0.1433 -3.0817 O 0 0 0 0 0 0 7.8324 -0.0696 -3.4302 C 0 0 0 0 0 0 7.6176 -0.2946 -4.9123 C 0 0 0 0 0 0 7.6872 0.7954 -5.8040 C 0 0 0 0 0 0 7.4774 0.5969 -7.1826 C 0 0 0 0 0 0 7.2004 -0.6934 -7.6737 C 0 0 0 0 0 0 7.1383 -1.7857 -6.7867 C 0 0 0 0 0 0 7.3482 -1.5877 -5.4072 C 0 0 0 0 0 0 6.9338 -0.9372 -9.3601 Cl 0 0 0 0 0 0 10.7618 2.2902 -2.8901 C 0 0 0 0 0 0 10.1056 3.6979 -2.8680 C 0 0 0 0 0 0 8.5945 3.6495 -2.6255 C 0 0 0 0 0 0 7.8470 3.5043 -3.6131 O 0 0 0 0 0 0 2.0594 0.3169 -3.4782 O 0 0 0 0 0 0 1.7632 0.7478 -4.8002 C 0 0 0 0 0 0 3.5930 -0.3017 1.4543 H 0 0 0 0 0 0 4.5286 -1.4938 0.5073 H 0 0 0 0 0 0 5.2197 -0.7916 1.9790 H 0 0 0 0 0 0 2.8678 -0.4872 -1.1665 H 0 0 0 0 0 0 3.7127 2.3613 -4.3336 H 0 0 0 0 0 0 5.6433 3.2459 -3.0759 H 0 0 0 0 0 0 7.6841 2.1798 1.8518 H 0 0 0 0 0 0 6.6250 1.0280 2.6112 H 0 0 0 0 0 0 10.2109 1.8780 1.6903 H 0 0 0 0 0 0 11.3639 2.7717 -0.2983 H 0 0 0 0 0 0 8.1389 -0.9780 -0.7808 H 0 0 0 0 0 0 7.2566 -0.8095 -2.8738 H 0 0 0 0 0 0 7.4322 0.9087 -3.1659 H 0 0 0 0 0 0 7.9080 1.7860 -5.4284 H 0 0 0 0 0 0 7.5343 1.4351 -7.8613 H 0 0 0 0 0 0 6.9341 -2.7754 -7.1675 H 0 0 0 0 0 0 7.3092 -2.4287 -4.7306 H 0 0 0 0 0 0 11.8466 2.3873 -2.9092 H 0 0 0 0 0 0 10.4862 1.7866 -3.8166 H 0 0 0 0 0 0 10.5468 4.3059 -2.0789 H 0 0 0 0 0 0 10.2990 4.2195 -3.8049 H 0 0 0 0 0 0 0.9142 0.1801 -5.1813 H 0 0 0 0 0 0 1.4887 1.8033 -4.8247 H 0 0 0 0 0 0 2.6025 0.5753 -5.4759 H 0 0 0 0 0 0 8.1642 3.6902 -1.4464 O 0 5 0 0 0 0 6.3702 2.1110 -0.5506 N 0 3 0 0 0 0 7.1624 2.7704 -0.7694 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03820020 > -71.0146 > 0.00012459 > 1 $$$$ ZINC03820021 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.1567 2.4307 -1.3916 C 0 0 0 0 0 0 3.6583 1.4419 -0.4496 N 0 0 0 0 0 0 2.3272 1.1489 -0.1748 C 0 0 0 0 0 0 1.1003 1.6478 -0.6496 C 0 0 0 0 0 0 -0.1097 1.1247 -0.1533 C 0 0 0 0 0 0 -0.0692 0.0966 0.8246 C 0 0 0 0 0 0 1.1647 -0.3996 1.2966 C 0 0 0 0 0 0 2.3793 0.1176 0.8037 C 0 0 0 0 0 0 3.6794 -0.2121 1.1207 N 0 0 0 0 0 0 4.3842 0.6022 0.3322 C 0 0 0 0 0 0 5.8842 0.6035 0.3135 C 0 0 0 0 0 0 6.2912 0.2839 -1.0110 O 0 0 0 0 0 0 7.6329 0.3680 -1.3113 C 0 0 0 0 0 0 8.6519 0.5900 -0.3527 C 0 0 0 0 0 0 9.9985 0.6704 -0.7545 C 0 0 0 0 0 0 10.3528 0.5353 -2.1113 C 0 0 0 0 0 0 9.3396 0.3161 -3.0757 C 0 0 0 0 0 0 7.9952 0.2223 -2.6650 C 0 0 0 0 0 0 9.6315 0.1604 -4.4059 O 0 0 0 0 0 0 9.8734 1.3815 -5.0921 C 0 0 0 0 0 0 10.4171 1.1290 -6.4839 C 0 0 0 0 0 0 11.7382 1.5026 -6.8094 C 0 0 0 0 0 0 12.2413 1.2672 -8.1040 C 0 0 0 0 0 0 11.4260 0.6580 -9.0767 C 0 0 0 0 0 0 10.1081 0.2812 -8.7541 C 0 0 0 0 0 0 9.6039 0.5152 -7.4590 C 0 0 0 0 0 0 11.9054 0.4328 -10.3233 F 0 0 0 0 0 0 11.8217 0.6321 -2.5025 C 0 0 0 0 0 0 12.3815 2.0541 -2.3212 C 0 0 0 0 0 0 13.6946 2.2013 -3.0764 C 0 0 0 0 0 0 14.6830 1.5938 -2.6146 O 0 0 0 0 0 0 -1.2684 1.6623 -0.6650 O 0 0 0 0 0 0 -2.5080 1.1470 -0.2027 C 0 0 0 0 0 0 4.5411 1.9289 -2.2804 H 0 0 0 0 0 0 3.3598 3.1122 -1.6882 H 0 0 0 0 0 0 4.9588 3.0134 -0.9380 H 0 0 0 0 0 0 1.0816 2.4271 -1.3941 H 0 0 0 0 0 0 -0.9735 -0.3309 1.2300 H 0 0 0 0 0 0 1.1978 -1.1817 2.0380 H 0 0 0 0 0 0 6.2419 1.5883 0.6173 H 0 0 0 0 0 0 6.2593 -0.1381 1.0206 H 0 0 0 0 0 0 8.4349 0.6985 0.6983 H 0 0 0 0 0 0 10.7719 0.8404 -0.0193 H 0 0 0 0 0 0 7.2303 0.0434 -3.4051 H 0 0 0 0 0 0 8.9390 1.9377 -5.1759 H 0 0 0 0 0 0 10.5656 2.0222 -4.5473 H 0 0 0 0 0 0 12.3748 1.9642 -6.0642 H 0 0 0 0 0 0 13.2550 1.5524 -8.3433 H 0 0 0 0 0 0 9.4889 -0.1905 -9.5015 H 0 0 0 0 0 0 8.5969 0.2187 -7.2062 H 0 0 0 0 0 0 12.4018 -0.0615 -1.8932 H 0 0 0 0 0 0 11.9639 0.2978 -3.5311 H 0 0 0 0 0 0 11.6861 2.7981 -2.7072 H 0 0 0 0 0 0 12.5409 2.2841 -1.2688 H 0 0 0 0 0 0 -2.6060 0.0841 -0.4272 H 0 0 0 0 0 0 -2.6293 1.3041 0.8699 H 0 0 0 0 0 0 -3.3233 1.6666 -0.7059 H 0 0 0 0 0 0 13.6750 2.8991 -4.1128 O 0 5 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 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 37 1 0 0 0 5 6 1 0 0 0 5 32 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 1 0 0 0 9 10 2 0 0 0 10 11 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 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 28 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 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 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03820021 > 0.256139 > 9.52546e-05 > 1 $$$$ ZINC03820021 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.5452 -0.5240 1.1192 C 0 0 0 0 0 0 5.1445 0.5481 0.3152 N 0 0 0 0 0 0 4.5538 0.8766 -0.9080 C 0 0 0 0 0 0 3.4381 0.3810 -1.5769 C 0 0 0 0 0 0 3.1350 0.9301 -2.8423 C 0 0 0 0 0 0 3.9383 1.9688 -3.3821 C 0 0 0 0 0 0 5.0507 2.4773 -2.6828 C 0 0 0 0 0 0 5.3439 1.9014 -1.4554 C 0 0 0 0 0 0 6.2584 1.3167 0.5271 C 0 0 0 0 0 0 7.1936 1.2310 1.7057 C 0 0 0 0 0 0 8.1495 0.1732 1.5906 O 0 0 0 0 0 0 9.0346 0.4118 0.5761 C 0 0 0 0 0 0 10.0341 1.3903 0.7320 C 0 0 0 0 0 0 10.7085 1.8751 -0.3991 C 0 0 0 0 0 0 10.3666 1.3970 -1.6803 C 0 0 0 0 0 0 9.4818 0.3024 -1.8197 C 0 0 0 0 0 0 8.8372 -0.2070 -0.6728 C 0 0 0 0 0 0 9.1874 -0.1858 -3.0690 O 0 0 0 0 0 0 7.8165 -0.0936 -3.4238 C 0 0 0 0 0 0 7.6050 -0.3260 -4.9053 C 0 0 0 0 0 0 7.6923 0.7568 -5.8043 C 0 0 0 0 0 0 7.4864 0.5509 -7.1826 C 0 0 0 0 0 0 7.1960 -0.7390 -7.6657 C 0 0 0 0 0 0 7.1162 -1.8239 -6.7718 C 0 0 0 0 0 0 7.3220 -1.6192 -5.3926 C 0 0 0 0 0 0 6.9906 -0.9372 -8.9887 F 0 0 0 0 0 0 10.7803 2.2242 -2.8882 C 0 0 0 0 0 0 10.1456 3.6419 -2.8783 C 0 0 0 0 0 0 8.6332 3.6183 -2.6402 C 0 0 0 0 0 0 7.8864 3.4771 -3.6289 O 0 0 0 0 0 0 2.0395 0.3953 -3.4823 O 0 0 0 0 0 0 1.7510 0.8245 -4.8066 C 0 0 0 0 0 0 3.5549 -0.2159 1.4573 H 0 0 0 0 0 0 4.4686 -1.4321 0.5194 H 0 0 0 0 0 0 5.1715 -0.7329 1.9870 H 0 0 0 0 0 0 2.8300 -0.4074 -1.1641 H 0 0 0 0 0 0 3.7320 2.4021 -4.3502 H 0 0 0 0 0 0 5.6772 3.2595 -3.0961 H 0 0 0 0 0 0 7.6868 2.1945 1.8451 H 0 0 0 0 0 0 6.6074 1.0650 2.6091 H 0 0 0 0 0 0 10.2077 1.8515 1.6929 H 0 0 0 0 0 0 11.3813 2.7136 -0.2976 H 0 0 0 0 0 0 8.0985 -0.9874 -0.7663 H 0 0 0 0 0 0 7.2274 -0.8210 -2.8648 H 0 0 0 0 0 0 7.4298 0.8923 -3.1678 H 0 0 0 0 0 0 7.9237 1.7473 -5.4349 H 0 0 0 0 0 0 7.5562 1.3814 -7.8692 H 0 0 0 0 0 0 6.9014 -2.8123 -7.1496 H 0 0 0 0 0 0 7.2695 -2.4551 -4.7107 H 0 0 0 0 0 0 11.8665 2.3046 -2.9039 H 0 0 0 0 0 0 10.5004 1.7185 -3.8123 H 0 0 0 0 0 0 10.5936 4.2486 -2.0922 H 0 0 0 0 0 0 10.3498 4.1537 -3.8183 H 0 0 0 0 0 0 1.4965 1.8849 -4.8368 H 0 0 0 0 0 0 2.5866 0.6324 -5.4815 H 0 0 0 0 0 0 0.8912 0.2709 -5.1843 H 0 0 0 0 0 0 8.2001 3.6742 -1.4627 O 0 5 0 0 0 0 6.3786 2.1305 -0.5610 N 0 3 0 0 0 0 7.1824 2.7748 -0.7824 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03820021 > -71.3606 > 9.78322e-05 > 1 $$$$ ZINC03820536 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2617 -0.6445 4.8111 C 0 0 0 0 0 0 -0.5207 -0.8420 3.4710 C 0 0 1 0 0 0 0.5031 -1.1700 3.6462 H 0 0 0 0 0 0 -1.1522 -1.9808 2.6417 C 0 0 0 0 0 0 -0.7129 -2.1530 1.4831 O 0 0 0 0 0 0 -0.5416 0.3813 2.7266 O 0 0 0 0 0 0 0.3468 1.3922 3.0278 C 0 0 0 0 0 0 0.2568 2.5574 2.2438 C 0 0 0 0 0 0 1.1159 3.6477 2.4723 C 0 0 0 0 0 0 2.0815 3.5826 3.4940 C 0 0 0 0 0 0 2.1957 2.4227 4.2937 C 0 0 0 0 0 0 1.3246 1.3374 4.0525 C 0 0 0 0 0 0 3.1890 2.2996 5.3753 C 0 0 0 0 0 0 4.0707 3.2374 5.7663 C 0 0 0 0 0 0 5.0725 3.0458 6.8865 C 0 0 0 0 0 0 6.4471 3.1674 6.4187 N 0 0 0 0 0 0 7.1744 2.1026 5.8964 C 0 0 0 0 0 0 8.4178 2.5819 5.5783 C 0 0 0 0 0 0 8.4730 3.9320 5.8930 N 0 0 0 0 0 0 7.2698 4.2491 6.3826 C 0 0 0 0 0 0 6.8323 5.6339 6.8102 C 0 0 0 0 0 0 5.6474 5.9613 6.7033 O 0 0 0 0 0 0 7.8492 6.5920 7.3498 C 0 0 0 0 0 0 9.0529 6.1618 7.9573 C 0 0 0 0 0 0 9.9749 7.0971 8.4674 C 0 0 0 0 0 0 9.7115 8.4815 8.3900 C 0 0 0 0 0 0 8.5053 8.9137 7.8002 C 0 0 0 0 0 0 7.5837 7.9795 7.2875 C 0 0 0 0 0 0 10.6630 9.4630 8.9216 C 0 0 0 0 0 0 12.0769 9.2469 8.8704 C 0 0 0 0 0 0 12.8050 10.2737 9.4127 C 0 0 0 0 0 0 11.7777 11.5461 10.0035 S 0 0 0 0 0 0 10.3587 10.6685 9.5042 C 0 0 0 0 0 0 -2.3069 -0.3930 4.6308 H 0 0 0 0 0 0 -0.8239 0.1499 5.4106 H 0 0 0 0 0 0 -1.2425 -1.5613 5.4005 H 0 0 0 0 0 0 -0.4822 2.6023 1.4570 H 0 0 0 0 0 0 1.0332 4.5322 1.8590 H 0 0 0 0 0 0 2.7284 4.4323 3.6444 H 0 0 0 0 0 0 1.4191 0.4595 4.6710 H 0 0 0 0 0 0 3.1960 1.3504 5.8920 H 0 0 0 0 0 0 4.1013 4.2013 5.2820 H 0 0 0 0 0 0 4.8781 3.7595 7.6868 H 0 0 0 0 0 0 4.9466 2.0576 7.3310 H 0 0 0 0 0 0 6.7544 1.1122 5.7903 H 0 0 0 0 0 0 9.2655 2.0670 5.1486 H 0 0 0 0 0 0 9.2833 5.1095 8.0433 H 0 0 0 0 0 0 10.8825 6.7398 8.9309 H 0 0 0 0 0 0 8.2848 9.9685 7.7280 H 0 0 0 0 0 0 6.6664 8.3350 6.8384 H 0 0 0 0 0 0 12.5098 8.3583 8.4338 H 0 0 0 0 0 0 13.8784 10.3626 9.4973 H 0 0 0 0 0 0 9.3802 11.0900 9.6799 H 0 0 0 0 0 0 -2.0304 -2.6933 3.1816 O 0 5 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 6 1 0 0 0 4 5 2 0 0 0 4 54 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 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 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 20 2 0 0 0 20 21 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 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 33 2 0 0 0 29 30 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 32 33 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03820536 > 2_S_6_4_1_3 > 63.3839 > 0.000126607 > 1 > 2_S_6_4_1_3 $$$$ ZINC03820536 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.1108 2.3451 2.0934 C 0 0 0 0 0 0 4.2610 2.4532 3.3663 C 0 0 1 0 0 0 4.0018 1.4418 3.6813 H 0 0 0 0 0 0 5.1114 3.0985 4.4997 C 0 0 0 0 0 0 6.2027 2.5681 4.8186 O 0 0 0 0 0 0 3.0517 3.1562 3.0106 O 0 0 0 0 0 0 1.9245 3.0639 3.8103 C 0 0 0 0 0 0 0.6764 3.4703 3.2932 C 0 0 0 0 0 0 -0.4772 3.4830 4.1121 C 0 0 0 0 0 0 -0.3902 3.1522 5.4828 C 0 0 0 0 0 0 0.8571 2.7763 6.0142 C 0 0 0 0 0 0 1.9655 2.6517 5.1543 C 0 0 0 0 0 0 1.1529 2.6054 7.4405 C 0 0 0 0 0 0 2.1849 3.3212 7.9229 C 0 0 0 0 0 0 2.9881 3.1181 9.1846 C 0 0 0 0 0 0 4.3141 2.6733 8.7133 N 0 0 0 0 0 0 4.6887 1.3551 8.5822 C 0 0 0 0 0 0 5.7972 1.3304 7.7701 C 0 0 0 0 0 0 5.2398 3.4414 8.0967 C 0 0 0 0 0 0 5.2731 4.9360 7.9682 C 0 0 0 0 0 0 4.3765 5.6619 8.4021 O 0 0 0 0 0 0 6.5136 5.5291 7.3987 C 0 0 0 0 0 0 7.7796 5.2663 7.9699 C 0 0 0 0 0 0 8.9395 5.8518 7.4244 C 0 0 0 0 0 0 8.8526 6.7083 6.3047 C 0 0 0 0 0 0 7.5855 6.9750 5.7433 C 0 0 0 0 0 0 6.4244 6.3936 6.2883 C 0 0 0 0 0 0 10.0529 7.3263 5.7319 C 0 0 0 0 0 0 11.3133 6.6485 5.7070 C 0 0 0 0 0 0 12.3166 7.3849 5.1327 C 0 0 0 0 0 0 11.7460 8.9372 4.5958 S 0 0 0 0 0 0 10.1392 8.5707 5.1582 C 0 0 0 0 0 0 5.3888 3.3350 1.7315 H 0 0 0 0 0 0 4.5620 1.8373 1.3018 H 0 0 0 0 0 0 6.0295 1.7874 2.2774 H 0 0 0 0 0 0 0.6109 3.7887 2.2633 H 0 0 0 0 0 0 -1.4215 3.8011 3.6959 H 0 0 0 0 0 0 -1.2565 3.2435 6.1214 H 0 0 0 0 0 0 2.8940 2.3271 5.5890 H 0 0 0 0 0 0 0.6216 1.8552 8.0076 H 0 0 0 0 0 0 2.5810 4.0978 7.2777 H 0 0 0 0 0 0 3.0740 4.0318 9.7728 H 0 0 0 0 0 0 2.5468 2.3433 9.8121 H 0 0 0 0 0 0 4.0949 0.5408 8.9736 H 0 0 0 0 0 0 6.3392 0.5096 7.3179 H 0 0 0 0 0 0 7.8712 4.6246 8.8338 H 0 0 0 0 0 0 9.8986 5.6509 7.8784 H 0 0 0 0 0 0 7.4970 7.6124 4.8759 H 0 0 0 0 0 0 5.4614 6.5835 5.8318 H 0 0 0 0 0 0 11.4393 5.6490 6.0969 H 0 0 0 0 0 0 13.3506 7.1096 4.9835 H 0 0 0 0 0 0 9.3507 9.2988 5.0375 H 0 0 0 0 0 0 4.6371 4.0168 5.2000 O 0 5 0 0 0 0 6.0747 2.6284 7.4470 N 0 3 0 0 0 0 6.4479 2.8837 6.5111 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 6 1 0 0 0 4 5 2 0 0 0 4 53 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 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 15 42 1 0 0 0 15 43 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 54 2 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 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 32 2 0 0 0 28 29 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 32 1 0 0 0 32 52 1 0 0 0 54 55 1 0 0 0 M CHG 2 53 -1 54 1 M END > ZINC03820536 > 2_S_6_4_1_3 > -17.3024 > 0.000116238 > 1 > 2_S_6_4_1_3 $$$$ ZINC03820542 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -4.4274 13.4813 1.4171 C 0 0 0 0 0 0 -4.7300 12.2806 2.3453 C 0 0 0 0 0 0 -5.6864 11.3216 1.6123 C 0 0 0 0 0 0 -5.4314 12.7052 3.6652 C 0 0 0 0 0 0 -5.7629 11.7993 4.4620 O 0 0 0 0 0 0 -3.5578 11.4744 2.5613 O 0 0 0 0 0 0 -2.4265 11.9310 3.2126 C 0 0 0 0 0 0 -2.2788 13.1766 3.8722 C 0 0 0 0 0 0 -1.0623 13.5210 4.4929 C 0 0 0 0 0 0 0.0255 12.6288 4.4697 C 0 0 0 0 0 0 -0.1108 11.3811 3.8299 C 0 0 0 0 0 0 -1.3325 11.0444 3.2117 C 0 0 0 0 0 0 1.0377 10.3961 3.7986 C 0 0 0 0 0 0 1.6497 10.2924 2.3946 C 0 0 0 0 0 0 2.7170 9.1975 2.2898 C 0 0 0 0 0 0 3.2600 9.0650 0.8590 C 0 0 0 0 0 0 4.2276 7.9632 0.7399 N 0 0 0 0 0 0 5.5927 8.0920 0.8644 C 0 0 0 0 0 0 6.1204 6.8342 0.7011 C 0 0 0 0 0 0 3.9377 6.6658 0.5013 C 0 0 0 0 0 0 2.5927 6.0338 0.3286 C 0 0 0 0 0 0 1.5424 6.6262 0.5455 O 0 0 0 0 0 0 2.6099 4.6084 -0.0788 C 0 0 0 0 0 0 3.1834 4.2061 -1.3063 C 0 0 0 0 0 0 3.2003 2.8434 -1.6581 C 0 0 0 0 0 0 2.6438 1.8813 -0.7933 C 0 0 0 0 0 0 2.0520 2.2757 0.4317 C 0 0 0 0 0 0 2.0374 3.6415 0.7735 C 0 0 0 0 0 0 1.4863 1.4070 1.3358 O 0 0 0 0 0 0 1.3314 0.0469 0.9548 C 0 0 0 0 0 0 7.5340 6.4217 0.7405 C 0 0 0 0 0 0 8.5626 7.3544 0.4732 C 0 0 0 0 0 0 9.9160 6.9664 0.5028 C 0 0 0 0 0 0 10.2607 5.6364 0.8024 C 0 0 0 0 0 0 9.2498 4.6969 1.0724 C 0 0 0 0 0 0 7.8970 5.0873 1.0407 C 0 0 0 0 0 0 -3.9610 13.1536 0.4901 H 0 0 0 0 0 0 -5.3485 14.0073 1.1649 H 0 0 0 0 0 0 -3.7707 14.2137 1.8801 H 0 0 0 0 0 0 -5.8865 10.4364 2.2174 H 0 0 0 0 0 0 -6.6443 11.8028 1.4134 H 0 0 0 0 0 0 -5.2672 10.9885 0.6646 H 0 0 0 0 0 0 -3.0923 13.8827 3.9373 H 0 0 0 0 0 0 -0.9794 14.4720 4.9976 H 0 0 0 0 0 0 0.9493 12.9047 4.9554 H 0 0 0 0 0 0 -1.4517 10.0880 2.7257 H 0 0 0 0 0 0 0.6554 9.4265 4.1212 H 0 0 0 0 0 0 1.7945 10.6889 4.5272 H 0 0 0 0 0 0 2.0652 11.2604 2.1103 H 0 0 0 0 0 0 0.8546 10.0802 1.6775 H 0 0 0 0 0 0 2.2789 8.2520 2.6126 H 0 0 0 0 0 0 3.5305 9.4150 2.9834 H 0 0 0 0 0 0 3.7619 9.9888 0.5661 H 0 0 0 0 0 0 2.4562 8.9230 0.1352 H 0 0 0 0 0 0 6.0734 9.0415 1.0667 H 0 0 0 0 0 0 3.5909 4.9322 -1.9970 H 0 0 0 0 0 0 3.6268 2.5292 -2.6011 H 0 0 0 0 0 0 2.6715 0.8450 -1.0968 H 0 0 0 0 0 0 1.5715 3.9402 1.7038 H 0 0 0 0 0 0 0.7437 -0.0482 0.0405 H 0 0 0 0 0 0 2.2970 -0.4410 0.8166 H 0 0 0 0 0 0 0.8022 -0.4893 1.7427 H 0 0 0 0 0 0 8.3292 8.3815 0.2331 H 0 0 0 0 0 0 10.6937 7.6886 0.2951 H 0 0 0 0 0 0 11.3001 5.3381 0.8276 H 0 0 0 0 0 0 9.5172 3.6760 1.3087 H 0 0 0 0 0 0 7.1486 4.3426 1.2672 H 0 0 0 0 0 0 -5.6279 13.9278 3.8531 O 0 5 0 0 0 0 5.0823 5.9737 0.4792 N 0 3 0 0 0 0 5.1493 4.9735 0.3246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 68 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 31 1 0 0 0 19 69 1 0 0 0 20 21 1 0 0 0 20 69 2 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 69 70 1 0 0 0 M CHG 2 68 -1 69 1 M END > ZINC03820542 > 36.2048 > 8.83822e-05 > 1 $$$$ ZINC03820544 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.1979 14.4213 -0.3674 C 0 0 0 0 0 0 -3.7937 13.0285 -0.3344 C 0 0 0 0 0 0 -4.2751 12.4971 0.8789 C 0 0 0 0 0 0 -4.8374 11.2066 0.9123 C 0 0 0 0 0 0 -4.9108 10.4321 -0.2658 C 0 0 0 0 0 0 -4.4489 10.9784 -1.4868 C 0 0 0 0 0 0 -3.8884 12.2699 -1.5183 C 0 0 0 0 0 0 -5.4866 9.0632 -0.2034 C 0 0 0 0 0 0 -6.5962 8.8578 0.2828 O 0 0 0 0 0 0 -4.6097 7.9632 -0.7211 C 0 0 0 0 0 0 -2.7612 6.8904 -1.4147 C 0 0 0 0 0 0 -1.4643 6.5364 -1.7761 C 0 0 0 0 0 0 -1.2269 5.1678 -2.0270 C 0 0 0 0 0 0 -2.2668 4.2175 -1.9556 C 0 0 0 0 0 0 -3.5872 4.5954 -1.6226 C 0 0 0 0 0 0 -3.8086 5.9406 -1.3276 C 0 0 0 0 0 0 -4.9366 6.6414 -0.8657 N 0 0 0 0 0 0 -6.1854 5.9059 -0.5483 C 0 0 0 0 0 0 -6.2559 5.4903 0.9402 C 0 0 0 0 0 0 -5.1360 4.5327 1.2832 C 0 0 0 0 0 0 -3.9429 4.9341 1.7485 C 0 0 0 0 0 0 -2.7776 4.0623 1.8749 C 0 0 0 0 0 0 -2.8539 2.7271 2.3182 C 0 0 0 0 0 0 -1.7093 1.9085 2.2567 C 0 0 0 0 0 0 -0.5133 2.3949 1.6903 C 0 0 0 0 0 0 -0.4413 3.7195 1.1926 C 0 0 0 0 0 0 -1.5649 4.5477 1.3520 C 0 0 0 0 0 0 0.6161 4.2994 0.5140 O 0 0 0 0 0 0 1.8050 3.5818 0.1412 C 0 0 0 0 0 0 1.5067 2.4562 -0.8801 C 0 0 0 0 0 0 2.6676 4.6554 -0.5492 C 0 0 0 0 0 0 2.6014 3.0760 1.3703 C 0 0 0 0 0 0 2.9293 3.9275 2.2244 O 0 0 0 0 0 0 -2.6866 14.6487 0.5687 H 0 0 0 0 0 0 -2.4738 14.5210 -1.1766 H 0 0 0 0 0 0 -3.9828 15.1633 -0.5168 H 0 0 0 0 0 0 -4.2215 13.0808 1.7879 H 0 0 0 0 0 0 -5.2108 10.8142 1.8492 H 0 0 0 0 0 0 -4.5352 10.4233 -2.4109 H 0 0 0 0 0 0 -3.5429 12.6849 -2.4554 H 0 0 0 0 0 0 -0.6458 7.2428 -1.8061 H 0 0 0 0 0 0 -0.2166 4.8311 -2.2339 H 0 0 0 0 0 0 -2.0309 3.1711 -2.1143 H 0 0 0 0 0 0 -4.3627 3.8512 -1.5229 H 0 0 0 0 0 0 -6.2762 5.0391 -1.2032 H 0 0 0 0 0 0 -7.0318 6.5478 -0.7964 H 0 0 0 0 0 0 -7.2102 5.0101 1.1612 H 0 0 0 0 0 0 -6.1993 6.3703 1.5828 H 0 0 0 0 0 0 -5.3058 3.4892 1.0587 H 0 0 0 0 0 0 -3.7902 5.9739 1.9986 H 0 0 0 0 0 0 -3.7767 2.3295 2.7148 H 0 0 0 0 0 0 -1.7440 0.8941 2.6266 H 0 0 0 0 0 0 0.3351 1.7277 1.6535 H 0 0 0 0 0 0 -1.5033 5.5603 0.9873 H 0 0 0 0 0 0 0.9914 2.8343 -1.7589 H 0 0 0 0 0 0 2.4380 1.9962 -1.2129 H 0 0 0 0 0 0 0.9071 1.6536 -0.4576 H 0 0 0 0 0 0 2.8617 5.4900 0.1262 H 0 0 0 0 0 0 3.6361 4.2460 -0.8392 H 0 0 0 0 0 0 2.1859 5.0519 -1.4399 H 0 0 0 0 0 0 2.8544 1.8525 1.4306 O 0 5 0 0 0 0 -3.2975 8.1230 -1.0502 N 0 3 0 0 0 0 -2.8178 9.0113 -0.9686 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 62 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 62 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 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 2 0 0 0 20 49 1 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 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 M CHG 2 61 -1 62 1 M END > ZINC03820544 > 38.1504 > 7.28748e-05 > 1 $$$$ ZINC03823220 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.5893 -1.1628 -4.0279 C 0 0 0 0 0 0 -1.7113 -0.5063 -3.2232 C 0 0 0 0 0 0 -1.4161 0.8738 -3.0914 O 0 0 0 0 0 0 -2.3907 1.5767 -2.3393 C 0 0 0 0 0 0 -1.9480 3.0413 -2.2264 C 0 0 0 0 0 0 -2.8123 3.7991 -1.3328 N 0 0 0 0 0 0 -4.0507 4.3384 -1.6567 C 0 0 0 0 0 0 -4.8272 4.3506 -2.8308 C 0 0 0 0 0 0 -6.0755 5.0055 -2.8217 C 0 0 0 0 0 0 -6.5334 5.6386 -1.6468 C 0 0 0 0 0 0 -5.7478 5.6215 -0.4741 C 0 0 0 0 0 0 -4.4963 4.9712 -0.4612 C 0 0 0 0 0 0 -3.5736 4.8314 0.5547 N 0 0 0 0 0 0 -2.6062 4.1215 -0.0284 C 0 0 0 0 0 0 -1.3654 3.7128 0.7106 C 0 0 0 0 0 0 -1.2796 2.2965 0.6315 O 0 0 0 0 0 0 -0.0574 1.7254 0.8891 C 0 0 0 0 0 0 0.9075 2.2901 1.7566 C 0 0 0 0 0 0 2.1422 1.6420 1.9582 C 0 0 0 0 0 0 2.4223 0.4291 1.2987 C 0 0 0 0 0 0 1.4610 -0.1471 0.4434 C 0 0 0 0 0 0 0.2277 0.5062 0.2467 C 0 0 0 0 0 0 1.7652 -1.4352 -0.2985 C 0 0 0 0 0 0 0.5835 -2.1759 -0.5790 O 0 0 0 0 0 0 0.6802 -3.2985 -1.3696 C 0 0 0 0 0 0 1.8998 -3.8377 -1.8475 C 0 0 0 0 0 0 1.9005 -4.9840 -2.6663 C 0 0 0 0 0 0 0.6877 -5.6041 -3.0294 C 0 0 0 0 0 0 -0.5296 -5.0717 -2.5456 C 0 0 0 0 0 0 -0.5272 -3.9341 -1.7183 C 0 0 0 0 0 0 -2.0608 -5.8308 -2.9582 S 0 0 0 0 0 0 -1.6710 -6.7638 -4.4622 C 0 0 0 0 0 0 -0.2620 -7.3638 -4.4943 C 0 0 0 0 0 0 -0.0518 -8.3799 -5.1482 O 0 0 0 0 0 0 0.7455 -6.7642 -3.8437 N 0 0 0 0 0 0 -0.4948 -0.7043 -5.0122 H 0 0 0 0 0 0 0.3670 -1.0595 -3.5148 H 0 0 0 0 0 0 -0.7810 -2.2263 -4.1695 H 0 0 0 0 0 0 -1.7887 -0.9767 -2.2417 H 0 0 0 0 0 0 -2.6669 -0.6418 -3.7321 H 0 0 0 0 0 0 -2.4908 1.1304 -1.3492 H 0 0 0 0 0 0 -3.3651 1.5110 -2.8258 H 0 0 0 0 0 0 -1.9585 3.5132 -3.2093 H 0 0 0 0 0 0 -0.9183 3.0956 -1.8740 H 0 0 0 0 0 0 -4.4689 3.8635 -3.7245 H 0 0 0 0 0 0 -6.6847 5.0235 -3.7159 H 0 0 0 0 0 0 -7.4920 6.1396 -1.6441 H 0 0 0 0 0 0 -6.0933 6.1032 0.4272 H 0 0 0 0 0 0 -1.4332 4.0332 1.7511 H 0 0 0 0 0 0 -0.5029 4.2004 0.2533 H 0 0 0 0 0 0 0.7149 3.2135 2.2820 H 0 0 0 0 0 0 2.8764 2.0770 2.6207 H 0 0 0 0 0 0 3.3746 -0.0575 1.4528 H 0 0 0 0 0 0 -0.5059 0.0760 -0.4187 H 0 0 0 0 0 0 2.2735 -1.1676 -1.2262 H 0 0 0 0 0 0 2.4460 -2.0423 0.3003 H 0 0 0 0 0 0 2.8504 -3.3914 -1.5980 H 0 0 0 0 0 0 2.8432 -5.3785 -3.0163 H 0 0 0 0 0 0 -1.4627 -3.5366 -1.3531 H 0 0 0 0 0 0 -1.7713 -6.0982 -5.3191 H 0 0 0 0 0 0 -2.4080 -7.5573 -4.5881 H 0 0 0 0 0 0 1.6452 -7.1982 -3.9701 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 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 49 1 0 0 0 15 50 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 35 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 62 1 0 0 0 M END > ZINC03823220 > 20.6648 > 0.000106033 > 1 $$$$ ZINC03823220 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -2.3336 8.3378 -5.2619 C 0 0 0 0 0 0 -2.7813 6.8843 -5.1056 C 0 0 0 0 0 0 -2.7579 6.5546 -3.7267 O 0 0 0 0 0 0 -3.1586 5.2247 -3.4671 C 0 0 0 0 0 0 -3.0628 5.0040 -1.9526 C 0 0 0 0 0 0 -3.4757 3.6490 -1.5595 N 0 0 0 0 0 0 -4.8328 3.3726 -1.3780 C 0 0 0 0 0 0 -5.9745 4.1607 -1.4997 C 0 0 0 0 0 0 -7.2127 3.5366 -1.2326 C 0 0 0 0 0 0 -7.2839 2.1759 -0.8616 C 0 0 0 0 0 0 -6.1193 1.3828 -0.7432 C 0 0 0 0 0 0 -4.9037 2.0110 -1.0088 C 0 0 0 0 0 0 -2.7280 2.5346 -1.3248 C 0 0 0 0 0 0 -1.2448 2.3879 -1.4123 C 0 0 0 0 0 0 -0.8746 1.0453 -1.1293 O 0 0 0 0 0 0 0.4596 0.7083 -1.1906 C 0 0 0 0 0 0 1.5044 1.6190 -1.4883 C 0 0 0 0 0 0 2.8410 1.1767 -1.5278 C 0 0 0 0 0 0 3.1495 -0.1730 -1.2752 C 0 0 0 0 0 0 2.1200 -1.0897 -0.9840 C 0 0 0 0 0 0 0.7836 -0.6392 -0.9363 C 0 0 0 0 0 0 2.4586 -2.5429 -0.6989 C 0 0 0 0 0 0 1.3279 -3.3938 -0.8460 O 0 0 0 0 0 0 1.4768 -4.7391 -0.5902 C 0 0 0 0 0 0 2.6942 -5.3516 -0.2021 C 0 0 0 0 0 0 2.7483 -6.7376 0.0459 C 0 0 0 0 0 0 1.5951 -7.5360 -0.0965 C 0 0 0 0 0 0 0.3796 -6.9254 -0.4827 C 0 0 0 0 0 0 0.3268 -5.5409 -0.7255 C 0 0 0 0 0 0 -1.0891 -7.8794 -0.6394 S 0 0 0 0 0 0 -0.4662 -9.5665 -0.8691 C 0 0 0 0 0 0 0.8110 -9.8879 -0.0871 C 0 0 0 0 0 0 1.0336 -11.0429 0.2586 O 0 0 0 0 0 0 1.6978 -8.9214 0.1909 N 0 0 0 0 0 0 -2.9968 9.0127 -4.7204 H 0 0 0 0 0 0 -1.3240 8.4802 -4.8759 H 0 0 0 0 0 0 -2.3355 8.6372 -6.3102 H 0 0 0 0 0 0 -2.1140 6.2266 -5.6650 H 0 0 0 0 0 0 -3.7871 6.7584 -5.5096 H 0 0 0 0 0 0 -2.5104 4.5238 -3.9960 H 0 0 0 0 0 0 -4.1795 5.0664 -3.8181 H 0 0 0 0 0 0 -3.6682 5.7335 -1.4126 H 0 0 0 0 0 0 -2.0354 5.1589 -1.6199 H 0 0 0 0 0 0 -5.9241 5.2033 -1.7840 H 0 0 0 0 0 0 -8.1261 4.1160 -1.3140 H 0 0 0 0 0 0 -8.2546 1.7341 -0.6645 H 0 0 0 0 0 0 -6.1861 0.3413 -0.4590 H 0 0 0 0 0 0 -0.7824 3.0702 -0.6972 H 0 0 0 0 0 0 -0.9250 2.6715 -2.4163 H 0 0 0 0 0 0 1.3173 2.6629 -1.6891 H 0 0 0 0 0 0 3.6349 1.8749 -1.7529 H 0 0 0 0 0 0 4.1785 -0.5030 -1.3068 H 0 0 0 0 0 0 -0.0054 -1.3393 -0.7043 H 0 0 0 0 0 0 3.2486 -2.8577 -1.3831 H 0 0 0 0 0 0 2.8465 -2.6044 0.3191 H 0 0 0 0 0 0 3.6030 -4.7813 -0.0837 H 0 0 0 0 0 0 3.6867 -7.1816 0.3456 H 0 0 0 0 0 0 -0.6086 -5.0878 -1.0172 H 0 0 0 0 0 0 -0.2573 -9.7189 -1.9278 H 0 0 0 0 0 0 -1.2487 -10.2745 -0.5951 H 0 0 0 0 0 0 2.5339 -9.2405 0.6531 H 0 0 0 0 0 0 -3.5911 1.5371 -0.9899 N 0 3 0 0 0 0 -3.2553 0.6068 -0.7718 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 38 1 0 0 0 2 39 1 0 0 0 3 4 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 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 62 1 0 0 0 13 14 1 0 0 0 13 62 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 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 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 34 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 61 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03823220 > 43.3305 > 0.000102205 > 1 $$$$ ZINC03823772 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -4.3456 1.9116 0.6039 C 0 0 0 0 0 0 -3.0760 2.3059 1.0672 C 0 0 0 0 0 0 -2.6675 3.6480 0.9488 C 0 0 0 0 0 0 -3.5257 4.5999 0.3577 C 0 0 0 0 0 0 -4.8035 4.2040 -0.0914 C 0 0 0 0 0 0 -5.2105 2.8617 0.0284 C 0 0 0 0 0 0 -3.0721 6.0391 0.1948 C 0 0 0 0 0 0 -3.0517 6.5302 -1.2795 C 0 0 1 0 0 0 -4.0635 6.4375 -1.6734 H 0 0 0 0 0 0 -2.6674 7.9486 -1.3753 N 0 0 0 0 0 0 -1.3903 8.3619 -1.1687 C 0 0 0 0 0 0 -1.1282 9.4075 -0.5773 O 0 0 0 0 0 0 -0.4708 7.7522 -1.9632 N 0 0 0 0 0 0 -0.3701 6.2872 -2.1000 C 0 0 2 0 0 0 0.2045 6.0673 -2.9994 H 0 0 0 0 0 0 -2.0195 5.5692 -2.4745 P 0 0 1 0 0 0 -2.4389 5.7444 -3.8885 O 0 0 0 0 0 0 -1.9402 4.0534 -1.9239 O 0 0 0 0 0 0 0.3625 5.6006 -0.9232 C 0 0 0 0 0 0 1.6898 6.2502 -0.5749 C 0 0 0 0 0 0 1.7745 7.1739 0.4889 C 0 0 0 0 0 0 3.0026 7.7930 0.7901 C 0 0 0 0 0 0 4.1502 7.4886 0.0332 C 0 0 0 0 0 0 4.0696 6.5643 -1.0261 C 0 0 0 0 0 0 2.8416 5.9457 -1.3300 C 0 0 0 0 0 0 0.5752 8.5445 -2.6298 C 0 0 0 0 0 0 0.0118 9.6388 -3.5246 C 0 0 0 0 0 0 -0.8973 9.3068 -4.5527 C 0 0 0 0 0 0 -1.4357 10.3159 -5.3736 C 0 0 0 0 0 0 -1.0674 11.6600 -5.1712 C 0 0 0 0 0 0 -0.1601 11.9942 -4.1472 C 0 0 0 0 0 0 0.3795 10.9857 -3.3254 C 0 0 0 0 0 0 -3.7749 8.9160 -1.4182 C 0 0 0 0 0 0 -4.5807 8.9960 -0.1320 C 0 0 0 0 0 0 -5.8754 8.4369 -0.0748 C 0 0 0 0 0 0 -6.6130 8.4806 1.1240 C 0 0 0 0 0 0 -6.0613 9.0863 2.2692 C 0 0 0 0 0 0 -4.7728 9.6513 2.2141 C 0 0 0 0 0 0 -4.0341 9.6072 1.0162 C 0 0 0 0 0 0 -4.6594 0.8816 0.6976 H 0 0 0 0 0 0 -2.4156 1.5773 1.5158 H 0 0 0 0 0 0 -1.6892 3.9346 1.3084 H 0 0 0 0 0 0 -5.4813 4.9253 -0.5267 H 0 0 0 0 0 0 -6.1893 2.5604 -0.3172 H 0 0 0 0 0 0 -2.1189 6.1949 0.6921 H 0 0 0 0 0 0 -3.7751 6.6382 0.7718 H 0 0 0 0 0 0 -2.7250 3.7918 -1.4603 H 0 0 0 0 0 0 0.5437 4.5546 -1.1761 H 0 0 0 0 0 0 -0.2483 5.5723 -0.0277 H 0 0 0 0 0 0 0.8994 7.4258 1.0709 H 0 0 0 0 0 0 3.0632 8.5056 1.6002 H 0 0 0 0 0 0 5.0920 7.9651 0.2644 H 0 0 0 0 0 0 4.9502 6.3315 -1.6073 H 0 0 0 0 0 0 2.7880 5.2418 -2.1483 H 0 0 0 0 0 0 1.2100 8.9916 -1.8623 H 0 0 0 0 0 0 1.2418 7.9286 -3.2332 H 0 0 0 0 0 0 -1.1876 8.2772 -4.7154 H 0 0 0 0 0 0 -2.1312 10.0572 -6.1589 H 0 0 0 0 0 0 -1.4811 12.4344 -5.8007 H 0 0 0 0 0 0 0.1200 13.0255 -3.9886 H 0 0 0 0 0 0 1.0660 11.2521 -2.5345 H 0 0 0 0 0 0 -3.4032 9.9169 -1.6515 H 0 0 0 0 0 0 -4.4309 8.6648 -2.2526 H 0 0 0 0 0 0 -6.3074 7.9685 -0.9474 H 0 0 0 0 0 0 -7.6036 8.0511 1.1654 H 0 0 0 0 0 0 -6.6280 9.1221 3.1885 H 0 0 0 0 0 0 -4.3501 10.1219 3.0901 H 0 0 0 0 0 0 -3.0470 10.0469 0.9833 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 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 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 2 0 0 0 16 18 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 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 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03823772 > 8_S_16_10_7_9 > 14_R_16_13_19_15 > 5.43406 > 5.05148e-05 > 1 > 8_S_16_10_7_9 > 14_R_16_13_19_15 > 16_ANR_8_14_17_18 $$$$ ZINC03824635 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.5243 5.7237 -2.5144 C 0 0 0 0 0 0 -3.7727 5.7975 -1.1959 C 0 0 0 0 0 0 -2.3431 6.3624 -1.1878 C 0 0 1 0 0 0 -1.5068 5.8222 0.0098 C 0 0 1 0 0 0 -0.7907 6.6200 0.2123 H 0 0 0 0 0 0 -2.3850 5.6830 1.2632 C 0 0 0 0 0 0 -3.7342 5.5121 1.1381 C 0 0 0 0 0 0 -4.3529 5.4352 -0.1205 N 0 0 0 0 0 0 -4.7086 5.3566 2.2962 C 0 0 0 0 0 0 -1.7013 5.8237 2.5917 C 0 0 0 0 0 0 -2.2679 6.0233 3.6677 O 0 0 0 0 0 0 -0.3608 5.7339 2.4943 O 0 0 0 0 0 0 0.4415 5.7718 3.6599 C 0 0 0 0 0 0 1.8783 5.4073 3.2686 C 0 0 0 0 0 0 2.8336 5.4029 4.4700 C 0 0 0 0 0 0 4.2477 5.0184 4.0758 C 0 0 0 0 0 0 4.6338 3.6670 4.0015 C 0 0 0 0 0 0 5.9537 3.3630 3.6307 C 0 0 0 0 0 0 6.8340 4.4219 3.3508 C 0 0 0 0 0 0 6.4726 5.7169 3.4191 N 0 0 0 0 0 0 5.2077 6.0049 3.7768 C 0 0 0 0 0 0 -0.7114 4.5660 -0.2636 C 0 0 0 0 0 0 0.6503 4.4630 -0.4048 C 0 0 0 0 0 0 1.0930 3.1309 -0.6519 C 0 0 0 0 0 0 0.0618 2.2309 -0.6998 C 0 0 0 0 0 0 -1.4762 3.0028 -0.4349 S 0 0 0 0 0 0 -1.6079 6.3497 -2.5428 C 0 0 0 0 0 0 -1.1540 7.3866 -3.0279 O 0 0 0 0 0 0 -1.4986 5.1304 -3.0957 O 0 0 0 0 0 0 -0.7464 4.9542 -4.2813 C 0 0 0 0 0 0 -0.3832 3.4699 -4.4000 C 0 0 0 0 0 0 0.4796 3.1667 -5.6323 C 0 0 0 0 0 0 0.8866 1.7063 -5.7004 C 0 0 0 0 0 0 1.9539 1.2193 -4.9231 C 0 0 0 0 0 0 2.2921 -0.1403 -5.0187 C 0 0 0 0 0 0 1.5507 -0.9571 -5.8892 C 0 0 0 0 0 0 0.5288 -0.4993 -6.6364 N 0 0 0 0 0 0 0.2070 0.8040 -6.5420 C 0 0 0 0 0 0 -4.1783 4.8737 -3.1024 H 0 0 0 0 0 0 -5.5927 5.5953 -2.3369 H 0 0 0 0 0 0 -4.3903 6.6384 -3.0918 H 0 0 0 0 0 0 -2.4901 7.4220 -0.9780 H 0 0 0 0 0 0 -5.7112 5.1118 1.9434 H 0 0 0 0 0 0 -4.3918 4.5549 2.9638 H 0 0 0 0 0 0 -4.7763 6.2822 2.8685 H 0 0 0 0 0 0 0.4009 6.7675 4.1035 H 0 0 0 0 0 0 0.0629 5.0634 4.3987 H 0 0 0 0 0 0 1.8790 4.4240 2.7960 H 0 0 0 0 0 0 2.2370 6.1113 2.5167 H 0 0 0 0 0 0 2.8471 6.3875 4.9403 H 0 0 0 0 0 0 2.4761 4.7065 5.2300 H 0 0 0 0 0 0 3.9315 2.8763 4.2224 H 0 0 0 0 0 0 6.2895 2.3392 3.5624 H 0 0 0 0 0 0 7.8558 4.2231 3.0630 H 0 0 0 0 0 0 4.9527 7.0537 3.8207 H 0 0 0 0 0 0 1.3398 5.2920 -0.3345 H 0 0 0 0 0 0 2.1372 2.8853 -0.7827 H 0 0 0 0 0 0 0.1037 1.1643 -0.8705 H 0 0 0 0 0 0 -1.3307 5.2845 -5.1408 H 0 0 0 0 0 0 0.1645 5.5545 -4.2482 H 0 0 0 0 0 0 0.1517 3.1678 -3.4992 H 0 0 0 0 0 0 -1.2953 2.8725 -4.4298 H 0 0 0 0 0 0 -0.0597 3.4367 -6.5417 H 0 0 0 0 0 0 1.3816 3.7803 -5.6175 H 0 0 0 0 0 0 2.5028 1.8749 -4.2628 H 0 0 0 0 0 0 3.1043 -0.5533 -4.4396 H 0 0 0 0 0 0 1.7847 -2.0069 -5.9876 H 0 0 0 0 0 0 -0.6189 1.1354 -7.1543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 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 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 55 1 0 0 0 22 26 1 0 0 0 22 23 2 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 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 M END > ZINC03824635 > 4_S_22_6_3_5 > -29.6692 > 6.88616e-05 > 1 > 3_R_27_2_4_42 > 4_S_22_6_3_5 $$$$ ZINC03824635 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -3.1630 4.8584 -2.8113 C 0 0 0 0 0 0 -2.4950 4.8852 -1.4436 C 0 0 0 0 0 0 -1.1619 4.7099 -1.2074 C 0 0 0 0 0 0 -0.6056 4.7918 0.2157 C 0 0 1 0 0 0 0.3138 5.3767 0.1599 H 0 0 0 0 0 0 -1.5355 5.6234 1.1484 C 0 0 1 0 0 0 -3.0243 5.4646 0.7777 C 0 0 0 0 0 0 -3.3956 5.1386 -0.3981 N 0 0 0 0 0 0 -4.0863 5.7909 1.8134 C 0 0 0 0 0 0 -1.1506 5.4993 2.6409 C 0 0 0 0 0 0 -1.8578 4.9581 3.4929 O 0 0 0 0 0 0 0.0635 6.0215 2.8859 O 0 0 0 0 0 0 0.6107 5.9170 4.1883 C 0 0 0 0 0 0 2.0588 6.4199 4.1673 C 0 0 0 0 0 0 2.7310 6.3209 5.5442 C 0 0 0 0 0 0 4.1662 6.8135 5.5224 C 0 0 0 0 0 0 5.2145 5.9667 5.1162 C 0 0 0 0 0 0 6.5254 6.4700 5.1151 C 0 0 0 0 0 0 6.7357 7.7986 5.5213 C 0 0 0 0 0 0 5.7391 8.6147 5.9130 N 0 0 0 0 0 0 4.4841 8.1292 5.9130 C 0 0 0 0 0 0 -0.2285 3.4265 0.7363 C 0 0 0 0 0 0 1.0186 3.0030 1.1216 C 0 0 0 0 0 0 1.0397 1.6500 1.5690 C 0 0 0 0 0 0 -0.1934 1.0561 1.5168 C 0 0 0 0 0 0 -1.4070 2.1475 0.9115 S 0 0 0 0 0 0 -0.1378 4.4323 -2.2609 C 0 0 0 0 0 0 1.0428 4.7769 -2.1647 O 0 0 0 0 0 0 -0.6128 3.7512 -3.3183 O 0 0 0 0 0 0 0.2611 3.3961 -4.3745 C 0 0 0 0 0 0 -0.5349 2.6532 -5.4539 C 0 0 0 0 0 0 0.3459 2.2205 -6.6349 C 0 0 0 0 0 0 -0.4422 1.4919 -7.7080 C 0 0 0 0 0 0 -0.7499 0.1250 -7.5750 C 0 0 0 0 0 0 -1.4795 -0.5040 -8.5967 C 0 0 0 0 0 0 -1.8712 0.2584 -9.7101 C 0 0 0 0 0 0 -1.5796 1.5657 -9.8462 N 0 0 0 0 0 0 -0.8808 2.1654 -8.8649 C 0 0 0 0 0 0 -3.2185 3.8371 -3.1888 H 0 0 0 0 0 0 -4.1814 5.2457 -2.7612 H 0 0 0 0 0 0 -2.6170 5.4716 -3.5285 H 0 0 0 0 0 0 -1.3274 6.6660 0.9088 H 0 0 0 0 0 0 -5.0282 6.0469 1.3273 H 0 0 0 0 0 0 -4.2645 4.9284 2.4558 H 0 0 0 0 0 0 -3.7878 6.6391 2.4290 H 0 0 0 0 0 0 0.0112 6.5022 4.8871 H 0 0 0 0 0 0 0.5818 4.8775 4.5198 H 0 0 0 0 0 0 2.6280 5.8414 3.4386 H 0 0 0 0 0 0 2.0767 7.4550 3.8235 H 0 0 0 0 0 0 2.1654 6.8977 6.2778 H 0 0 0 0 0 0 2.7181 5.2873 5.8936 H 0 0 0 0 0 0 5.0187 4.9498 4.8088 H 0 0 0 0 0 0 7.3572 5.8532 4.8094 H 0 0 0 0 0 0 7.7313 8.2171 5.5322 H 0 0 0 0 0 0 3.7102 8.8122 6.2317 H 0 0 0 0 0 0 1.9098 3.6137 1.0952 H 0 0 0 0 0 0 1.9460 1.1679 1.9066 H 0 0 0 0 0 0 -0.4682 0.0481 1.7930 H 0 0 0 0 0 0 0.7201 4.2933 -4.7926 H 0 0 0 0 0 0 1.0629 2.7633 -3.9909 H 0 0 0 0 0 0 -1.0117 1.7786 -5.0097 H 0 0 0 0 0 0 -1.3402 3.2957 -5.8125 H 0 0 0 0 0 0 0.8314 3.0924 -7.0762 H 0 0 0 0 0 0 1.1482 1.5695 -6.2843 H 0 0 0 0 0 0 -0.4344 -0.4325 -6.7050 H 0 0 0 0 0 0 -1.7370 -1.5506 -8.5319 H 0 0 0 0 0 0 -2.4335 -0.1942 -10.5135 H 0 0 0 0 0 0 -0.6668 3.2146 -9.0071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 42 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 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 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 55 1 0 0 0 22 26 1 0 0 0 22 23 2 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 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 M END > ZINC03824635 > 4_R_22_3_6_5 > 6_S_10_7_4_42 > -28.214 > 5.86305e-05 > 1 > 4_R_22_3_6_5 > 6_S_10_7_4_42 $$$$ ZINC03824635 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.5419 7.0163 -2.3510 C 0 0 0 0 0 0 -3.7122 6.6199 -1.3693 C 0 0 0 0 0 0 -2.1930 6.8346 -1.4343 C 0 0 1 0 0 0 -1.4314 6.2998 -0.1852 C 0 0 1 0 0 0 -0.6170 7.0148 -0.0607 H 0 0 0 0 0 0 -2.2748 6.4518 1.1172 C 0 0 1 0 0 0 -3.7437 6.0188 0.8972 C 0 0 0 0 0 0 -4.3301 6.1000 -0.2313 N 0 0 0 0 0 0 -4.5646 5.5479 2.0865 C 0 0 0 0 0 0 -1.5389 5.8759 2.3543 C 0 0 0 0 0 0 -1.9103 4.8778 2.9747 O 0 0 0 0 0 0 -0.3963 6.5450 2.6186 O 0 0 0 0 0 0 0.5625 5.9825 3.5071 C 0 0 0 0 0 0 1.4424 4.9964 2.7215 C 0 0 0 0 0 0 2.5043 4.2716 3.5568 C 0 0 0 0 0 0 3.3035 3.3064 2.6977 C 0 0 0 0 0 0 2.7234 2.1109 2.2314 C 0 0 0 0 0 0 3.4834 1.2708 1.4019 C 0 0 0 0 0 0 4.7948 1.6547 1.0777 C 0 0 0 0 0 0 5.3602 2.7927 1.5234 N 0 0 0 0 0 0 4.6284 3.5963 2.3176 C 0 0 0 0 0 0 -0.7366 4.9597 -0.3428 C 0 0 0 0 0 0 0.6079 4.7476 -0.5278 C 0 0 0 0 0 0 0.9627 3.3684 -0.5887 C 0 0 0 0 0 0 -0.1192 2.5390 -0.4634 C 0 0 0 0 0 0 -1.6018 3.4390 -0.2985 S 0 0 0 0 0 0 -1.5558 6.4301 -2.7806 C 0 0 0 0 0 0 -0.6878 7.1335 -3.2997 O 0 0 0 0 0 0 -1.9908 5.2511 -3.2697 O 0 0 0 0 0 0 -1.3363 4.6518 -4.3798 C 0 0 0 0 0 0 -0.1529 3.8286 -3.8545 C 0 0 0 0 0 0 0.6255 3.0390 -4.9114 C 0 0 0 0 0 0 1.7935 2.3089 -4.2700 C 0 0 0 0 0 0 3.1067 2.8026 -4.3797 C 0 0 0 0 0 0 4.1393 2.1204 -3.7158 C 0 0 0 0 0 0 3.8177 0.9759 -2.9673 C 0 0 0 0 0 0 2.5643 0.4967 -2.8551 N 0 0 0 0 0 0 1.5790 1.1480 -3.5014 C 0 0 0 0 0 0 -2.3406 7.5220 1.3118 H 0 0 0 0 0 0 -5.6113 6.8867 -2.2634 H 0 0 0 0 0 0 -4.1735 7.4731 -3.2577 H 0 0 0 0 0 0 -2.1005 7.9204 -1.3982 H 0 0 0 0 0 0 -5.6300 5.6703 1.8889 H 0 0 0 0 0 0 -4.3809 4.4904 2.2773 H 0 0 0 0 0 0 -4.3264 6.1213 2.9819 H 0 0 0 0 0 0 1.1755 6.7862 3.9151 H 0 0 0 0 0 0 0.0786 5.4914 4.3530 H 0 0 0 0 0 0 0.7999 4.2458 2.2599 H 0 0 0 0 0 0 1.9304 5.5303 1.9058 H 0 0 0 0 0 0 3.1751 4.9941 4.0240 H 0 0 0 0 0 0 2.0308 3.7150 4.3669 H 0 0 0 0 0 0 1.7067 1.8505 2.4886 H 0 0 0 0 0 0 3.0695 0.3523 1.0124 H 0 0 0 0 0 0 5.4047 1.0332 0.4387 H 0 0 0 0 0 0 5.1103 4.5056 2.6459 H 0 0 0 0 0 0 1.3497 5.5292 -0.6080 H 0 0 0 0 0 0 1.9840 3.0376 -0.7216 H 0 0 0 0 0 0 -0.1377 1.4582 -0.4770 H 0 0 0 0 0 0 -2.0467 4.0010 -4.8894 H 0 0 0 0 0 0 -1.0097 5.3998 -5.1039 H 0 0 0 0 0 0 0.5393 4.4950 -3.3396 H 0 0 0 0 0 0 -0.5313 3.1334 -3.1070 H 0 0 0 0 0 0 -0.0272 2.3148 -5.4009 H 0 0 0 0 0 0 0.9913 3.7100 -5.6898 H 0 0 0 0 0 0 3.3196 3.6957 -4.9491 H 0 0 0 0 0 0 5.1595 2.4700 -3.7702 H 0 0 0 0 0 0 4.5877 0.4332 -2.4390 H 0 0 0 0 0 0 0.5838 0.7459 -3.3796 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 39 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 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 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 55 1 0 0 0 22 26 1 0 0 0 22 23 2 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 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 M END > ZINC03824635 > 4_S_22_6_3_5 > 6_S_10_7_4_39 > -40.2255 > 0.000107745 > 1 > 3_R_27_2_4_42 > 4_S_22_6_3_5 > 6_S_10_7_4_39 $$$$ ZINC03824635 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -3.5109 2.9320 -1.7892 C 0 0 0 0 0 0 -2.7590 3.7867 -1.0757 C 0 0 0 0 0 0 -1.2574 3.5662 -0.8803 C 0 0 2 0 0 0 -0.7705 4.1242 0.4793 C 0 0 1 0 0 0 0.2964 4.3255 0.3696 H 0 0 0 0 0 0 -1.3965 5.5110 0.8176 C 0 0 1 0 0 0 -2.8681 5.6374 0.3622 C 0 0 0 0 0 0 -3.4311 4.8457 -0.4639 N 0 0 0 0 0 0 -3.6651 6.8301 0.8628 C 0 0 0 0 0 0 -1.0878 5.9552 2.2667 C 0 0 0 0 0 0 -1.9472 6.1118 3.1367 O 0 0 0 0 0 0 0.2312 6.1216 2.4680 O 0 0 0 0 0 0 0.6967 6.4548 3.7635 C 0 0 0 0 0 0 2.2256 6.3468 3.7903 C 0 0 0 0 0 0 2.8103 6.6827 5.1697 C 0 0 0 0 0 0 4.3221 6.5546 5.2021 C 0 0 0 0 0 0 4.9366 5.3142 5.4562 C 0 0 0 0 0 0 6.3391 5.2487 5.4770 C 0 0 0 0 0 0 7.0704 6.4259 5.2446 C 0 0 0 0 0 0 6.4906 7.6164 5.0021 N 0 0 0 0 0 0 5.1464 7.6758 4.9830 C 0 0 0 0 0 0 -0.8391 3.0838 1.5709 C 0 0 0 0 0 0 0.2163 2.5231 2.2463 C 0 0 0 0 0 0 -0.1841 1.5714 3.2289 C 0 0 0 0 0 0 -1.5431 1.4155 3.2911 C 0 0 0 0 0 0 -2.3595 2.4358 2.1412 S 0 0 0 0 0 0 -0.4970 4.1413 -2.0921 C 0 0 0 0 0 0 0.1937 5.1601 -2.0154 O 0 0 0 0 0 0 -0.6672 3.4128 -3.2074 O 0 0 0 0 0 0 -0.0553 3.8391 -4.4114 C 0 0 0 0 0 0 -0.4230 2.8648 -5.5369 C 0 0 0 0 0 0 0.2023 3.2635 -6.8815 C 0 0 0 0 0 0 -0.1578 2.2976 -7.9954 C 0 0 0 0 0 0 0.5754 1.1119 -8.1886 C 0 0 0 0 0 0 0.2034 0.2525 -9.2349 C 0 0 0 0 0 0 -0.8855 0.6136 -10.0463 C 0 0 0 0 0 0 -1.5911 1.7463 -9.8695 N 0 0 0 0 0 0 -1.2323 2.5676 -8.8656 C 0 0 0 0 0 0 -0.8696 6.2338 0.1949 H 0 0 0 0 0 0 -4.5756 3.0803 -1.8994 H 0 0 0 0 0 0 -3.0749 2.0709 -2.2737 H 0 0 0 0 0 0 -1.0628 2.4933 -0.8966 H 0 0 0 0 0 0 -4.4228 7.1161 0.1327 H 0 0 0 0 0 0 -4.1726 6.5798 1.7945 H 0 0 0 0 0 0 -3.0205 7.6927 1.0297 H 0 0 0 0 0 0 0.3772 7.4661 4.0189 H 0 0 0 0 0 0 0.2638 5.7764 4.5009 H 0 0 0 0 0 0 2.5169 5.3352 3.5050 H 0 0 0 0 0 0 2.6486 7.0150 3.0390 H 0 0 0 0 0 0 2.5309 7.6979 5.4562 H 0 0 0 0 0 0 2.3835 6.0239 5.9275 H 0 0 0 0 0 0 4.3449 4.4273 5.6307 H 0 0 0 0 0 0 6.8492 4.3164 5.6677 H 0 0 0 0 0 0 8.1503 6.4107 5.2537 H 0 0 0 0 0 0 4.7159 8.6464 4.7844 H 0 0 0 0 0 0 1.2554 2.7635 2.0727 H 0 0 0 0 0 0 0.5286 1.0431 3.8458 H 0 0 0 0 0 0 -2.1194 0.7689 3.9374 H 0 0 0 0 0 0 -0.3930 4.8468 -4.6590 H 0 0 0 0 0 0 1.0273 3.8776 -4.2812 H 0 0 0 0 0 0 -0.0982 1.8604 -5.2630 H 0 0 0 0 0 0 -1.5085 2.8232 -5.6358 H 0 0 0 0 0 0 -0.1221 4.2675 -7.1599 H 0 0 0 0 0 0 1.2886 3.3084 -6.7907 H 0 0 0 0 0 0 1.4075 0.8632 -7.5461 H 0 0 0 0 0 0 0.7394 -0.6672 -9.4159 H 0 0 0 0 0 0 -1.1979 -0.0247 -10.8597 H 0 0 0 0 0 0 -1.8214 3.4659 -8.7526 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 45 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 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 55 1 0 0 0 22 26 1 0 0 0 22 23 2 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 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 M END > ZINC03824635 > 4_S_22_6_3_5 > -42.6691 > 9.34722e-05 > 1 > 3_S_27_2_4_42 > 4_S_22_6_3_5 > 6_S_10_7_4_39 $$$$ ZINC03825990 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.4368 6.3802 -4.7275 C 0 0 0 0 0 0 6.5233 5.9200 -3.7438 C 0 0 0 0 0 0 5.9475 5.5788 -2.4335 N 0 0 0 0 0 0 5.9345 6.7029 -1.4801 C 0 0 0 0 0 0 7.1462 6.6643 -0.5355 C 0 0 0 0 0 0 5.5858 4.2975 -2.1469 C 0 0 0 0 0 0 5.8288 3.3570 -2.9058 O 0 0 0 0 0 0 4.8976 4.0110 -0.8411 C 0 0 0 0 0 0 5.4467 3.0575 0.0427 C 0 0 0 0 0 0 4.8047 2.7668 1.2621 C 0 0 0 0 0 0 3.6076 3.4245 1.6023 C 0 0 0 0 0 0 3.0287 4.3598 0.7160 C 0 0 0 0 0 0 3.6703 4.6302 -0.5118 C 0 0 0 0 0 0 1.7482 5.1148 1.0838 C 0 0 2 0 0 0 1.4933 5.7858 0.2624 H 0 0 0 0 0 0 1.9325 5.9508 2.3684 C 0 0 0 0 0 0 0.7706 6.9159 2.6334 C 0 0 0 0 0 0 0.5758 7.8268 1.8239 O 0 0 0 0 0 0 0.0209 6.8319 3.9260 C 0 0 0 0 0 0 -0.0070 5.6651 4.7230 C 0 0 0 0 0 0 -0.7392 5.6335 5.9259 C 0 0 0 0 0 0 -1.4685 6.7593 6.3664 C 0 0 0 0 0 0 -1.4519 7.9190 5.5612 C 0 0 0 0 0 0 -0.7238 7.9533 4.3557 C 0 0 0 0 0 0 -2.2339 6.7210 7.6272 C 0 0 0 0 0 0 -3.5201 7.3010 7.7122 C 0 0 0 0 0 0 -4.2518 7.2670 8.9157 C 0 0 0 0 0 0 -3.7039 6.6498 10.0547 C 0 0 0 0 0 0 -2.4259 6.0661 9.9861 C 0 0 0 0 0 0 -1.6989 6.1021 8.7798 C 0 0 0 0 0 0 -4.5957 6.6097 11.5309 Cl 0 0 0 0 0 0 0.5780 4.1285 1.2327 C 0 0 0 0 0 0 -0.2068 4.0230 0.2674 O 0 0 0 0 0 0 4.7043 5.5902 -4.8995 H 0 0 0 0 0 0 4.9030 7.2540 -4.3529 H 0 0 0 0 0 0 5.8711 6.6428 -5.6921 H 0 0 0 0 0 0 7.2722 6.7045 -3.6298 H 0 0 0 0 0 0 7.0677 5.0747 -4.1690 H 0 0 0 0 0 0 5.9404 7.6472 -2.0257 H 0 0 0 0 0 0 5.0160 6.7416 -0.8993 H 0 0 0 0 0 0 7.1420 7.5261 0.1321 H 0 0 0 0 0 0 7.1348 5.7694 0.0879 H 0 0 0 0 0 0 8.0846 6.6766 -1.0902 H 0 0 0 0 0 0 6.3604 2.5449 -0.2200 H 0 0 0 0 0 0 5.2220 2.0341 1.9363 H 0 0 0 0 0 0 3.1096 3.1943 2.5345 H 0 0 0 0 0 0 3.2154 5.3243 -1.2039 H 0 0 0 0 0 0 2.1100 5.2993 3.2202 H 0 0 0 0 0 0 2.8292 6.5580 2.2634 H 0 0 0 0 0 0 0.5032 4.7649 4.4138 H 0 0 0 0 0 0 -0.7536 4.7173 6.4973 H 0 0 0 0 0 0 -2.0003 8.7975 5.8659 H 0 0 0 0 0 0 -0.7359 8.8518 3.7550 H 0 0 0 0 0 0 -3.9572 7.7667 6.8409 H 0 0 0 0 0 0 -5.2348 7.7109 8.9633 H 0 0 0 0 0 0 -2.0027 5.5907 10.8582 H 0 0 0 0 0 0 -0.7161 5.6551 8.7414 H 0 0 0 0 0 0 0.4670 3.5320 2.3277 O 0 5 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 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 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 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 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 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03825990 > 14_S_32_12_16_15 > 32.0096 > 6.84193e-05 > 1 > 14_S_32_12_16_15 $$$$ ZINC03826353 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.0345 0.8599 -0.4694 C 0 0 0 0 0 0 -1.1596 1.5978 -0.4360 C 0 0 0 0 0 0 -1.1242 2.9146 0.0622 C 0 0 0 0 0 0 0.1102 3.4263 0.5064 C 0 0 0 0 0 0 1.2571 2.7219 0.4784 N 0 0 0 0 0 0 1.2134 1.4649 -0.0046 C 0 0 0 0 0 0 -2.3855 3.7559 0.1216 C 0 0 0 0 0 0 -2.9233 4.1030 -1.2744 C 0 0 0 0 0 0 -4.1723 5.0027 -1.2244 C 0 0 0 0 0 0 -4.7692 5.3188 -2.6160 C 0 0 2 0 0 0 -4.0003 5.8356 -3.1921 H 0 0 0 0 0 0 -5.9918 6.2574 -2.5415 C 0 0 0 0 0 0 -5.6458 7.6892 -2.1019 C 0 0 0 0 0 0 -7.1438 8.7329 -2.0977 S 0 0 0 0 0 0 -7.6175 8.8361 -3.4845 O 0 0 0 0 0 0 -8.0348 8.2173 -1.0491 O 0 0 0 0 0 0 -6.5515 10.3433 -1.5873 C 0 0 0 0 0 0 -6.5007 10.6657 -0.2166 C 0 0 0 0 0 0 -5.9990 11.9206 0.1857 C 0 0 0 0 0 0 -5.5440 12.8409 -0.7807 C 0 0 0 0 0 0 -5.5874 12.5090 -2.1503 C 0 0 0 0 0 0 -6.0885 11.2551 -2.5565 C 0 0 0 0 0 0 -4.9295 14.3737 -0.2861 Cl 0 0 0 0 0 0 -5.1031 4.0419 -3.3769 C 0 0 0 0 0 0 -6.0980 3.1602 -2.8988 C 0 0 0 0 0 0 -6.3589 1.9512 -3.5715 C 0 0 0 0 0 0 -5.6304 1.6132 -4.7288 C 0 0 0 0 0 0 -4.6474 2.4961 -5.2171 C 0 0 0 0 0 0 -4.3856 3.7058 -4.5459 C 0 0 0 0 0 0 -5.8822 0.2898 -5.4301 C 0 0 0 0 0 0 -4.9814 -0.8320 -4.8820 C 0 0 0 0 0 0 -5.2163 -2.1725 -5.5782 C 0 0 0 0 0 0 -6.0674 -2.2288 -6.4929 O 0 0 0 0 0 0 0.0457 -0.1507 -0.8510 H 0 0 0 0 0 0 -2.0826 1.1605 -0.7898 H 0 0 0 0 0 0 0.1823 4.4308 0.8968 H 0 0 0 0 0 0 2.1481 0.9239 -0.0191 H 0 0 0 0 0 0 -3.1405 3.2063 0.6858 H 0 0 0 0 0 0 -2.1856 4.6697 0.6826 H 0 0 0 0 0 0 -2.1443 4.5980 -1.8556 H 0 0 0 0 0 0 -3.1539 3.1764 -1.8022 H 0 0 0 0 0 0 -4.9325 4.5209 -0.6081 H 0 0 0 0 0 0 -3.9091 5.9271 -0.7127 H 0 0 0 0 0 0 -6.4532 6.3122 -3.5295 H 0 0 0 0 0 0 -6.7552 5.8393 -1.8836 H 0 0 0 0 0 0 -5.2397 7.7173 -1.0942 H 0 0 0 0 0 0 -4.9314 8.1472 -2.7830 H 0 0 0 0 0 0 -6.8547 9.9521 0.5140 H 0 0 0 0 0 0 -5.9636 12.1792 1.2341 H 0 0 0 0 0 0 -5.2374 13.2171 -2.8875 H 0 0 0 0 0 0 -6.1291 10.9890 -3.6034 H 0 0 0 0 0 0 -6.6543 3.3929 -2.0034 H 0 0 0 0 0 0 -7.1072 1.2700 -3.1922 H 0 0 0 0 0 0 -4.0823 2.2320 -6.0994 H 0 0 0 0 0 0 -3.6148 4.3591 -4.9263 H 0 0 0 0 0 0 -6.9307 0.0099 -5.3184 H 0 0 0 0 0 0 -5.7159 0.4074 -6.5019 H 0 0 0 0 0 0 -3.9315 -0.5698 -5.0049 H 0 0 0 0 0 0 -5.1557 -0.9718 -3.8161 H 0 0 0 0 0 0 -4.5248 -3.1302 -5.1724 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 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 12 1 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 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 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 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03826353 > 10_R_24_12_9_11 > -59.2099 > 6.99781e-05 > 1 > 10_R_24_12_9_11 $$$$ ZINC03826992 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.6855 10.0631 7.0294 C 0 0 0 0 0 0 -6.0664 8.8062 7.1354 C 0 0 0 0 0 0 -5.3818 8.2758 6.0264 C 0 0 0 0 0 0 -5.3578 9.0562 4.8440 C 0 0 0 0 0 0 -5.9482 10.2631 4.7361 N 0 0 0 0 0 0 -6.5975 10.7505 5.8086 C 0 0 0 0 0 0 -4.7870 7.0411 6.1708 O 0 0 0 0 0 0 -4.0994 6.4962 5.0534 C 0 0 0 0 0 0 -3.5340 5.1350 5.4695 C 0 0 0 0 0 0 -2.7467 4.4501 4.3384 C 0 0 0 0 0 0 -2.2515 3.0300 4.6824 C 0 0 2 0 0 0 -3.1037 2.4806 5.0862 H 0 0 0 0 0 0 -1.1464 3.0287 5.7580 C 0 0 0 0 0 0 -0.7490 1.6599 6.0890 N 0 0 2 0 0 0 0.3421 1.4320 7.3858 S 0 0 0 0 0 0 0.7276 0.0155 7.3807 O 0 0 0 0 0 0 1.3491 2.4996 7.3005 O 0 0 0 0 0 0 -0.6909 1.7377 8.8166 C 0 0 0 0 0 0 -0.2942 2.6798 9.7861 C 0 0 0 0 0 0 -1.1288 2.9313 10.8947 C 0 0 0 0 0 0 -2.3535 2.2451 11.0256 C 0 0 0 0 0 0 -2.7480 1.3071 10.0497 C 0 0 0 0 0 0 -1.9157 1.0533 8.9402 C 0 0 0 0 0 0 -3.3726 2.5567 12.3810 Cl 0 0 0 0 0 0 -1.8034 2.2993 3.4217 C 0 0 0 0 0 0 -2.4824 1.1350 3.0010 C 0 0 0 0 0 0 -2.0827 0.4631 1.8300 C 0 0 0 0 0 0 -1.0001 0.9471 1.0699 C 0 0 0 0 0 0 -0.3178 2.1066 1.4871 C 0 0 0 0 0 0 -0.7161 2.7797 2.6579 C 0 0 0 0 0 0 -0.5838 0.2323 -0.2042 C 0 0 0 0 0 0 -1.3496 0.7480 -1.4359 C 0 0 0 0 0 0 -0.9455 0.0304 -2.7241 C 0 0 0 0 0 0 -0.0700 -0.8606 -2.6608 O 0 0 0 0 0 0 -7.2171 10.4915 7.8654 H 0 0 0 0 0 0 -6.1145 8.2501 8.0600 H 0 0 0 0 0 0 -4.8543 8.7201 3.9502 H 0 0 0 0 0 0 -7.0610 11.7189 5.6903 H 0 0 0 0 0 0 -3.2863 7.1567 4.7472 H 0 0 0 0 0 0 -4.7799 6.3738 4.2089 H 0 0 0 0 0 0 -4.3556 4.4919 5.7874 H 0 0 0 0 0 0 -2.8960 5.2768 6.3413 H 0 0 0 0 0 0 -1.9086 5.0766 4.0310 H 0 0 0 0 0 0 -3.4022 4.3801 3.4685 H 0 0 0 0 0 0 -0.2689 3.5790 5.4148 H 0 0 0 0 0 0 -1.4903 3.5216 6.6666 H 0 0 0 0 0 0 -0.4096 1.1635 5.2626 H 0 0 0 0 0 0 0.6449 3.2020 9.6722 H 0 0 0 0 0 0 -0.8316 3.6506 11.6438 H 0 0 0 0 0 0 -3.6878 0.7844 10.1521 H 0 0 0 0 0 0 -2.2026 0.3403 8.1803 H 0 0 0 0 0 0 -3.3182 0.7505 3.5664 H 0 0 0 0 0 0 -2.6117 -0.4211 1.5039 H 0 0 0 0 0 0 0.5068 2.4830 0.8985 H 0 0 0 0 0 0 -0.1838 3.6701 2.9571 H 0 0 0 0 0 0 -0.7481 -0.8401 -0.0897 H 0 0 0 0 0 0 0.4892 0.3556 -0.3586 H 0 0 0 0 0 0 -2.4219 0.6144 -1.2998 H 0 0 0 0 0 0 -1.1729 1.8137 -1.5745 H 0 0 0 0 0 0 -1.5329 0.3954 -3.7641 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 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 10 1 0 0 0 9 41 1 0 0 0 9 42 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 25 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 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 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 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 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03826992 > 11_S_13_25_10_12 > -45.0166 > 0.00010862 > 1 > 11_S_13_25_10_12 > 14_R_15_13_47 $$$$ ZINC03827221 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -0.5049 -0.1408 5.8008 C 0 0 0 0 0 0 -0.9014 0.2586 4.5130 C 0 0 0 0 0 0 -1.0226 1.6355 4.2487 C 0 0 0 0 0 0 -0.7445 2.5482 5.2818 C 0 0 0 0 0 0 -0.3639 2.1704 6.5186 N 0 0 0 0 0 0 -0.2485 0.8502 6.7622 C 0 0 0 0 0 0 -1.4528 2.1058 2.8726 C 0 0 0 0 0 0 -0.3591 1.8910 1.8174 C 0 0 0 0 0 0 -0.8611 2.1784 0.3978 C 0 0 0 0 0 0 0.1318 1.7234 -0.6798 C 0 0 0 0 0 0 -0.4882 1.7289 -2.0864 C 0 0 0 0 0 0 0.3716 1.0511 -3.0497 N 0 0 0 0 0 0 0.2515 -0.2792 -3.4518 C 0 0 0 0 0 0 1.2729 -0.5365 -4.3221 C 0 0 0 0 0 0 2.0253 0.6539 -4.4900 C 0 0 0 0 0 0 1.4550 1.6232 -3.7153 C 0 0 0 0 0 0 1.8429 3.0597 -3.5643 C 0 0 0 0 0 0 1.0665 3.9748 -4.5194 C 0 0 0 0 0 0 1.4478 5.3758 -4.3185 N 0 0 2 0 0 0 0.2166 6.5629 -4.3022 S 0 0 0 0 0 0 0.8958 7.8644 -4.2460 O 0 0 0 0 0 0 -0.7063 6.2393 -5.3990 O 0 0 0 0 0 0 -0.6064 6.2631 -2.7372 C 0 0 0 0 0 0 -1.8103 5.5314 -2.6956 C 0 0 0 0 0 0 -2.4533 5.3179 -1.4585 C 0 0 0 0 0 0 -1.8952 5.8410 -0.2740 C 0 0 0 0 0 0 -0.6855 6.5629 -0.3203 C 0 0 0 0 0 0 -0.0379 6.7746 -1.5545 C 0 0 0 0 0 0 -2.6905 5.5995 1.2365 Cl 0 0 0 0 0 0 -0.8403 -1.2164 -2.9979 C 0 0 0 0 0 0 -0.6702 -1.8294 -1.5848 C 0 0 0 0 0 0 -1.5849 -1.2409 -0.5057 C 0 0 0 0 0 0 -2.6594 -0.7046 -0.8557 O 0 0 0 0 0 0 -0.3987 -1.1882 6.0382 H 0 0 0 0 0 0 -1.1056 -0.4730 3.7420 H 0 0 0 0 0 0 -0.8282 3.6120 5.1143 H 0 0 0 0 0 0 0.0588 0.5742 7.7601 H 0 0 0 0 0 0 -1.7453 3.1556 2.9070 H 0 0 0 0 0 0 -2.3457 1.5443 2.5904 H 0 0 0 0 0 0 -0.0389 0.8479 1.8564 H 0 0 0 0 0 0 0.5188 2.4954 2.0441 H 0 0 0 0 0 0 -1.0883 3.2352 0.2819 H 0 0 0 0 0 0 -1.8005 1.6413 0.2523 H 0 0 0 0 0 0 0.4581 0.7081 -0.4519 H 0 0 0 0 0 0 1.0302 2.3362 -0.6444 H 0 0 0 0 0 0 -1.4629 1.2442 -2.0760 H 0 0 0 0 0 0 -0.6767 2.7482 -2.4155 H 0 0 0 0 0 0 1.4505 -1.4891 -4.7988 H 0 0 0 0 0 0 2.8909 0.7863 -5.1218 H 0 0 0 0 0 0 1.6973 3.3866 -2.5359 H 0 0 0 0 0 0 2.9122 3.1583 -3.7525 H 0 0 0 0 0 0 1.2500 3.6959 -5.5575 H 0 0 0 0 0 0 -0.0049 3.8535 -4.3573 H 0 0 0 0 0 0 2.1812 5.6697 -4.9600 H 0 0 0 0 0 0 -2.2332 5.1382 -3.6089 H 0 0 0 0 0 0 -3.3734 4.7522 -1.4153 H 0 0 0 0 0 0 -0.2586 6.9541 0.5914 H 0 0 0 0 0 0 0.8874 7.3297 -1.6061 H 0 0 0 0 0 0 -1.8111 -0.7369 -3.1209 H 0 0 0 0 0 0 -0.8785 -2.0466 -3.7019 H 0 0 0 0 0 0 -0.9217 -2.8880 -1.6249 H 0 0 0 0 0 0 0.3683 -1.7742 -1.2598 H 0 0 0 0 0 0 -1.1955 -1.3526 0.6767 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 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 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 16 1 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 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 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 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03827221 > -63.6417 > 9.11441e-05 > 1 > 19_R_20_18_54 $$$$ ZINC03828833 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.6608 7.5297 -0.9802 C 0 0 0 0 0 0 7.4762 6.5063 -1.4961 C 0 0 0 0 0 0 7.0715 5.1613 -1.3862 C 0 0 0 0 0 0 5.8508 4.8105 -0.7618 C 0 0 0 0 0 0 5.0457 5.8552 -0.2483 C 0 0 0 0 0 0 5.4440 7.2027 -0.3547 C 0 0 0 0 0 0 5.4232 3.3962 -0.6606 C 0 0 0 0 0 0 4.0704 3.0200 -0.6574 C 0 0 0 0 0 0 3.7231 1.6558 -0.5668 C 0 0 0 0 0 0 4.7660 0.6945 -0.4797 C 0 0 0 0 0 0 4.5275 -0.7008 -0.3754 C 0 0 0 0 0 0 5.5990 -1.6079 -0.2831 C 0 0 0 0 0 0 6.9207 -1.1340 -0.2910 C 0 0 0 0 0 0 7.1608 0.2477 -0.3906 C 0 0 0 0 0 0 6.1037 1.1732 -0.4854 C 0 0 0 0 0 0 6.4065 2.4820 -0.5698 N 0 0 0 0 0 0 2.2672 1.2966 -0.5784 C 0 0 0 0 0 0 1.8036 0.4124 -1.2943 O 0 0 0 0 0 0 1.5255 2.0301 0.2534 N 0 0 0 0 0 0 0.0696 2.0396 0.2815 C 0 0 1 0 0 0 -0.3516 1.0984 -0.0776 H 0 0 0 0 0 0 -0.3942 2.3277 1.7269 C 0 0 0 0 0 0 -0.0608 1.1899 2.7095 C 0 0 0 0 0 0 -0.5606 1.4731 4.1335 C 0 0 0 0 0 0 -0.2245 0.3330 5.1049 C 0 0 0 0 0 0 -0.7079 0.6341 6.4433 N 0 0 0 0 0 0 -0.5654 -0.2405 7.4988 C 0 0 0 0 0 0 -0.0367 -1.3489 7.4605 O 0 0 0 0 0 0 -1.0988 0.3145 8.5795 O 0 0 0 0 0 0 -1.0732 -0.4104 9.7969 C 0 0 0 0 0 0 -1.7114 0.3705 10.9264 C 0 0 0 0 0 0 -1.4289 1.7377 11.1077 C 0 0 0 0 0 0 -2.0384 2.4154 12.1768 C 0 0 0 0 0 0 -2.8785 1.8171 13.0422 N 0 0 0 0 0 0 -3.1426 0.5082 12.8707 C 0 0 0 0 0 0 -2.5842 -0.2581 11.8332 C 0 0 0 0 0 0 -0.4069 3.1948 -0.6068 C 0 0 0 0 0 0 0.0476 4.3362 -0.5221 O 0 0 0 0 0 0 6.9689 8.5621 -1.0629 H 0 0 0 0 0 0 8.4126 6.7497 -1.9768 H 0 0 0 0 0 0 7.7051 4.3834 -1.7879 H 0 0 0 0 0 0 4.1130 5.6265 0.2443 H 0 0 0 0 0 0 4.8157 7.9852 0.0455 H 0 0 0 0 0 0 3.3037 3.7736 -0.7749 H 0 0 0 0 0 0 3.5261 -1.1041 -0.3705 H 0 0 0 0 0 0 5.4049 -2.6698 -0.2093 H 0 0 0 0 0 0 7.7479 -1.8261 -0.2215 H 0 0 0 0 0 0 8.1732 0.6204 -0.3957 H 0 0 0 0 0 0 2.0045 2.7631 0.7516 H 0 0 0 0 0 0 0.0411 3.2627 2.0855 H 0 0 0 0 0 0 -1.4750 2.4816 1.7313 H 0 0 0 0 0 0 -0.5009 0.2587 2.3493 H 0 0 0 0 0 0 1.0175 1.0264 2.7356 H 0 0 0 0 0 0 -0.1170 2.4025 4.4944 H 0 0 0 0 0 0 -1.6403 1.6295 4.1148 H 0 0 0 0 0 0 -0.6733 -0.6019 4.7634 H 0 0 0 0 0 0 0.8545 0.1708 5.1434 H 0 0 0 0 0 0 -1.1711 1.5066 6.6436 H 0 0 0 0 0 0 -1.5968 -1.3592 9.6695 H 0 0 0 0 0 0 -0.0422 -0.6411 10.0694 H 0 0 0 0 0 0 -0.7608 2.2620 10.4403 H 0 0 0 0 0 0 -1.8452 3.4651 12.3421 H 0 0 0 0 0 0 -3.8182 0.0572 13.5825 H 0 0 0 0 0 0 -2.8290 -1.3062 11.7423 H 0 0 0 0 0 0 -1.1710 2.9006 -1.3263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 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 45 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 15 1 0 0 0 14 48 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 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 37 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 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 M END > ZINC03828833 > 20_S_19_37_22_21 > -104.11 > 9.62014e-05 > 1 > 20_S_19_37_22_21 $$$$ ZINC03837502 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.8788 5.1409 3.6237 C 0 0 0 0 0 0 5.5026 5.4312 3.0142 C 0 0 0 0 0 0 5.4104 5.0067 1.5410 C 0 0 0 0 0 0 4.0306 5.2912 0.9289 C 0 0 0 0 0 0 3.9317 4.8486 -0.4973 C 0 0 0 0 0 0 4.2760 5.6455 -1.5018 N 0 0 0 0 0 0 4.1089 4.8631 -2.6381 C 0 0 0 0 0 0 3.6534 3.6141 -2.2836 C 0 0 0 0 0 0 3.5601 3.6075 -0.8863 N 0 0 0 0 0 0 3.1849 2.4867 -0.0216 C 0 0 0 0 0 0 1.7971 2.6517 0.5826 C 0 0 0 0 0 0 1.6346 2.8173 1.9736 C 0 0 0 0 0 0 0.3548 3.0212 2.5241 C 0 0 0 0 0 0 -0.8029 3.0234 1.7123 C 0 0 0 0 0 0 -0.6257 2.8014 0.3241 C 0 0 0 0 0 0 0.6544 2.6295 -0.2390 C 0 0 0 0 0 0 -2.1568 3.3003 2.2619 C 0 0 0 0 0 0 -3.0163 4.1267 1.4937 C 0 0 0 0 0 0 -4.3121 4.4611 1.9258 C 0 0 0 0 0 0 -4.7798 3.9755 3.1556 C 0 0 0 0 0 0 -3.9410 3.1638 3.9380 C 0 0 0 0 0 0 -2.6375 2.8154 3.5178 C 0 0 0 0 0 0 -1.8658 1.9606 4.4417 C 0 0 0 0 0 0 -1.6103 0.6701 4.1973 N 0 5 0 0 0 0 -0.9797 0.2834 5.3181 N 0 0 0 0 0 0 -0.9058 1.3101 6.1823 N 0 0 0 0 0 0 -1.4869 2.3965 5.6518 N 0 0 0 0 0 0 3.3875 2.4617 -3.1044 C 0 0 0 0 0 0 3.8230 2.1202 -4.3376 C 0 0 0 0 0 0 4.7954 2.9411 -5.1802 C 0 0 0 0 0 0 6.1627 3.0664 -4.5766 C 0 0 0 0 0 0 6.8149 2.1461 -3.7967 C 0 0 0 0 0 0 8.1030 2.5823 -3.3707 C 0 0 0 0 0 0 8.4203 3.8308 -3.8386 C 0 0 0 0 0 0 7.1365 4.4943 -4.8135 S 0 0 0 0 0 0 3.3385 0.8050 -5.0192 C 0 0 0 0 0 0 3.6703 -0.2576 -4.4502 O 0 0 0 0 0 0 6.9140 5.4506 4.6684 H 0 0 0 0 0 0 7.1080 4.0754 3.5857 H 0 0 0 0 0 0 7.6667 5.6732 3.0902 H 0 0 0 0 0 0 5.2845 6.4962 3.1024 H 0 0 0 0 0 0 4.7362 4.9116 3.5918 H 0 0 0 0 0 0 5.6316 3.9426 1.4544 H 0 0 0 0 0 0 6.1710 5.5248 0.9550 H 0 0 0 0 0 0 3.8310 6.3625 0.9611 H 0 0 0 0 0 0 3.2413 4.8323 1.5164 H 0 0 0 0 0 0 4.3281 5.2639 -3.6151 H 0 0 0 0 0 0 3.2311 1.5495 -0.5745 H 0 0 0 0 0 0 3.9291 2.3954 0.7687 H 0 0 0 0 0 0 2.4891 2.8073 2.6335 H 0 0 0 0 0 0 0.2693 3.1718 3.5909 H 0 0 0 0 0 0 -1.4831 2.7694 -0.3305 H 0 0 0 0 0 0 0.7576 2.4816 -1.3048 H 0 0 0 0 0 0 -2.6703 4.5271 0.5529 H 0 0 0 0 0 0 -4.9400 5.0922 1.3151 H 0 0 0 0 0 0 -5.7706 4.2231 3.5046 H 0 0 0 0 0 0 -4.2832 2.7860 4.8906 H 0 0 0 0 0 0 2.6992 1.7489 -2.6749 H 0 0 0 0 0 0 4.3573 3.9193 -5.3668 H 0 0 0 0 0 0 4.8918 2.4829 -6.1659 H 0 0 0 0 0 0 6.3950 1.1880 -3.5191 H 0 0 0 0 0 0 8.7325 1.9705 -2.7422 H 0 0 0 0 0 0 9.3160 4.4053 -3.6669 H 0 0 0 0 0 0 2.6955 0.9422 -6.0830 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 7 47 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 M CHG 2 24 -1 64 -1 M END > ZINC03837502 > 57.6506 > 9.48395e-05 > 1 $$$$ ZINC03838199 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 4.7917 -0.7666 -3.9842 C 0 0 0 0 0 0 4.7546 -1.9720 -3.0207 C 0 0 0 0 0 0 6.0429 -1.9714 -2.1798 C 0 0 0 0 0 0 4.6616 -3.3109 -3.7832 C 0 0 0 0 0 0 3.7078 -1.8417 -2.0485 O 0 0 0 0 0 0 2.3876 -1.7968 -2.3443 C 0 0 0 0 0 0 1.9125 -1.8628 -3.4759 O 0 0 0 0 0 0 1.7044 -1.6694 -1.1466 N 0 0 0 0 0 0 0.3057 -1.5903 -0.9140 C 0 0 0 0 0 0 -0.1227 -1.6160 0.4301 C 0 0 0 0 0 0 -1.4912 -1.5365 0.7493 C 0 0 0 0 0 0 -2.4529 -1.4262 -0.2787 C 0 0 0 0 0 0 -2.0302 -1.3952 -1.6257 C 0 0 0 0 0 0 -0.6610 -1.4749 -1.9419 C 0 0 0 0 0 0 -3.8411 -1.3459 0.0410 N 0 0 0 0 0 0 -4.3642 -0.1089 0.2323 C 0 0 0 0 0 0 -3.7052 0.9321 0.1497 O 0 0 0 0 0 0 -5.8189 -0.0273 0.5751 C 0 0 0 0 0 0 -6.4304 1.2229 0.8215 C 0 0 0 0 0 0 -7.7946 1.2921 1.1542 C 0 0 0 0 0 0 -8.5475 0.1092 1.2430 C 0 0 0 0 0 0 -7.9400 -1.1358 0.9940 C 0 0 0 0 0 0 -6.5655 -1.2199 0.6522 C 0 0 0 0 0 0 -5.8926 -2.4618 0.3940 N 0 0 0 0 0 0 -4.5496 -2.5125 0.1202 C 0 0 0 0 0 0 -3.9889 -3.6001 -0.0501 O 0 0 0 0 0 0 -6.6466 -3.7411 0.3801 C 0 0 0 0 0 0 -6.4956 -4.5682 1.6879 C 0 0 2 0 0 0 -5.4238 -4.6184 1.8835 H 0 0 0 0 0 0 -6.9265 -6.0404 1.4819 C 0 0 0 0 0 0 -6.6575 -6.9198 2.6917 C 0 0 0 0 0 0 -5.3339 -7.2814 3.0200 C 0 0 0 0 0 0 -5.0788 -8.0870 4.1467 C 0 0 0 0 0 0 -6.1459 -8.5350 4.9491 C 0 0 0 0 0 0 -7.4687 -8.1795 4.6224 C 0 0 0 0 0 0 -7.7245 -7.3766 3.4944 C 0 0 0 0 0 0 -7.0985 -3.8972 2.9528 C 0 0 0 0 0 0 -8.5164 -4.1340 3.2065 N 0 0 0 0 0 0 -9.5816 -4.2038 2.3100 C 0 0 0 0 0 0 -10.7196 -4.4102 3.0550 C 0 0 0 0 0 0 -10.3881 -4.4531 4.4040 N 0 0 0 0 0 0 -9.0741 -4.2765 4.4183 C 0 0 0 0 0 0 4.8333 0.1765 -3.4385 H 0 0 0 0 0 0 5.6653 -0.8097 -4.6351 H 0 0 0 0 0 0 3.9158 -0.7321 -4.6324 H 0 0 0 0 0 0 6.0537 -2.7989 -1.4694 H 0 0 0 0 0 0 6.9295 -2.0662 -2.8076 H 0 0 0 0 0 0 6.1431 -1.0483 -1.6076 H 0 0 0 0 0 0 3.7814 -3.3576 -4.4248 H 0 0 0 0 0 0 5.5297 -3.4589 -4.4259 H 0 0 0 0 0 0 4.6120 -4.1561 -3.0962 H 0 0 0 0 0 0 2.3089 -1.6583 -0.3419 H 0 0 0 0 0 0 0.5964 -1.6999 1.2314 H 0 0 0 0 0 0 -1.7970 -1.5608 1.7848 H 0 0 0 0 0 0 -2.7513 -1.3091 -2.4252 H 0 0 0 0 0 0 -0.3826 -1.4410 -2.9837 H 0 0 0 0 0 0 -5.8510 2.1342 0.7582 H 0 0 0 0 0 0 -8.2598 2.2491 1.3451 H 0 0 0 0 0 0 -9.5946 0.1548 1.5069 H 0 0 0 0 0 0 -8.5637 -2.0065 1.0927 H 0 0 0 0 0 0 -7.6877 -3.6018 0.1095 H 0 0 0 0 0 0 -6.2834 -4.3459 -0.4540 H 0 0 0 0 0 0 -7.9791 -6.1071 1.2085 H 0 0 0 0 0 0 -6.3800 -6.4668 0.6395 H 0 0 0 0 0 0 -4.5100 -6.9410 2.4087 H 0 0 0 0 0 0 -4.0639 -8.3619 4.3948 H 0 0 0 0 0 0 -5.9505 -9.1528 5.8137 H 0 0 0 0 0 0 -8.2892 -8.5217 5.2365 H 0 0 0 0 0 0 -8.7436 -7.1053 3.2560 H 0 0 0 0 0 0 -6.5561 -4.2801 3.8192 H 0 0 0 0 0 0 -6.9189 -2.8236 2.9619 H 0 0 0 0 0 0 -9.4682 -4.1218 1.2421 H 0 0 0 0 0 0 -11.7431 -4.5262 2.7276 H 0 0 0 0 0 0 -8.5024 -4.2549 5.3352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 4 51 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 52 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 54 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 55 1 0 0 0 14 56 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 37 71 1 0 0 0 38 42 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 40 73 1 0 0 0 41 42 2 0 0 0 42 74 1 0 0 0 M END > ZINC03838199 > 28_R_27_37_30_29 > 37.8598 > 9.11974e-05 > 1 > 28_R_27_37_30_29 $$$$ ZINC03838199 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 4.5873 -1.0354 -3.7825 C 0 0 0 0 0 0 4.5597 -2.0857 -2.6517 C 0 0 0 0 0 0 5.8168 -1.9084 -1.7827 C 0 0 0 0 0 0 4.5418 -3.5251 -3.2090 C 0 0 0 0 0 0 3.4746 -1.8564 -1.7412 O 0 0 0 0 0 0 2.1659 -1.9058 -2.0809 C 0 0 0 0 0 0 1.7305 -2.1627 -3.2011 O 0 0 0 0 0 0 1.4336 -1.6274 -0.9389 N 0 0 0 0 0 0 0.0244 -1.5677 -0.7826 C 0 0 0 0 0 0 -0.4840 -1.5995 0.5327 C 0 0 0 0 0 0 -1.8704 -1.5332 0.7674 C 0 0 0 0 0 0 -2.7705 -1.4224 -0.3168 C 0 0 0 0 0 0 -2.2636 -1.3769 -1.6346 C 0 0 0 0 0 0 -0.8775 -1.4477 -1.8663 C 0 0 0 0 0 0 -4.1786 -1.3537 -0.0882 N 0 0 0 0 0 0 -4.6880 -0.1816 0.3741 C 0 0 0 0 0 0 -4.0024 0.7669 0.7618 O 0 0 0 0 0 0 -6.1821 -0.0652 0.3971 C 0 0 0 0 0 0 -6.8110 1.1841 0.5905 C 0 0 0 0 0 0 -8.2134 1.2825 0.5466 C 0 0 0 0 0 0 -8.9853 0.1351 0.2917 C 0 0 0 0 0 0 -8.3602 -1.1135 0.1086 C 0 0 0 0 0 0 -6.9480 -1.2288 0.1917 C 0 0 0 0 0 0 -6.2425 -2.4685 0.0607 N 0 0 0 0 0 0 -4.9267 -2.4754 -0.3212 C 0 0 0 0 0 0 -4.4321 -3.4936 -0.8089 O 0 0 0 0 0 0 -6.9578 -3.7615 0.1960 C 0 0 0 0 0 0 -6.3595 -4.7383 1.2502 C 0 0 2 0 0 0 -5.3631 -5.0219 0.9103 H 0 0 0 0 0 0 -7.1751 -6.0591 1.2447 C 0 0 0 0 0 0 -6.8547 -7.0472 2.3574 C 0 0 0 0 0 0 -5.5178 -7.3684 2.6795 C 0 0 0 0 0 0 -5.2374 -8.2718 3.7223 C 0 0 0 0 0 0 -6.2902 -8.8745 4.4364 C 0 0 0 0 0 0 -7.6254 -8.5830 4.0991 C 0 0 0 0 0 0 -7.9071 -7.6764 3.0589 C 0 0 0 0 0 0 -6.1384 -4.0942 2.6498 C 0 0 0 0 0 0 -7.3543 -3.9124 3.4550 N 0 0 0 0 0 0 -8.2811 -2.9044 3.3592 C 0 0 0 0 0 0 -9.2222 -3.1401 4.3299 C 0 0 0 0 0 0 -7.6811 -4.7364 4.4619 C 0 0 0 0 0 0 4.5770 -0.0210 -3.3828 H 0 0 0 0 0 0 5.4843 -1.1390 -4.3936 H 0 0 0 0 0 0 3.7345 -1.1325 -4.4545 H 0 0 0 0 0 0 5.8334 -2.6209 -0.9572 H 0 0 0 0 0 0 6.7276 -2.0583 -2.3635 H 0 0 0 0 0 0 5.8641 -0.9075 -1.3519 H 0 0 0 0 0 0 3.6872 -3.7020 -3.8623 H 0 0 0 0 0 0 5.4367 -3.7298 -3.7972 H 0 0 0 0 0 0 4.5000 -4.2615 -2.4061 H 0 0 0 0 0 0 2.0041 -1.4961 -0.1197 H 0 0 0 0 0 0 0.1887 -1.6778 1.3742 H 0 0 0 0 0 0 -2.2336 -1.5563 1.7838 H 0 0 0 0 0 0 -2.9314 -1.2911 -2.4795 H 0 0 0 0 0 0 -0.5308 -1.4001 -2.8876 H 0 0 0 0 0 0 -6.2160 2.0741 0.7505 H 0 0 0 0 0 0 -8.6923 2.2438 0.6764 H 0 0 0 0 0 0 -10.0606 0.2203 0.2161 H 0 0 0 0 0 0 -8.9985 -1.9498 -0.1293 H 0 0 0 0 0 0 -8.0028 -3.6317 0.4560 H 0 0 0 0 0 0 -6.9673 -4.2449 -0.7840 H 0 0 0 0 0 0 -8.2399 -5.8272 1.2916 H 0 0 0 0 0 0 -7.0297 -6.5717 0.2918 H 0 0 0 0 0 0 -4.6968 -6.9344 2.1255 H 0 0 0 0 0 0 -4.2124 -8.5206 3.9614 H 0 0 0 0 0 0 -6.0718 -9.5843 5.2226 H 0 0 0 0 0 0 -8.4315 -9.0761 4.6247 H 0 0 0 0 0 0 -8.9372 -7.4812 2.7950 H 0 0 0 0 0 0 -5.4424 -4.7000 3.2315 H 0 0 0 0 0 0 -5.6519 -3.1224 2.5645 H 0 0 0 0 0 0 -8.2047 -2.1072 2.6303 H 0 0 0 0 0 0 -10.1178 -2.5904 4.5963 H 0 0 0 0 0 0 -7.1308 -5.6123 4.7738 H 0 0 0 0 0 0 -8.8237 -4.2760 4.9874 N 0 3 0 0 0 0 -9.3158 -4.7056 5.7650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 4 50 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 51 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 14 55 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 37 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 41 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 71 1 0 0 0 40 72 1 0 0 0 40 74 1 0 0 0 41 73 1 0 0 0 41 74 2 0 0 0 74 75 1 0 0 0 M CHG 1 74 1 M END > ZINC03838199 > 28_R_27_37_30_29 > 68.421 > 7.30061e-05 > 1 > 28_R_27_37_30_29 $$$$ ZINC03839997 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 -5.6126 5.4669 0.0089 C 0 0 0 0 0 0 -4.4241 6.3218 0.4631 C 0 0 0 0 0 0 -3.1315 5.5059 0.6053 C 0 0 0 0 0 0 -1.9453 6.3755 1.0695 C 0 0 0 0 0 0 -0.5960 5.6622 1.1590 C 0 0 0 0 0 0 0.5987 6.3018 1.2564 C 0 0 0 0 0 0 1.8332 5.4842 1.3299 C 0 0 0 0 0 0 2.9471 5.9971 1.4279 O 0 0 0 0 0 0 1.7070 4.0866 1.2818 N 0 0 0 0 0 0 0.5239 3.5673 1.1964 C 0 0 0 0 0 0 -0.6581 4.2802 1.1334 N 0 0 0 0 0 0 -1.5702 3.8545 1.0845 H 0 0 0 0 0 0 0.3447 2.0630 1.1338 C 0 0 0 0 0 0 -0.1501 1.5769 -0.2389 C 0 0 0 0 0 0 -0.3703 0.0766 -0.2635 C 0 0 0 0 0 0 0.7106 -0.7899 -0.5262 C 0 0 0 0 0 0 0.5132 -2.1841 -0.5444 C 0 0 0 0 0 0 -0.7670 -2.7208 -0.2984 C 0 0 0 0 0 0 -0.9701 -4.1163 -0.3147 C 0 0 0 0 0 0 -2.2514 -4.6466 -0.0667 C 0 0 0 0 0 0 -3.3329 -3.7840 0.1984 C 0 0 0 0 0 0 -3.1355 -2.3894 0.2159 C 0 0 0 0 0 0 -1.8550 -1.8529 -0.0319 C 0 0 0 0 0 0 -1.6520 -0.4576 -0.0149 C 0 0 0 0 0 0 0.7238 7.8258 1.2821 C 0 0 0 0 0 0 0.2210 8.4589 2.5672 C 0 0 0 0 0 0 -0.9060 9.3046 2.5531 C 0 0 0 0 0 0 -1.3765 9.8783 3.7487 C 0 0 0 0 0 0 -0.7228 9.6452 4.9796 C 0 0 0 0 0 0 0.4169 8.8076 4.9754 C 0 0 0 0 0 0 0.8844 8.2156 3.7857 C 0 0 0 0 0 0 -1.2226 10.2267 6.2478 C 0 0 0 0 0 0 -1.3276 9.3724 7.3727 C 0 0 0 0 0 0 -1.8103 9.8366 8.6099 C 0 0 0 0 0 0 -2.2042 11.1773 8.7428 C 0 0 0 0 0 0 -2.1078 12.0386 7.6356 C 0 0 0 0 0 0 -1.6195 11.5897 6.3886 C 0 0 0 0 0 0 -1.5517 12.5824 5.2983 C 0 0 0 0 0 0 -2.1507 13.9954 3.8799 N 0 0 0 0 0 0 -0.8079 13.9330 3.8893 N 0 0 0 0 0 0 -0.3956 13.0412 4.8042 N 0 0 0 0 0 0 -6.5128 6.0756 -0.0827 H 0 0 0 0 0 0 -5.4228 5.0088 -0.9621 H 0 0 0 0 0 0 -5.8237 4.6709 0.7234 H 0 0 0 0 0 0 -4.6648 6.7969 1.4158 H 0 0 0 0 0 0 -4.2711 7.1333 -0.2502 H 0 0 0 0 0 0 -2.8942 5.0434 -0.3541 H 0 0 0 0 0 0 -3.3058 4.7013 1.3206 H 0 0 0 0 0 0 -2.1661 6.8077 2.0470 H 0 0 0 0 0 0 -1.8475 7.2134 0.3790 H 0 0 0 0 0 0 -0.3534 1.7581 1.9143 H 0 0 0 0 0 0 1.2929 1.5789 1.3738 H 0 0 0 0 0 0 0.5751 1.8436 -1.0096 H 0 0 0 0 0 0 -1.0803 2.0749 -0.5148 H 0 0 0 0 0 0 1.6962 -0.3870 -0.7114 H 0 0 0 0 0 0 1.3494 -2.8373 -0.7460 H 0 0 0 0 0 0 -0.1455 -4.7840 -0.5164 H 0 0 0 0 0 0 -2.4039 -5.7159 -0.0793 H 0 0 0 0 0 0 -4.3150 -4.1917 0.3891 H 0 0 0 0 0 0 -3.9700 -1.7349 0.4206 H 0 0 0 0 0 0 -2.4808 0.2036 0.1909 H 0 0 0 0 0 0 1.7555 8.1454 1.1333 H 0 0 0 0 0 0 0.1829 8.2398 0.4316 H 0 0 0 0 0 0 -1.4203 9.5284 1.6305 H 0 0 0 0 0 0 -2.2392 10.5295 3.7136 H 0 0 0 0 0 0 0.9477 8.6253 5.8974 H 0 0 0 0 0 0 1.7602 7.5843 3.8113 H 0 0 0 0 0 0 -1.0429 8.3354 7.2796 H 0 0 0 0 0 0 -1.8823 9.1636 9.4510 H 0 0 0 0 0 0 -2.5798 11.5496 9.6839 H 0 0 0 0 0 0 -2.4072 13.0733 7.7206 H 0 0 0 0 0 0 -2.6548 13.1472 4.7889 N 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 17 18 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 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 65 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 67 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 68 1 0 0 0 34 35 1 0 0 0 34 69 1 0 0 0 35 36 2 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 38 41 2 0 0 0 38 72 1 0 0 0 39 40 2 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 M CHG 1 72 -1 M END > ZINC03839997 > 29.2786 > 8.77483e-05 > 1 $$$$ ZINC03842217 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 1.7555 15.8551 -1.4468 C 0 0 0 0 0 0 1.5201 15.2893 -0.0420 C 0 0 0 0 0 0 1.2560 13.7758 -0.0554 C 0 0 0 0 0 0 1.0235 13.2059 1.3596 C 0 0 0 0 0 0 0.7596 11.6903 1.4170 C 0 0 0 0 0 0 0.7860 11.0004 0.3142 N 0 0 0 0 0 0 0.5442 9.6254 0.3764 C 0 0 0 0 0 0 0.5954 8.8640 -0.8082 C 0 0 0 0 0 0 0.3574 7.4764 -0.7720 C 0 0 0 0 0 0 0.0596 6.8367 0.4497 C 0 0 0 0 0 0 0.0168 7.5959 1.6372 C 0 0 0 0 0 0 0.2546 8.9874 1.6018 C 0 0 0 0 0 0 0.2059 9.8214 2.8504 C 0 0 0 0 0 0 -0.0932 9.2898 3.9221 O 0 0 0 0 0 0 0.4814 11.1465 2.7058 N 0 0 0 0 0 0 0.5006 12.0150 3.9076 C 0 0 0 0 0 0 1.8901 12.4357 4.3702 C 0 0 0 0 0 0 2.9630 11.5200 4.3908 C 0 0 0 0 0 0 4.2452 11.9396 4.7943 C 0 0 0 0 0 0 4.4851 13.2733 5.1928 C 0 0 0 0 0 0 3.3981 14.1751 5.1900 C 0 0 0 0 0 0 2.1131 13.7635 4.7883 C 0 0 0 0 0 0 5.8373 13.7354 5.5755 C 0 0 0 0 0 0 6.3470 14.8949 4.9434 C 0 0 0 0 0 0 7.6335 15.3852 5.2335 C 0 0 0 0 0 0 8.4383 14.7138 6.1681 C 0 0 0 0 0 0 7.9441 13.5617 6.8054 C 0 0 0 0 0 0 6.6525 13.0615 6.5298 C 0 0 0 0 0 0 6.2186 11.8584 7.2651 C 0 0 0 0 0 0 6.1788 9.8996 7.9896 N 0 0 0 0 0 0 5.2308 10.6144 8.6206 N 0 0 0 0 0 0 5.2452 11.8833 8.1832 N 0 0 0 0 0 0 -0.1769 5.3376 0.4997 C 0 0 0 0 0 0 -0.7304 4.8414 -0.7169 O 0 0 0 0 0 0 -0.9882 3.4918 -0.8119 C 0 0 0 0 0 0 -1.5318 2.9952 -2.0083 C 0 0 0 0 0 0 -1.7965 1.6198 -2.1147 C 0 0 0 0 0 0 -1.5069 0.7912 -1.0180 C 0 0 0 0 0 0 -0.9643 1.3778 0.1381 C 0 0 0 0 0 0 -0.7096 2.6956 0.2441 N 0 0 0 0 0 0 1.9421 16.9286 -1.4075 H 0 0 0 0 0 0 2.6185 15.3861 -1.9207 H 0 0 0 0 0 0 0.8899 15.6913 -2.0893 H 0 0 0 0 0 0 0.6772 15.8069 0.4177 H 0 0 0 0 0 0 2.3897 15.5036 0.5814 H 0 0 0 0 0 0 2.1046 13.2683 -0.5179 H 0 0 0 0 0 0 0.3891 13.5647 -0.6837 H 0 0 0 0 0 0 0.1816 13.7390 1.7986 H 0 0 0 0 0 0 1.9076 13.4328 1.9536 H 0 0 0 0 0 0 0.8229 9.3436 -1.7492 H 0 0 0 0 0 0 0.4063 6.9023 -1.6855 H 0 0 0 0 0 0 -0.1965 7.1121 2.5805 H 0 0 0 0 0 0 -0.1317 12.8885 3.7571 H 0 0 0 0 0 0 0.0397 11.5279 4.7685 H 0 0 0 0 0 0 2.8184 10.4856 4.1162 H 0 0 0 0 0 0 5.0536 11.2212 4.8212 H 0 0 0 0 0 0 3.5535 15.1934 5.5132 H 0 0 0 0 0 0 1.3031 14.4769 4.8037 H 0 0 0 0 0 0 5.7415 15.4087 4.2124 H 0 0 0 0 0 0 8.0024 16.2693 4.7357 H 0 0 0 0 0 0 9.4292 15.0742 6.3999 H 0 0 0 0 0 0 8.5491 13.0341 7.5287 H 0 0 0 0 0 0 -0.8498 5.1134 1.3294 H 0 0 0 0 0 0 0.7782 4.8515 0.7053 H 0 0 0 0 0 0 -1.7396 3.6666 -2.8278 H 0 0 0 0 0 0 -2.2141 1.2085 -3.0218 H 0 0 0 0 0 0 -1.6943 -0.2713 -1.0572 H 0 0 0 0 0 0 -0.7288 0.7726 1.0010 H 0 0 0 0 0 0 6.8403 10.6806 7.1223 N 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 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 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 52 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 53 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 69 1 0 0 0 30 31 2 0 0 0 30 69 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC03842217 > -2.57136 > 8.34811e-05 > 1 $$$$ ZINC03849561 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.2371 0.3985 -1.4243 C 0 0 0 0 0 0 0.1073 1.0608 -1.1767 C 0 0 0 0 0 0 0.2086 2.4653 -1.2766 C 0 0 0 0 0 0 1.4398 3.1090 -1.0536 C 0 0 0 0 0 0 2.5789 2.3509 -0.7293 C 0 0 0 0 0 0 2.4852 0.9501 -0.6277 C 0 0 0 0 0 0 1.2535 0.2930 -0.8476 C 0 0 0 0 0 0 1.1675 -1.2250 -0.7376 C 0 0 0 0 0 0 2.3907 -1.8260 -0.3278 O 0 0 0 0 0 0 2.4278 -3.1944 -0.1738 C 0 0 0 0 0 0 1.3434 -4.0620 -0.4541 C 0 0 0 0 0 0 1.4755 -5.4518 -0.2665 C 0 0 0 0 0 0 2.6814 -6.0019 0.2170 C 0 0 0 0 0 0 3.7645 -5.1391 0.4812 C 0 0 0 0 0 0 3.6358 -3.7501 0.2898 C 0 0 0 0 0 0 2.8447 -7.4547 0.4040 C 0 0 0 0 0 0 3.8171 -7.9579 -0.3741 O 0 0 0 0 0 0 2.0818 -8.2747 1.1694 C 0 0 0 0 0 0 3.7555 -8.9019 -0.3549 H 0 0 0 0 0 0 2.2634 -9.7740 1.3362 C 0 0 1 0 0 0 3.2518 -9.9514 1.7635 H 0 0 0 0 0 0 1.2584 -10.1613 2.3267 N 0 0 0 0 0 0 0.4895 -9.1489 2.7606 C 0 0 0 0 0 0 -0.4285 -9.2180 3.5795 O 0 0 0 0 0 0 0.9809 -7.8816 2.0622 C 0 0 0 0 0 0 0.5117 -6.7589 2.2544 O 0 0 0 0 0 0 1.1597 -11.5443 2.7987 C 0 0 0 0 0 0 2.0971 -11.7982 3.9903 C 0 0 0 0 0 0 1.9905 -13.2342 4.5233 C 0 0 0 0 0 0 2.9090 -13.4603 5.6206 N 0 0 0 0 0 0 4.2653 -13.7482 5.5297 C 0 0 0 0 0 0 4.7279 -13.8801 6.8193 C 0 0 0 0 0 0 3.6786 -13.6775 7.7112 N 0 0 0 0 0 0 2.6331 -13.4342 6.9324 C 0 0 0 0 0 0 2.1148 -10.5183 0.0418 C 0 0 0 0 0 0 1.0194 -10.5774 -0.7843 C 0 0 0 0 0 0 1.2326 -11.3854 -1.9385 C 0 0 0 0 0 0 2.4858 -11.9369 -1.9745 C 0 0 0 0 0 0 3.4301 -11.4782 -0.5867 S 0 0 0 0 0 0 -1.1648 -0.3272 -2.2345 H 0 0 0 0 0 0 -1.5817 -0.1141 -0.5259 H 0 0 0 0 0 0 -1.9963 1.1303 -1.7013 H 0 0 0 0 0 0 -0.6589 3.0594 -1.5250 H 0 0 0 0 0 0 1.5101 4.1843 -1.1314 H 0 0 0 0 0 0 3.5258 2.8419 -0.5578 H 0 0 0 0 0 0 3.3698 0.3824 -0.3782 H 0 0 0 0 0 0 0.3848 -1.4739 -0.0194 H 0 0 0 0 0 0 0.8766 -1.6176 -1.7130 H 0 0 0 0 0 0 0.3975 -3.6889 -0.8139 H 0 0 0 0 0 0 0.6378 -6.0962 -0.4868 H 0 0 0 0 0 0 4.7020 -5.5442 0.8326 H 0 0 0 0 0 0 4.4725 -3.1008 0.5011 H 0 0 0 0 0 0 0.1279 -11.7613 3.0832 H 0 0 0 0 0 0 1.3955 -12.2322 1.9860 H 0 0 0 0 0 0 3.1283 -11.5977 3.6961 H 0 0 0 0 0 0 1.8645 -11.0992 4.7957 H 0 0 0 0 0 0 0.9757 -13.4412 4.8669 H 0 0 0 0 0 0 2.2121 -13.9557 3.7359 H 0 0 0 0 0 0 4.7814 -13.8354 4.5852 H 0 0 0 0 0 0 5.7251 -14.1029 7.1717 H 0 0 0 0 0 0 1.6473 -13.2304 7.3257 H 0 0 0 0 0 0 0.0800 -10.0725 -0.6073 H 0 0 0 0 0 0 0.4694 -11.5312 -2.6904 H 0 0 0 0 0 0 2.9112 -12.5855 -2.7286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03849561 > 20_R_22_35_18_21 > 58.8669 > 0.000103765 > 1 > 20_R_22_35_18_21 $$$$ ZINC03849561 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.9296 0.3518 -1.8440 C 0 0 0 0 0 0 0.3533 0.9750 -1.3212 C 0 0 0 0 0 0 0.5663 2.3584 -1.5037 C 0 0 0 0 0 0 1.7440 2.9670 -1.0323 C 0 0 0 0 0 0 2.7177 2.1946 -0.3745 C 0 0 0 0 0 0 2.5121 0.8146 -0.1886 C 0 0 0 0 0 0 1.3324 0.1927 -0.6570 C 0 0 0 0 0 0 1.1237 -1.3030 -0.4508 C 0 0 0 0 0 0 2.1845 -1.9208 0.2700 O 0 0 0 0 0 0 2.1080 -3.2724 0.5222 C 0 0 0 0 0 0 1.0478 -4.1091 0.0969 C 0 0 0 0 0 0 1.0551 -5.4850 0.4010 C 0 0 0 0 0 0 2.1236 -6.0572 1.1321 C 0 0 0 0 0 0 3.1718 -5.2153 1.5662 C 0 0 0 0 0 0 3.1637 -3.8414 1.2585 C 0 0 0 0 0 0 2.1665 -7.5059 1.4900 C 0 0 0 0 0 0 2.9466 -7.9578 2.3349 O 0 0 0 0 0 0 1.2286 -8.4729 0.7457 C 0 0 1 0 0 0 0.9660 -8.0879 -0.2385 H 0 0 0 0 0 0 1.7932 -9.9145 0.6557 C 0 0 1 0 0 0 2.8792 -9.9163 0.7678 H 0 0 0 0 0 0 1.2189 -10.6114 1.8120 N 0 0 0 0 0 0 0.1747 -9.9840 2.3771 C 0 0 0 0 0 0 -0.4709 -10.3605 3.3575 O 0 0 0 0 0 0 0.0083 -8.6678 1.6267 C 0 0 0 0 0 0 -0.9468 -7.8928 1.7006 O 0 0 0 0 0 0 1.7966 -11.8634 2.2987 C 0 0 0 0 0 0 2.5868 -11.6397 3.6017 C 0 0 0 0 0 0 3.0763 -12.9482 4.2386 C 0 0 0 0 0 0 3.6435 -12.7160 5.5711 N 0 0 0 0 0 0 4.9703 -12.6444 5.9151 C 0 0 0 0 0 0 5.0129 -12.4017 7.2656 C 0 0 0 0 0 0 2.8774 -12.5261 6.6558 C 0 0 0 0 0 0 1.4578 -10.5831 -0.6494 C 0 0 0 0 0 0 2.2692 -10.6736 -1.7527 C 0 0 0 0 0 0 1.6575 -11.3469 -2.8501 C 0 0 0 0 0 0 0.3806 -11.7573 -2.5749 C 0 0 0 0 0 0 -0.0994 -11.3212 -0.9609 S 0 0 0 0 0 0 -0.7085 -0.4364 -2.5640 H 0 0 0 0 0 0 -1.5099 -0.0744 -1.0254 H 0 0 0 0 0 0 -1.5555 1.0912 -2.3444 H 0 0 0 0 0 0 -0.1733 2.9640 -2.0077 H 0 0 0 0 0 0 1.9001 4.0266 -1.1757 H 0 0 0 0 0 0 3.6229 2.6598 -0.0121 H 0 0 0 0 0 0 3.2708 0.2367 0.3183 H 0 0 0 0 0 0 0.1871 -1.4459 0.0900 H 0 0 0 0 0 0 1.0288 -1.7700 -1.4321 H 0 0 0 0 0 0 0.2104 -3.7179 -0.4607 H 0 0 0 0 0 0 0.2130 -6.0759 0.0721 H 0 0 0 0 0 0 3.9966 -5.6173 2.1379 H 0 0 0 0 0 0 3.9750 -3.2110 1.5929 H 0 0 0 0 0 0 0.9861 -12.5770 2.4603 H 0 0 0 0 0 0 2.4386 -12.2983 1.5309 H 0 0 0 0 0 0 3.4334 -10.9780 3.4091 H 0 0 0 0 0 0 1.9522 -11.1150 4.3174 H 0 0 0 0 0 0 2.2549 -13.6598 4.3423 H 0 0 0 0 0 0 3.8338 -13.4247 3.6142 H 0 0 0 0 0 0 5.7699 -12.7643 5.1928 H 0 0 0 0 0 0 5.8554 -12.2728 7.9355 H 0 0 0 0 0 0 1.7982 -12.5191 6.6827 H 0 0 0 0 0 0 3.2749 -10.2825 -1.8172 H 0 0 0 0 0 0 2.1668 -11.5001 -3.7917 H 0 0 0 0 0 0 -0.3100 -12.2814 -3.2226 H 0 0 0 0 0 0 3.7093 -12.3338 7.6886 N 0 3 0 0 0 0 3.4148 -12.1563 8.6445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03849561 > 18_R_25_16_20_19 > 20_R_22_34_18_21 > 67.3992 > 8.20317e-05 > 1 > 18_R_25_16_20_19 > 20_R_22_34_18_21 $$$$ ZINC03849561 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.4894 0.4706 -0.7006 C 0 0 0 0 0 0 -0.1164 1.1124 -0.8013 C 0 0 0 0 0 0 -0.0233 2.5158 -0.9222 C 0 0 0 0 0 0 1.2332 3.1415 -1.0189 C 0 0 0 0 0 0 2.4063 2.3664 -0.9953 C 0 0 0 0 0 0 2.3212 0.9665 -0.8748 C 0 0 0 0 0 0 1.0646 0.3272 -0.7763 C 0 0 0 0 0 0 0.9871 -1.1896 -0.6475 C 0 0 0 0 0 0 2.2657 -1.8140 -0.6183 O 0 0 0 0 0 0 2.3237 -3.1847 -0.4972 C 0 0 0 0 0 0 1.1906 -4.0309 -0.4127 C 0 0 0 0 0 0 1.3499 -5.4250 -0.2891 C 0 0 0 0 0 0 2.6373 -6.0002 -0.2342 C 0 0 0 0 0 0 3.7638 -5.1587 -0.3350 C 0 0 0 0 0 0 3.6060 -3.7654 -0.4609 C 0 0 0 0 0 0 2.8236 -7.4572 -0.1210 C 0 0 0 0 0 0 3.4584 -7.9712 -1.1869 O 0 0 0 0 0 0 2.3496 -8.2685 0.8567 C 0 0 0 0 0 0 3.3374 -8.9089 -1.1828 H 0 0 0 0 0 0 2.5531 -9.7726 0.9568 C 0 0 1 0 0 0 3.6248 -9.9655 1.0291 H 0 0 0 0 0 0 1.9334 -10.1465 2.2300 N 0 0 0 0 0 0 1.3516 -9.1232 2.8792 C 0 0 0 0 0 0 0.7436 -9.1908 3.9516 O 0 0 0 0 0 0 1.6240 -7.8585 2.0685 C 0 0 0 0 0 0 1.3065 -6.7263 2.4329 O 0 0 0 0 0 0 1.8893 -11.5415 2.6814 C 0 0 0 0 0 0 2.6732 -11.7603 3.9919 C 0 0 0 0 0 0 2.4043 -13.1369 4.6210 C 0 0 0 0 0 0 2.8862 -13.2052 6.0052 N 0 0 0 0 0 0 3.9949 -13.8629 6.4767 C 0 0 0 0 0 0 4.0368 -13.6403 7.8308 C 0 0 0 0 0 0 2.2508 -12.5942 7.0169 C 0 0 0 0 0 0 1.9718 -10.5154 -0.2111 C 0 0 0 0 0 0 2.6344 -11.3372 -1.0886 C 0 0 0 0 0 0 1.7873 -11.8757 -2.1004 C 0 0 0 0 0 0 0.4883 -11.4594 -1.9806 C 0 0 0 0 0 0 0.2761 -10.3955 -0.6205 S 0 0 0 0 0 0 -1.6465 -0.2298 -1.5210 H 0 0 0 0 0 0 -1.5932 -0.0662 0.2426 H 0 0 0 0 0 0 -2.2820 1.2179 -0.7463 H 0 0 0 0 0 0 -0.9165 3.1235 -0.9424 H 0 0 0 0 0 0 1.2969 4.2161 -1.1118 H 0 0 0 0 0 0 3.3723 2.8441 -1.0703 H 0 0 0 0 0 0 3.2322 0.3864 -0.8592 H 0 0 0 0 0 0 0.4467 -1.4267 0.2701 H 0 0 0 0 0 0 0.4142 -1.5734 -1.4929 H 0 0 0 0 0 0 0.1868 -3.6367 -0.4403 H 0 0 0 0 0 0 0.4735 -6.0527 -0.2291 H 0 0 0 0 0 0 4.7571 -5.5822 -0.3181 H 0 0 0 0 0 0 4.4773 -3.1313 -0.5333 H 0 0 0 0 0 0 0.8398 -11.8101 2.8180 H 0 0 0 0 0 0 2.2720 -12.2055 1.9050 H 0 0 0 0 0 0 3.7416 -11.6318 3.8117 H 0 0 0 0 0 0 2.3983 -10.9899 4.7123 H 0 0 0 0 0 0 1.3342 -13.3530 4.6354 H 0 0 0 0 0 0 2.8799 -13.9298 4.0414 H 0 0 0 0 0 0 4.6597 -14.4276 5.8328 H 0 0 0 0 0 0 4.7435 -13.9746 8.5820 H 0 0 0 0 0 0 1.3533 -11.9982 6.9411 H 0 0 0 0 0 0 3.6892 -11.5712 -1.0489 H 0 0 0 0 0 0 2.1551 -12.5371 -2.8731 H 0 0 0 0 0 0 -0.3563 -11.7055 -2.6114 H 0 0 0 0 0 0 2.9511 -12.8558 8.1288 N 0 3 0 0 0 0 2.7122 -12.5176 9.0566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03849561 > 20_R_22_34_18_21 > 92.781 > 6.33307e-05 > 1 > 20_R_22_34_18_21 $$$$ ZINC03849561 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.7842 0.3256 -2.0137 C 0 0 0 0 0 0 0.4550 0.9572 -1.4029 C 0 0 0 0 0 0 0.6798 2.3392 -1.5833 C 0 0 0 0 0 0 1.8178 2.9547 -1.0302 C 0 0 0 0 0 0 2.7394 2.1908 -0.2922 C 0 0 0 0 0 0 2.5216 0.8124 -0.1081 C 0 0 0 0 0 0 1.3817 0.1837 -0.6582 C 0 0 0 0 0 0 1.1595 -1.3103 -0.4529 C 0 0 0 0 0 0 2.1622 -1.9190 0.3532 O 0 0 0 0 0 0 2.0624 -3.2672 0.6172 C 0 0 0 0 0 0 1.0447 -4.1104 0.1088 C 0 0 0 0 0 0 1.0232 -5.4820 0.4307 C 0 0 0 0 0 0 2.0192 -6.0446 1.2647 C 0 0 0 0 0 0 3.0244 -5.1958 1.7801 C 0 0 0 0 0 0 3.0462 -3.8262 1.4541 C 0 0 0 0 0 0 2.0318 -7.4905 1.6433 C 0 0 0 0 0 0 2.7619 -7.9324 2.5336 O 0 0 0 0 0 0 1.1388 -8.4619 0.8526 C 0 0 1 0 0 0 0.9674 -8.0962 -0.1584 H 0 0 0 0 0 0 1.6707 -9.9179 0.8338 C 0 0 1 0 0 0 2.7334 -9.9522 1.0811 H 0 0 0 0 0 0 0.9425 -10.6026 1.9075 N 0 0 0 0 0 0 -0.1282 -9.9370 2.3686 C 0 0 0 0 0 0 -0.9192 -10.3043 3.2379 O 0 0 0 0 0 0 -0.1603 -8.6080 1.6232 C 0 0 0 0 0 0 -1.0903 -7.7981 1.5995 O 0 0 0 0 0 0 1.4002 -11.8996 2.4030 C 0 0 0 0 0 0 2.3286 -11.7349 3.6177 C 0 0 0 0 0 0 2.8295 -13.0817 4.1594 C 0 0 0 0 0 0 3.7049 -12.9051 5.3006 N 0 0 0 0 0 0 5.0089 -12.4249 5.2886 C 0 0 0 0 0 0 5.4466 -12.4382 6.5934 C 0 0 0 0 0 0 4.4353 -12.9245 7.4171 N 0 0 0 0 0 0 3.4343 -13.1788 6.5850 C 0 0 0 0 0 0 1.4821 -10.5760 -0.5059 C 0 0 0 0 0 0 2.4433 -10.7662 -1.4667 C 0 0 0 0 0 0 1.9487 -11.4043 -2.6414 C 0 0 0 0 0 0 0.6112 -11.6882 -2.5669 C 0 0 0 0 0 0 -0.0699 -11.1752 -1.0503 S 0 0 0 0 0 0 -0.5084 -0.4707 -2.7052 H 0 0 0 0 0 0 -1.4234 -0.0927 -1.2359 H 0 0 0 0 0 0 -1.3718 1.0577 -2.5682 H 0 0 0 0 0 0 -0.0205 2.9378 -2.1478 H 0 0 0 0 0 0 1.9834 4.0129 -1.1718 H 0 0 0 0 0 0 3.6139 2.6604 0.1340 H 0 0 0 0 0 0 3.2395 0.2404 0.4615 H 0 0 0 0 0 0 0.1843 -1.4502 0.0158 H 0 0 0 0 0 0 1.1411 -1.7873 -1.4338 H 0 0 0 0 0 0 0.2612 -3.7286 -0.5276 H 0 0 0 0 0 0 0.2148 -6.0779 0.0343 H 0 0 0 0 0 0 3.7918 -5.5912 2.4314 H 0 0 0 0 0 0 3.8245 -3.1928 1.8545 H 0 0 0 0 0 0 0.5369 -12.5131 2.6687 H 0 0 0 0 0 0 1.9170 -12.4318 1.6032 H 0 0 0 0 0 0 3.1811 -11.1099 3.3472 H 0 0 0 0 0 0 1.8014 -11.2036 4.4123 H 0 0 0 0 0 0 1.9877 -13.7095 4.4560 H 0 0 0 0 0 0 3.3767 -13.6273 3.3898 H 0 0 0 0 0 0 5.5087 -12.1178 4.3821 H 0 0 0 0 0 0 6.4027 -12.1397 6.9997 H 0 0 0 0 0 0 2.4850 -13.5730 6.9186 H 0 0 0 0 0 0 3.4797 -10.4742 -1.3706 H 0 0 0 0 0 0 2.5829 -11.6279 -3.4879 H 0 0 0 0 0 0 -0.0172 -12.1648 -3.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03849561 > 18_R_25_16_20_19 > 20_R_22_35_18_21 > 36.8068 > 5.46744e-05 > 1 > 18_R_25_16_20_19 > 20_R_22_35_18_21 $$$$ ZINC03849567 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.0603 -6.2769 -7.1337 C 0 0 0 0 0 0 -0.6930 -5.4463 -8.1585 C 0 0 0 0 0 0 -0.9962 -6.0160 -9.4140 C 0 0 0 0 0 0 -1.6932 -5.2730 -10.3846 C 0 0 0 0 0 0 -2.0922 -3.9538 -10.1049 C 0 0 0 0 0 0 -1.7929 -3.3792 -8.8552 C 0 0 0 0 0 0 -1.0917 -4.1153 -7.8735 C 0 0 0 0 0 0 -0.7775 -3.4815 -6.5232 C 0 0 0 0 0 0 -1.1831 -2.1202 -6.4367 O 0 0 0 0 0 0 -0.9320 -1.4360 -5.2677 C 0 0 0 0 0 0 -1.2930 -0.0752 -5.2365 C 0 0 0 0 0 0 -1.0701 0.7043 -4.0853 C 0 0 0 0 0 0 -0.4744 0.1367 -2.9407 C 0 0 0 0 0 0 -0.1291 -1.2311 -2.9603 C 0 0 0 0 0 0 -0.3472 -2.0113 -4.1126 C 0 0 0 0 0 0 -0.2690 0.9643 -1.7387 C 0 0 0 0 0 0 -1.4242 1.4492 -1.2548 O 0 0 0 0 0 0 0.8949 1.1707 -1.0732 C 0 0 0 0 0 0 -1.2627 1.7820 -0.3842 H 0 0 0 0 0 0 1.0778 2.0171 0.1761 C 0 0 2 0 0 0 0.8150 3.0464 -0.0736 H 0 0 0 0 0 0 2.5147 1.9680 0.4507 N 0 0 0 0 0 0 3.2194 1.2289 -0.4224 C 0 0 0 0 0 0 4.4364 1.0349 -0.4108 O 0 0 0 0 0 0 2.2320 0.6944 -1.4589 C 0 0 0 0 0 0 2.5522 0.0120 -2.4335 O 0 0 0 0 0 0 3.0983 2.7076 1.5722 C 0 0 0 0 0 0 3.5115 4.1275 1.1527 C 0 0 0 0 0 0 4.1583 4.9143 2.3024 C 0 0 0 0 0 0 4.5012 6.2626 1.8966 N 0 0 0 0 0 0 5.4921 6.6394 0.9982 C 0 0 0 0 0 0 5.4586 8.0135 0.9264 C 0 0 0 0 0 0 4.4641 8.4978 1.7720 N 0 0 0 0 0 0 3.9436 7.4070 2.3170 C 0 0 0 0 0 0 0.2480 1.5395 1.3329 C 0 0 0 0 0 0 -0.6329 2.2773 2.0834 C 0 0 0 0 0 0 -1.2691 1.5180 3.1081 C 0 0 0 0 0 0 -0.8628 0.2102 3.1278 C 0 0 0 0 0 0 0.3149 -0.1166 1.8890 S 0 0 0 0 0 0 -0.5157 -6.3657 -6.2124 H 0 0 0 0 0 0 0.2534 -7.2846 -7.5025 H 0 0 0 0 0 0 1.0215 -5.8178 -6.9018 H 0 0 0 0 0 0 -0.6955 -7.0285 -9.6416 H 0 0 0 0 0 0 -1.9217 -5.7151 -11.3435 H 0 0 0 0 0 0 -2.6277 -3.3807 -10.8476 H 0 0 0 0 0 0 -2.1069 -2.3649 -8.6560 H 0 0 0 0 0 0 0.2981 -3.5490 -6.3537 H 0 0 0 0 0 0 -1.2843 -4.0631 -5.7519 H 0 0 0 0 0 0 -1.7458 0.3742 -6.1079 H 0 0 0 0 0 0 -1.3595 1.7447 -4.0816 H 0 0 0 0 0 0 0.3166 -1.6881 -2.0894 H 0 0 0 0 0 0 -0.0550 -3.0491 -4.0819 H 0 0 0 0 0 0 2.3896 2.7531 2.3996 H 0 0 0 0 0 0 3.9657 2.1644 1.9532 H 0 0 0 0 0 0 4.2114 4.0711 0.3171 H 0 0 0 0 0 0 2.6397 4.6726 0.7881 H 0 0 0 0 0 0 3.4836 4.9657 3.1583 H 0 0 0 0 0 0 5.0676 4.4177 2.6441 H 0 0 0 0 0 0 6.1245 5.9232 0.4938 H 0 0 0 0 0 0 6.0689 8.6850 0.3390 H 0 0 0 0 0 0 3.1363 7.4435 3.0344 H 0 0 0 0 0 0 -0.8437 3.3279 1.9390 H 0 0 0 0 0 0 -1.9918 1.9515 3.7855 H 0 0 0 0 0 0 -1.1797 -0.5821 3.7927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03849567 > 20_S_22_35_18_21 > 59.5672 > 7.18748e-05 > 1 > 20_S_22_35_18_21 $$$$ ZINC03849567 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -0.7965 -6.1300 -6.9986 C 0 0 0 0 0 0 -1.1672 -5.1456 -8.0945 C 0 0 0 0 0 0 -1.5890 -5.6420 -9.3469 C 0 0 0 0 0 0 -1.9401 -4.7575 -10.3832 C 0 0 0 0 0 0 -1.8718 -3.3688 -10.1732 C 0 0 0 0 0 0 -1.4519 -2.8664 -8.9272 C 0 0 0 0 0 0 -1.0956 -3.7454 -7.8793 C 0 0 0 0 0 0 -0.6447 -3.1878 -6.5343 C 0 0 0 0 0 0 -0.5879 -1.7655 -6.5101 O 0 0 0 0 0 0 -0.1887 -1.1436 -5.3482 C 0 0 0 0 0 0 -0.1171 0.2616 -5.3728 C 0 0 0 0 0 0 0.2825 0.9849 -4.2329 C 0 0 0 0 0 0 0.6107 0.3155 -3.0328 C 0 0 0 0 0 0 0.5495 -1.0986 -3.0090 C 0 0 0 0 0 0 0.1524 -1.8204 -4.1522 C 0 0 0 0 0 0 1.0389 1.1212 -1.8510 C 0 0 0 0 0 0 1.3272 2.3200 -1.9352 O 0 0 0 0 0 0 1.0782 0.4377 -0.4722 C 0 0 2 0 0 0 0.3750 -0.3923 -0.4245 H 0 0 0 0 0 0 0.8623 1.4285 0.7008 C 0 0 2 0 0 0 0.3388 2.3252 0.3637 H 0 0 0 0 0 0 2.2159 1.8216 1.1083 N 0 0 0 0 0 0 3.1892 1.0158 0.6532 C 0 0 0 0 0 0 4.3992 1.1308 0.8550 O 0 0 0 0 0 0 2.5092 -0.0131 -0.2425 C 0 0 0 0 0 0 3.0117 -1.0420 -0.6976 O 0 0 0 0 0 0 2.4391 3.0278 1.9041 C 0 0 0 0 0 0 3.0186 4.1625 1.0387 C 0 0 0 0 0 0 3.3608 5.4211 1.8480 C 0 0 0 0 0 0 4.0874 6.3985 1.0304 N 0 0 0 0 0 0 5.4150 6.3549 0.6839 C 0 0 0 0 0 0 5.6554 7.4603 -0.0927 C 0 0 0 0 0 0 3.5094 7.4838 0.4952 C 0 0 0 0 0 0 0.0696 0.8227 1.8268 C 0 0 0 0 0 0 -1.2809 0.9511 2.0359 C 0 0 0 0 0 0 -1.7466 0.2351 3.1770 C 0 0 0 0 0 0 -0.7462 -0.4398 3.8237 C 0 0 0 0 0 0 0.7906 -0.2131 3.0410 S 0 0 0 0 0 0 -1.4214 -5.9786 -6.1183 H 0 0 0 0 0 0 -0.9322 -7.1607 -7.3277 H 0 0 0 0 0 0 0.2481 -6.0084 -6.7117 H 0 0 0 0 0 0 -1.6464 -6.7068 -9.5221 H 0 0 0 0 0 0 -2.2621 -5.1449 -11.3391 H 0 0 0 0 0 0 -2.1413 -2.6879 -10.9674 H 0 0 0 0 0 0 -1.4058 -1.7969 -8.7834 H 0 0 0 0 0 0 0.3427 -3.5935 -6.3096 H 0 0 0 0 0 0 -1.3419 -3.5383 -5.7719 H 0 0 0 0 0 0 -0.3696 0.7879 -6.2822 H 0 0 0 0 0 0 0.3309 2.0634 -4.2898 H 0 0 0 0 0 0 0.8189 -1.6629 -2.1285 H 0 0 0 0 0 0 0.1239 -2.8975 -4.0867 H 0 0 0 0 0 0 1.5031 3.3398 2.3699 H 0 0 0 0 0 0 3.1217 2.7838 2.7208 H 0 0 0 0 0 0 3.9241 3.8058 0.5444 H 0 0 0 0 0 0 2.3167 4.4104 0.2404 H 0 0 0 0 0 0 2.4589 5.8863 2.2499 H 0 0 0 0 0 0 3.9955 5.1680 2.6992 H 0 0 0 0 0 0 6.0752 5.5548 1.0025 H 0 0 0 0 0 0 6.5651 7.8031 -0.5728 H 0 0 0 0 0 0 2.4748 7.7731 0.5929 H 0 0 0 0 0 0 -1.9528 1.5272 1.4153 H 0 0 0 0 0 0 -2.7857 0.2358 3.4765 H 0 0 0 0 0 0 -0.8178 -1.0624 4.7061 H 0 0 0 0 0 0 4.4629 8.1323 -0.1883 N 0 3 0 0 0 0 4.3219 8.9939 -0.7075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03849567 > 18_S_25_16_20_19 > 20_S_22_34_18_21 > 67.9889 > 6.20841e-05 > 1 > 18_S_25_16_20_19 > 20_S_22_34_18_21 $$$$ ZINC03849567 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.4435 -6.1114 -7.2970 C 0 0 0 0 0 0 -0.4984 -5.3780 -8.2363 C 0 0 0 0 0 0 -0.8103 -5.9583 -9.4848 C 0 0 0 0 0 0 -1.6802 -5.3055 -10.3773 C 0 0 0 0 0 0 -2.2448 -4.0663 -10.0262 C 0 0 0 0 0 0 -1.9382 -3.4815 -8.7831 C 0 0 0 0 0 0 -1.0649 -4.1277 -7.8790 C 0 0 0 0 0 0 -0.7429 -3.4837 -6.5354 C 0 0 0 0 0 0 -1.3710 -2.2191 -6.3571 O 0 0 0 0 0 0 -1.1471 -1.5356 -5.1825 C 0 0 0 0 0 0 -1.7710 -0.2803 -5.0493 C 0 0 0 0 0 0 -1.5967 0.4922 -3.8853 C 0 0 0 0 0 0 -0.7852 0.0252 -2.8314 C 0 0 0 0 0 0 -0.1733 -1.2405 -2.9520 C 0 0 0 0 0 0 -0.3446 -2.0133 -4.1172 C 0 0 0 0 0 0 -0.6304 0.8411 -1.6143 C 0 0 0 0 0 0 -1.8025 1.0528 -0.9940 O 0 0 0 0 0 0 0.5297 1.2748 -1.0619 C 0 0 0 0 0 0 -1.6244 1.3541 -0.1157 H 0 0 0 0 0 0 0.6683 2.1178 0.1965 C 0 0 2 0 0 0 0.1536 3.0650 0.0275 H 0 0 0 0 0 0 2.1033 2.3896 0.3053 N 0 0 0 0 0 0 2.8462 1.8077 -0.6524 C 0 0 0 0 0 0 4.0742 1.8627 -0.7584 O 0 0 0 0 0 0 1.8846 1.1050 -1.6079 C 0 0 0 0 0 0 2.2325 0.5502 -2.6504 O 0 0 0 0 0 0 2.6536 3.1590 1.4268 C 0 0 0 0 0 0 3.3159 4.4750 0.9698 C 0 0 0 0 0 0 4.0683 5.1855 2.1065 C 0 0 0 0 0 0 4.9176 6.2714 1.6013 N 0 0 0 0 0 0 6.0369 6.1402 0.8164 C 0 0 0 0 0 0 6.5142 7.4074 0.5956 C 0 0 0 0 0 0 4.6997 7.5664 1.8743 C 0 0 0 0 0 0 0.1122 1.4374 1.4140 C 0 0 0 0 0 0 -0.8973 1.8843 2.2299 C 0 0 0 0 0 0 -1.1970 0.9851 3.2943 C 0 0 0 0 0 0 -0.4104 -0.1357 3.2781 C 0 0 0 0 0 0 0.7171 -0.1119 1.9533 S 0 0 0 0 0 0 -0.0501 -6.3258 -6.3489 H 0 0 0 0 0 0 0.7702 -7.0606 -7.7227 H 0 0 0 0 0 0 1.3326 -5.5119 -7.1009 H 0 0 0 0 0 0 -0.3842 -6.9103 -9.7671 H 0 0 0 0 0 0 -1.9149 -5.7558 -11.3310 H 0 0 0 0 0 0 -2.9138 -3.5634 -10.7092 H 0 0 0 0 0 0 -2.3813 -2.5297 -8.5290 H 0 0 0 0 0 0 0.3392 -3.3640 -6.4648 H 0 0 0 0 0 0 -1.0656 -4.1650 -5.7469 H 0 0 0 0 0 0 -2.3923 0.0906 -5.8512 H 0 0 0 0 0 0 -2.0919 1.4482 -3.8024 H 0 0 0 0 0 0 0.4402 -1.6239 -2.1506 H 0 0 0 0 0 0 0.1515 -2.9699 -4.1674 H 0 0 0 0 0 0 1.8732 3.3714 2.1587 H 0 0 0 0 0 0 3.3831 2.5267 1.9371 H 0 0 0 0 0 0 4.0209 4.2638 0.1654 H 0 0 0 0 0 0 2.5637 5.1404 0.5437 H 0 0 0 0 0 0 3.3715 5.5815 2.8473 H 0 0 0 0 0 0 4.7219 4.4835 2.6277 H 0 0 0 0 0 0 6.4016 5.1760 0.4760 H 0 0 0 0 0 0 7.3724 7.7510 0.0289 H 0 0 0 0 0 0 3.8978 7.9705 2.4720 H 0 0 0 0 0 0 -1.4344 2.8144 2.1056 H 0 0 0 0 0 0 -1.9710 1.1856 4.0226 H 0 0 0 0 0 0 -0.4280 -0.9784 3.9573 H 0 0 0 0 0 0 5.6692 8.2597 1.2605 N 0 3 0 0 0 0 5.7662 9.2707 1.2850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03849567 > 20_S_22_34_18_21 > 93.6056 > 4.83479e-05 > 1 > 20_S_22_34_18_21 $$$$ ZINC03849567 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.0094 -6.1444 -6.9479 C 0 0 0 0 0 0 -1.2952 -5.1631 -8.0716 C 0 0 0 0 0 0 -1.7324 -5.6581 -9.3193 C 0 0 0 0 0 0 -2.0055 -4.7755 -10.3805 C 0 0 0 0 0 0 -1.8430 -3.3904 -10.2002 C 0 0 0 0 0 0 -1.4073 -2.8897 -8.9590 C 0 0 0 0 0 0 -1.1290 -3.7668 -7.8863 C 0 0 0 0 0 0 -0.6599 -3.2106 -6.5468 C 0 0 0 0 0 0 -0.5062 -1.7957 -6.5519 O 0 0 0 0 0 0 -0.0777 -1.1783 -5.3976 C 0 0 0 0 0 0 0.1032 0.2163 -5.4514 C 0 0 0 0 0 0 0.5401 0.9325 -4.3206 C 0 0 0 0 0 0 0.7964 0.2681 -3.1003 C 0 0 0 0 0 0 0.6251 -1.1360 -3.0472 C 0 0 0 0 0 0 0.1915 -1.8513 -4.1811 C 0 0 0 0 0 0 1.2661 1.0675 -1.9283 C 0 0 0 0 0 0 1.6367 2.2389 -2.0347 O 0 0 0 0 0 0 1.2336 0.4130 -0.5368 C 0 0 2 0 0 0 0.4693 -0.3607 -0.4887 H 0 0 0 0 0 0 1.0698 1.4289 0.6227 C 0 0 2 0 0 0 0.6703 2.3780 0.2601 H 0 0 0 0 0 0 2.4321 1.6765 1.1073 N 0 0 0 0 0 0 3.3485 0.7983 0.6703 C 0 0 0 0 0 0 4.5479 0.7690 0.9478 O 0 0 0 0 0 0 2.6180 -0.1496 -0.2735 C 0 0 0 0 0 0 3.0436 -1.2170 -0.7217 O 0 0 0 0 0 0 2.7120 2.8124 1.9842 C 0 0 0 0 0 0 3.1323 4.0500 1.1744 C 0 0 0 0 0 0 3.4509 5.2565 2.0698 C 0 0 0 0 0 0 3.8114 6.4226 1.2880 N 0 0 0 0 0 0 4.9462 6.5860 0.5027 C 0 0 0 0 0 0 4.8724 7.8483 -0.0408 C 0 0 0 0 0 0 3.7116 8.4770 0.4018 N 0 0 0 0 0 0 3.1354 7.5759 1.1856 C 0 0 0 0 0 0 0.1544 0.9188 1.7020 C 0 0 0 0 0 0 -1.1545 1.2788 1.9027 C 0 0 0 0 0 0 -1.7635 0.6037 3.0005 C 0 0 0 0 0 0 -0.9130 -0.2710 3.6224 C 0 0 0 0 0 0 0.6557 -0.2847 2.8700 S 0 0 0 0 0 0 -1.6352 -5.9294 -6.0815 H 0 0 0 0 0 0 -1.2103 -7.1710 -7.2554 H 0 0 0 0 0 0 0.0367 -6.0869 -6.6464 H 0 0 0 0 0 0 -1.8612 -6.7200 -9.4713 H 0 0 0 0 0 0 -2.3394 -5.1612 -11.3329 H 0 0 0 0 0 0 -2.0517 -2.7101 -11.0131 H 0 0 0 0 0 0 -1.2876 -1.8229 -8.8375 H 0 0 0 0 0 0 0.2943 -3.6772 -6.2977 H 0 0 0 0 0 0 -1.3903 -3.4952 -5.7881 H 0 0 0 0 0 0 -0.0918 0.7415 -6.3753 H 0 0 0 0 0 0 0.6751 2.0027 -4.3984 H 0 0 0 0 0 0 0.8369 -1.6977 -2.1498 H 0 0 0 0 0 0 0.0794 -2.9209 -4.0913 H 0 0 0 0 0 0 1.8279 3.0358 2.5828 H 0 0 0 0 0 0 3.4980 2.5410 2.6920 H 0 0 0 0 0 0 4.0077 3.8083 0.5690 H 0 0 0 0 0 0 2.3410 4.3182 0.4723 H 0 0 0 0 0 0 2.5922 5.5046 2.6954 H 0 0 0 0 0 0 4.2785 5.0271 2.7425 H 0 0 0 0 0 0 5.6940 5.8143 0.3922 H 0 0 0 0 0 0 5.5600 8.3494 -0.7074 H 0 0 0 0 0 0 2.2002 7.7606 1.6946 H 0 0 0 0 0 0 -1.6957 1.9999 1.3064 H 0 0 0 0 0 0 -2.7901 0.7805 3.2897 H 0 0 0 0 0 0 -1.1091 -0.9089 4.4736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03849567 > 18_S_25_16_20_19 > 20_S_22_35_18_21 > 36.6218 > 6.70994e-05 > 1 > 18_S_25_16_20_19 > 20_S_22_35_18_21 $$$$ ZINC03849582 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.4654 -1.7117 2.3716 C 0 0 0 0 0 0 0.6732 -0.5101 1.4650 C 0 0 0 0 0 0 1.8614 0.2417 1.5920 C 0 0 0 0 0 0 2.0985 1.3790 0.7960 C 0 0 0 0 0 0 1.1194 1.7608 -0.1519 C 0 0 0 0 0 0 -0.0638 1.0118 -0.2901 C 0 0 0 0 0 0 -0.3027 -0.1255 0.5093 C 0 0 0 0 0 0 -1.5654 -0.8542 0.3229 C 0 0 0 0 0 0 -2.9004 -0.3485 0.3852 C 0 0 0 0 0 0 -3.6645 -1.4484 0.1015 C 0 0 0 0 0 0 -2.8236 -2.5221 -0.1111 N 0 0 0 0 0 0 -1.5348 -2.1473 0.0329 N 0 0 0 0 0 0 -3.1615 -3.8648 -0.4290 C 0 0 0 0 0 0 -4.4477 -4.1855 -0.9225 C 0 0 0 0 0 0 -4.7821 -5.5187 -1.2325 C 0 0 0 0 0 0 -3.8348 -6.5445 -1.0536 C 0 0 0 0 0 0 -2.5506 -6.2356 -0.5671 C 0 0 0 0 0 0 -2.2156 -4.9027 -0.2575 C 0 0 0 0 0 0 -3.2979 1.0082 0.6757 C 0 0 0 0 0 0 -4.5361 1.5504 0.6962 C 0 0 0 0 0 0 -4.7867 2.9530 1.0053 C 0 0 0 0 0 0 -3.9097 3.7409 1.3702 O 0 0 0 0 0 0 -6.0934 3.2705 0.8781 N 0 0 0 0 0 0 -6.9687 2.2565 0.6527 C 0 0 0 0 0 0 -8.6433 2.2411 0.6706 S 0 0 0 0 0 0 -6.0834 0.7903 0.3887 S 0 0 0 0 0 0 -6.5399 4.6678 1.0357 C 0 0 0 0 0 0 -6.5793 5.3539 -0.3302 C 0 0 0 0 0 0 -6.3281 4.6552 -1.3399 O 0 0 0 0 0 0 3.2851 2.0491 1.0023 O 0 0 0 0 0 0 3.5168 3.2420 0.2687 C 0 0 0 0 0 0 4.8371 3.8550 0.6821 C 0 0 0 0 0 0 5.8687 4.0792 -0.1469 C 0 0 0 0 0 0 0.5760 -2.6351 1.8026 H 0 0 0 0 0 0 1.1881 -1.7266 3.1873 H 0 0 0 0 0 0 -0.5325 -1.6960 2.8107 H 0 0 0 0 0 0 2.6079 -0.0473 2.3167 H 0 0 0 0 0 0 1.2459 2.6241 -0.7866 H 0 0 0 0 0 0 -0.8017 1.3163 -1.0188 H 0 0 0 0 0 0 -4.7337 -1.5619 0.0386 H 0 0 0 0 0 0 -5.1879 -3.4164 -1.0812 H 0 0 0 0 0 0 -5.7662 -5.7526 -1.6120 H 0 0 0 0 0 0 -4.0914 -7.5663 -1.2932 H 0 0 0 0 0 0 -1.8190 -7.0186 -0.4318 H 0 0 0 0 0 0 -1.2263 -4.6780 0.1146 H 0 0 0 0 0 0 -2.4948 1.6948 0.9107 H 0 0 0 0 0 0 -7.5207 4.7550 1.5005 H 0 0 0 0 0 0 -5.8678 5.2392 1.6761 H 0 0 0 0 0 0 3.5308 3.0320 -0.8022 H 0 0 0 0 0 0 2.7269 3.9688 0.4648 H 0 0 0 0 0 0 4.9244 4.1193 1.7261 H 0 0 0 0 0 0 6.7858 4.5209 0.2140 H 0 0 0 0 0 0 5.8122 3.8240 -1.1953 H 0 0 0 0 0 0 -6.8716 6.5661 -0.3361 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 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 19 1 0 0 0 10 11 1 0 0 0 10 40 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 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 2 0 0 0 19 46 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 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03849582 > -22.9539 > 0.000104825 > 1 $$$$ ZINC03849648 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.2790 1.3247 0.9799 C 0 0 0 0 0 0 -0.3011 2.2655 -0.2092 C 0 0 0 0 0 0 -1.5295 2.5951 -0.8195 C 0 0 0 0 0 0 -1.5603 3.4668 -1.9230 C 0 0 0 0 0 0 -0.3617 4.0107 -2.4184 C 0 0 0 0 0 0 0.8665 3.6840 -1.8118 C 0 0 0 0 0 0 0.9095 2.8064 -0.6989 C 0 0 0 0 0 0 2.0714 2.4397 -0.0522 O 0 0 0 0 0 0 3.3039 2.9672 -0.5202 C 0 0 0 0 0 0 4.4326 2.4143 0.3561 C 0 0 0 0 0 0 5.8126 2.9283 -0.0675 C 0 0 0 0 0 0 6.7888 2.3646 0.7960 O 0 0 0 0 0 0 8.1131 2.6763 0.5767 C 0 0 0 0 0 0 8.5708 3.5610 -0.4312 C 0 0 0 0 0 0 9.9475 3.8200 -0.5809 C 0 0 0 0 0 0 10.8908 3.1944 0.2579 C 0 0 0 0 0 0 10.4350 2.3288 1.2736 C 0 0 0 0 0 0 9.0596 2.0689 1.4244 C 0 0 0 0 0 0 12.3185 3.5247 0.1132 C 0 0 0 0 0 0 13.3959 2.7279 -0.1371 C 0 0 0 0 0 0 13.2885 1.2956 -0.4402 C 0 0 0 0 0 0 12.2026 0.6040 -0.5417 N 0 0 0 0 0 0 14.5213 0.6743 -0.6442 N 0 0 0 0 0 0 15.7378 1.3401 -0.5852 C 0 0 0 0 0 0 15.8755 2.6032 -0.3386 N 0 0 0 0 0 0 14.7348 3.3813 -0.1077 C 0 0 0 0 0 0 14.8740 4.5842 0.1160 O 0 0 0 0 0 0 17.0357 0.1423 -0.9102 S 0 0 0 0 0 0 15.7670 -1.0882 -1.0839 C 0 0 0 0 0 0 14.5753 -0.6368 -0.9174 N 0 0 0 0 0 0 15.9975 -2.5167 -1.3913 C 0 0 0 0 0 0 17.3112 -2.9941 -1.5700 C 0 0 0 0 0 0 17.4868 -4.3588 -1.8610 C 0 0 0 0 0 0 16.3508 -5.1822 -1.9602 C 0 0 0 0 0 0 15.0944 -4.7267 -1.7896 N 0 0 0 0 0 0 14.9187 -3.4192 -1.5103 C 0 0 0 0 0 0 0.1548 1.8254 1.8458 H 0 0 0 0 0 0 -1.2803 0.9868 1.2465 H 0 0 0 0 0 0 0.3286 0.4483 0.7531 H 0 0 0 0 0 0 -2.4536 2.1806 -0.4438 H 0 0 0 0 0 0 -2.5027 3.7174 -2.3884 H 0 0 0 0 0 0 -0.3832 4.6802 -3.2658 H 0 0 0 0 0 0 1.7629 4.1220 -2.2218 H 0 0 0 0 0 0 3.4679 2.6775 -1.5594 H 0 0 0 0 0 0 3.2932 4.0569 -0.4641 H 0 0 0 0 0 0 4.2492 2.6844 1.3965 H 0 0 0 0 0 0 4.4234 1.3248 0.3140 H 0 0 0 0 0 0 6.0123 2.6408 -1.1012 H 0 0 0 0 0 0 5.8365 4.0173 -0.0030 H 0 0 0 0 0 0 7.8876 4.0562 -1.1028 H 0 0 0 0 0 0 10.2804 4.4996 -1.3514 H 0 0 0 0 0 0 11.1446 1.8492 1.9310 H 0 0 0 0 0 0 8.7259 1.3931 2.1976 H 0 0 0 0 0 0 12.4953 4.5705 0.3185 H 0 0 0 0 0 0 12.4377 -0.3530 -0.7672 H 0 0 0 0 0 0 18.1737 -2.3490 -1.4905 H 0 0 0 0 0 0 18.4739 -4.7727 -2.0065 H 0 0 0 0 0 0 16.4542 -6.2341 -2.1825 H 0 0 0 0 0 0 13.8925 -3.1061 -1.3829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 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 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 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 55 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC03849648 > 17.7014 > 0.000110458 > 1 $$$$ ZINC03849676 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -10.5574 12.2889 2.2214 C 0 0 0 0 0 0 -9.8033 13.3331 1.6513 C 0 0 0 0 0 0 -8.9407 13.0708 0.5688 C 0 0 0 0 0 0 -8.8298 11.7623 0.0524 C 0 0 0 0 0 0 -9.5871 10.7193 0.6259 C 0 0 0 0 0 0 -10.4486 10.9817 1.7086 C 0 0 0 0 0 0 -7.8982 11.4714 -1.1136 C 0 0 0 0 0 0 -6.8101 10.5917 -0.7342 N 0 0 0 0 0 0 -6.3695 9.4740 -1.4265 C 0 0 0 0 0 0 -5.2781 8.9819 -0.7489 C 0 0 0 0 0 0 -5.0394 9.7760 0.3752 N 0 0 0 0 0 0 -5.9800 10.7098 0.3111 C 0 0 0 0 0 0 -4.4062 7.8038 -1.0869 C 0 0 0 0 0 0 -3.7475 7.8785 -2.4833 C 0 0 2 0 0 0 -3.3004 8.8633 -2.6265 H 0 0 0 0 0 0 -4.6982 7.6006 -3.6517 C 0 0 0 0 0 0 -4.8389 6.3967 -3.9765 O 0 0 0 0 0 0 -2.7111 6.8698 -2.6176 N 0 0 0 0 0 0 -1.4062 6.9260 -2.2111 C 0 0 0 0 0 0 -0.8733 7.8198 -1.5536 O 0 0 0 0 0 0 -0.7873 5.8147 -2.6207 O 0 0 0 0 0 0 0.5689 5.5953 -2.2625 C 0 0 0 0 0 0 0.7190 5.1126 -0.8050 C 0 0 1 0 0 0 0.1146 3.7356 -0.5492 C 0 0 0 0 0 0 -1.2338 3.3552 -0.6860 C 0 0 0 0 0 0 -1.5876 2.0193 -0.3976 C 0 0 0 0 0 0 -0.6071 1.0905 0.0245 C 0 0 0 0 0 0 0.7415 1.4859 0.1667 C 0 0 0 0 0 0 1.0832 2.8186 -0.1247 C 0 0 0 0 0 0 2.3653 3.5054 -0.0571 C 0 0 0 0 0 0 2.1707 4.8370 -0.4390 C 0 0 0 0 0 0 3.2373 5.7545 -0.4533 C 0 0 0 0 0 0 4.5199 5.2966 -0.0797 C 0 0 0 0 0 0 4.7192 3.9481 0.3012 C 0 0 0 0 0 0 3.6380 3.0390 0.3170 C 0 0 0 0 0 0 -11.2166 12.4890 3.0531 H 0 0 0 0 0 0 -9.8841 14.3355 2.0454 H 0 0 0 0 0 0 -8.3630 13.8761 0.1384 H 0 0 0 0 0 0 -9.4977 9.7136 0.2381 H 0 0 0 0 0 0 -11.0214 10.1772 2.1461 H 0 0 0 0 0 0 -7.4704 12.3921 -1.5112 H 0 0 0 0 0 0 -8.4634 11.0064 -1.9223 H 0 0 0 0 0 0 -6.8171 9.1341 -2.3524 H 0 0 0 0 0 0 -6.0640 11.5028 1.0396 H 0 0 0 0 0 0 -4.9908 6.8858 -1.0192 H 0 0 0 0 0 0 -3.6268 7.7138 -0.3307 H 0 0 0 0 0 0 -3.0116 6.1136 -3.2265 H 0 0 0 0 0 0 1.1427 6.5096 -2.4209 H 0 0 0 0 0 0 0.9837 4.8491 -2.9399 H 0 0 0 0 0 0 0.3039 5.8328 -0.0990 H 0 0 0 0 0 0 -1.9835 4.0649 -1.0087 H 0 0 0 0 0 0 -2.6173 1.7086 -0.5029 H 0 0 0 0 0 0 -0.8942 0.0723 0.2414 H 0 0 0 0 0 0 1.4925 0.7829 0.4936 H 0 0 0 0 0 0 3.0772 6.7839 -0.7414 H 0 0 0 0 0 0 5.3541 5.9830 -0.0835 H 0 0 0 0 0 0 5.7052 3.6118 0.5858 H 0 0 0 0 0 0 3.7823 2.0104 0.6118 H 0 0 0 0 0 0 -5.2312 8.5715 -4.2268 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 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 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 47 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 48 1 0 0 0 22 49 1 0 0 0 23 31 1 0 0 0 23 24 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 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03849676 > 14_R_18_16_13_15 > 23_ANR_22_24_31_50 > -27.2719 > 0.000140943 > 1 > 14_R_18_16_13_15 > 23_ANR_22_24_31_50 $$$$ ZINC03849676 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -9.9231 11.4822 1.9136 C 0 0 0 0 0 0 -8.6854 11.3720 2.5757 C 0 0 0 0 0 0 -7.4846 11.5291 1.8568 C 0 0 0 0 0 0 -7.5187 11.7968 0.4713 C 0 0 0 0 0 0 -8.7615 11.9099 -0.1886 C 0 0 0 0 0 0 -9.9608 11.7515 0.5321 C 0 0 0 0 0 0 -6.2247 11.9484 -0.3080 C 0 0 0 0 0 0 -5.6211 10.6458 -0.6194 N 0 0 0 0 0 0 -6.2695 9.4823 -0.9544 C 0 0 0 0 0 0 -5.3030 8.5453 -1.2145 C 0 0 0 0 0 0 -4.2953 10.4578 -0.6807 C 0 0 0 0 0 0 -5.3833 7.1303 -1.6812 C 0 0 0 0 0 0 -4.7062 6.9743 -3.0590 C 0 0 2 0 0 0 -4.4631 7.9481 -3.4863 H 0 0 0 0 0 0 -5.6268 6.3333 -4.0839 C 0 0 0 0 0 0 -5.2624 5.2335 -4.5553 O 0 0 0 0 0 0 -3.4806 6.1969 -2.9955 N 0 0 0 0 0 0 -2.2683 6.5687 -2.4842 C 0 0 0 0 0 0 -2.0434 7.6073 -1.8513 O 0 0 0 0 0 0 -1.3790 5.6121 -2.7413 O 0 0 0 0 0 0 -0.0460 5.7277 -2.2627 C 0 0 0 0 0 0 0.0677 5.4019 -0.7592 C 0 0 1 0 0 0 -0.2471 3.9502 -0.4147 C 0 0 0 0 0 0 -1.4556 3.2597 -0.6293 C 0 0 0 0 0 0 -1.5362 1.9073 -0.2319 C 0 0 0 0 0 0 -0.4283 1.2677 0.3722 C 0 0 0 0 0 0 0.7767 1.9719 0.5882 C 0 0 0 0 0 0 0.8472 3.3177 0.1868 C 0 0 0 0 0 0 1.9356 4.2796 0.2861 C 0 0 0 0 0 0 1.4998 5.4944 -0.2536 C 0 0 0 0 0 0 2.3420 6.6216 -0.2851 C 0 0 0 0 0 0 3.6480 6.4965 0.2378 C 0 0 0 0 0 0 4.0906 5.2668 0.7806 C 0 0 0 0 0 0 3.2334 4.1446 0.8098 C 0 0 0 0 0 0 -10.8447 11.3607 2.4652 H 0 0 0 0 0 0 -8.6598 11.1658 3.6364 H 0 0 0 0 0 0 -6.5419 11.4391 2.3772 H 0 0 0 0 0 0 -8.8070 12.1142 -1.2494 H 0 0 0 0 0 0 -10.9120 11.8358 0.0253 H 0 0 0 0 0 0 -5.5156 12.5422 0.2710 H 0 0 0 0 0 0 -6.4007 12.4715 -1.2493 H 0 0 0 0 0 0 -7.3496 9.4022 -1.0084 H 0 0 0 0 0 0 -3.5270 11.1911 -0.5049 H 0 0 0 0 0 0 -6.4372 6.8468 -1.7294 H 0 0 0 0 0 0 -4.9363 6.4686 -0.9390 H 0 0 0 0 0 0 -3.5459 5.3547 -3.5673 H 0 0 0 0 0 0 0.3283 6.7325 -2.4631 H 0 0 0 0 0 0 0.5826 5.0440 -2.8336 H 0 0 0 0 0 0 -0.5584 6.0605 -0.1575 H 0 0 0 0 0 0 -2.3031 3.7422 -1.0946 H 0 0 0 0 0 0 -2.4515 1.3563 -0.3952 H 0 0 0 0 0 0 -0.5046 0.2318 0.6690 H 0 0 0 0 0 0 1.6242 1.4878 1.0501 H 0 0 0 0 0 0 2.0023 7.5593 -0.6998 H 0 0 0 0 0 0 4.3160 7.3457 0.2231 H 0 0 0 0 0 0 5.0924 5.1845 1.1766 H 0 0 0 0 0 0 3.5659 3.2044 1.2245 H 0 0 0 0 0 0 -6.6798 6.9537 -4.3279 O 0 5 0 0 0 0 -4.1056 9.1830 -1.0335 N 0 3 0 0 0 0 -3.2044 8.7328 -1.2379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 12 1 0 0 0 10 59 1 0 0 0 11 43 1 0 0 0 11 59 2 0 0 0 12 13 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 13 17 1 0 0 0 15 16 2 0 0 0 15 58 1 0 0 0 17 18 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 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 30 1 0 0 0 22 23 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 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 59 60 1 0 0 0 M CHG 2 58 -1 59 1 M END > ZINC03849676 > 13_R_17_15_12_14 > 22_ANR_21_23_30_49 > -54.4146 > 6.66252e-05 > 1 > 13_R_17_15_12_14 > 22_ANR_21_23_30_49 $$$$ ZINC03849733 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.2491 0.8830 -2.2185 C 0 0 0 0 0 0 -5.7578 1.5444 -0.9364 C 0 0 0 0 0 0 -4.8608 1.2250 0.1168 O 0 0 0 0 0 0 -5.1156 1.7370 1.3704 C 0 0 0 0 0 0 -6.2373 2.5385 1.6950 C 0 0 0 0 0 0 -6.4152 3.0174 3.0078 C 0 0 0 0 0 0 -5.4822 2.7135 4.0198 C 0 0 0 0 0 0 -4.3688 1.9090 3.6968 C 0 0 0 0 0 0 -4.1893 1.4298 2.3853 C 0 0 0 0 0 0 -5.7207 3.2290 5.3793 C 0 0 0 0 0 0 -4.8660 3.7819 6.2690 C 0 0 0 0 0 0 -3.4677 4.1576 6.0749 C 0 0 0 0 0 0 -2.8527 4.0764 5.0108 O 0 0 0 0 0 0 -2.9024 4.6368 7.2159 N 0 0 0 0 0 0 -3.6978 4.6793 8.3797 C 0 0 0 0 0 0 -3.2967 4.9469 9.6602 C 0 0 0 0 0 0 -1.9296 5.1506 10.0295 C 0 0 0 0 0 0 -0.8569 5.2617 10.4518 N 0 0 0 0 0 0 -4.2390 5.0056 10.7881 C 0 0 0 0 0 0 -5.4260 5.3108 10.6835 O 0 0 0 0 0 0 -3.6722 4.7363 11.9856 N 0 0 0 0 0 0 -4.2765 4.6869 13.2715 C 0 0 0 0 0 0 -3.4336 4.8626 14.3884 C 0 0 0 0 0 0 -3.9519 4.8026 15.6964 C 0 0 0 0 0 0 -5.3294 4.5538 15.9115 C 0 0 0 0 0 0 -6.1646 4.3640 14.7942 C 0 0 0 0 0 0 -5.6498 4.4238 13.4853 C 0 0 0 0 0 0 -5.9220 4.4774 17.1528 O 0 0 0 0 0 0 -5.1121 4.6810 18.3013 C 0 0 0 0 0 0 -5.9984 4.5603 19.5422 C 0 0 0 0 0 0 -5.3281 4.2488 7.8859 S 0 0 0 0 0 0 -1.6035 5.2215 7.1804 C 0 0 0 0 0 0 -1.4565 6.6175 7.3504 C 0 0 0 0 0 0 -0.1752 7.2009 7.3231 C 0 0 0 0 0 0 0.9621 6.3953 7.1223 C 0 0 0 0 0 0 0.8197 5.0058 6.9432 C 0 0 0 0 0 0 -0.4597 4.4182 6.9699 C 0 0 0 0 0 0 -4.2513 1.2417 -2.4716 H 0 0 0 0 0 0 -5.9080 1.1007 -3.0589 H 0 0 0 0 0 0 -5.1966 -0.1998 -2.1036 H 0 0 0 0 0 0 -5.8108 2.6251 -1.0773 H 0 0 0 0 0 0 -6.7597 1.1781 -0.7074 H 0 0 0 0 0 0 -6.9768 2.8018 0.9550 H 0 0 0 0 0 0 -7.2763 3.6291 3.2340 H 0 0 0 0 0 0 -3.6418 1.6513 4.4521 H 0 0 0 0 0 0 -3.3287 0.8203 2.1526 H 0 0 0 0 0 0 -6.7280 3.0625 5.7323 H 0 0 0 0 0 0 -2.6711 4.6025 11.9929 H 0 0 0 0 0 0 -2.3786 5.0540 14.2549 H 0 0 0 0 0 0 -3.2699 4.9505 16.5192 H 0 0 0 0 0 0 -7.2159 4.1672 14.9446 H 0 0 0 0 0 0 -6.3290 4.2572 12.6626 H 0 0 0 0 0 0 -4.3176 3.9344 18.3443 H 0 0 0 0 0 0 -4.6529 5.6704 18.2735 H 0 0 0 0 0 0 -5.4187 4.7097 20.4530 H 0 0 0 0 0 0 -6.7954 5.3040 19.5251 H 0 0 0 0 0 0 -6.4613 3.5748 19.5959 H 0 0 0 0 0 0 -2.3232 7.2461 7.4985 H 0 0 0 0 0 0 -0.0629 8.2673 7.4556 H 0 0 0 0 0 0 1.9450 6.8437 7.1026 H 0 0 0 0 0 0 1.6932 4.3903 6.7836 H 0 0 0 0 0 0 -0.5585 3.3520 6.8236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 31 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 32 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 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 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03849733 > 56.8452 > 8.61978e-05 > 1 $$$$ ZINC03849736 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.5199 2.6458 -1.4989 C 0 0 0 0 0 0 -1.1288 2.5599 -0.0226 C 0 0 0 0 0 0 -0.5219 1.2966 0.2056 O 0 0 0 0 0 0 -0.0873 1.0004 1.4790 C 0 0 0 0 0 0 -0.2039 1.8728 2.5881 C 0 0 0 0 0 0 0.2707 1.4813 3.8552 C 0 0 0 0 0 0 0.8678 0.2183 4.0480 C 0 0 0 0 0 0 0.9838 -0.6492 2.9396 C 0 0 0 0 0 0 0.5092 -0.2598 1.6725 C 0 0 0 0 0 0 1.3680 -0.1179 5.3934 C 0 0 0 0 0 0 2.4116 -0.9047 5.7363 C 0 0 0 0 0 0 2.7685 -1.1849 7.1186 C 0 0 0 0 0 0 2.1342 -0.7664 8.0903 O 0 0 0 0 0 0 3.8878 -1.9496 7.2235 N 0 0 0 0 0 0 4.5620 -2.2979 6.0344 C 0 0 0 0 0 0 5.7756 -2.9163 5.9074 C 0 0 0 0 0 0 6.6138 -3.2484 7.0180 C 0 0 0 0 0 0 7.3982 -3.4968 7.8332 N 0 0 0 0 0 0 6.3479 -3.2656 4.5993 C 0 0 0 0 0 0 5.6798 -3.5452 3.6050 O 0 0 0 0 0 0 7.6991 -3.3036 4.5903 N 0 0 0 0 0 0 8.5781 -3.5844 3.5090 C 0 0 0 0 0 0 9.8742 -4.0377 3.8303 C 0 0 0 0 0 0 10.8111 -4.3133 2.8156 C 0 0 0 0 0 0 10.4689 -4.1290 1.4538 C 0 0 0 0 0 0 9.1788 -3.6619 1.1382 C 0 0 0 0 0 0 8.2397 -3.3860 2.1500 C 0 0 0 0 0 0 11.3194 -4.3719 0.3977 O 0 0 0 0 0 0 12.6225 -4.8611 0.6790 C 0 0 0 0 0 0 13.3574 -5.0617 -0.6474 C 0 0 0 0 0 0 3.5731 -1.7100 4.7045 S 0 0 0 0 0 0 4.2644 -2.4928 8.4846 C 0 0 0 0 0 0 4.1116 -3.8774 8.7266 C 0 0 0 0 0 0 4.4871 -4.4218 9.9697 C 0 0 0 0 0 0 5.0119 -3.5872 10.9752 C 0 0 0 0 0 0 5.1575 -2.2062 10.7413 C 0 0 0 0 0 0 4.7832 -1.6575 9.4996 C 0 0 0 0 0 0 -1.9918 3.6023 -1.7236 H 0 0 0 0 0 0 -0.6442 2.5439 -2.1402 H 0 0 0 0 0 0 -2.2217 1.8543 -1.7624 H 0 0 0 0 0 0 -0.4344 3.3657 0.2203 H 0 0 0 0 0 0 -2.0180 2.6733 0.5996 H 0 0 0 0 0 0 -0.6519 2.8497 2.4943 H 0 0 0 0 0 0 0.1768 2.1661 4.6855 H 0 0 0 0 0 0 1.4149 -1.6322 3.0449 H 0 0 0 0 0 0 0.6006 -0.9374 0.8364 H 0 0 0 0 0 0 0.7768 0.2949 6.2005 H 0 0 0 0 0 0 8.1622 -3.1691 5.4775 H 0 0 0 0 0 0 10.1634 -4.1877 4.8605 H 0 0 0 0 0 0 11.7878 -4.6651 3.1094 H 0 0 0 0 0 0 8.9069 -3.5110 0.1038 H 0 0 0 0 0 0 7.2684 -3.0161 1.8570 H 0 0 0 0 0 0 13.1711 -4.1496 1.2981 H 0 0 0 0 0 0 12.5661 -5.8103 1.2142 H 0 0 0 0 0 0 14.3670 -5.4380 -0.4824 H 0 0 0 0 0 0 12.8312 -5.7770 -1.2798 H 0 0 0 0 0 0 13.4340 -4.1228 -1.1962 H 0 0 0 0 0 0 3.7049 -4.5260 7.9636 H 0 0 0 0 0 0 4.3736 -5.4804 10.1537 H 0 0 0 0 0 0 5.3016 -4.0063 11.9282 H 0 0 0 0 0 0 5.5559 -1.5672 11.5160 H 0 0 0 0 0 0 4.8922 -0.5953 9.3326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 31 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 32 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 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 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03849736 > 52.2913 > 5.80441e-05 > 1 $$$$ ZINC03849798 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.4679 -0.7368 0.4867 C 0 0 0 0 0 0 0.5934 0.2050 0.4644 O 0 0 0 0 0 0 1.8875 -0.2632 0.3602 C 0 0 0 0 0 0 2.2195 -1.6389 0.2727 C 0 0 0 0 0 0 3.5635 -2.0496 0.1681 C 0 0 0 0 0 0 4.5860 -1.0838 0.1472 C 0 0 0 0 0 0 4.2679 0.2834 0.2336 C 0 0 0 0 0 0 2.9187 0.7045 0.3410 C 0 0 0 0 0 0 2.5353 2.0272 0.4288 O 0 0 0 0 0 0 3.5399 3.0287 0.4129 C 0 0 0 0 0 0 2.8560 4.3965 0.5150 C 0 0 0 0 0 0 3.8225 5.4792 0.5058 N 0 0 0 0 0 0 4.2753 6.1495 1.6365 C 0 0 0 0 0 0 5.1803 7.1078 1.2613 C 0 0 0 0 0 0 5.3068 7.0436 -0.1644 C 0 0 0 0 0 0 4.4387 6.0081 -0.6219 C 0 0 0 0 0 0 4.3303 5.6872 -1.9885 C 0 0 0 0 0 0 5.0908 6.3992 -2.9344 C 0 0 0 0 0 0 5.9537 7.4264 -2.5075 C 0 0 0 0 0 0 6.0588 7.7440 -1.1376 C 0 0 0 0 0 0 5.9252 8.0663 2.1038 C 0 0 0 0 0 0 5.6135 8.7096 3.2631 C 0 0 0 0 0 0 4.2976 8.6718 3.9252 C 0 0 0 0 0 0 3.2982 8.0856 3.5185 O 0 0 0 0 0 0 4.1843 9.3426 5.0743 N 0 0 0 0 0 0 5.1179 10.0835 5.6767 C 0 0 0 0 0 0 4.8340 10.6443 6.7332 O 0 0 0 0 0 0 6.3339 10.1687 5.0780 N 0 0 0 0 0 0 6.6467 9.5521 3.9016 C 0 0 0 0 0 0 7.7738 9.6843 3.4083 O 0 0 0 0 0 0 7.3110 11.1273 5.6432 C 0 0 0 0 0 0 7.2959 12.4594 4.9523 C 0 0 0 0 0 0 8.1743 13.5064 4.9270 C 0 0 0 0 0 0 7.5929 14.5009 4.0925 C 0 0 0 0 0 0 6.3986 13.9897 3.6718 C 0 0 0 0 0 0 6.2010 12.7469 4.1883 O 0 0 0 0 0 0 3.9120 -3.5222 0.0693 C 0 0 0 0 0 0 4.1858 -3.9648 -1.3526 C 0 0 0 0 0 0 5.0457 -4.9374 -1.6916 C 0 0 0 0 0 0 -0.5007 -1.3223 -0.4330 H 0 0 0 0 0 0 -0.3874 -1.4081 1.3427 H 0 0 0 0 0 0 -1.4160 -0.2062 0.5728 H 0 0 0 0 0 0 1.4538 -2.3984 0.2819 H 0 0 0 0 0 0 5.6191 -1.3891 0.0617 H 0 0 0 0 0 0 5.0815 0.9911 0.2137 H 0 0 0 0 0 0 4.2224 2.8935 1.2535 H 0 0 0 0 0 0 4.1168 2.9699 -0.5115 H 0 0 0 0 0 0 2.1636 4.5371 -0.3159 H 0 0 0 0 0 0 2.2633 4.4549 1.4286 H 0 0 0 0 0 0 3.9082 5.8787 2.6165 H 0 0 0 0 0 0 3.6649 4.8999 -2.3085 H 0 0 0 0 0 0 5.0118 6.1597 -3.9860 H 0 0 0 0 0 0 6.5371 7.9748 -3.2345 H 0 0 0 0 0 0 6.7222 8.5352 -0.8228 H 0 0 0 0 0 0 6.9278 8.2102 1.7255 H 0 0 0 0 0 0 3.2844 9.3090 5.5256 H 0 0 0 0 0 0 7.1617 11.2849 6.7125 H 0 0 0 0 0 0 8.3179 10.7097 5.5895 H 0 0 0 0 0 0 9.1214 13.5500 5.4450 H 0 0 0 0 0 0 7.9968 15.4689 3.8333 H 0 0 0 0 0 0 5.6061 14.3582 3.0362 H 0 0 0 0 0 0 4.7720 -3.7421 0.7037 H 0 0 0 0 0 0 3.0822 -4.1134 0.4586 H 0 0 0 0 0 0 3.6233 -3.4605 -2.1263 H 0 0 0 0 0 0 5.1909 -5.2150 -2.7257 H 0 0 0 0 0 0 5.6167 -5.4698 -0.9447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 29 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 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03849798 > -12.1397 > 5.66364e-05 > 1 $$$$ ZINC03850011 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -9.7167 -2.0583 2.4996 C 0 0 0 0 0 0 -10.1548 -2.3531 1.0753 C 0 0 0 0 0 0 -11.4901 -2.7434 0.8354 C 0 0 0 0 0 0 -11.9270 -3.0240 -0.4723 C 0 0 0 0 0 0 -11.0298 -2.9163 -1.5498 C 0 0 0 0 0 0 -9.6970 -2.5273 -1.3181 C 0 0 0 0 0 0 -9.2475 -2.2412 -0.0091 C 0 0 0 0 0 0 -7.8004 -1.8244 0.2275 C 0 0 0 0 0 0 -7.0526 -1.6927 -0.9761 O 0 0 0 0 0 0 -5.7352 -1.2999 -0.8877 C 0 0 0 0 0 0 -5.0413 -1.1225 -2.1003 C 0 0 0 0 0 0 -3.6926 -0.7182 -2.1074 C 0 0 0 0 0 0 -3.0112 -0.4772 -0.8970 C 0 0 0 0 0 0 -3.6962 -0.6730 0.3207 C 0 0 0 0 0 0 -5.0467 -1.0729 0.3295 C 0 0 0 0 0 0 -1.5935 -0.0759 -0.9248 C 0 0 0 0 0 0 -0.8184 -1.0050 -1.5088 O 0 0 0 0 0 0 -1.0447 1.0296 -0.3613 C 0 0 0 0 0 0 0.0857 -0.7993 -1.3284 H 0 0 0 0 0 0 0.4233 1.4191 -0.3865 C 0 0 1 0 0 0 0.7482 1.5015 -1.4247 H 0 0 0 0 0 0 0.4669 2.7454 0.2286 N 0 0 0 0 0 0 -0.7176 3.1792 0.6884 C 0 0 0 0 0 0 -0.9391 4.2466 1.2632 O 0 0 0 0 0 0 -1.7565 2.1221 0.3183 C 0 0 0 0 0 0 -2.9627 2.2274 0.5464 O 0 0 0 0 0 0 1.7191 3.5001 0.3129 C 0 0 0 0 0 0 1.8906 4.4367 -0.8941 C 0 0 0 0 0 0 3.1807 5.2668 -0.8147 C 0 0 0 0 0 0 3.3406 6.1129 -1.9805 N 0 0 0 0 0 0 2.5715 7.2181 -2.3239 C 0 0 0 0 0 0 3.0881 7.7086 -3.5016 C 0 0 0 0 0 0 4.1720 6.9273 -3.8932 N 0 0 0 0 0 0 4.2668 6.0066 -2.9440 C 0 0 0 0 0 0 1.2722 0.4297 0.3481 C 0 0 0 0 0 0 2.3515 -0.3312 -0.0064 C 0 0 0 0 0 0 2.7026 -1.0861 1.1468 C 0 0 0 0 0 0 1.8119 -0.7289 2.1189 C 0 0 0 0 0 0 0.9333 0.1958 1.6465 O 0 0 0 0 0 0 -9.4049 -1.0181 2.5958 H 0 0 0 0 0 0 -10.5269 -2.2295 3.2088 H 0 0 0 0 0 0 -8.8838 -2.7005 2.7863 H 0 0 0 0 0 0 -12.1896 -2.8301 1.6543 H 0 0 0 0 0 0 -12.9504 -3.3219 -0.6487 H 0 0 0 0 0 0 -11.3618 -3.1313 -2.5550 H 0 0 0 0 0 0 -9.0202 -2.4497 -2.1566 H 0 0 0 0 0 0 -7.3337 -2.5750 0.8669 H 0 0 0 0 0 0 -7.7997 -0.8716 0.7590 H 0 0 0 0 0 0 -5.5524 -1.2987 -3.0352 H 0 0 0 0 0 0 -3.1785 -0.5934 -3.0489 H 0 0 0 0 0 0 -3.1881 -0.5056 1.2587 H 0 0 0 0 0 0 -5.5298 -1.1970 1.2859 H 0 0 0 0 0 0 1.7315 4.0786 1.2391 H 0 0 0 0 0 0 2.5646 2.8145 0.3774 H 0 0 0 0 0 0 1.8922 3.8539 -1.8162 H 0 0 0 0 0 0 1.0339 5.1101 -0.9568 H 0 0 0 0 0 0 3.1744 5.9029 0.0716 H 0 0 0 0 0 0 4.0514 4.6147 -0.7315 H 0 0 0 0 0 0 1.7408 7.5595 -1.7233 H 0 0 0 0 0 0 2.7684 8.5566 -4.0906 H 0 0 0 0 0 0 5.0249 5.2365 -2.9541 H 0 0 0 0 0 0 2.8346 -0.3449 -0.9733 H 0 0 0 0 0 0 3.5060 -1.8012 1.2548 H 0 0 0 0 0 0 1.6675 -1.0205 3.1501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03850011 > 20_R_22_35_18_21 > 52.8121 > 9.35708e-05 > 1 > 20_R_22_35_18_21 $$$$ ZINC03850011 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -9.2357 -3.8151 2.5563 C 0 0 0 0 0 0 -9.3367 -4.0780 1.0635 C 0 0 0 0 0 0 -10.2474 -5.0517 0.5997 C 0 0 0 0 0 0 -10.3664 -5.3187 -0.7766 C 0 0 0 0 0 0 -9.5742 -4.6124 -1.6991 C 0 0 0 0 0 0 -8.6638 -3.6401 -1.2439 C 0 0 0 0 0 0 -8.5357 -3.3636 0.1363 C 0 0 0 0 0 0 -7.5458 -2.3083 0.6157 C 0 0 0 0 0 0 -6.8282 -1.6913 -0.4478 O 0 0 0 0 0 0 -5.9069 -0.7159 -0.1379 C 0 0 0 0 0 0 -5.2282 -0.1187 -1.2165 C 0 0 0 0 0 0 -4.2667 0.8875 -1.0015 C 0 0 0 0 0 0 -3.9655 1.3238 0.3107 C 0 0 0 0 0 0 -4.6389 0.7160 1.3943 C 0 0 0 0 0 0 -5.6019 -0.2889 1.1769 C 0 0 0 0 0 0 -2.9377 2.3701 0.5952 C 0 0 0 0 0 0 -2.4817 2.5473 1.7280 O 0 0 0 0 0 0 -2.4174 3.2094 -0.5957 C 0 0 2 0 0 0 -3.1684 3.2712 -1.3806 H 0 0 0 0 0 0 -1.0301 2.7741 -1.1428 C 0 0 1 0 0 0 -0.9820 3.0904 -2.1862 H 0 0 0 0 0 0 -0.0433 3.5982 -0.4236 N 0 0 0 0 0 0 -0.5922 4.6699 0.1746 C 0 0 0 0 0 0 0.0017 5.5582 0.7897 O 0 0 0 0 0 0 -2.0909 4.6044 -0.0997 C 0 0 0 0 0 0 -2.8903 5.5401 -0.0380 O 0 0 0 0 0 0 1.3937 3.2883 -0.3902 C 0 0 0 0 0 0 2.2507 4.3332 -1.1340 C 0 0 0 0 0 0 3.7572 4.1087 -0.9255 C 0 0 0 0 0 0 4.5504 5.2518 -1.3932 N 0 0 0 0 0 0 4.5626 6.5163 -0.8577 C 0 0 0 0 0 0 5.4540 7.2498 -1.5992 C 0 0 0 0 0 0 5.4052 5.1835 -2.4244 C 0 0 0 0 0 0 -0.7630 1.2959 -1.1262 C 0 0 0 0 0 0 -0.8567 0.3160 -2.0754 C 0 0 0 0 0 0 -0.5162 -0.9035 -1.4274 C 0 0 0 0 0 0 -0.2410 -0.5788 -0.1300 C 0 0 0 0 0 0 -0.3824 0.7593 0.0673 O 0 0 0 0 0 0 -9.4862 -2.7782 2.7811 H 0 0 0 0 0 0 -9.9201 -4.4506 3.1191 H 0 0 0 0 0 0 -8.2260 -4.0168 2.9143 H 0 0 0 0 0 0 -10.8629 -5.6013 1.2974 H 0 0 0 0 0 0 -11.0662 -6.0650 -1.1242 H 0 0 0 0 0 0 -9.6646 -4.8153 -2.7563 H 0 0 0 0 0 0 -8.0638 -3.1068 -1.9664 H 0 0 0 0 0 0 -6.8429 -2.7877 1.2985 H 0 0 0 0 0 0 -8.0991 -1.5486 1.1697 H 0 0 0 0 0 0 -5.4496 -0.4451 -2.2224 H 0 0 0 0 0 0 -3.7649 1.2933 -1.8654 H 0 0 0 0 0 0 -4.4207 1.0206 2.4089 H 0 0 0 0 0 0 -6.0903 -0.7173 2.0388 H 0 0 0 0 0 0 1.6920 3.2373 0.6590 H 0 0 0 0 0 0 1.5955 2.3004 -0.8038 H 0 0 0 0 0 0 2.0125 4.3190 -2.1984 H 0 0 0 0 0 0 1.9957 5.3324 -0.7809 H 0 0 0 0 0 0 3.9793 3.9779 0.1353 H 0 0 0 0 0 0 4.0893 3.2015 -1.4335 H 0 0 0 0 0 0 3.9468 6.7963 -0.0085 H 0 0 0 0 0 0 5.7594 8.2867 -1.5146 H 0 0 0 0 0 0 5.6102 4.3157 -3.0317 H 0 0 0 0 0 0 -1.1491 0.4503 -3.1072 H 0 0 0 0 0 0 -0.4887 -1.8976 -1.8516 H 0 0 0 0 0 0 0.0472 -1.1489 0.7428 H 0 0 0 0 0 0 5.9541 6.3998 -2.5533 N 0 3 0 0 0 0 6.6437 6.6554 -3.2540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03850011 > 18_S_25_16_20_19 > 20_R_22_34_18_21 > 67.4952 > 8.32146e-05 > 1 > 18_S_25_16_20_19 > 20_R_22_34_18_21 $$$$ ZINC03850011 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -9.8326 -1.6742 2.4547 C 0 0 0 0 0 0 -10.2225 -2.1775 1.0756 C 0 0 0 0 0 0 -11.5551 -2.5822 0.8453 C 0 0 0 0 0 0 -11.9484 -3.0546 -0.4204 C 0 0 0 0 0 0 -11.0098 -3.1256 -1.4651 C 0 0 0 0 0 0 -9.6793 -2.7236 -1.2429 C 0 0 0 0 0 0 -9.2732 -2.2464 0.0239 C 0 0 0 0 0 0 -7.8286 -1.8160 0.2511 C 0 0 0 0 0 0 -7.0243 -1.9192 -0.9186 O 0 0 0 0 0 0 -5.7001 -1.5492 -0.8385 C 0 0 0 0 0 0 -4.9405 -1.6480 -2.0201 C 0 0 0 0 0 0 -3.5795 -1.2880 -2.0352 C 0 0 0 0 0 0 -2.9521 -0.8128 -0.8656 C 0 0 0 0 0 0 -3.7039 -0.7304 0.3256 C 0 0 0 0 0 0 -5.0665 -1.0876 0.3415 C 0 0 0 0 0 0 -1.5223 -0.4589 -0.8974 C 0 0 0 0 0 0 -0.7501 -1.5102 -1.2185 O 0 0 0 0 0 0 -0.9691 0.7333 -0.5620 C 0 0 0 0 0 0 0.1462 -1.3062 -1.0031 H 0 0 0 0 0 0 0.5086 1.0864 -0.6020 C 0 0 1 0 0 0 0.8863 0.9112 -1.6103 H 0 0 0 0 0 0 0.5559 2.5222 -0.3192 N 0 0 0 0 0 0 -0.6352 3.0547 0.0015 C 0 0 0 0 0 0 -0.8468 4.2240 0.3335 O 0 0 0 0 0 0 -1.6838 1.9610 -0.1836 C 0 0 0 0 0 0 -2.8958 2.1437 -0.0689 O 0 0 0 0 0 0 1.8298 3.2479 -0.2657 C 0 0 0 0 0 0 1.9138 4.3700 -1.3209 C 0 0 0 0 0 0 3.1502 5.2651 -1.1375 C 0 0 0 0 0 0 3.0672 6.4821 -1.9549 N 0 0 0 0 0 0 2.1766 7.5158 -1.7993 C 0 0 0 0 0 0 2.4705 8.4391 -2.7707 C 0 0 0 0 0 0 3.8971 6.7433 -2.9758 C 0 0 0 0 0 0 1.2925 0.2910 0.3942 C 0 0 0 0 0 0 2.2629 -0.6660 0.2828 C 0 0 0 0 0 0 2.5932 -1.0538 1.6108 C 0 0 0 0 0 0 1.8006 -0.3050 2.4332 C 0 0 0 0 0 0 1.0035 0.5228 1.7050 O 0 0 0 0 0 0 -9.4847 -0.6424 2.4016 H 0 0 0 0 0 0 -10.6780 -1.7046 3.1427 H 0 0 0 0 0 0 -9.0387 -2.2899 2.8777 H 0 0 0 0 0 0 -12.2864 -2.5337 1.6393 H 0 0 0 0 0 0 -12.9700 -3.3632 -0.5893 H 0 0 0 0 0 0 -11.3089 -3.4889 -2.4376 H 0 0 0 0 0 0 -8.9712 -2.7855 -2.0563 H 0 0 0 0 0 0 -7.4080 -2.4428 1.0387 H 0 0 0 0 0 0 -7.8310 -0.7820 0.5990 H 0 0 0 0 0 0 -5.4106 -2.0069 -2.9238 H 0 0 0 0 0 0 -3.0154 -1.3803 -2.9513 H 0 0 0 0 0 0 -3.2391 -0.3830 1.2362 H 0 0 0 0 0 0 -5.6022 -0.9976 1.2735 H 0 0 0 0 0 0 1.9318 3.6654 0.7382 H 0 0 0 0 0 0 2.6634 2.5555 -0.3918 H 0 0 0 0 0 0 1.9072 3.9390 -2.3230 H 0 0 0 0 0 0 1.0215 4.9933 -1.2562 H 0 0 0 0 0 0 3.2388 5.5837 -0.0972 H 0 0 0 0 0 0 4.0645 4.7220 -1.3829 H 0 0 0 0 0 0 1.4124 7.5171 -1.0282 H 0 0 0 0 0 0 2.0110 9.3937 -3.0011 H 0 0 0 0 0 0 4.7012 6.1155 -3.3265 H 0 0 0 0 0 0 2.6866 -1.0484 -0.6353 H 0 0 0 0 0 0 3.3162 -1.7925 1.9285 H 0 0 0 0 0 0 1.6798 -0.2415 3.5062 H 0 0 0 0 0 0 3.5334 7.9330 -3.4756 N 0 3 0 0 0 0 3.9809 8.3952 -4.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03850011 > 20_R_22_34_18_21 > 87.0059 > 5.5428e-05 > 1 > 20_R_22_34_18_21 $$$$ ZINC03850011 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -8.8595 -4.4917 1.4541 C 0 0 0 0 0 0 -9.2465 -3.8849 0.1164 C 0 0 0 0 0 0 -10.3376 -4.4306 -0.5939 C 0 0 0 0 0 0 -10.7217 -3.8913 -1.8355 C 0 0 0 0 0 0 -10.0158 -2.8013 -2.3752 C 0 0 0 0 0 0 -8.9268 -2.2521 -1.6726 C 0 0 0 0 0 0 -8.5321 -2.7855 -0.4247 C 0 0 0 0 0 0 -7.3507 -2.1814 0.3255 C 0 0 0 0 0 0 -6.7551 -1.0850 -0.3595 O 0 0 0 0 0 0 -5.6769 -0.4565 0.2234 C 0 0 0 0 0 0 -5.1146 0.6247 -0.4807 C 0 0 0 0 0 0 -4.0094 1.3297 0.0337 C 0 0 0 0 0 0 -3.4415 0.9662 1.2781 C 0 0 0 0 0 0 -3.9996 -0.1263 1.9795 C 0 0 0 0 0 0 -5.1063 -0.8291 1.4643 C 0 0 0 0 0 0 -2.2552 1.6669 1.8582 C 0 0 0 0 0 0 -1.6145 1.1905 2.7991 O 0 0 0 0 0 0 -1.8295 3.0063 1.2137 C 0 0 2 0 0 0 -2.6909 3.5147 0.7854 H 0 0 0 0 0 0 -0.6534 2.9051 0.2078 C 0 0 1 0 0 0 -0.7509 3.7517 -0.4745 H 0 0 0 0 0 0 0.5638 3.1610 0.9913 N 0 0 0 0 0 0 0.3153 3.7763 2.1595 C 0 0 0 0 0 0 1.1399 4.2032 2.9683 O 0 0 0 0 0 0 -1.2031 3.8883 2.2774 C 0 0 0 0 0 0 -1.8321 4.6274 3.0382 O 0 0 0 0 0 0 1.9070 2.9160 0.4547 C 0 0 0 0 0 0 2.2736 3.9325 -0.6389 C 0 0 0 0 0 0 3.6858 3.7080 -1.1981 C 0 0 0 0 0 0 3.9905 4.6526 -2.2535 N 0 0 0 0 0 0 4.2990 5.9993 -2.1070 C 0 0 0 0 0 0 4.5095 6.4960 -3.3733 C 0 0 0 0 0 0 4.3368 5.4767 -4.3060 N 0 0 0 0 0 0 4.0366 4.4140 -3.5719 C 0 0 0 0 0 0 -0.6127 1.6712 -0.6479 C 0 0 0 0 0 0 -0.9365 1.4283 -1.9540 C 0 0 0 0 0 0 -0.7124 0.0407 -2.1717 C 0 0 0 0 0 0 -0.2688 -0.4616 -0.9820 C 0 0 0 0 0 0 -0.2008 0.5209 -0.0446 O 0 0 0 0 0 0 -8.9369 -3.7493 2.2487 H 0 0 0 0 0 0 -9.5104 -5.3265 1.7156 H 0 0 0 0 0 0 -7.8361 -4.8659 1.4240 H 0 0 0 0 0 0 -10.8887 -5.2678 -0.1905 H 0 0 0 0 0 0 -11.5580 -4.3138 -2.3735 H 0 0 0 0 0 0 -10.3086 -2.3851 -3.3281 H 0 0 0 0 0 0 -8.3957 -1.4150 -2.1014 H 0 0 0 0 0 0 -6.6061 -2.9648 0.4740 H 0 0 0 0 0 0 -7.7016 -1.8507 1.3041 H 0 0 0 0 0 0 -5.5373 0.9106 -1.4330 H 0 0 0 0 0 0 -3.6074 2.1357 -0.5597 H 0 0 0 0 0 0 -3.5782 -0.4338 2.9270 H 0 0 0 0 0 0 -5.4954 -1.6530 2.0425 H 0 0 0 0 0 0 2.6431 2.9635 1.2601 H 0 0 0 0 0 0 1.9731 1.9005 0.0643 H 0 0 0 0 0 0 1.5544 3.8712 -1.4568 H 0 0 0 0 0 0 2.2007 4.9441 -0.2362 H 0 0 0 0 0 0 4.4339 3.8165 -0.4116 H 0 0 0 0 0 0 3.7850 2.6958 -1.5934 H 0 0 0 0 0 0 4.3437 6.4854 -1.1433 H 0 0 0 0 0 0 4.7696 7.4985 -3.6828 H 0 0 0 0 0 0 3.8407 3.4433 -4.0046 H 0 0 0 0 0 0 -1.2963 2.1555 -2.6678 H 0 0 0 0 0 0 -0.8614 -0.5224 -3.0821 H 0 0 0 0 0 0 0.0257 -1.4452 -0.6430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03850011 > 18_S_25_16_20_19 > 20_R_22_35_18_21 > 33.801 > 5.96756e-05 > 1 > 18_S_25_16_20_19 > 20_R_22_35_18_21 $$$$ ZINC03850013 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.4468 4.9141 -1.1885 C 0 0 0 0 0 0 2.0133 5.3676 -0.9723 C 0 0 0 0 0 0 1.7115 6.7448 -1.0431 C 0 0 0 0 0 0 0.3934 7.1969 -0.8480 C 0 0 0 0 0 0 -0.6326 6.2730 -0.5808 C 0 0 0 0 0 0 -0.3389 4.8983 -0.5085 C 0 0 0 0 0 0 0.9815 4.4329 -0.7008 C 0 0 0 0 0 0 1.2844 2.9409 -0.6231 C 0 0 0 0 0 0 0.1501 2.1579 -0.2690 O 0 0 0 0 0 0 0.3086 0.7949 -0.1474 C 0 0 0 0 0 0 1.5156 0.1019 -0.4121 C 0 0 0 0 0 0 1.5824 -1.2969 -0.2605 C 0 0 0 0 0 0 0.4563 -2.0290 0.1711 C 0 0 0 0 0 0 -0.7485 -1.3403 0.4195 C 0 0 0 0 0 0 -0.8183 0.0573 0.2640 C 0 0 0 0 0 0 0.5032 -3.4945 0.3183 C 0 0 0 0 0 0 -0.3553 -4.1117 -0.5106 O 0 0 0 0 0 0 1.3519 -4.2123 1.0963 C 0 0 0 0 0 0 -0.1494 -5.0333 -0.5250 H 0 0 0 0 0 0 1.3955 -5.7254 1.2229 C 0 0 2 0 0 0 0.4187 -6.0789 1.5560 H 0 0 0 0 0 0 2.3759 -5.9826 2.2776 N 0 0 0 0 0 0 2.9827 -4.8806 2.7467 C 0 0 0 0 0 0 3.8577 -4.8331 3.6131 O 0 0 0 0 0 0 2.3488 -3.6841 2.0391 C 0 0 0 0 0 0 2.6378 -2.5092 2.2720 O 0 0 0 0 0 0 2.6413 -7.3434 2.7493 C 0 0 0 0 0 0 1.7289 -7.7157 3.9293 C 0 0 0 0 0 0 2.0172 -9.1231 4.4715 C 0 0 0 0 0 0 1.1213 -9.4648 5.5573 N 0 0 0 0 0 0 -0.1694 -9.9683 5.4498 C 0 0 0 0 0 0 -0.6348 -10.1380 6.7340 C 0 0 0 0 0 0 0.3476 -9.7457 7.6387 N 0 0 0 0 0 0 1.3588 -9.3592 6.8727 C 0 0 0 0 0 0 1.7734 -6.3795 -0.0689 C 0 0 0 0 0 0 1.1739 -7.3220 -0.8575 C 0 0 0 0 0 0 2.0368 -7.5163 -1.9715 C 0 0 0 0 0 0 3.0984 -6.6787 -1.7789 C 0 0 0 0 0 0 2.9521 -5.9789 -0.6217 O 0 0 0 0 0 0 3.5060 4.2081 -2.0170 H 0 0 0 0 0 0 4.0994 5.7555 -1.4227 H 0 0 0 0 0 0 3.8347 4.4323 -0.2907 H 0 0 0 0 0 0 2.4905 7.4650 -1.2476 H 0 0 0 0 0 0 0.1696 8.2524 -0.9032 H 0 0 0 0 0 0 -1.6456 6.6167 -0.4308 H 0 0 0 0 0 0 -1.1385 4.2016 -0.3028 H 0 0 0 0 0 0 2.0731 2.7881 0.1151 H 0 0 0 0 0 0 1.6586 2.6219 -1.5969 H 0 0 0 0 0 0 2.4072 0.6177 -0.7323 H 0 0 0 0 0 0 2.5111 -1.8074 -0.4679 H 0 0 0 0 0 0 -1.6265 -1.8865 0.7311 H 0 0 0 0 0 0 -1.7464 0.5725 0.4627 H 0 0 0 0 0 0 2.5060 -8.0540 1.9332 H 0 0 0 0 0 0 3.6888 -7.4269 3.0467 H 0 0 0 0 0 0 1.8572 -6.9901 4.7348 H 0 0 0 0 0 0 0.6842 -7.6526 3.6216 H 0 0 0 0 0 0 1.9058 -9.8707 3.6852 H 0 0 0 0 0 0 3.0453 -9.1919 4.8309 H 0 0 0 0 0 0 -0.6432 -10.1629 4.4993 H 0 0 0 0 0 0 -1.5915 -10.5082 7.0745 H 0 0 0 0 0 0 2.2900 -8.9892 7.2778 H 0 0 0 0 0 0 0.2328 -7.8159 -0.6609 H 0 0 0 0 0 0 1.9008 -8.1850 -2.8098 H 0 0 0 0 0 0 3.9991 -6.4655 -2.3380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03850013 > 20_S_22_35_18_21 > 53.0874 > 9.28776e-05 > 1 > 20_S_22_35_18_21 $$$$ ZINC03850013 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.9536 4.8126 -1.7218 C 0 0 0 0 0 0 1.6111 5.2309 -1.1473 C 0 0 0 0 0 0 1.2011 6.5757 -1.2744 C 0 0 0 0 0 0 -0.0368 6.9962 -0.7544 C 0 0 0 0 0 0 -0.8738 6.0729 -0.1030 C 0 0 0 0 0 0 -0.4715 4.7304 0.0279 C 0 0 0 0 0 0 0.7703 4.2969 -0.4896 C 0 0 0 0 0 0 1.1924 2.8398 -0.3428 C 0 0 0 0 0 0 0.2503 2.0555 0.3811 O 0 0 0 0 0 0 0.5227 0.7208 0.5823 C 0 0 0 0 0 0 1.6770 0.0562 0.1019 C 0 0 0 0 0 0 1.8714 -1.3160 0.3563 C 0 0 0 0 0 0 0.9156 -2.0566 1.0924 C 0 0 0 0 0 0 -0.2279 -1.3855 1.5804 C 0 0 0 0 0 0 -0.4214 -0.0151 1.3222 C 0 0 0 0 0 0 1.0859 -3.5079 1.3986 C 0 0 0 0 0 0 0.3882 -4.0963 2.2315 O 0 0 0 0 0 0 2.1443 -4.3038 0.6165 C 0 0 2 0 0 0 2.3176 -3.8677 -0.3662 H 0 0 0 0 0 0 1.8071 -5.8118 0.5135 C 0 0 2 0 0 0 0.7321 -5.9866 0.5867 H 0 0 0 0 0 0 2.4702 -6.4167 1.6736 N 0 0 0 0 0 0 3.4412 -5.6595 2.2082 C 0 0 0 0 0 0 4.1523 -5.9436 3.1743 O 0 0 0 0 0 0 3.4030 -4.3291 1.4644 C 0 0 0 0 0 0 4.2363 -3.4236 1.5277 O 0 0 0 0 0 0 2.0643 -7.7269 2.1799 C 0 0 0 0 0 0 1.2852 -7.5922 3.5020 C 0 0 0 0 0 0 0.9819 -8.9454 4.1613 C 0 0 0 0 0 0 0.4297 -8.7727 5.5091 N 0 0 0 0 0 0 -0.8852 -8.8611 5.8926 C 0 0 0 0 0 0 -0.9176 -8.6135 7.2425 C 0 0 0 0 0 0 1.1981 -8.4806 6.5692 C 0 0 0 0 0 0 2.3029 -6.4023 -0.7704 C 0 0 0 0 0 0 1.6800 -6.8225 -1.9123 C 0 0 0 0 0 0 2.7086 -7.2619 -2.7911 C 0 0 0 0 0 0 3.8845 -7.0706 -2.1236 C 0 0 0 0 0 0 3.6533 -6.5434 -0.8910 O 0 0 0 0 0 0 2.8254 4.0244 -2.4638 H 0 0 0 0 0 0 3.4549 5.6487 -2.2102 H 0 0 0 0 0 0 3.6110 4.4471 -0.9326 H 0 0 0 0 0 0 1.8341 7.2958 -1.7729 H 0 0 0 0 0 0 -0.3440 8.0271 -0.8557 H 0 0 0 0 0 0 -1.8250 6.3934 0.2966 H 0 0 0 0 0 0 -1.1274 4.0348 0.5306 H 0 0 0 0 0 0 2.1553 2.8129 0.1694 H 0 0 0 0 0 0 1.3230 2.4228 -1.3424 H 0 0 0 0 0 0 2.4347 0.5795 -0.4614 H 0 0 0 0 0 0 2.7779 -1.7708 -0.0149 H 0 0 0 0 0 0 -0.9721 -1.9180 2.1561 H 0 0 0 0 0 0 -1.3034 0.4834 1.6979 H 0 0 0 0 0 0 1.4627 -8.2449 1.4313 H 0 0 0 0 0 0 2.9613 -8.3327 2.3248 H 0 0 0 0 0 0 1.8662 -6.9844 4.1972 H 0 0 0 0 0 0 0.3571 -7.0446 3.3278 H 0 0 0 0 0 0 0.2718 -9.5189 3.5631 H 0 0 0 0 0 0 1.8885 -9.5480 4.2443 H 0 0 0 0 0 0 -1.6850 -9.0845 5.1955 H 0 0 0 0 0 0 -1.7496 -8.5829 7.9369 H 0 0 0 0 0 0 2.2687 -8.3412 6.5635 H 0 0 0 0 0 0 0.6155 -6.8138 -2.0999 H 0 0 0 0 0 0 2.6042 -7.6626 -3.7899 H 0 0 0 0 0 0 4.9238 -7.2428 -2.3689 H 0 0 0 0 0 0 0.3796 -8.3826 7.6256 N 0 3 0 0 0 0 0.6780 -8.1620 8.5713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03850013 > 18_S_25_16_20_19 > 20_S_22_34_18_21 > 58.1683 > 5.75513e-05 > 1 > 18_S_25_16_20_19 > 20_S_22_34_18_21 $$$$ ZINC03850013 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.5254 4.9568 -0.7017 C 0 0 0 0 0 0 2.0713 5.3957 -0.7170 C 0 0 0 0 0 0 1.7722 6.7733 -0.7928 C 0 0 0 0 0 0 0.4358 7.2130 -0.8103 C 0 0 0 0 0 0 -0.6115 6.2763 -0.7523 C 0 0 0 0 0 0 -0.3208 4.9011 -0.6764 C 0 0 0 0 0 0 1.0178 4.4479 -0.6574 C 0 0 0 0 0 0 1.3181 2.9557 -0.5764 C 0 0 0 0 0 0 0.1452 2.1530 -0.5013 O 0 0 0 0 0 0 0.2904 0.7859 -0.4169 C 0 0 0 0 0 0 1.5357 0.1105 -0.4136 C 0 0 0 0 0 0 1.5842 -1.2944 -0.3223 C 0 0 0 0 0 0 0.3971 -2.0501 -0.2193 C 0 0 0 0 0 0 -0.8420 -1.3782 -0.2395 C 0 0 0 0 0 0 -0.8919 0.0257 -0.3332 C 0 0 0 0 0 0 0.4280 -3.5208 -0.1393 C 0 0 0 0 0 0 -0.1766 -4.0958 -1.1922 O 0 0 0 0 0 0 1.0535 -4.2731 0.8000 C 0 0 0 0 0 0 0.0604 -5.0092 -1.2182 H 0 0 0 0 0 0 1.0762 -5.7911 0.8737 C 0 0 2 0 0 0 0.0497 -6.1595 0.9012 H 0 0 0 0 0 0 1.7242 -6.0911 2.1518 N 0 0 0 0 0 0 2.2000 -5.0090 2.7902 C 0 0 0 0 0 0 2.8311 -5.0067 3.8514 O 0 0 0 0 0 0 1.7578 -3.7841 1.9944 C 0 0 0 0 0 0 1.9448 -2.6234 2.3595 O 0 0 0 0 0 0 1.9416 -7.4727 2.5939 C 0 0 0 0 0 0 1.2213 -7.7854 3.9220 C 0 0 0 0 0 0 1.6715 -9.1184 4.5416 C 0 0 0 0 0 0 1.2415 -9.2408 5.9392 N 0 0 0 0 0 0 0.2355 -10.0277 6.4423 C 0 0 0 0 0 0 0.2060 -9.8079 7.7973 C 0 0 0 0 0 0 1.8267 -8.5541 6.9325 C 0 0 0 0 0 0 1.8140 -6.3878 -0.2833 C 0 0 0 0 0 0 1.4385 -7.1769 -1.3351 C 0 0 0 0 0 0 2.6111 -7.3888 -2.1117 C 0 0 0 0 0 0 3.6143 -6.7141 -1.4764 C 0 0 0 0 0 0 3.1437 -6.1009 -0.3568 O 0 0 0 0 0 0 3.7378 4.3035 -1.5481 H 0 0 0 0 0 0 4.1994 5.8114 -0.7652 H 0 0 0 0 0 0 3.7543 4.4212 0.2198 H 0 0 0 0 0 0 2.5670 7.5038 -0.8387 H 0 0 0 0 0 0 0.2143 8.2689 -0.8690 H 0 0 0 0 0 0 -1.6385 6.6111 -0.7666 H 0 0 0 0 0 0 -1.1374 4.1953 -0.6335 H 0 0 0 0 0 0 1.9352 2.7795 0.3058 H 0 0 0 0 0 0 1.8939 2.6768 -1.4600 H 0 0 0 0 0 0 2.4700 0.6458 -0.4801 H 0 0 0 0 0 0 2.5432 -1.7904 -0.3238 H 0 0 0 0 0 0 -1.7623 -1.9404 -0.1853 H 0 0 0 0 0 0 -1.8475 0.5290 -0.3438 H 0 0 0 0 0 0 1.6200 -8.1734 1.8219 H 0 0 0 0 0 0 3.0184 -7.6168 2.7034 H 0 0 0 0 0 0 1.4169 -6.9870 4.6377 H 0 0 0 0 0 0 0.1411 -7.7885 3.7679 H 0 0 0 0 0 0 1.2784 -9.9642 3.9751 H 0 0 0 0 0 0 2.7598 -9.2043 4.5254 H 0 0 0 0 0 0 -0.3737 -10.6713 5.8178 H 0 0 0 0 0 0 -0.4326 -10.2238 8.5685 H 0 0 0 0 0 0 2.6422 -7.8533 6.8311 H 0 0 0 0 0 0 0.4457 -7.5570 -1.5314 H 0 0 0 0 0 0 2.7106 -7.9590 -3.0251 H 0 0 0 0 0 0 4.6674 -6.5709 -1.6775 H 0 0 0 0 0 0 1.1959 -8.8959 8.0641 N 0 3 0 0 0 0 1.4186 -8.5285 8.9848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 64 1 0 0 0 33 60 1 0 0 0 33 64 2 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03850013 > 20_S_22_34_18_21 > 86.1721 > 8.58276e-05 > 1 > 20_S_22_34_18_21 $$$$ ZINC03850013 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.7815 4.7540 -1.9307 C 0 0 0 0 0 0 1.5028 5.1922 -1.2375 C 0 0 0 0 0 0 1.0866 6.5362 -1.3528 C 0 0 0 0 0 0 -0.0928 6.9739 -0.7225 C 0 0 0 0 0 0 -0.8645 6.0689 0.0278 C 0 0 0 0 0 0 -0.4555 4.7274 0.1472 C 0 0 0 0 0 0 0.7278 4.2767 -0.4805 C 0 0 0 0 0 0 1.1576 2.8206 -0.3447 C 0 0 0 0 0 0 0.2894 2.0565 0.4847 O 0 0 0 0 0 0 0.5821 0.7265 0.6913 C 0 0 0 0 0 0 1.6742 0.0450 0.1013 C 0 0 0 0 0 0 1.8958 -1.3205 0.3687 C 0 0 0 0 0 0 1.0311 -2.0386 1.2294 C 0 0 0 0 0 0 -0.0499 -1.3503 1.8248 C 0 0 0 0 0 0 -0.2718 0.0134 1.5532 C 0 0 0 0 0 0 1.2306 -3.4846 1.5518 C 0 0 0 0 0 0 0.5933 -4.0560 2.4397 O 0 0 0 0 0 0 2.2276 -4.2937 0.7065 C 0 0 2 0 0 0 2.2913 -3.8948 -0.3045 H 0 0 0 0 0 0 1.9270 -5.8123 0.6880 C 0 0 2 0 0 0 0.8785 -6.0182 0.9105 H 0 0 0 0 0 0 2.7553 -6.3725 1.7602 N 0 0 0 0 0 0 3.7507 -5.5691 2.1654 C 0 0 0 0 0 0 4.6141 -5.8147 3.0083 O 0 0 0 0 0 0 3.5683 -4.2536 1.4165 C 0 0 0 0 0 0 4.3721 -3.3200 1.3564 O 0 0 0 0 0 0 2.4790 -7.7042 2.2954 C 0 0 0 0 0 0 1.5640 -7.6268 3.5289 C 0 0 0 0 0 0 1.2509 -9.0111 4.1152 C 0 0 0 0 0 0 0.3880 -8.9161 5.2757 N 0 0 0 0 0 0 -0.9627 -8.5896 5.2899 C 0 0 0 0 0 0 -1.3651 -8.6305 6.6054 C 0 0 0 0 0 0 -0.2853 -8.9831 7.4101 N 0 0 0 0 0 0 0.7184 -9.1349 6.5567 C 0 0 0 0 0 0 2.2618 -6.4202 -0.6394 C 0 0 0 0 0 0 1.5043 -6.9421 -1.6507 C 0 0 0 0 0 0 2.4150 -7.3463 -2.6659 C 0 0 0 0 0 0 3.6612 -7.0350 -2.2018 C 0 0 0 0 0 0 3.5835 -6.4647 -0.9694 O 0 0 0 0 0 0 2.5787 3.9501 -2.6385 H 0 0 0 0 0 0 3.2359 5.5763 -2.4840 H 0 0 0 0 0 0 3.5108 4.4016 -1.2010 H 0 0 0 0 0 0 1.6703 7.2420 -1.9259 H 0 0 0 0 0 0 -0.4053 8.0041 -0.8145 H 0 0 0 0 0 0 -1.7704 6.4020 0.5131 H 0 0 0 0 0 0 -1.0599 4.0454 0.7274 H 0 0 0 0 0 0 2.1664 2.7986 0.0703 H 0 0 0 0 0 0 1.1870 2.3823 -1.3433 H 0 0 0 0 0 0 2.3639 0.5490 -0.5582 H 0 0 0 0 0 0 2.7532 -1.7885 -0.0913 H 0 0 0 0 0 0 -0.7221 -1.8658 2.4970 H 0 0 0 0 0 0 -1.1052 0.5227 2.0151 H 0 0 0 0 0 0 2.0176 -8.3184 1.5210 H 0 0 0 0 0 0 3.4193 -8.1956 2.5541 H 0 0 0 0 0 0 2.0369 -7.0119 4.2971 H 0 0 0 0 0 0 0.6333 -7.1219 3.2656 H 0 0 0 0 0 0 0.7585 -9.6417 3.3740 H 0 0 0 0 0 0 2.1723 -9.5197 4.4033 H 0 0 0 0 0 0 -1.5162 -8.3578 4.3922 H 0 0 0 0 0 0 -2.3394 -8.4371 7.0316 H 0 0 0 0 0 0 1.7144 -9.4118 6.8718 H 0 0 0 0 0 0 0.4268 -7.0257 -1.6608 H 0 0 0 0 0 0 2.1886 -7.8059 -3.6175 H 0 0 0 0 0 0 4.6607 -7.1438 -2.5997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 34 61 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 M END > ZINC03850013 > 18_S_25_16_20_19 > 20_S_22_35_18_21 > 27.3266 > 9.62818e-05 > 1 > 18_S_25_16_20_19 > 20_S_22_35_18_21 $$$$ ZINC03850023 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.5909 4.0949 -7.3708 C 0 0 0 0 0 0 1.3530 3.5314 -7.7357 C 0 0 0 0 0 0 0.5206 2.9613 -6.7529 C 0 0 0 0 0 0 0.9238 2.9535 -5.4008 C 0 0 0 0 0 0 2.1652 3.5179 -5.0387 C 0 0 0 0 0 0 2.9967 4.0877 -6.0224 C 0 0 0 0 0 0 0.0308 2.3348 -4.3434 C 0 0 0 0 0 0 0.3342 0.8442 -4.1369 C 0 0 0 0 0 0 -0.5361 0.2707 -3.1166 N 0 0 0 0 0 0 -0.4986 -1.0211 -2.7437 C 0 0 0 0 0 0 0.2997 -1.7885 -3.2782 O 0 0 0 0 0 0 -1.4766 -1.3899 -1.7079 C 0 0 0 0 0 0 -1.3218 -2.4873 -0.9048 C 0 0 0 0 0 0 -2.2038 -2.9598 0.0920 N 0 0 0 0 0 0 -1.7681 -3.9605 0.9030 C 0 0 0 0 0 0 -2.4206 -4.4122 1.8474 O 0 0 0 0 0 0 -0.4414 -4.4287 0.5371 C 0 0 0 0 0 0 0.2240 -5.3937 1.2020 C 0 0 0 0 0 0 1.5440 -5.8729 0.8371 C 0 0 0 0 0 0 2.1776 -6.8367 1.5297 C 0 0 0 0 0 0 3.5126 -7.3928 1.2430 C 0 0 0 0 0 0 4.3014 -6.9627 0.1497 C 0 0 0 0 0 0 5.5725 -7.5243 -0.0817 C 0 0 0 0 0 0 6.0712 -8.5219 0.7762 C 0 0 0 0 0 0 5.2956 -8.9569 1.8666 C 0 0 0 0 0 0 4.0249 -8.3945 2.0964 C 0 0 0 0 0 0 0.0816 -3.5493 -0.8793 S 0 0 0 0 0 0 -3.5593 -2.5283 0.1602 C 0 0 0 0 0 0 -4.0259 -1.7992 1.2775 C 0 0 0 0 0 0 -5.3673 -1.3743 1.3323 C 0 0 0 0 0 0 -6.2476 -1.6783 0.2760 C 0 0 0 0 0 0 -5.7896 -2.4122 -0.8350 C 0 0 0 0 0 0 -4.4489 -2.8390 -0.8940 C 0 0 0 0 0 0 -2.5735 -0.4785 -1.5866 C 0 0 0 0 0 0 -3.3834 0.3484 -1.5302 N 0 0 0 0 0 0 3.2292 4.5318 -8.1252 H 0 0 0 0 0 0 1.0421 3.5359 -8.7704 H 0 0 0 0 0 0 -0.4265 2.5294 -7.0433 H 0 0 0 0 0 0 2.4866 3.5153 -4.0070 H 0 0 0 0 0 0 3.9470 4.5190 -5.7426 H 0 0 0 0 0 0 -1.0111 2.4721 -4.6371 H 0 0 0 0 0 0 0.1616 2.8815 -3.4083 H 0 0 0 0 0 0 1.3767 0.7104 -3.8413 H 0 0 0 0 0 0 0.2006 0.3017 -5.0750 H 0 0 0 0 0 0 -1.2089 0.8928 -2.6896 H 0 0 0 0 0 0 -0.2591 -5.8392 2.0621 H 0 0 0 0 0 0 2.0266 -5.4345 -0.0223 H 0 0 0 0 0 0 1.6726 -7.2600 2.3866 H 0 0 0 0 0 0 3.9494 -6.2007 -0.5280 H 0 0 0 0 0 0 6.1652 -7.1882 -0.9201 H 0 0 0 0 0 0 7.0461 -8.9524 0.5982 H 0 0 0 0 0 0 5.6745 -9.7227 2.5277 H 0 0 0 0 0 0 3.4424 -8.7398 2.9383 H 0 0 0 0 0 0 -3.3603 -1.5668 2.0967 H 0 0 0 0 0 0 -5.7220 -0.8150 2.1859 H 0 0 0 0 0 0 -7.2760 -1.3494 0.3194 H 0 0 0 0 0 0 -6.4684 -2.6466 -1.6423 H 0 0 0 0 0 0 -4.1092 -3.4064 -1.7488 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 9 45 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 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 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 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 3 0 0 0 M END > ZINC03850023 > 52.6961 > 8.49387e-05 > 1 $$$$ ZINC03850052 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.5945 5.1098 -1.1370 C 0 0 0 0 0 0 -0.5267 4.6087 -0.4245 O 0 0 0 0 0 0 -0.3028 3.7646 0.6450 C 0 0 0 0 0 0 0.9918 3.3924 1.0896 C 0 0 0 0 0 0 1.1515 2.5299 2.1900 C 0 0 0 0 0 0 0.0222 2.0327 2.8623 C 0 0 0 0 0 0 -1.2652 2.3976 2.4300 C 0 0 0 0 0 0 -1.4382 3.2531 1.3195 C 0 0 0 0 0 0 -2.7817 3.6555 0.8615 C 0 0 0 0 0 0 -3.8933 2.9172 0.6463 C 0 0 0 0 0 0 -4.0463 1.4656 0.7039 C 0 0 0 0 0 0 -3.1492 0.6664 0.9766 O 0 0 0 0 0 0 -5.3090 1.0696 0.3880 N 0 0 0 0 0 0 -6.2283 2.0554 -0.0276 C 0 0 0 0 0 0 -7.4786 1.8693 -0.5521 C 0 0 0 0 0 0 -8.0275 0.5789 -0.8387 C 0 0 0 0 0 0 -8.5364 -0.4103 -1.1636 N 0 0 0 0 0 0 -8.3603 2.9907 -0.9104 C 0 0 0 0 0 0 -8.3127 4.1193 -0.4246 O 0 0 0 0 0 0 -9.2938 2.6967 -1.8328 N 0 0 0 0 0 0 -10.2804 3.6545 -2.3192 C 0 0 0 0 0 0 -11.2126 3.0061 -3.3524 C 0 0 0 0 0 0 -12.2488 3.9830 -3.8725 C 0 0 0 0 0 0 -13.4973 4.1029 -3.2262 C 0 0 0 0 0 0 -14.4575 5.0144 -3.7066 C 0 0 0 0 0 0 -14.1733 5.8093 -4.8337 C 0 0 0 0 0 0 -12.9277 5.6929 -5.4803 C 0 0 0 0 0 0 -11.9666 4.7818 -5.0008 C 0 0 0 0 0 0 -5.4289 3.6056 0.1842 S 0 0 0 0 0 0 -5.7129 -0.2769 0.6198 C 0 0 0 0 0 0 -6.6171 -0.5676 1.6672 C 0 0 0 0 0 0 -7.0247 -1.8954 1.8996 C 0 0 0 0 0 0 -6.5291 -2.9366 1.0913 C 0 0 0 0 0 0 -5.6216 -2.6526 0.0527 C 0 0 0 0 0 0 -5.2116 -1.3263 -0.1833 C 0 0 0 0 0 0 1.2346 5.7180 -0.4966 H 0 0 0 0 0 0 1.1817 4.3020 -1.5758 H 0 0 0 0 0 0 0.2473 5.7442 -1.9523 H 0 0 0 0 0 0 1.8832 3.7551 0.6025 H 0 0 0 0 0 0 2.1418 2.2504 2.5189 H 0 0 0 0 0 0 0.1399 1.3703 3.7076 H 0 0 0 0 0 0 -2.1247 2.0125 2.9582 H 0 0 0 0 0 0 -2.8880 4.7236 0.7397 H 0 0 0 0 0 0 -9.3418 1.7606 -2.2111 H 0 0 0 0 0 0 -10.8621 4.0357 -1.4775 H 0 0 0 0 0 0 -9.7673 4.5109 -2.7612 H 0 0 0 0 0 0 -10.6360 2.6227 -4.1954 H 0 0 0 0 0 0 -11.7250 2.1482 -2.9143 H 0 0 0 0 0 0 -13.7240 3.4989 -2.3592 H 0 0 0 0 0 0 -15.4127 5.1045 -3.2097 H 0 0 0 0 0 0 -14.9100 6.5088 -5.2015 H 0 0 0 0 0 0 -12.7091 6.3038 -6.3442 H 0 0 0 0 0 0 -11.0129 4.7015 -5.5025 H 0 0 0 0 0 0 -6.9996 0.2234 2.2964 H 0 0 0 0 0 0 -7.7185 -2.1170 2.6975 H 0 0 0 0 0 0 -6.8439 -3.9549 1.2690 H 0 0 0 0 0 0 -5.2387 -3.4534 -0.5633 H 0 0 0 0 0 0 -4.5085 -1.1192 -0.9776 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 29 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 30 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 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 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03850052 > 58.7106 > 8.64678e-05 > 1 $$$$ ZINC03850055 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.4305 3.5804 -0.2319 C 0 0 0 0 0 0 2.0789 3.9617 -0.4404 O 0 0 0 0 0 0 1.0895 3.0159 -0.2588 C 0 0 0 0 0 0 1.3554 1.6751 0.1198 C 0 0 0 0 0 0 0.3038 0.7578 0.2981 C 0 0 0 0 0 0 -1.0250 1.1670 0.0980 C 0 0 0 0 0 0 -1.2991 2.4940 -0.2781 C 0 0 0 0 0 0 -0.2522 3.4265 -0.4606 C 0 0 0 0 0 0 -0.5186 4.8307 -0.8334 C 0 0 0 0 0 0 -1.5693 5.6084 -0.4925 C 0 0 0 0 0 0 -1.7226 6.9794 -0.9536 C 0 0 0 0 0 0 -0.9255 7.5473 -1.7047 O 0 0 0 0 0 0 -2.8535 7.5650 -0.4765 N 0 0 0 0 0 0 -3.7225 6.7780 0.3094 C 0 0 0 0 0 0 -4.9853 7.0941 0.7330 C 0 0 0 0 0 0 -5.6592 8.2969 0.3483 C 0 0 0 0 0 0 -6.3136 9.2061 0.0516 N 0 0 0 0 0 0 -5.7874 6.1986 1.5833 C 0 0 0 0 0 0 -5.3459 5.2882 2.2818 O 0 0 0 0 0 0 -7.1086 6.4516 1.5770 N 0 0 0 0 0 0 -8.0818 5.6961 2.3579 C 0 0 0 0 0 0 -9.5000 6.2446 2.1471 C 0 0 0 0 0 0 -10.5304 5.4741 2.9491 C 0 0 0 0 0 0 -11.1654 4.3453 2.3892 C 0 0 0 0 0 0 -12.1187 3.6270 3.1368 C 0 0 0 0 0 0 -12.4400 4.0337 4.4462 C 0 0 0 0 0 0 -11.8072 5.1592 5.0083 C 0 0 0 0 0 0 -10.8538 5.8783 4.2617 C 0 0 0 0 0 0 -2.8930 5.2540 0.5952 S 0 0 0 0 0 0 -3.0544 8.9656 -0.6414 C 0 0 0 0 0 0 -3.3280 9.5075 -1.9178 C 0 0 0 0 0 0 -3.5297 10.8931 -2.0675 C 0 0 0 0 0 0 -3.4553 11.7423 -0.9466 C 0 0 0 0 0 0 -3.1740 11.2083 0.3256 C 0 0 0 0 0 0 -2.9717 9.8233 0.4797 C 0 0 0 0 0 0 3.7332 2.7910 -0.9211 H 0 0 0 0 0 0 4.0770 4.4393 -0.4116 H 0 0 0 0 0 0 3.5984 3.2513 0.7944 H 0 0 0 0 0 0 2.3616 1.3225 0.2834 H 0 0 0 0 0 0 0.5180 -0.2608 0.5874 H 0 0 0 0 0 0 -1.8350 0.4643 0.2303 H 0 0 0 0 0 0 -2.3258 2.7795 -0.4450 H 0 0 0 0 0 0 0.2160 5.2570 -1.5041 H 0 0 0 0 0 0 -7.4668 7.2140 1.0178 H 0 0 0 0 0 0 -8.0393 4.6438 2.0701 H 0 0 0 0 0 0 -7.8151 5.7445 3.4156 H 0 0 0 0 0 0 -9.5455 7.2967 2.4328 H 0 0 0 0 0 0 -9.7706 6.2005 1.0911 H 0 0 0 0 0 0 -10.9240 4.0240 1.3862 H 0 0 0 0 0 0 -12.6033 2.7628 2.7061 H 0 0 0 0 0 0 -13.1710 3.4820 5.0195 H 0 0 0 0 0 0 -12.0529 5.4706 6.0133 H 0 0 0 0 0 0 -10.3721 6.7393 4.7026 H 0 0 0 0 0 0 -3.3799 8.8653 -2.7856 H 0 0 0 0 0 0 -3.7408 11.3054 -3.0436 H 0 0 0 0 0 0 -3.6122 12.8049 -1.0637 H 0 0 0 0 0 0 -3.1139 11.8629 1.1830 H 0 0 0 0 0 0 -2.7505 9.4245 1.4596 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 29 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 30 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 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 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03850055 > 54.6951 > 0.000142389 > 1 $$$$ ZINC03850119 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.2078 -0.7605 0.9358 C 0 0 0 0 0 0 -2.4690 0.6210 0.7372 O 0 0 0 0 0 0 -1.4231 1.4309 0.3531 C 0 0 0 0 0 0 -1.7065 2.7978 0.1723 C 0 0 0 0 0 0 -0.6991 3.7002 -0.2192 C 0 0 0 0 0 0 0.6208 3.2507 -0.4435 C 0 0 0 0 0 0 0.9059 1.8815 -0.2615 C 0 0 0 0 0 0 -0.1003 0.9775 0.1311 C 0 0 0 0 0 0 1.7260 4.1468 -0.8297 C 0 0 0 0 0 0 1.8961 5.4559 -0.5413 C 0 0 0 0 0 0 3.0339 6.2276 -1.0167 C 0 0 0 0 0 0 3.9337 5.7617 -1.7204 O 0 0 0 0 0 0 2.9916 7.5240 -0.6084 N 0 0 0 0 0 0 1.8685 7.9437 0.1358 C 0 0 0 0 0 0 1.5268 9.2217 0.4870 C 0 0 0 0 0 0 2.2591 10.3731 0.0547 C 0 0 0 0 0 0 2.7439 11.3679 -0.2890 N 0 0 0 0 0 0 0.3415 9.5316 1.3028 C 0 0 0 0 0 0 -0.2366 8.7460 2.0512 O 0 0 0 0 0 0 -0.0941 10.8002 1.2021 N 0 0 0 0 0 0 -1.2419 11.3226 1.9350 C 0 0 0 0 0 0 -1.4705 12.8061 1.6130 C 0 0 0 0 0 0 -2.6594 13.3723 2.3644 C 0 0 0 0 0 0 -3.9501 13.3122 1.7977 C 0 0 0 0 0 0 -5.0550 13.8335 2.4986 C 0 0 0 0 0 0 -4.8738 14.4158 3.7680 C 0 0 0 0 0 0 -3.5870 14.4762 4.3368 C 0 0 0 0 0 0 -2.4814 13.9553 3.6369 C 0 0 0 0 0 0 0.9293 6.4971 0.4796 S 0 0 0 0 0 0 4.1244 8.3673 -0.7954 C 0 0 0 0 0 0 4.4942 8.7984 -2.0897 C 0 0 0 0 0 0 5.6133 9.6355 -2.2615 C 0 0 0 0 0 0 6.3688 10.0420 -1.1448 C 0 0 0 0 0 0 6.0096 9.6080 0.1457 C 0 0 0 0 0 0 4.8912 8.7708 0.3221 C 0 0 0 0 0 0 -1.8614 -1.2366 0.0176 H 0 0 0 0 0 0 -1.4718 -0.9174 1.7255 H 0 0 0 0 0 0 -3.1277 -1.2603 1.2390 H 0 0 0 0 0 0 -2.7120 3.1572 0.3349 H 0 0 0 0 0 0 -0.9667 4.7347 -0.3639 H 0 0 0 0 0 0 1.9098 1.5140 -0.4184 H 0 0 0 0 0 0 0.1705 -0.0592 0.2569 H 0 0 0 0 0 0 2.4669 3.6841 -1.4686 H 0 0 0 0 0 0 0.3966 11.4492 0.6020 H 0 0 0 0 0 0 -2.1304 10.7416 1.6797 H 0 0 0 0 0 0 -1.0781 11.1931 3.0067 H 0 0 0 0 0 0 -0.5835 13.3894 1.8652 H 0 0 0 0 0 0 -1.6337 12.9411 0.5428 H 0 0 0 0 0 0 -4.0999 12.8653 0.8254 H 0 0 0 0 0 0 -6.0425 13.7859 2.0628 H 0 0 0 0 0 0 -5.7218 14.8150 4.3056 H 0 0 0 0 0 0 -3.4482 14.9218 5.3112 H 0 0 0 0 0 0 -1.4983 14.0043 4.0829 H 0 0 0 0 0 0 3.9252 8.4868 -2.9541 H 0 0 0 0 0 0 5.8932 9.9662 -3.2513 H 0 0 0 0 0 0 7.2259 10.6862 -1.2790 H 0 0 0 0 0 0 6.5932 9.9190 1.0001 H 0 0 0 0 0 0 4.6276 8.4392 1.3164 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 29 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 30 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 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 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03850119 > 51.4287 > 0.000121574 > 1 $$$$ ZINC03850221 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -8.7721 -6.4306 -7.0024 C 0 0 0 0 0 0 -8.3348 -6.3273 -5.5557 C 0 0 0 0 0 0 -8.6573 -7.3454 -4.6364 C 0 0 0 0 0 0 -8.2446 -7.2356 -3.2955 C 0 0 0 0 0 0 -7.5104 -6.1120 -2.8685 C 0 0 0 0 0 0 -7.1804 -5.0818 -3.7843 C 0 0 0 0 0 0 -7.5997 -5.2043 -5.1243 C 0 0 0 0 0 0 -6.4672 -3.9490 -3.4570 O 0 0 0 0 0 0 -6.0329 -3.7907 -2.1145 C 0 0 0 0 0 0 -5.2726 -2.4651 -2.0038 C 0 0 0 0 0 0 -4.7572 -2.2000 -0.5820 C 0 0 0 0 0 0 -4.0398 -0.9421 -0.5008 N 0 0 0 0 0 0 -2.6713 -0.8006 -0.7001 C 0 0 0 0 0 0 -2.3223 0.5128 -0.5362 C 0 0 0 0 0 0 -3.5176 1.2404 -0.2327 C 0 0 0 0 0 0 -4.5925 0.3023 -0.2166 C 0 0 0 0 0 0 -5.9162 0.7042 0.0487 C 0 0 0 0 0 0 -6.1957 2.0589 0.3076 C 0 0 0 0 0 0 -5.1509 3.0026 0.3001 C 0 0 0 0 0 0 -3.8274 2.5955 0.0326 C 0 0 0 0 0 0 -0.9878 1.1329 -0.6635 C 0 0 0 0 0 0 0.2679 0.7293 -0.3089 C 0 0 0 0 0 0 0.5587 -0.4817 0.4715 C 0 0 0 0 0 0 -0.2901 -1.3299 0.9483 N 0 0 0 0 0 0 1.9198 -0.6813 0.7098 N 0 0 0 0 0 0 2.9138 0.1812 0.2705 C 0 0 0 0 0 0 2.7032 1.2640 -0.4046 N 0 0 0 0 0 0 1.3896 1.6188 -0.7321 C 0 0 0 0 0 0 1.2041 2.6585 -1.3655 O 0 0 0 0 0 0 4.4945 -0.4801 0.8080 S 0 0 0 0 0 0 3.6050 -1.8248 1.5517 C 0 0 0 0 0 0 2.3307 -1.7552 1.3999 N 0 0 0 0 0 0 4.2173 -2.9510 2.2898 C 0 0 0 0 0 0 5.6150 -3.0024 2.4608 C 0 0 0 0 0 0 6.1567 -4.0904 3.1685 C 0 0 0 0 0 0 5.2853 -5.0733 3.6715 C 0 0 0 0 0 0 3.9487 -5.0251 3.5085 N 0 0 0 0 0 0 3.4227 -3.9844 2.8314 C 0 0 0 0 0 0 -9.4105 -5.5866 -7.2649 H 0 0 0 0 0 0 -7.9032 -6.4223 -7.6609 H 0 0 0 0 0 0 -9.3299 -7.3490 -7.1873 H 0 0 0 0 0 0 -9.2203 -8.2119 -4.9526 H 0 0 0 0 0 0 -8.4921 -8.0162 -2.5911 H 0 0 0 0 0 0 -7.2126 -6.0650 -1.8327 H 0 0 0 0 0 0 -7.3504 -4.4212 -5.8254 H 0 0 0 0 0 0 -5.3788 -4.6164 -1.8298 H 0 0 0 0 0 0 -6.8899 -3.7822 -1.4391 H 0 0 0 0 0 0 -5.9258 -1.6490 -2.3153 H 0 0 0 0 0 0 -4.4350 -2.4715 -2.7023 H 0 0 0 0 0 0 -4.0900 -3.0015 -0.2617 H 0 0 0 0 0 0 -5.5832 -2.1796 0.1300 H 0 0 0 0 0 0 -2.0480 -1.6515 -0.9333 H 0 0 0 0 0 0 -6.7118 -0.0241 0.0498 H 0 0 0 0 0 0 -7.2094 2.3749 0.5116 H 0 0 0 0 0 0 -5.3645 4.0434 0.5003 H 0 0 0 0 0 0 -3.0316 3.3244 0.0306 H 0 0 0 0 0 0 -1.0729 2.0552 -1.2195 H 0 0 0 0 0 0 0.2148 -2.0443 1.4560 H 0 0 0 0 0 0 6.2713 -2.2395 2.0686 H 0 0 0 0 0 0 7.2220 -4.1748 3.3261 H 0 0 0 0 0 0 5.6721 -5.9203 4.2188 H 0 0 0 0 0 0 2.3472 -3.9940 2.7292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC03850221 > 32.9369 > 0.00010586 > 1 $$$$ ZINC03850256 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.3597 -10.4470 -3.5706 C 0 0 0 0 0 0 -0.0375 -10.2319 -2.1025 C 0 0 0 0 0 0 0.9842 -10.8867 -1.1591 C 0 0 0 0 0 0 -0.2192 -8.7374 -1.7892 C 0 0 0 0 0 0 -0.7520 -8.6028 -0.4790 O 0 0 0 0 0 0 -0.9778 -7.3349 0.0098 C 0 0 0 0 0 0 -1.4962 -7.2396 1.3156 C 0 0 0 0 0 0 -1.7583 -5.9849 1.8991 C 0 0 0 0 0 0 -1.4954 -4.7953 1.1873 C 0 0 0 0 0 0 -0.9907 -4.8855 -0.1312 C 0 0 0 0 0 0 -0.7297 -6.1421 -0.7134 C 0 0 0 0 0 0 -1.7920 -3.4650 1.8203 C 0 0 0 0 0 0 -2.6998 -3.3551 2.6425 O 0 0 0 0 0 0 -0.9463 -2.4834 1.4715 N 0 0 0 0 0 0 -0.8996 -1.1359 1.8546 C 0 0 0 0 0 0 -1.9333 -0.4571 2.4282 C 0 0 0 0 0 0 -2.1461 0.9107 2.8040 C 0 0 0 0 0 0 -2.9031 1.4730 3.7944 C 0 0 0 0 0 0 -2.7121 2.8800 3.7069 C 0 0 0 0 0 0 -1.8503 3.0781 2.6671 C 0 0 0 0 0 0 -1.4966 1.8889 2.1096 O 0 0 0 0 0 0 0.4071 -0.5668 1.5366 C 0 0 0 0 0 0 1.1389 -1.0139 0.6522 O 0 0 0 0 0 0 0.8028 0.4301 2.3332 N 0 0 0 0 0 0 2.0679 1.1490 2.2177 C 0 0 0 0 0 0 2.0496 2.1545 1.0541 C 0 0 0 0 0 0 3.3377 2.9002 0.9300 C 0 0 0 0 0 0 4.2933 2.5089 0.0677 N 0 0 0 0 0 0 4.2206 1.7178 -0.5518 H 0 0 0 0 0 0 5.3528 3.3870 0.2123 C 0 0 0 0 0 0 6.6146 3.5092 -0.3952 C 0 0 0 0 0 0 7.4673 4.5558 0.0109 C 0 0 0 0 0 0 7.0530 5.4607 1.0119 C 0 0 0 0 0 0 5.7834 5.3273 1.6153 C 0 0 0 0 0 0 4.9129 4.2893 1.2255 C 0 0 0 0 0 0 3.6419 3.9641 1.6707 N 0 0 0 0 0 0 1.3168 -9.9757 -3.7968 H 0 0 0 0 0 0 0.4484 -11.5087 -3.8029 H 0 0 0 0 0 0 -0.3861 -10.0265 -4.2460 H 0 0 0 0 0 0 -1.0000 -10.7217 -1.9464 H 0 0 0 0 0 0 1.9698 -10.4317 -1.2617 H 0 0 0 0 0 0 0.6797 -10.7823 -0.1170 H 0 0 0 0 0 0 1.0848 -11.9528 -1.3636 H 0 0 0 0 0 0 -0.9072 -8.2917 -2.5096 H 0 0 0 0 0 0 0.7383 -8.2198 -1.8695 H 0 0 0 0 0 0 -1.6978 -8.1420 1.8743 H 0 0 0 0 0 0 -2.1630 -5.9358 2.9005 H 0 0 0 0 0 0 -0.8083 -3.9950 -0.7153 H 0 0 0 0 0 0 -0.3441 -6.1640 -1.7211 H 0 0 0 0 0 0 -0.1683 -2.7483 0.8820 H 0 0 0 0 0 0 -2.8338 -1.0182 2.6158 H 0 0 0 0 0 0 -3.5201 0.9339 4.4994 H 0 0 0 0 0 0 -3.1507 3.6499 4.3255 H 0 0 0 0 0 0 -1.4082 3.9540 2.2127 H 0 0 0 0 0 0 0.1323 0.7599 3.0139 H 0 0 0 0 0 0 2.2567 1.6761 3.1537 H 0 0 0 0 0 0 2.8877 0.4397 2.0901 H 0 0 0 0 0 0 1.8412 1.6475 0.1113 H 0 0 0 0 0 0 1.2463 2.8781 1.1990 H 0 0 0 0 0 0 6.9289 2.8157 -1.1598 H 0 0 0 0 0 0 8.4425 4.6673 -0.4445 H 0 0 0 0 0 0 7.7119 6.2614 1.3192 H 0 0 0 0 0 0 5.4614 6.0152 2.3809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 M END > ZINC03850256 > -19.6492 > 0.000110488 > 1 $$$$ ZINC03850256 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.4697 -10.4417 -0.5513 C 0 0 0 0 0 0 1.4525 -9.3214 -0.1794 C 0 0 0 0 0 0 2.6436 -9.2967 -1.1506 C 0 0 0 0 0 0 0.7435 -7.9583 -0.1189 C 0 0 0 0 0 0 1.6487 -6.9899 0.3943 O 0 0 0 0 0 0 1.2168 -5.6886 0.5197 C 0 0 0 0 0 0 2.1442 -4.7606 1.0301 C 0 0 0 0 0 0 1.7946 -3.4068 1.1933 C 0 0 0 0 0 0 0.5075 -2.9516 0.8358 C 0 0 0 0 0 0 -0.4346 -3.8828 0.3402 C 0 0 0 0 0 0 -0.0824 -5.2381 0.1790 C 0 0 0 0 0 0 0.1552 -1.5052 1.0253 C 0 0 0 0 0 0 0.6686 -0.8531 1.9377 O 0 0 0 0 0 0 -0.6878 -0.9906 0.1097 N 0 0 0 0 0 0 -1.0469 0.3597 -0.0230 C 0 0 0 0 0 0 -2.3386 0.6780 -0.2770 C 0 0 0 0 0 0 -3.0173 1.9183 -0.5247 C 0 0 0 0 0 0 -4.3491 2.2237 -0.5908 C 0 0 0 0 0 0 -4.4373 3.6181 -0.8569 C 0 0 0 0 0 0 -3.1512 4.0683 -0.9308 C 0 0 0 0 0 0 -2.2771 3.0468 -0.7225 O 0 0 0 0 0 0 0.0102 1.3609 0.0799 C 0 0 0 0 0 0 1.0643 1.3404 -0.5579 O 0 0 0 0 0 0 -0.1839 2.2172 1.0886 N 0 0 0 0 0 0 0.7850 3.2049 1.5632 C 0 0 0 0 0 0 1.6032 2.7234 2.7887 C 0 0 0 0 0 0 2.6235 1.6443 2.5306 C 0 0 0 0 0 0 3.3838 1.0297 3.4841 N 0 0 0 0 0 0 3.3244 1.2312 4.4735 H 0 0 0 0 0 0 4.1902 0.0591 2.8914 C 0 0 0 0 0 0 5.1049 -0.8403 3.4321 C 0 0 0 0 0 0 5.7438 -1.7146 2.5249 C 0 0 0 0 0 0 5.4660 -1.6728 1.1417 C 0 0 0 0 0 0 4.5389 -0.7528 0.6061 C 0 0 0 0 0 0 3.9195 0.1032 1.5105 C 0 0 0 0 0 0 0.0419 -10.2843 -1.5420 H 0 0 0 0 0 0 0.9637 -11.4140 -0.5542 H 0 0 0 0 0 0 -0.3537 -10.4976 0.1616 H 0 0 0 0 0 0 1.8372 -9.5398 0.8180 H 0 0 0 0 0 0 2.3228 -9.0760 -2.1690 H 0 0 0 0 0 0 3.3721 -8.5386 -0.8615 H 0 0 0 0 0 0 3.1610 -10.2564 -1.1648 H 0 0 0 0 0 0 -0.1275 -8.0260 0.5352 H 0 0 0 0 0 0 0.3985 -7.6728 -1.1142 H 0 0 0 0 0 0 3.1334 -5.0984 1.3028 H 0 0 0 0 0 0 2.5219 -2.7167 1.5958 H 0 0 0 0 0 0 -1.4401 -3.5782 0.0899 H 0 0 0 0 0 0 -0.8299 -5.9171 -0.2028 H 0 0 0 0 0 0 -1.0720 -1.6316 -0.5655 H 0 0 0 0 0 0 -3.0210 -0.1583 -0.3279 H 0 0 0 0 0 0 -5.1673 1.5283 -0.4679 H 0 0 0 0 0 0 -5.3292 4.2159 -0.9830 H 0 0 0 0 0 0 -2.7040 5.0349 -1.1168 H 0 0 0 0 0 0 -1.0867 2.1744 1.5413 H 0 0 0 0 0 0 1.4457 3.5339 0.7583 H 0 0 0 0 0 0 0.2127 4.0884 1.8489 H 0 0 0 0 0 0 2.1294 3.5810 3.2102 H 0 0 0 0 0 0 0.9208 2.3771 3.5663 H 0 0 0 0 0 0 5.3236 -0.8897 4.4897 H 0 0 0 0 0 0 6.4618 -2.4364 2.8957 H 0 0 0 0 0 0 5.9751 -2.3624 0.4789 H 0 0 0 0 0 0 4.3267 -0.7275 -0.4543 H 0 0 0 0 0 0 2.9680 1.0980 1.3310 N 0 3 0 0 0 0 2.4562 1.2953 0.4627 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 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 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 63 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03850256 > 6.94428 > 9.79612e-05 > 1 $$$$ ZINC03850450 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.7887 1.5240 5.1859 C 0 0 0 0 0 0 -2.5268 1.1978 4.3854 C 0 0 0 0 0 0 -2.4038 2.1528 3.3423 O 0 0 0 0 0 0 -1.3125 2.0769 2.4995 C 0 0 0 0 0 0 -0.3268 1.0607 2.5842 C 0 0 0 0 0 0 0.7597 1.0398 1.6902 C 0 0 0 0 0 0 0.8729 2.0295 0.6991 C 0 0 0 0 0 0 -0.1007 3.0400 0.6062 C 0 0 0 0 0 0 -1.1902 3.0773 1.5046 C 0 0 0 0 0 0 -2.2268 4.1239 1.4171 C 0 0 0 0 0 0 -2.1141 5.4607 1.2518 C 0 0 0 0 0 0 -0.9014 6.2767 1.2446 C 0 0 0 0 0 0 0.2374 5.8483 1.4367 O 0 0 0 0 0 0 -1.1646 7.5922 1.0028 N 0 0 0 0 0 0 -2.5143 7.9386 0.7540 C 0 0 0 0 0 0 -3.0919 9.1015 0.3323 C 0 0 0 0 0 0 -4.5147 9.2126 0.2592 C 0 0 0 0 0 0 -5.6715 9.2293 0.1897 N 0 0 0 0 0 0 -2.4161 10.3166 -0.0988 C 0 0 0 0 0 0 -2.6666 11.4404 0.3272 O 0 0 0 0 0 0 -1.4917 10.1090 -1.0479 N 0 0 0 0 0 0 -0.6437 11.1680 -1.5813 C 0 0 0 0 0 0 0.3318 10.6197 -2.6317 C 0 0 0 0 0 0 1.2571 11.6963 -3.1629 C 0 0 0 0 0 0 0.9816 12.3291 -4.3935 C 0 0 0 0 0 0 1.8428 13.3315 -4.8808 C 0 0 0 0 0 0 2.9807 13.7053 -4.1400 C 0 0 0 0 0 0 3.2571 13.0771 -2.9104 C 0 0 0 0 0 0 2.3969 12.0746 -2.4222 C 0 0 0 0 0 0 -3.4857 6.5279 1.1007 S 0 0 0 0 0 0 -0.1401 8.5736 1.1963 C 0 0 0 0 0 0 1.0510 8.5355 0.4317 C 0 0 0 0 0 0 2.0499 9.5099 0.6195 C 0 0 0 0 0 0 1.8685 10.5306 1.5714 C 0 0 0 0 0 0 0.6942 10.5680 2.3466 C 0 0 0 0 0 0 -0.3023 9.5894 2.1675 C 0 0 0 0 0 0 -4.6741 1.4835 4.5512 H 0 0 0 0 0 0 -3.9277 0.8157 6.0026 H 0 0 0 0 0 0 -3.7296 2.5244 5.6150 H 0 0 0 0 0 0 -2.6044 0.1906 3.9731 H 0 0 0 0 0 0 -1.6561 1.2353 5.0421 H 0 0 0 0 0 0 -0.3796 0.2820 3.3287 H 0 0 0 0 0 0 1.5066 0.2629 1.7653 H 0 0 0 0 0 0 1.7058 2.0166 0.0112 H 0 0 0 0 0 0 -0.0041 3.7912 -0.1629 H 0 0 0 0 0 0 -3.2321 3.7286 1.4319 H 0 0 0 0 0 0 -1.3268 9.1691 -1.3689 H 0 0 0 0 0 0 -1.2654 11.9524 -2.0173 H 0 0 0 0 0 0 -0.0891 11.6252 -0.7591 H 0 0 0 0 0 0 0.9415 9.8226 -2.2054 H 0 0 0 0 0 0 -0.2184 10.1768 -3.4630 H 0 0 0 0 0 0 0.1095 12.0526 -4.9684 H 0 0 0 0 0 0 1.6295 13.8155 -5.8229 H 0 0 0 0 0 0 3.6400 14.4753 -4.5139 H 0 0 0 0 0 0 4.1283 13.3662 -2.3405 H 0 0 0 0 0 0 2.6132 11.6015 -1.4753 H 0 0 0 0 0 0 1.2089 7.7527 -0.2967 H 0 0 0 0 0 0 2.9584 9.4714 0.0357 H 0 0 0 0 0 0 2.6338 11.2800 1.7149 H 0 0 0 0 0 0 0.5570 11.3484 3.0815 H 0 0 0 0 0 0 -1.1968 9.6325 2.7729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 30 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 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03850450 > 56.9348 > 6.52887e-05 > 1 $$$$ ZINC03850452 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.6664 7.1674 5.1410 C 0 0 0 0 0 0 -1.9501 7.9401 4.0322 C 0 0 0 0 0 0 -1.7339 7.0544 2.9440 O 0 0 0 0 0 0 -1.0906 7.5280 1.8178 C 0 0 0 0 0 0 -0.6382 8.8654 1.6824 C 0 0 0 0 0 0 0.0190 9.2852 0.5116 C 0 0 0 0 0 0 0.2300 8.3763 -0.5386 C 0 0 0 0 0 0 -0.2153 7.0482 -0.4143 C 0 0 0 0 0 0 -0.8768 6.6129 0.7569 C 0 0 0 0 0 0 -1.3329 5.2178 0.9190 C 0 0 0 0 0 0 -0.7588 4.0861 0.4563 C 0 0 0 0 0 0 -1.3297 2.7639 0.6691 C 0 0 0 0 0 0 -2.3903 2.5649 1.2664 O 0 0 0 0 0 0 -0.5767 1.7725 0.1159 N 0 0 0 0 0 0 0.5592 2.1751 -0.6278 C 0 0 0 0 0 0 1.4177 1.4754 -1.4258 C 0 0 0 0 0 0 2.5601 2.1204 -1.9923 C 0 0 0 0 0 0 3.4476 2.7083 -2.4507 N 0 0 0 0 0 0 1.3140 0.0783 -1.8213 C 0 0 0 0 0 0 2.2203 -0.7432 -1.7167 O 0 0 0 0 0 0 0.1250 -0.2427 -2.3521 N 0 0 0 0 0 0 -0.2289 -1.5980 -2.7559 C 0 0 0 0 0 0 -1.6617 -1.6564 -3.3027 C 0 0 0 0 0 0 -2.0667 -3.0670 -3.6819 C 0 0 0 0 0 0 -2.0046 -3.4889 -5.0268 C 0 0 0 0 0 0 -2.3785 -4.8019 -5.3733 C 0 0 0 0 0 0 -2.8143 -5.6973 -4.3775 C 0 0 0 0 0 0 -2.8752 -5.2798 -3.0340 C 0 0 0 0 0 0 -2.5018 -3.9671 -2.6864 C 0 0 0 0 0 0 0.7680 3.8930 -0.3747 S 0 0 0 0 0 0 -0.8363 0.4060 0.4539 C 0 0 0 0 0 0 -2.0849 -0.1893 0.1516 C 0 0 0 0 0 0 -2.3295 -1.5370 0.4779 C 0 0 0 0 0 0 -1.3304 -2.3019 1.1082 C 0 0 0 0 0 0 -0.0912 -1.7146 1.4259 C 0 0 0 0 0 0 0.1528 -0.3645 1.1091 C 0 0 0 0 0 0 -2.0669 6.3205 5.4752 H 0 0 0 0 0 0 -2.8564 7.8062 6.0034 H 0 0 0 0 0 0 -3.6240 6.7815 4.7906 H 0 0 0 0 0 0 -0.9998 8.3232 4.4074 H 0 0 0 0 0 0 -2.5639 8.7862 3.7195 H 0 0 0 0 0 0 -0.7807 9.5929 2.4660 H 0 0 0 0 0 0 0.3601 10.3062 0.4195 H 0 0 0 0 0 0 0.7307 8.6970 -1.4409 H 0 0 0 0 0 0 -0.0600 6.3739 -1.2418 H 0 0 0 0 0 0 -2.2742 5.1191 1.4439 H 0 0 0 0 0 0 -0.5848 0.4680 -2.4214 H 0 0 0 0 0 0 0.4768 -1.9533 -3.5092 H 0 0 0 0 0 0 -0.1308 -2.2612 -1.8937 H 0 0 0 0 0 0 -2.3680 -1.2842 -2.5601 H 0 0 0 0 0 0 -1.7599 -1.0080 -4.1744 H 0 0 0 0 0 0 -1.6685 -2.8112 -5.7984 H 0 0 0 0 0 0 -2.3295 -5.1233 -6.4036 H 0 0 0 0 0 0 -3.0997 -6.7047 -4.6439 H 0 0 0 0 0 0 -3.2066 -5.9677 -2.2696 H 0 0 0 0 0 0 -2.5463 -3.6565 -1.6525 H 0 0 0 0 0 0 -2.8653 0.3873 -0.3248 H 0 0 0 0 0 0 -3.2866 -1.9830 0.2480 H 0 0 0 0 0 0 -1.5166 -3.3370 1.3572 H 0 0 0 0 0 0 0.6744 -2.3003 1.9146 H 0 0 0 0 0 0 1.1097 0.0704 1.3619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 30 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 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03850452 > 52.7802 > 7.1698e-05 > 1 $$$$ ZINC03850454 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.1519 5.2179 -2.0340 C 0 0 0 0 0 0 1.2393 4.6598 -0.6127 C 0 0 0 0 0 0 -0.0746 4.3419 -0.1795 O 0 0 0 0 0 0 -0.2435 3.7874 1.0739 C 0 0 0 0 0 0 0.8231 3.5661 1.9822 C 0 0 0 0 0 0 0.5815 2.9996 3.2474 C 0 0 0 0 0 0 -0.7273 2.6516 3.6225 C 0 0 0 0 0 0 -1.7915 2.8692 2.7294 C 0 0 0 0 0 0 -1.5599 3.4277 1.4527 C 0 0 0 0 0 0 -2.6649 3.6711 0.5052 C 0 0 0 0 0 0 -3.7100 2.8893 0.1535 C 0 0 0 0 0 0 -3.9724 1.5010 0.5234 C 0 0 0 0 0 0 -3.2272 0.7942 1.2040 O 0 0 0 0 0 0 -5.1510 1.0493 0.0152 N 0 0 0 0 0 0 -5.9370 1.9500 -0.7337 C 0 0 0 0 0 0 -7.2200 1.7747 -1.1768 C 0 0 0 0 0 0 -8.0100 0.6264 -0.8509 C 0 0 0 0 0 0 -8.7509 -0.2271 -0.5949 N 0 0 0 0 0 0 -7.9229 2.7790 -1.9913 C 0 0 0 0 0 0 -7.3858 3.6494 -2.6735 O 0 0 0 0 0 0 -9.2642 2.6791 -1.9714 N 0 0 0 0 0 0 -10.1528 3.5614 -2.7192 C 0 0 0 0 0 0 -11.6224 3.1760 -2.4989 C 0 0 0 0 0 0 -12.5665 4.0795 -3.2676 C 0 0 0 0 0 0 -13.0531 5.2643 -2.6757 C 0 0 0 0 0 0 -13.9259 6.1059 -3.3923 C 0 0 0 0 0 0 -14.3148 5.7668 -4.7026 C 0 0 0 0 0 0 -13.8301 4.5856 -5.2966 C 0 0 0 0 0 0 -12.9572 3.7432 -4.5810 C 0 0 0 0 0 0 -4.9665 3.3994 -0.9446 S 0 0 0 0 0 0 -5.4849 -0.3330 0.1066 C 0 0 0 0 0 0 -5.8197 -0.9108 1.3523 C 0 0 0 0 0 0 -6.1533 -2.2767 1.4295 C 0 0 0 0 0 0 -6.1502 -3.0708 0.2666 C 0 0 0 0 0 0 -5.8084 -2.5018 -0.9753 C 0 0 0 0 0 0 -5.4743 -1.1363 -1.0570 C 0 0 0 0 0 0 0.7126 4.4865 -2.7127 H 0 0 0 0 0 0 0.5335 6.1152 -2.0629 H 0 0 0 0 0 0 2.1400 5.4779 -2.4136 H 0 0 0 0 0 0 1.6884 5.4042 0.0466 H 0 0 0 0 0 0 1.8693 3.7689 -0.6066 H 0 0 0 0 0 0 1.8408 3.8223 1.7328 H 0 0 0 0 0 0 1.4014 2.8323 3.9305 H 0 0 0 0 0 0 -0.9171 2.2158 4.5927 H 0 0 0 0 0 0 -2.7924 2.6015 3.0325 H 0 0 0 0 0 0 -2.6497 4.6638 0.0794 H 0 0 0 0 0 0 -9.7008 1.9480 -1.4265 H 0 0 0 0 0 0 -9.9846 4.5943 -2.4080 H 0 0 0 0 0 0 -9.9073 3.5085 -3.7818 H 0 0 0 0 0 0 -11.7934 2.1433 -2.8071 H 0 0 0 0 0 0 -11.8727 3.2261 -1.4382 H 0 0 0 0 0 0 -12.7586 5.5344 -1.6717 H 0 0 0 0 0 0 -14.2968 7.0128 -2.9371 H 0 0 0 0 0 0 -14.9840 6.4130 -5.2522 H 0 0 0 0 0 0 -14.1274 4.3260 -6.3024 H 0 0 0 0 0 0 -12.5888 2.8402 -5.0464 H 0 0 0 0 0 0 -5.8179 -0.3117 2.2517 H 0 0 0 0 0 0 -6.4110 -2.7164 2.3822 H 0 0 0 0 0 0 -6.4080 -4.1183 0.3281 H 0 0 0 0 0 0 -5.8029 -3.1147 -1.8650 H 0 0 0 0 0 0 -5.2072 -0.7109 -2.0140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 30 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 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03850454 > 56.7553 > 8.33105e-05 > 1 $$$$ ZINC03850456 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.1001 7.9033 -1.4677 C 0 0 0 0 0 0 -5.7763 8.5273 -1.0233 C 0 0 0 0 0 0 -4.7837 7.5125 -1.0325 O 0 0 0 0 0 0 -3.4946 7.8380 -0.6597 C 0 0 0 0 0 0 -3.1021 9.1443 -0.2709 C 0 0 0 0 0 0 -1.7736 9.4117 0.1068 C 0 0 0 0 0 0 -0.8211 8.3793 0.0986 C 0 0 0 0 0 0 -1.2001 7.0808 -0.2858 C 0 0 0 0 0 0 -2.5316 6.7980 -0.6679 C 0 0 0 0 0 0 -2.9580 5.4374 -1.0534 C 0 0 0 0 0 0 -2.5120 4.2503 -0.5880 C 0 0 0 0 0 0 -3.0057 2.9722 -1.0762 C 0 0 0 0 0 0 -3.8553 2.8545 -1.9630 O 0 0 0 0 0 0 -2.4153 1.9157 -0.4561 N 0 0 0 0 0 0 -1.3993 2.1871 0.4853 C 0 0 0 0 0 0 -0.5522 1.2937 1.0838 C 0 0 0 0 0 0 -0.5304 -0.0998 0.7575 C 0 0 0 0 0 0 -0.3899 -1.2268 0.5270 N 0 0 0 0 0 0 0.4520 1.6952 2.0830 C 0 0 0 0 0 0 0.4307 2.7320 2.7435 O 0 0 0 0 0 0 1.4471 0.8090 2.2676 N 0 0 0 0 0 0 2.5364 1.0005 3.2185 C 0 0 0 0 0 0 3.4957 -0.1979 3.2035 C 0 0 0 0 0 0 4.6380 -0.0215 4.1847 C 0 0 0 0 0 0 5.8331 0.6073 3.7759 C 0 0 0 0 0 0 6.8918 0.7755 4.6894 C 0 0 0 0 0 0 6.7596 0.3166 6.0142 C 0 0 0 0 0 0 5.5677 -0.3104 6.4256 C 0 0 0 0 0 0 4.5082 -0.4792 5.5130 C 0 0 0 0 0 0 -1.3754 3.9319 0.7034 S 0 0 0 0 0 0 -2.9289 0.6005 -0.6457 C 0 0 0 0 0 0 -2.7765 -0.0592 -1.8864 C 0 0 0 0 0 0 -3.2842 -1.3611 -2.0602 C 0 0 0 0 0 0 -3.9481 -2.0071 -0.9996 C 0 0 0 0 0 0 -4.1103 -1.3505 0.2355 C 0 0 0 0 0 0 -3.6042 -0.0486 0.4136 C 0 0 0 0 0 0 -7.0162 7.4857 -2.4712 H 0 0 0 0 0 0 -7.3963 7.0985 -0.7946 H 0 0 0 0 0 0 -7.8988 8.6449 -1.4776 H 0 0 0 0 0 0 -5.8858 8.9451 -0.0213 H 0 0 0 0 0 0 -5.5038 9.3339 -1.7056 H 0 0 0 0 0 0 -3.8038 9.9633 -0.2509 H 0 0 0 0 0 0 -1.4859 10.4103 0.4019 H 0 0 0 0 0 0 0.2011 8.5817 0.3845 H 0 0 0 0 0 0 -0.4468 6.3090 -0.3030 H 0 0 0 0 0 0 -3.6950 5.4132 -1.8456 H 0 0 0 0 0 0 1.4511 -0.0523 1.7380 H 0 0 0 0 0 0 3.0761 1.9169 2.9718 H 0 0 0 0 0 0 2.1242 1.1375 4.2202 H 0 0 0 0 0 0 2.9589 -1.1157 3.4485 H 0 0 0 0 0 0 3.9088 -0.3405 2.2039 H 0 0 0 0 0 0 5.9434 0.9648 2.7622 H 0 0 0 0 0 0 7.8058 1.2576 4.3741 H 0 0 0 0 0 0 7.5718 0.4462 6.7148 H 0 0 0 0 0 0 5.4657 -0.6615 7.4424 H 0 0 0 0 0 0 3.5968 -0.9596 5.8390 H 0 0 0 0 0 0 -2.2750 0.4308 -2.7089 H 0 0 0 0 0 0 -3.1650 -1.8646 -3.0086 H 0 0 0 0 0 0 -4.3352 -3.0068 -1.1349 H 0 0 0 0 0 0 -4.6236 -1.8474 1.0460 H 0 0 0 0 0 0 -3.7393 0.4486 1.3636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 30 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 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03850456 > 52.6924 > 5.25429e-05 > 1 $$$$ ZINC03850496 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.6378 0.8541 -6.6347 C 0 0 0 0 0 0 1.5751 0.8173 -5.5698 O 0 0 0 0 0 0 1.3335 -0.0334 -4.5107 C 0 0 0 0 0 0 0.2321 -0.9220 -4.4548 C 0 0 0 0 0 0 0.0469 -1.7637 -3.3438 C 0 0 0 0 0 0 0.9507 -1.7323 -2.2633 C 0 0 0 0 0 0 2.0510 -0.8536 -2.3217 C 0 0 0 0 0 0 2.2516 -0.0005 -3.4363 C 0 0 0 0 0 0 3.3093 0.8797 -3.5439 O 0 0 0 0 0 0 4.2261 0.9737 -2.4649 C 0 0 0 0 0 0 0.8018 -2.6007 -1.0816 C 0 0 0 0 0 0 -0.2961 -2.9163 -0.3587 C 0 0 0 0 0 0 -1.6454 -2.3671 -0.4656 C 0 0 0 0 0 0 -1.9825 -1.4602 -1.2282 O 0 0 0 0 0 0 -2.5124 -2.9638 0.3967 N 0 0 0 0 0 0 -2.0212 -4.0030 1.2147 C 0 0 0 0 0 0 -2.7396 -4.8533 2.0113 C 0 0 0 0 0 0 -4.1702 -4.8580 2.0593 C 0 0 0 0 0 0 -5.3201 -4.9852 2.1249 N 0 0 0 0 0 0 -2.1041 -5.8773 2.8568 C 0 0 0 0 0 0 -0.9352 -5.8647 3.2381 O 0 0 0 0 0 0 -2.9186 -6.8786 3.2352 N 0 0 0 0 0 0 -2.4985 -7.9865 4.0859 C 0 0 0 0 0 0 -3.6645 -8.9500 4.3490 C 0 0 0 0 0 0 -3.2516 -10.1109 5.2323 C 0 0 0 0 0 0 -2.7409 -11.2934 4.6563 C 0 0 0 0 0 0 -2.3526 -12.3695 5.4779 C 0 0 0 0 0 0 -2.4726 -12.2673 6.8772 C 0 0 0 0 0 0 -2.9809 -11.0881 7.4553 C 0 0 0 0 0 0 -3.3695 -10.0113 6.6348 C 0 0 0 0 0 0 -0.2816 -4.0472 0.9700 S 0 0 0 0 0 0 -3.8233 -2.4335 0.5715 C 0 0 0 0 0 0 -4.7890 -2.5520 -0.4538 C 0 0 0 0 0 0 -6.0829 -2.0284 -0.2681 C 0 0 0 0 0 0 -6.4164 -1.3822 0.9378 C 0 0 0 0 0 0 -5.4550 -1.2537 1.9586 C 0 0 0 0 0 0 -4.1599 -1.7759 1.7772 C 0 0 0 0 0 0 0.9579 1.5937 -7.3685 H 0 0 0 0 0 0 0.5750 -0.1086 -7.1436 H 0 0 0 0 0 0 -0.3533 1.1455 -6.2842 H 0 0 0 0 0 0 -0.4899 -0.9784 -5.2538 H 0 0 0 0 0 0 -0.7988 -2.4349 -3.3300 H 0 0 0 0 0 0 2.7357 -0.8460 -1.4886 H 0 0 0 0 0 0 4.9811 1.7236 -2.7008 H 0 0 0 0 0 0 3.7293 1.2849 -1.5450 H 0 0 0 0 0 0 4.7429 0.0279 -2.2974 H 0 0 0 0 0 0 1.7114 -3.1151 -0.8072 H 0 0 0 0 0 0 -3.8848 -6.8743 2.9376 H 0 0 0 0 0 0 -1.6728 -8.5177 3.6084 H 0 0 0 0 0 0 -2.1167 -7.5945 5.0307 H 0 0 0 0 0 0 -4.4923 -8.4218 4.8247 H 0 0 0 0 0 0 -4.0509 -9.3437 3.4077 H 0 0 0 0 0 0 -2.6429 -11.3808 3.5837 H 0 0 0 0 0 0 -1.9616 -13.2739 5.0346 H 0 0 0 0 0 0 -2.1742 -13.0929 7.5071 H 0 0 0 0 0 0 -3.0720 -11.0092 8.5290 H 0 0 0 0 0 0 -3.7564 -9.1098 7.0881 H 0 0 0 0 0 0 -4.5413 -3.0398 -1.3858 H 0 0 0 0 0 0 -6.8207 -2.1216 -1.0518 H 0 0 0 0 0 0 -7.4104 -0.9826 1.0786 H 0 0 0 0 0 0 -5.7129 -0.7537 2.8811 H 0 0 0 0 0 0 -3.4279 -1.6662 2.5647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 31 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 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03850496 > 62.3648 > 6.36307e-05 > 1 $$$$ ZINC03850498 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.0485 -8.7424 2.4712 C 0 0 0 0 0 0 4.7623 -8.0751 1.2519 O 0 0 0 0 0 0 3.5014 -7.5449 1.0714 C 0 0 0 0 0 0 2.4721 -7.6221 2.0410 C 0 0 0 0 0 0 1.2097 -7.0545 1.7913 C 0 0 0 0 0 0 0.9416 -6.4054 0.5712 C 0 0 0 0 0 0 1.9672 -6.3330 -0.3967 C 0 0 0 0 0 0 3.2473 -6.8915 -0.1557 C 0 0 0 0 0 0 4.2829 -6.8419 -1.0667 O 0 0 0 0 0 0 4.1161 -6.0590 -2.2398 C 0 0 0 0 0 0 -0.3911 -5.8031 0.3793 C 0 0 0 0 0 0 -0.7281 -4.7153 -0.3482 C 0 0 0 0 0 0 -2.0967 -4.2406 -0.4763 C 0 0 0 0 0 0 -3.0636 -4.7752 0.0724 O 0 0 0 0 0 0 -2.1942 -3.1433 -1.2737 N 0 0 0 0 0 0 -1.0184 -2.6757 -1.8995 C 0 0 0 0 0 0 -0.9067 -1.7080 -2.8620 C 0 0 0 0 0 0 -2.0366 -1.0445 -3.4386 C 0 0 0 0 0 0 -2.8741 -0.4417 -3.9658 N 0 0 0 0 0 0 0.3837 -1.3132 -3.4532 C 0 0 0 0 0 0 1.4278 -1.9607 -3.4008 O 0 0 0 0 0 0 0.3625 -0.1397 -4.1104 N 0 0 0 0 0 0 1.5241 0.4349 -4.7800 C 0 0 0 0 0 0 1.1686 1.7708 -5.4476 C 0 0 0 0 0 0 2.3613 2.3868 -6.1522 C 0 0 0 0 0 0 3.2300 3.2505 -5.4520 C 0 0 0 0 0 0 4.3410 3.8180 -6.1057 C 0 0 0 0 0 0 4.5879 3.5239 -7.4606 C 0 0 0 0 0 0 3.7234 2.6614 -8.1619 C 0 0 0 0 0 0 2.6121 2.0933 -7.5093 C 0 0 0 0 0 0 0.3085 -3.5961 -1.2039 S 0 0 0 0 0 0 -3.4215 -2.4260 -1.3470 C 0 0 0 0 0 0 -3.5374 -1.1672 -0.7141 C 0 0 0 0 0 0 -4.7483 -0.4516 -0.7844 C 0 0 0 0 0 0 -5.8461 -0.9906 -1.4825 C 0 0 0 0 0 0 -5.7369 -2.2480 -2.1071 C 0 0 0 0 0 0 -4.5283 -2.9673 -2.0390 C 0 0 0 0 0 0 4.4006 -9.6083 2.6136 H 0 0 0 0 0 0 6.0774 -9.1015 2.4501 H 0 0 0 0 0 0 4.9516 -8.0711 3.3254 H 0 0 0 0 0 0 2.6269 -8.1091 2.9908 H 0 0 0 0 0 0 0.4440 -7.1176 2.5511 H 0 0 0 0 0 0 1.7552 -5.8643 -1.3420 H 0 0 0 0 0 0 3.3430 -6.4735 -2.8879 H 0 0 0 0 0 0 3.8713 -5.0231 -2.0002 H 0 0 0 0 0 0 5.0489 -6.0543 -2.8034 H 0 0 0 0 0 0 -1.1969 -6.3471 0.8547 H 0 0 0 0 0 0 -0.5020 0.3806 -4.1733 H 0 0 0 0 0 0 2.3268 0.5796 -4.0542 H 0 0 0 0 0 0 1.8976 -0.2686 -5.5268 H 0 0 0 0 0 0 0.3647 1.6303 -6.1718 H 0 0 0 0 0 0 0.7945 2.4779 -4.7057 H 0 0 0 0 0 0 3.0505 3.4805 -4.4116 H 0 0 0 0 0 0 5.0051 4.4787 -5.5674 H 0 0 0 0 0 0 5.4406 3.9590 -7.9615 H 0 0 0 0 0 0 3.9135 2.4349 -9.2011 H 0 0 0 0 0 0 1.9559 1.4309 -8.0556 H 0 0 0 0 0 0 -2.7029 -0.7475 -0.1709 H 0 0 0 0 0 0 -4.8370 0.5118 -0.3035 H 0 0 0 0 0 0 -6.7741 -0.4399 -1.5380 H 0 0 0 0 0 0 -6.5819 -2.6613 -2.6387 H 0 0 0 0 0 0 -4.4568 -3.9347 -2.5157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 31 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 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 30 2 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 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03850498 > 57.6889 > 8.73443e-05 > 1 $$$$ ZINC03850586 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -4.8600 0.4553 3.2131 C 0 0 0 0 0 0 -5.2524 -0.0268 1.8272 C 0 0 0 0 0 0 -6.3903 -0.8496 1.6831 C 0 0 0 0 0 0 -6.7761 -1.3172 0.4131 C 0 0 0 0 0 0 -6.0240 -0.9656 -0.7220 C 0 0 0 0 0 0 -4.8890 -0.1444 -0.5858 C 0 0 0 0 0 0 -4.4962 0.3365 0.6837 C 0 0 0 0 0 0 -3.2567 1.2142 0.8136 C 0 0 0 0 0 0 -2.7518 1.6447 -0.4442 O 0 0 0 0 0 0 -1.4477 2.0717 -0.4162 C 0 0 0 0 0 0 -0.4721 1.2963 -1.0817 C 0 0 0 0 0 0 0.8739 1.7098 -1.0787 C 0 0 0 0 0 0 1.2588 2.8861 -0.4061 C 0 0 0 0 0 0 0.2771 3.6720 0.2290 C 0 0 0 0 0 0 -1.0842 3.2763 0.2344 C 0 0 0 0 0 0 -2.0883 4.0133 0.8294 O 0 0 0 0 0 0 -1.7449 5.2318 1.4707 C 0 0 0 0 0 0 2.6540 3.3549 -0.4359 C 0 0 0 0 0 0 3.7911 2.7769 0.0440 C 0 0 0 0 0 0 3.7956 1.5366 0.8291 C 0 0 0 0 0 0 2.7662 0.8505 1.2005 N 0 0 0 0 0 0 5.0738 1.1129 1.1950 N 0 0 0 0 0 0 6.2351 1.7996 0.8687 C 0 0 0 0 0 0 6.2736 2.9044 0.1954 N 0 0 0 0 0 0 5.0750 3.4717 -0.2535 C 0 0 0 0 0 0 5.1189 4.5286 -0.8838 O 0 0 0 0 0 0 7.6234 0.8833 1.5455 S 0 0 0 0 0 0 6.4541 -0.2950 2.1768 C 0 0 0 0 0 0 5.2301 -0.0139 1.9038 N 0 0 0 0 0 0 6.7956 -1.5073 2.9525 C 0 0 0 0 0 0 8.1432 -1.8006 3.2413 C 0 0 0 0 0 0 8.4249 -2.9629 3.9814 C 0 0 0 0 0 0 7.3559 -3.7765 4.3982 C 0 0 0 0 0 0 6.0671 -3.4970 4.1227 N 0 0 0 0 0 0 5.7899 -2.3842 3.4133 C 0 0 0 0 0 0 -0.8600 0.0113 -1.7928 C 0 0 0 0 0 0 -1.5519 0.2523 -3.1186 C 0 0 0 0 0 0 -1.4196 -0.5324 -4.1990 C 0 0 0 0 0 0 -4.9661 1.5381 3.2831 H 0 0 0 0 0 0 -5.4879 0.0071 3.9834 H 0 0 0 0 0 0 -3.8253 0.1921 3.4338 H 0 0 0 0 0 0 -6.9751 -1.1288 2.5476 H 0 0 0 0 0 0 -7.6478 -1.9469 0.3102 H 0 0 0 0 0 0 -6.3153 -1.3245 -1.6983 H 0 0 0 0 0 0 -4.3194 0.1151 -1.4665 H 0 0 0 0 0 0 -2.4940 0.6502 1.3539 H 0 0 0 0 0 0 -3.5109 2.0844 1.4174 H 0 0 0 0 0 0 1.6220 1.1157 -1.5820 H 0 0 0 0 0 0 0.5973 4.5816 0.7112 H 0 0 0 0 0 0 -2.6458 5.6860 1.8830 H 0 0 0 0 0 0 -1.0519 5.0661 2.2966 H 0 0 0 0 0 0 -1.3097 5.9435 0.7678 H 0 0 0 0 0 0 2.7449 4.2716 -1.0003 H 0 0 0 0 0 0 3.0761 0.0505 1.7354 H 0 0 0 0 0 0 8.9533 -1.1656 2.9141 H 0 0 0 0 0 0 9.4418 -3.2309 4.2281 H 0 0 0 0 0 0 7.5412 -4.6753 4.9679 H 0 0 0 0 0 0 4.7418 -2.2068 3.2199 H 0 0 0 0 0 0 0.0150 -0.6240 -1.9343 H 0 0 0 0 0 0 -1.5407 -0.5454 -1.1475 H 0 0 0 0 0 0 -2.2075 1.1113 -3.1610 H 0 0 0 0 0 0 -1.9500 -0.3109 -5.1136 H 0 0 0 0 0 0 -0.7819 -1.4042 -4.1860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 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 54 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 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03850586 > 33.9658 > 6.14498e-05 > 1 $$$$ ZINC03850682 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -7.3462 -3.9479 -6.1701 C 0 0 0 0 0 0 -7.6926 -5.0491 -5.1866 C 0 0 0 0 0 0 -8.4456 -6.1617 -5.6166 C 0 0 0 0 0 0 -8.7723 -7.1878 -4.7116 C 0 0 0 0 0 0 -8.3459 -7.1027 -3.3740 C 0 0 0 0 0 0 -7.5940 -5.9935 -2.9412 C 0 0 0 0 0 0 -7.2591 -4.9533 -3.8447 C 0 0 0 0 0 0 -6.5270 -3.8373 -3.4965 O 0 0 0 0 0 0 -6.0834 -3.7089 -2.1542 C 0 0 0 0 0 0 -5.3052 -2.3954 -2.0269 C 0 0 0 0 0 0 -4.7786 -2.1590 -0.6043 C 0 0 0 0 0 0 -4.0440 -0.9121 -0.5085 N 0 0 0 0 0 0 -2.6740 -0.7866 -0.7081 C 0 0 0 0 0 0 -2.3072 0.5200 -0.5288 C 0 0 0 0 0 0 -3.4922 1.2598 -0.2147 C 0 0 0 0 0 0 -4.5796 0.3360 -0.2082 C 0 0 0 0 0 0 -5.8974 0.7523 0.0640 C 0 0 0 0 0 0 -6.1583 2.1074 0.3397 C 0 0 0 0 0 0 -5.1010 3.0371 0.3420 C 0 0 0 0 0 0 -3.7835 2.6156 0.0675 C 0 0 0 0 0 0 -0.9646 1.1237 -0.6507 C 0 0 0 0 0 0 0.2860 0.6991 -0.3027 C 0 0 0 0 0 0 0.5616 -0.5250 0.4626 C 0 0 0 0 0 0 -0.2979 -1.3678 0.9300 N 0 0 0 0 0 0 1.9202 -0.7453 0.6971 N 0 0 0 0 0 0 2.9250 0.1092 0.2671 C 0 0 0 0 0 0 2.7280 1.2027 -0.3949 N 0 0 0 0 0 0 1.4190 1.5786 -0.7166 C 0 0 0 0 0 0 1.2465 2.6281 -1.3375 O 0 0 0 0 0 0 4.4973 -0.5791 0.7950 S 0 0 0 0 0 0 3.5909 -1.9209 1.5235 C 0 0 0 0 0 0 2.3175 -1.8328 1.3738 N 0 0 0 0 0 0 4.1890 -3.0638 2.2474 C 0 0 0 0 0 0 5.5861 -3.1354 2.4166 C 0 0 0 0 0 0 6.1141 -4.2389 3.1105 C 0 0 0 0 0 0 5.2302 -5.2164 3.6023 C 0 0 0 0 0 0 3.8943 -5.1489 3.4410 N 0 0 0 0 0 0 3.3814 -4.0933 2.7770 C 0 0 0 0 0 0 -6.2639 -3.8439 -6.2502 H 0 0 0 0 0 0 -7.7445 -4.1533 -7.1635 H 0 0 0 0 0 0 -7.7553 -2.9972 -5.8274 H 0 0 0 0 0 0 -8.7763 -6.2329 -6.6425 H 0 0 0 0 0 0 -9.3493 -8.0388 -5.0436 H 0 0 0 0 0 0 -8.5958 -7.8895 -2.6774 H 0 0 0 0 0 0 -7.2861 -5.9658 -1.9077 H 0 0 0 0 0 0 -5.4384 -4.5478 -1.8877 H 0 0 0 0 0 0 -6.9364 -3.7002 -1.4737 H 0 0 0 0 0 0 -5.9493 -1.5662 -2.3221 H 0 0 0 0 0 0 -4.4716 -2.4020 -2.7303 H 0 0 0 0 0 0 -4.1206 -2.9741 -0.2999 H 0 0 0 0 0 0 -5.6003 -2.1381 0.1125 H 0 0 0 0 0 0 -2.0625 -1.6428 -0.9524 H 0 0 0 0 0 0 -6.7026 0.0347 0.0577 H 0 0 0 0 0 0 -7.1674 2.4344 0.5493 H 0 0 0 0 0 0 -5.3004 4.0781 0.5551 H 0 0 0 0 0 0 -2.9780 3.3338 0.0731 H 0 0 0 0 0 0 -1.0382 2.0537 -1.1952 H 0 0 0 0 0 0 0.1981 -2.0948 1.4285 H 0 0 0 0 0 0 6.2519 -2.3764 2.0331 H 0 0 0 0 0 0 7.1783 -4.3390 3.2663 H 0 0 0 0 0 0 5.6064 -6.0749 4.1390 H 0 0 0 0 0 0 2.3058 -4.0877 2.6756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC03850682 > 30.0934 > 7.99559e-05 > 1 $$$$ ZINC03850737 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.2213 7.1851 4.7767 C 0 0 0 0 0 0 -1.9453 6.6167 3.8002 C 0 0 0 0 0 0 -3.0859 5.6468 4.0299 C 0 0 0 0 0 0 -4.2315 5.8364 3.0498 C 0 0 0 0 0 0 -5.3735 6.5579 3.4564 C 0 0 0 0 0 0 -6.4494 6.7444 2.5700 C 0 0 0 0 0 0 -6.3855 6.2092 1.2713 C 0 0 0 0 0 0 -5.2468 5.4911 0.8584 C 0 0 0 0 0 0 -4.1556 5.2977 1.7431 C 0 0 0 0 0 0 -3.0067 4.6146 1.4038 O 0 0 0 0 0 0 -2.9181 4.0268 0.1132 C 0 0 0 0 0 0 -1.5688 3.3123 -0.0146 C 0 0 0 0 0 0 -1.6270 2.0801 0.6912 O 0 0 0 0 0 0 -0.5099 1.2739 0.6912 C 0 0 0 0 0 0 0.7124 1.5992 0.0525 C 0 0 0 0 0 0 1.8031 0.7091 0.1050 C 0 0 0 0 0 0 1.6924 -0.5226 0.7800 C 0 0 0 0 0 0 0.4826 -0.8388 1.4321 C 0 0 0 0 0 0 -0.6083 0.0497 1.3805 C 0 0 0 0 0 0 2.8657 -1.4087 0.8641 C 0 0 0 0 0 0 3.0341 -2.7036 0.4730 C 0 0 0 0 0 0 2.0175 -3.4637 -0.2642 C 0 0 0 0 0 0 0.8683 -3.0350 -0.6681 N 0 0 0 0 0 0 2.3961 -4.7776 -0.5417 N 0 0 0 0 0 0 3.6206 -5.3208 -0.1767 C 0 0 0 0 0 0 4.5502 -4.6804 0.4568 N 0 0 0 0 0 0 4.3349 -3.3445 0.8163 C 0 0 0 0 0 0 5.2288 -2.7397 1.4093 O 0 0 0 0 0 0 3.6588 -7.0260 -0.7398 S 0 0 0 0 0 0 2.0275 -6.7708 -1.3891 C 0 0 0 0 0 0 1.5589 -5.5911 -1.1981 N 0 0 0 0 0 0 1.2245 -7.7520 -2.0863 C 0 0 0 0 0 0 1.7071 -9.0185 -2.3003 C 0 0 0 0 0 0 0.7646 -9.8299 -3.0023 C 0 0 0 0 0 0 -0.4000 -9.1657 -3.3015 C 0 0 0 0 0 0 -0.3779 -7.5165 -2.7292 S 0 0 0 0 0 0 -0.4120 7.8621 4.5453 H 0 0 0 0 0 0 -1.4251 6.9832 5.8182 H 0 0 0 0 0 0 -1.7082 6.8307 2.7674 H 0 0 0 0 0 0 -3.4480 5.7283 5.0553 H 0 0 0 0 0 0 -2.7007 4.6317 3.9241 H 0 0 0 0 0 0 -5.4258 6.9722 4.4527 H 0 0 0 0 0 0 -7.3220 7.2971 2.8869 H 0 0 0 0 0 0 -7.2107 6.3502 0.5888 H 0 0 0 0 0 0 -5.2367 5.0991 -0.1464 H 0 0 0 0 0 0 -2.9770 4.8117 -0.6421 H 0 0 0 0 0 0 -3.7334 3.3232 -0.0619 H 0 0 0 0 0 0 -0.7704 3.9515 0.3654 H 0 0 0 0 0 0 -1.3710 3.1116 -1.0686 H 0 0 0 0 0 0 0.8423 2.5260 -0.4835 H 0 0 0 0 0 0 2.7295 0.9731 -0.3831 H 0 0 0 0 0 0 0.3850 -1.7743 1.9622 H 0 0 0 0 0 0 -1.5328 -0.2108 1.8734 H 0 0 0 0 0 0 3.6741 -0.9284 1.3959 H 0 0 0 0 0 0 0.3918 -3.7835 -1.1548 H 0 0 0 0 0 0 2.6717 -9.3975 -1.9941 H 0 0 0 0 0 0 0.9713 -10.8593 -3.2599 H 0 0 0 0 0 0 -1.2706 -9.5406 -3.8220 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 55 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 M END > ZINC03850737 > 48.7922 > 8.35807e-05 > 1 $$$$ ZINC03850827 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -8.7771 -9.5468 2.2925 C 0 0 0 0 0 0 -7.2732 -9.4502 2.1408 C 0 0 0 0 0 0 -6.6492 -8.1917 2.0443 C 0 0 0 0 0 0 -5.2515 -8.1031 1.9004 C 0 0 0 0 0 0 -4.4559 -9.2752 1.8495 C 0 0 0 0 0 0 -5.0905 -10.5341 1.9447 C 0 0 0 0 0 0 -6.4908 -10.6199 2.0888 C 0 0 0 0 0 0 -4.2597 -11.8015 1.8911 C 0 0 0 0 0 0 -3.0835 -9.2688 1.7104 O 0 0 0 0 0 0 -2.4174 -8.0185 1.6143 C 0 0 0 0 0 0 -0.9144 -8.2788 1.4698 C 0 0 0 0 0 0 -0.1010 -6.9849 1.3607 C 0 0 0 0 0 0 1.2719 -7.3239 1.2293 O 0 0 0 0 0 0 2.1853 -6.3020 1.0872 C 0 0 0 0 0 0 3.5328 -6.6718 0.9107 C 0 0 0 0 0 0 4.5351 -5.6952 0.7546 C 0 0 0 0 0 0 4.2043 -4.3258 0.7614 C 0 0 0 0 0 0 2.8596 -3.9487 0.9595 C 0 0 0 0 0 0 1.8554 -4.9244 1.1129 C 0 0 0 0 0 0 5.2782 -3.3244 0.6475 C 0 0 0 0 0 0 5.4606 -2.3055 -0.2399 C 0 0 0 0 0 0 4.5960 -2.0822 -1.4053 C 0 0 0 0 0 0 3.5794 -2.7926 -1.7654 N 0 0 0 0 0 0 4.9695 -0.9791 -2.1742 N 0 0 0 0 0 0 6.0598 -0.1712 -1.8829 C 0 0 0 0 0 0 6.8536 -0.3401 -0.8748 N 0 0 0 0 0 0 6.6227 -1.4049 0.0042 C 0 0 0 0 0 0 7.3876 -1.5624 0.9563 O 0 0 0 0 0 0 6.1469 1.1085 -3.1397 S 0 0 0 0 0 0 4.7075 0.3832 -3.8853 C 0 0 0 0 0 0 4.2617 -0.6497 -3.2639 N 0 0 0 0 0 0 4.0366 0.8772 -5.1075 C 0 0 0 0 0 0 4.5576 1.9922 -5.7936 C 0 0 0 0 0 0 3.8894 2.4300 -6.9512 C 0 0 0 0 0 0 2.7377 1.7401 -7.3707 C 0 0 0 0 0 0 2.2386 0.6739 -6.7153 N 0 0 0 0 0 0 2.8748 0.2484 -5.6051 C 0 0 0 0 0 0 -9.2481 -9.6396 1.3137 H 0 0 0 0 0 0 -9.0517 -10.4164 2.8903 H 0 0 0 0 0 0 -9.1782 -8.6607 2.7851 H 0 0 0 0 0 0 -7.2390 -7.2874 2.0794 H 0 0 0 0 0 0 -4.8145 -7.1195 1.8306 H 0 0 0 0 0 0 -6.9670 -11.5871 2.1592 H 0 0 0 0 0 0 -3.5352 -11.8092 2.7057 H 0 0 0 0 0 0 -4.8788 -12.6944 1.9757 H 0 0 0 0 0 0 -3.7137 -11.8519 0.9487 H 0 0 0 0 0 0 -2.6044 -7.4220 2.5087 H 0 0 0 0 0 0 -2.7806 -7.4632 0.7480 H 0 0 0 0 0 0 -0.7366 -8.8940 0.5874 H 0 0 0 0 0 0 -0.5629 -8.8567 2.3249 H 0 0 0 0 0 0 -0.2548 -6.3761 2.2531 H 0 0 0 0 0 0 -0.4327 -6.4122 0.4929 H 0 0 0 0 0 0 3.7985 -7.7183 0.8940 H 0 0 0 0 0 0 5.5618 -6.0028 0.6225 H 0 0 0 0 0 0 2.5941 -2.9023 0.9770 H 0 0 0 0 0 0 0.8404 -4.5860 1.2472 H 0 0 0 0 0 0 5.9750 -3.4143 1.4682 H 0 0 0 0 0 0 3.1884 -2.4052 -2.6133 H 0 0 0 0 0 0 5.4436 2.5113 -5.4590 H 0 0 0 0 0 0 4.2498 3.2800 -7.5121 H 0 0 0 0 0 0 2.2034 2.0530 -8.2557 H 0 0 0 0 0 0 2.4337 -0.6091 -5.1180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 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 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 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 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 58 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 M END > ZINC03850827 > 15.6297 > 5.61761e-05 > 1 $$$$ ZINC03850903 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.9918 -5.9533 -4.5929 C 0 0 0 0 0 0 7.2336 -5.0811 -4.5242 C 0 0 0 0 0 0 8.4538 -5.5846 -5.0245 C 0 0 0 0 0 0 9.6220 -4.8018 -4.9750 C 0 0 0 0 0 0 9.5770 -3.5088 -4.4238 C 0 0 0 0 0 0 8.3637 -3.0002 -3.9234 C 0 0 0 0 0 0 7.1837 -3.7767 -3.9694 C 0 0 0 0 0 0 5.8774 -3.2142 -3.4209 C 0 0 0 0 0 0 5.9943 -1.8707 -2.9666 O 0 0 0 0 0 0 4.8711 -1.2493 -2.4663 C 0 0 0 0 0 0 5.0091 0.0969 -2.0764 C 0 0 0 0 0 0 3.9139 0.8137 -1.5578 C 0 0 0 0 0 0 2.6532 0.1973 -1.4243 C 0 0 0 0 0 0 2.5149 -1.1570 -1.7950 C 0 0 0 0 0 0 3.6085 -1.8744 -2.3181 C 0 0 0 0 0 0 1.5253 0.9592 -0.8594 C 0 0 0 0 0 0 1.7732 1.3713 0.3948 O 0 0 0 0 0 0 0.3127 1.1720 -1.4291 C 0 0 0 0 0 0 0.9571 1.6498 0.7845 H 0 0 0 0 0 0 -0.8404 1.9568 -0.8249 C 0 0 1 0 0 0 -0.5097 2.9882 -0.6904 H 0 0 0 0 0 0 -1.8762 1.9478 -1.8595 N 0 0 0 0 0 0 -1.5378 1.2829 -2.9762 C 0 0 0 0 0 0 -2.2319 1.1304 -3.9827 O 0 0 0 0 0 0 -0.1140 0.7662 -2.7768 C 0 0 0 0 0 0 0.5204 0.1399 -3.6268 O 0 0 0 0 0 0 -3.1443 2.6547 -1.6652 C 0 0 0 0 0 0 -3.0620 4.1034 -2.1727 C 0 0 0 0 0 0 -4.3881 4.8602 -2.0052 C 0 0 0 0 0 0 -4.2759 6.2336 -2.4539 N 0 0 0 0 0 0 -4.1245 6.6765 -3.7622 C 0 0 0 0 0 0 -4.0658 8.0506 -3.7099 C 0 0 0 0 0 0 -4.1837 8.4696 -2.3873 N 0 0 0 0 0 0 -4.3102 7.3424 -1.7009 C 0 0 0 0 0 0 -1.3203 1.3880 0.5057 C 0 0 0 0 0 0 -1.8689 0.0882 0.5794 C 0 0 0 0 0 0 -2.2997 -0.4293 1.8158 C 0 0 0 0 0 0 -2.1866 0.3485 2.9836 C 0 0 0 0 0 0 -1.6444 1.6458 2.9148 C 0 0 0 0 0 0 -1.2129 2.1653 1.6794 C 0 0 0 0 0 0 5.2317 -5.4874 -5.2205 H 0 0 0 0 0 0 6.2165 -6.9331 -5.0150 H 0 0 0 0 0 0 5.5756 -6.1085 -3.5974 H 0 0 0 0 0 0 8.5021 -6.5763 -5.4505 H 0 0 0 0 0 0 10.5525 -5.1933 -5.3599 H 0 0 0 0 0 0 10.4720 -2.9053 -4.3839 H 0 0 0 0 0 0 8.3462 -2.0053 -3.5028 H 0 0 0 0 0 0 5.5558 -3.8516 -2.5960 H 0 0 0 0 0 0 5.1240 -3.2649 -4.2084 H 0 0 0 0 0 0 5.9679 0.5834 -2.1777 H 0 0 0 0 0 0 4.0438 1.8436 -1.2598 H 0 0 0 0 0 0 1.5612 -1.6517 -1.6884 H 0 0 0 0 0 0 3.4493 -2.9038 -2.5980 H 0 0 0 0 0 0 -3.9416 2.1214 -2.1874 H 0 0 0 0 0 0 -3.4201 2.6442 -0.6102 H 0 0 0 0 0 0 -2.2733 4.6365 -1.6399 H 0 0 0 0 0 0 -2.7777 4.1049 -3.2265 H 0 0 0 0 0 0 -5.1816 4.3768 -2.5770 H 0 0 0 0 0 0 -4.7020 4.8563 -0.9603 H 0 0 0 0 0 0 -4.0707 6.0011 -4.6037 H 0 0 0 0 0 0 -3.9510 8.7637 -4.5140 H 0 0 0 0 0 0 -4.4259 7.3250 -0.6267 H 0 0 0 0 0 0 -1.9618 -0.5225 -0.3074 H 0 0 0 0 0 0 -2.7170 -1.4249 1.8696 H 0 0 0 0 0 0 -2.5171 -0.0501 3.9324 H 0 0 0 0 0 0 -1.5614 2.2423 3.8124 H 0 0 0 0 0 0 -0.8052 3.1660 1.6441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC03850903 > 20_S_22_18_35_21 > 62.9466 > 8.51267e-05 > 1 > 20_S_22_18_35_21 $$$$ ZINC03850903 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 6.3896 -5.7864 -3.6800 C 0 0 0 0 0 0 7.4409 -4.7474 -4.0303 C 0 0 0 0 0 0 8.7192 -5.1797 -4.4449 C 0 0 0 0 0 0 9.7160 -4.2435 -4.7759 C 0 0 0 0 0 0 9.4404 -2.8671 -4.6941 C 0 0 0 0 0 0 8.1680 -2.4286 -4.2818 C 0 0 0 0 0 0 7.1586 -3.3598 -3.9479 C 0 0 0 0 0 0 5.7858 -2.8712 -3.5008 C 0 0 0 0 0 0 5.6648 -1.4528 -3.5185 O 0 0 0 0 0 0 4.4667 -0.8907 -3.1381 C 0 0 0 0 0 0 4.3777 0.5125 -3.1945 C 0 0 0 0 0 0 3.1923 1.1769 -2.8265 C 0 0 0 0 0 0 2.0663 0.4488 -2.3812 C 0 0 0 0 0 0 2.1503 -0.9635 -2.3333 C 0 0 0 0 0 0 3.3369 -1.6262 -2.7052 C 0 0 0 0 0 0 0.8266 1.1933 -2.0096 C 0 0 0 0 0 0 0.6699 2.3915 -2.2691 O 0 0 0 0 0 0 -0.2741 0.4462 -1.2356 C 0 0 1 0 0 0 0.1439 -0.3698 -0.6481 H 0 0 0 0 0 0 -1.1438 1.3881 -0.3647 C 0 0 1 0 0 0 -0.6025 2.2987 -0.0997 H 0 0 0 0 0 0 -2.2714 1.7559 -1.2288 N 0 0 0 0 0 0 -2.4455 0.9425 -2.2823 C 0 0 0 0 0 0 -3.3196 1.0291 -3.1456 O 0 0 0 0 0 0 -1.2841 -0.0450 -2.2561 C 0 0 0 0 0 0 -1.1738 -1.0718 -2.9277 O 0 0 0 0 0 0 -3.0585 2.9594 -0.9643 C 0 0 0 0 0 0 -2.6610 4.0980 -1.9221 C 0 0 0 0 0 0 -3.5079 5.3647 -1.7361 C 0 0 0 0 0 0 -3.2130 6.3593 -2.7732 N 0 0 0 0 0 0 -3.6871 6.3703 -4.0614 C 0 0 0 0 0 0 -3.1413 7.4712 -4.6721 C 0 0 0 0 0 0 -2.3987 7.4064 -2.5755 C 0 0 0 0 0 0 -1.5511 0.7086 0.9426 C 0 0 0 0 0 0 -2.8313 0.1345 1.1325 C 0 0 0 0 0 0 -3.1552 -0.4921 2.3512 C 0 0 0 0 0 0 -2.2066 -0.5527 3.3887 C 0 0 0 0 0 0 -0.9314 0.0132 3.2069 C 0 0 0 0 0 0 -0.6057 0.6398 1.9890 C 0 0 0 0 0 0 5.5294 -5.7001 -4.3441 H 0 0 0 0 0 0 6.7833 -6.7986 -3.7772 H 0 0 0 0 0 0 6.0520 -5.6600 -2.6512 H 0 0 0 0 0 0 8.9449 -6.2343 -4.5120 H 0 0 0 0 0 0 10.6922 -4.5820 -5.0924 H 0 0 0 0 0 0 10.2045 -2.1466 -4.9475 H 0 0 0 0 0 0 7.9741 -1.3676 -4.2243 H 0 0 0 0 0 0 5.6081 -3.2401 -2.4896 H 0 0 0 0 0 0 5.0358 -3.3069 -4.1624 H 0 0 0 0 0 0 5.2324 1.0831 -3.5287 H 0 0 0 0 0 0 3.1588 2.2556 -2.8869 H 0 0 0 0 0 0 1.3113 -1.5719 -2.0294 H 0 0 0 0 0 0 3.3521 -2.7044 -2.6549 H 0 0 0 0 0 0 -4.1175 2.7184 -1.0772 H 0 0 0 0 0 0 -2.9220 3.2656 0.0742 H 0 0 0 0 0 0 -1.6035 4.3346 -1.7911 H 0 0 0 0 0 0 -2.7676 3.7506 -2.9515 H 0 0 0 0 0 0 -4.5714 5.1272 -1.7992 H 0 0 0 0 0 0 -3.3383 5.8092 -0.7538 H 0 0 0 0 0 0 -4.3581 5.6079 -4.4430 H 0 0 0 0 0 0 -3.2518 7.8469 -5.6831 H 0 0 0 0 0 0 -1.8763 7.6491 -1.6633 H 0 0 0 0 0 0 -3.5828 0.1567 0.3568 H 0 0 0 0 0 0 -4.1327 -0.9319 2.4914 H 0 0 0 0 0 0 -2.4560 -1.0365 4.3227 H 0 0 0 0 0 0 -0.2023 -0.0370 4.0035 H 0 0 0 0 0 0 0.3801 1.0661 1.8668 H 0 0 0 0 0 0 -2.3548 8.0856 -3.7303 N 0 3 0 0 0 0 -1.8125 8.9299 -3.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 67 1 0 0 0 33 61 1 0 0 0 33 67 2 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03850903 > 18_R_25_16_20_19 > 20_R_22_34_18_21 > 72.1122 > 9.16705e-05 > 1 > 18_R_25_16_20_19 > 20_R_22_34_18_21 $$$$ ZINC03850903 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.9020 -5.8334 -4.9107 C 0 0 0 0 0 0 7.1850 -5.0522 -4.6848 C 0 0 0 0 0 0 8.4003 -5.5730 -5.1791 C 0 0 0 0 0 0 9.6065 -4.8749 -4.9856 C 0 0 0 0 0 0 9.6048 -3.6498 -4.2952 C 0 0 0 0 0 0 8.3967 -3.1242 -3.7998 C 0 0 0 0 0 0 7.1789 -3.8162 -3.9890 C 0 0 0 0 0 0 5.8782 -3.2361 -3.4457 C 0 0 0 0 0 0 6.0529 -1.9786 -2.8024 O 0 0 0 0 0 0 4.9451 -1.3511 -2.2771 C 0 0 0 0 0 0 5.1549 -0.1023 -1.6613 C 0 0 0 0 0 0 4.0814 0.6148 -1.0998 C 0 0 0 0 0 0 2.7709 0.0979 -1.1511 C 0 0 0 0 0 0 2.5583 -1.1619 -1.7500 C 0 0 0 0 0 0 3.6311 -1.8793 -2.3145 C 0 0 0 0 0 0 1.6646 0.8563 -0.5414 C 0 0 0 0 0 0 1.8396 1.0310 0.7788 O 0 0 0 0 0 0 0.5270 1.2738 -1.1504 C 0 0 0 0 0 0 1.0125 1.2826 1.1625 H 0 0 0 0 0 0 -0.6015 2.0653 -0.5076 C 0 0 1 0 0 0 -0.1915 3.0180 -0.1680 H 0 0 0 0 0 0 -1.5328 2.3407 -1.6043 N 0 0 0 0 0 0 -1.1663 1.8092 -2.7828 C 0 0 0 0 0 0 -1.7947 1.8794 -3.8417 O 0 0 0 0 0 0 0.1884 1.1366 -2.5748 C 0 0 0 0 0 0 0.8455 0.6190 -3.4776 O 0 0 0 0 0 0 -2.7838 3.0734 -1.3783 C 0 0 0 0 0 0 -2.8196 4.4217 -2.1259 C 0 0 0 0 0 0 -4.1913 5.1101 -2.0375 C 0 0 0 0 0 0 -4.2864 6.2557 -2.9509 N 0 0 0 0 0 0 -4.2937 6.2133 -4.3235 C 0 0 0 0 0 0 -4.4082 7.5099 -4.7574 C 0 0 0 0 0 0 -4.4008 7.5248 -2.5320 C 0 0 0 0 0 0 -1.2556 1.3366 0.6606 C 0 0 0 0 0 0 -1.9544 0.1255 0.4566 C 0 0 0 0 0 0 -2.5449 -0.5432 1.5457 C 0 0 0 0 0 0 -2.4414 -0.0065 2.8428 C 0 0 0 0 0 0 -1.7480 1.2004 3.0513 C 0 0 0 0 0 0 -1.1569 1.8714 1.9637 C 0 0 0 0 0 0 5.1959 -5.2482 -5.5001 H 0 0 0 0 0 0 6.0919 -6.7633 -5.4474 H 0 0 0 0 0 0 5.4359 -6.0892 -3.9590 H 0 0 0 0 0 0 8.4163 -6.5137 -5.7106 H 0 0 0 0 0 0 10.5332 -5.2799 -5.3661 H 0 0 0 0 0 0 10.5296 -3.1123 -4.1444 H 0 0 0 0 0 0 8.4136 -2.1824 -3.2711 H 0 0 0 0 0 0 5.4572 -3.9517 -2.7379 H 0 0 0 0 0 0 5.1809 -3.1241 -4.2772 H 0 0 0 0 0 0 6.1538 0.3065 -1.6188 H 0 0 0 0 0 0 4.2682 1.5665 -0.6250 H 0 0 0 0 0 0 1.5652 -1.5837 -1.7866 H 0 0 0 0 0 0 3.4178 -2.8336 -2.7703 H 0 0 0 0 0 0 -3.6081 2.4377 -1.7081 H 0 0 0 0 0 0 -2.9374 3.2379 -0.3109 H 0 0 0 0 0 0 -2.0432 5.0819 -1.7366 H 0 0 0 0 0 0 -2.5782 4.2583 -3.1767 H 0 0 0 0 0 0 -4.9856 4.4134 -2.3119 H 0 0 0 0 0 0 -4.3960 5.4399 -1.0174 H 0 0 0 0 0 0 -4.2149 5.2844 -4.8795 H 0 0 0 0 0 0 -4.4490 7.9190 -5.7607 H 0 0 0 0 0 0 -4.4291 7.8630 -1.5080 H 0 0 0 0 0 0 -2.0385 -0.3062 -0.5306 H 0 0 0 0 0 0 -3.0736 -1.4731 1.3889 H 0 0 0 0 0 0 -2.8909 -0.5240 3.6789 H 0 0 0 0 0 0 -1.6679 1.6075 4.0497 H 0 0 0 0 0 0 -0.6288 2.7972 2.1447 H 0 0 0 0 0 0 -4.4722 8.2901 -3.6305 N 0 3 0 0 0 0 -4.5630 9.3019 -3.6297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 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 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 67 1 0 0 0 33 61 1 0 0 0 33 67 2 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03850903 > 20_S_22_18_34_21 > 97.2555 > 0.000102428 > 1 > 20_S_22_18_34_21 $$$$ ZINC03850903 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 6.4472 -5.8155 -3.5138 C 0 0 0 0 0 0 7.4832 -4.7835 -3.9252 C 0 0 0 0 0 0 8.7658 -5.2200 -4.3216 C 0 0 0 0 0 0 9.7477 -4.2895 -4.7086 C 0 0 0 0 0 0 9.4526 -2.9146 -4.7014 C 0 0 0 0 0 0 8.1758 -2.4720 -4.3074 C 0 0 0 0 0 0 7.1814 -3.3976 -3.9176 C 0 0 0 0 0 0 5.8035 -2.9042 -3.4914 C 0 0 0 0 0 0 5.6633 -1.4908 -3.5816 O 0 0 0 0 0 0 4.4566 -0.9276 -3.2296 C 0 0 0 0 0 0 4.3414 0.4682 -3.3682 C 0 0 0 0 0 0 3.1451 1.1313 -3.0340 C 0 0 0 0 0 0 2.0343 0.4109 -2.5405 C 0 0 0 0 0 0 2.1449 -0.9943 -2.4100 C 0 0 0 0 0 0 3.3418 -1.6563 -2.7485 C 0 0 0 0 0 0 0.7828 1.1556 -2.2055 C 0 0 0 0 0 0 0.6106 2.3342 -2.5243 O 0 0 0 0 0 0 -0.3019 0.4334 -1.3891 C 0 0 1 0 0 0 0.1359 -0.3405 -0.7610 H 0 0 0 0 0 0 -1.1906 1.3937 -0.5589 C 0 0 1 0 0 0 -0.6911 2.3479 -0.3781 H 0 0 0 0 0 0 -2.3643 1.6476 -1.4024 N 0 0 0 0 0 0 -2.5162 0.7795 -2.4146 C 0 0 0 0 0 0 -3.4332 0.7423 -3.2351 O 0 0 0 0 0 0 -1.3020 -0.1414 -2.3740 C 0 0 0 0 0 0 -1.1572 -1.1982 -2.9928 O 0 0 0 0 0 0 -3.2458 2.7806 -1.1259 C 0 0 0 0 0 0 -2.8194 4.0235 -1.9245 C 0 0 0 0 0 0 -3.7332 5.2305 -1.6647 C 0 0 0 0 0 0 -3.2982 6.3990 -2.4038 N 0 0 0 0 0 0 -3.3190 6.5731 -3.7823 C 0 0 0 0 0 0 -2.8238 7.8334 -4.0290 C 0 0 0 0 0 0 -2.5024 8.4499 -2.8228 N 0 0 0 0 0 0 -2.8111 7.5442 -1.9048 C 0 0 0 0 0 0 -1.5182 0.7845 0.8048 C 0 0 0 0 0 0 -2.7347 0.1064 1.0578 C 0 0 0 0 0 0 -2.9863 -0.4523 2.3255 C 0 0 0 0 0 0 -2.0273 -0.3417 3.3494 C 0 0 0 0 0 0 -0.8143 0.3283 3.1048 C 0 0 0 0 0 0 -0.5613 0.8873 1.8375 C 0 0 0 0 0 0 5.5823 -5.7747 -4.1762 H 0 0 0 0 0 0 6.8529 -6.8265 -3.5595 H 0 0 0 0 0 0 6.1133 -5.6381 -2.4914 H 0 0 0 0 0 0 9.0057 -6.2734 -4.3320 H 0 0 0 0 0 0 10.7272 -4.6306 -5.0112 H 0 0 0 0 0 0 10.2042 -2.1976 -4.9981 H 0 0 0 0 0 0 7.9658 -1.4123 -4.3077 H 0 0 0 0 0 0 5.6339 -3.2224 -2.4618 H 0 0 0 0 0 0 5.0570 -3.3832 -4.1267 H 0 0 0 0 0 0 5.1821 1.0357 -3.7406 H 0 0 0 0 0 0 3.0888 2.2041 -3.1585 H 0 0 0 0 0 0 1.3177 -1.5974 -2.0669 H 0 0 0 0 0 0 3.3755 -2.7289 -2.6348 H 0 0 0 0 0 0 -4.2752 2.5109 -1.3708 H 0 0 0 0 0 0 -3.2325 2.9972 -0.0568 H 0 0 0 0 0 0 -1.7903 4.2879 -1.6752 H 0 0 0 0 0 0 -2.8238 3.7902 -2.9907 H 0 0 0 0 0 0 -4.7597 5.0046 -1.9565 H 0 0 0 0 0 0 -3.7510 5.4739 -0.6013 H 0 0 0 0 0 0 -3.6708 5.8096 -4.4607 H 0 0 0 0 0 0 -2.6781 8.3407 -4.9723 H 0 0 0 0 0 0 -2.6783 7.7194 -0.8468 H 0 0 0 0 0 0 -3.4905 0.0017 0.2928 H 0 0 0 0 0 0 -3.9173 -0.9682 2.5134 H 0 0 0 0 0 0 -2.2220 -0.7709 4.3220 H 0 0 0 0 0 0 -0.0774 0.4133 3.8908 H 0 0 0 0 0 0 0.3754 1.3987 1.6655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC03850903 > 18_R_25_16_20_19 > 20_R_22_35_18_21 > 40.3357 > 7.93176e-05 > 1 > 18_R_25_16_20_19 > 20_R_22_35_18_21 $$$$ ZINC03852082 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.1497 0.7029 -10.8288 C 0 0 0 0 0 0 -5.7619 -0.5194 -10.1340 C 0 0 0 0 0 0 -5.7601 -0.3946 -8.6065 C 0 0 0 0 0 0 -6.3431 -1.5694 -8.0620 O 0 0 0 0 0 0 -6.3914 -1.6958 -6.6905 C 0 0 0 0 0 0 -5.9851 -0.6904 -5.7813 C 0 0 0 0 0 0 -6.0710 -0.9120 -4.3943 C 0 0 0 0 0 0 -6.5564 -2.1330 -3.8810 C 0 0 0 0 0 0 -6.9611 -3.1463 -4.7883 C 0 0 0 0 0 0 -6.8796 -2.9132 -6.1783 C 0 0 0 0 0 0 -7.4713 -4.4920 -4.3002 C 0 0 0 0 0 0 -6.6050 -2.3049 -2.4222 C 0 0 0 0 0 0 -5.5472 -2.1491 -1.4742 C 0 0 0 0 0 0 -6.1620 -2.3967 -0.2760 C 0 0 0 0 0 0 -7.4920 -2.6773 -0.5166 N 0 0 0 0 0 0 -7.7528 -2.6199 -1.8396 N 0 0 0 0 0 0 -8.5150 -3.0002 0.4151 C 0 0 0 0 0 0 -8.3423 -2.7366 1.7942 C 0 0 0 0 0 0 -9.3567 -3.0623 2.7165 C 0 0 0 0 0 0 -10.5538 -3.6533 2.2704 C 0 0 0 0 0 0 -10.7375 -3.9161 0.9000 C 0 0 0 0 0 0 -9.7240 -3.5904 -0.0226 C 0 0 0 0 0 0 -4.1775 -1.7966 -1.7599 C 0 0 0 0 0 0 -3.1847 -1.4715 -0.9020 C 0 0 0 0 0 0 -1.8339 -1.1358 -1.3352 C 0 0 0 0 0 0 -1.4748 -1.1435 -2.5135 O 0 0 0 0 0 0 -1.0268 -0.8205 -0.2944 N 0 0 0 0 0 0 -1.5663 -0.8816 0.9536 C 0 0 0 0 0 0 -0.8696 -0.6002 2.4456 S 0 0 0 0 0 0 -3.2326 -1.3435 0.8422 S 0 0 0 0 0 0 0.3757 -0.4093 -0.5274 C 0 0 0 0 0 0 0.5140 1.1231 -0.6927 C 0 0 0 0 0 0 1.9589 1.5665 -0.9289 C 0 0 0 0 0 0 2.8549 0.6944 -0.9290 O 0 0 0 0 0 0 -5.1642 0.5827 -11.9122 H 0 0 0 0 0 0 -5.7017 1.6116 -10.5869 H 0 0 0 0 0 0 -4.1127 0.8497 -10.5246 H 0 0 0 0 0 0 -5.2103 -1.4151 -10.4218 H 0 0 0 0 0 0 -6.7851 -0.6624 -10.4828 H 0 0 0 0 0 0 -6.3325 0.4845 -8.3061 H 0 0 0 0 0 0 -4.7365 -0.2777 -8.2460 H 0 0 0 0 0 0 -5.6026 0.2602 -6.1192 H 0 0 0 0 0 0 -5.7576 -0.1335 -3.7138 H 0 0 0 0 0 0 -7.1869 -3.6804 -6.8734 H 0 0 0 0 0 0 -8.4738 -4.3856 -3.8851 H 0 0 0 0 0 0 -7.5147 -5.2203 -5.1099 H 0 0 0 0 0 0 -6.8190 -4.8947 -3.5249 H 0 0 0 0 0 0 -5.7659 -2.4089 0.7256 H 0 0 0 0 0 0 -7.4400 -2.2734 2.1619 H 0 0 0 0 0 0 -9.2166 -2.8546 3.7674 H 0 0 0 0 0 0 -11.3319 -3.9014 2.9780 H 0 0 0 0 0 0 -11.6558 -4.3664 0.5525 H 0 0 0 0 0 0 -9.8779 -3.7972 -1.0720 H 0 0 0 0 0 0 -3.8983 -1.8074 -2.8062 H 0 0 0 0 0 0 0.7732 -0.8959 -1.4206 H 0 0 0 0 0 0 1.0334 -0.7560 0.2711 H 0 0 0 0 0 0 -0.0799 1.4719 -1.5370 H 0 0 0 0 0 0 0.1546 1.6437 0.1941 H 0 0 0 0 0 0 2.1333 2.7905 -1.1030 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 16 2 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 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 30 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 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03852082 > 23.397 > 7.88012e-05 > 1 $$$$ ZINC03852193 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.6852 0.8087 0.2711 C 0 0 0 0 0 0 -3.5820 1.8650 0.1876 C 0 0 0 0 0 0 -2.3264 1.2077 0.2751 O 0 0 0 0 0 0 -1.1832 1.9705 0.1740 C 0 0 0 0 0 0 0.0460 1.2833 0.1847 C 0 0 0 0 0 0 1.2643 1.9822 0.0808 C 0 0 0 0 0 0 1.2789 3.3890 -0.0352 C 0 0 0 0 0 0 0.0485 4.0806 -0.0347 C 0 0 0 0 0 0 -1.1713 3.3829 0.0657 C 0 0 0 0 0 0 2.5541 4.1112 -0.1561 C 0 0 0 0 0 0 2.8733 5.2752 -0.9246 C 0 0 0 0 0 0 4.1879 5.5046 -0.6190 C 0 0 0 0 0 0 4.6113 4.5268 0.2575 N 0 0 0 0 0 0 3.6016 3.6723 0.5282 N 0 0 0 0 0 0 5.8960 4.3486 0.8390 C 0 0 0 0 0 0 6.8540 5.3889 0.8023 C 0 0 0 0 0 0 8.1282 5.2083 1.3761 C 0 0 0 0 0 0 8.4582 3.9874 1.9937 C 0 0 0 0 0 0 7.5116 2.9468 2.0391 C 0 0 0 0 0 0 6.2375 3.1269 1.4658 C 0 0 0 0 0 0 1.9995 6.0298 -1.7880 C 0 0 0 0 0 0 2.1235 7.3137 -2.1906 C 0 0 0 0 0 0 1.1797 7.9652 -3.0891 C 0 0 0 0 0 0 0.1769 7.4153 -3.5470 O 0 0 0 0 0 0 1.5200 9.2509 -3.3415 N 0 0 0 0 0 0 2.6153 9.7434 -2.7008 C 0 0 0 0 0 0 3.2615 11.2838 -2.7167 S 0 0 0 0 0 0 3.3325 8.4953 -1.7356 S 0 0 0 0 0 0 0.7389 10.0581 -4.3021 C 0 0 0 0 0 0 1.3162 9.9395 -5.7250 C 0 0 0 0 0 0 0.5327 10.7654 -6.7614 C 0 0 0 0 0 0 1.1159 10.6468 -8.1715 C 0 0 0 0 0 0 2.1335 9.9379 -8.3359 O 0 0 0 0 0 0 -4.6285 0.2600 1.2113 H 0 0 0 0 0 0 -5.6714 1.2683 0.2078 H 0 0 0 0 0 0 -4.5964 0.0894 -0.5432 H 0 0 0 0 0 0 -3.6953 2.5790 1.0049 H 0 0 0 0 0 0 -3.6641 2.4073 -0.7558 H 0 0 0 0 0 0 0.0528 0.2068 0.2695 H 0 0 0 0 0 0 2.1965 1.4361 0.0867 H 0 0 0 0 0 0 0.0326 5.1579 -0.1053 H 0 0 0 0 0 0 -2.0842 3.9580 0.0578 H 0 0 0 0 0 0 4.8610 6.2689 -0.9720 H 0 0 0 0 0 0 6.6258 6.3386 0.3440 H 0 0 0 0 0 0 8.8526 6.0093 1.3434 H 0 0 0 0 0 0 9.4355 3.8494 2.4335 H 0 0 0 0 0 0 7.7597 2.0084 2.5131 H 0 0 0 0 0 0 5.5214 2.3188 1.5067 H 0 0 0 0 0 0 1.1603 5.4877 -2.2052 H 0 0 0 0 0 0 -0.3042 9.7372 -4.3145 H 0 0 0 0 0 0 0.6923 11.1062 -4.0052 H 0 0 0 0 0 0 2.3583 10.2632 -5.7369 H 0 0 0 0 0 0 1.3194 8.8943 -6.0395 H 0 0 0 0 0 0 -0.5066 10.4417 -6.8016 H 0 0 0 0 0 0 0.5331 11.8201 -6.4890 H 0 0 0 0 0 0 0.5195 11.2804 -9.0668 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 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 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 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 2 0 0 0 21 49 1 0 0 0 22 28 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 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03852193 > 9.28581 > 7.39954e-05 > 1 $$$$ ZINC03852741 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.9253 7.6926 -0.2524 C 0 0 0 0 0 0 3.4786 6.6802 -1.3107 C 0 0 0 0 0 0 2.0644 6.5917 -1.3035 O 0 0 0 0 0 0 1.4501 5.7535 -2.1612 C 0 0 0 0 0 0 2.0542 5.0461 -2.9690 O 0 0 0 0 0 0 -0.0366 5.7726 -2.0307 C 0 0 0 0 0 0 -0.6971 6.6061 -1.0975 C 0 0 0 0 0 0 -2.1024 6.5992 -1.0001 C 0 0 0 0 0 0 -2.8769 5.7557 -1.8237 C 0 0 0 0 0 0 -2.2201 4.9300 -2.7667 C 0 0 0 0 0 0 -0.8149 4.9382 -2.8633 C 0 0 0 0 0 0 -4.2897 5.8241 -1.6767 N 0 0 0 0 0 0 -5.2409 4.9452 -2.0510 C 0 0 0 0 0 0 -4.9775 3.8781 -2.6007 O 0 0 0 0 0 0 -6.6139 5.3557 -1.7388 C 0 0 0 0 0 0 -7.6533 4.5730 -2.0933 C 0 0 0 0 0 0 -9.0371 4.8897 -1.7710 C 0 0 0 0 0 0 -9.9239 4.0443 -1.8763 O 0 0 0 0 0 0 -9.3090 6.1429 -1.3108 N 0 0 0 0 0 0 -8.4588 7.2458 -1.5155 C 0 0 0 0 0 0 -8.8364 8.3676 -2.0465 N 0 0 0 0 0 0 -10.1528 8.5121 -2.6429 C 0 0 0 0 0 0 -10.1126 9.6116 -3.6849 C 0 0 0 0 0 0 -10.2150 10.9626 -3.2921 C 0 0 0 0 0 0 -10.1779 11.9861 -4.2593 C 0 0 0 0 0 0 -10.0356 11.6622 -5.6225 C 0 0 0 0 0 0 -9.9273 10.3148 -6.0179 C 0 0 0 0 0 0 -9.9642 9.2911 -5.0509 C 0 0 0 0 0 0 -6.7795 6.9244 -0.9088 S 0 0 0 0 0 0 -10.4784 6.3767 -0.4365 C 0 0 0 0 0 0 -10.5703 5.4438 0.7649 C 0 0 0 0 0 0 -11.6257 4.5137 0.8716 C 0 0 0 0 0 0 -11.6996 3.6521 1.9832 C 0 0 0 0 0 0 -10.7209 3.7183 2.9934 C 0 0 0 0 0 0 -9.6662 4.6457 2.8911 C 0 0 0 0 0 0 -9.5906 5.5065 1.7791 C 0 0 0 0 0 0 5.0116 7.7813 -0.2355 H 0 0 0 0 0 0 3.5121 8.6807 -0.4561 H 0 0 0 0 0 0 3.5990 7.3891 0.7426 H 0 0 0 0 0 0 3.9122 5.7010 -1.1020 H 0 0 0 0 0 0 3.8255 6.9895 -2.2979 H 0 0 0 0 0 0 -0.1343 7.2598 -0.4469 H 0 0 0 0 0 0 -2.5767 7.2473 -0.2778 H 0 0 0 0 0 0 -2.7704 4.2848 -3.4353 H 0 0 0 0 0 0 -0.3345 4.2961 -3.5886 H 0 0 0 0 0 0 -4.6325 6.6299 -1.1805 H 0 0 0 0 0 0 -7.4695 3.6342 -2.5982 H 0 0 0 0 0 0 -10.5031 7.5937 -3.1201 H 0 0 0 0 0 0 -10.8901 8.7868 -1.8874 H 0 0 0 0 0 0 -10.3162 11.2152 -2.2466 H 0 0 0 0 0 0 -10.2558 13.0197 -3.9548 H 0 0 0 0 0 0 -10.0058 12.4471 -6.3643 H 0 0 0 0 0 0 -9.8136 10.0662 -7.0631 H 0 0 0 0 0 0 -9.8752 8.2601 -5.3612 H 0 0 0 0 0 0 -10.4967 7.3933 -0.0391 H 0 0 0 0 0 0 -11.3817 6.2755 -1.0402 H 0 0 0 0 0 0 -12.3730 4.4445 0.0940 H 0 0 0 0 0 0 -12.5050 2.9357 2.0566 H 0 0 0 0 0 0 -10.7779 3.0549 3.8442 H 0 0 0 0 0 0 -8.9151 4.6946 3.6660 H 0 0 0 0 0 0 -8.7787 6.2153 1.7099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 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 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 29 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 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 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03852741 > 8.9419 > 7.67509e-05 > 1 $$$$ ZINC03852742 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.2279 1.2512 -2.0447 C 0 0 0 0 0 0 -8.3468 0.0504 -1.6794 C 0 0 0 0 0 0 -6.8529 0.3923 -1.6713 C 0 0 0 0 0 0 -6.1291 -0.7789 -1.3235 O 0 0 0 0 0 0 -4.7546 -0.7055 -1.2703 C 0 0 0 0 0 0 -4.0661 -1.8894 -0.9449 C 0 0 0 0 0 0 -2.6609 -1.9106 -0.8676 C 0 0 0 0 0 0 -1.9128 -0.7431 -1.1238 C 0 0 0 0 0 0 -2.5995 0.4535 -1.4379 C 0 0 0 0 0 0 -4.0056 0.4712 -1.5147 C 0 0 0 0 0 0 -0.4992 -0.8366 -1.0056 N 0 0 0 0 0 0 0.4617 -0.0415 -1.5170 C 0 0 0 0 0 0 0.2082 0.9278 -2.2290 O 0 0 0 0 0 0 1.8325 -0.4386 -1.1793 C 0 0 0 0 0 0 2.8809 0.2336 -1.6964 C 0 0 0 0 0 0 4.2653 -0.0679 -1.3623 C 0 0 0 0 0 0 5.1716 0.7147 -1.6421 O 0 0 0 0 0 0 4.5170 -1.2285 -0.6943 N 0 0 0 0 0 0 3.6284 -2.3199 -0.6740 C 0 0 0 0 0 0 3.9535 -3.5303 -1.0087 N 0 0 0 0 0 0 5.2436 -3.8245 -1.6077 C 0 0 0 0 0 0 5.1334 -5.0869 -2.4388 C 0 0 0 0 0 0 5.1939 -6.3512 -1.8161 C 0 0 0 0 0 0 5.0915 -7.5258 -2.5869 C 0 0 0 0 0 0 4.9258 -7.4402 -3.9828 C 0 0 0 0 0 0 4.8594 -6.1796 -4.6073 C 0 0 0 0 0 0 4.9615 -5.0047 -3.8368 C 0 0 0 0 0 0 1.9816 -1.8378 -0.0856 S 0 0 0 0 0 0 5.7093 -1.3445 0.1726 C 0 0 0 0 0 0 5.8716 -0.2166 1.1844 C 0 0 0 0 0 0 6.9606 0.6758 1.0949 C 0 0 0 0 0 0 7.1000 1.7180 2.0318 C 0 0 0 0 0 0 6.1533 1.8709 3.0630 C 0 0 0 0 0 0 5.0654 0.9819 3.1563 C 0 0 0 0 0 0 4.9243 -0.0596 2.2189 C 0 0 0 0 0 0 -10.2825 0.9745 -2.0416 H 0 0 0 0 0 0 -9.0968 2.0675 -1.3337 H 0 0 0 0 0 0 -8.9869 1.6294 -3.0386 H 0 0 0 0 0 0 -8.5272 -0.7606 -2.3859 H 0 0 0 0 0 0 -8.6358 -0.3271 -0.6980 H 0 0 0 0 0 0 -6.6588 1.1853 -0.9472 H 0 0 0 0 0 0 -6.5487 0.7459 -2.6580 H 0 0 0 0 0 0 -4.6273 -2.7923 -0.7534 H 0 0 0 0 0 0 -2.1675 -2.8380 -0.6167 H 0 0 0 0 0 0 -2.0701 1.3770 -1.6178 H 0 0 0 0 0 0 -4.4843 1.4061 -1.7614 H 0 0 0 0 0 0 -0.1600 -1.6440 -0.5091 H 0 0 0 0 0 0 2.7067 1.0742 -2.3547 H 0 0 0 0 0 0 5.6059 -3.0169 -2.2481 H 0 0 0 0 0 0 5.9974 -3.9903 -0.8367 H 0 0 0 0 0 0 5.3129 -6.4206 -0.7446 H 0 0 0 0 0 0 5.1374 -8.4924 -2.1065 H 0 0 0 0 0 0 4.8461 -8.3410 -4.5739 H 0 0 0 0 0 0 4.7280 -6.1135 -5.6776 H 0 0 0 0 0 0 4.9046 -4.0414 -4.3224 H 0 0 0 0 0 0 5.7115 -2.2743 0.7447 H 0 0 0 0 0 0 6.5930 -1.3845 -0.4661 H 0 0 0 0 0 0 7.6840 0.5762 0.2982 H 0 0 0 0 0 0 7.9310 2.4041 1.9546 H 0 0 0 0 0 0 6.2605 2.6724 3.7795 H 0 0 0 0 0 0 4.3389 1.1008 3.9471 H 0 0 0 0 0 0 4.0872 -0.7373 2.2995 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 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 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 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03852742 > 7.01921 > 9.26605e-05 > 1 $$$$ ZINC03852811 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5942 7.2628 0.0560 C 0 0 0 0 0 0 4.2497 6.5369 0.1235 C 0 0 0 0 0 0 4.4934 5.1411 0.0347 O 0 0 0 0 0 0 3.4219 4.2779 0.1446 C 0 0 0 0 0 0 2.0748 4.7079 0.2378 C 0 0 0 0 0 0 1.0228 3.7787 0.3682 C 0 0 0 0 0 0 1.3184 2.4038 0.3768 C 0 0 0 0 0 0 2.6502 1.9623 0.2768 C 0 0 0 0 0 0 3.7116 2.8944 0.1625 C 0 0 0 0 0 0 5.0396 2.5345 0.0647 O 0 0 0 0 0 0 5.3831 1.1575 0.1350 C 0 0 0 0 0 0 6.8823 0.9255 0.0497 C 0 0 0 0 0 0 7.7924 1.9982 0.1739 C 0 0 0 0 0 0 9.1798 1.7640 0.1033 C 0 0 0 0 0 0 9.6652 0.4559 -0.0883 C 0 0 0 0 0 0 8.7622 -0.6181 -0.2080 C 0 0 0 0 0 0 7.3747 -0.3834 -0.1375 C 0 0 0 0 0 0 -0.3759 4.2180 0.4616 C 0 0 0 0 0 0 -0.9070 5.1871 1.2419 C 0 0 0 0 0 0 -0.3375 5.9856 2.3053 C 0 0 0 0 0 0 0.8134 5.8016 2.9745 C 0 0 0 0 0 0 -1.2720 6.9316 2.6101 N 0 0 0 0 0 0 -1.3515 7.3424 3.5320 H 0 0 0 0 0 0 -2.4446 6.6897 1.9042 N 0 0 0 0 0 0 -2.2874 5.6282 1.0750 C 0 0 0 0 0 0 -3.1340 5.1420 0.3218 O 0 0 0 0 0 0 -3.6125 7.4715 2.1635 C 0 0 0 0 0 0 -4.6440 7.6228 1.2056 C 0 0 0 0 0 0 -5.7698 8.4214 1.4879 C 0 0 0 0 0 0 -5.8735 9.0840 2.7264 C 0 0 0 0 0 0 -4.8530 8.9522 3.6911 C 0 0 0 0 0 0 -3.7337 8.1456 3.4012 C 0 0 0 0 0 0 -4.9453 9.6614 5.0135 C 0 0 0 0 0 0 -4.0037 9.5248 5.8275 O 0 0 0 0 0 0 5.4585 8.3423 0.1202 H 0 0 0 0 0 0 6.2429 6.9552 0.8763 H 0 0 0 0 0 0 6.1085 7.0421 -0.8794 H 0 0 0 0 0 0 3.6139 6.8654 -0.7001 H 0 0 0 0 0 0 3.7488 6.7795 1.0623 H 0 0 0 0 0 0 1.8188 5.7559 0.2160 H 0 0 0 0 0 0 0.5199 1.6814 0.4667 H 0 0 0 0 0 0 2.8294 0.8992 0.2916 H 0 0 0 0 0 0 5.0299 0.7317 1.0755 H 0 0 0 0 0 0 4.9069 0.6168 -0.6844 H 0 0 0 0 0 0 7.4286 3.0055 0.3227 H 0 0 0 0 0 0 9.8694 2.5902 0.1970 H 0 0 0 0 0 0 10.7293 0.2774 -0.1421 H 0 0 0 0 0 0 9.1334 -1.6221 -0.3532 H 0 0 0 0 0 0 6.6864 -1.2110 -0.2280 H 0 0 0 0 0 0 -1.0279 3.7715 -0.2769 H 0 0 0 0 0 0 1.0929 6.4563 3.7872 H 0 0 0 0 0 0 1.4872 4.9892 2.7522 H 0 0 0 0 0 0 -4.5833 7.1379 0.2435 H 0 0 0 0 0 0 -6.5541 8.5319 0.7547 H 0 0 0 0 0 0 -6.7312 9.7023 2.9521 H 0 0 0 0 0 0 -2.9778 8.0588 4.1662 H 0 0 0 0 0 0 -5.9525 10.3637 5.2513 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03852811 > 48.0624 > 0.00011926 > 1 $$$$ ZINC03852812 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1142 -1.7051 -5.8991 C 0 0 0 0 0 0 5.1919 -2.0900 -4.8843 C 0 0 0 0 0 0 4.8984 -1.4394 -3.6582 O 0 0 0 0 0 0 5.7102 -1.6853 -2.5686 C 0 0 0 0 0 0 6.8833 -2.4797 -2.6255 C 0 0 0 0 0 0 7.6717 -2.6996 -1.4784 C 0 0 0 0 0 0 7.2855 -2.1032 -0.2621 C 0 0 0 0 0 0 6.1237 -1.3147 -0.1900 C 0 0 0 0 0 0 5.3270 -1.0992 -1.3410 C 0 0 0 0 0 0 4.1779 -0.3360 -1.3449 O 0 0 0 0 0 0 3.6913 0.1686 -0.1086 C 0 0 0 0 0 0 2.3861 0.9311 -0.2637 C 0 0 0 0 0 0 1.9041 1.7113 0.8084 C 0 0 0 0 0 0 0.6900 2.4156 0.6859 C 0 0 0 0 0 0 -0.0506 2.3402 -0.5096 C 0 0 0 0 0 0 0.4229 1.5587 -1.5813 C 0 0 0 0 0 0 1.6369 0.8545 -1.4583 C 0 0 0 0 0 0 8.8893 -3.5210 -1.6005 C 0 0 0 0 0 0 9.3591 -4.5089 -0.8011 C 0 0 0 0 0 0 10.6140 -5.2048 -0.9571 C 0 0 0 0 0 0 11.5867 -4.9584 -1.8515 C 0 0 0 0 0 0 10.6494 -6.1644 0.0088 N 0 0 0 0 0 0 11.5021 -6.5297 0.4144 H 0 0 0 0 0 0 9.5172 -6.0828 0.8052 N 0 0 0 0 0 0 8.6848 -5.1105 0.3544 C 0 0 0 0 0 0 7.5848 -4.8252 0.8287 O 0 0 0 0 0 0 9.3878 -6.9295 1.9484 C 0 0 0 0 0 0 8.1261 -7.3122 2.4635 C 0 0 0 0 0 0 8.0407 -8.1711 3.5771 C 0 0 0 0 0 0 9.2139 -8.6636 4.1814 C 0 0 0 0 0 0 10.4803 -8.2998 3.6778 C 0 0 0 0 0 0 10.5548 -7.4334 2.5683 C 0 0 0 0 0 0 11.7409 -8.8269 4.3047 C 0 0 0 0 0 0 12.8383 -8.4927 3.8025 O 0 0 0 0 0 0 4.2954 -2.1816 -6.8623 H 0 0 0 0 0 0 3.1275 -2.0115 -5.5512 H 0 0 0 0 0 0 4.0942 -0.6262 -6.0539 H 0 0 0 0 0 0 6.1709 -1.7815 -5.2539 H 0 0 0 0 0 0 5.1995 -3.1729 -4.7499 H 0 0 0 0 0 0 7.1990 -2.9407 -3.5476 H 0 0 0 0 0 0 7.8792 -2.2517 0.6284 H 0 0 0 0 0 0 5.8683 -0.8882 0.7668 H 0 0 0 0 0 0 4.4290 0.8425 0.3297 H 0 0 0 0 0 0 3.5221 -0.6522 0.5903 H 0 0 0 0 0 0 2.4672 1.7697 1.7285 H 0 0 0 0 0 0 0.3268 3.0122 1.5100 H 0 0 0 0 0 0 -0.9820 2.8792 -0.6042 H 0 0 0 0 0 0 -0.1436 1.4963 -2.4988 H 0 0 0 0 0 0 1.9924 0.2544 -2.2844 H 0 0 0 0 0 0 9.5198 -3.2199 -2.4213 H 0 0 0 0 0 0 11.5063 -4.1721 -2.5863 H 0 0 0 0 0 0 12.4921 -5.5481 -1.8613 H 0 0 0 0 0 0 7.2123 -6.9610 2.0089 H 0 0 0 0 0 0 7.0763 -8.4588 3.9671 H 0 0 0 0 0 0 9.1597 -9.3270 5.0335 H 0 0 0 0 0 0 11.5387 -7.1638 2.2166 H 0 0 0 0 0 0 11.6500 -9.5818 5.2976 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03852812 > 50.1695 > 0.000109507 > 1 $$$$ ZINC03853344 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.1411 0.5979 -4.9828 C 0 0 0 0 0 0 5.8855 -0.4601 -4.1667 C 0 0 0 0 0 0 4.9825 -1.0029 -3.2164 O 0 0 0 0 0 0 5.4441 -1.9620 -2.3371 C 0 0 0 0 0 0 6.7629 -2.4818 -2.3614 C 0 0 0 0 0 0 7.1770 -3.4524 -1.4285 C 0 0 0 0 0 0 6.2521 -3.9339 -0.4821 C 0 0 0 0 0 0 4.9409 -3.4269 -0.4465 C 0 0 0 0 0 0 4.5274 -2.4366 -1.3714 C 0 0 0 0 0 0 3.2591 -1.8948 -1.3972 O 0 0 0 0 0 0 2.3275 -2.2860 -0.3980 C 0 0 0 0 0 0 0.9956 -1.5671 -0.5310 C 0 0 0 0 0 0 -0.1240 -2.0349 0.1889 C 0 0 0 0 0 0 -1.3631 -1.3723 0.0861 C 0 0 0 0 0 0 -1.4877 -0.2352 -0.7353 C 0 0 0 0 0 0 -0.3724 0.2395 -1.4521 C 0 0 0 0 0 0 0.8665 -0.4231 -1.3488 C 0 0 0 0 0 0 8.5393 -4.0050 -1.5168 C 0 0 0 0 0 0 9.5511 -4.0242 -0.6036 C 0 0 0 0 0 0 9.4792 -3.3438 0.6948 C 0 0 0 0 0 0 8.4983 -2.6367 1.1486 N 0 0 0 0 0 0 10.6268 -3.5031 1.4720 N 0 0 0 0 0 0 11.7422 -4.2223 1.0630 C 0 0 0 0 0 0 11.8512 -4.8236 -0.0780 N 0 0 0 0 0 0 10.7861 -4.7657 -0.9848 C 0 0 0 0 0 0 10.9017 -5.3333 -2.0715 O 0 0 0 0 0 0 12.9583 -4.1556 2.3837 S 0 0 0 0 0 0 11.7995 -3.1784 3.2993 C 0 0 0 0 0 0 10.6927 -2.9496 2.6895 N 0 0 0 0 0 0 12.0356 -2.6511 4.6557 C 0 0 0 0 0 0 13.2383 -1.9432 4.8625 C 0 0 0 0 0 0 13.5211 -1.4080 6.1333 C 0 0 0 0 0 0 12.6064 -1.5832 7.1890 C 0 0 0 0 0 0 11.4096 -2.2970 6.9811 C 0 0 0 0 0 0 11.1070 -2.8452 5.7153 C 0 0 0 0 0 0 9.8121 -3.6304 5.5546 C 0 0 0 0 0 0 4.2872 0.1597 -5.4997 H 0 0 0 0 0 0 4.7689 1.3943 -4.3381 H 0 0 0 0 0 0 5.7943 1.0469 -5.7307 H 0 0 0 0 0 0 6.7391 -0.0025 -3.6641 H 0 0 0 0 0 0 6.2551 -1.2427 -4.8310 H 0 0 0 0 0 0 7.4831 -2.1432 -3.0889 H 0 0 0 0 0 0 6.5554 -4.6853 0.2316 H 0 0 0 0 0 0 4.2721 -3.8163 0.3040 H 0 0 0 0 0 0 2.7290 -2.0699 0.5933 H 0 0 0 0 0 0 2.1448 -3.3596 -0.4655 H 0 0 0 0 0 0 -0.0338 -2.9056 0.8219 H 0 0 0 0 0 0 -2.2179 -1.7362 0.6375 H 0 0 0 0 0 0 -2.4376 0.2735 -0.8152 H 0 0 0 0 0 0 -0.4644 1.1123 -2.0820 H 0 0 0 0 0 0 1.7182 -0.0512 -1.9013 H 0 0 0 0 0 0 8.6862 -4.5267 -2.4514 H 0 0 0 0 0 0 8.7489 -2.2822 2.0626 H 0 0 0 0 0 0 13.9430 -1.7977 4.0559 H 0 0 0 0 0 0 14.4379 -0.8604 6.2983 H 0 0 0 0 0 0 12.8239 -1.1702 8.1639 H 0 0 0 0 0 0 10.7242 -2.4237 7.8072 H 0 0 0 0 0 0 9.9877 -4.5784 5.0455 H 0 0 0 0 0 0 9.3644 -3.8582 6.5223 H 0 0 0 0 0 0 9.0857 -3.0553 4.9797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 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 53 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 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03853344 > 60.5237 > 0.000108637 > 1 $$$$ ZINC03853700 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.7628 3.2235 -8.1177 C 0 0 0 0 0 0 -6.9241 4.3040 -8.4931 O 0 0 0 0 0 0 -5.9438 4.7188 -7.6147 C 0 0 0 0 0 0 -5.7333 4.1338 -6.3407 C 0 0 0 0 0 0 -4.7167 4.5982 -5.4811 C 0 0 0 0 0 0 -3.9013 5.6672 -5.9083 C 0 0 0 0 0 0 -4.0987 6.2551 -7.1704 C 0 0 0 0 0 0 -5.1216 5.7895 -8.0320 C 0 0 0 0 0 0 -5.3732 6.3222 -9.2788 O 0 0 0 0 0 0 -4.5813 7.4177 -9.7259 C 0 0 0 0 0 0 -4.9788 7.9188 -11.1019 C 0 0 0 0 0 0 -5.9945 7.2873 -11.8524 C 0 0 0 0 0 0 -6.3372 7.7774 -13.1281 C 0 0 0 0 0 0 -5.6659 8.8984 -13.6568 C 0 0 0 0 0 0 -4.6476 9.5385 -12.9172 C 0 0 0 0 0 0 -4.3122 9.0391 -11.6402 C 0 0 0 0 0 0 -3.9280 10.7354 -13.4779 C 0 0 0 0 0 0 -3.0318 11.2721 -12.7878 O 0 0 0 0 0 0 -4.5763 3.9710 -4.1547 C 0 0 0 0 0 0 -4.1333 4.5383 -3.0137 C 0 0 0 0 0 0 -3.9771 3.8504 -1.7563 C 0 0 0 0 0 0 -4.1762 2.6625 -1.4967 O 0 0 0 0 0 0 -3.5604 4.8032 -0.9050 N 0 0 0 0 0 0 -3.4115 5.9937 -1.5167 C 0 0 0 0 0 0 -3.0115 7.0390 -1.0120 O 0 0 0 0 0 0 -3.7804 5.8468 -2.7857 N 0 0 0 0 0 0 -3.1290 4.5362 0.4680 C 0 0 0 0 0 0 -1.6924 4.0469 0.5436 C 0 0 0 0 0 0 -1.4110 2.6649 0.5194 C 0 0 0 0 0 0 -0.0773 2.2147 0.5731 C 0 0 0 0 0 0 0.9783 3.1436 0.6472 C 0 0 0 0 0 0 0.7002 4.5239 0.6637 C 0 0 0 0 0 0 -0.6329 4.9758 0.6099 C 0 0 0 0 0 0 2.6107 2.5908 0.7144 Cl 0 0 0 0 0 0 -8.3421 3.4604 -7.2244 H 0 0 0 0 0 0 -8.4685 3.0222 -8.9236 H 0 0 0 0 0 0 -7.1876 2.3123 -7.9484 H 0 0 0 0 0 0 -6.3555 3.3218 -5.9992 H 0 0 0 0 0 0 -3.0959 6.0355 -5.2919 H 0 0 0 0 0 0 -3.4457 7.0644 -7.4591 H 0 0 0 0 0 0 -4.6728 8.2521 -9.0288 H 0 0 0 0 0 0 -3.5312 7.1248 -9.7695 H 0 0 0 0 0 0 -6.5127 6.4280 -11.4535 H 0 0 0 0 0 0 -7.1134 7.2974 -13.7042 H 0 0 0 0 0 0 -5.9213 9.2822 -14.6345 H 0 0 0 0 0 0 -3.5314 9.5339 -11.0802 H 0 0 0 0 0 0 -4.8139 2.9156 -4.1209 H 0 0 0 0 0 0 -3.8082 6.5718 -3.4845 H 0 0 0 0 0 0 -3.7890 3.7954 0.9231 H 0 0 0 0 0 0 -3.2356 5.4353 1.0779 H 0 0 0 0 0 0 -2.2166 1.9468 0.4518 H 0 0 0 0 0 0 0.1377 1.1565 0.5540 H 0 0 0 0 0 0 1.5110 5.2355 0.7148 H 0 0 0 0 0 0 -0.8396 6.0372 0.6151 H 0 0 0 0 0 0 -4.2492 11.1534 -14.6129 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 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 15 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 19 20 2 0 0 0 19 47 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 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03853700 > 14.3067 > 6.74971e-05 > 1 $$$$ ZINC03854053 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.4784 -3.3342 7.8382 C 0 0 0 0 0 0 -7.4121 -2.3464 8.3158 C 0 0 0 0 0 0 -6.7182 -1.8761 7.1732 O 0 0 0 0 0 0 -5.7524 -0.9064 7.3264 C 0 0 0 0 0 0 -5.3020 -0.4166 8.5774 C 0 0 0 0 0 0 -4.3063 0.5798 8.6334 C 0 0 0 0 0 0 -3.7566 1.0985 7.4452 C 0 0 0 0 0 0 -4.2042 0.6107 6.2025 C 0 0 0 0 0 0 -5.1896 -0.3862 6.1428 C 0 0 0 0 0 0 -5.6244 -0.8837 4.9380 O 0 0 0 0 0 0 -5.3053 -0.3368 3.7061 C 0 0 0 0 0 0 -5.8917 -0.7366 2.6426 N 0 0 0 0 0 0 -6.9129 -1.6922 2.7116 C 0 0 0 0 0 0 -6.7965 -2.8686 1.9427 C 0 0 0 0 0 0 -7.8085 -3.8494 1.9797 C 0 0 0 0 0 0 -8.9589 -3.6679 2.7776 C 0 0 0 0 0 0 -9.0847 -2.4810 3.5304 C 0 0 0 0 0 0 -8.0774 -1.4969 3.4927 C 0 0 0 0 0 0 -10.0342 -4.7207 2.8245 C 0 0 0 0 0 0 -11.0328 -4.5275 3.5545 O 0 0 0 0 0 0 -4.2022 0.7084 3.7435 C 0 0 0 0 0 0 -3.7129 1.1219 4.9344 C 0 0 0 0 0 0 -3.6333 1.3717 2.5497 C 0 0 0 0 0 0 -2.7848 2.2648 2.6012 O 0 0 0 0 0 0 -4.1104 0.9527 1.3658 N 0 0 0 0 0 0 -3.6703 1.2861 0.0126 C 0 0 0 0 0 0 -2.1715 1.4720 -0.1840 C 0 0 0 0 0 0 -1.6683 2.6628 -0.7503 C 0 0 0 0 0 0 -0.2812 2.8299 -0.9318 C 0 0 0 0 0 0 0.6075 1.8062 -0.5493 C 0 0 0 0 0 0 0.1100 0.6158 0.0143 C 0 0 0 0 0 0 -1.2762 0.4477 0.1932 C 0 0 0 0 0 0 1.2000 -0.6368 0.4813 Cl 0 0 0 0 0 0 -9.0535 -3.7333 8.6731 H 0 0 0 0 0 0 -9.1752 -2.8557 7.1485 H 0 0 0 0 0 0 -8.0257 -4.1738 7.3095 H 0 0 0 0 0 0 -6.7246 -2.8450 9.0005 H 0 0 0 0 0 0 -7.8862 -1.5180 8.8442 H 0 0 0 0 0 0 -5.7052 -0.7942 9.5041 H 0 0 0 0 0 0 -3.9677 0.9490 9.5903 H 0 0 0 0 0 0 -3.0008 1.8692 7.4900 H 0 0 0 0 0 0 -5.9264 -3.0343 1.3266 H 0 0 0 0 0 0 -7.7145 -4.7559 1.3991 H 0 0 0 0 0 0 -9.9664 -2.3385 4.1385 H 0 0 0 0 0 0 -8.2050 -0.6003 4.0797 H 0 0 0 0 0 0 -2.9364 1.8721 4.9892 H 0 0 0 0 0 0 -4.8444 0.2508 1.4359 H 0 0 0 0 0 0 -4.1945 2.1925 -0.2926 H 0 0 0 0 0 0 -4.0086 0.4967 -0.6593 H 0 0 0 0 0 0 -2.3433 3.4566 -1.0363 H 0 0 0 0 0 0 0.1011 3.7454 -1.3585 H 0 0 0 0 0 0 1.6713 1.9327 -0.6835 H 0 0 0 0 0 0 -1.6519 -0.4659 0.6302 H 0 0 0 0 0 0 -9.8938 -5.7541 2.1322 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 22 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 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 2 0 0 0 19 54 1 0 0 0 21 22 2 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03854053 > 19.3436 > 9.33331e-05 > 1 $$$$ ZINC03854056 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.8837 -2.2609 1.1516 C 0 0 0 0 0 0 -1.2353 -1.9806 -0.2054 C 0 0 0 0 0 0 -1.1948 -0.5750 -0.3816 O 0 0 0 0 0 0 -0.5644 -0.0566 -1.4908 C 0 0 0 0 0 0 -0.0695 -0.8353 -2.5663 C 0 0 0 0 0 0 0.5631 -0.2132 -3.6618 C 0 0 0 0 0 0 0.7127 1.1868 -3.6911 C 0 0 0 0 0 0 0.2196 1.9600 -2.6228 C 0 0 0 0 0 0 -0.4183 1.3451 -1.5351 C 0 0 0 0 0 0 -0.9218 2.0907 -0.4969 O 0 0 0 0 0 0 -0.6229 3.4259 -0.2850 C 0 0 0 0 0 0 -0.9100 3.9945 0.8212 N 0 0 0 0 0 0 -1.4820 3.2869 1.8860 C 0 0 0 0 0 0 -2.6166 3.8355 2.5183 C 0 0 0 0 0 0 -3.2180 3.1766 3.6096 C 0 0 0 0 0 0 -2.6906 1.9607 4.0956 C 0 0 0 0 0 0 -1.5439 1.4204 3.4753 C 0 0 0 0 0 0 -0.9376 2.0794 2.3875 C 0 0 0 0 0 0 -3.3367 1.2543 5.2578 C 0 0 0 0 0 0 -2.8475 0.1707 5.6501 O 0 0 0 0 0 0 -0.0014 4.1301 -1.4808 C 0 0 0 0 0 0 0.3775 3.4033 -2.5572 C 0 0 0 0 0 0 0.2966 5.5798 -1.5430 C 0 0 0 0 0 0 0.8585 6.1108 -2.5052 O 0 0 0 0 0 0 -0.0969 6.2955 -0.4735 N 0 0 0 0 0 0 0.0051 7.6786 -0.1649 C 0 0 0 0 0 0 0.5036 8.6663 -1.0460 C 0 0 0 0 0 0 0.5620 10.0131 -0.6435 C 0 0 0 0 0 0 0.1204 10.3965 0.6451 C 0 0 0 0 0 0 -0.3791 9.4078 1.5150 C 0 0 0 0 0 0 -0.4423 8.0487 1.1220 C 0 0 0 0 0 0 -0.9258 7.0366 1.9260 O 0 0 0 0 0 0 -1.2984 7.3430 3.2611 C 0 0 0 0 0 0 0.1421 11.6908 1.1182 O 0 0 0 0 0 0 0.6430 12.7078 0.2636 C 0 0 0 0 0 0 -1.3149 -1.7998 1.9603 H 0 0 0 0 0 0 -2.8946 -1.8537 1.1941 H 0 0 0 0 0 0 -1.9433 -3.3304 1.3506 H 0 0 0 0 0 0 -1.8198 -2.4470 -0.9995 H 0 0 0 0 0 0 -0.2279 -2.3990 -0.2264 H 0 0 0 0 0 0 -0.1684 -1.9097 -2.5708 H 0 0 0 0 0 0 0.9390 -0.8129 -4.4777 H 0 0 0 0 0 0 1.2095 1.6605 -4.5254 H 0 0 0 0 0 0 -3.0363 4.7659 2.1673 H 0 0 0 0 0 0 -4.0922 3.5945 4.0877 H 0 0 0 0 0 0 -1.1354 0.4926 3.8491 H 0 0 0 0 0 0 -0.0575 1.6411 1.9425 H 0 0 0 0 0 0 0.8376 3.8724 -3.4155 H 0 0 0 0 0 0 -0.5154 5.7447 0.2756 H 0 0 0 0 0 0 0.8468 8.4207 -2.0381 H 0 0 0 0 0 0 0.9505 10.7320 -1.3476 H 0 0 0 0 0 0 -0.7146 9.7220 2.4907 H 0 0 0 0 0 0 -0.4636 7.7647 3.8224 H 0 0 0 0 0 0 -2.1418 8.0338 3.2903 H 0 0 0 0 0 0 -1.6048 6.4272 3.7672 H 0 0 0 0 0 0 1.6854 12.5272 -0.0024 H 0 0 0 0 0 0 0.0464 12.7938 -0.6456 H 0 0 0 0 0 0 0.5963 13.6665 0.7800 H 0 0 0 0 0 0 -4.3411 1.7747 5.7941 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 22 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 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 2 0 0 0 19 59 1 0 0 0 21 22 2 0 0 0 21 23 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 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03854056 > 30.6763 > 0.000103907 > 1 $$$$ ZINC03854430 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -10.5818 4.3857 -7.8449 C 0 0 0 0 0 0 -10.4264 3.9461 -6.5047 O 0 0 0 0 0 0 -11.5523 3.5786 -5.7969 C 0 0 0 0 0 0 -12.8575 3.5679 -6.3507 C 0 0 0 0 0 0 -13.9623 3.1781 -5.5719 C 0 0 0 0 0 0 -13.7763 2.7947 -4.2329 C 0 0 0 0 0 0 -12.4857 2.8011 -3.6731 C 0 0 0 0 0 0 -11.3649 3.1924 -4.4487 C 0 0 0 0 0 0 -10.0735 3.2239 -3.9641 O 0 0 0 0 0 0 -9.8347 2.8051 -2.6277 C 0 0 0 0 0 0 -8.3362 2.9169 -2.3271 C 0 0 0 0 0 0 -8.0176 4.2728 -2.0427 O 0 0 0 0 0 0 -6.7146 4.5830 -1.7207 C 0 0 0 0 0 0 -6.4382 5.9292 -1.4125 C 0 0 0 0 0 0 -5.1358 6.3382 -1.0672 C 0 0 0 0 0 0 -4.0847 5.4018 -1.0131 C 0 0 0 0 0 0 -4.3508 4.0561 -1.3415 C 0 0 0 0 0 0 -5.6535 3.6449 -1.6848 C 0 0 0 0 0 0 -2.7219 5.8651 -0.7013 C 0 0 0 0 0 0 -1.8474 5.4808 0.2716 C 0 0 0 0 0 0 -2.1892 4.5329 1.3391 C 0 0 0 0 0 0 -3.3265 3.9508 1.5278 N 0 0 0 0 0 0 -1.1372 4.2828 2.2214 N 0 0 0 0 0 0 0.1128 4.8764 2.1177 C 0 0 0 0 0 0 0.4508 5.7259 1.2017 N 0 0 0 0 0 0 -0.4889 6.0923 0.2308 C 0 0 0 0 0 0 -0.1613 6.9084 -0.6312 O 0 0 0 0 0 0 1.1307 4.2554 3.4594 S 0 0 0 0 0 0 -0.2626 3.2845 3.9796 C 0 0 0 0 0 0 -1.3048 3.4291 3.2404 N 0 0 0 0 0 0 -0.2855 2.3758 5.1490 C 0 0 0 0 0 0 -1.4779 1.7031 5.5062 C 0 0 0 0 0 0 -1.4815 0.8420 6.6214 C 0 0 0 0 0 0 -0.3050 0.6533 7.3734 C 0 0 0 0 0 0 0.8805 1.3247 7.0141 C 0 0 0 0 0 0 0.8960 2.1885 5.9009 C 0 0 0 0 0 0 -9.6064 4.6586 -8.2475 H 0 0 0 0 0 0 -10.9904 3.5972 -8.4780 H 0 0 0 0 0 0 -11.2208 5.2677 -7.9040 H 0 0 0 0 0 0 -13.0379 3.8548 -7.3747 H 0 0 0 0 0 0 -14.9528 3.1740 -6.0033 H 0 0 0 0 0 0 -14.6238 2.4961 -3.6330 H 0 0 0 0 0 0 -12.3827 2.5024 -2.6419 H 0 0 0 0 0 0 -10.1412 1.7634 -2.5220 H 0 0 0 0 0 0 -10.4039 3.4015 -1.9131 H 0 0 0 0 0 0 -7.7553 2.5381 -3.1695 H 0 0 0 0 0 0 -8.1040 2.3066 -1.4531 H 0 0 0 0 0 0 -7.2369 6.6552 -1.4431 H 0 0 0 0 0 0 -4.9474 7.3766 -0.8381 H 0 0 0 0 0 0 -3.5518 3.3305 -1.3151 H 0 0 0 0 0 0 -5.8088 2.6031 -1.9156 H 0 0 0 0 0 0 -2.3810 6.5776 -1.4383 H 0 0 0 0 0 0 -3.2585 3.3645 2.3486 H 0 0 0 0 0 0 -2.3908 1.8349 4.9432 H 0 0 0 0 0 0 -2.3886 0.3252 6.9006 H 0 0 0 0 0 0 -0.3123 -0.0083 8.2282 H 0 0 0 0 0 0 1.7801 1.1760 7.5943 H 0 0 0 0 0 0 1.8169 2.6910 5.6445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03854430 > 57.2417 > 5.04457e-05 > 1 $$$$ ZINC03854434 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -13.7325 17.5756 -1.4630 C 0 0 0 0 0 0 -12.8372 16.4876 -1.2888 O 0 0 0 0 0 0 -12.5337 16.0935 -0.0035 C 0 0 0 0 0 0 -13.0655 16.6973 1.1618 C 0 0 0 0 0 0 -12.6966 16.2251 2.4354 C 0 0 0 0 0 0 -11.7973 15.1498 2.5627 C 0 0 0 0 0 0 -11.2556 14.5337 1.4084 C 0 0 0 0 0 0 -11.6343 15.0179 0.1402 C 0 0 0 0 0 0 -10.3717 13.4769 1.4340 O 0 0 0 0 0 0 -9.9622 12.9677 2.6967 C 0 0 0 0 0 0 -8.9790 11.8129 2.4790 C 0 0 0 0 0 0 -7.7015 12.3457 2.1570 O 0 0 0 0 0 0 -6.6568 11.4680 1.9632 C 0 0 0 0 0 0 -6.7806 10.0568 2.0034 C 0 0 0 0 0 0 -5.6554 9.2387 1.7849 C 0 0 0 0 0 0 -4.3983 9.8172 1.5290 C 0 0 0 0 0 0 -4.2544 11.2182 1.5031 C 0 0 0 0 0 0 -5.3912 12.0308 1.7040 C 0 0 0 0 0 0 -2.9429 11.8044 1.1797 C 0 0 0 0 0 0 -2.1558 12.6625 1.8880 C 0 0 0 0 0 0 -2.4602 13.0925 3.2578 C 0 0 0 0 0 0 -3.4491 12.7039 3.9922 N 0 0 0 0 0 0 -1.5387 14.0047 3.7739 N 0 0 0 0 0 0 -0.4246 14.4514 3.0773 C 0 0 0 0 0 0 -0.1073 14.0794 1.8789 N 0 0 0 0 0 0 -0.9295 13.1663 1.2078 C 0 0 0 0 0 0 -0.6144 12.8085 0.0725 O 0 0 0 0 0 0 0.4591 15.6035 4.1325 S 0 0 0 0 0 0 -0.7868 15.3262 5.3675 C 0 0 0 0 0 0 -1.7023 14.4974 5.0089 N 0 0 0 0 0 0 -0.8258 15.9631 6.7040 C 0 0 0 0 0 0 0.2461 16.7916 7.1052 C 0 0 0 0 0 0 0.2153 17.3995 8.3761 C 0 0 0 0 0 0 -0.8769 17.1815 9.2392 C 0 0 0 0 0 0 -1.9440 16.3544 8.8363 C 0 0 0 0 0 0 -1.9240 15.7412 7.5680 C 0 0 0 0 0 0 -13.8645 17.7653 -2.5281 H 0 0 0 0 0 0 -14.7148 17.3545 -1.0435 H 0 0 0 0 0 0 -13.3426 18.4888 -1.0115 H 0 0 0 0 0 0 -13.7574 17.5235 1.1059 H 0 0 0 0 0 0 -13.1055 16.6908 3.3199 H 0 0 0 0 0 0 -11.5393 14.8179 3.5565 H 0 0 0 0 0 0 -11.2236 14.5531 -0.7439 H 0 0 0 0 0 0 -10.8371 12.5929 3.2299 H 0 0 0 0 0 0 -9.4983 13.7430 3.3085 H 0 0 0 0 0 0 -9.3449 11.1515 1.6922 H 0 0 0 0 0 0 -8.9022 11.2344 3.4008 H 0 0 0 0 0 0 -7.7271 9.5763 2.1949 H 0 0 0 0 0 0 -5.7570 8.1640 1.8118 H 0 0 0 0 0 0 -3.5409 9.1827 1.3582 H 0 0 0 0 0 0 -5.2903 13.1053 1.6724 H 0 0 0 0 0 0 -2.6365 11.5399 0.1781 H 0 0 0 0 0 0 -3.3907 13.1678 4.8883 H 0 0 0 0 0 0 1.0946 16.9720 6.4618 H 0 0 0 0 0 0 1.0314 18.0344 8.6905 H 0 0 0 0 0 0 -0.8963 17.6499 10.2132 H 0 0 0 0 0 0 -2.7798 16.1901 9.5014 H 0 0 0 0 0 0 -2.7526 15.1115 7.2770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 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 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03854434 > 57.6171 > 8.78325e-05 > 1 $$$$ ZINC03854459 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.2120 8.2778 4.9547 C 0 0 0 0 0 0 -5.1110 7.5400 4.4455 O 0 0 0 0 0 0 -5.2654 6.8879 3.2412 C 0 0 0 0 0 0 -6.4512 6.9132 2.4675 C 0 0 0 0 0 0 -6.5154 6.2151 1.2470 C 0 0 0 0 0 0 -5.4035 5.4866 0.7844 C 0 0 0 0 0 0 -4.2093 5.4502 1.5448 C 0 0 0 0 0 0 -4.1605 6.1540 2.7649 C 0 0 0 0 0 0 -3.0719 4.7670 1.1731 O 0 0 0 0 0 0 -3.0871 4.0430 -0.0503 C 0 0 0 0 0 0 -1.7283 3.3631 -0.2491 C 0 0 0 0 0 0 -1.6660 2.2014 0.5675 O 0 0 0 0 0 0 -0.5275 1.4274 0.5166 C 0 0 0 0 0 0 0.6094 1.7265 -0.2746 C 0 0 0 0 0 0 1.7298 0.8726 -0.2640 C 0 0 0 0 0 0 1.7333 -0.2973 0.5211 C 0 0 0 0 0 0 0.6103 -0.5855 1.3238 C 0 0 0 0 0 0 -0.5103 0.2668 1.3142 C 0 0 0 0 0 0 2.9390 -1.1422 0.5538 C 0 0 0 0 0 0 3.1103 -2.4618 0.2582 C 0 0 0 0 0 0 2.0492 -3.3096 -0.2983 C 0 0 0 0 0 0 0.8501 -2.9473 -0.6128 N 0 0 0 0 0 0 2.4413 -4.6335 -0.5013 N 0 0 0 0 0 0 3.7149 -5.1104 -0.2253 C 0 0 0 0 0 0 4.6833 -4.3934 0.2476 N 0 0 0 0 0 0 4.4611 -3.0369 0.5134 C 0 0 0 0 0 0 5.3907 -2.3598 0.9535 O 0 0 0 0 0 0 3.7517 -6.8560 -0.6417 S 0 0 0 0 0 0 2.0512 -6.7075 -1.1325 C 0 0 0 0 0 0 1.5684 -5.5240 -0.9911 N 0 0 0 0 0 0 1.2120 -7.8079 -1.6603 C 0 0 0 0 0 0 -0.1556 -7.5868 -1.9481 C 0 0 0 0 0 0 -0.9389 -8.6448 -2.4502 C 0 0 0 0 0 0 -0.3623 -9.9126 -2.6636 C 0 0 0 0 0 0 1.0001 -10.1286 -2.3763 C 0 0 0 0 0 0 1.7932 -9.0779 -1.8736 C 0 0 0 0 0 0 -6.4953 9.0872 4.2805 H 0 0 0 0 0 0 -7.0750 7.6347 5.1320 H 0 0 0 0 0 0 -5.9339 8.7259 5.9085 H 0 0 0 0 0 0 -7.3248 7.4598 2.7878 H 0 0 0 0 0 0 -7.4233 6.2379 0.6625 H 0 0 0 0 0 0 -5.4933 4.9645 -0.1556 H 0 0 0 0 0 0 -3.2531 6.1291 3.3500 H 0 0 0 0 0 0 -3.2598 4.7381 -0.8733 H 0 0 0 0 0 0 -3.8834 3.2972 -0.0631 H 0 0 0 0 0 0 -0.9223 4.0598 -0.0136 H 0 0 0 0 0 0 -1.6285 3.0695 -1.2952 H 0 0 0 0 0 0 0.6506 2.6059 -0.8975 H 0 0 0 0 0 0 2.5906 1.1165 -0.8689 H 0 0 0 0 0 0 0.6017 -1.4723 1.9395 H 0 0 0 0 0 0 -1.3683 0.0276 1.9245 H 0 0 0 0 0 0 3.7815 -0.5966 0.9531 H 0 0 0 0 0 0 0.3540 -3.7479 -0.9802 H 0 0 0 0 0 0 -0.6169 -6.6224 -1.7905 H 0 0 0 0 0 0 -1.9843 -8.4836 -2.6719 H 0 0 0 0 0 0 -0.9670 -10.7215 -3.0490 H 0 0 0 0 0 0 1.4372 -11.1029 -2.5423 H 0 0 0 0 0 0 2.8353 -9.2673 -1.6621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03854459 > 54.9786 > 8.79071e-05 > 1 $$$$ ZINC03854466 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.2137 6.2769 2.7219 C 0 0 0 0 0 0 0.1147 5.3926 1.6620 O 0 0 0 0 0 0 -0.2020 5.7649 0.3717 C 0 0 0 0 0 0 -0.7586 7.0244 0.0337 C 0 0 0 0 0 0 -1.0545 7.3399 -1.3050 C 0 0 0 0 0 0 -0.7970 6.4030 -2.3200 C 0 0 0 0 0 0 -0.2444 5.1504 -1.9961 C 0 0 0 0 0 0 0.0559 4.8210 -0.6501 C 0 0 0 0 0 0 0.5965 3.6129 -0.2612 O 0 0 0 0 0 0 0.8172 2.6141 -1.2470 C 0 0 0 0 0 0 1.3464 1.3490 -0.5641 C 0 0 0 0 0 0 0.2570 0.6676 0.0409 O 0 0 0 0 0 0 0.5022 -0.5147 0.7092 C 0 0 0 0 0 0 1.7921 -1.0882 0.8460 C 0 0 0 0 0 0 1.9694 -2.2918 1.5543 C 0 0 0 0 0 0 0.8635 -2.9338 2.1385 C 0 0 0 0 0 0 -0.4190 -2.3711 2.0089 C 0 0 0 0 0 0 -0.6095 -1.1752 1.2834 C 0 0 0 0 0 0 -1.9444 -0.5548 1.1902 C 0 0 0 0 0 0 -3.1187 -1.0266 0.6844 C 0 0 0 0 0 0 -3.2406 -2.3121 -0.0136 C 0 0 0 0 0 0 -2.2979 -3.1624 -0.2524 N 0 0 0 0 0 0 -4.5361 -2.5863 -0.4546 N 0 0 0 0 0 0 -5.6112 -1.7291 -0.2676 C 0 0 0 0 0 0 -5.5451 -0.5844 0.3322 N 0 0 0 0 0 0 -4.3144 -0.1507 0.8403 C 0 0 0 0 0 0 -4.2613 0.9412 1.4070 O 0 0 0 0 0 0 -7.0607 -2.4958 -0.9975 S 0 0 0 0 0 0 -6.0253 -3.8639 -1.4563 C 0 0 0 0 0 0 -4.7965 -3.7306 -1.1014 N 0 0 0 0 0 0 -6.4754 -5.0745 -2.1816 C 0 0 0 0 0 0 -5.5520 -6.0964 -2.5056 C 0 0 0 0 0 0 -5.9977 -7.2412 -3.1956 C 0 0 0 0 0 0 -7.3533 -7.3652 -3.5591 C 0 0 0 0 0 0 -8.2697 -6.3453 -3.2345 C 0 0 0 0 0 0 -7.8355 -5.1959 -2.5447 C 0 0 0 0 0 0 0.3342 7.2165 2.6408 H 0 0 0 0 0 0 -1.2847 6.4816 2.7537 H 0 0 0 0 0 0 0.0615 5.8164 3.6706 H 0 0 0 0 0 0 -0.9673 7.7686 0.7859 H 0 0 0 0 0 0 -1.4790 8.3022 -1.5519 H 0 0 0 0 0 0 -1.0236 6.6437 -3.3486 H 0 0 0 0 0 0 -0.0601 4.4574 -2.8017 H 0 0 0 0 0 0 1.5616 2.9751 -1.9580 H 0 0 0 0 0 0 -0.0966 2.3844 -1.7972 H 0 0 0 0 0 0 2.1120 1.6095 0.1684 H 0 0 0 0 0 0 1.7994 0.7014 -1.3161 H 0 0 0 0 0 0 2.6658 -0.6220 0.4191 H 0 0 0 0 0 0 2.9558 -2.7209 1.6517 H 0 0 0 0 0 0 0.9951 -3.8566 2.6840 H 0 0 0 0 0 0 -1.2682 -2.8664 2.4554 H 0 0 0 0 0 0 -1.9457 0.4156 1.6652 H 0 0 0 0 0 0 -2.6891 -3.9445 -0.7591 H 0 0 0 0 0 0 -4.5084 -6.0205 -2.2360 H 0 0 0 0 0 0 -5.2981 -8.0258 -3.4465 H 0 0 0 0 0 0 -7.6908 -8.2451 -4.0884 H 0 0 0 0 0 0 -9.3084 -6.4456 -3.5157 H 0 0 0 0 0 0 -8.5565 -4.4278 -2.3068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 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 19 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03854466 > 60.1965 > 8.86377e-05 > 1 $$$$ ZINC03854477 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.1864 3.6779 -1.5442 C 0 0 0 0 0 0 -4.9186 2.8579 -1.3009 C 0 0 0 0 0 0 -3.7971 3.6934 -1.5464 O 0 0 0 0 0 0 -2.5329 3.1801 -1.3380 C 0 0 0 0 0 0 -2.2846 1.8344 -0.9697 C 0 0 0 0 0 0 -0.9713 1.3736 -0.7381 C 0 0 0 0 0 0 0.1097 2.2601 -0.9010 C 0 0 0 0 0 0 -0.1185 3.5968 -1.2743 C 0 0 0 0 0 0 -1.4337 4.0569 -1.4988 C 0 0 0 0 0 0 -1.6271 5.3685 -1.8515 O 0 0 0 0 0 0 -1.9752 5.5533 -3.2161 C 0 0 0 0 0 0 -1.9427 7.0177 -3.6118 C 0 0 0 0 0 0 -2.8841 7.5278 -4.5307 C 0 0 0 0 0 0 -2.8387 8.8832 -4.9129 C 0 0 0 0 0 0 -1.8480 9.7323 -4.3822 C 0 0 0 0 0 0 -0.9014 9.2251 -3.4709 C 0 0 0 0 0 0 -0.9473 7.8700 -3.0891 C 0 0 0 0 0 0 1.2255 4.6654 -1.4677 Cl 0 0 0 0 0 0 -0.7137 -0.0228 -0.3617 C 0 0 0 0 0 0 -1.3296 -0.7674 0.5850 C 0 0 0 0 0 0 -2.3000 -0.4211 1.6009 C 0 0 0 0 0 0 -2.6574 0.7975 2.0414 C 0 0 0 0 0 0 -2.7181 -1.5992 2.1495 N 0 0 0 0 0 0 -2.9569 -1.6530 3.1300 H 0 0 0 0 0 0 -1.9676 -2.6485 1.6330 N 0 0 0 0 0 0 -1.0946 -2.2018 0.6974 C 0 0 0 0 0 0 -0.2906 -2.8748 0.0511 O 0 0 0 0 0 0 -2.1458 -3.9684 2.1434 C 0 0 0 0 0 0 -1.0763 -4.8918 2.2145 C 0 0 0 0 0 0 -1.2735 -6.1688 2.7783 C 0 0 0 0 0 0 -2.5367 -6.5470 3.2820 C 0 0 0 0 0 0 -3.6051 -5.6296 3.2021 C 0 0 0 0 0 0 -3.4134 -4.3524 2.6406 C 0 0 0 0 0 0 -2.7423 -7.9042 3.8997 C 0 0 0 0 0 0 -3.8777 -8.1949 4.3391 O 0 0 0 0 0 0 -7.0791 3.0781 -1.3674 H 0 0 0 0 0 0 -6.2240 4.5415 -0.8800 H 0 0 0 0 0 0 -6.2234 4.0428 -2.5707 H 0 0 0 0 0 0 -4.9058 1.9959 -1.9698 H 0 0 0 0 0 0 -4.9078 2.4949 -0.2718 H 0 0 0 0 0 0 -3.0923 1.1282 -0.8500 H 0 0 0 0 0 0 1.1212 1.9190 -0.7350 H 0 0 0 0 0 0 -1.2770 5.0132 -3.8580 H 0 0 0 0 0 0 -2.9699 5.1515 -3.4110 H 0 0 0 0 0 0 -3.6447 6.8803 -4.9422 H 0 0 0 0 0 0 -3.5639 9.2709 -5.6134 H 0 0 0 0 0 0 -1.8130 10.7718 -4.6746 H 0 0 0 0 0 0 -0.1392 9.8732 -3.0634 H 0 0 0 0 0 0 -0.2192 7.4807 -2.3910 H 0 0 0 0 0 0 -0.0201 -0.5364 -1.0144 H 0 0 0 0 0 0 -2.2392 1.7041 1.6328 H 0 0 0 0 0 0 -3.3672 0.9115 2.8476 H 0 0 0 0 0 0 -0.0921 -4.6343 1.8536 H 0 0 0 0 0 0 -0.4556 -6.8730 2.8380 H 0 0 0 0 0 0 -4.5737 -5.9226 3.5820 H 0 0 0 0 0 0 -4.2555 -3.6798 2.5917 H 0 0 0 0 0 0 -1.7708 -8.6902 3.9597 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854477 > 61.2637 > 6.82513e-05 > 1 $$$$ ZINC03854478 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.9675 5.5215 0.6454 C 0 0 0 0 0 0 -2.4925 5.1786 0.4307 C 0 0 0 0 0 0 -2.4228 3.9307 -0.2410 O 0 0 0 0 0 0 -1.1811 3.3760 -0.4776 C 0 0 0 0 0 0 0.0427 4.0335 -0.1954 C 0 0 0 0 0 0 1.2793 3.4088 -0.4560 C 0 0 0 0 0 0 1.2940 2.1197 -1.0278 C 0 0 0 0 0 0 0.0890 1.4579 -1.3226 C 0 0 0 0 0 0 -1.1458 2.0799 -1.0418 C 0 0 0 0 0 0 -2.3126 1.4233 -1.3372 O 0 0 0 0 0 0 -2.9158 0.8126 -0.2061 C 0 0 0 0 0 0 -4.1217 -0.0222 -0.5941 C 0 0 0 0 0 0 -5.2623 -0.0554 0.2356 C 0 0 0 0 0 0 -6.3721 -0.8487 -0.1172 C 0 0 0 0 0 0 -6.3430 -1.6163 -1.2979 C 0 0 0 0 0 0 -5.2028 -1.5922 -2.1245 C 0 0 0 0 0 0 -4.0937 -0.7988 -1.7713 C 0 0 0 0 0 0 0.1319 -0.1177 -2.0308 Cl 0 0 0 0 0 0 2.5242 4.1357 -0.1588 C 0 0 0 0 0 0 3.5964 3.7247 0.5581 C 0 0 0 0 0 0 4.8248 4.4528 0.7615 C 0 0 0 0 0 0 5.1315 5.6836 0.3165 C 0 0 0 0 0 0 5.6295 3.6607 1.5258 N 0 0 0 0 0 0 6.2528 4.0553 2.2166 H 0 0 0 0 0 0 4.9489 2.5031 1.8769 N 0 0 0 0 0 0 3.7117 2.4802 1.3214 C 0 0 0 0 0 0 2.8708 1.5917 1.4559 O 0 0 0 0 0 0 5.5552 1.5713 2.7703 C 0 0 0 0 0 0 4.7933 0.8258 3.7005 C 0 0 0 0 0 0 5.4315 -0.0310 4.6204 C 0 0 0 0 0 0 6.8372 -0.1585 4.6310 C 0 0 0 0 0 0 7.5953 0.5735 3.6933 C 0 0 0 0 0 0 6.9629 1.4315 2.7728 C 0 0 0 0 0 0 7.5199 -1.0535 5.6304 C 0 0 0 0 0 0 8.7690 -1.1301 5.6087 O 0 0 0 0 0 0 -4.0767 6.4761 1.1598 H 0 0 0 0 0 0 -4.4935 5.5891 -0.3071 H 0 0 0 0 0 0 -4.4605 4.7567 1.2459 H 0 0 0 0 0 0 -1.9847 5.1232 1.3950 H 0 0 0 0 0 0 -2.0166 5.9586 -0.1653 H 0 0 0 0 0 0 0.0581 5.0232 0.2334 H 0 0 0 0 0 0 2.2324 1.6275 -1.2377 H 0 0 0 0 0 0 -2.1978 0.1609 0.2950 H 0 0 0 0 0 0 -3.2180 1.5740 0.5142 H 0 0 0 0 0 0 -5.2874 0.5280 1.1445 H 0 0 0 0 0 0 -7.2441 -0.8700 0.5200 H 0 0 0 0 0 0 -7.1928 -2.2262 -1.5679 H 0 0 0 0 0 0 -5.1750 -2.1831 -3.0284 H 0 0 0 0 0 0 -3.2162 -0.7832 -2.4028 H 0 0 0 0 0 0 2.5927 5.0935 -0.6492 H 0 0 0 0 0 0 4.4442 6.2654 -0.2788 H 0 0 0 0 0 0 6.0886 6.1329 0.5385 H 0 0 0 0 0 0 3.7177 0.9106 3.7352 H 0 0 0 0 0 0 4.8508 -0.5947 5.3369 H 0 0 0 0 0 0 8.6712 0.4693 3.6970 H 0 0 0 0 0 0 7.5749 1.9742 2.0692 H 0 0 0 0 0 0 6.8170 -1.6800 6.4543 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854478 > 63.6248 > 8.19501e-05 > 1 $$$$ ZINC03854479 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.1266 3.4192 -4.5852 C 0 0 0 0 0 0 -4.0005 2.6970 -3.8441 C 0 0 0 0 0 0 -2.7580 3.2515 -4.2629 O 0 0 0 0 0 0 -1.6571 3.0069 -3.4693 C 0 0 0 0 0 0 -1.5520 1.8445 -2.6681 C 0 0 0 0 0 0 -0.4250 1.6196 -1.8520 C 0 0 0 0 0 0 0.6483 2.5272 -1.8975 C 0 0 0 0 0 0 0.5672 3.6815 -2.6968 C 0 0 0 0 0 0 -0.5915 3.9448 -3.4608 C 0 0 0 0 0 0 -0.6491 5.1387 -4.1475 O 0 0 0 0 0 0 -1.7507 5.9946 -3.8353 C 0 0 0 0 0 0 -1.9943 6.1652 -2.3419 C 0 0 0 0 0 0 -1.0514 6.8296 -1.5312 C 0 0 0 0 0 0 -1.2646 6.9306 -0.1418 C 0 0 0 0 0 0 -2.4143 6.3568 0.4395 C 0 0 0 0 0 0 -3.3640 5.6869 -0.3623 C 0 0 0 0 0 0 -3.1519 5.6153 -1.7547 C 0 0 0 0 0 0 -4.5681 5.0282 0.2542 C 0 0 0 0 0 0 -5.3564 4.4022 -0.4907 O 0 0 0 0 0 0 1.8897 4.7952 -2.6985 Cl 0 0 0 0 0 0 -0.3602 0.4533 -0.9623 C 0 0 0 0 0 0 -1.2917 0.0470 -0.0695 C 0 0 0 0 0 0 -2.5268 0.6586 0.3706 C 0 0 0 0 0 0 -2.9607 1.9164 0.1856 C 0 0 0 0 0 0 -3.1565 -0.2585 1.1591 N 0 0 0 0 0 0 -3.6893 0.0865 1.9462 H 0 0 0 0 0 0 -2.3248 -1.3555 1.3528 N 0 0 0 0 0 0 -1.1793 -1.2210 0.6385 C 0 0 0 0 0 0 -0.2489 -2.0289 0.5845 O 0 0 0 0 0 0 -2.7299 -2.4272 2.2029 C 0 0 0 0 0 0 -1.7886 -3.2026 2.9215 C 0 0 0 0 0 0 -2.2161 -4.2409 3.7722 C 0 0 0 0 0 0 -3.5891 -4.5136 3.9189 C 0 0 0 0 0 0 -4.5346 -3.7454 3.2143 C 0 0 0 0 0 0 -4.1077 -2.7071 2.3637 C 0 0 0 0 0 0 -6.0980 3.0243 -4.2878 H 0 0 0 0 0 0 -5.1206 4.4844 -4.3539 H 0 0 0 0 0 0 -5.0257 3.3049 -5.6639 H 0 0 0 0 0 0 -4.0335 1.6320 -4.0756 H 0 0 0 0 0 0 -4.1424 2.8113 -2.7670 H 0 0 0 0 0 0 -2.3518 1.1202 -2.6405 H 0 0 0 0 0 0 1.5255 2.3619 -1.2904 H 0 0 0 0 0 0 -1.5299 6.9774 -4.2516 H 0 0 0 0 0 0 -2.6584 5.6662 -4.3402 H 0 0 0 0 0 0 -0.1565 7.2409 -1.9739 H 0 0 0 0 0 0 -0.5413 7.4311 0.4837 H 0 0 0 0 0 0 -2.5771 6.4112 1.5068 H 0 0 0 0 0 0 -3.8793 5.1001 -2.3625 H 0 0 0 0 0 0 0.4926 -0.1912 -1.1245 H 0 0 0 0 0 0 -2.4098 2.6586 -0.3704 H 0 0 0 0 0 0 -3.8952 2.2593 0.6125 H 0 0 0 0 0 0 -0.7303 -3.0049 2.8330 H 0 0 0 0 0 0 -1.4867 -4.8255 4.3133 H 0 0 0 0 0 0 -3.9165 -5.3098 4.5718 H 0 0 0 0 0 0 -5.5895 -3.9509 3.3236 H 0 0 0 0 0 0 -4.8485 -2.1341 1.8245 H 0 0 0 0 0 0 -4.7204 5.0874 1.4945 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 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 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854479 > 50.5058 > 0.000128322 > 1 $$$$ ZINC03854480 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.5807 2.6992 -1.0814 C 0 0 0 0 0 0 -1.1097 2.3606 -0.8356 C 0 0 0 0 0 0 -1.0222 0.9719 -0.5627 O 0 0 0 0 0 0 0.2236 0.3836 -0.5062 C 0 0 0 0 0 0 1.4308 1.1166 -0.3938 C 0 0 0 0 0 0 2.6762 0.4594 -0.3183 C 0 0 0 0 0 0 2.7097 -0.9505 -0.3580 C 0 0 0 0 0 0 1.5197 -1.6926 -0.4670 C 0 0 0 0 0 0 0.2778 -1.0290 -0.5521 C 0 0 0 0 0 0 -0.8760 -1.7611 -0.6748 O 0 0 0 0 0 0 -1.4172 -1.7505 -1.9916 C 0 0 0 0 0 0 -2.7671 -2.4362 -2.0791 C 0 0 0 0 0 0 -3.1181 -3.4640 -1.1787 C 0 0 0 0 0 0 -4.3698 -4.1013 -1.2889 C 0 0 0 0 0 0 -5.2701 -3.7162 -2.3031 C 0 0 0 0 0 0 -4.9282 -2.6944 -3.2160 C 0 0 0 0 0 0 -3.6713 -2.0626 -3.0957 C 0 0 0 0 0 0 -5.8857 -2.2834 -4.3023 C 0 0 0 0 0 0 -5.5435 -1.3728 -5.0907 O 0 0 0 0 0 0 1.6007 -3.4176 -0.5206 Cl 0 0 0 0 0 0 3.9015 1.2740 -0.2274 C 0 0 0 0 0 0 4.9847 1.1253 0.5719 C 0 0 0 0 0 0 6.1885 1.9207 0.5403 C 0 0 0 0 0 0 6.4486 2.9817 -0.2429 C 0 0 0 0 0 0 7.0261 1.4079 1.4866 N 0 0 0 0 0 0 7.6682 1.9969 1.9934 H 0 0 0 0 0 0 6.3928 0.3727 2.1614 N 0 0 0 0 0 0 5.1476 0.1643 1.6644 C 0 0 0 0 0 0 4.3304 -0.6429 2.1039 O 0 0 0 0 0 0 7.0526 -0.3159 3.2234 C 0 0 0 0 0 0 6.8130 -1.6885 3.4730 C 0 0 0 0 0 0 7.4886 -2.3571 4.5121 C 0 0 0 0 0 0 8.4162 -1.6641 5.3116 C 0 0 0 0 0 0 8.6682 -0.3009 5.0697 C 0 0 0 0 0 0 7.9930 0.3688 4.0302 C 0 0 0 0 0 0 -2.7113 3.7585 -1.3008 H 0 0 0 0 0 0 -2.9745 2.1302 -1.9248 H 0 0 0 0 0 0 -3.1879 2.4569 -0.2089 H 0 0 0 0 0 0 -0.7326 2.9374 0.0098 H 0 0 0 0 0 0 -0.5222 2.6175 -1.7186 H 0 0 0 0 0 0 1.4181 2.1944 -0.3511 H 0 0 0 0 0 0 3.6504 -1.4775 -0.3076 H 0 0 0 0 0 0 -1.5254 -0.7305 -2.3628 H 0 0 0 0 0 0 -0.7314 -2.2633 -2.6674 H 0 0 0 0 0 0 -2.4280 -3.7613 -0.4032 H 0 0 0 0 0 0 -4.6430 -4.8852 -0.5994 H 0 0 0 0 0 0 -6.2328 -4.1989 -2.3963 H 0 0 0 0 0 0 -3.4151 -1.2832 -3.7991 H 0 0 0 0 0 0 3.9464 2.0511 -0.9737 H 0 0 0 0 0 0 5.7364 3.3452 -0.9690 H 0 0 0 0 0 0 7.3891 3.5088 -0.1773 H 0 0 0 0 0 0 6.1101 -2.2443 2.8687 H 0 0 0 0 0 0 7.2913 -3.4038 4.6934 H 0 0 0 0 0 0 8.9319 -2.1785 6.1099 H 0 0 0 0 0 0 9.3780 0.2325 5.6849 H 0 0 0 0 0 0 8.1963 1.4166 3.8738 H 0 0 0 0 0 0 -6.9910 -2.8652 -4.3824 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 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 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854480 > 66.2124 > 7.82489e-05 > 1 $$$$ ZINC03854523 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -16.3262 2.6804 -5.3481 C 0 0 0 0 0 0 -15.2261 3.2474 -6.0440 O 0 0 0 0 0 0 -13.9890 3.2176 -5.4388 C 0 0 0 0 0 0 -12.9185 3.7969 -6.1457 C 0 0 0 0 0 0 -11.6201 3.8109 -5.6024 C 0 0 0 0 0 0 -11.3613 3.2457 -4.3395 C 0 0 0 0 0 0 -12.4346 2.6612 -3.6238 C 0 0 0 0 0 0 -13.7344 2.6475 -4.1675 C 0 0 0 0 0 0 -10.0619 3.3023 -3.8864 O 0 0 0 0 0 0 -9.7668 2.7518 -2.6093 C 0 0 0 0 0 0 -8.2752 2.9406 -2.3133 C 0 0 0 0 0 0 -8.0471 4.2866 -1.9178 O 0 0 0 0 0 0 -6.7644 4.6589 -1.5802 C 0 0 0 0 0 0 -6.5775 5.9902 -1.1602 C 0 0 0 0 0 0 -5.3018 6.4585 -0.7914 C 0 0 0 0 0 0 -4.1880 5.5968 -0.8257 C 0 0 0 0 0 0 -4.3649 4.2685 -1.2659 C 0 0 0 0 0 0 -5.6407 3.7976 -1.6328 C 0 0 0 0 0 0 -2.8564 6.1261 -0.4854 C 0 0 0 0 0 0 -1.9449 5.7230 0.4449 C 0 0 0 0 0 0 -2.2065 4.6667 1.4301 C 0 0 0 0 0 0 -3.2979 3.9917 1.5758 N 0 0 0 0 0 0 -1.1289 4.4180 2.2814 N 0 0 0 0 0 0 0.0755 5.1047 2.2202 C 0 0 0 0 0 0 0.3422 6.0498 1.3773 N 0 0 0 0 0 0 -0.6327 6.4295 0.4471 C 0 0 0 0 0 0 -0.3733 7.3361 -0.3449 O 0 0 0 0 0 0 1.1506 4.4463 3.4979 S 0 0 0 0 0 0 -0.1652 3.3396 3.9430 C 0 0 0 0 0 0 -1.2241 3.4722 3.2256 N 0 0 0 0 0 0 -0.1105 2.3368 5.0317 C 0 0 0 0 0 0 -1.2519 1.5618 5.3454 C 0 0 0 0 0 0 -1.1817 0.6120 6.3837 C 0 0 0 0 0 0 0.0174 0.4367 7.1024 C 0 0 0 0 0 0 1.1520 1.2101 6.7865 C 0 0 0 0 0 0 1.0936 2.1631 5.7503 C 0 0 0 0 0 0 -16.1760 1.6156 -5.1651 H 0 0 0 0 0 0 -16.5034 3.1898 -4.3999 H 0 0 0 0 0 0 -17.2271 2.7868 -5.9522 H 0 0 0 0 0 0 -13.0965 4.2364 -7.1160 H 0 0 0 0 0 0 -10.8118 4.2615 -6.1592 H 0 0 0 0 0 0 -12.2890 2.2157 -2.6523 H 0 0 0 0 0 0 -14.5207 2.1921 -3.5863 H 0 0 0 0 0 0 -9.9943 1.6849 -2.6200 H 0 0 0 0 0 0 -10.3652 3.2187 -1.8254 H 0 0 0 0 0 0 -7.6824 2.6770 -3.1905 H 0 0 0 0 0 0 -7.9886 2.2753 -1.4974 H 0 0 0 0 0 0 -7.4247 6.6587 -1.1218 H 0 0 0 0 0 0 -5.1824 7.4843 -0.4755 H 0 0 0 0 0 0 -3.5173 3.6010 -1.3074 H 0 0 0 0 0 0 -5.7264 2.7706 -1.9500 H 0 0 0 0 0 0 -2.5752 6.9205 -1.1613 H 0 0 0 0 0 0 -3.1787 3.3448 2.3436 H 0 0 0 0 0 0 -2.1811 1.6817 4.8070 H 0 0 0 0 0 0 -2.0496 0.0167 6.6296 H 0 0 0 0 0 0 0.0668 -0.2932 7.8983 H 0 0 0 0 0 0 2.0693 1.0712 7.3409 H 0 0 0 0 0 0 1.9766 2.7431 5.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03854523 > 50.2784 > 9.5498e-05 > 1 $$$$ ZINC03854530 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.9450 -4.9764 -0.3299 C 0 0 0 0 0 0 4.3308 -4.5336 -0.8019 C 0 0 0 0 0 0 4.2203 -3.2186 -1.3245 O 0 0 0 0 0 0 5.3565 -2.5994 -1.8050 C 0 0 0 0 0 0 6.6373 -3.2072 -1.8192 C 0 0 0 0 0 0 7.7595 -2.5211 -2.3248 C 0 0 0 0 0 0 7.5994 -1.2223 -2.8483 C 0 0 0 0 0 0 6.3358 -0.6059 -2.8425 C 0 0 0 0 0 0 5.2182 -1.2861 -2.3138 C 0 0 0 0 0 0 3.9954 -0.6649 -2.3215 O 0 0 0 0 0 0 3.5884 -0.1864 -1.0478 C 0 0 0 0 0 0 2.3427 0.6745 -1.1418 C 0 0 0 0 0 0 1.3645 0.6250 -0.1262 C 0 0 0 0 0 0 0.2191 1.4418 -0.2053 C 0 0 0 0 0 0 0.0504 2.3155 -1.2972 C 0 0 0 0 0 0 1.0286 2.3738 -2.3090 C 0 0 0 0 0 0 2.1735 1.5569 -2.2295 C 0 0 0 0 0 0 6.1668 0.9936 -3.4736 Cl 0 0 0 0 0 0 9.0673 -3.1883 -2.3342 C 0 0 0 0 0 0 10.2539 -2.7222 -1.8834 C 0 0 0 0 0 0 10.6001 -1.5229 -1.1519 C 0 0 0 0 0 0 9.7895 -0.6486 -0.5316 C 0 0 0 0 0 0 11.9631 -1.4919 -1.1013 N 0 0 0 0 0 0 12.4767 -1.0385 -0.3557 H 0 0 0 0 0 0 12.4887 -2.6605 -1.6385 N 0 0 0 0 0 0 11.4960 -3.4516 -2.1142 C 0 0 0 0 0 0 11.6172 -4.5581 -2.6443 O 0 0 0 0 0 0 13.8902 -2.9223 -1.5560 C 0 0 0 0 0 0 14.5502 -3.7713 -2.4763 C 0 0 0 0 0 0 15.9389 -3.9881 -2.3778 C 0 0 0 0 0 0 16.6829 -3.3533 -1.3641 C 0 0 0 0 0 0 16.0440 -2.4983 -0.4419 C 0 0 0 0 0 0 14.6533 -2.2922 -0.5458 C 0 0 0 0 0 0 16.8264 -1.8080 0.6404 C 0 0 0 0 0 0 16.2131 -1.0456 1.4219 O 0 0 0 0 0 0 2.5656 -4.3086 0.4436 H 0 0 0 0 0 0 2.2332 -4.9708 -1.1556 H 0 0 0 0 0 0 2.9760 -5.9853 0.0813 H 0 0 0 0 0 0 4.6945 -5.2196 -1.5685 H 0 0 0 0 0 0 5.0277 -4.5541 0.0375 H 0 0 0 0 0 0 6.7882 -4.2061 -1.4396 H 0 0 0 0 0 0 8.4501 -0.6925 -3.2527 H 0 0 0 0 0 0 4.3829 0.4144 -0.6017 H 0 0 0 0 0 0 3.3983 -1.0221 -0.3736 H 0 0 0 0 0 0 1.4905 -0.0411 0.7148 H 0 0 0 0 0 0 -0.5292 1.3986 0.5726 H 0 0 0 0 0 0 -0.8274 2.9423 -1.3583 H 0 0 0 0 0 0 0.9038 3.0446 -3.1465 H 0 0 0 0 0 0 2.9256 1.6039 -3.0049 H 0 0 0 0 0 0 9.0798 -4.1316 -2.8637 H 0 0 0 0 0 0 8.7165 -0.7514 -0.5336 H 0 0 0 0 0 0 10.1963 0.1876 0.0188 H 0 0 0 0 0 0 14.0045 -4.2589 -3.2694 H 0 0 0 0 0 0 16.4378 -4.6376 -3.0807 H 0 0 0 0 0 0 17.7495 -3.5101 -1.2812 H 0 0 0 0 0 0 14.1945 -1.6419 0.1829 H 0 0 0 0 0 0 18.0572 -2.0153 0.7195 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854530 > 53.4458 > 8.01723e-05 > 1 $$$$ ZINC03854531 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.9683 2.4046 -3.1089 C 0 0 0 0 0 0 7.2693 0.9337 -2.8174 C 0 0 0 0 0 0 6.1663 0.3888 -2.1099 O 0 0 0 0 0 0 6.1638 -0.9635 -1.8330 C 0 0 0 0 0 0 7.2821 -1.8095 -2.0417 C 0 0 0 0 0 0 7.2171 -3.1879 -1.7524 C 0 0 0 0 0 0 6.0188 -3.7261 -1.2389 C 0 0 0 0 0 0 4.9019 -2.9003 -1.0211 C 0 0 0 0 0 0 4.9745 -1.5207 -1.3073 C 0 0 0 0 0 0 3.8724 -0.7341 -1.0864 O 0 0 0 0 0 0 3.9714 0.0788 0.0734 C 0 0 0 0 0 0 2.6532 0.7542 0.4026 C 0 0 0 0 0 0 1.4372 0.0676 0.2020 C 0 0 0 0 0 0 0.2127 0.6836 0.5266 C 0 0 0 0 0 0 0.1997 1.9875 1.0591 C 0 0 0 0 0 0 1.4118 2.6738 1.2686 C 0 0 0 0 0 0 2.6364 2.0571 0.9438 C 0 0 0 0 0 0 3.4522 -3.5811 -0.3720 Cl 0 0 0 0 0 0 8.4170 -4.0153 -1.9678 C 0 0 0 0 0 0 8.5379 -5.2162 -2.5817 C 0 0 0 0 0 0 9.7404 -6.0065 -2.6840 C 0 0 0 0 0 0 10.9705 -5.6960 -2.2402 C 0 0 0 0 0 0 9.3996 -7.1451 -3.3494 N 0 0 0 0 0 0 10.0465 -7.6909 -3.9052 H 0 0 0 0 0 0 8.0702 -7.0903 -3.7432 N 0 0 0 0 0 0 7.4935 -5.9398 -3.3125 C 0 0 0 0 0 0 6.3358 -5.5814 -3.5306 O 0 0 0 0 0 0 7.5195 -8.1378 -4.5446 C 0 0 0 0 0 0 6.1321 -8.4184 -4.5691 C 0 0 0 0 0 0 5.6315 -9.4774 -5.3523 C 0 0 0 0 0 0 6.5118 -10.2726 -6.1118 C 0 0 0 0 0 0 7.8982 -10.0136 -6.0950 C 0 0 0 0 0 0 8.3877 -8.9468 -5.3145 C 0 0 0 0 0 0 8.8520 -10.8602 -6.8912 C 0 0 0 0 0 0 10.0751 -10.5996 -6.8239 O 0 0 0 0 0 0 7.7883 2.8710 -3.6547 H 0 0 0 0 0 0 6.0645 2.5031 -3.7108 H 0 0 0 0 0 0 6.8171 2.9623 -2.1846 H 0 0 0 0 0 0 8.1795 0.8572 -2.2209 H 0 0 0 0 0 0 7.4258 0.3977 -3.7551 H 0 0 0 0 0 0 8.2087 -1.4210 -2.4345 H 0 0 0 0 0 0 5.9486 -4.7791 -1.0092 H 0 0 0 0 0 0 4.7407 0.8393 -0.0646 H 0 0 0 0 0 0 4.2656 -0.5271 0.9321 H 0 0 0 0 0 0 1.4468 -0.9341 -0.2053 H 0 0 0 0 0 0 -0.7146 0.1534 0.3656 H 0 0 0 0 0 0 -0.7398 2.4597 1.3070 H 0 0 0 0 0 0 1.4027 3.6732 1.6785 H 0 0 0 0 0 0 3.5634 2.5868 1.1079 H 0 0 0 0 0 0 9.3001 -3.6186 -1.4933 H 0 0 0 0 0 0 11.1798 -4.7702 -1.7267 H 0 0 0 0 0 0 11.7989 -6.3745 -2.3854 H 0 0 0 0 0 0 5.4372 -7.8340 -3.9858 H 0 0 0 0 0 0 4.5726 -9.6856 -5.3689 H 0 0 0 0 0 0 6.1386 -11.0904 -6.7127 H 0 0 0 0 0 0 9.4517 -8.7697 -5.3352 H 0 0 0 0 0 0 8.3937 -11.7943 -7.5851 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 42 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 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03854531 > 55.4589 > 9.72047e-05 > 1 $$$$ ZINC03854715 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.8071 -1.8607 -2.8489 C 0 0 0 0 0 0 -0.0081 -0.7234 -2.2118 C 0 0 0 0 0 0 1.1446 -1.2654 -1.5816 O 0 0 0 0 0 0 2.0407 -0.4220 -0.9597 C 0 0 0 0 0 0 1.8666 0.9853 -0.9196 C 0 0 0 0 0 0 2.7792 1.8226 -0.2464 C 0 0 0 0 0 0 3.8824 1.2355 0.4065 C 0 0 0 0 0 0 4.0744 -0.1565 0.3744 C 0 0 0 0 0 0 3.1708 -0.9939 -0.3144 C 0 0 0 0 0 0 3.4241 -2.3485 -0.2844 O 0 0 0 0 0 0 3.3807 -3.0556 -1.5224 C 0 0 0 0 0 0 2.2201 -4.0308 -1.6114 C 0 0 0 0 0 0 1.7238 -4.6675 -0.4546 C 0 0 0 0 0 0 0.6470 -5.5706 -0.5524 C 0 0 0 0 0 0 0.0628 -5.8365 -1.8073 C 0 0 0 0 0 0 0.5526 -5.2088 -2.9735 C 0 0 0 0 0 0 1.6429 -4.3182 -2.8655 C 0 0 0 0 0 0 -0.0884 -5.4667 -4.3102 C 0 0 0 0 0 0 0.3466 -4.8537 -5.3114 O 0 0 0 0 0 0 5.4476 -0.8230 1.1844 Cl 0 0 0 0 0 0 2.5159 3.2732 -0.2163 C 0 0 0 0 0 0 2.8564 4.1573 0.7446 C 0 0 0 0 0 0 2.6124 5.5770 0.6848 C 0 0 0 0 0 0 2.0924 6.2194 -0.2288 O 0 0 0 0 0 0 3.0889 6.0526 1.8543 N 0 0 0 0 0 0 3.5889 5.0593 2.6230 C 0 0 0 0 0 0 4.0818 5.1530 3.7440 O 0 0 0 0 0 0 3.4518 3.9169 1.9574 N 0 0 0 0 0 0 3.0632 7.4312 2.2354 C 0 0 0 0 0 0 1.8853 8.2020 2.0791 C 0 0 0 0 0 0 1.8616 9.5592 2.4538 C 0 0 0 0 0 0 3.0134 10.1636 2.9907 C 0 0 0 0 0 0 4.1900 9.4086 3.1518 C 0 0 0 0 0 0 4.2158 8.0517 2.7761 C 0 0 0 0 0 0 -1.7360 -1.4985 -3.2876 H 0 0 0 0 0 0 -0.2375 -2.3429 -3.6444 H 0 0 0 0 0 0 -1.0571 -2.6285 -2.1159 H 0 0 0 0 0 0 -0.6295 -0.2089 -1.4777 H 0 0 0 0 0 0 0.2768 -0.0089 -2.9853 H 0 0 0 0 0 0 1.0165 1.4473 -1.3972 H 0 0 0 0 0 0 4.6145 1.8397 0.9181 H 0 0 0 0 0 0 3.3748 -2.3811 -2.3807 H 0 0 0 0 0 0 4.3014 -3.6331 -1.6049 H 0 0 0 0 0 0 2.1653 -4.4566 0.5076 H 0 0 0 0 0 0 0.2616 -6.0554 0.3312 H 0 0 0 0 0 0 -0.7711 -6.5189 -1.8924 H 0 0 0 0 0 0 2.0109 -3.8386 -3.7611 H 0 0 0 0 0 0 2.0371 3.6693 -1.1030 H 0 0 0 0 0 0 3.6955 3.0018 2.2997 H 0 0 0 0 0 0 0.9897 7.7587 1.6674 H 0 0 0 0 0 0 0.9572 10.1361 2.3268 H 0 0 0 0 0 0 2.9944 11.2050 3.2784 H 0 0 0 0 0 0 5.0755 9.8690 3.5651 H 0 0 0 0 0 0 5.1298 7.4907 2.9099 H 0 0 0 0 0 0 -1.0432 -6.2732 -4.3741 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 41 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 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 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 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 28 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 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03854715 > 43.2496 > 0.000112479 > 1 $$$$ ZINC03854976 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.8999 -3.5794 -1.8622 C 0 0 0 0 0 0 8.7167 -3.9920 -3.2820 C 0 0 0 0 0 0 9.5497 -4.5041 -4.2365 C 0 0 0 0 0 0 8.7529 -4.6804 -5.4024 C 0 0 0 0 0 0 7.4902 -4.2637 -5.0810 C 0 0 0 0 0 0 7.4610 -3.8450 -3.7844 O 0 0 0 0 0 0 6.2484 -4.1997 -5.8504 C 0 0 0 0 0 0 4.9547 -3.7153 -5.4742 C 0 0 0 0 0 0 4.1997 -3.9377 -6.5946 C 0 0 0 0 0 0 5.0049 -4.5027 -7.5620 N 0 0 0 0 0 0 6.2629 -4.6532 -7.0965 N 0 0 0 0 0 0 4.6626 -4.8948 -8.8839 C 0 0 0 0 0 0 3.3092 -5.0775 -9.2522 C 0 0 0 0 0 0 2.9717 -5.4621 -10.5650 C 0 0 0 0 0 0 3.9827 -5.6690 -11.5224 C 0 0 0 0 0 0 5.3328 -5.4934 -11.1653 C 0 0 0 0 0 0 5.6708 -5.1093 -9.8527 C 0 0 0 0 0 0 4.5476 -3.1653 -4.2039 C 0 0 0 0 0 0 3.3029 -3.0830 -3.6848 C 0 0 0 0 0 0 3.0133 -2.4736 -2.3933 C 0 0 0 0 0 0 3.8643 -1.9691 -1.6595 O 0 0 0 0 0 0 1.6964 -2.5307 -2.0852 N 0 0 0 0 0 0 0.8733 -3.1438 -2.9792 C 0 0 0 0 0 0 -0.7732 -3.4106 -2.8981 S 0 0 0 0 0 0 1.7960 -3.6861 -4.3424 S 0 0 0 0 0 0 1.1938 -1.9265 -0.8319 C 0 0 0 0 0 0 0.7847 -0.4546 -1.0328 C 0 0 0 0 0 0 0.2625 0.1933 0.2559 C 0 0 0 0 0 0 -0.1436 1.6600 0.0451 C 0 0 0 0 0 0 -0.6702 2.3256 1.3318 C 0 0 0 0 0 0 -1.0749 3.7883 1.1273 C 0 0 0 0 0 0 -0.9566 4.2866 -0.0140 O 0 0 0 0 0 0 8.5429 -2.5608 -1.7078 H 0 0 0 0 0 0 8.3412 -4.2359 -1.1952 H 0 0 0 0 0 0 9.9506 -3.6170 -1.5754 H 0 0 0 0 0 0 10.6002 -4.7232 -4.1133 H 0 0 0 0 0 0 9.0521 -5.0625 -6.3671 H 0 0 0 0 0 0 3.1618 -3.7228 -6.7901 H 0 0 0 0 0 0 2.5155 -4.9360 -8.5351 H 0 0 0 0 0 0 1.9352 -5.6006 -10.8369 H 0 0 0 0 0 0 3.7233 -5.9640 -12.5291 H 0 0 0 0 0 0 6.1120 -5.6522 -11.8964 H 0 0 0 0 0 0 6.7108 -4.9755 -9.5919 H 0 0 0 0 0 0 5.3283 -2.7174 -3.6035 H 0 0 0 0 0 0 1.9572 -1.9802 -0.0532 H 0 0 0 0 0 0 0.3582 -2.4933 -0.4198 H 0 0 0 0 0 0 0.0138 -0.3817 -1.8013 H 0 0 0 0 0 0 1.6385 0.1193 -1.3969 H 0 0 0 0 0 0 1.0281 0.1409 1.0310 H 0 0 0 0 0 0 -0.5965 -0.3665 0.6278 H 0 0 0 0 0 0 0.7084 2.2316 -0.3264 H 0 0 0 0 0 0 -0.9112 1.7255 -0.7276 H 0 0 0 0 0 0 -1.5407 1.7902 1.7088 H 0 0 0 0 0 0 0.0882 2.2974 2.1131 H 0 0 0 0 0 0 -1.5018 4.3850 2.1379 O 0 5 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 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 18 1 0 0 0 9 10 1 0 0 0 9 38 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 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 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 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03854976 > 10.5507 > 9.55342e-05 > 1 $$$$ ZINC03855063 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4591 9.2378 -10.9590 C 0 0 0 0 0 0 -1.3403 10.2188 -10.5997 C 0 0 0 0 0 0 -1.2055 10.2611 -9.1898 O 0 0 0 0 0 0 -0.1511 10.8866 -8.6413 C 0 0 0 0 0 0 0.7047 11.4916 -9.2860 O 0 0 0 0 0 0 -0.1394 10.7652 -7.1557 C 0 0 0 0 0 0 -0.0673 11.9176 -6.3208 C 0 0 0 0 0 0 -0.0800 11.7208 -4.9130 C 0 0 0 0 0 0 -0.1617 10.3999 -4.4235 C 0 0 0 0 0 0 -0.2248 9.3172 -5.2139 N 0 0 0 0 0 0 -0.2038 9.4838 -6.5493 C 0 0 0 0 0 0 -0.2263 8.2022 -7.2843 C 0 0 0 0 0 0 -1.3399 7.3397 -7.1816 C 0 0 0 0 0 0 -1.3779 6.1219 -7.8887 C 0 0 0 0 0 0 -0.2942 5.7500 -8.7061 C 0 0 0 0 0 0 0.8269 6.5945 -8.8097 C 0 0 0 0 0 0 0.8597 7.8106 -8.0994 C 0 0 0 0 0 0 -0.1992 10.0096 -2.6977 S 0 0 0 0 0 0 -0.2533 8.1923 -2.5973 C 0 0 0 0 0 0 -0.2855 7.6725 -1.1626 C 0 0 0 0 0 0 -0.2843 8.4148 -0.1797 O 0 0 0 0 0 0 -0.3157 6.3360 -1.1166 O 0 0 0 0 0 0 -0.3488 5.6911 0.1459 C 0 0 0 0 0 0 -0.4161 4.1813 0.0140 C 0 0 0 0 0 0 0.4114 3.5085 -0.9101 C 0 0 0 0 0 0 0.3586 2.1048 -1.0179 C 0 0 0 0 0 0 -0.5180 1.3682 -0.1979 C 0 0 0 0 0 0 -1.3401 2.0353 0.7310 C 0 0 0 0 0 0 -1.2873 3.4391 0.8386 C 0 0 0 0 0 0 -0.0210 12.8516 -3.9889 C 0 0 0 0 0 0 0.0243 13.7505 -3.2613 N 0 0 0 0 0 0 -0.0253 13.2895 -6.8878 C 0 0 0 0 0 0 -1.2042 14.0343 -7.0924 C 0 0 0 0 0 0 -1.1169 15.3317 -7.6243 C 0 0 0 0 0 0 0.1533 15.8459 -7.9316 C 0 0 0 0 0 0 1.2889 15.1499 -7.7438 N 0 0 0 0 0 0 1.1956 13.9048 -7.2378 C 0 0 0 0 0 0 -2.2325 8.2369 -10.5895 H 0 0 0 0 0 0 -3.4093 9.5495 -10.5250 H 0 0 0 0 0 0 -2.5882 9.1748 -12.0395 H 0 0 0 0 0 0 -1.5662 11.2164 -10.9787 H 0 0 0 0 0 0 -0.4038 9.8958 -11.0576 H 0 0 0 0 0 0 -2.1721 7.6217 -6.5528 H 0 0 0 0 0 0 -2.2374 5.4728 -7.8015 H 0 0 0 0 0 0 -0.3203 4.8154 -9.2481 H 0 0 0 0 0 0 1.6631 6.3089 -9.4317 H 0 0 0 0 0 0 1.7251 8.4527 -8.1823 H 0 0 0 0 0 0 0.6191 7.7813 -3.1048 H 0 0 0 0 0 0 -1.1360 7.8317 -3.1248 H 0 0 0 0 0 0 -1.2116 6.0439 0.7133 H 0 0 0 0 0 0 0.5434 5.9533 0.7164 H 0 0 0 0 0 0 1.0867 4.0703 -1.5394 H 0 0 0 0 0 0 0.9914 1.5936 -1.7290 H 0 0 0 0 0 0 -0.5584 0.2914 -0.2800 H 0 0 0 0 0 0 -2.0105 1.4699 1.3622 H 0 0 0 0 0 0 -1.9186 3.9444 1.5553 H 0 0 0 0 0 0 -2.1673 13.6146 -6.8410 H 0 0 0 0 0 0 -2.0024 15.9274 -7.7892 H 0 0 0 0 0 0 0.2597 16.8406 -8.3387 H 0 0 0 0 0 0 2.1290 13.3782 -7.1020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 30 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 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 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 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 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 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 M END > ZINC03855063 > -23.5722 > 0.000119126 > 1 $$$$ ZINC03855187 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.4136 6.3693 -4.8486 C 0 0 0 0 0 0 -6.0975 5.1165 -5.4379 O 0 0 0 0 0 0 -5.5362 4.1461 -4.6381 C 0 0 0 0 0 0 -5.2080 2.9232 -5.2524 C 0 0 0 0 0 0 -4.6265 1.8762 -4.5126 C 0 0 0 0 0 0 -4.3601 2.0261 -3.1340 C 0 0 0 0 0 0 -4.6940 3.2522 -2.5184 C 0 0 0 0 0 0 -5.2721 4.3028 -3.2563 C 0 0 0 0 0 0 -3.7532 0.9313 -2.3510 C 0 0 0 0 0 0 -4.1947 -0.4208 -2.2763 C 0 0 0 0 0 0 -3.3629 -1.0560 -1.3999 C 0 0 0 0 0 0 -2.4237 -0.1917 -0.9255 O 0 0 0 0 0 0 -2.6624 1.0238 -1.5151 C 0 0 0 0 0 0 -1.7429 2.1007 -1.1463 C 0 0 0 0 0 0 -1.4362 3.1484 -2.0430 C 0 0 0 0 0 0 -0.5440 4.1730 -1.6739 C 0 0 0 0 0 0 0.0732 4.1742 -0.4091 C 0 0 0 0 0 0 -0.2192 3.1181 0.4874 C 0 0 0 0 0 0 -1.1136 2.0945 0.1182 C 0 0 0 0 0 0 0.9323 5.2156 -0.1321 O 0 0 0 0 0 0 1.5849 5.2243 1.1286 C 0 0 0 0 0 0 -3.4487 -2.3626 -1.0376 N 0 0 0 0 0 0 -2.7121 -3.0124 -0.1225 C 0 0 0 0 0 0 -1.8297 -2.4820 0.5470 O 0 0 0 0 0 0 -3.0260 -4.4984 0.0762 C 0 0 0 0 0 0 -4.1145 -4.8850 -0.7638 O 0 0 0 0 0 0 -4.5430 -6.1551 -0.7417 C 0 0 0 0 0 0 -4.0571 -7.0216 -0.0188 O 0 0 0 0 0 0 -5.6882 -6.3329 -1.6555 C 0 0 0 0 0 0 -6.2770 -7.4992 -2.0029 C 0 0 0 0 0 0 -5.9168 -8.8902 -1.6746 C 0 0 0 0 0 0 -4.5887 -9.3662 -1.7496 C 0 0 0 0 0 0 -4.2893 -10.7066 -1.4372 C 0 0 0 0 0 0 -5.3175 -11.5871 -1.0520 C 0 0 0 0 0 0 -6.6449 -11.1243 -0.9815 C 0 0 0 0 0 0 -6.9411 -9.7829 -1.2935 C 0 0 0 0 0 0 -5.3309 -1.0075 -2.9707 C 0 0 0 0 0 0 -6.2302 -1.4829 -3.5196 N 0 0 0 0 0 0 -5.5241 6.8574 -4.4479 H 0 0 0 0 0 0 -6.8364 7.0274 -5.6076 H 0 0 0 0 0 0 -7.1554 6.2612 -4.0562 H 0 0 0 0 0 0 -5.4037 2.7906 -6.3066 H 0 0 0 0 0 0 -4.3817 0.9548 -5.0208 H 0 0 0 0 0 0 -4.4944 3.4010 -1.4661 H 0 0 0 0 0 0 -5.5006 5.2209 -2.7371 H 0 0 0 0 0 0 -1.8767 3.1790 -3.0291 H 0 0 0 0 0 0 -0.3239 4.9682 -2.3711 H 0 0 0 0 0 0 0.2317 3.0669 1.4663 H 0 0 0 0 0 0 -1.3129 1.2979 0.8222 H 0 0 0 0 0 0 2.2317 6.0991 1.1929 H 0 0 0 0 0 0 0.8674 5.2838 1.9481 H 0 0 0 0 0 0 2.2113 4.3408 1.2590 H 0 0 0 0 0 0 -4.1480 -2.9383 -1.4860 H 0 0 0 0 0 0 -2.1332 -5.0813 -0.1580 H 0 0 0 0 0 0 -3.2711 -4.6699 1.1260 H 0 0 0 0 0 0 -6.1074 -5.4275 -2.0684 H 0 0 0 0 0 0 -7.1321 -7.4181 -2.6578 H 0 0 0 0 0 0 -3.7890 -8.7048 -2.0482 H 0 0 0 0 0 0 -3.2690 -11.0571 -1.4920 H 0 0 0 0 0 0 -5.0880 -12.6148 -0.8103 H 0 0 0 0 0 0 -7.4364 -11.7974 -0.6858 H 0 0 0 0 0 0 -7.9634 -9.4390 -1.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 13 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 22 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 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 25 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 27 28 2 0 0 0 27 29 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 38 3 0 0 0 M END > ZINC03855187 > 17.995 > 9.76011e-05 > 1 $$$$ ZINC03856056 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -6.2932 0.1496 2.6775 C 0 0 0 0 0 0 -4.9982 -0.6256 3.0186 C 0 0 0 0 0 0 -4.5318 -1.4826 1.8211 C 0 0 0 0 0 0 -3.9704 -0.6461 0.6706 C 0 0 0 0 0 0 -2.9556 0.4582 1.0332 C 0 0 1 0 0 0 -2.4187 1.2690 -0.1756 C 0 0 2 0 0 0 -1.9536 0.5230 -0.8236 H 0 0 0 0 0 0 -1.3740 2.1930 0.2819 N 0 0 0 0 0 0 -1.8341 3.4533 0.7329 C 0 0 0 0 0 0 -1.3861 4.6205 0.0712 C 0 0 0 0 0 0 -1.8614 5.8862 0.4536 C 0 0 0 0 0 0 -2.7977 5.9912 1.4953 C 0 0 0 0 0 0 -3.2533 4.8311 2.1480 C 0 0 0 0 0 0 -2.7936 3.5488 1.7790 C 0 0 0 0 0 0 -3.2978 2.4934 2.5587 N 0 0 0 0 0 0 -3.3569 1.2411 2.3045 C 0 0 0 0 0 0 -3.8630 0.3437 3.4336 C 0 0 0 0 0 0 -0.0911 1.7686 0.4390 C 0 0 0 0 0 0 0.2436 0.6169 0.1444 O 0 0 0 0 0 0 0.9534 2.7154 1.0443 C 0 0 0 0 0 0 2.2345 1.9980 1.5196 C 0 0 0 0 0 0 3.2203 2.9711 2.1566 C 0 0 0 0 0 0 3.1010 4.1870 1.8891 O 0 0 0 0 0 0 -3.4359 1.9250 -1.1306 C 0 0 0 0 0 0 -4.6909 2.4087 -0.6959 C 0 0 0 0 0 0 -5.5784 3.0230 -1.5998 C 0 0 0 0 0 0 -5.2280 3.1694 -2.9642 C 0 0 0 0 0 0 -3.9759 2.6906 -3.3939 C 0 0 0 0 0 0 -3.0876 2.0789 -2.4893 C 0 0 0 0 0 0 -6.0315 3.7590 -3.9160 O 0 0 0 0 0 0 -7.2903 4.2777 -3.5061 C 0 0 0 0 0 0 -8.0470 4.9225 -4.6541 C 0 0 0 0 0 0 -7.3503 5.4999 -5.7372 C 0 0 0 0 0 0 -8.0571 6.1144 -6.7895 C 0 0 0 0 0 0 -9.4645 6.1600 -6.7608 C 0 0 0 0 0 0 -10.1642 5.5928 -5.6780 C 0 0 0 0 0 0 -9.4567 4.9782 -4.6259 C 0 0 0 0 0 0 -4.2722 -0.9268 -0.4887 O 0 0 0 0 0 0 -5.3066 -1.5656 4.2005 C 0 0 0 0 0 0 -7.1045 -0.5301 2.4139 H 0 0 0 0 0 0 -6.6315 0.7471 3.5252 H 0 0 0 0 0 0 -6.1652 0.8329 1.8377 H 0 0 0 0 0 0 -5.3520 -2.0947 1.4451 H 0 0 0 0 0 0 -3.7465 -2.1715 2.1331 H 0 0 0 0 0 0 -0.6723 4.5490 -0.7368 H 0 0 0 0 0 0 -1.5016 6.7723 -0.0487 H 0 0 0 0 0 0 -3.1590 6.9613 1.8017 H 0 0 0 0 0 0 -3.9616 4.9300 2.9573 H 0 0 0 0 0 0 -3.0080 -0.2200 3.8102 H 0 0 0 0 0 0 -4.1939 0.9632 4.2697 H 0 0 0 0 0 0 1.2157 3.4635 0.2964 H 0 0 0 0 0 0 0.5245 3.2505 1.8925 H 0 0 0 0 0 0 1.9937 1.2252 2.2493 H 0 0 0 0 0 0 2.7377 1.5098 0.6857 H 0 0 0 0 0 0 -4.9843 2.3312 0.3381 H 0 0 0 0 0 0 -6.5206 3.3789 -1.2146 H 0 0 0 0 0 0 -3.6919 2.7982 -4.4300 H 0 0 0 0 0 0 -2.1293 1.7284 -2.8449 H 0 0 0 0 0 0 -7.9005 3.4738 -3.0910 H 0 0 0 0 0 0 -7.1509 5.0332 -2.7314 H 0 0 0 0 0 0 -6.2701 5.4696 -5.7613 H 0 0 0 0 0 0 -7.5171 6.5508 -7.6171 H 0 0 0 0 0 0 -10.0060 6.6313 -7.5681 H 0 0 0 0 0 0 -11.2435 5.6296 -5.6536 H 0 0 0 0 0 0 -9.9982 4.5475 -3.7963 H 0 0 0 0 0 0 -2.0913 -0.1199 1.3604 H 0 0 0 0 0 0 -4.4291 -2.1439 4.4934 H 0 0 0 0 0 0 -5.6350 -1.0078 5.0787 H 0 0 0 0 0 0 -6.0957 -2.2761 3.9506 H 0 0 0 0 0 0 4.0854 2.4731 2.9061 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 44 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 38 2 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 5 66 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 18 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 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 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 21 54 1 0 0 0 22 23 2 0 0 0 22 70 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 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03856056 > 6_S_8_24_5_7 > 34.3051 > 8.79854e-05 > 1 > 5_S_4_16_6_66 > 6_S_8_24_5_7 $$$$ ZINC03856607 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.1242 1.8301 -0.3198 C 0 0 0 0 0 0 0.6231 1.7922 0.8733 C 0 0 0 0 0 0 1.8415 1.0861 0.9196 C 0 0 0 0 0 0 2.3213 0.4183 -0.2272 C 0 0 0 0 0 0 1.5645 0.4535 -1.4186 C 0 0 0 0 0 0 0.3466 1.1598 -1.4653 C 0 0 0 0 0 0 3.6285 -0.3525 -0.1583 C 0 0 0 0 0 0 4.1754 -0.6115 -1.4446 O 0 0 0 0 0 0 5.3395 -1.3442 -1.5362 C 0 0 0 0 0 0 5.7999 -1.6384 -2.8335 C 0 0 0 0 0 0 6.9813 -2.3824 -3.0417 C 0 0 0 0 0 0 7.7070 -2.8311 -1.9182 C 0 0 0 0 0 0 7.2734 -2.5532 -0.6084 C 0 0 0 0 0 0 6.0840 -1.8056 -0.4222 C 0 0 0 0 0 0 8.0562 -3.0412 0.4165 O 0 0 0 0 0 0 7.6547 -2.7916 1.7576 C 0 0 0 0 0 0 8.6050 -3.4143 2.7647 C 0 0 0 0 0 0 9.3118 -4.5938 2.4470 C 0 0 0 0 0 0 10.1774 -5.1791 3.3919 C 0 0 0 0 0 0 10.3356 -4.5908 4.6616 C 0 0 0 0 0 0 9.6260 -3.4185 4.9867 C 0 0 0 0 0 0 8.7604 -2.8335 4.0413 C 0 0 0 0 0 0 7.4559 -2.6805 -4.4007 C 0 0 0 0 0 0 8.6901 -3.1540 -4.7848 C 0 0 0 0 0 0 8.8220 -3.3730 -6.5088 S 0 0 0 0 0 0 7.1689 -2.8075 -6.6622 C 0 0 0 0 0 0 6.6076 -2.4861 -5.4983 N 0 0 0 0 0 0 6.5382 -2.7062 -7.8787 N 0 0 0 0 0 0 6.8398 -3.0174 -9.2605 C 0 0 1 0 0 0 7.7038 -2.4396 -9.5891 H 0 0 0 0 0 0 7.0928 -4.5260 -9.4681 C 0 0 0 0 0 0 6.1261 -5.2996 -8.7768 O 0 0 0 0 0 0 5.6162 -2.5146 -10.0372 C 0 0 0 0 0 0 4.5374 -2.4936 -9.3938 O 0 0 0 0 0 0 -1.0581 2.3717 -0.3582 H 0 0 0 0 0 0 0.2616 2.3049 1.7526 H 0 0 0 0 0 0 2.4096 1.0590 1.8378 H 0 0 0 0 0 0 1.9170 -0.0595 -2.3028 H 0 0 0 0 0 0 -0.2236 1.1852 -2.3829 H 0 0 0 0 0 0 4.3393 0.2274 0.4324 H 0 0 0 0 0 0 3.4371 -1.2915 0.3633 H 0 0 0 0 0 0 5.2316 -1.2852 -3.6828 H 0 0 0 0 0 0 8.6093 -3.4070 -2.0523 H 0 0 0 0 0 0 5.7416 -1.5848 0.5740 H 0 0 0 0 0 0 7.6114 -1.7154 1.9334 H 0 0 0 0 0 0 6.6613 -3.2060 1.9359 H 0 0 0 0 0 0 9.1914 -5.0501 1.4745 H 0 0 0 0 0 0 10.7187 -6.0796 3.1403 H 0 0 0 0 0 0 11.0000 -5.0398 5.3857 H 0 0 0 0 0 0 9.7451 -2.9680 5.9613 H 0 0 0 0 0 0 8.2170 -1.9357 4.2976 H 0 0 0 0 0 0 9.5357 -3.3873 -4.1615 H 0 0 0 0 0 0 5.5495 -2.4284 -7.9299 H 0 0 0 0 0 0 7.0497 -4.7610 -10.5330 H 0 0 0 0 0 0 8.0874 -4.8041 -9.1222 H 0 0 0 0 0 0 5.3392 -4.7605 -8.7839 H 0 0 0 0 0 0 5.7836 -2.1534 -11.2181 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 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 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856607 > 29_S_28_33_31_30 > -22.0444 > 6.83883e-05 > 1 > 29_S_28_33_31_30 $$$$ ZINC03856608 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.6036 7.0064 -8.7542 C 0 0 0 0 0 0 -5.8079 7.5281 -9.7925 C 0 0 0 0 0 0 -4.4163 7.3068 -9.7931 C 0 0 0 0 0 0 -3.8127 6.5672 -8.7539 C 0 0 0 0 0 0 -4.6163 6.0404 -7.7194 C 0 0 0 0 0 0 -6.0073 6.2618 -7.7183 C 0 0 0 0 0 0 -2.3136 6.3227 -8.7758 C 0 0 0 0 0 0 -1.8063 5.9405 -7.5040 O 0 0 0 0 0 0 -0.4658 5.6415 -7.3861 C 0 0 0 0 0 0 -0.0270 5.1956 -6.1252 C 0 0 0 0 0 0 1.3251 4.8623 -5.8944 C 0 0 0 0 0 0 2.2449 4.9862 -6.9570 C 0 0 0 0 0 0 1.8378 5.4296 -8.2292 C 0 0 0 0 0 0 0.4753 5.7579 -8.4391 C 0 0 0 0 0 0 2.8177 5.5117 -9.1958 O 0 0 0 0 0 0 2.4529 5.9482 -10.4991 C 0 0 0 0 0 0 3.6360 5.9595 -11.4507 C 0 0 0 0 0 0 3.6632 6.8657 -12.5320 C 0 0 0 0 0 0 4.7493 6.8671 -13.4297 C 0 0 0 0 0 0 5.8103 5.9578 -13.2534 C 0 0 0 0 0 0 5.7836 5.0457 -12.1807 C 0 0 0 0 0 0 4.6975 5.0447 -11.2835 C 0 0 0 0 0 0 1.7741 4.4018 -4.5726 C 0 0 0 0 0 0 3.0640 4.2862 -4.1061 C 0 0 0 0 0 0 3.1391 3.6892 -2.4704 S 0 0 0 0 0 0 1.3869 3.6101 -2.4663 C 0 0 0 0 0 0 0.8347 4.0128 -3.6090 N 0 0 0 0 0 0 0.6747 3.1790 -1.3733 N 0 0 0 0 0 0 0.9660 2.6429 -0.0599 C 0 0 2 0 0 0 1.5344 3.3713 0.5185 H 0 0 0 0 0 0 1.7335 1.3060 -0.1419 C 0 0 0 0 0 0 1.1676 0.4589 -1.1282 O 0 0 0 0 0 0 -0.4104 2.4905 0.6003 C 0 0 0 0 0 0 -1.3726 2.3142 -0.1880 O 0 0 0 0 0 0 -7.6706 7.1756 -8.7509 H 0 0 0 0 0 0 -6.2650 8.0979 -10.5882 H 0 0 0 0 0 0 -3.8112 7.7078 -10.5927 H 0 0 0 0 0 0 -4.1677 5.4660 -6.9205 H 0 0 0 0 0 0 -6.6138 5.8587 -6.9199 H 0 0 0 0 0 0 -1.8205 7.2378 -9.1073 H 0 0 0 0 0 0 -2.1119 5.5411 -9.5099 H 0 0 0 0 0 0 -0.7457 5.1080 -5.3221 H 0 0 0 0 0 0 3.2823 4.7311 -6.8064 H 0 0 0 0 0 0 0.1506 6.0994 -9.4067 H 0 0 0 0 0 0 1.6939 5.2861 -10.9185 H 0 0 0 0 0 0 2.0349 6.9547 -10.4454 H 0 0 0 0 0 0 2.8513 7.5639 -12.6742 H 0 0 0 0 0 0 4.7680 7.5655 -14.2536 H 0 0 0 0 0 0 6.6438 5.9585 -13.9409 H 0 0 0 0 0 0 6.5949 4.3455 -12.0441 H 0 0 0 0 0 0 4.6798 4.3411 -10.4631 H 0 0 0 0 0 0 3.9801 4.5172 -4.6213 H 0 0 0 0 0 0 -0.3483 3.0873 -1.4228 H 0 0 0 0 0 0 1.7004 0.8051 0.8273 H 0 0 0 0 0 0 2.7838 1.4750 -0.3754 H 0 0 0 0 0 0 0.2403 0.6829 -1.1320 H 0 0 0 0 0 0 -0.4731 2.5709 1.8422 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 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 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856608 > 29_R_28_33_31_30 > -22.0445 > 0.000110224 > 1 > 29_R_28_33_31_30 $$$$ ZINC03856614 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.9312 5.6106 -0.8831 C 0 0 0 0 0 0 -4.7357 4.6842 -0.1908 C 0 0 0 0 0 0 -4.1413 3.7387 0.6676 C 0 0 0 0 0 0 -2.7414 3.7151 0.8356 C 0 0 0 0 0 0 -1.9386 4.6421 0.1400 C 0 0 0 0 0 0 -2.5322 5.5887 -0.7179 C 0 0 0 0 0 0 -2.0975 2.6873 1.7533 C 0 0 0 0 0 0 -1.5394 1.4381 1.0458 C 0 0 1 0 0 0 -0.8230 1.7190 0.2743 H 0 0 0 0 0 0 -0.8315 0.5094 2.0437 C 0 0 0 0 0 0 -1.3716 -0.6077 2.2502 O 0 0 0 0 0 0 -2.5807 0.6083 0.4786 N 0 0 0 0 0 0 -3.1949 0.4929 -0.7448 C 0 0 0 0 0 0 -4.0271 -0.4945 -1.0709 N 0 0 0 0 0 0 -4.5115 -0.3974 -2.3796 C 0 0 0 0 0 0 -4.0059 0.6975 -3.0406 C 0 0 0 0 0 0 -2.9106 1.6276 -2.0538 S 0 0 0 0 0 0 -5.4591 -1.4016 -2.8773 C 0 0 0 0 0 0 -6.3491 -1.0831 -3.9283 C 0 0 0 0 0 0 -7.2729 -2.0392 -4.3971 C 0 0 0 0 0 0 -7.2954 -3.3256 -3.8244 C 0 0 0 0 0 0 -6.4094 -3.6608 -2.7834 C 0 0 0 0 0 0 -5.4935 -2.6983 -2.3133 C 0 0 0 0 0 0 -8.5242 -4.5131 -4.3558 S 0 0 0 0 0 0 -9.0236 -4.0919 -5.6743 O 0 0 0 0 0 0 -7.9652 -5.8617 -4.1756 O 0 0 0 0 0 0 -9.8791 -4.2886 -3.1330 C 0 0 0 0 0 0 -11.0735 -5.1700 -3.4569 C 0 0 0 0 0 0 -12.2052 -4.6272 -4.1028 C 0 0 0 0 0 0 -13.3158 -5.4446 -4.3891 C 0 0 0 0 0 0 -13.3007 -6.8065 -4.0316 C 0 0 0 0 0 0 -12.1722 -7.3518 -3.3900 C 0 0 0 0 0 0 -11.0613 -6.5359 -3.1025 C 0 0 0 0 0 0 -4.3859 6.3339 -1.5431 H 0 0 0 0 0 0 -5.8075 4.6914 -0.3196 H 0 0 0 0 0 0 -4.7528 3.0153 1.1877 H 0 0 0 0 0 0 -0.8651 4.6163 0.2621 H 0 0 0 0 0 0 -1.9110 6.2931 -1.2503 H 0 0 0 0 0 0 -2.8106 2.3845 2.5212 H 0 0 0 0 0 0 -1.2855 3.1785 2.2921 H 0 0 0 0 0 0 -2.4650 -0.2373 1.0661 H 0 0 0 0 0 0 -4.1973 1.0121 -4.0519 H 0 0 0 0 0 0 -6.3379 -0.0957 -4.3657 H 0 0 0 0 0 0 -7.9630 -1.7927 -5.1914 H 0 0 0 0 0 0 -6.4357 -4.6499 -2.3488 H 0 0 0 0 0 0 -4.8128 -2.9533 -1.5119 H 0 0 0 0 0 0 -9.4781 -4.5270 -2.1497 H 0 0 0 0 0 0 -10.1548 -3.2364 -3.1394 H 0 0 0 0 0 0 -12.2267 -3.5864 -4.3922 H 0 0 0 0 0 0 -14.1775 -5.0271 -4.8889 H 0 0 0 0 0 0 -14.1506 -7.4342 -4.2558 H 0 0 0 0 0 0 -12.1541 -8.3985 -3.1234 H 0 0 0 0 0 0 -10.1946 -6.9686 -2.6221 H 0 0 0 0 0 0 0.2209 0.9240 2.5671 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 54 1 0 0 0 12 13 1 0 0 0 12 41 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 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 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 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856614 > 8_S_12_10_7_9 > -38.6598 > 8.67095e-05 > 1 > 8_S_12_10_7_9 $$$$ ZINC03856615 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.9397 10.6102 -4.5867 C 0 0 0 0 0 0 1.3958 11.6064 -3.7520 C 0 0 0 0 0 0 1.8067 11.7012 -2.4079 C 0 0 0 0 0 0 2.7631 10.8015 -1.8944 C 0 0 0 0 0 0 3.3050 9.8049 -2.7320 C 0 0 0 0 0 0 2.8937 9.7083 -4.0757 C 0 0 0 0 0 0 3.1966 10.8977 -0.4398 C 0 0 0 0 0 0 2.2657 10.1911 0.5627 C 0 0 2 0 0 0 1.2456 10.5620 0.4671 H 0 0 0 0 0 0 2.7247 10.4242 2.0097 C 0 0 0 0 0 0 3.1306 9.4132 2.6384 O 0 0 0 0 0 0 2.2863 8.7511 0.4194 N 0 0 0 0 0 0 1.5067 7.8227 -0.2268 C 0 0 0 0 0 0 1.5882 6.5093 -0.0229 N 0 0 0 0 0 0 0.6617 5.7756 -0.7717 C 0 0 0 0 0 0 -0.1297 6.5852 -1.5530 C 0 0 0 0 0 0 0.2540 8.2758 -1.3696 S 0 0 0 0 0 0 0.6204 4.3132 -0.6429 C 0 0 0 0 0 0 1.7457 3.6012 -0.1649 C 0 0 0 0 0 0 1.7034 2.1991 -0.0287 C 0 0 0 0 0 0 0.5301 1.5032 -0.3745 C 0 0 0 0 0 0 -0.5985 2.1966 -0.8526 C 0 0 0 0 0 0 -0.5480 3.5984 -0.9933 C 0 0 0 0 0 0 0.4415 -0.2647 -0.1124 S 0 0 0 0 0 0 -0.6716 -0.7886 -0.9196 O 0 0 0 0 0 0 1.7944 -0.8189 -0.2755 O 0 0 0 0 0 0 -0.0229 -0.4030 1.6615 C 0 0 0 0 0 0 -0.2202 -1.8520 2.0737 C 0 0 0 0 0 0 -1.5199 -2.3939 2.1721 C 0 0 0 0 0 0 -1.6993 -3.7336 2.5676 C 0 0 0 0 0 0 -0.5821 -4.5370 2.8663 C 0 0 0 0 0 0 0.7159 -4.0005 2.7662 C 0 0 0 0 0 0 0.8970 -2.6611 2.3715 C 0 0 0 0 0 0 1.6223 10.5348 -5.6158 H 0 0 0 0 0 0 0.6604 12.2963 -4.1377 H 0 0 0 0 0 0 1.3844 12.4580 -1.7622 H 0 0 0 0 0 0 4.0234 9.1043 -2.3308 H 0 0 0 0 0 0 3.3076 8.9376 -4.7084 H 0 0 0 0 0 0 3.2623 11.9544 -0.1752 H 0 0 0 0 0 0 4.2108 10.5104 -0.3337 H 0 0 0 0 0 0 2.6980 8.4991 1.3366 H 0 0 0 0 0 0 -0.9156 6.2971 -2.2294 H 0 0 0 0 0 0 2.6461 4.1367 0.1047 H 0 0 0 0 0 0 2.5630 1.6586 0.3412 H 0 0 0 0 0 0 -1.4958 1.6510 -1.1076 H 0 0 0 0 0 0 -1.4182 4.1264 -1.3536 H 0 0 0 0 0 0 0.7685 0.0613 2.2469 H 0 0 0 0 0 0 -0.9333 0.1740 1.8080 H 0 0 0 0 0 0 -2.3858 -1.7921 1.9364 H 0 0 0 0 0 0 -2.6951 -4.1464 2.6363 H 0 0 0 0 0 0 -0.7199 -5.5658 3.1652 H 0 0 0 0 0 0 1.5750 -4.6174 2.9858 H 0 0 0 0 0 0 1.8988 -2.2636 2.2849 H 0 0 0 0 0 0 2.6518 11.5857 2.4558 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 54 1 0 0 0 12 13 1 0 0 0 12 41 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 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 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 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03856615 > 8_R_12_10_7_9 > -38.9117 > 0.0001449 > 1 > 8_R_12_10_7_9 $$$$ ZINC03856616 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.4538 -3.4444 4.0218 C 0 0 0 0 0 0 0.4836 -2.5179 4.5173 C 0 0 0 0 0 0 0.5701 -1.2312 3.9520 C 0 0 0 0 0 0 -0.2805 -0.8655 2.8870 C 0 0 0 0 0 0 -1.2167 -1.7980 2.3905 C 0 0 0 0 0 0 -1.3023 -3.0843 2.9573 C 0 0 0 0 0 0 -0.1949 0.5279 2.2877 C 0 0 0 0 0 0 1.1874 0.6588 1.0823 S 0 0 0 0 0 0 0.9075 -0.2551 -0.0365 O 0 0 0 0 0 0 2.4531 0.5492 1.8244 O 0 0 0 0 0 0 1.0413 2.3359 0.4772 C 0 0 0 0 0 0 0.2934 2.5978 -0.6872 C 0 0 0 0 0 0 0.1250 3.9279 -1.1239 C 0 0 0 0 0 0 0.6872 4.9982 -0.3915 C 0 0 0 0 0 0 1.4340 4.7171 0.7765 C 0 0 0 0 0 0 1.6125 3.3902 1.2133 C 0 0 0 0 0 0 0.5093 6.3847 -0.8392 C 0 0 0 0 0 0 0.1912 6.8505 -2.0944 C 0 0 0 0 0 0 0.1264 8.5930 -2.1650 S 0 0 0 0 0 0 0.5274 8.6319 -0.4601 C 0 0 0 0 0 0 0.6663 7.4240 0.0800 N 0 0 0 0 0 0 0.7175 9.8120 0.2144 N 0 0 0 0 0 0 0.8524 10.2212 1.5939 C 0 0 1 0 0 0 0.2727 9.5661 2.2444 H 0 0 0 0 0 0 2.3332 10.2654 2.0243 C 0 0 0 0 0 0 3.0121 8.9468 2.2628 C 0 0 0 0 0 0 3.1032 8.3217 3.4588 C 0 0 0 0 0 0 3.8143 7.1445 3.3206 N 0 0 0 0 0 0 3.9933 6.5289 4.0974 H 0 0 0 0 0 0 4.2184 6.9479 2.0167 C 0 0 0 0 0 0 3.7242 8.0905 1.3161 C 0 0 0 0 0 0 3.9944 8.1573 -0.0703 C 0 0 0 0 0 0 4.7093 7.1363 -0.7294 C 0 0 0 0 0 0 5.1811 6.0207 -0.0096 C 0 0 0 0 0 0 4.9376 5.9249 1.3732 C 0 0 0 0 0 0 0.2094 11.6189 1.6013 C 0 0 0 0 0 0 -0.1537 12.0731 0.4834 O 0 0 0 0 0 0 -0.5166 -4.4327 4.4531 H 0 0 0 0 0 0 1.1421 -2.7949 5.3275 H 0 0 0 0 0 0 1.3029 -0.5325 4.3313 H 0 0 0 0 0 0 -1.8669 -1.5388 1.5673 H 0 0 0 0 0 0 -2.0160 -3.7970 2.5708 H 0 0 0 0 0 0 -0.0276 1.2732 3.0629 H 0 0 0 0 0 0 -1.1122 0.7870 1.7636 H 0 0 0 0 0 0 -0.1453 1.7789 -1.2391 H 0 0 0 0 0 0 -0.4510 4.1261 -2.0154 H 0 0 0 0 0 0 1.8729 5.5291 1.3416 H 0 0 0 0 0 0 2.1825 3.1817 2.1071 H 0 0 0 0 0 0 0.0139 6.2802 -2.9896 H 0 0 0 0 0 0 0.2986 10.6892 -0.1573 H 0 0 0 0 0 0 2.9172 10.8408 1.3060 H 0 0 0 0 0 0 2.3935 10.8259 2.9585 H 0 0 0 0 0 0 2.6722 8.7132 4.3695 H 0 0 0 0 0 0 3.6181 9.0043 -0.6257 H 0 0 0 0 0 0 4.8882 7.2121 -1.7916 H 0 0 0 0 0 0 5.7259 5.2397 -0.5181 H 0 0 0 0 0 0 5.2941 5.0722 1.9303 H 0 0 0 0 0 0 0.0864 12.1955 2.6994 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 49 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 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03856616 > 23_S_22_36_25_24 > -45.1642 > 0.00013039 > 1 > 23_S_22_36_25_24 $$$$ ZINC03856617 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 4.4075 15.4156 -4.7244 C 0 0 0 0 0 0 4.2672 15.1116 -3.3567 C 0 0 0 0 0 0 3.5858 13.9451 -2.9597 C 0 0 0 0 0 0 3.0402 13.0773 -3.9297 C 0 0 0 0 0 0 3.1801 13.3867 -5.2998 C 0 0 0 0 0 0 3.8623 14.5535 -5.6952 C 0 0 0 0 0 0 2.3176 11.8120 -3.4992 C 0 0 0 0 0 0 0.5922 12.1681 -2.9723 S 0 0 0 0 0 0 -0.1398 12.7032 -4.1312 O 0 0 0 0 0 0 0.6459 12.9341 -1.7174 O 0 0 0 0 0 0 -0.0655 10.5451 -2.6045 C 0 0 0 0 0 0 0.1840 9.9626 -1.3479 C 0 0 0 0 0 0 -0.2701 8.6545 -1.0856 C 0 0 0 0 0 0 -0.9710 7.9233 -2.0733 C 0 0 0 0 0 0 -1.2204 8.5257 -3.3278 C 0 0 0 0 0 0 -0.7624 9.8312 -3.5984 C 0 0 0 0 0 0 -1.4321 6.5555 -1.8028 C 0 0 0 0 0 0 -2.4308 5.8519 -2.4350 C 0 0 0 0 0 0 -2.6190 4.2393 -1.8005 S 0 0 0 0 0 0 -1.3187 4.5784 -0.6713 C 0 0 0 0 0 0 -0.8130 5.8039 -0.7983 N 0 0 0 0 0 0 -0.8543 3.6420 0.2210 N 0 0 0 0 0 0 -1.0320 2.2183 0.4082 C 0 0 2 0 0 0 -1.2649 1.7348 -0.5404 H 0 0 0 0 0 0 -2.1225 1.9356 1.4585 C 0 0 0 0 0 0 -3.5299 2.2440 1.0434 C 0 0 0 0 0 0 -4.2926 3.2489 1.5302 C 0 0 0 0 0 0 -5.5293 3.2364 0.9135 N 0 0 0 0 0 0 -6.2431 3.9154 1.1236 H 0 0 0 0 0 0 -5.6241 2.2180 -0.0123 C 0 0 0 0 0 0 -4.3571 1.5623 0.0520 C 0 0 0 0 0 0 -4.1605 0.4582 -0.8093 C 0 0 0 0 0 0 -5.1737 0.0267 -1.6900 C 0 0 0 0 0 0 -6.4140 0.6945 -1.7290 C 0 0 0 0 0 0 -6.6430 1.7980 -0.8857 C 0 0 0 0 0 0 0.3467 1.7277 0.8730 C 0 0 0 0 0 0 1.2023 2.6165 1.1182 O 0 0 0 0 0 0 4.9268 16.3127 -5.0279 H 0 0 0 0 0 0 4.6765 15.7759 -2.6097 H 0 0 0 0 0 0 3.4724 13.7285 -1.9065 H 0 0 0 0 0 0 2.7583 12.7396 -6.0554 H 0 0 0 0 0 0 3.9625 14.7898 -6.7444 H 0 0 0 0 0 0 2.8280 11.3411 -2.6612 H 0 0 0 0 0 0 2.2698 11.0914 -4.3126 H 0 0 0 0 0 0 0.7232 10.5168 -0.5930 H 0 0 0 0 0 0 -0.0746 8.2048 -0.1213 H 0 0 0 0 0 0 -1.7479 7.9794 -4.0955 H 0 0 0 0 0 0 -0.9409 10.2872 -4.5617 H 0 0 0 0 0 0 -3.0728 6.1778 -3.2348 H 0 0 0 0 0 0 0.1157 3.7345 0.5749 H 0 0 0 0 0 0 -2.0912 0.8777 1.7230 H 0 0 0 0 0 0 -1.8893 2.4749 2.3772 H 0 0 0 0 0 0 -3.9507 3.9481 2.2801 H 0 0 0 0 0 0 -3.2080 -0.0526 -0.7859 H 0 0 0 0 0 0 -4.9917 -0.8188 -2.3370 H 0 0 0 0 0 0 -7.1861 0.3609 -2.4057 H 0 0 0 0 0 0 -7.5894 2.3156 -0.9111 H 0 0 0 0 0 0 0.5203 0.4962 0.9575 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 49 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 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03856617 > 23_R_22_36_25_24 > -42.9143 > 9.76851e-05 > 1 > 23_R_22_36_25_24 $$$$ ZINC03856929 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 11.9457 -4.7826 3.3988 C 0 0 0 0 0 0 10.5905 -5.1634 3.3550 C 0 0 0 0 0 0 9.7595 -4.6933 2.3191 C 0 0 0 0 0 0 10.2777 -3.8353 1.3253 C 0 0 0 0 0 0 11.6381 -3.4634 1.3692 C 0 0 0 0 0 0 12.4697 -3.9333 2.4049 C 0 0 0 0 0 0 9.3938 -3.3406 0.1939 C 0 0 0 0 0 0 8.0226 -3.2818 0.5676 O 0 0 0 0 0 0 7.1091 -2.8440 -0.3670 C 0 0 0 0 0 0 7.4365 -2.4884 -1.6985 C 0 0 0 0 0 0 6.4315 -2.0591 -2.5863 C 0 0 0 0 0 0 5.0882 -1.9726 -2.1686 C 0 0 0 0 0 0 4.7596 -2.2991 -0.8292 C 0 0 0 0 0 0 5.7667 -2.7458 0.0496 C 0 0 0 0 0 0 3.4766 -2.1868 -0.3543 O 0 0 0 0 0 0 3.0524 -0.8410 -0.1473 C 0 0 0 0 0 0 1.5965 -0.6477 -0.5244 C 0 0 0 0 0 0 0.6044 -1.4820 0.0310 C 0 0 0 0 0 0 -0.7484 -1.3064 -0.3234 C 0 0 0 0 0 0 -1.1124 -0.2952 -1.2347 C 0 0 0 0 0 0 -0.1237 0.5405 -1.7893 C 0 0 0 0 0 0 1.2265 0.3673 -1.4322 C 0 0 0 0 0 0 4.0639 -1.5587 -3.1312 C 0 0 0 0 0 0 2.8502 -2.1519 -3.3828 C 0 0 0 0 0 0 1.9202 -1.2924 -4.5778 S 0 0 0 0 0 0 3.2298 -0.1282 -4.6904 C 0 0 0 0 0 0 4.2721 -0.4172 -3.9131 N 0 0 0 0 0 0 3.1582 0.9797 -5.4992 N 0 0 0 0 0 0 2.1403 1.6484 -6.2819 C 0 0 1 0 0 0 1.8190 1.0064 -7.1021 H 0 0 0 0 0 0 0.9349 2.0630 -5.4104 C 0 0 0 0 0 0 1.3718 2.6889 -4.2145 O 0 0 0 0 0 0 2.8668 2.8604 -6.8756 C 0 0 0 0 0 0 3.7748 3.3453 -6.1558 O 0 0 0 0 0 0 12.5827 -5.1425 4.1937 H 0 0 0 0 0 0 10.1862 -5.8159 4.1150 H 0 0 0 0 0 0 8.7206 -4.9896 2.2882 H 0 0 0 0 0 0 12.0460 -2.8138 0.6084 H 0 0 0 0 0 0 13.5094 -3.6418 2.4362 H 0 0 0 0 0 0 9.5239 -4.0181 -0.6513 H 0 0 0 0 0 0 9.7345 -2.3493 -0.1101 H 0 0 0 0 0 0 8.4481 -2.5373 -2.0700 H 0 0 0 0 0 0 6.6860 -1.7936 -3.6027 H 0 0 0 0 0 0 5.5066 -3.0021 1.0654 H 0 0 0 0 0 0 3.6657 -0.1199 -0.6922 H 0 0 0 0 0 0 3.1706 -0.6016 0.9097 H 0 0 0 0 0 0 0.8869 -2.2620 0.7225 H 0 0 0 0 0 0 -1.5055 -1.9499 0.0992 H 0 0 0 0 0 0 -2.1467 -0.1606 -1.5148 H 0 0 0 0 0 0 -0.3875 1.3139 -2.4982 H 0 0 0 0 0 0 1.9740 1.0076 -1.8826 H 0 0 0 0 0 0 2.4374 -3.0245 -2.9047 H 0 0 0 0 0 0 3.9053 1.6839 -5.4687 H 0 0 0 0 0 0 0.3030 2.7556 -5.9689 H 0 0 0 0 0 0 0.3177 1.2010 -5.1609 H 0 0 0 0 0 0 2.1750 3.1427 -4.4646 H 0 0 0 0 0 0 2.5236 3.2537 -8.0069 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 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 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856929 > 29_S_28_33_31_30 > -12.4476 > 4.89486e-05 > 1 > 29_S_28_33_31_30 $$$$ ZINC03856930 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 11.2280 -5.3409 3.8667 C 0 0 0 0 0 0 11.0660 -6.2418 2.7963 C 0 0 0 0 0 0 10.3835 -5.8374 1.6319 C 0 0 0 0 0 0 9.8548 -4.5328 1.5341 C 0 0 0 0 0 0 10.0270 -3.6313 2.6065 C 0 0 0 0 0 0 10.7092 -4.0351 3.7710 C 0 0 0 0 0 0 9.1382 -4.0998 0.2671 C 0 0 0 0 0 0 8.2117 -3.0473 0.5041 O 0 0 0 0 0 0 7.4879 -2.5592 -0.5625 C 0 0 0 0 0 0 7.6376 -3.0033 -1.8997 C 0 0 0 0 0 0 6.8547 -2.4417 -2.9272 C 0 0 0 0 0 0 5.9081 -1.4375 -2.6431 C 0 0 0 0 0 0 5.7558 -0.9880 -1.3096 C 0 0 0 0 0 0 6.5457 -1.5488 -0.2854 C 0 0 0 0 0 0 4.8734 0.0157 -1.0060 O 0 0 0 0 0 0 3.6171 -0.4480 -0.5279 C 0 0 0 0 0 0 2.5274 0.5815 -0.7569 C 0 0 0 0 0 0 1.3650 0.2388 -1.4794 C 0 0 0 0 0 0 0.3659 1.2015 -1.7143 C 0 0 0 0 0 0 0.5199 2.5110 -1.2208 C 0 0 0 0 0 0 1.6739 2.8563 -0.4899 C 0 0 0 0 0 0 2.6760 1.8925 -0.2583 C 0 0 0 0 0 0 5.1045 -0.8863 -3.7353 C 0 0 0 0 0 0 5.5418 -0.2272 -4.8594 C 0 0 0 0 0 0 4.2261 0.2788 -5.8873 S 0 0 0 0 0 0 3.1122 -0.4563 -4.7468 C 0 0 0 0 0 0 3.7160 -1.0470 -3.7202 N 0 0 0 0 0 0 1.7478 -0.4199 -4.9095 N 0 0 0 0 0 0 0.7791 0.0896 -5.8580 C 0 0 2 0 0 0 0.9262 -0.3907 -6.8253 H 0 0 0 0 0 0 0.8583 1.6249 -6.0186 C 0 0 0 0 0 0 1.2944 2.2402 -4.8188 O 0 0 0 0 0 0 -0.5710 -0.4138 -5.3144 C 0 0 0 0 0 0 -0.5474 -0.9512 -4.1765 O 0 0 0 0 0 0 11.7499 -5.6506 4.7605 H 0 0 0 0 0 0 11.4645 -7.2433 2.8681 H 0 0 0 0 0 0 10.2636 -6.5324 0.8135 H 0 0 0 0 0 0 9.6320 -2.6275 2.5376 H 0 0 0 0 0 0 10.8326 -3.3415 4.5900 H 0 0 0 0 0 0 8.6157 -4.9614 -0.1521 H 0 0 0 0 0 0 9.8950 -3.7792 -0.4503 H 0 0 0 0 0 0 8.3428 -3.7746 -2.1667 H 0 0 0 0 0 0 6.9669 -2.7914 -3.9427 H 0 0 0 0 0 0 6.4282 -1.1942 0.7275 H 0 0 0 0 0 0 3.6925 -0.6468 0.5415 H 0 0 0 0 0 0 3.3338 -1.3896 -1.0029 H 0 0 0 0 0 0 1.2385 -0.7550 -1.8874 H 0 0 0 0 0 0 -0.5073 0.9300 -2.2945 H 0 0 0 0 0 0 -0.2428 3.2490 -1.4208 H 0 0 0 0 0 0 1.7963 3.8637 -0.1221 H 0 0 0 0 0 0 3.5700 2.1601 0.2845 H 0 0 0 0 0 0 6.5554 0.0183 -5.1261 H 0 0 0 0 0 0 1.1176 -0.8864 -4.2342 H 0 0 0 0 0 0 1.5595 1.8804 -6.8122 H 0 0 0 0 0 0 -0.1116 2.0302 -6.3129 H 0 0 0 0 0 0 1.2998 1.5332 -4.1799 H 0 0 0 0 0 0 -1.5706 -0.2936 -6.0487 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 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 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856930 > 29_R_28_33_31_30 > -9.78088 > 0.000102924 > 1 > 29_R_28_33_31_30 $$$$ ZINC03856994 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.1089 -1.1284 5.3881 C 0 0 0 0 0 0 0.2375 -0.9622 4.9644 O 0 0 0 0 0 0 0.5613 0.1573 4.2236 C 0 0 0 0 0 0 -0.3645 1.1955 3.9525 C 0 0 0 0 0 0 -0.0110 2.3199 3.1771 C 0 0 0 0 0 0 1.3015 2.3995 2.6524 C 0 0 0 0 0 0 2.2291 1.3801 2.9350 C 0 0 0 0 0 0 1.8810 0.2570 3.7151 C 0 0 0 0 0 0 2.9013 -0.7794 3.9715 C 0 0 0 0 0 0 3.1800 -1.2209 5.2844 C 0 0 0 0 0 0 4.1637 -2.1996 5.5267 C 0 0 0 0 0 0 4.8876 -2.7501 4.4529 C 0 0 0 0 0 0 4.6235 -2.3193 3.1395 C 0 0 0 0 0 0 3.6381 -1.3404 2.9040 C 0 0 0 0 0 0 1.7128 3.4475 1.8695 O 0 0 0 0 0 0 1.3183 3.3186 0.5116 C 0 0 0 0 0 0 -1.0085 3.3778 2.9574 C 0 0 0 0 0 0 -0.8075 4.7319 2.8248 C 0 0 0 0 0 0 -2.2902 5.6140 2.5815 S 0 0 0 0 0 0 -3.1567 4.0894 2.6621 C 0 0 0 0 0 0 -2.3646 3.0387 2.8657 N 0 0 0 0 0 0 -4.5246 4.0120 2.5568 N 0 0 0 0 0 0 -5.6127 4.9660 2.5277 C 0 0 1 0 0 0 -5.3376 5.8631 3.0816 H 0 0 0 0 0 0 -6.0467 5.3229 1.0938 C 0 0 0 0 0 0 -5.0030 6.0639 0.2726 C 0 0 0 0 0 0 -4.8841 7.4652 0.3725 C 0 0 0 0 0 0 -3.9060 8.1472 -0.3776 C 0 0 0 0 0 0 -3.0427 7.4302 -1.2277 C 0 0 0 0 0 0 -3.1579 6.0292 -1.3291 C 0 0 0 0 0 0 -4.1377 5.3492 -0.5807 C 0 0 0 0 0 0 -2.0949 8.0954 -1.9487 O 0 0 0 0 0 0 -6.7442 4.2585 3.2883 C 0 0 0 0 0 0 -6.5413 3.0583 3.6056 O 0 0 0 0 0 0 -1.2068 -2.0812 5.9078 H 0 0 0 0 0 0 -1.4083 -0.3430 6.0834 H 0 0 0 0 0 0 -1.7969 -1.1438 4.5414 H 0 0 0 0 0 0 -1.3720 1.1574 4.3380 H 0 0 0 0 0 0 3.2314 1.4650 2.5433 H 0 0 0 0 0 0 2.6273 -0.8039 6.1141 H 0 0 0 0 0 0 4.3587 -2.5269 6.5373 H 0 0 0 0 0 0 5.6409 -3.5023 4.6363 H 0 0 0 0 0 0 5.1733 -2.7406 2.3109 H 0 0 0 0 0 0 3.4387 -1.0216 1.8913 H 0 0 0 0 0 0 0.2331 3.2842 0.4052 H 0 0 0 0 0 0 1.7381 2.4160 0.0654 H 0 0 0 0 0 0 1.6810 4.1748 -0.0567 H 0 0 0 0 0 0 0.1307 5.2606 2.8592 H 0 0 0 0 0 0 -5.0122 3.2139 3.0033 H 0 0 0 0 0 0 -6.3473 4.4162 0.5670 H 0 0 0 0 0 0 -6.9455 5.9400 1.1416 H 0 0 0 0 0 0 -5.5392 8.0132 1.0341 H 0 0 0 0 0 0 -3.8165 9.2198 -0.2941 H 0 0 0 0 0 0 -2.5008 5.4613 -1.9692 H 0 0 0 0 0 0 -4.2180 4.2732 -0.6392 H 0 0 0 0 0 0 -1.5633 7.5125 -2.4656 H 0 0 0 0 0 0 -7.7712 4.9198 3.5361 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 39 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 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 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 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 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856994 > 23_S_22_33_25_24 > -29.9425 > 9.1256e-05 > 1 > 23_S_22_33_25_24 $$$$ ZINC03856995 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.1276 -1.1038 3.7537 C 0 0 0 0 0 0 -4.3905 -0.9882 2.3619 O 0 0 0 0 0 0 -3.9076 0.1170 1.6893 C 0 0 0 0 0 0 -3.2184 1.1725 2.3370 C 0 0 0 0 0 0 -2.7470 2.2963 1.6260 C 0 0 0 0 0 0 -2.9657 2.3585 0.2287 C 0 0 0 0 0 0 -3.6624 1.3199 -0.4157 C 0 0 0 0 0 0 -4.1347 0.1942 0.2919 C 0 0 0 0 0 0 -4.8462 -0.8674 -0.4482 C 0 0 0 0 0 0 -4.4575 -2.2213 -0.3381 C 0 0 0 0 0 0 -5.1292 -3.2292 -1.0571 C 0 0 0 0 0 0 -6.2026 -2.8935 -1.9028 C 0 0 0 0 0 0 -6.6004 -1.5492 -2.0254 C 0 0 0 0 0 0 -5.9245 -0.5460 -1.3033 C 0 0 0 0 0 0 -2.5170 3.4057 -0.5344 O 0 0 0 0 0 0 -1.1479 3.2886 -0.8922 C 0 0 0 0 0 0 -2.0647 3.3716 2.3613 C 0 0 0 0 0 0 -2.0707 4.7231 2.1063 C 0 0 0 0 0 0 -1.1180 5.6300 3.2489 S 0 0 0 0 0 0 -0.7258 4.1189 4.0517 C 0 0 0 0 0 0 -1.2909 3.0547 3.4852 N 0 0 0 0 0 0 0.0631 4.0636 5.1755 N 0 0 0 0 0 0 0.6330 5.0341 6.0855 C 0 0 2 0 0 0 0.0052 5.9239 6.1236 H 0 0 0 0 0 0 2.0825 5.4053 5.7208 C 0 0 0 0 0 0 2.2450 6.1344 4.3960 C 0 0 0 0 0 0 2.5454 5.4109 3.2238 C 0 0 0 0 0 0 2.6787 6.0794 1.9919 C 0 0 0 0 0 0 2.5142 7.4777 1.9295 C 0 0 0 0 0 0 2.2155 8.2036 3.0983 C 0 0 0 0 0 0 2.0800 7.5330 4.3298 C 0 0 0 0 0 0 2.6404 8.1318 0.7392 O 0 0 0 0 0 0 0.5678 4.3394 7.4539 C 0 0 0 0 0 0 0.2075 3.1342 7.4542 O 0 0 0 0 0 0 -4.5439 -2.0414 4.1212 H 0 0 0 0 0 0 -3.0562 -1.1171 3.9594 H 0 0 0 0 0 0 -4.5943 -0.2944 4.3169 H 0 0 0 0 0 0 -3.0411 1.1511 3.4015 H 0 0 0 0 0 0 -3.8218 1.3829 -1.4815 H 0 0 0 0 0 0 -3.6348 -2.4873 0.3102 H 0 0 0 0 0 0 -4.8195 -4.2589 -0.9557 H 0 0 0 0 0 0 -6.7205 -3.6652 -2.4535 H 0 0 0 0 0 0 -7.4255 -1.2855 -2.6705 H 0 0 0 0 0 0 -6.2418 0.4822 -1.3999 H 0 0 0 0 0 0 -0.4996 3.2677 -0.0150 H 0 0 0 0 0 0 -0.8554 4.1434 -1.5016 H 0 0 0 0 0 0 -0.9708 2.3835 -1.4747 H 0 0 0 0 0 0 -2.5846 5.2366 1.3107 H 0 0 0 0 0 0 -0.0605 3.2702 5.8306 H 0 0 0 0 0 0 2.4935 6.0361 6.5108 H 0 0 0 0 0 0 2.7003 4.5063 5.7191 H 0 0 0 0 0 0 2.6509 4.3366 3.2745 H 0 0 0 0 0 0 2.9003 5.5047 1.1060 H 0 0 0 0 0 0 2.0839 9.2741 3.0525 H 0 0 0 0 0 0 1.8390 8.0876 5.2251 H 0 0 0 0 0 0 2.8206 7.5434 0.0245 H 0 0 0 0 0 0 0.8715 5.0150 8.4563 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 39 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 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 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 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 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03856995 > 23_R_22_33_25_24 > -30.0296 > 9.70436e-05 > 1 > 23_R_22_33_25_24 $$$$ ZINC03857533 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.7341 0.1605 1.5723 C 0 0 0 0 0 0 -4.7247 0.8470 0.1970 C 0 0 0 0 0 0 -6.0935 1.4722 -0.1105 C 0 0 0 0 0 0 -3.6014 1.8923 0.0946 C 0 0 0 0 0 0 -2.3474 1.2351 0.2142 O 0 0 0 0 0 0 -1.2018 1.9943 0.1141 C 0 0 0 0 0 0 0.0262 1.3075 0.1722 C 0 0 0 0 0 0 1.2471 2.0026 0.0723 C 0 0 0 0 0 0 1.2659 3.4053 -0.0869 C 0 0 0 0 0 0 0.0360 4.0964 -0.1345 C 0 0 0 0 0 0 -1.1862 3.4025 -0.0386 C 0 0 0 0 0 0 2.5442 4.1239 -0.2031 C 0 0 0 0 0 0 2.8727 5.2816 -0.9766 C 0 0 0 0 0 0 4.1848 5.5111 -0.6635 C 0 0 0 0 0 0 4.5997 4.5394 0.2240 N 0 0 0 0 0 0 3.5859 3.6885 0.4937 N 0 0 0 0 0 0 5.8796 4.3644 0.8174 C 0 0 0 0 0 0 6.8483 5.3938 0.7578 C 0 0 0 0 0 0 8.1173 5.2168 1.3441 C 0 0 0 0 0 0 8.4318 4.0103 1.9972 C 0 0 0 0 0 0 7.4747 2.9806 2.0654 C 0 0 0 0 0 0 6.2058 3.1572 1.4795 C 0 0 0 0 0 0 2.0135 6.0372 -1.8529 C 0 0 0 0 0 0 2.1329 7.3307 -2.2246 C 0 0 0 0 0 0 1.2129 7.9891 -3.1425 C 0 0 0 0 0 0 0.2007 7.4510 -3.5995 O 0 0 0 0 0 0 1.5812 9.2644 -3.3922 N 0 0 0 0 0 0 2.6018 9.7804 -2.6583 C 0 0 0 0 0 0 3.1637 11.3530 -2.5329 S 0 0 0 0 0 0 3.3004 8.5224 -1.6919 S 0 0 0 0 0 0 0.8502 10.0699 -4.3887 C 0 0 0 0 0 0 1.5404 9.9576 -5.7484 C 0 0 0 0 0 0 2.6130 9.3118 -5.8046 O 0 0 0 0 0 0 -4.9104 0.8786 2.3736 H 0 0 0 0 0 0 -5.5106 -0.6024 1.6284 H 0 0 0 0 0 0 -3.7802 -0.3289 1.7725 H 0 0 0 0 0 0 -4.5339 0.0833 -0.5586 H 0 0 0 0 0 0 -6.1063 1.9199 -1.1049 H 0 0 0 0 0 0 -6.8853 0.7233 -0.0792 H 0 0 0 0 0 0 -6.3441 2.2533 0.6081 H 0 0 0 0 0 0 -3.7169 2.6431 0.8782 H 0 0 0 0 0 0 -3.6576 2.3988 -0.8707 H 0 0 0 0 0 0 0.0304 0.2343 0.2903 H 0 0 0 0 0 0 2.1784 1.4567 0.1142 H 0 0 0 0 0 0 0.0215 5.1709 -0.2402 H 0 0 0 0 0 0 -2.0974 3.9783 -0.0856 H 0 0 0 0 0 0 4.8584 6.2736 -1.0204 H 0 0 0 0 0 0 6.6325 6.3323 0.2712 H 0 0 0 0 0 0 8.8492 6.0098 1.2929 H 0 0 0 0 0 0 9.4051 3.8754 2.4464 H 0 0 0 0 0 0 7.7107 2.0532 2.5664 H 0 0 0 0 0 0 5.4815 2.3575 1.5383 H 0 0 0 0 0 0 1.2007 5.4911 -2.3143 H 0 0 0 0 0 0 -0.1791 9.7316 -4.5091 H 0 0 0 0 0 0 0.7758 11.1221 -4.1188 H 0 0 0 0 0 0 0.9828 10.5315 -6.7047 O 0 5 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 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 16 2 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 47 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 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 24 2 0 0 0 23 53 1 0 0 0 24 30 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 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03857533 > -27.6581 > 8.85647e-05 > 1 $$$$ ZINC03857883 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.2045 6.3742 8.1519 C 0 0 0 0 0 0 -0.5277 5.5691 7.0987 C 0 0 0 0 0 0 0.1542 5.1229 5.9483 C 0 0 0 0 0 0 -0.5250 4.3704 4.9703 C 0 0 0 0 0 0 -1.8907 4.0538 5.1368 C 0 0 0 0 0 0 -2.5702 4.5036 6.2880 C 0 0 0 0 0 0 -1.8921 5.2564 7.2667 C 0 0 0 0 0 0 -2.6432 3.2517 4.0884 C 0 0 0 0 0 0 -1.7810 2.6783 3.1145 O 0 0 0 0 0 0 -2.3335 1.9269 2.0982 C 0 0 0 0 0 0 -3.7229 1.6889 1.9617 C 0 0 0 0 0 0 -4.2136 0.9101 0.8986 C 0 0 0 0 0 0 -3.3349 0.3557 -0.0509 C 0 0 0 0 0 0 -1.9500 0.5940 0.0845 C 0 0 0 0 0 0 -1.4404 1.3740 1.1529 C 0 0 0 0 0 0 -0.0977 1.6402 1.3308 O 0 0 0 0 0 0 0.8379 1.0041 0.4735 C 0 0 0 0 0 0 -3.9039 -0.4739 -1.1276 C 0 0 0 0 0 0 -3.3613 -1.5539 -1.7314 C 0 0 0 0 0 0 -4.0153 -2.2639 -2.8214 C 0 0 0 0 0 0 -5.0692 -1.8913 -3.3413 O 0 0 0 0 0 0 -3.3076 -3.3474 -3.2205 N 0 0 0 0 0 0 -2.1158 -3.5757 -2.6051 C 0 0 0 0 0 0 -0.9583 -4.7395 -2.9209 S 0 0 0 0 0 0 -1.8634 -2.3870 -1.3693 S 0 0 0 0 0 0 -3.8359 -4.2210 -4.2142 C 0 0 0 0 0 0 -3.5925 -3.9858 -5.5862 C 0 0 0 0 0 0 -4.1275 -4.8601 -6.5521 C 0 0 0 0 0 0 -4.9069 -5.9641 -6.1511 C 0 0 0 0 0 0 -5.1613 -6.2057 -4.7834 C 0 0 0 0 0 0 -4.6213 -5.3276 -3.8206 C 0 0 0 0 0 0 -5.9975 -7.3805 -4.3534 C 0 0 0 0 0 0 -6.1989 -7.5551 -3.1299 O 0 0 0 0 0 0 -0.4760 7.0526 8.6672 H 0 0 0 0 0 0 0.6515 5.7079 8.8899 H 0 0 0 0 0 0 0.9980 6.9717 7.7021 H 0 0 0 0 0 0 1.2005 5.3530 5.8086 H 0 0 0 0 0 0 0.0079 4.0345 4.0919 H 0 0 0 0 0 0 -3.6159 4.2692 6.4233 H 0 0 0 0 0 0 -2.4241 5.5907 8.1455 H 0 0 0 0 0 0 -3.3592 3.9190 3.6063 H 0 0 0 0 0 0 -3.2006 2.4636 4.5973 H 0 0 0 0 0 0 -4.4378 2.0893 2.6629 H 0 0 0 0 0 0 -5.2769 0.7331 0.8189 H 0 0 0 0 0 0 -1.2832 0.1915 -0.6587 H 0 0 0 0 0 0 0.7496 -0.0824 0.5203 H 0 0 0 0 0 0 1.8480 1.2658 0.7881 H 0 0 0 0 0 0 0.7194 1.3339 -0.5593 H 0 0 0 0 0 0 -4.8605 -0.1295 -1.4999 H 0 0 0 0 0 0 -3.0000 -3.1411 -5.9031 H 0 0 0 0 0 0 -3.9458 -4.6891 -7.6021 H 0 0 0 0 0 0 -5.3226 -6.6395 -6.8857 H 0 0 0 0 0 0 -4.8250 -5.5230 -2.7770 H 0 0 0 0 0 0 -6.4636 -8.1410 -5.2312 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 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 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 18 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 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 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 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03857883 > 45.827 > 9.634e-05 > 1 $$$$ ZINC03858354 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.0064 -1.7368 -0.2484 C 0 0 0 0 0 0 5.7673 -0.4559 -0.8130 O 0 0 0 0 0 0 4.5796 0.1733 -0.5122 C 0 0 0 0 0 0 4.3330 1.4077 -1.1429 C 0 0 0 0 0 0 3.1428 2.1187 -0.8959 C 0 0 0 0 0 0 2.1687 1.6102 -0.0116 C 0 0 0 0 0 0 2.4209 0.3783 0.6297 C 0 0 0 0 0 0 3.6085 -0.3379 0.3828 C 0 0 0 0 0 0 0.9307 2.3716 0.2483 C 0 0 0 0 0 0 1.0457 3.6549 0.8198 C 0 0 0 0 0 0 -0.1065 4.4157 1.0916 C 0 0 0 0 0 0 -1.3381 3.9449 0.8190 N 0 0 0 0 0 0 -1.4643 2.7244 0.2670 C 0 0 0 0 0 0 -0.3688 1.8901 -0.0471 C 0 0 0 0 0 0 -0.5673 0.5837 -0.6675 C 0 0 0 0 0 0 -0.7172 -0.4538 -1.1575 N 0 0 0 0 0 0 -3.1465 2.2532 -0.0308 S 0 0 0 0 0 0 -4.1807 3.6021 0.6374 C 0 0 0 0 0 0 -5.6896 3.3740 0.5583 C 0 0 0 0 0 0 -6.4309 4.2060 1.0754 O 0 0 0 0 0 0 -6.0961 2.2620 -0.0786 N 0 0 0 0 0 0 -7.4024 1.7563 -0.3240 C 0 0 0 0 0 0 -8.5992 2.4389 0.0037 C 0 0 0 0 0 0 -9.8501 1.8561 -0.2860 C 0 0 0 0 0 0 -9.9322 0.5905 -0.9057 C 0 0 0 0 0 0 -8.7379 -0.0851 -1.2326 C 0 0 0 0 0 0 -7.4855 0.4919 -0.9458 C 0 0 0 0 0 0 -11.2693 -0.0290 -1.2145 C 0 0 0 0 0 0 -11.2957 -1.1532 -1.7646 O 0 0 0 0 0 0 -0.0452 5.7692 1.6880 C 0 0 0 0 0 0 1.0697 6.6136 1.4713 C 0 0 0 0 0 0 1.1328 7.8992 2.0448 C 0 0 0 0 0 0 0.0765 8.3639 2.8490 C 0 0 0 0 0 0 -1.0412 7.5409 3.0754 C 0 0 0 0 0 0 -1.0980 6.2567 2.4993 C 0 0 0 0 0 0 6.0577 -1.6889 0.8401 H 0 0 0 0 0 0 5.2382 -2.4528 -0.5436 H 0 0 0 0 0 0 6.9638 -2.1148 -0.6067 H 0 0 0 0 0 0 5.0656 1.8094 -1.8276 H 0 0 0 0 0 0 2.9740 3.0616 -1.3953 H 0 0 0 0 0 0 1.6922 -0.0278 1.3166 H 0 0 0 0 0 0 3.7487 -1.2781 0.8935 H 0 0 0 0 0 0 2.0233 4.0408 1.0674 H 0 0 0 0 0 0 -3.9191 3.7606 1.6838 H 0 0 0 0 0 0 -3.9449 4.5257 0.1083 H 0 0 0 0 0 0 -5.3389 1.6898 -0.4205 H 0 0 0 0 0 0 -8.5949 3.4091 0.4737 H 0 0 0 0 0 0 -10.7647 2.3749 -0.0366 H 0 0 0 0 0 0 -8.8000 -1.0539 -1.7077 H 0 0 0 0 0 0 -6.5933 -0.0545 -1.2109 H 0 0 0 0 0 0 1.8855 6.2831 0.8464 H 0 0 0 0 0 0 1.9904 8.5309 1.8636 H 0 0 0 0 0 0 0.1202 9.3503 3.2880 H 0 0 0 0 0 0 -1.8587 7.8925 3.6885 H 0 0 0 0 0 0 -1.9644 5.6369 2.6822 H 0 0 0 0 0 0 -12.3082 0.5997 -0.9119 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 3 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 20 2 0 0 0 19 21 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 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03858354 > -26.7309 > 9.2884e-05 > 1 $$$$ ZINC03858430 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 9.6717 1.8418 1.6430 C 0 0 0 0 0 0 9.3390 3.3200 1.4066 C 0 0 0 0 0 0 7.8283 3.5778 1.3130 C 0 0 0 0 0 0 7.5003 5.0573 1.0764 C 0 0 0 0 0 0 6.0949 5.2153 1.0015 O 0 0 0 0 0 0 5.5734 6.4446 0.7932 C 0 0 0 0 0 0 6.2822 7.4423 0.6534 O 0 0 0 0 0 0 4.0730 6.4312 0.7450 C 0 0 0 0 0 0 3.4004 5.2085 0.4800 C 0 0 0 0 0 0 1.9909 5.1284 0.4127 C 0 0 0 0 0 0 1.2380 6.3025 0.6145 C 0 0 0 0 0 0 1.8826 7.5226 0.8795 C 0 0 0 0 0 0 3.2871 7.6004 0.9499 C 0 0 0 0 0 0 3.9635 9.1516 1.3212 Cl 0 0 0 0 0 0 1.3224 3.8566 0.1413 C 0 0 0 0 0 0 1.7751 2.6497 -0.3141 C 0 0 0 0 0 0 0.6457 1.7854 -0.3581 C 0 0 0 0 0 0 -0.4213 2.5204 0.0781 C 0 0 0 0 0 0 -0.0139 3.7814 0.3890 O 0 0 0 0 0 0 -1.8056 2.1895 0.2340 C 0 0 0 0 0 0 -2.9410 2.9231 0.1755 C 0 0 0 0 0 0 -4.2799 2.4566 0.4434 C 0 0 0 0 0 0 -4.6751 1.2059 0.7376 C 0 0 0 0 0 0 -5.0974 3.5388 0.3190 N 0 0 0 0 0 0 -6.0763 3.4838 0.0659 H 0 0 0 0 0 0 -4.3680 4.6452 -0.0921 N 0 0 0 0 0 0 -3.0526 4.3331 -0.2089 C 0 0 0 0 0 0 -2.1638 5.0850 -0.6100 O 0 0 0 0 0 0 -5.0386 5.8714 -0.3893 C 0 0 0 0 0 0 -4.3839 7.1243 -0.3166 C 0 0 0 0 0 0 -5.0873 8.3140 -0.5914 C 0 0 0 0 0 0 -6.4531 8.2651 -0.9326 C 0 0 0 0 0 0 -7.1248 7.0268 -1.0031 C 0 0 0 0 0 0 -6.4101 5.8421 -0.7340 C 0 0 0 0 0 0 -8.5849 6.9583 -1.3551 C 0 0 0 0 0 0 -9.1368 5.8344 -1.3824 O 0 0 0 0 0 0 9.2327 1.4815 2.5741 H 0 0 0 0 0 0 9.2963 1.2170 0.8319 H 0 0 0 0 0 0 10.7498 1.6907 1.7054 H 0 0 0 0 0 0 9.8246 3.6564 0.4894 H 0 0 0 0 0 0 9.7620 3.9181 2.2151 H 0 0 0 0 0 0 7.3418 3.2449 2.2308 H 0 0 0 0 0 0 7.4041 2.9821 0.5038 H 0 0 0 0 0 0 7.9601 5.4037 0.1495 H 0 0 0 0 0 0 7.8967 5.6682 1.8889 H 0 0 0 0 0 0 3.9730 4.3072 0.3179 H 0 0 0 0 0 0 0.1569 6.2770 0.5603 H 0 0 0 0 0 0 1.2902 8.4125 1.0344 H 0 0 0 0 0 0 2.7935 2.4240 -0.5879 H 0 0 0 0 0 0 0.6142 0.7543 -0.6767 H 0 0 0 0 0 0 -1.9373 1.1591 0.5203 H 0 0 0 0 0 0 -3.9799 0.3841 0.8127 H 0 0 0 0 0 0 -5.7181 0.9825 0.9112 H 0 0 0 0 0 0 -3.3417 7.1901 -0.0439 H 0 0 0 0 0 0 -4.5830 9.2667 -0.5367 H 0 0 0 0 0 0 -7.0033 9.1723 -1.1411 H 0 0 0 0 0 0 -6.9516 4.9121 -0.8097 H 0 0 0 0 0 0 -9.1960 8.0211 -1.6016 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 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 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03858430 > 47.82 > 0.000123745 > 1 $$$$ ZINC03858657 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.4079 6.6801 6.3051 C 0 0 0 0 0 0 1.1370 7.7282 5.7100 C 0 0 0 0 0 0 0.5170 8.5714 4.7674 C 0 0 0 0 0 0 -0.8340 8.3707 4.4171 C 0 0 0 0 0 0 -1.5608 7.3186 5.0127 C 0 0 0 0 0 0 -0.9409 6.4748 5.9550 C 0 0 0 0 0 0 -1.4974 9.2817 3.3957 C 0 0 0 0 0 0 -1.1843 8.9383 1.9250 C 0 0 2 0 0 0 -0.1121 8.9777 1.7266 H 0 0 0 0 0 0 -1.9144 9.9632 1.0357 C 0 0 0 0 0 0 -2.8641 9.5357 0.3295 O 0 0 0 0 0 0 -1.7757 7.6469 1.5948 N 0 0 0 0 0 0 -1.2433 6.8030 0.7084 C 0 0 0 0 0 0 -0.0260 6.6736 0.5790 O 0 0 0 0 0 0 -2.2699 6.1473 -0.1089 C 0 0 0 0 0 0 -2.1071 4.8693 -0.5528 C 0 0 0 0 0 0 -1.0092 3.9556 -0.2638 C 0 0 0 0 0 0 -0.9525 2.7142 -0.7809 C 0 0 0 0 0 0 0.1105 1.7171 -0.5579 C 0 0 0 0 0 0 1.2827 2.0043 0.1804 C 0 0 0 0 0 0 2.2673 1.0157 0.3749 C 0 0 0 0 0 0 2.0915 -0.2726 -0.1635 C 0 0 0 0 0 0 0.9282 -0.5699 -0.8975 C 0 0 0 0 0 0 -0.0549 0.4202 -1.0913 C 0 0 0 0 0 0 -3.3949 6.9524 -0.4212 N 0 0 0 0 0 0 -4.6122 6.5776 -0.8591 C 0 0 0 0 0 0 -4.9717 5.4133 -1.0409 O 0 0 0 0 0 0 -5.5760 7.6801 -1.1868 C 0 0 0 0 0 0 -5.7483 8.7904 -0.3302 C 0 0 0 0 0 0 -6.6717 9.8043 -0.6520 C 0 0 0 0 0 0 -7.4486 9.7034 -1.8217 C 0 0 0 0 0 0 -7.3042 8.5862 -2.6650 C 0 0 0 0 0 0 -6.3762 7.5777 -2.3462 C 0 0 0 0 0 0 -8.4345 8.4293 -4.3319 Br 0 0 0 0 0 0 0.8849 6.0300 7.0232 H 0 0 0 0 0 0 2.1737 7.8838 5.9689 H 0 0 0 0 0 0 1.0791 9.3693 4.3031 H 0 0 0 0 0 0 -2.5918 7.1523 4.7368 H 0 0 0 0 0 0 -1.5002 5.6667 6.4023 H 0 0 0 0 0 0 -1.1693 10.3026 3.5997 H 0 0 0 0 0 0 -2.5760 9.2883 3.5593 H 0 0 0 0 0 0 -2.7740 7.7431 1.5004 H 0 0 0 0 0 0 -2.8635 4.4509 -1.1945 H 0 0 0 0 0 0 -0.2170 4.2787 0.3912 H 0 0 0 0 0 0 -1.7565 2.4019 -1.4318 H 0 0 0 0 0 0 1.4487 2.9844 0.6019 H 0 0 0 0 0 0 3.1582 1.2513 0.9384 H 0 0 0 0 0 0 2.8473 -1.0296 -0.0136 H 0 0 0 0 0 0 0.7877 -1.5571 -1.3123 H 0 0 0 0 0 0 -0.9442 0.1783 -1.6548 H 0 0 0 0 0 0 -3.2448 7.9653 -0.2807 H 0 0 0 0 0 0 -5.1693 8.8800 0.5778 H 0 0 0 0 0 0 -6.7728 10.6598 -0.0001 H 0 0 0 0 0 0 -8.1550 10.4799 -2.0726 H 0 0 0 0 0 0 -6.2734 6.7212 -2.9965 H 0 0 0 0 0 0 -1.5540 11.1536 1.1068 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 56 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 16 2 0 0 0 15 25 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 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03858657 > 8_R_12_10_7_9 > -48.5134 > 0.000109905 > 1 > 8_R_12_10_7_9 $$$$ ZINC03858678 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.3143 0.5718 1.2449 C 0 0 0 0 0 0 -4.4478 1.8359 0.6145 O 0 0 0 0 0 0 -3.3068 2.5232 0.2572 C 0 0 0 0 0 0 -2.0045 1.9670 0.3204 C 0 0 0 0 0 0 -0.8722 2.7081 -0.0796 C 0 0 0 0 0 0 -1.0536 4.0237 -0.5588 C 0 0 0 0 0 0 -2.3388 4.5903 -0.6260 C 0 0 0 0 0 0 -3.4642 3.8483 -0.2120 C 0 0 0 0 0 0 -4.7087 4.4192 -0.2855 O 0 0 0 0 0 0 -5.2204 4.8332 0.9767 C 0 0 0 0 0 0 -6.5753 5.5069 0.8726 C 0 0 0 0 0 0 -7.0073 6.0924 -0.3366 C 0 0 0 0 0 0 -8.2616 6.7307 -0.4030 C 0 0 0 0 0 0 -9.0833 6.7908 0.7408 C 0 0 0 0 0 0 -8.6593 6.2169 1.9594 C 0 0 0 0 0 0 -7.4015 5.5783 2.0139 C 0 0 0 0 0 0 -9.5313 6.2851 3.1842 C 0 0 0 0 0 0 -9.1151 5.7677 4.2456 O 0 0 0 0 0 0 -2.5148 6.2054 -1.2118 Cl 0 0 0 0 0 0 0.4506 2.0590 -0.0190 C 0 0 0 0 0 0 1.5282 2.2963 -0.7956 C 0 0 0 0 0 0 2.8102 1.6530 -0.6460 C 0 0 0 0 0 0 3.1564 0.8103 0.1834 O 0 0 0 0 0 0 3.5639 2.1800 -1.6260 N 0 0 0 0 0 0 2.8634 3.0383 -2.3915 C 0 0 0 0 0 0 3.2596 3.6350 -3.3889 O 0 0 0 0 0 0 1.6387 3.1315 -1.8815 N 0 0 0 0 0 0 4.9077 1.7057 -1.9610 C 0 0 0 0 0 0 4.8856 0.4815 -2.8608 C 0 0 0 0 0 0 4.8861 -0.8120 -2.2985 C 0 0 0 0 0 0 4.8448 -1.9456 -3.1332 C 0 0 0 0 0 0 4.7995 -1.7895 -4.5323 C 0 0 0 0 0 0 4.7925 -0.4989 -5.0962 C 0 0 0 0 0 0 4.8337 0.6350 -4.2619 C 0 0 0 0 0 0 -5.3014 0.2122 1.5358 H 0 0 0 0 0 0 -3.8809 -0.1662 0.5690 H 0 0 0 0 0 0 -3.7083 0.6378 2.1496 H 0 0 0 0 0 0 -1.8564 0.9554 0.6659 H 0 0 0 0 0 0 -0.2136 4.6313 -0.8560 H 0 0 0 0 0 0 -5.3116 3.9811 1.6513 H 0 0 0 0 0 0 -4.5287 5.5376 1.4413 H 0 0 0 0 0 0 -6.3782 6.0528 -1.2131 H 0 0 0 0 0 0 -8.5966 7.1767 -1.3268 H 0 0 0 0 0 0 -10.0468 7.2792 0.7009 H 0 0 0 0 0 0 -7.0823 5.1438 2.9506 H 0 0 0 0 0 0 0.5722 1.3438 0.7847 H 0 0 0 0 0 0 0.8778 3.6656 -2.2688 H 0 0 0 0 0 0 5.4750 2.5008 -2.4485 H 0 0 0 0 0 0 5.4566 1.4732 -1.0468 H 0 0 0 0 0 0 4.9100 -0.9372 -1.2248 H 0 0 0 0 0 0 4.8441 -2.9347 -2.6988 H 0 0 0 0 0 0 4.7659 -2.6590 -5.1723 H 0 0 0 0 0 0 4.7521 -0.3771 -6.1689 H 0 0 0 0 0 0 4.8192 1.6237 -4.6996 H 0 0 0 0 0 0 -10.6412 6.8576 3.1016 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 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 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 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 27 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 28 1 0 0 0 25 26 2 0 0 0 25 27 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03858678 > 23.0867 > 8.59709e-05 > 1 $$$$ ZINC03858736 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.1487 1.8416 -1.1838 C 0 0 0 0 0 0 -5.8042 2.2838 -1.2293 O 0 0 0 0 0 0 -5.0040 2.0675 -0.1699 C 0 0 0 0 0 0 -5.3464 1.4134 0.8165 O 0 0 0 0 0 0 -3.6473 2.6631 -0.3367 C 0 0 0 0 0 0 -2.6440 2.2030 0.4470 C 0 0 0 0 0 0 -1.2407 2.6558 0.4823 C 0 0 0 0 0 0 -0.2231 1.6921 0.6333 C 0 0 0 0 0 0 1.1320 2.0739 0.6473 C 0 0 0 0 0 0 1.4983 3.4318 0.5116 C 0 0 0 0 0 0 0.4803 4.3963 0.3690 C 0 0 0 0 0 0 -0.8747 4.0143 0.3535 C 0 0 0 0 0 0 2.9037 3.8789 0.4954 C 0 0 0 0 0 0 3.9637 3.2706 -0.0867 C 0 0 0 0 0 0 5.3075 3.9001 0.0594 C 0 0 0 0 0 0 5.5738 4.7534 0.9073 O 0 0 0 0 0 0 6.1898 3.4691 -0.8600 O 0 0 0 0 0 0 7.5300 3.9228 -0.8002 C 0 0 0 0 0 0 3.7870 2.1060 -0.8475 N 0 0 0 0 0 0 4.4852 0.9648 -0.7322 C 0 0 0 0 0 0 5.3660 0.7707 0.1041 O 0 0 0 0 0 0 4.0208 -0.1433 -1.6328 C 0 0 0 0 0 0 3.5731 0.1230 -2.9490 C 0 0 0 0 0 0 3.1470 -0.9304 -3.7823 C 0 0 0 0 0 0 3.1733 -2.2569 -3.3115 C 0 0 0 0 0 0 3.6339 -2.5319 -2.0100 C 0 0 0 0 0 0 4.0608 -1.4793 -1.1768 C 0 0 0 0 0 0 -3.3986 3.6394 -1.3120 N 0 0 0 0 0 0 -4.0937 4.7726 -1.5012 C 0 0 0 0 0 0 -5.0384 5.1333 -0.8010 O 0 0 0 0 0 0 -3.5472 5.6663 -2.5770 C 0 0 0 0 0 0 -2.9955 5.1285 -3.7644 C 0 0 0 0 0 0 -2.4932 5.9829 -4.7661 C 0 0 0 0 0 0 -2.5462 7.3792 -4.5939 C 0 0 0 0 0 0 -3.1096 7.9222 -3.4237 C 0 0 0 0 0 0 -3.6127 7.0686 -2.4224 C 0 0 0 0 0 0 -7.1989 0.7588 -1.0628 H 0 0 0 0 0 0 -7.6816 2.3101 -0.3552 H 0 0 0 0 0 0 -7.6586 2.1066 -2.1097 H 0 0 0 0 0 0 -2.8737 1.4254 1.1644 H 0 0 0 0 0 0 -0.4785 0.6475 0.7429 H 0 0 0 0 0 0 1.8845 1.3125 0.7914 H 0 0 0 0 0 0 0.7351 5.4424 0.2729 H 0 0 0 0 0 0 -1.6297 4.7823 0.2691 H 0 0 0 0 0 0 3.0807 4.7940 1.0461 H 0 0 0 0 0 0 7.5796 5.0068 -0.9102 H 0 0 0 0 0 0 7.9890 3.6474 0.1503 H 0 0 0 0 0 0 8.1117 3.4702 -1.6029 H 0 0 0 0 0 0 2.9722 2.0754 -1.4361 H 0 0 0 0 0 0 3.5665 1.1315 -3.3367 H 0 0 0 0 0 0 2.8076 -0.7230 -4.7871 H 0 0 0 0 0 0 2.8502 -3.0653 -3.9517 H 0 0 0 0 0 0 3.6655 -3.5507 -1.6510 H 0 0 0 0 0 0 4.4215 -1.6971 -0.1805 H 0 0 0 0 0 0 -2.5380 3.5507 -1.8247 H 0 0 0 0 0 0 -2.9660 4.0605 -3.9255 H 0 0 0 0 0 0 -2.0744 5.5683 -5.6719 H 0 0 0 0 0 0 -2.1647 8.0347 -5.3636 H 0 0 0 0 0 0 -3.1615 8.9939 -3.2949 H 0 0 0 0 0 0 -4.0519 7.4913 -1.5288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 28 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 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 19 1 0 0 0 15 16 2 0 0 0 15 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03858736 > -6.8103 > 5.32154e-05 > 1 $$$$ ZINC03858737 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.2747 0.6974 1.8503 C 0 0 0 0 0 0 -3.3867 0.8837 0.7636 O 0 0 0 0 0 0 -2.0915 0.5673 0.9141 C 0 0 0 0 0 0 -1.6221 0.0812 1.9443 O 0 0 0 0 0 0 -1.2622 0.8600 -0.2905 C 0 0 0 0 0 0 -1.7075 0.7886 -1.5695 C 0 0 0 0 0 0 -3.0043 0.3314 -2.1012 C 0 0 0 0 0 0 -3.6164 -0.8626 -1.6610 C 0 0 0 0 0 0 -4.8566 -1.2676 -2.1902 C 0 0 0 0 0 0 -5.5077 -0.4913 -3.1704 C 0 0 0 0 0 0 -4.8863 0.6949 -3.6214 C 0 0 0 0 0 0 -3.6461 1.1000 -3.0926 C 0 0 0 0 0 0 -6.8239 -0.9358 -3.6653 C 0 0 0 0 0 0 -7.9055 -0.1717 -3.9451 C 0 0 0 0 0 0 -9.1296 -0.8449 -4.4659 C 0 0 0 0 0 0 -9.1326 -1.9781 -4.9497 O 0 0 0 0 0 0 -10.2401 -0.1013 -4.3142 O 0 0 0 0 0 0 -11.4697 -0.5786 -4.8295 C 0 0 0 0 0 0 -7.8822 1.2092 -3.7009 N 0 0 0 0 0 0 -8.2526 2.1778 -4.5540 C 0 0 0 0 0 0 -8.6394 1.9793 -5.7048 O 0 0 0 0 0 0 -8.0339 3.5741 -4.0461 C 0 0 0 0 0 0 -8.2263 3.8953 -2.6809 C 0 0 0 0 0 0 -8.0202 5.2120 -2.2237 C 0 0 0 0 0 0 -7.6309 6.2195 -3.1266 C 0 0 0 0 0 0 -7.4553 5.9125 -4.4891 C 0 0 0 0 0 0 -7.6612 4.5963 -4.9468 C 0 0 0 0 0 0 0.0764 1.2134 -0.0868 N 0 0 0 0 0 0 0.5158 2.1912 0.7231 C 0 0 0 0 0 0 -0.2175 2.9532 1.3518 O 0 0 0 0 0 0 2.0093 2.2846 0.8478 C 0 0 0 0 0 0 2.8548 2.0490 -0.2629 C 0 0 0 0 0 0 4.2535 2.1544 -0.1270 C 0 0 0 0 0 0 4.8173 2.5041 1.1147 C 0 0 0 0 0 0 3.9824 2.7568 2.2196 C 0 0 0 0 0 0 2.5841 2.6525 2.0840 C 0 0 0 0 0 0 -3.9649 1.2931 2.7101 H 0 0 0 0 0 0 -5.2802 1.0061 1.5653 H 0 0 0 0 0 0 -4.3103 -0.3514 2.1476 H 0 0 0 0 0 0 -1.0086 1.0630 -2.3461 H 0 0 0 0 0 0 -3.1376 -1.4762 -0.9117 H 0 0 0 0 0 0 -5.3114 -2.1798 -1.8312 H 0 0 0 0 0 0 -5.3432 1.2968 -4.3932 H 0 0 0 0 0 0 -3.1898 2.0116 -3.4514 H 0 0 0 0 0 0 -6.8936 -2.0023 -3.8377 H 0 0 0 0 0 0 -12.2601 0.1460 -4.6353 H 0 0 0 0 0 0 -11.4038 -0.7303 -5.9077 H 0 0 0 0 0 0 -11.7481 -1.5233 -4.3607 H 0 0 0 0 0 0 -7.4058 1.5069 -2.8662 H 0 0 0 0 0 0 -8.5449 3.1420 -1.9749 H 0 0 0 0 0 0 -8.1672 5.4525 -1.1804 H 0 0 0 0 0 0 -7.4754 7.2298 -2.7762 H 0 0 0 0 0 0 -7.1667 6.6869 -5.1854 H 0 0 0 0 0 0 -7.5315 4.3677 -5.9960 H 0 0 0 0 0 0 0.7728 0.6660 -0.5616 H 0 0 0 0 0 0 2.4427 1.8015 -1.2302 H 0 0 0 0 0 0 4.8958 1.9744 -0.9771 H 0 0 0 0 0 0 5.8897 2.5873 1.2185 H 0 0 0 0 0 0 4.4124 3.0345 3.1712 H 0 0 0 0 0 0 1.9458 2.8536 2.9339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 28 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 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 19 1 0 0 0 15 16 2 0 0 0 15 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03858737 > -1.48442 > 4.25048e-05 > 1 $$$$ ZINC03858738 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -11.4716 -0.5779 -4.8282 C 0 0 0 0 0 0 -10.2419 -0.1008 -4.3130 O 0 0 0 0 0 0 -9.1315 -0.8446 -4.4649 C 0 0 0 0 0 0 -9.1346 -1.9777 -4.9488 O 0 0 0 0 0 0 -7.9073 -0.1716 -3.9443 C 0 0 0 0 0 0 -6.8257 -0.9358 -3.6647 C 0 0 0 0 0 0 -5.5094 -0.4916 -3.1700 C 0 0 0 0 0 0 -4.8878 0.6946 -3.6212 C 0 0 0 0 0 0 -3.6475 1.0995 -3.0926 C 0 0 0 0 0 0 -3.0056 0.3309 -2.1013 C 0 0 0 0 0 0 -3.6178 -0.8630 -1.6609 C 0 0 0 0 0 0 -4.8582 -1.2679 -2.1898 C 0 0 0 0 0 0 -1.7087 0.7879 -1.5698 C 0 0 0 0 0 0 -1.2632 0.8594 -0.2909 C 0 0 0 0 0 0 -2.0923 0.5668 0.9138 C 0 0 0 0 0 0 -1.6228 0.0807 1.9440 O 0 0 0 0 0 0 -3.3874 0.8834 0.7635 O 0 0 0 0 0 0 -4.2753 0.6973 1.8505 C 0 0 0 0 0 0 0.0755 1.2126 -0.0874 N 0 0 0 0 0 0 0.5151 2.1903 0.7224 C 0 0 0 0 0 0 -0.2179 2.9525 1.3511 O 0 0 0 0 0 0 2.0087 2.2836 0.8468 C 0 0 0 0 0 0 2.8540 2.0479 -0.2641 C 0 0 0 0 0 0 4.2527 2.1530 -0.1284 C 0 0 0 0 0 0 4.8168 2.5027 1.1132 C 0 0 0 0 0 0 3.9821 2.7556 2.2182 C 0 0 0 0 0 0 2.5838 2.6515 2.0829 C 0 0 0 0 0 0 -7.8837 1.2093 -3.7001 N 0 0 0 0 0 0 -8.2541 2.1780 -4.5531 C 0 0 0 0 0 0 -8.6412 1.9795 -5.7039 O 0 0 0 0 0 0 -8.0351 3.5743 -4.0453 C 0 0 0 0 0 0 -8.2272 3.8954 -2.6800 C 0 0 0 0 0 0 -8.0208 5.2122 -2.2229 C 0 0 0 0 0 0 -7.6315 6.2195 -3.1259 C 0 0 0 0 0 0 -7.4562 5.9126 -4.4884 C 0 0 0 0 0 0 -7.6624 4.5963 -4.9461 C 0 0 0 0 0 0 -12.2619 0.1468 -4.6339 H 0 0 0 0 0 0 -11.4058 -0.7296 -5.9064 H 0 0 0 0 0 0 -11.7501 -1.5226 -4.3595 H 0 0 0 0 0 0 -6.8956 -2.0023 -3.8371 H 0 0 0 0 0 0 -5.3448 1.2965 -4.3929 H 0 0 0 0 0 0 -3.1911 2.0110 -3.4515 H 0 0 0 0 0 0 -3.1390 -1.4766 -0.9116 H 0 0 0 0 0 0 -5.3131 -2.1800 -1.8307 H 0 0 0 0 0 0 -1.0099 1.0622 -2.3466 H 0 0 0 0 0 0 -3.9653 1.2929 2.7102 H 0 0 0 0 0 0 -5.2808 1.0061 1.5656 H 0 0 0 0 0 0 -4.3110 -0.3515 2.1478 H 0 0 0 0 0 0 0.7717 0.6651 -0.5623 H 0 0 0 0 0 0 2.4417 1.8003 -1.2312 H 0 0 0 0 0 0 4.8949 1.9729 -0.9787 H 0 0 0 0 0 0 5.8892 2.5858 1.2168 H 0 0 0 0 0 0 4.4123 3.0332 3.1698 H 0 0 0 0 0 0 1.9456 2.8527 2.9328 H 0 0 0 0 0 0 -7.4071 1.5069 -2.8655 H 0 0 0 0 0 0 -8.5458 3.1422 -1.9739 H 0 0 0 0 0 0 -8.1676 5.4526 -1.1795 H 0 0 0 0 0 0 -7.4758 7.2299 -2.7755 H 0 0 0 0 0 0 -7.1676 6.6869 -5.1847 H 0 0 0 0 0 0 -7.5329 4.3677 -5.9953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 28 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 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 19 1 0 0 0 15 16 2 0 0 0 15 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03858738 > -1.48427 > 9.03148e-05 > 1 $$$$ ZINC03858796 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.7010 4.8843 2.6633 C 0 0 0 0 0 0 -6.4215 4.2089 2.2162 C 0 0 0 0 0 0 -6.4252 2.8428 1.8664 C 0 0 0 0 0 0 -5.2341 2.2157 1.4527 C 0 0 0 0 0 0 -4.0316 2.9495 1.3912 C 0 0 0 0 0 0 -4.0292 4.3161 1.7374 C 0 0 0 0 0 0 -5.2198 4.9435 2.1510 C 0 0 0 0 0 0 -2.7497 2.2807 0.9237 C 0 0 0 0 0 0 -2.5357 2.4252 -0.5177 N 0 0 0 0 0 0 -1.9224 3.4825 -1.0784 C 0 0 0 0 0 0 -1.3666 4.3974 -0.4721 O 0 0 0 0 0 0 -2.1029 3.2862 -2.5038 C 0 0 0 0 0 0 -1.6919 4.0555 -3.5366 C 0 0 0 0 0 0 -0.8356 5.2553 -3.5388 C 0 0 0 0 0 0 0.3270 5.3606 -2.7488 C 0 0 0 0 0 0 1.1220 6.5195 -2.7993 C 0 0 0 0 0 0 0.7712 7.5992 -3.6459 C 0 0 0 0 0 0 -0.3956 7.5068 -4.4376 C 0 0 0 0 0 0 -1.1870 6.3320 -4.3783 C 0 0 0 0 0 0 -0.6941 8.5888 -5.2408 O 0 0 0 0 0 0 -1.8762 8.5506 -6.0234 C 0 0 0 0 0 0 1.5096 8.7591 -3.7532 O 0 0 0 0 0 0 2.7312 8.8601 -3.0288 C 0 0 0 0 0 0 3.4689 10.1608 -3.2890 C 0 0 0 0 0 0 2.8568 11.2262 -3.9844 C 0 0 0 0 0 0 3.5640 12.4248 -4.2038 C 0 0 0 0 0 0 4.8831 12.5625 -3.7267 C 0 0 0 0 0 0 5.5062 11.5065 -3.0263 C 0 0 0 0 0 0 4.7880 10.3100 -2.8117 C 0 0 0 0 0 0 6.9142 11.6509 -2.5147 C 0 0 0 0 0 0 7.4294 10.6901 -1.8992 O 0 0 0 0 0 0 -2.8511 2.1411 -2.6353 N 0 0 0 0 0 0 -3.1183 1.6345 -1.4363 C 0 0 0 0 0 0 -3.7819 0.6207 -1.2340 O 0 0 0 0 0 0 -7.8006 4.8191 3.7469 H 0 0 0 0 0 0 -7.7034 5.9372 2.3800 H 0 0 0 0 0 0 -8.5714 4.4115 2.2077 H 0 0 0 0 0 0 -7.3400 2.2701 1.9111 H 0 0 0 0 0 0 -5.2468 1.1709 1.1757 H 0 0 0 0 0 0 -3.1134 4.8889 1.6814 H 0 0 0 0 0 0 -5.2037 5.9912 2.4151 H 0 0 0 0 0 0 -2.7753 1.2226 1.1897 H 0 0 0 0 0 0 -1.9047 2.6995 1.4735 H 0 0 0 0 0 0 -1.9627 3.7214 -4.5272 H 0 0 0 0 0 0 0.6316 4.5520 -2.1012 H 0 0 0 0 0 0 2.0021 6.5546 -2.1761 H 0 0 0 0 0 0 -2.0792 6.2388 -4.9764 H 0 0 0 0 0 0 -1.9685 9.4850 -6.5770 H 0 0 0 0 0 0 -1.8461 7.7385 -6.7508 H 0 0 0 0 0 0 -2.7647 8.4484 -5.3990 H 0 0 0 0 0 0 2.5362 8.7962 -1.9574 H 0 0 0 0 0 0 3.3947 8.0383 -3.3030 H 0 0 0 0 0 0 1.8462 11.1267 -4.3516 H 0 0 0 0 0 0 3.0994 13.2401 -4.7366 H 0 0 0 0 0 0 5.4344 13.4778 -3.8900 H 0 0 0 0 0 0 5.2705 9.5066 -2.2734 H 0 0 0 0 0 0 -3.1634 1.7620 -3.5135 H 0 0 0 0 0 0 7.5225 12.7250 -2.7217 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 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 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 2 0 0 0 12 32 1 0 0 0 13 14 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 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 22 1 0 0 0 18 19 1 0 0 0 18 20 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 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 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 M CHG 1 58 -1 M END > ZINC03858796 > 20.4348 > 8.6467e-05 > 1 $$$$ ZINC03858822 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.6740 -2.2940 -5.2628 C 0 0 0 0 0 0 -5.4973 -2.0422 -4.3188 C 0 0 0 0 0 0 -5.2872 -0.6409 -4.2358 O 0 0 0 0 0 0 -4.1967 -0.1800 -3.5266 C 0 0 0 0 0 0 -3.3787 -1.0090 -2.7194 C 0 0 0 0 0 0 -2.2653 -0.4824 -2.0316 C 0 0 0 0 0 0 -1.9897 0.8940 -2.1258 C 0 0 0 0 0 0 -2.7996 1.7298 -2.9157 C 0 0 0 0 0 0 -3.9071 1.1997 -3.6229 C 0 0 0 0 0 0 -4.7423 1.9560 -4.4182 O 0 0 0 0 0 0 -4.4755 3.3432 -4.5683 C 0 0 0 0 0 0 -5.4719 4.0403 -5.4916 C 0 0 0 0 0 0 -6.5022 3.2937 -6.1089 C 0 0 0 0 0 0 -7.4288 3.9198 -6.9642 C 0 0 0 0 0 0 -7.3356 5.3011 -7.2129 C 0 0 0 0 0 0 -6.3140 6.0550 -6.6050 C 0 0 0 0 0 0 -5.3815 5.4339 -5.7464 C 0 0 0 0 0 0 -4.3399 6.2519 -5.1388 C 0 0 0 0 0 0 -3.5121 6.8991 -4.6550 N 0 0 0 0 0 0 -1.4207 -1.3289 -1.1707 C 0 0 0 0 0 0 -0.7596 -2.4883 -1.4532 C 0 0 0 0 0 0 -0.0891 -3.1921 -0.3549 C 0 0 0 0 0 0 -0.1539 -2.8243 0.8826 N 0 0 0 0 0 0 0.6017 -4.3455 -0.7654 N 0 0 0 0 0 0 1.4451 -5.1276 0.0481 C 0 0 0 0 0 0 1.7910 -6.3034 -0.4842 C 0 0 0 0 0 0 1.2024 -6.5481 -2.1014 S 0 0 0 0 0 0 0.4534 -4.8943 -2.0406 C 0 0 0 0 0 0 -0.1383 -4.3011 -3.0272 N 0 0 0 0 0 0 -0.6667 -3.0216 -2.8424 C 0 0 0 0 0 0 -1.0315 -2.3892 -3.8314 O 0 0 0 0 0 0 1.9346 -4.7764 1.3969 C 0 0 0 0 0 0 2.8053 -3.6792 1.5710 C 0 0 0 0 0 0 3.2982 -3.3673 2.8533 C 0 0 0 0 0 0 2.9273 -4.1540 3.9615 C 0 0 0 0 0 0 2.0630 -5.2531 3.7887 C 0 0 0 0 0 0 1.5687 -5.5668 2.5073 C 0 0 0 0 0 0 -6.8763 -3.3605 -5.3600 H 0 0 0 0 0 0 -7.5791 -1.8112 -4.8940 H 0 0 0 0 0 0 -6.4651 -1.8989 -6.2572 H 0 0 0 0 0 0 -4.6057 -2.5416 -4.7021 H 0 0 0 0 0 0 -5.7242 -2.4513 -3.3333 H 0 0 0 0 0 0 -3.5854 -2.0627 -2.6176 H 0 0 0 0 0 0 -1.1487 1.3168 -1.5954 H 0 0 0 0 0 0 -2.5466 2.7774 -2.9624 H 0 0 0 0 0 0 -4.5154 3.8263 -3.5905 H 0 0 0 0 0 0 -3.4736 3.4786 -4.9795 H 0 0 0 0 0 0 -6.5893 2.2308 -5.9303 H 0 0 0 0 0 0 -8.2111 3.3368 -7.4292 H 0 0 0 0 0 0 -8.0468 5.7815 -7.8697 H 0 0 0 0 0 0 -6.2475 7.1163 -6.8007 H 0 0 0 0 0 0 -1.4334 -0.9681 -0.1549 H 0 0 0 0 0 0 -0.7074 -1.9891 0.9907 H 0 0 0 0 0 0 2.4201 -7.0457 -0.0155 H 0 0 0 0 0 0 3.0867 -3.0721 0.7233 H 0 0 0 0 0 0 3.9577 -2.5223 2.9866 H 0 0 0 0 0 0 3.3031 -3.9120 4.9452 H 0 0 0 0 0 0 1.7763 -5.8535 4.6397 H 0 0 0 0 0 0 0.9027 -6.4077 2.3796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 53 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 32 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 29 30 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03858822 > 70.0574 > 7.72801e-05 > 1 $$$$ ZINC03858861 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 11.7066 7.1020 -12.1946 C 0 0 0 0 0 0 10.6932 6.1974 -11.4914 C 0 0 0 0 0 0 10.3190 6.8131 -10.2680 O 0 0 0 0 0 0 9.3896 6.1771 -9.4740 C 0 0 0 0 0 0 9.0117 6.8334 -8.2862 C 0 0 0 0 0 0 8.0667 6.2619 -7.4133 C 0 0 0 0 0 0 7.4815 5.0144 -7.7202 C 0 0 0 0 0 0 7.8606 4.3462 -8.9052 C 0 0 0 0 0 0 8.8041 4.9227 -9.7771 C 0 0 0 0 0 0 6.5304 4.4308 -6.8338 N 0 0 0 0 0 0 6.8716 3.9796 -5.6082 C 0 0 0 0 0 0 7.9956 4.0265 -5.1082 O 0 0 0 0 0 0 5.6359 3.4615 -5.0588 C 0 0 0 0 0 0 5.3932 2.8923 -3.8573 C 0 0 0 0 0 0 6.3210 2.5291 -2.7669 C 0 0 0 0 0 0 7.5855 1.9500 -3.0166 C 0 0 0 0 0 0 8.4482 1.6226 -1.9551 C 0 0 0 0 0 0 8.0507 1.8672 -0.6295 C 0 0 0 0 0 0 6.7893 2.4327 -0.3673 C 0 0 0 0 0 0 5.9131 2.7636 -1.4314 C 0 0 0 0 0 0 4.6625 3.3144 -1.2456 O 0 0 0 0 0 0 4.1606 3.4533 0.0777 C 0 0 0 0 0 0 2.7380 3.9787 0.0886 C 0 0 0 0 0 0 2.3032 4.8849 -0.9016 C 0 0 0 0 0 0 0.9829 5.3778 -0.8799 C 0 0 0 0 0 0 0.0833 4.9781 0.1325 C 0 0 0 0 0 0 0.5277 4.0796 1.1269 C 0 0 0 0 0 0 1.8470 3.5843 1.1087 C 0 0 0 0 0 0 -1.3277 5.5026 0.1529 C 0 0 0 0 0 0 -1.6868 6.2938 -0.7478 O 0 0 0 0 0 0 4.6819 3.7002 -6.0157 N 0 0 0 0 0 0 5.2025 4.2802 -7.1086 C 0 0 0 0 0 0 4.3267 4.6926 -8.4639 S 0 0 0 0 0 0 11.2758 8.0822 -12.3994 H 0 0 0 0 0 0 12.5925 7.2479 -11.5764 H 0 0 0 0 0 0 12.0249 6.6694 -13.1430 H 0 0 0 0 0 0 11.1415 5.2203 -11.3043 H 0 0 0 0 0 0 9.8199 6.0581 -12.1307 H 0 0 0 0 0 0 9.4530 7.7885 -8.0429 H 0 0 0 0 0 0 7.7963 6.7850 -6.5075 H 0 0 0 0 0 0 7.4221 3.3911 -9.1552 H 0 0 0 0 0 0 9.0596 4.3806 -10.6738 H 0 0 0 0 0 0 4.3708 2.6041 -3.6571 H 0 0 0 0 0 0 7.9050 1.7436 -4.0267 H 0 0 0 0 0 0 9.4148 1.1862 -2.1606 H 0 0 0 0 0 0 8.7121 1.6205 0.1881 H 0 0 0 0 0 0 6.5172 2.6067 0.6621 H 0 0 0 0 0 0 4.7812 4.1493 0.6437 H 0 0 0 0 0 0 4.1812 2.4877 0.5856 H 0 0 0 0 0 0 2.9772 5.2044 -1.6819 H 0 0 0 0 0 0 0.6421 6.0692 -1.6378 H 0 0 0 0 0 0 -0.1618 3.7778 1.9028 H 0 0 0 0 0 0 2.1642 2.8996 1.8802 H 0 0 0 0 0 0 3.7013 3.4899 -5.9065 H 0 0 0 0 0 0 -2.0933 5.1280 1.0695 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 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 31 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 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 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 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 2 0 0 0 29 55 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 M CHG 1 55 -1 M END > ZINC03858861 > 43.5118 > 6.21492e-05 > 1 $$$$ ZINC03859125 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.7803 0.9483 -1.1507 C 0 0 0 0 0 0 -2.3746 0.7323 0.3083 C 0 0 0 0 0 0 -1.2182 -0.0914 0.3328 O 0 0 0 0 0 0 -0.6741 -0.4182 1.5557 C 0 0 0 0 0 0 -1.1899 0.0116 2.8023 C 0 0 0 0 0 0 -0.5641 -0.3749 4.0035 C 0 0 0 0 0 0 0.5827 -1.1955 3.9928 C 0 0 0 0 0 0 1.0959 -1.6214 2.7478 C 0 0 0 0 0 0 0.4711 -1.2367 1.5462 C 0 0 0 0 0 0 1.2047 -1.5412 5.2839 C 0 0 0 0 0 0 2.5056 -1.7825 5.5581 C 0 0 0 0 0 0 2.9799 -2.1429 6.8849 C 0 0 0 0 0 0 2.2458 -2.2584 7.8696 O 0 0 0 0 0 0 4.3242 -2.3429 6.9205 N 0 0 0 0 0 0 5.0389 -2.2431 5.7078 C 0 0 0 0 0 0 6.3556 -2.5404 5.4813 C 0 0 0 0 0 0 7.2266 -3.0818 6.4805 C 0 0 0 0 0 0 8.0152 -3.5080 7.2149 N 0 0 0 0 0 0 6.9833 -2.4056 4.1580 C 0 0 0 0 0 0 6.3937 -2.4310 3.0788 O 0 0 0 0 0 0 8.3199 -2.2616 4.1956 N 0 0 0 0 0 0 9.1881 -2.0792 3.0386 C 0 0 2 0 0 0 8.6696 -1.4474 2.3135 H 0 0 0 0 0 0 9.4993 -3.4288 2.3725 C 0 0 0 0 0 0 10.4696 -1.3698 3.4497 C 0 0 0 0 0 0 11.2047 -1.8045 4.5765 C 0 0 0 0 0 0 12.3884 -1.1398 4.9514 C 0 0 0 0 0 0 12.8465 -0.0396 4.2020 C 0 0 0 0 0 0 12.1223 0.3938 3.0751 C 0 0 0 0 0 0 10.9384 -0.2704 2.6992 C 0 0 0 0 0 0 3.8980 -1.6513 4.5072 S 0 0 0 0 0 0 4.9829 -2.5110 8.1705 C 0 0 0 0 0 0 4.8559 -3.7205 8.8899 C 0 0 0 0 0 0 5.5136 -3.8775 10.1250 C 0 0 0 0 0 0 6.2950 -2.8286 10.6470 C 0 0 0 0 0 0 6.4169 -1.6185 9.9370 C 0 0 0 0 0 0 5.7614 -1.4571 8.7012 C 0 0 0 0 0 0 -1.9793 1.4323 -1.7099 H 0 0 0 0 0 0 -3.0022 -0.0014 -1.6377 H 0 0 0 0 0 0 -3.6674 1.5776 -1.2209 H 0 0 0 0 0 0 -2.1665 1.6951 0.7775 H 0 0 0 0 0 0 -3.1933 0.2559 0.8499 H 0 0 0 0 0 0 -2.0641 0.6406 2.8659 H 0 0 0 0 0 0 -0.9714 -0.0294 4.9427 H 0 0 0 0 0 0 1.9593 -2.2655 2.6929 H 0 0 0 0 0 0 0.8732 -1.5756 0.6028 H 0 0 0 0 0 0 0.5004 -1.6580 6.0972 H 0 0 0 0 0 0 8.7882 -2.2264 5.0895 H 0 0 0 0 0 0 10.0149 -4.1055 3.0543 H 0 0 0 0 0 0 8.5881 -3.9237 2.0346 H 0 0 0 0 0 0 10.1370 -3.2907 1.4989 H 0 0 0 0 0 0 10.8731 -2.6557 5.1541 H 0 0 0 0 0 0 12.9476 -1.4768 5.8126 H 0 0 0 0 0 0 13.7554 0.4694 4.4892 H 0 0 0 0 0 0 12.4757 1.2361 2.4978 H 0 0 0 0 0 0 10.3914 0.0707 1.8318 H 0 0 0 0 0 0 4.2531 -4.5287 8.5006 H 0 0 0 0 0 0 5.4186 -4.8037 10.6733 H 0 0 0 0 0 0 6.8006 -2.9526 11.5938 H 0 0 0 0 0 0 7.0151 -0.8150 10.3419 H 0 0 0 0 0 0 5.8569 -0.5228 8.1668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 31 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 32 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 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 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 49 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 29 55 1 0 0 0 30 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03859125 > 22_R_21_25_24_23 > 42.5151 > 7.83954e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC03859143 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -1.1029 14.3249 0.9743 C 0 0 0 0 0 0 -0.1514 13.1332 1.0911 C 0 0 0 0 0 0 -0.7651 12.0125 0.4737 O 0 0 0 0 0 0 -0.0921 10.8079 0.4679 C 0 0 0 0 0 0 1.1965 10.6247 1.0267 C 0 0 0 0 0 0 1.8212 9.3650 0.9876 C 0 0 0 0 0 0 1.1797 8.2648 0.3882 C 0 0 0 0 0 0 -0.0985 8.4500 -0.1792 C 0 0 0 0 0 0 -0.7472 9.7088 -0.1322 C 0 0 0 0 0 0 -2.0024 9.9333 -0.6585 O 0 0 0 0 0 0 -2.8099 8.8055 -0.9602 C 0 0 0 0 0 0 1.8820 6.9685 0.3637 C 0 0 0 0 0 0 1.4232 5.7135 0.5728 C 0 0 0 0 0 0 0.0994 5.2886 1.0261 C 0 0 0 0 0 0 -0.8130 6.0513 1.3465 O 0 0 0 0 0 0 -0.0241 3.9317 1.0659 N 0 0 0 0 0 0 1.0925 3.1755 0.6363 C 0 0 0 0 0 0 1.2531 1.8391 0.4085 C 0 0 0 0 0 0 2.5397 1.3170 0.0708 C 0 0 0 0 0 0 3.6012 0.9633 -0.2313 N 0 0 0 0 0 0 0.2270 0.8075 0.4492 C 0 0 0 0 0 0 0.3154 -0.2360 1.0897 O 0 0 0 0 0 0 -0.8413 1.0825 -0.3134 N 0 0 0 0 0 0 -2.0200 0.2267 -0.3738 C 0 0 0 0 0 0 -3.0861 0.8184 -1.3058 C 0 0 0 0 0 0 -4.3409 -0.0311 -1.3435 C 0 0 0 0 0 0 -4.5558 -0.9382 -2.4026 C 0 0 0 0 0 0 -5.7219 -1.7276 -2.4310 C 0 0 0 0 0 0 -6.6759 -1.6141 -1.4013 C 0 0 0 0 0 0 -6.4632 -0.7114 -0.3417 C 0 0 0 0 0 0 -5.2977 0.0787 -0.3124 C 0 0 0 0 0 0 2.4191 4.2905 0.4089 S 0 0 0 0 0 0 -1.1614 3.3367 1.7000 C 0 0 0 0 0 0 -2.4678 3.5707 1.2067 C 0 0 0 0 0 0 -3.5817 2.9755 1.8292 C 0 0 0 0 0 0 -3.4012 2.1416 2.9485 C 0 0 0 0 0 0 -2.1075 1.9148 3.4547 C 0 0 0 0 0 0 -0.9925 2.5163 2.8401 C 0 0 0 0 0 0 -2.0526 14.1133 1.4660 H 0 0 0 0 0 0 -0.6753 15.2148 1.4358 H 0 0 0 0 0 0 -1.3119 14.5543 -0.0708 H 0 0 0 0 0 0 0.0494 12.9263 2.1435 H 0 0 0 0 0 0 0.7936 13.3691 0.5996 H 0 0 0 0 0 0 1.7283 11.4369 1.4964 H 0 0 0 0 0 0 2.8018 9.2481 1.4256 H 0 0 0 0 0 0 -0.5736 7.6100 -0.6584 H 0 0 0 0 0 0 -2.4273 8.2647 -1.8263 H 0 0 0 0 0 0 -2.8827 8.1241 -0.1108 H 0 0 0 0 0 0 -3.8184 9.1409 -1.2013 H 0 0 0 0 0 0 2.9154 7.0471 0.0581 H 0 0 0 0 0 0 -0.8636 1.9485 -0.8263 H 0 0 0 0 0 0 -1.7333 -0.7704 -0.7137 H 0 0 0 0 0 0 -2.4263 0.1121 0.6334 H 0 0 0 0 0 0 -3.3610 1.8222 -0.9809 H 0 0 0 0 0 0 -2.6900 0.9185 -2.3172 H 0 0 0 0 0 0 -3.8289 -1.0360 -3.1961 H 0 0 0 0 0 0 -5.8842 -2.4223 -3.2425 H 0 0 0 0 0 0 -7.5695 -2.2211 -1.4232 H 0 0 0 0 0 0 -7.1936 -0.6267 0.4499 H 0 0 0 0 0 0 -5.1398 0.7648 0.5072 H 0 0 0 0 0 0 -2.6236 4.2157 0.3537 H 0 0 0 0 0 0 -4.5763 3.1625 1.4504 H 0 0 0 0 0 0 -4.2554 1.6828 3.4258 H 0 0 0 0 0 0 -1.9693 1.2787 4.3175 H 0 0 0 0 0 0 -0.0067 2.3324 3.2436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 32 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 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03859143 > 60.464 > 6.09458e-05 > 1 $$$$ ZINC03859144 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 4.5173 0.7800 -1.5885 C 0 0 0 0 0 0 3.0026 0.9637 -1.6949 C 0 0 0 0 0 0 2.6266 2.0474 -0.8593 O 0 0 0 0 0 0 1.2926 2.3905 -0.7784 C 0 0 0 0 0 0 0.2686 1.7393 -1.5080 C 0 0 0 0 0 0 -1.0725 2.1413 -1.3764 C 0 0 0 0 0 0 -1.4221 3.2034 -0.5170 C 0 0 0 0 0 0 -0.4013 3.8509 0.2088 C 0 0 0 0 0 0 0.9548 3.4560 0.0862 C 0 0 0 0 0 0 1.9904 4.0560 0.7734 O 0 0 0 0 0 0 1.6903 5.1251 1.6571 C 0 0 0 0 0 0 -2.8125 3.6518 -0.3166 C 0 0 0 0 0 0 -3.9509 2.9264 -0.3772 C 0 0 0 0 0 0 -5.2704 3.5093 -0.1803 C 0 0 0 0 0 0 -5.4587 4.7068 0.0470 O 0 0 0 0 0 0 -6.2722 2.5930 -0.2931 N 0 0 0 0 0 0 -5.8929 1.2764 -0.6504 C 0 0 0 0 0 0 -6.6298 0.1795 -0.9928 C 0 0 0 0 0 0 -5.9867 -1.0763 -1.2199 C 0 0 0 0 0 0 -5.4015 -2.0551 -1.4259 N 0 0 0 0 0 0 -8.0704 0.1110 -1.1887 C 0 0 0 0 0 0 -8.8065 -0.7121 -0.6525 O 0 0 0 0 0 0 -8.5397 1.0274 -2.0481 N 0 0 0 0 0 0 -9.9576 1.1905 -2.3448 C 0 0 0 0 0 0 -10.1870 2.3368 -3.3392 C 0 0 0 0 0 0 -11.6599 2.5555 -3.6222 C 0 0 0 0 0 0 -12.2495 2.0170 -4.7855 C 0 0 0 0 0 0 -13.6194 2.2201 -5.0420 C 0 0 0 0 0 0 -14.4045 2.9603 -4.1370 C 0 0 0 0 0 0 -13.8194 3.4970 -2.9740 C 0 0 0 0 0 0 -12.4497 3.2949 -2.7166 C 0 0 0 0 0 0 -4.1461 1.2018 -0.5933 S 0 0 0 0 0 0 -7.5982 2.9309 0.1260 C 0 0 0 0 0 0 -8.3089 3.9824 -0.5018 C 0 0 0 0 0 0 -9.6168 4.3033 -0.0908 C 0 0 0 0 0 0 -10.2264 3.5777 0.9497 C 0 0 0 0 0 0 -9.5223 2.5404 1.5896 C 0 0 0 0 0 0 -8.2108 2.2233 1.1869 C 0 0 0 0 0 0 5.0415 1.6821 -1.9047 H 0 0 0 0 0 0 4.8114 0.5658 -0.5608 H 0 0 0 0 0 0 4.8572 -0.0444 -2.2150 H 0 0 0 0 0 0 2.4995 0.0476 -1.3815 H 0 0 0 0 0 0 2.7304 1.1693 -2.7313 H 0 0 0 0 0 0 0.4864 0.9256 -2.1817 H 0 0 0 0 0 0 -1.8205 1.6332 -1.9643 H 0 0 0 0 0 0 -0.6832 4.6564 0.8685 H 0 0 0 0 0 0 2.6131 5.4808 2.1152 H 0 0 0 0 0 0 1.2403 5.9660 1.1278 H 0 0 0 0 0 0 1.0266 4.8038 2.4609 H 0 0 0 0 0 0 -2.9140 4.7155 -0.1444 H 0 0 0 0 0 0 -7.8950 1.6768 -2.4681 H 0 0 0 0 0 0 -10.3589 0.2577 -2.7458 H 0 0 0 0 0 0 -10.4934 1.3904 -1.4144 H 0 0 0 0 0 0 -9.7703 3.2666 -2.9509 H 0 0 0 0 0 0 -9.6676 2.1332 -4.2765 H 0 0 0 0 0 0 -11.6573 1.4446 -5.4851 H 0 0 0 0 0 0 -14.0692 1.8062 -5.9330 H 0 0 0 0 0 0 -15.4556 3.1143 -4.3339 H 0 0 0 0 0 0 -14.4225 4.0622 -2.2782 H 0 0 0 0 0 0 -12.0100 3.7055 -1.8192 H 0 0 0 0 0 0 -7.8517 4.5542 -1.2970 H 0 0 0 0 0 0 -10.1515 5.1098 -0.5719 H 0 0 0 0 0 0 -11.2311 3.8219 1.2643 H 0 0 0 0 0 0 -9.9885 1.9862 2.3918 H 0 0 0 0 0 0 -7.6849 1.4241 1.6903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 32 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 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03859144 > 56.3835 > 0.000130244 > 1 $$$$ ZINC03859145 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.4313 5.3466 -4.1126 C 0 0 0 0 0 0 2.4269 4.8126 -3.0901 C 0 0 0 0 0 0 1.9355 3.5667 -3.5591 O 0 0 0 0 0 0 1.0182 2.8832 -2.7874 C 0 0 0 0 0 0 0.5137 3.3654 -1.5547 C 0 0 0 0 0 0 -0.4182 2.6114 -0.8187 C 0 0 0 0 0 0 -0.8708 1.3668 -1.2958 C 0 0 0 0 0 0 -0.3776 0.8923 -2.5293 C 0 0 0 0 0 0 0.5746 1.6324 -3.2731 C 0 0 0 0 0 0 1.0972 1.2004 -4.4744 O 0 0 0 0 0 0 0.9411 -0.1694 -4.8135 C 0 0 0 0 0 0 -1.8555 0.6206 -0.4911 C 0 0 0 0 0 0 -1.9509 -0.7003 -0.2171 C 0 0 0 0 0 0 -1.0086 -1.7704 -0.5362 C 0 0 0 0 0 0 0.0867 -1.6132 -1.0776 O 0 0 0 0 0 0 -1.4687 -2.9916 -0.1509 N 0 0 0 0 0 0 -2.7429 -3.0588 0.4506 C 0 0 0 0 0 0 -3.4714 -4.1787 0.7488 C 0 0 0 0 0 0 -3.0526 -5.5010 0.3950 C 0 0 0 0 0 0 -2.8362 -6.6008 0.1012 N 0 0 0 0 0 0 -4.7803 -4.1197 1.4197 C 0 0 0 0 0 0 -5.1928 -3.1827 2.1006 O 0 0 0 0 0 0 -5.5428 -5.2165 1.2621 N 0 0 0 0 0 0 -6.8664 -5.3744 1.8544 C 0 0 0 0 0 0 -7.4658 -6.7434 1.5029 C 0 0 0 0 0 0 -8.8430 -6.9309 2.1085 C 0 0 0 0 0 0 -8.9813 -7.5000 3.3922 C 0 0 0 0 0 0 -10.2606 -7.6691 3.9565 C 0 0 0 0 0 0 -11.4055 -7.2697 3.2405 C 0 0 0 0 0 0 -11.2709 -6.7004 1.9596 C 0 0 0 0 0 0 -9.9921 -6.5307 1.3941 C 0 0 0 0 0 0 -3.2635 -1.3986 0.6964 S 0 0 0 0 0 0 -0.6119 -4.1283 -0.2126 C 0 0 0 0 0 0 -0.1193 -4.7024 0.9820 C 0 0 0 0 0 0 0.7245 -5.8284 0.9282 C 0 0 0 0 0 0 1.0824 -6.3824 -0.3159 C 0 0 0 0 0 0 0.6012 -5.8087 -1.5084 C 0 0 0 0 0 0 -0.2429 -4.6826 -1.4594 C 0 0 0 0 0 0 4.2620 4.6522 -4.2400 H 0 0 0 0 0 0 2.9591 5.4844 -5.0855 H 0 0 0 0 0 0 3.8395 6.3064 -3.7968 H 0 0 0 0 0 0 1.6091 5.5251 -2.9729 H 0 0 0 0 0 0 2.9182 4.6893 -2.1237 H 0 0 0 0 0 0 0.8293 4.3129 -1.1478 H 0 0 0 0 0 0 -0.7844 2.9964 0.1220 H 0 0 0 0 0 0 -0.7468 -0.0492 -2.9013 H 0 0 0 0 0 0 1.5479 -0.3932 -5.6907 H 0 0 0 0 0 0 1.2737 -0.8244 -4.0062 H 0 0 0 0 0 0 -0.0950 -0.4003 -5.0628 H 0 0 0 0 0 0 -2.6663 1.2350 -0.1271 H 0 0 0 0 0 0 -5.1913 -5.9939 0.7196 H 0 0 0 0 0 0 -6.7948 -5.2645 2.9383 H 0 0 0 0 0 0 -7.5204 -4.5756 1.4992 H 0 0 0 0 0 0 -7.5384 -6.8590 0.4205 H 0 0 0 0 0 0 -6.8137 -7.5441 1.8551 H 0 0 0 0 0 0 -8.1087 -7.8077 3.9505 H 0 0 0 0 0 0 -10.3638 -8.1050 4.9398 H 0 0 0 0 0 0 -12.3867 -7.3994 3.6740 H 0 0 0 0 0 0 -12.1493 -6.3930 1.4107 H 0 0 0 0 0 0 -9.8992 -6.0909 0.4115 H 0 0 0 0 0 0 -0.3826 -4.2812 1.9418 H 0 0 0 0 0 0 1.0988 -6.2687 1.8412 H 0 0 0 0 0 0 1.7287 -7.2475 -0.3560 H 0 0 0 0 0 0 0.8810 -6.2328 -2.4619 H 0 0 0 0 0 0 -0.6010 -4.2458 -2.3806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 32 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 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03859145 > 60.007 > 7.27401e-05 > 1 $$$$ ZINC03859146 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 6.5765 -9.2659 2.1995 C 0 0 0 0 0 0 5.1306 -8.7748 2.2867 C 0 0 0 0 0 0 4.8189 -8.0952 1.0805 O 0 0 0 0 0 0 3.5552 -7.5628 0.9269 C 0 0 0 0 0 0 2.5415 -7.6486 1.9122 C 0 0 0 0 0 0 1.2758 -7.0778 1.6885 C 0 0 0 0 0 0 0.9886 -6.4166 0.4792 C 0 0 0 0 0 0 1.9984 -6.3356 -0.5044 C 0 0 0 0 0 0 3.2818 -6.8973 -0.2895 C 0 0 0 0 0 0 4.3026 -6.8397 -1.2165 O 0 0 0 0 0 0 4.1179 -6.0446 -2.3786 C 0 0 0 0 0 0 -0.3464 -5.8115 0.3147 C 0 0 0 0 0 0 -0.6940 -4.7162 -0.3964 C 0 0 0 0 0 0 -2.0640 -4.2391 -0.4979 C 0 0 0 0 0 0 -3.0226 -4.7784 0.0606 O 0 0 0 0 0 0 -2.1731 -3.1338 -1.2826 N 0 0 0 0 0 0 -1.0069 -2.6608 -1.9223 C 0 0 0 0 0 0 -0.9096 -1.6834 -2.8766 C 0 0 0 0 0 0 -2.0477 -1.0130 -3.4283 C 0 0 0 0 0 0 -2.8928 -0.4038 -3.9357 N 0 0 0 0 0 0 0.3716 -1.2839 -3.4843 C 0 0 0 0 0 0 1.4153 -1.9336 -3.4564 O 0 0 0 0 0 0 0.3417 -0.1028 -4.1274 N 0 0 0 0 0 0 1.4932 0.4776 -4.8094 C 0 0 0 0 0 0 1.1291 1.8217 -5.4556 C 0 0 0 0 0 0 2.3111 2.4438 -6.1726 C 0 0 0 0 0 0 3.1928 3.2980 -5.4769 C 0 0 0 0 0 0 4.2939 3.8712 -6.1422 C 0 0 0 0 0 0 4.5180 3.5925 -7.5043 C 0 0 0 0 0 0 3.6405 2.7396 -8.2012 C 0 0 0 0 0 0 2.5391 2.1657 -7.5370 C 0 0 0 0 0 0 0.3299 -3.5894 -1.2574 S 0 0 0 0 0 0 -3.4007 -2.4149 -1.3293 C 0 0 0 0 0 0 -3.5057 -1.1626 -0.6818 C 0 0 0 0 0 0 -4.7169 -0.4455 -0.7257 C 0 0 0 0 0 0 -5.8260 -0.9765 -1.4121 C 0 0 0 0 0 0 -5.7276 -2.2274 -2.0513 C 0 0 0 0 0 0 -4.5187 -2.9483 -2.0094 C 0 0 0 0 0 0 6.7062 -9.9440 1.3558 H 0 0 0 0 0 0 7.2633 -8.4301 2.0648 H 0 0 0 0 0 0 6.8655 -9.7969 3.1063 H 0 0 0 0 0 0 5.0220 -8.1046 3.1408 H 0 0 0 0 0 0 4.4624 -9.6255 2.4287 H 0 0 0 0 0 0 2.7110 -8.1449 2.8546 H 0 0 0 0 0 0 0.5224 -7.1477 2.4599 H 0 0 0 0 0 0 1.7717 -5.8576 -1.4416 H 0 0 0 0 0 0 5.0417 -6.0349 -2.9569 H 0 0 0 0 0 0 3.3342 -6.4517 -3.0186 H 0 0 0 0 0 0 3.8780 -5.0110 -2.1245 H 0 0 0 0 0 0 -1.1451 -6.3595 0.7976 H 0 0 0 0 0 0 -0.5228 0.4195 -4.1701 H 0 0 0 0 0 0 2.3079 0.6126 -4.0952 H 0 0 0 0 0 0 1.8531 -0.2179 -5.5703 H 0 0 0 0 0 0 0.3132 1.6908 -6.1681 H 0 0 0 0 0 0 0.7685 2.5207 -4.6996 H 0 0 0 0 0 0 3.0308 3.5162 -4.4311 H 0 0 0 0 0 0 4.9680 4.5246 -5.6073 H 0 0 0 0 0 0 5.3631 4.0320 -8.0141 H 0 0 0 0 0 0 3.8131 2.5248 -9.2459 H 0 0 0 0 0 0 1.8728 1.5107 -8.0800 H 0 0 0 0 0 0 -2.6624 -0.7491 -0.1473 H 0 0 0 0 0 0 -4.7973 0.5130 -0.2336 H 0 0 0 0 0 0 -6.7542 -0.4245 -1.4474 H 0 0 0 0 0 0 -6.5811 -2.6347 -2.5738 H 0 0 0 0 0 0 -4.4555 -3.9107 -2.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 32 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 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03859146 > 55.704 > 9.80757e-05 > 1 $$$$ ZINC03859169 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.4561 13.1797 1.8106 C 0 0 0 0 0 0 7.5367 12.0751 1.2759 C 0 0 0 0 0 0 7.8350 10.7045 1.9020 C 0 0 0 0 0 0 6.9174 9.5977 1.3697 C 0 0 0 0 0 0 7.2715 8.3786 2.0060 O 0 0 0 0 0 0 6.5510 7.2464 1.6944 C 0 0 0 0 0 0 6.8952 6.0639 2.3766 C 0 0 0 0 0 0 6.2108 4.8597 2.1245 C 0 0 0 0 0 0 5.1631 4.8135 1.1829 C 0 0 0 0 0 0 4.8219 5.9944 0.4892 C 0 0 0 0 0 0 5.5037 7.2006 0.7421 C 0 0 0 0 0 0 4.4819 3.5281 0.9480 C 0 0 0 0 0 0 3.1690 3.2464 0.7891 C 0 0 0 0 0 0 2.0203 4.1373 0.9494 C 0 0 0 0 0 0 2.0832 5.3068 1.3305 O 0 0 0 0 0 0 0.8449 3.5227 0.6380 N 0 0 0 0 0 0 0.9259 2.1904 0.1700 C 0 0 0 0 0 0 -0.0113 1.3710 -0.3897 C 0 0 0 0 0 0 0.3047 0.0090 -0.6832 C 0 0 0 0 0 0 0.6318 -1.0770 -0.9218 N 0 0 0 0 0 0 -1.3647 1.7327 -0.7876 C 0 0 0 0 0 0 -2.3753 1.1005 -0.4927 O 0 0 0 0 0 0 -1.4162 2.8293 -1.5528 N 0 0 0 0 0 0 -2.6446 3.4539 -2.0115 C 0 0 0 0 0 0 -2.3725 4.7826 -2.6423 C 0 0 0 0 0 0 -3.1828 5.7965 -3.0711 C 0 0 0 0 0 0 -2.3251 6.8140 -3.5740 C 0 0 0 0 0 0 -1.0514 6.3463 -3.4186 C 0 0 0 0 0 0 -1.0612 5.1087 -2.8528 O 0 0 0 0 0 0 2.5663 1.6484 0.4278 S 0 0 0 0 0 0 -0.4003 4.1343 0.9905 C 0 0 0 0 0 0 -0.7753 5.3825 0.4389 C 0 0 0 0 0 0 -2.0123 5.9659 0.7726 C 0 0 0 0 0 0 -2.8818 5.3123 1.6657 C 0 0 0 0 0 0 -2.5105 4.0781 2.2318 C 0 0 0 0 0 0 -1.2731 3.4931 1.9010 C 0 0 0 0 0 0 8.3483 13.2959 2.8895 H 0 0 0 0 0 0 9.5032 12.9588 1.6007 H 0 0 0 0 0 0 8.2213 14.1394 1.3492 H 0 0 0 0 0 0 7.6421 12.0129 0.1919 H 0 0 0 0 0 0 6.4981 12.3471 1.4691 H 0 0 0 0 0 0 7.7287 10.7648 2.9858 H 0 0 0 0 0 0 8.8730 10.4306 1.7095 H 0 0 0 0 0 0 7.0357 9.5071 0.2887 H 0 0 0 0 0 0 5.8762 9.8461 1.5820 H 0 0 0 0 0 0 7.6927 6.0846 3.1047 H 0 0 0 0 0 0 6.4934 3.9690 2.6663 H 0 0 0 0 0 0 4.0312 5.9858 -0.2455 H 0 0 0 0 0 0 5.2011 8.0771 0.1910 H 0 0 0 0 0 0 5.1627 2.7004 0.8119 H 0 0 0 0 0 0 -0.5701 3.3249 -1.7869 H 0 0 0 0 0 0 -3.1421 2.7955 -2.7249 H 0 0 0 0 0 0 -3.3245 3.5830 -1.1672 H 0 0 0 0 0 0 -4.2623 5.8056 -3.0244 H 0 0 0 0 0 0 -2.6045 7.7682 -3.9974 H 0 0 0 0 0 0 -0.0731 6.7455 -3.6467 H 0 0 0 0 0 0 -0.1197 5.8968 -0.2496 H 0 0 0 0 0 0 -2.2933 6.9154 0.3401 H 0 0 0 0 0 0 -3.8313 5.7604 1.9214 H 0 0 0 0 0 0 -3.1763 3.5781 2.9206 H 0 0 0 0 0 0 -1.0042 2.5446 2.3439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 30 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 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 29 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03859169 > 42.3221 > 5.48533e-05 > 1 $$$$ ZINC03859170 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.0320 -5.1106 -4.5606 C 0 0 0 0 0 0 -1.7422 -3.6051 -4.5896 C 0 0 0 0 0 0 -0.9287 -3.1372 -3.3735 C 0 0 0 0 0 0 -0.6369 -1.6325 -3.3992 C 0 0 0 0 0 0 0.1143 -1.3030 -2.2402 O 0 0 0 0 0 0 0.5087 0.0058 -2.0671 C 0 0 0 0 0 0 1.2825 0.2931 -0.9266 C 0 0 0 0 0 0 1.7295 1.6028 -0.6677 C 0 0 0 0 0 0 1.4133 2.6559 -1.5521 C 0 0 0 0 0 0 0.6330 2.3731 -2.6914 C 0 0 0 0 0 0 0.1846 1.0633 -2.9519 C 0 0 0 0 0 0 1.8472 4.0446 -1.3192 C 0 0 0 0 0 0 3.0409 4.5331 -0.9141 C 0 0 0 0 0 0 4.3004 3.8176 -0.7255 C 0 0 0 0 0 0 4.4828 2.6259 -0.9785 O 0 0 0 0 0 0 5.2838 4.6273 -0.2472 N 0 0 0 0 0 0 4.9597 5.9749 0.0144 C 0 0 0 0 0 0 5.7193 6.9099 0.6632 C 0 0 0 0 0 0 6.9806 6.6114 1.2721 C 0 0 0 0 0 0 7.9764 6.4402 1.8391 N 0 0 0 0 0 0 5.2796 8.3030 0.8301 C 0 0 0 0 0 0 4.4936 8.8972 0.0933 O 0 0 0 0 0 0 5.8251 8.9410 1.8765 N 0 0 0 0 0 0 5.5422 10.3226 2.2319 C 0 0 0 0 0 0 6.2855 10.7339 3.4625 C 0 0 0 0 0 0 6.3522 11.9026 4.1689 C 0 0 0 0 0 0 7.2421 11.6683 5.2542 C 0 0 0 0 0 0 7.6544 10.3720 5.1318 C 0 0 0 0 0 0 7.0795 9.7874 4.0461 O 0 0 0 0 0 0 3.3330 6.2248 -0.6008 S 0 0 0 0 0 0 6.6275 4.1573 -0.1801 C 0 0 0 0 0 0 7.5992 4.6785 -1.0654 C 0 0 0 0 0 0 8.9296 4.2214 -1.0022 C 0 0 0 0 0 0 9.2941 3.2410 -0.0595 C 0 0 0 0 0 0 8.3280 2.7125 0.8181 C 0 0 0 0 0 0 6.9965 3.1668 0.7583 C 0 0 0 0 0 0 -2.6042 -5.3862 -3.6741 H 0 0 0 0 0 0 -2.6095 -5.4131 -5.4346 H 0 0 0 0 0 0 -1.1087 -5.6909 -4.5568 H 0 0 0 0 0 0 -2.6851 -3.0582 -4.6314 H 0 0 0 0 0 0 -1.2033 -3.3604 -5.5060 H 0 0 0 0 0 0 0.0150 -3.6824 -3.3310 H 0 0 0 0 0 0 -1.4660 -3.3807 -2.4561 H 0 0 0 0 0 0 -1.5743 -1.0740 -3.4125 H 0 0 0 0 0 0 -0.0733 -1.3801 -4.2989 H 0 0 0 0 0 0 1.5382 -0.5030 -0.2432 H 0 0 0 0 0 0 2.3178 1.7894 0.2180 H 0 0 0 0 0 0 0.3770 3.1650 -3.3800 H 0 0 0 0 0 0 -0.4062 0.8970 -3.8390 H 0 0 0 0 0 0 1.0509 4.7673 -1.4208 H 0 0 0 0 0 0 6.4885 8.4773 2.4844 H 0 0 0 0 0 0 5.8162 10.9744 1.4008 H 0 0 0 0 0 0 4.4697 10.4455 2.3913 H 0 0 0 0 0 0 5.8257 12.8161 3.9324 H 0 0 0 0 0 0 7.5443 12.3606 6.0270 H 0 0 0 0 0 0 8.3207 9.7379 5.6999 H 0 0 0 0 0 0 7.3291 5.4270 -1.7967 H 0 0 0 0 0 0 9.6725 4.6227 -1.6762 H 0 0 0 0 0 0 10.3157 2.8925 -0.0101 H 0 0 0 0 0 0 8.6087 1.9571 1.5377 H 0 0 0 0 0 0 6.2614 2.7495 1.4316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 30 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 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 29 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03859170 > 43.3939 > 7.41143e-05 > 1 $$$$ ZINC03859171 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.4181 -9.4923 6.4559 C 0 0 0 0 0 0 -10.4914 -8.9080 5.0400 C 0 0 0 0 0 0 -9.3476 -7.9255 4.7471 C 0 0 0 0 0 0 -9.4176 -7.3393 3.3323 C 0 0 0 0 0 0 -8.3240 -6.4497 3.1623 O 0 0 0 0 0 0 -8.1857 -5.8079 1.9510 C 0 0 0 0 0 0 -7.0866 -4.9398 1.8111 C 0 0 0 0 0 0 -6.8643 -4.2413 0.6090 C 0 0 0 0 0 0 -7.7450 -4.3944 -0.4843 C 0 0 0 0 0 0 -8.8460 -5.2646 -0.3455 C 0 0 0 0 0 0 -9.0694 -5.9650 0.8559 C 0 0 0 0 0 0 -7.5546 -3.7125 -1.7774 C 0 0 0 0 0 0 -6.4034 -3.3230 -2.3681 C 0 0 0 0 0 0 -6.3676 -2.6284 -3.6459 C 0 0 0 0 0 0 -7.3740 -2.3318 -4.2949 O 0 0 0 0 0 0 -5.1012 -2.3319 -4.0425 N 0 0 0 0 0 0 -4.0432 -2.6706 -3.1730 C 0 0 0 0 0 0 -2.7264 -2.3145 -3.2767 C 0 0 0 0 0 0 -2.2241 -1.4416 -4.2943 C 0 0 0 0 0 0 -1.7321 -0.7005 -5.0368 N 0 0 0 0 0 0 -1.7081 -2.7697 -2.3188 C 0 0 0 0 0 0 -1.7673 -3.7991 -1.6489 O 0 0 0 0 0 0 -0.6346 -1.9690 -2.2256 N 0 0 0 0 0 0 0.5110 -2.2348 -1.3696 C 0 0 0 0 0 0 1.6181 -1.2727 -1.6458 C 0 0 0 0 0 0 2.0212 -0.5881 -2.7607 C 0 0 0 0 0 0 3.1484 0.1866 -2.3697 C 0 0 0 0 0 0 3.3489 -0.0815 -1.0456 C 0 0 0 0 0 0 2.4228 -0.9686 -0.5901 O 0 0 0 0 0 0 -4.7522 -3.5983 -1.8582 S 0 0 0 0 0 0 -4.8617 -1.8418 -5.3582 C 0 0 0 0 0 0 -5.2629 -0.5366 -5.7228 C 0 0 0 0 0 0 -5.0166 -0.0611 -7.0252 C 0 0 0 0 0 0 -4.3737 -0.8862 -7.9680 C 0 0 0 0 0 0 -3.9801 -2.1905 -7.6119 C 0 0 0 0 0 0 -4.2244 -2.6700 -6.3107 C 0 0 0 0 0 0 -10.4758 -8.7077 7.2110 H 0 0 0 0 0 0 -11.2411 -10.1849 6.6346 H 0 0 0 0 0 0 -9.4867 -10.0380 6.6107 H 0 0 0 0 0 0 -11.4497 -8.4036 4.9086 H 0 0 0 0 0 0 -10.4697 -9.7217 4.3138 H 0 0 0 0 0 0 -8.3887 -8.4287 4.8775 H 0 0 0 0 0 0 -9.3683 -7.1108 5.4721 H 0 0 0 0 0 0 -10.3611 -6.8076 3.1985 H 0 0 0 0 0 0 -9.3685 -8.1432 2.5960 H 0 0 0 0 0 0 -6.4065 -4.8077 2.6397 H 0 0 0 0 0 0 -6.0202 -3.5725 0.5539 H 0 0 0 0 0 0 -9.5297 -5.4055 -1.1702 H 0 0 0 0 0 0 -9.9260 -6.6186 0.9097 H 0 0 0 0 0 0 -8.4771 -3.4583 -2.2829 H 0 0 0 0 0 0 -0.5798 -1.1241 -2.7767 H 0 0 0 0 0 0 0.8670 -3.2543 -1.5284 H 0 0 0 0 0 0 0.2040 -2.1662 -0.3246 H 0 0 0 0 0 0 1.5656 -0.6391 -3.7396 H 0 0 0 0 0 0 3.7390 0.8550 -2.9798 H 0 0 0 0 0 0 4.0672 0.2545 -0.3110 H 0 0 0 0 0 0 -5.7630 0.1023 -5.0089 H 0 0 0 0 0 0 -5.3215 0.9378 -7.3018 H 0 0 0 0 0 0 -4.1838 -0.5183 -8.9661 H 0 0 0 0 0 0 -3.4898 -2.8221 -8.3386 H 0 0 0 0 0 0 -3.9229 -3.6745 -6.0495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 30 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 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 29 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03859171 > 39.7782 > 0.000102513 > 1 $$$$ ZINC03859186 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 15.7998 2.5922 -0.3760 H 0 0 0 0 0 0 16.1293 3.4156 -0.8547 N 0 0 0 0 0 0 15.1873 3.9706 -1.5441 C 0 0 0 0 0 0 13.8108 3.4676 -1.5996 C 0 0 0 0 0 0 13.5234 2.2968 -0.9615 C 0 0 0 0 0 0 12.2304 1.6200 -0.7631 C 0 0 0 0 0 0 11.1617 2.2620 -0.1071 C 0 0 0 0 0 0 9.9463 1.5862 0.1008 C 0 0 0 0 0 0 9.7834 0.2474 -0.3330 C 0 0 0 0 0 0 10.8573 -0.4093 -0.9767 C 0 0 0 0 0 0 12.0772 0.2836 -1.1809 C 0 0 0 0 0 0 10.6455 -1.7149 -1.3707 O 0 0 0 0 0 0 11.6758 -2.3851 -2.0797 C 0 0 0 0 0 0 8.6212 -0.4760 -0.1625 O 0 0 0 0 0 0 7.5096 0.1521 0.4596 C 0 0 0 0 0 0 6.3418 -0.8463 0.5275 C 0 0 1 0 0 0 6.1489 -1.1973 -0.4872 H 0 0 0 0 0 0 6.7016 -2.0651 1.3958 C 0 0 0 0 0 0 5.0631 -0.1584 1.0343 C 0 0 0 0 0 0 3.9723 -1.0640 0.9325 O 0 0 0 0 0 0 2.7299 -0.6436 1.3540 C 0 0 0 0 0 0 1.6770 -1.5753 1.2568 C 0 0 0 0 0 0 0.3722 -1.2357 1.6634 C 0 0 0 0 0 0 0.1069 0.0483 2.1742 C 0 0 0 0 0 0 1.1487 0.9891 2.2764 C 0 0 0 0 0 0 2.4539 0.6481 1.8693 C 0 0 0 0 0 0 12.7794 4.2091 -2.3800 C 0 0 0 0 0 0 11.6629 3.7545 -2.6210 O 0 0 0 0 0 0 13.0989 5.4810 -2.8603 N 0 0 0 0 0 0 14.3243 5.8942 -2.8050 C 0 0 0 0 0 0 15.3841 5.1517 -2.2806 N 0 0 0 0 0 0 16.6270 5.7716 -2.5166 C 0 0 0 0 0 0 16.5423 7.0018 -3.0315 C 0 0 0 0 0 0 14.9181 7.5099 -3.3851 S 0 0 0 0 0 0 17.9596 5.2038 -2.2271 C 0 0 0 0 0 0 18.7978 5.8236 -1.2759 C 0 0 0 0 0 0 20.0824 5.3027 -1.0239 C 0 0 0 0 0 0 20.5329 4.1669 -1.7251 C 0 0 0 0 0 0 19.6994 3.5502 -2.6789 C 0 0 0 0 0 0 18.4146 4.0692 -2.9326 C 0 0 0 0 0 0 14.3088 1.7800 -0.4339 H 0 0 0 0 0 0 11.2681 3.2819 0.2332 H 0 0 0 0 0 0 9.1524 2.1208 0.5975 H 0 0 0 0 0 0 12.9132 -0.1942 -1.6666 H 0 0 0 0 0 0 12.5741 -2.4923 -1.4704 H 0 0 0 0 0 0 11.3360 -3.3866 -2.3434 H 0 0 0 0 0 0 11.9246 -1.8671 -3.0069 H 0 0 0 0 0 0 7.2133 1.0261 -0.1229 H 0 0 0 0 0 0 7.7718 0.4866 1.4648 H 0 0 0 0 0 0 6.9071 -1.7734 2.4257 H 0 0 0 0 0 0 5.8891 -2.7919 1.4109 H 0 0 0 0 0 0 7.5860 -2.5741 1.0111 H 0 0 0 0 0 0 4.8575 0.7262 0.4291 H 0 0 0 0 0 0 5.1985 0.1629 2.0685 H 0 0 0 0 0 0 1.8766 -2.5620 0.8650 H 0 0 0 0 0 0 -0.4236 -1.9617 1.5823 H 0 0 0 0 0 0 -0.8937 0.3109 2.4865 H 0 0 0 0 0 0 0.9470 1.9756 2.6677 H 0 0 0 0 0 0 3.2250 1.3968 1.9623 H 0 0 0 0 0 0 17.3780 7.6419 -3.2728 H 0 0 0 0 0 0 18.4544 6.6920 -0.7332 H 0 0 0 0 0 0 20.7209 5.7726 -0.2900 H 0 0 0 0 0 0 21.5169 3.7661 -1.5286 H 0 0 0 0 0 0 20.0435 2.6770 -3.2135 H 0 0 0 0 0 0 17.7749 3.5924 -3.6606 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 31 1 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 41 1 0 0 0 6 11 2 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 43 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 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 18 1 0 0 0 16 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 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 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 58 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03859186 > 16_S_15_19_18_17 > 69.1194 > 6.67428e-05 > 1 > 16_S_15_19_18_17 $$$$ ZINC03859242 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.9652 14.6090 1.3004 C 0 0 0 0 0 0 8.2880 13.2384 1.9060 C 0 0 0 0 0 0 7.3837 12.1254 1.3568 C 0 0 0 0 0 0 7.7062 10.7515 1.9629 C 0 0 0 0 0 0 6.8053 9.6378 1.4173 C 0 0 0 0 0 0 7.1809 8.4159 2.0353 O 0 0 0 0 0 0 6.4780 7.2766 1.7096 C 0 0 0 0 0 0 6.8433 6.0903 2.3740 C 0 0 0 0 0 0 6.1778 4.8788 2.1066 C 0 0 0 0 0 0 5.1283 4.8289 1.1673 C 0 0 0 0 0 0 4.7660 6.0138 0.4913 C 0 0 0 0 0 0 5.4288 7.2273 0.7595 C 0 0 0 0 0 0 4.4673 3.5361 0.9159 C 0 0 0 0 0 0 3.1587 3.2355 0.7566 C 0 0 0 0 0 0 1.9962 4.1053 0.9328 C 0 0 0 0 0 0 2.0414 5.2701 1.3306 O 0 0 0 0 0 0 0.8300 3.4764 0.6158 N 0 0 0 0 0 0 0.9311 2.1523 0.1285 C 0 0 0 0 0 0 0.0056 1.3260 -0.4404 C 0 0 0 0 0 0 0.3427 -0.0263 -0.7544 C 0 0 0 0 0 0 0.6865 -1.1034 -1.0094 N 0 0 0 0 0 0 -1.3546 1.6716 -0.8295 C 0 0 0 0 0 0 -2.3540 1.0189 -0.5412 O 0 0 0 0 0 0 -1.4259 2.7781 -1.5787 N 0 0 0 0 0 0 -2.6655 3.3893 -2.0251 C 0 0 0 0 0 0 -2.4166 4.7312 -2.6373 C 0 0 0 0 0 0 -3.2443 5.7380 -3.0492 C 0 0 0 0 0 0 -2.4045 6.7764 -3.5395 C 0 0 0 0 0 0 -1.1231 6.3271 -3.3943 C 0 0 0 0 0 0 -1.1113 5.0814 -2.8464 O 0 0 0 0 0 0 2.5808 1.6333 0.3741 S 0 0 0 0 0 0 -0.4239 4.0625 0.9805 C 0 0 0 0 0 0 -0.8206 5.3124 0.4481 C 0 0 0 0 0 0 -2.0659 5.8709 0.7935 C 0 0 0 0 0 0 -2.9221 5.1904 1.6794 C 0 0 0 0 0 0 -2.5293 3.9544 2.2265 C 0 0 0 0 0 0 -1.2836 3.3943 1.8840 C 0 0 0 0 0 0 8.6216 15.3784 1.7082 H 0 0 0 0 0 0 8.0945 14.6036 0.2177 H 0 0 0 0 0 0 6.9374 14.9038 1.5143 H 0 0 0 0 0 0 8.1866 13.2922 2.9909 H 0 0 0 0 0 0 9.3327 12.9948 1.7070 H 0 0 0 0 0 0 7.4865 12.0756 0.2718 H 0 0 0 0 0 0 6.3402 12.3731 1.5567 H 0 0 0 0 0 0 7.6017 10.7949 3.0477 H 0 0 0 0 0 0 8.7479 10.4973 1.7639 H 0 0 0 0 0 0 6.9220 9.5645 0.3348 H 0 0 0 0 0 0 5.7607 9.8662 1.6358 H 0 0 0 0 0 0 7.6424 6.1137 3.1002 H 0 0 0 0 0 0 6.4763 3.9852 2.6350 H 0 0 0 0 0 0 3.9734 6.0028 -0.2413 H 0 0 0 0 0 0 5.1105 8.1064 0.2217 H 0 0 0 0 0 0 5.1610 2.7216 0.7661 H 0 0 0 0 0 0 -0.5885 3.2905 -1.8078 H 0 0 0 0 0 0 -3.1544 2.7334 -2.7467 H 0 0 0 0 0 0 -3.3451 3.4952 -1.1772 H 0 0 0 0 0 0 -4.3237 5.7290 -2.9995 H 0 0 0 0 0 0 -2.7005 7.7320 -3.9483 H 0 0 0 0 0 0 -0.1520 6.7452 -3.6191 H 0 0 0 0 0 0 -0.1753 5.8471 -0.2347 H 0 0 0 0 0 0 -2.3634 6.8219 0.3754 H 0 0 0 0 0 0 -3.8780 5.6194 1.9441 H 0 0 0 0 0 0 -3.1850 3.4337 2.9098 H 0 0 0 0 0 0 -0.9981 2.4439 2.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 31 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 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 24 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 30 1 0 0 0 26 27 2 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03859242 > 41.9655 > 5.47243e-05 > 1 $$$$ ZINC03859243 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.0054 6.5124 -3.6690 C 0 0 0 0 0 0 -6.4687 5.3145 -2.8775 C 0 0 0 0 0 0 -4.9391 5.1997 -2.9504 C 0 0 0 0 0 0 -4.3999 3.9998 -2.1575 C 0 0 0 0 0 0 -2.8732 3.8820 -2.2278 C 0 0 0 0 0 0 -2.4768 2.7496 -1.4681 O 0 0 0 0 0 0 -1.1329 2.4590 -1.3812 C 0 0 0 0 0 0 -0.1099 3.2023 -2.0182 C 0 0 0 0 0 0 1.2407 2.8304 -1.8708 C 0 0 0 0 0 0 1.6013 1.7100 -1.0897 C 0 0 0 0 0 0 0.5794 0.9724 -0.4577 C 0 0 0 0 0 0 -0.7709 1.3429 -0.6037 C 0 0 0 0 0 0 2.9981 1.2902 -0.8765 C 0 0 0 0 0 0 4.1132 2.0524 -0.8416 C 0 0 0 0 0 0 5.4446 1.4964 -0.6440 C 0 0 0 0 0 0 5.6662 0.2923 -0.4946 O 0 0 0 0 0 0 6.4167 2.4497 -0.6593 N 0 0 0 0 0 0 6.0055 3.7726 -0.9477 C 0 0 0 0 0 0 6.7223 4.9021 -1.2183 C 0 0 0 0 0 0 6.0575 6.1563 -1.3800 C 0 0 0 0 0 0 5.4573 7.1364 -1.5300 N 0 0 0 0 0 0 8.1618 4.9988 -1.4154 C 0 0 0 0 0 0 8.8923 5.8155 -0.8611 O 0 0 0 0 0 0 8.6352 4.1160 -2.3027 N 0 0 0 0 0 0 10.0423 3.9422 -2.6179 C 0 0 0 0 0 0 10.2607 2.7279 -3.4634 C 0 0 0 0 0 0 11.3836 2.0684 -3.8790 C 0 0 0 0 0 0 10.9388 0.9652 -4.6594 C 0 0 0 0 0 0 9.5748 1.0323 -4.6665 C 0 0 0 0 0 0 9.1438 2.1015 -3.9433 O 0 0 0 0 0 0 4.2578 3.7951 -0.9142 S 0 0 0 0 0 0 7.7308 2.1401 -0.1854 C 0 0 0 0 0 0 8.5207 1.1588 -0.8304 C 0 0 0 0 0 0 9.8214 0.8769 -0.3714 C 0 0 0 0 0 0 10.3416 1.5663 0.7399 C 0 0 0 0 0 0 9.5575 2.5328 1.3976 C 0 0 0 0 0 0 8.2557 2.8156 0.9416 C 0 0 0 0 0 0 -6.6003 7.4509 -3.2894 H 0 0 0 0 0 0 -6.7450 6.4374 -4.7253 H 0 0 0 0 0 0 -8.0921 6.5689 -3.5994 H 0 0 0 0 0 0 -6.9245 4.3993 -3.2580 H 0 0 0 0 0 0 -6.7813 5.4032 -1.8360 H 0 0 0 0 0 0 -4.4873 6.1171 -2.5703 H 0 0 0 0 0 0 -4.6304 5.1129 -3.9931 H 0 0 0 0 0 0 -4.8466 3.0792 -2.5351 H 0 0 0 0 0 0 -4.7034 4.0834 -1.1132 H 0 0 0 0 0 0 -2.4135 4.7865 -1.8259 H 0 0 0 0 0 0 -2.5584 3.7687 -3.2665 H 0 0 0 0 0 0 -0.3338 4.0629 -2.6293 H 0 0 0 0 0 0 1.9899 3.4090 -2.3874 H 0 0 0 0 0 0 0.8262 0.1155 0.1523 H 0 0 0 0 0 0 -1.5407 0.7671 -0.1111 H 0 0 0 0 0 0 3.1287 0.2199 -0.7833 H 0 0 0 0 0 0 8.0120 3.4614 -2.7495 H 0 0 0 0 0 0 10.4109 4.8294 -3.1344 H 0 0 0 0 0 0 10.6140 3.8501 -1.6923 H 0 0 0 0 0 0 12.4018 2.3450 -3.6456 H 0 0 0 0 0 0 11.5408 0.2165 -5.1542 H 0 0 0 0 0 0 8.7968 0.4303 -5.1147 H 0 0 0 0 0 0 8.1371 0.6219 -1.6867 H 0 0 0 0 0 0 10.4200 0.1321 -0.8760 H 0 0 0 0 0 0 11.3403 1.3499 1.0914 H 0 0 0 0 0 0 9.9556 3.0598 2.2530 H 0 0 0 0 0 0 7.6679 3.5619 1.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 31 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 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 24 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 30 1 0 0 0 26 27 2 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03859243 > 37.4881 > 6.3521e-05 > 1 $$$$ ZINC03859244 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.7511 -5.5092 -5.9508 C 0 0 0 0 0 0 -1.9417 -5.0583 -4.7297 C 0 0 0 0 0 0 -1.6632 -3.5481 -4.7341 C 0 0 0 0 0 0 -0.8522 -3.0951 -3.5110 C 0 0 0 0 0 0 -0.5719 -1.5881 -3.5117 C 0 0 0 0 0 0 0.1779 -1.2726 -2.3479 O 0 0 0 0 0 0 0.5625 0.0360 -2.1531 C 0 0 0 0 0 0 1.3351 0.3099 -1.0084 C 0 0 0 0 0 0 1.7725 1.6183 -0.7279 C 0 0 0 0 0 0 1.4478 2.6837 -1.5943 C 0 0 0 0 0 0 0.6686 2.4143 -2.7376 C 0 0 0 0 0 0 0.2299 1.1057 -3.0197 C 0 0 0 0 0 0 1.8716 4.0715 -1.3384 C 0 0 0 0 0 0 3.0619 4.5621 -0.9260 C 0 0 0 0 0 0 4.3269 3.8528 -0.7504 C 0 0 0 0 0 0 4.5179 2.6670 -1.0235 O 0 0 0 0 0 0 5.3047 4.6618 -0.2593 N 0 0 0 0 0 0 4.9707 6.0023 0.0251 C 0 0 0 0 0 0 5.7240 6.9319 0.6888 C 0 0 0 0 0 0 6.9880 6.6327 1.2917 C 0 0 0 0 0 0 7.9856 6.4594 1.8549 N 0 0 0 0 0 0 5.2741 8.3187 0.8793 C 0 0 0 0 0 0 4.4831 8.9193 0.1533 O 0 0 0 0 0 0 5.8158 8.9432 1.9358 N 0 0 0 0 0 0 5.5230 10.3165 2.3146 C 0 0 0 0 0 0 6.2644 10.7127 3.5513 C 0 0 0 0 0 0 6.3231 11.8699 4.2771 C 0 0 0 0 0 0 7.2156 11.6241 5.3576 C 0 0 0 0 0 0 7.6374 10.3331 5.2132 C 0 0 0 0 0 0 7.0659 9.7625 4.1183 O 0 0 0 0 0 0 3.3417 6.2503 -0.5846 S 0 0 0 0 0 0 6.6518 4.2007 -0.2012 C 0 0 0 0 0 0 7.6188 4.7438 -1.0784 C 0 0 0 0 0 0 8.9527 4.2957 -1.0238 C 0 0 0 0 0 0 9.3253 3.3024 -0.0979 C 0 0 0 0 0 0 8.3639 2.7521 0.7715 C 0 0 0 0 0 0 7.0290 3.1974 0.7203 C 0 0 0 0 0 0 -2.2228 -5.2888 -6.8789 H 0 0 0 0 0 0 -2.9333 -6.5839 -5.9210 H 0 0 0 0 0 0 -3.7200 -5.0103 -5.9894 H 0 0 0 0 0 0 -0.9984 -5.6056 -4.7020 H 0 0 0 0 0 0 -2.4809 -5.3298 -3.8210 H 0 0 0 0 0 0 -2.6085 -3.0042 -4.7633 H 0 0 0 0 0 0 -1.1250 -3.2804 -5.6445 H 0 0 0 0 0 0 0.0957 -3.6338 -3.4786 H 0 0 0 0 0 0 -1.3869 -3.3580 -2.5974 H 0 0 0 0 0 0 -1.5135 -1.0366 -3.5148 H 0 0 0 0 0 0 -0.0110 -1.3164 -4.4075 H 0 0 0 0 0 0 1.5974 -0.4957 -0.3388 H 0 0 0 0 0 0 2.3602 1.7944 0.1604 H 0 0 0 0 0 0 0.4061 3.2157 -3.4126 H 0 0 0 0 0 0 -0.3605 0.9500 -3.9091 H 0 0 0 0 0 0 1.0698 4.7899 -1.4273 H 0 0 0 0 0 0 6.4832 8.4744 2.5353 H 0 0 0 0 0 0 5.7914 10.9842 1.4942 H 0 0 0 0 0 0 4.4497 10.4287 2.4769 H 0 0 0 0 0 0 5.7895 12.7832 4.0564 H 0 0 0 0 0 0 7.5134 12.3056 6.1416 H 0 0 0 0 0 0 8.3090 9.6946 5.7700 H 0 0 0 0 0 0 7.3426 5.5024 -1.7968 H 0 0 0 0 0 0 9.6920 4.7136 -1.6917 H 0 0 0 0 0 0 10.3495 2.9607 -0.0552 H 0 0 0 0 0 0 8.6509 1.9869 1.4781 H 0 0 0 0 0 0 6.2977 2.7634 1.3871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 31 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 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 24 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 30 1 0 0 0 26 27 2 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03859244 > 43.0378 > 5.23107e-05 > 1 $$$$ ZINC03859261 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.7347 1.1780 -0.3497 C 0 0 0 0 0 0 -1.2384 1.5904 0.9635 N 0 0 0 0 0 0 -1.4515 2.9656 1.2122 C 0 0 0 0 0 0 -1.9183 3.3381 2.4228 C 0 0 0 0 0 0 -2.2337 2.3755 3.4756 C 0 0 0 0 0 0 -2.7329 2.7463 4.5409 O 0 0 0 0 0 0 -1.9502 1.0766 3.1638 N 0 0 0 0 0 0 -1.4453 0.6586 1.9483 C 0 0 0 0 0 0 -1.1889 -0.5301 1.7323 O 0 0 0 0 0 0 -2.0666 0.0819 4.2518 C 0 0 0 0 0 0 -0.8049 -0.0058 5.0988 C 0 0 0 0 0 0 0.2246 -0.9023 4.7432 C 0 0 0 0 0 0 1.4033 -0.9678 5.5110 C 0 0 0 0 0 0 1.5589 -0.1355 6.6362 C 0 0 0 0 0 0 0.5346 0.7625 6.9932 C 0 0 0 0 0 0 -0.6449 0.8270 6.2267 C 0 0 0 0 0 0 -1.9936 4.7307 2.4333 N 0 0 0 0 0 0 -1.5820 5.0853 1.1927 C 0 0 0 0 0 0 -1.2381 4.0697 0.3958 N 0 0 0 0 0 0 -1.5049 6.4181 0.8131 N 0 0 0 0 0 0 -0.6452 6.7025 -0.2523 N 0 0 0 0 0 0 -0.0205 7.9299 -0.4258 C 0 0 0 0 0 0 -0.2601 8.9728 0.3922 C 0 0 0 0 0 0 0.9260 8.1209 -1.5143 C 0 0 0 0 0 0 1.2629 7.1729 -2.4125 C 0 0 0 0 0 0 2.2150 7.3184 -3.5293 C 0 0 0 0 0 0 2.8973 8.5276 -3.8034 C 0 0 0 0 0 0 3.7991 8.6132 -4.8825 C 0 0 0 0 0 0 4.0308 7.4922 -5.7006 C 0 0 0 0 0 0 3.3586 6.2847 -5.4372 C 0 0 0 0 0 0 2.4573 6.2009 -4.3581 C 0 0 0 0 0 0 -2.3840 5.6017 3.5370 C 0 0 0 0 0 0 -1.2312 5.8065 4.5079 C 0 0 0 0 0 0 -1.3344 5.3392 5.8356 C 0 0 0 0 0 0 -0.2666 5.5159 6.7362 C 0 0 0 0 0 0 0.9100 6.1642 6.3156 C 0 0 0 0 0 0 1.0187 6.6341 4.9929 C 0 0 0 0 0 0 -0.0481 6.4567 4.0911 C 0 0 0 0 0 0 -1.3315 0.3600 -0.7560 H 0 0 0 0 0 0 0.2971 0.8351 -0.2657 H 0 0 0 0 0 0 -0.7588 1.9876 -1.0792 H 0 0 0 0 0 0 -2.9130 0.3067 4.9038 H 0 0 0 0 0 0 -2.3033 -0.9115 3.8663 H 0 0 0 0 0 0 0.1156 -1.5401 3.8769 H 0 0 0 0 0 0 2.1891 -1.6557 5.2342 H 0 0 0 0 0 0 2.4640 -0.1847 7.2239 H 0 0 0 0 0 0 0.6537 1.4042 7.8541 H 0 0 0 0 0 0 -1.4231 1.5234 6.5056 H 0 0 0 0 0 0 -1.6689 7.1405 1.4967 H 0 0 0 0 0 0 -0.3741 5.9011 -0.8144 H 0 0 0 0 0 0 0.2373 9.9206 0.2426 H 0 0 0 0 0 0 -0.9470 8.9234 1.2216 H 0 0 0 0 0 0 1.3855 9.0934 -1.5988 H 0 0 0 0 0 0 0.8053 6.1987 -2.3333 H 0 0 0 0 0 0 2.7433 9.4063 -3.1974 H 0 0 0 0 0 0 4.3136 9.5419 -5.0820 H 0 0 0 0 0 0 4.7226 7.5583 -6.5280 H 0 0 0 0 0 0 3.5335 5.4213 -6.0625 H 0 0 0 0 0 0 1.9501 5.2656 -4.1700 H 0 0 0 0 0 0 -2.7098 6.5679 3.1532 H 0 0 0 0 0 0 -3.2519 5.1781 4.0424 H 0 0 0 0 0 0 -2.2290 4.8310 6.1676 H 0 0 0 0 0 0 -0.3496 5.1498 7.7493 H 0 0 0 0 0 0 1.7305 6.2971 7.0060 H 0 0 0 0 0 0 1.9240 7.1265 4.6679 H 0 0 0 0 0 0 0.0598 6.8138 3.0773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 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 11 1 0 0 0 10 42 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 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 48 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 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 24 1 0 0 0 23 51 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03859261 > -13.8674 > 7.58989e-05 > 1 $$$$ ZINC03859261 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -0.9688 1.6749 -0.3292 C 0 0 0 0 0 0 -1.3982 2.0528 1.0233 N 0 0 0 0 0 0 -1.3556 3.4047 1.4293 C 0 0 0 0 0 0 -1.7590 3.7754 2.6574 C 0 0 0 0 0 0 -2.2906 2.7513 3.6025 C 0 0 0 0 0 0 -2.7691 3.1023 4.6804 O 0 0 0 0 0 0 -2.2033 1.4602 3.1680 N 0 0 0 0 0 0 -1.7614 1.0816 1.9188 C 0 0 0 0 0 0 -1.6859 -0.0999 1.5861 O 0 0 0 0 0 0 -2.4429 0.4021 4.1730 C 0 0 0 0 0 0 -1.1912 0.1054 4.9850 C 0 0 0 0 0 0 -0.2740 -0.8695 4.5384 C 0 0 0 0 0 0 0.9035 -1.1202 5.2687 C 0 0 0 0 0 0 1.1703 -0.3965 6.4466 C 0 0 0 0 0 0 0.2568 0.5755 6.8969 C 0 0 0 0 0 0 -0.9224 0.8252 6.1693 C 0 0 0 0 0 0 -1.5558 5.1285 2.7940 N 0 0 0 0 0 0 -1.0520 5.5699 1.6235 C 0 0 0 0 0 0 -0.7120 6.8234 1.3093 N 0 0 0 0 0 0 0.0154 7.0490 0.1172 N 0 0 0 0 0 0 -0.5936 7.1636 -1.1268 C 0 0 0 0 0 0 -1.9318 7.1285 -1.2714 C 0 0 0 0 0 0 0.2153 7.3359 -2.3223 C 0 0 0 0 0 0 1.5635 7.3074 -2.3490 C 0 0 0 0 0 0 2.4194 7.4801 -3.5375 C 0 0 0 0 0 0 1.8982 7.7463 -4.8264 C 0 0 0 0 0 0 2.7597 7.8972 -5.9308 C 0 0 0 0 0 0 4.1517 7.7833 -5.7622 C 0 0 0 0 0 0 4.6812 7.5189 -4.4862 C 0 0 0 0 0 0 3.8191 7.3684 -3.3827 C 0 0 0 0 0 0 -1.7594 5.9660 3.9895 C 0 0 0 0 0 0 -0.6095 5.7672 4.9606 C 0 0 0 0 0 0 -0.8234 5.1047 6.1881 C 0 0 0 0 0 0 0.2481 4.8922 7.0762 C 0 0 0 0 0 0 1.5381 5.3478 6.7456 C 0 0 0 0 0 0 1.7557 6.0194 5.5277 C 0 0 0 0 0 0 0.6851 6.2297 4.6371 C 0 0 0 0 0 0 -1.6938 1.0038 -0.7955 H 0 0 0 0 0 0 -0.0127 1.1489 -0.2919 H 0 0 0 0 0 0 -0.8546 2.5290 -0.9960 H 0 0 0 0 0 0 -3.2509 0.6739 4.8558 H 0 0 0 0 0 0 -2.7978 -0.5247 3.7170 H 0 0 0 0 0 0 -0.4683 -1.4356 3.6376 H 0 0 0 0 0 0 1.6011 -1.8731 4.9296 H 0 0 0 0 0 0 2.0717 -0.5936 7.0098 H 0 0 0 0 0 0 0.4589 1.1247 7.8056 H 0 0 0 0 0 0 -1.6163 1.5709 6.5318 H 0 0 0 0 0 0 -0.8469 7.6056 1.9438 H 0 0 0 0 0 0 0.9579 7.4250 0.1997 H 0 0 0 0 0 0 -2.3904 7.2216 -2.2469 H 0 0 0 0 0 0 -2.6087 7.0209 -0.4373 H 0 0 0 0 0 0 -0.3100 7.5021 -3.2514 H 0 0 0 0 0 0 2.1038 7.1446 -1.4297 H 0 0 0 0 0 0 0.8379 7.8458 -4.9968 H 0 0 0 0 0 0 2.3522 8.1037 -6.9102 H 0 0 0 0 0 0 4.8120 7.9014 -6.6099 H 0 0 0 0 0 0 5.7505 7.4338 -4.3546 H 0 0 0 0 0 0 4.2486 7.1677 -2.4122 H 0 0 0 0 0 0 -1.8319 7.0163 3.7050 H 0 0 0 0 0 0 -2.7138 5.7030 4.4485 H 0 0 0 0 0 0 -1.8086 4.7522 6.4605 H 0 0 0 0 0 0 0.0800 4.3841 8.0155 H 0 0 0 0 0 0 2.3588 5.1896 7.4313 H 0 0 0 0 0 0 2.7460 6.3770 5.2831 H 0 0 0 0 0 0 0.8705 6.7506 3.7101 H 0 0 0 0 0 0 -0.9258 4.5297 0.7828 N 0 3 0 0 0 0 -0.5661 4.6304 -0.1589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 66 1 0 0 0 4 5 1 0 0 0 4 17 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 11 1 0 0 0 10 41 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 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 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 66 2 0 0 0 19 20 1 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 22 50 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 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 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03859261 > -2.54019 > 5.44928e-05 > 1 $$$$ ZINC03859265 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.1653 2.1353 3.7365 C 0 0 0 0 0 0 -5.8960 2.7752 3.2140 C 0 0 0 0 0 0 -5.5987 2.7327 1.8366 C 0 0 0 0 0 0 -4.4145 3.3176 1.3494 C 0 0 0 0 0 0 -3.5180 3.9521 2.2394 C 0 0 0 0 0 0 -3.8156 3.9885 3.6210 C 0 0 0 0 0 0 -5.0011 3.4028 4.1043 C 0 0 0 0 0 0 -2.3057 4.5353 1.7451 N 0 0 0 0 0 0 -1.2153 3.7082 1.6807 C 0 0 0 0 0 0 -1.2820 2.5604 2.1254 O 0 0 0 0 0 0 0.0244 4.2521 1.0893 C 0 0 0 0 0 0 1.1518 3.5315 0.8473 C 0 0 0 0 0 0 1.4019 2.0833 0.9531 C 0 0 0 0 0 0 0.5604 1.1352 0.3380 C 0 0 0 0 0 0 0.8486 -0.2380 0.4286 C 0 0 0 0 0 0 1.9941 -0.6901 1.1286 C 0 0 0 0 0 0 2.8479 0.2544 1.7429 C 0 0 0 0 0 0 2.5452 1.6361 1.6444 C 0 0 0 0 0 0 3.9506 -0.2397 2.4099 O 0 0 0 0 0 0 4.8139 0.6740 3.0667 C 0 0 0 0 0 0 2.3413 -2.0197 1.2493 O 0 0 0 0 0 0 1.5237 -2.9982 0.6158 C 0 0 0 0 0 0 2.0384 -4.4141 0.7995 C 0 0 0 0 0 0 3.1200 -4.6982 1.6614 C 0 0 0 0 0 0 3.5705 -6.0243 1.8149 C 0 0 0 0 0 0 2.9405 -7.0694 1.1094 C 0 0 0 0 0 0 1.8558 -6.7998 0.2464 C 0 0 0 0 0 0 1.4125 -5.4674 0.1003 C 0 0 0 0 0 0 1.1802 -7.9134 -0.5077 C 0 0 0 0 0 0 0.2225 -7.6307 -1.2630 O 0 0 0 0 0 0 0.0334 5.6822 0.7788 C 0 0 0 0 0 0 1.0129 6.3022 0.3643 O 0 0 0 0 0 0 -1.1145 6.3418 0.9410 N 0 0 0 0 0 0 -2.2986 5.8627 1.3779 C 0 0 0 0 0 0 -3.5743 6.9427 1.4222 S 0 0 0 0 0 0 -6.9849 1.0872 3.9768 H 0 0 0 0 0 0 -7.5148 2.6399 4.6375 H 0 0 0 0 0 0 -7.9610 2.1854 2.9927 H 0 0 0 0 0 0 -6.2742 2.2460 1.1482 H 0 0 0 0 0 0 -4.1976 3.2725 0.2925 H 0 0 0 0 0 0 -3.1356 4.4602 4.3147 H 0 0 0 0 0 0 -5.2163 3.4324 5.1625 H 0 0 0 0 0 0 1.9977 4.0577 0.4261 H 0 0 0 0 0 0 -0.3170 1.4516 -0.2058 H 0 0 0 0 0 0 0.1716 -0.9279 -0.0507 H 0 0 0 0 0 0 3.1841 2.3763 2.0987 H 0 0 0 0 0 0 5.6158 0.1202 3.5546 H 0 0 0 0 0 0 5.2737 1.3656 2.3597 H 0 0 0 0 0 0 4.2861 1.2374 3.8373 H 0 0 0 0 0 0 0.5113 -2.9567 1.0203 H 0 0 0 0 0 0 1.4699 -2.7997 -0.4559 H 0 0 0 0 0 0 3.6062 -3.9020 2.2051 H 0 0 0 0 0 0 4.3978 -6.2444 2.4719 H 0 0 0 0 0 0 3.2786 -8.0900 1.2202 H 0 0 0 0 0 0 0.5811 -5.2685 -0.5609 H 0 0 0 0 0 0 -1.0988 7.3192 0.6951 H 0 0 0 0 0 0 1.5975 -9.0835 -0.3551 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 34 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 12 43 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC03859265 > 14.533 > 8.17303e-05 > 1 $$$$ ZINC03859287 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.3139 4.0071 -1.3222 C 0 0 0 0 0 0 5.7883 4.0033 -1.2123 C 0 0 0 0 0 0 5.3451 2.6542 -1.1949 O 0 0 0 0 0 0 3.9936 2.4116 -1.0838 C 0 0 0 0 0 0 3.5899 1.0635 -1.0456 C 0 0 0 0 0 0 2.2299 0.7190 -0.9324 C 0 0 0 0 0 0 1.2431 1.7223 -0.8460 C 0 0 0 0 0 0 1.6407 3.0793 -0.8993 C 0 0 0 0 0 0 3.0025 3.4205 -1.0120 C 0 0 0 0 0 0 -0.1106 1.2969 -0.7573 N 0 0 0 0 0 0 -1.1853 1.9652 -0.2816 C 0 0 0 0 0 0 -1.0884 3.0894 0.2082 O 0 0 0 0 0 0 -2.4412 1.2043 -0.3671 C 0 0 0 0 0 0 -3.6655 1.8107 -0.4407 C 0 0 0 0 0 0 -4.9336 1.1940 -0.4905 N 0 0 0 0 0 0 -6.0111 1.9784 -0.7603 C 0 0 0 0 0 0 -7.1569 1.5407 -0.8917 O 0 0 0 0 0 0 -5.6569 3.3832 -0.8920 C 0 0 0 0 0 0 -6.5646 4.3492 -1.1523 C 0 0 0 0 0 0 -6.3417 5.7977 -1.3347 C 0 0 0 0 0 0 -5.1599 6.3003 -1.9257 C 0 0 0 0 0 0 -4.9590 7.6846 -2.0703 C 0 0 0 0 0 0 -5.9408 8.5838 -1.6219 C 0 0 0 0 0 0 -7.1216 8.0973 -1.0320 C 0 0 0 0 0 0 -7.3335 6.7030 -0.8811 C 0 0 0 0 0 0 -8.4668 6.1658 -0.3035 O 0 0 0 0 0 0 -9.4748 7.0443 0.1733 C 0 0 0 0 0 0 -10.6040 6.1985 0.7638 C 0 0 0 0 0 0 -3.9447 3.5421 -0.5676 S 0 0 0 0 0 0 -5.1171 -0.1694 -0.1213 C 0 0 0 0 0 0 -5.5499 -1.1199 -1.0736 C 0 0 0 0 0 0 -5.7215 -2.4662 -0.6985 C 0 0 0 0 0 0 -5.4661 -2.8677 0.6269 C 0 0 0 0 0 0 -5.0436 -1.9225 1.5814 C 0 0 0 0 0 0 -4.8707 -0.5751 1.2106 C 0 0 0 0 0 0 -2.2631 -0.2145 -0.4106 C 0 0 0 0 0 0 -1.9976 -1.3378 -0.5059 N 0 0 0 0 0 0 7.6401 3.5076 -2.2346 H 0 0 0 0 0 0 7.7022 5.0254 -1.3393 H 0 0 0 0 0 0 7.7665 3.4890 -0.4765 H 0 0 0 0 0 0 5.3581 4.5346 -2.0628 H 0 0 0 0 0 0 5.4851 4.5162 -0.2981 H 0 0 0 0 0 0 4.3367 0.2852 -1.1035 H 0 0 0 0 0 0 1.9579 -0.3263 -0.9051 H 0 0 0 0 0 0 0.9180 3.8805 -0.8624 H 0 0 0 0 0 0 3.2582 4.4681 -1.0441 H 0 0 0 0 0 0 -0.2627 0.3400 -1.0429 H 0 0 0 0 0 0 -7.5918 4.0389 -1.2931 H 0 0 0 0 0 0 -4.4011 5.6287 -2.2953 H 0 0 0 0 0 0 -4.0528 8.0547 -2.5277 H 0 0 0 0 0 0 -5.7898 9.6479 -1.7312 H 0 0 0 0 0 0 -7.8510 8.8194 -0.7000 H 0 0 0 0 0 0 -9.0721 7.7062 0.9416 H 0 0 0 0 0 0 -9.8633 7.6573 -0.6414 H 0 0 0 0 0 0 -10.2397 5.5823 1.5861 H 0 0 0 0 0 0 -11.4069 6.8289 1.1458 H 0 0 0 0 0 0 -11.0274 5.5338 0.0105 H 0 0 0 0 0 0 -5.7558 -0.8207 -2.0915 H 0 0 0 0 0 0 -6.0506 -3.1921 -1.4280 H 0 0 0 0 0 0 -5.5968 -3.9018 0.9120 H 0 0 0 0 0 0 -4.8522 -2.2330 2.5984 H 0 0 0 0 0 0 -4.5518 0.1433 1.9525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 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 26 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 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC03859287 > 55.0796 > 7.62576e-05 > 1 $$$$ ZINC03859290 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -14.2356 6.8467 -6.3921 C 0 0 0 0 0 0 -13.5384 5.7477 -5.5885 C 0 0 0 0 0 0 -12.2442 6.2095 -5.2301 O 0 0 0 0 0 0 -11.4264 5.3699 -4.5063 C 0 0 0 0 0 0 -10.1437 5.8523 -4.1837 C 0 0 0 0 0 0 -9.2373 5.0666 -3.4469 C 0 0 0 0 0 0 -9.6017 3.7669 -3.0241 C 0 0 0 0 0 0 -10.8909 3.2855 -3.3324 C 0 0 0 0 0 0 -11.7950 4.0740 -4.0701 C 0 0 0 0 0 0 -8.7575 2.9206 -2.2547 N 0 0 0 0 0 0 -7.4087 2.9202 -2.1619 C 0 0 0 0 0 0 -6.7096 3.6832 -2.8269 O 0 0 0 0 0 0 -6.8792 1.9017 -1.2425 C 0 0 0 0 0 0 -5.6755 2.0392 -0.6068 C 0 0 0 0 0 0 -5.0456 1.1218 0.2594 N 0 0 0 0 0 0 -3.9423 1.5390 0.9375 C 0 0 0 0 0 0 -3.3343 0.8146 1.7273 O 0 0 0 0 0 0 -3.5792 2.9140 0.6043 C 0 0 0 0 0 0 -2.5707 3.6628 1.1035 C 0 0 0 0 0 0 -1.6271 3.3903 2.2051 C 0 0 0 0 0 0 -2.0646 2.8540 3.4366 C 0 0 0 0 0 0 -1.1524 2.6083 4.4782 C 0 0 0 0 0 0 0.2092 2.9057 4.2986 C 0 0 0 0 0 0 0.6553 3.4498 3.0799 C 0 0 0 0 0 0 -0.2570 3.6990 2.0229 C 0 0 0 0 0 0 0.1149 4.2338 0.8053 O 0 0 0 0 0 0 1.4891 4.5004 0.5692 C 0 0 0 0 0 0 1.6325 5.0461 -0.8525 C 0 0 0 0 0 0 -4.6403 3.4572 -0.6705 S 0 0 0 0 0 0 -5.4435 -0.2453 0.3122 C 0 0 0 0 0 0 -5.9921 -0.7886 1.4961 C 0 0 0 0 0 0 -6.3883 -2.1393 1.5346 C 0 0 0 0 0 0 -6.2353 -2.9525 0.3951 C 0 0 0 0 0 0 -5.6808 -2.4180 -0.7837 C 0 0 0 0 0 0 -5.2832 -1.0678 -0.8267 C 0 0 0 0 0 0 -7.7510 0.7849 -1.0435 C 0 0 0 0 0 0 -8.5615 -0.0310 -0.9067 N 0 0 0 0 0 0 -14.3272 7.7604 -5.8045 H 0 0 0 0 0 0 -13.6735 7.0846 -7.2954 H 0 0 0 0 0 0 -15.2370 6.5373 -6.6911 H 0 0 0 0 0 0 -13.4662 4.8416 -6.1921 H 0 0 0 0 0 0 -14.1224 5.5201 -4.6954 H 0 0 0 0 0 0 -9.8521 6.8415 -4.5050 H 0 0 0 0 0 0 -8.2709 5.4876 -3.2131 H 0 0 0 0 0 0 -11.1997 2.3006 -3.0131 H 0 0 0 0 0 0 -12.7674 3.6605 -4.2880 H 0 0 0 0 0 0 -9.2455 2.1898 -1.7569 H 0 0 0 0 0 0 -2.4572 4.6502 0.6804 H 0 0 0 0 0 0 -3.1085 2.6253 3.5899 H 0 0 0 0 0 0 -1.4989 2.1900 5.4120 H 0 0 0 0 0 0 0.9129 2.7168 5.0962 H 0 0 0 0 0 0 1.7073 3.6670 2.9822 H 0 0 0 0 0 0 1.8630 5.2354 1.2835 H 0 0 0 0 0 0 2.0783 3.5879 0.6729 H 0 0 0 0 0 0 1.0583 5.9644 -0.9771 H 0 0 0 0 0 0 2.6746 5.2670 -1.0834 H 0 0 0 0 0 0 1.2716 4.3236 -1.5847 H 0 0 0 0 0 0 -6.1067 -0.1750 2.3782 H 0 0 0 0 0 0 -6.8090 -2.5529 2.4397 H 0 0 0 0 0 0 -6.5413 -3.9883 0.4266 H 0 0 0 0 0 0 -5.5605 -3.0456 -1.6550 H 0 0 0 0 0 0 -4.8525 -0.6692 -1.7343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 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 26 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 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC03859290 > 59.3596 > 8.39551e-05 > 1 $$$$ ZINC03859296 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.6673 4.7775 -0.1892 C 0 0 0 0 0 0 1.2086 4.4757 0.1749 C 0 0 0 0 0 0 1.0789 3.4078 1.2663 C 0 0 0 0 0 0 -0.3018 3.2056 1.5256 O 0 0 0 0 0 0 -0.6683 2.2635 2.4664 C 0 0 0 0 0 0 0.2638 1.5064 3.2213 C 0 0 0 0 0 0 -0.1782 0.5635 4.1680 C 0 0 0 0 0 0 -1.5543 0.3686 4.3755 C 0 0 0 0 0 0 -2.4857 1.1162 3.6332 C 0 0 0 0 0 0 -2.0540 2.0569 2.6722 C 0 0 0 0 0 0 -3.0172 2.8587 1.8938 C 0 0 0 0 0 0 -4.1368 2.4876 1.2336 C 0 0 0 0 0 0 -4.6574 1.1406 1.0117 C 0 0 0 0 0 0 -4.1356 0.1009 1.4175 O 0 0 0 0 0 0 -5.7942 1.1465 0.2644 N 0 0 0 0 0 0 -6.2417 2.3809 -0.2490 C 0 0 0 0 0 0 -7.2440 2.6026 -1.1527 C 0 0 0 0 0 0 -7.9781 1.5567 -1.7978 C 0 0 0 0 0 0 -8.5719 0.7726 -2.4095 N 0 0 0 0 0 0 -7.6357 3.9556 -1.5661 C 0 0 0 0 0 0 -7.6090 4.9359 -0.8234 O 0 0 0 0 0 0 -8.0635 4.0218 -2.8434 N 0 0 0 0 0 0 -8.5186 5.1258 -3.6133 C 0 0 0 0 0 0 -8.4699 6.4783 -3.1960 C 0 0 0 0 0 0 -8.9453 7.4965 -4.0426 C 0 0 0 0 0 0 -9.4665 7.1744 -5.3081 C 0 0 0 0 0 0 -9.5105 5.8329 -5.7313 C 0 0 0 0 0 0 -9.0349 4.7987 -4.8875 C 0 0 0 0 0 0 -9.0363 3.4613 -5.2319 O 0 0 0 0 0 0 -9.6242 3.0853 -6.4687 C 0 0 0 0 0 0 -5.1996 3.6187 0.4353 S 0 0 0 0 0 0 -6.5736 -0.0394 0.1392 C 0 0 0 0 0 0 -7.8227 -0.1306 0.7954 C 0 0 0 0 0 0 -8.6006 -1.2980 0.6730 C 0 0 0 0 0 0 -8.1337 -2.3785 -0.0999 C 0 0 0 0 0 0 -6.8862 -2.2954 -0.7479 C 0 0 0 0 0 0 -6.1053 -1.1297 -0.6285 C 0 0 0 0 0 0 3.2220 5.1435 0.6752 H 0 0 0 0 0 0 3.1736 3.8859 -0.5605 H 0 0 0 0 0 0 2.7239 5.5395 -0.9670 H 0 0 0 0 0 0 0.6721 4.1472 -0.7160 H 0 0 0 0 0 0 0.7199 5.3922 0.5072 H 0 0 0 0 0 0 1.5890 3.7402 2.1719 H 0 0 0 0 0 0 1.5414 2.4779 0.9312 H 0 0 0 0 0 0 1.3278 1.6288 3.0937 H 0 0 0 0 0 0 0.5398 -0.0102 4.7357 H 0 0 0 0 0 0 -1.8982 -0.3542 5.1010 H 0 0 0 0 0 0 -3.5403 0.9604 3.8054 H 0 0 0 0 0 0 -2.8051 3.9176 1.9150 H 0 0 0 0 0 0 -8.1136 3.1571 -3.3663 H 0 0 0 0 0 0 -8.0714 6.7671 -2.2360 H 0 0 0 0 0 0 -8.9075 8.5265 -3.7179 H 0 0 0 0 0 0 -9.8307 7.9581 -5.9567 H 0 0 0 0 0 0 -9.9124 5.6244 -6.7106 H 0 0 0 0 0 0 -10.6735 3.3795 -6.5181 H 0 0 0 0 0 0 -9.0863 3.5175 -7.3134 H 0 0 0 0 0 0 -9.5818 2.0009 -6.5715 H 0 0 0 0 0 0 -8.1884 0.6912 1.3944 H 0 0 0 0 0 0 -9.5572 -1.3657 1.1706 H 0 0 0 0 0 0 -8.7324 -3.2729 -0.1953 H 0 0 0 0 0 0 -6.5276 -3.1270 -1.3370 H 0 0 0 0 0 0 -5.1457 -1.0782 -1.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 31 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 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03859296 > 58.0452 > 5.96097e-05 > 1 $$$$ ZINC03859297 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.2874 -11.1381 -3.5608 C 0 0 0 0 0 0 -2.5297 -9.9469 -2.6260 C 0 0 0 0 0 0 -1.2829 -9.5592 -1.8239 C 0 0 0 0 0 0 -1.6153 -8.4542 -0.9976 O 0 0 0 0 0 0 -0.6444 -7.9248 -0.1709 C 0 0 0 0 0 0 0.6822 -8.4228 -0.1075 C 0 0 0 0 0 0 1.6293 -7.8338 0.7500 C 0 0 0 0 0 0 1.2631 -6.7427 1.5555 C 0 0 0 0 0 0 -0.0497 -6.2418 1.5001 C 0 0 0 0 0 0 -1.0114 -6.8242 0.6430 C 0 0 0 0 0 0 -2.3894 -6.3011 0.5531 C 0 0 0 0 0 0 -2.8121 -5.0232 0.6651 C 0 0 0 0 0 0 -4.2134 -4.6415 0.5841 C 0 0 0 0 0 0 -5.1385 -5.4408 0.4190 O 0 0 0 0 0 0 -4.3945 -3.3008 0.7172 N 0 0 0 0 0 0 -3.2588 -2.5031 0.9691 C 0 0 0 0 0 0 -3.2147 -1.1675 1.2617 C 0 0 0 0 0 0 -4.3756 -0.3456 1.4218 C 0 0 0 0 0 0 -5.2569 0.3952 1.5496 N 0 0 0 0 0 0 -1.9534 -0.4658 1.5271 C 0 0 0 0 0 0 -0.9814 -0.9749 2.0833 O 0 0 0 0 0 0 -1.9695 0.8195 1.1199 N 0 0 0 0 0 0 -0.9690 1.8262 1.1842 C 0 0 0 0 0 0 0.3692 1.6121 1.5952 C 0 0 0 0 0 0 1.2812 2.6832 1.6179 C 0 0 0 0 0 0 0.8674 3.9692 1.2283 C 0 0 0 0 0 0 -0.4593 4.1865 0.8120 C 0 0 0 0 0 0 -1.3871 3.1158 0.7852 C 0 0 0 0 0 0 -2.7019 3.2454 0.3825 O 0 0 0 0 0 0 -3.1849 4.5442 0.0713 C 0 0 0 0 0 0 -1.8626 -3.5627 0.8290 S 0 0 0 0 0 0 -5.6765 -2.7307 0.4836 C 0 0 0 0 0 0 -6.7062 -2.8704 1.4408 C 0 0 0 0 0 0 -7.9717 -2.3011 1.2013 C 0 0 0 0 0 0 -8.2137 -1.5960 0.0065 C 0 0 0 0 0 0 -7.1921 -1.4623 -0.9536 C 0 0 0 0 0 0 -5.9248 -2.0293 -0.7182 C 0 0 0 0 0 0 -3.1928 -11.3870 -4.1150 H 0 0 0 0 0 0 -1.5041 -10.9171 -4.2865 H 0 0 0 0 0 0 -1.9868 -12.0241 -3.0008 H 0 0 0 0 0 0 -3.3418 -10.1842 -1.9377 H 0 0 0 0 0 0 -2.8642 -9.0886 -3.2098 H 0 0 0 0 0 0 -0.4729 -9.2925 -2.5048 H 0 0 0 0 0 0 -0.9577 -10.4037 -1.2141 H 0 0 0 0 0 0 1.0022 -9.2582 -0.7103 H 0 0 0 0 0 0 2.6370 -8.2212 0.7903 H 0 0 0 0 0 0 1.9862 -6.2904 2.2189 H 0 0 0 0 0 0 -0.3135 -5.4161 2.1427 H 0 0 0 0 0 0 -3.1456 -7.0648 0.4262 H 0 0 0 0 0 0 -2.8307 1.1749 0.7264 H 0 0 0 0 0 0 0.7273 0.6397 1.8954 H 0 0 0 0 0 0 2.3005 2.5144 1.9344 H 0 0 0 0 0 0 1.5696 4.7902 1.2462 H 0 0 0 0 0 0 -0.7392 5.1854 0.5153 H 0 0 0 0 0 0 -3.0864 5.2214 0.9209 H 0 0 0 0 0 0 -2.6666 4.9662 -0.7907 H 0 0 0 0 0 0 -4.2440 4.4831 -0.1792 H 0 0 0 0 0 0 -6.5315 -3.4155 2.3575 H 0 0 0 0 0 0 -8.7580 -2.4054 1.9349 H 0 0 0 0 0 0 -9.1849 -1.1580 -0.1737 H 0 0 0 0 0 0 -7.3823 -0.9230 -1.8702 H 0 0 0 0 0 0 -5.1490 -1.9264 -1.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 31 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 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 29 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC03859297 > 54.1111 > 5.27527e-05 > 1 $$$$ ZINC03859363 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -11.8821 7.8724 -1.2936 C 0 0 0 0 0 0 -10.8293 8.7158 -0.6048 C 0 0 0 0 0 0 -11.1428 10.0155 -0.1574 C 0 0 0 0 0 0 -10.1633 10.7946 0.4878 C 0 0 0 0 0 0 -8.8683 10.2776 0.6865 C 0 0 0 0 0 0 -8.5452 8.9805 0.2359 C 0 0 0 0 0 0 -9.5323 8.1999 -0.4026 C 0 0 0 0 0 0 -7.1549 8.4186 0.4734 C 0 0 0 0 0 0 -6.7778 7.4794 -0.5259 O 0 0 0 0 0 0 -5.5469 6.8698 -0.4208 C 0 0 0 0 0 0 -5.2103 5.9392 -1.4226 C 0 0 0 0 0 0 -3.9735 5.2669 -1.3980 C 0 0 0 0 0 0 -3.0501 5.5061 -0.3586 C 0 0 0 0 0 0 -3.3778 6.4465 0.6397 C 0 0 0 0 0 0 -4.6141 7.1214 0.6154 C 0 0 0 0 0 0 -1.7406 4.8307 -0.3226 C 0 0 0 0 0 0 -0.7198 5.7022 -0.3810 O 0 0 0 0 0 0 -1.5114 3.4936 -0.3178 C 0 0 0 0 0 0 0.0875 5.2315 -0.2348 H 0 0 0 0 0 0 -0.1608 2.8083 -0.4028 C 0 0 2 0 0 0 0.2833 3.0751 -1.3637 H 0 0 0 0 0 0 -0.4583 1.3738 -0.4248 N 0 0 0 0 0 0 -1.7734 1.0922 -0.3145 C 0 0 0 0 0 0 -2.3149 -0.0123 -0.2707 O 0 0 0 0 0 0 -2.5153 2.4264 -0.2423 C 0 0 0 0 0 0 -3.7359 2.5351 -0.1161 O 0 0 0 0 0 0 0.6781 0.4523 -0.5938 C 0 0 0 0 0 0 0.3597 -0.9415 -1.0382 C 0 0 0 0 0 0 -0.1751 -1.4730 -2.1799 C 0 0 0 0 0 0 -0.2230 -2.8807 -1.9823 C 0 0 0 0 0 0 0.2892 -3.1038 -0.7361 C 0 0 0 0 0 0 0.6545 -1.9315 -0.1501 O 0 0 0 0 0 0 0.7823 3.2003 0.7292 C 0 0 0 0 0 0 0.4744 2.8837 2.0714 C 0 0 0 0 0 0 1.3533 3.2588 3.1056 C 0 0 0 0 0 0 2.5427 3.9507 2.8074 C 0 0 0 0 0 0 2.8538 4.2654 1.4704 C 0 0 0 0 0 0 1.9776 3.8904 0.4356 C 0 0 0 0 0 0 3.9994 4.9344 1.1621 O 0 0 0 0 0 0 -12.4190 7.2694 -0.5610 H 0 0 0 0 0 0 -12.6029 8.4996 -1.8188 H 0 0 0 0 0 0 -11.4262 7.2020 -2.0228 H 0 0 0 0 0 0 -12.1344 10.4187 -0.3049 H 0 0 0 0 0 0 -10.4063 11.7894 0.8318 H 0 0 0 0 0 0 -8.1231 10.8799 1.1851 H 0 0 0 0 0 0 -9.2884 7.2018 -0.7380 H 0 0 0 0 0 0 -7.1501 7.9444 1.4559 H 0 0 0 0 0 0 -6.4402 9.2430 0.4904 H 0 0 0 0 0 0 -5.9119 5.7390 -2.2188 H 0 0 0 0 0 0 -3.7418 4.5592 -2.1795 H 0 0 0 0 0 0 -2.6735 6.6531 1.4320 H 0 0 0 0 0 0 -4.8199 7.8283 1.4036 H 0 0 0 0 0 0 1.3822 0.8874 -1.3033 H 0 0 0 0 0 0 1.2096 0.4051 0.3576 H 0 0 0 0 0 0 -0.5038 -0.9179 -3.0459 H 0 0 0 0 0 0 -0.5929 -3.6346 -2.6618 H 0 0 0 0 0 0 0.4547 -3.9891 -0.1393 H 0 0 0 0 0 0 -0.4347 2.3534 2.3194 H 0 0 0 0 0 0 1.1143 3.0153 4.1310 H 0 0 0 0 0 0 3.2067 4.2326 3.6115 H 0 0 0 0 0 0 2.2388 4.1350 -0.5846 H 0 0 0 0 0 0 4.5360 5.1423 1.9119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 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 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03859363 > 20_R_22_18_33_21 > 35.8928 > 0.000101554 > 1 > 20_R_22_18_33_21 $$$$ ZINC03859363 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -11.2125 9.9959 -1.9808 C 0 0 0 0 0 0 -10.3744 9.8962 -0.7232 C 0 0 0 0 0 0 -10.6502 10.7292 0.3803 C 0 0 0 0 0 0 -9.8733 10.6300 1.5504 C 0 0 0 0 0 0 -8.8183 9.6994 1.6202 C 0 0 0 0 0 0 -8.5320 8.8669 0.5180 C 0 0 0 0 0 0 -9.3188 8.9638 -0.6496 C 0 0 0 0 0 0 -7.4080 7.8501 0.6085 C 0 0 0 0 0 0 -6.8499 7.5497 -0.6651 O 0 0 0 0 0 0 -5.8279 6.6288 -0.7323 C 0 0 0 0 0 0 -5.3071 6.3485 -2.0093 C 0 0 0 0 0 0 -4.2622 5.4194 -2.1757 C 0 0 0 0 0 0 -3.7050 4.7525 -1.0616 C 0 0 0 0 0 0 -4.2343 5.0261 0.2225 C 0 0 0 0 0 0 -5.2818 5.9542 0.3865 C 0 0 0 0 0 0 -2.6017 3.7695 -1.2871 C 0 0 0 0 0 0 -2.2799 3.3863 -2.4142 O 0 0 0 0 0 0 -1.8130 3.2597 -0.0692 C 0 0 2 0 0 0 -1.8054 4.0033 0.7259 H 0 0 0 0 0 0 -0.3795 2.7876 -0.4114 C 0 0 2 0 0 0 -0.0160 3.2508 -1.3313 H 0 0 0 0 0 0 -0.4900 1.3405 -0.6446 N 0 0 0 0 0 0 -1.6274 0.8031 -0.1606 C 0 0 0 0 0 0 -1.9918 -0.3721 -0.1817 O 0 0 0 0 0 0 -2.4557 1.9640 0.3785 C 0 0 0 0 0 0 -3.4580 1.8858 1.0930 O 0 0 0 0 0 0 0.6453 0.6567 -1.2811 C 0 0 0 0 0 0 0.8400 -0.7739 -0.8915 C 0 0 0 0 0 0 0.6598 -1.9649 -1.5384 C 0 0 0 0 0 0 1.0246 -2.9813 -0.6127 C 0 0 0 0 0 0 1.4029 -2.3339 0.5289 C 0 0 0 0 0 0 1.3007 -0.9861 0.3732 O 0 0 0 0 0 0 0.5893 3.1753 0.7077 C 0 0 0 0 0 0 1.0073 2.2587 1.7021 C 0 0 0 0 0 0 1.8908 2.6690 2.7189 C 0 0 0 0 0 0 2.3608 3.9952 2.7572 C 0 0 0 0 0 0 1.9448 4.9130 1.7741 C 0 0 0 0 0 0 1.0640 4.5034 0.7564 C 0 0 0 0 0 0 2.3860 6.2018 1.7968 O 0 0 0 0 0 0 -12.0545 9.3055 -1.9271 H 0 0 0 0 0 0 -11.6025 11.0057 -2.1111 H 0 0 0 0 0 0 -10.6206 9.7483 -2.8625 H 0 0 0 0 0 0 -11.4588 11.4446 0.3351 H 0 0 0 0 0 0 -10.0880 11.2675 2.3957 H 0 0 0 0 0 0 -8.2291 9.6268 2.5226 H 0 0 0 0 0 0 -9.1079 8.3187 -1.4907 H 0 0 0 0 0 0 -7.8124 6.9451 1.0644 H 0 0 0 0 0 0 -6.6314 8.2439 1.2662 H 0 0 0 0 0 0 -5.7183 6.8523 -2.8721 H 0 0 0 0 0 0 -3.8889 5.2246 -3.1717 H 0 0 0 0 0 0 -3.8663 4.5246 1.1051 H 0 0 0 0 0 0 -5.6533 6.1254 1.3852 H 0 0 0 0 0 0 0.5005 0.7145 -2.3601 H 0 0 0 0 0 0 1.5658 1.2035 -1.0738 H 0 0 0 0 0 0 0.2981 -2.0898 -2.5486 H 0 0 0 0 0 0 1.0055 -4.0513 -0.7605 H 0 0 0 0 0 0 1.7517 -2.6624 1.4974 H 0 0 0 0 0 0 0.6654 1.2331 1.7036 H 0 0 0 0 0 0 2.2085 1.9624 3.4722 H 0 0 0 0 0 0 3.0374 4.2946 3.5441 H 0 0 0 0 0 0 0.7556 5.2214 0.0096 H 0 0 0 0 0 0 2.9848 6.3879 2.5035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 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 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03859363 > 18_S_25_16_20_19 > 20_S_22_33_18_21 > 12.7996 > 9.42929e-05 > 1 > 18_S_25_16_20_19 > 20_S_22_33_18_21 $$$$ ZINC03859407 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.1679 6.7092 -0.3563 C 0 0 0 0 0 0 3.5635 5.5776 0.3817 C 0 0 0 0 0 0 2.6947 4.4746 0.4989 C 0 0 0 0 0 0 1.4232 4.4911 -0.1172 C 0 0 0 0 0 0 1.0398 5.6289 -0.8617 C 0 0 0 0 0 0 1.9059 6.7338 -0.9795 C 0 0 0 0 0 0 0.5193 3.3407 0.0211 C 0 0 0 0 0 0 -0.9013 3.3146 0.1908 C 0 0 0 0 0 0 -1.1891 1.9764 0.2269 C 0 0 0 0 0 0 -0.0097 1.2706 0.1052 N 0 0 0 0 0 0 1.0335 2.1193 -0.0112 N 0 0 0 0 0 0 0.1888 -0.1367 0.1026 C 0 0 0 0 0 0 -0.9007 -1.0173 -0.0948 C 0 0 0 0 0 0 -0.7018 -2.4123 -0.0928 C 0 0 0 0 0 0 0.5873 -2.9417 0.1052 C 0 0 0 0 0 0 1.6788 -2.0746 0.2987 C 0 0 0 0 0 0 1.4807 -0.6799 0.2965 C 0 0 0 0 0 0 -1.7973 4.4412 0.2766 C 0 0 0 0 0 0 -3.1326 4.4716 0.0718 C 0 0 0 0 0 0 -3.9362 5.6786 0.2146 C 0 0 0 0 0 0 -3.4802 6.7773 0.5332 O 0 0 0 0 0 0 -5.2440 5.4572 -0.0548 N 0 0 0 0 0 0 -5.5982 4.1979 -0.4309 C 0 0 0 0 0 0 -7.0962 3.5988 -0.8612 S 0 0 0 0 0 0 -4.1977 3.1768 -0.4338 S 0 0 0 0 0 0 -6.2319 6.5500 0.0797 C 0 0 0 0 0 0 -6.8386 6.5980 1.4952 C 0 0 0 0 0 0 -7.8681 7.7234 1.6580 C 0 0 0 0 0 0 -8.4713 7.7575 3.0706 C 0 0 0 0 0 0 -9.5098 8.8821 3.2508 C 0 0 0 0 0 0 -10.1164 8.9174 4.6564 C 0 0 0 0 0 0 -9.7356 8.0684 5.4925 O 0 0 0 0 0 0 3.8318 7.5569 -0.4452 H 0 0 0 0 0 0 4.5317 5.5542 0.8600 H 0 0 0 0 0 0 3.0011 3.6081 1.0673 H 0 0 0 0 0 0 0.0786 5.6567 -1.3531 H 0 0 0 0 0 0 1.6005 7.6001 -1.5484 H 0 0 0 0 0 0 -2.1312 1.4685 0.3530 H 0 0 0 0 0 0 -1.8977 -0.6396 -0.2591 H 0 0 0 0 0 0 -1.5398 -3.0770 -0.2454 H 0 0 0 0 0 0 0.7394 -4.0116 0.1066 H 0 0 0 0 0 0 2.6703 -2.4763 0.4494 H 0 0 0 0 0 0 2.3277 -0.0261 0.4476 H 0 0 0 0 0 0 -1.3507 5.3775 0.5872 H 0 0 0 0 0 0 -5.7653 7.5123 -0.1399 H 0 0 0 0 0 0 -7.0254 6.4671 -0.6639 H 0 0 0 0 0 0 -7.3176 5.6463 1.7298 H 0 0 0 0 0 0 -6.0455 6.7340 2.2323 H 0 0 0 0 0 0 -7.4002 8.6850 1.4440 H 0 0 0 0 0 0 -8.6698 7.5976 0.9292 H 0 0 0 0 0 0 -8.9435 6.7999 3.2958 H 0 0 0 0 0 0 -7.6791 7.8848 3.8100 H 0 0 0 0 0 0 -9.0559 9.8539 3.0606 H 0 0 0 0 0 0 -10.3267 8.7638 2.5401 H 0 0 0 0 0 0 -10.9639 9.8106 4.8651 O 0 5 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 11 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 9 38 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 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 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 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03859407 > 15.627 > 7.75572e-05 > 1 $$$$ ZINC03859467 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.5828 3.3157 1.6308 C 0 0 0 0 0 0 2.4200 1.8109 1.5710 C 0 0 0 0 0 0 1.3613 1.1868 2.2605 C 0 0 0 0 0 0 1.2128 -0.2127 2.2098 C 0 0 0 0 0 0 2.1128 -1.0034 1.4627 C 0 0 0 0 0 0 3.1858 -0.3725 0.7880 C 0 0 0 0 0 0 3.3346 1.0275 0.8392 C 0 0 0 0 0 0 1.9423 -2.4952 1.4332 C 0 0 0 0 0 0 1.4947 -3.0948 2.4082 O 0 0 0 0 0 0 2.2867 -3.0728 0.2720 N 0 0 0 0 0 0 2.2272 -4.4292 -0.0872 C 0 0 0 0 0 0 1.2973 -5.2955 0.3946 C 0 0 0 0 0 0 1.1465 -6.7469 0.1608 C 0 0 0 0 0 0 -0.1540 -7.2695 -0.0033 C 0 0 0 0 0 0 -0.3521 -8.6444 -0.2359 C 0 0 0 0 0 0 0.7525 -9.5137 -0.3021 C 0 0 0 0 0 0 2.0573 -9.0082 -0.1288 C 0 0 0 0 0 0 2.2484 -7.6310 0.0951 C 0 0 0 0 0 0 3.1495 -9.8354 -0.1873 O 0 0 0 0 0 0 3.2155 -10.8673 0.7135 C 0 0 0 0 0 0 3.1464 -10.6298 2.1037 C 0 0 0 0 0 0 3.2241 -11.7051 3.0105 C 0 0 0 0 0 0 3.3771 -13.0209 2.5314 C 0 0 0 0 0 0 3.4542 -13.2602 1.1453 C 0 0 0 0 0 0 3.3758 -12.1842 0.2393 C 0 0 0 0 0 0 3.2154 -4.8325 -1.0776 C 0 0 0 0 0 0 2.9826 -5.4443 -2.1149 O 0 0 0 0 0 0 4.4471 -4.4135 -0.7582 N 0 0 0 0 0 0 5.6267 -4.6774 -1.5700 C 0 0 0 0 0 0 6.8556 -3.9546 -1.0020 C 0 0 0 0 0 0 8.1237 -4.2225 -1.8265 C 0 0 0 0 0 0 9.2672 -3.5178 -1.2829 N 0 0 0 0 0 0 9.5687 -2.1700 -1.4361 C 0 0 0 0 0 0 10.7402 -1.9471 -0.7487 C 0 0 0 0 0 0 11.1717 -3.1374 -0.1703 N 0 0 0 0 0 0 10.2544 -4.0245 -0.5303 C 0 0 0 0 0 0 3.2050 3.5929 2.4820 H 0 0 0 0 0 0 3.0531 3.6944 0.7228 H 0 0 0 0 0 0 1.6156 3.8078 1.7378 H 0 0 0 0 0 0 0.6611 1.7762 2.8354 H 0 0 0 0 0 0 0.4018 -0.6842 2.7482 H 0 0 0 0 0 0 3.9131 -0.9497 0.2368 H 0 0 0 0 0 0 4.1581 1.4982 0.3211 H 0 0 0 0 0 0 2.6638 -2.4608 -0.4341 H 0 0 0 0 0 0 0.5559 -4.9112 1.0791 H 0 0 0 0 0 0 -1.0100 -6.6114 0.0411 H 0 0 0 0 0 0 -1.3518 -9.0319 -0.3660 H 0 0 0 0 0 0 0.6014 -10.5681 -0.4817 H 0 0 0 0 0 0 3.2551 -7.2665 0.2280 H 0 0 0 0 0 0 3.0301 -9.6215 2.4735 H 0 0 0 0 0 0 3.1667 -11.5191 4.0731 H 0 0 0 0 0 0 3.4371 -13.8459 3.2268 H 0 0 0 0 0 0 3.5745 -14.2683 0.7762 H 0 0 0 0 0 0 3.4367 -12.3659 -0.8237 H 0 0 0 0 0 0 4.5655 -3.9761 0.1424 H 0 0 0 0 0 0 5.7996 -5.7550 -1.6036 H 0 0 0 0 0 0 5.4409 -4.3556 -2.5969 H 0 0 0 0 0 0 6.6662 -2.8806 -0.9702 H 0 0 0 0 0 0 7.0254 -4.2709 0.0285 H 0 0 0 0 0 0 8.3475 -5.2903 -1.8499 H 0 0 0 0 0 0 7.9850 -3.9058 -2.8611 H 0 0 0 0 0 0 8.9483 -1.4938 -2.0052 H 0 0 0 0 0 0 11.3014 -1.0313 -0.6270 H 0 0 0 0 0 0 10.3010 -5.0634 -0.2361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 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 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 19 1 0 0 0 18 49 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 36 64 1 0 0 0 M END > ZINC03859467 > 9.19755 > 0.00010865 > 1 $$$$ ZINC03859467 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.0672 3.2143 3.0907 C 0 0 0 0 0 0 0.2376 1.8321 2.4946 C 0 0 0 0 0 0 -0.6724 1.3633 1.5263 C 0 0 0 0 0 0 -0.5155 0.0778 0.9727 C 0 0 0 0 0 0 0.5582 -0.7486 1.3705 C 0 0 0 0 0 0 1.4605 -0.2778 2.3542 C 0 0 0 0 0 0 1.3033 1.0079 2.9082 C 0 0 0 0 0 0 0.7016 -2.1202 0.7762 C 0 0 0 0 0 0 -0.2861 -2.7525 0.4058 O 0 0 0 0 0 0 1.9694 -2.5271 0.6096 N 0 0 0 0 0 0 2.4514 -3.7266 0.0741 C 0 0 0 0 0 0 1.7569 -4.9004 0.0685 C 0 0 0 0 0 0 2.1777 -6.2539 -0.3509 C 0 0 0 0 0 0 1.2687 -7.0560 -1.0713 C 0 0 0 0 0 0 1.6453 -8.3358 -1.5233 C 0 0 0 0 0 0 2.9421 -8.8218 -1.2699 C 0 0 0 0 0 0 3.8577 -8.0377 -0.5427 C 0 0 0 0 0 0 3.4640 -6.7676 -0.0698 C 0 0 0 0 0 0 5.1412 -8.4881 -0.3640 O 0 0 0 0 0 0 5.5543 -8.7231 0.9196 C 0 0 0 0 0 0 6.3081 -7.7504 1.6091 C 0 0 0 0 0 0 6.7602 -8.0046 2.9185 C 0 0 0 0 0 0 6.4654 -9.2346 3.5381 C 0 0 0 0 0 0 5.7166 -10.2088 2.8494 C 0 0 0 0 0 0 5.2624 -9.9539 1.5408 C 0 0 0 0 0 0 3.7982 -3.5702 -0.4543 C 0 0 0 0 0 0 4.6850 -2.9302 0.1068 O 0 0 0 0 0 0 3.9871 -4.1568 -1.6435 N 0 0 0 0 0 0 5.2647 -4.2322 -2.3434 C 0 0 0 0 0 0 6.1173 -5.3625 -1.7445 C 0 0 0 0 0 0 7.5024 -5.5419 -2.3777 C 0 0 0 0 0 0 8.2768 -6.5529 -1.6458 N 0 0 0 0 0 0 9.3765 -6.3443 -0.8508 C 0 0 0 0 0 0 9.7319 -7.5686 -0.3416 C 0 0 0 0 0 0 7.9587 -7.8564 -1.6517 C 0 0 0 0 0 0 -0.9863 3.4931 3.1312 H 0 0 0 0 0 0 0.4627 3.2541 4.1060 H 0 0 0 0 0 0 0.5946 3.9529 2.4867 H 0 0 0 0 0 0 -1.4975 1.9842 1.2070 H 0 0 0 0 0 0 -1.2248 -0.2764 0.2372 H 0 0 0 0 0 0 2.2725 -0.8982 2.7046 H 0 0 0 0 0 0 1.9992 1.3568 3.6580 H 0 0 0 0 0 0 2.6877 -1.8485 0.8207 H 0 0 0 0 0 0 0.7562 -4.8985 0.4749 H 0 0 0 0 0 0 0.2739 -6.6881 -1.2851 H 0 0 0 0 0 0 0.9385 -8.9402 -2.0745 H 0 0 0 0 0 0 3.2303 -9.7966 -1.6357 H 0 0 0 0 0 0 4.1639 -6.1742 0.4985 H 0 0 0 0 0 0 6.5261 -6.8008 1.1445 H 0 0 0 0 0 0 7.3204 -7.2531 3.4570 H 0 0 0 0 0 0 6.8016 -9.4277 4.5478 H 0 0 0 0 0 0 5.4813 -11.1483 3.3301 H 0 0 0 0 0 0 4.6813 -10.7009 1.0188 H 0 0 0 0 0 0 3.1833 -4.6197 -2.0462 H 0 0 0 0 0 0 5.0741 -4.4136 -3.4019 H 0 0 0 0 0 0 5.7849 -3.2740 -2.2765 H 0 0 0 0 0 0 6.2421 -5.1804 -0.6757 H 0 0 0 0 0 0 5.5649 -6.2952 -1.8408 H 0 0 0 0 0 0 7.4239 -5.8508 -3.4215 H 0 0 0 0 0 0 8.0577 -4.6026 -2.3572 H 0 0 0 0 0 0 9.8101 -5.3623 -0.6969 H 0 0 0 0 0 0 10.5315 -7.8501 0.3341 H 0 0 0 0 0 0 7.1305 -8.3122 -2.1721 H 0 0 0 0 0 0 8.8350 -8.4740 -0.8487 N 0 3 0 0 0 0 8.8189 -9.4656 -0.6282 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 26 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 19 1 0 0 0 18 48 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 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 28 29 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 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 35 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 64 1 0 0 0 35 63 1 0 0 0 35 64 2 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03859467 > 28.9388 > 8.79145e-05 > 1 $$$$ ZINC03859672 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.7263 3.6342 2.4738 C 0 0 0 0 0 0 -2.5616 3.0918 3.3039 C 0 0 0 0 0 0 -1.6169 2.5085 2.4188 O 0 0 0 0 0 0 -0.4456 2.0116 2.9482 C 0 0 0 0 0 0 -0.1613 1.9422 4.3348 C 0 0 0 0 0 0 1.0668 1.4200 4.7855 C 0 0 0 0 0 0 2.0241 0.9608 3.8626 C 0 0 0 0 0 0 1.7518 1.0194 2.4778 C 0 0 0 0 0 0 0.5180 1.5463 2.0319 C 0 0 0 0 0 0 2.7271 0.5691 1.5279 N 0 0 0 0 0 0 3.6315 1.5036 1.0966 C 0 0 0 0 0 0 3.6552 2.6226 1.6134 O 0 0 0 0 0 0 4.5734 1.1060 0.0303 C 0 0 0 0 0 0 5.4527 1.9425 -0.5831 C 0 0 0 0 0 0 5.6145 3.4032 -0.4829 C 0 0 0 0 0 0 4.5277 4.2918 -0.6314 C 0 0 0 0 0 0 4.7237 5.6847 -0.5599 C 0 0 0 0 0 0 6.0194 6.2166 -0.3490 C 0 0 0 0 0 0 7.1013 5.3259 -0.2122 C 0 0 0 0 0 0 6.9043 3.9335 -0.2820 C 0 0 0 0 0 0 6.3064 7.5614 -0.2701 O 0 0 0 0 0 0 5.2377 8.4900 -0.4296 C 0 0 0 0 0 0 5.6909 9.9358 -0.3397 C 0 0 0 0 0 0 6.9615 10.2761 0.1729 C 0 0 0 0 0 0 7.3504 11.6276 0.2570 C 0 0 0 0 0 0 6.4687 12.6423 -0.1664 C 0 0 0 0 0 0 5.1924 12.3167 -0.6752 C 0 0 0 0 0 0 4.8135 10.9591 -0.7559 C 0 0 0 0 0 0 4.2472 13.3984 -1.1240 C 0 0 0 0 0 0 3.1242 13.0667 -1.5669 O 0 0 0 0 0 0 4.5714 -0.3054 -0.3574 C 0 0 0 0 0 0 5.3460 -0.8096 -1.1706 O 0 0 0 0 0 0 3.6472 -1.0848 0.2063 N 0 0 0 0 0 0 2.7040 -0.7427 1.1096 C 0 0 0 0 0 0 1.6594 -1.9523 1.6010 S 0 0 0 0 0 0 -4.4807 4.0940 3.1120 H 0 0 0 0 0 0 -3.3808 4.3881 1.7660 H 0 0 0 0 0 0 -4.2055 2.8365 1.9062 H 0 0 0 0 0 0 -2.9301 2.3472 4.0110 H 0 0 0 0 0 0 -2.1040 3.9055 3.8689 H 0 0 0 0 0 0 -0.8683 2.2856 5.0740 H 0 0 0 0 0 0 1.2767 1.3766 5.8440 H 0 0 0 0 0 0 2.9656 0.5701 4.2202 H 0 0 0 0 0 0 0.3011 1.6029 0.9755 H 0 0 0 0 0 0 6.1009 1.5167 -1.3370 H 0 0 0 0 0 0 3.5305 3.9127 -0.7968 H 0 0 0 0 0 0 3.8617 6.3246 -0.6702 H 0 0 0 0 0 0 8.0936 5.7218 -0.0541 H 0 0 0 0 0 0 7.7535 3.2746 -0.1773 H 0 0 0 0 0 0 4.7636 8.3447 -1.4018 H 0 0 0 0 0 0 4.4836 8.3292 0.3422 H 0 0 0 0 0 0 7.6399 9.5038 0.5023 H 0 0 0 0 0 0 8.3218 11.8912 0.6463 H 0 0 0 0 0 0 6.7568 13.6824 -0.1055 H 0 0 0 0 0 0 3.8341 10.7177 -1.1442 H 0 0 0 0 0 0 3.6458 -2.0486 -0.0887 H 0 0 0 0 0 0 4.6147 14.5918 -1.0388 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC03859672 > 11.0774 > 9.17607e-05 > 1 $$$$ ZINC03859717 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.7524 -6.3759 -3.4679 C 0 0 0 0 0 0 -3.0040 -5.5368 -3.1844 C 0 0 0 0 0 0 -2.6814 -4.0511 -2.9729 C 0 0 0 0 0 0 -3.9359 -3.2112 -2.6868 C 0 0 0 0 0 0 -3.5849 -1.8175 -2.4567 N 0 0 0 0 0 0 -3.5273 -0.8608 -3.3910 C 0 0 0 0 0 0 -3.8023 -1.0867 -4.5682 O 0 0 0 0 0 0 -3.1150 0.4873 -2.9259 C 0 0 0 0 0 0 -3.7701 1.7086 -3.2571 C 0 0 0 0 0 0 -3.0964 2.8194 -2.6906 C 0 0 0 0 0 0 -3.4784 4.1218 -2.8125 N 0 0 0 0 0 0 -4.6024 4.2908 -3.5517 C 0 0 0 0 0 0 -5.0989 5.5956 -3.7543 C 0 0 0 0 0 0 -6.2607 5.8257 -4.5135 C 0 0 0 0 0 0 -6.9460 4.7405 -5.0848 C 0 0 0 0 0 0 -6.4650 3.4326 -4.8926 C 0 0 0 0 0 0 -5.3023 3.1830 -4.1344 C 0 0 0 0 0 0 -4.8826 1.9013 -3.9791 N 0 0 0 0 0 0 -2.0005 2.2948 -2.0157 N 0 0 0 0 0 0 -2.0422 0.8983 -2.1619 C 0 0 0 0 0 0 -1.0591 0.1026 -1.6620 N 0 0 0 0 0 0 -1.1690 -0.6978 -0.5946 C 0 0 0 0 0 0 -2.2509 -0.9865 -0.0844 O 0 0 0 0 0 0 0.1268 -1.2126 -0.1946 C 0 0 0 0 0 0 0.5301 -1.3826 1.0841 C 0 0 0 0 0 0 -0.1255 -1.0217 2.3581 C 0 0 0 0 0 0 -0.9496 0.1179 2.5106 C 0 0 0 0 0 0 -1.5540 0.4070 3.7495 C 0 0 0 0 0 0 -1.3416 -0.4401 4.8527 C 0 0 0 0 0 0 -0.5241 -1.5767 4.7132 C 0 0 0 0 0 0 0.0781 -1.8636 3.4726 C 0 0 0 0 0 0 -1.0340 3.0827 -1.2563 C 0 0 0 0 0 0 0.4079 2.7138 -1.5751 C 0 0 0 0 0 0 1.2596 2.2333 -0.5567 C 0 0 0 0 0 0 2.5811 1.8538 -0.8607 C 0 0 0 0 0 0 3.0578 1.9580 -2.1816 C 0 0 0 0 0 0 2.2137 2.4441 -3.1987 C 0 0 0 0 0 0 0.8916 2.8228 -2.8962 C 0 0 0 0 0 0 -1.2421 -6.0316 -4.3681 H 0 0 0 0 0 0 -1.0449 -6.3233 -2.6398 H 0 0 0 0 0 0 -2.0125 -7.4245 -3.6156 H 0 0 0 0 0 0 -3.5099 -5.9315 -2.3023 H 0 0 0 0 0 0 -3.7039 -5.6432 -4.0145 H 0 0 0 0 0 0 -2.1803 -3.6602 -3.8601 H 0 0 0 0 0 0 -1.9769 -3.9455 -2.1464 H 0 0 0 0 0 0 -4.4421 -3.5841 -1.7960 H 0 0 0 0 0 0 -4.6504 -3.2951 -3.5084 H 0 0 0 0 0 0 -3.3336 -1.5453 -1.5087 H 0 0 0 0 0 0 -4.5758 6.4333 -3.3178 H 0 0 0 0 0 0 -6.6234 6.8334 -4.6564 H 0 0 0 0 0 0 -7.8389 4.9070 -5.6701 H 0 0 0 0 0 0 -6.9934 2.6000 -5.3336 H 0 0 0 0 0 0 -0.1145 0.3396 -1.9346 H 0 0 0 0 0 0 0.8115 -1.5121 -0.9748 H 0 0 0 0 0 0 1.5090 -1.8216 1.2100 H 0 0 0 0 0 0 -1.1254 0.7876 1.6835 H 0 0 0 0 0 0 -2.1846 1.2782 3.8514 H 0 0 0 0 0 0 -1.8080 -0.2207 5.8024 H 0 0 0 0 0 0 -0.3622 -2.2322 5.5565 H 0 0 0 0 0 0 0.6968 -2.7443 3.3791 H 0 0 0 0 0 0 -1.1796 4.1422 -1.4703 H 0 0 0 0 0 0 -1.2434 2.9429 -0.1955 H 0 0 0 0 0 0 0.9032 2.1435 0.4602 H 0 0 0 0 0 0 3.2305 1.4851 -0.0793 H 0 0 0 0 0 0 4.0733 1.6704 -2.4144 H 0 0 0 0 0 0 2.5806 2.5277 -4.2119 H 0 0 0 0 0 0 0.2454 3.1899 -3.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 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 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 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 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03859717 > 58.8483 > 6.59768e-05 > 1 $$$$ ZINC03859719 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.9965 2.0205 1.1247 C 0 0 0 0 0 0 -9.8292 1.2119 0.5562 C 0 0 0 0 0 0 -8.7542 1.2675 1.4825 O 0 0 0 0 0 0 -7.5713 0.6455 1.1478 C 0 0 0 0 0 0 -6.4965 0.7991 2.0454 C 0 0 0 0 0 0 -5.2475 0.2039 1.7870 C 0 0 0 0 0 0 -5.0599 -0.5673 0.6185 C 0 0 0 0 0 0 -6.1317 -0.7261 -0.2878 C 0 0 0 0 0 0 -7.3779 -0.1254 -0.0255 C 0 0 0 0 0 0 -3.7877 -1.1677 0.3433 N 0 0 0 0 0 0 -2.9247 -0.4364 -0.4302 C 0 0 0 0 0 0 -3.2264 0.7069 -0.7788 O 0 0 0 0 0 0 -1.6375 -1.0603 -0.7991 C 0 0 0 0 0 0 -0.7309 -0.5238 -1.6588 C 0 0 0 0 0 0 -0.8219 0.6624 -2.5272 C 0 0 0 0 0 0 -1.9122 0.8703 -3.3991 C 0 0 0 0 0 0 -1.9518 1.9963 -4.2439 C 0 0 0 0 0 0 -0.8901 2.9337 -4.2398 C 0 0 0 0 0 0 0.1986 2.7175 -3.3732 C 0 0 0 0 0 0 0.2369 1.5921 -2.5278 C 0 0 0 0 0 0 -0.8396 4.0565 -5.0362 O 0 0 0 0 0 0 -1.9018 4.2750 -5.9603 C 0 0 0 0 0 0 -1.7068 5.5210 -6.8042 C 0 0 0 0 0 0 -0.7727 6.5149 -6.4404 C 0 0 0 0 0 0 -0.6231 7.6682 -7.2357 C 0 0 0 0 0 0 -1.4100 7.8330 -8.3934 C 0 0 0 0 0 0 -2.3529 6.8500 -8.7652 C 0 0 0 0 0 0 -2.4939 5.6980 -7.9614 C 0 0 0 0 0 0 -3.1979 7.0250 -9.9982 C 0 0 0 0 0 0 -4.0237 6.1304 -10.2901 O 0 0 0 0 0 0 -1.3161 -2.3353 -0.1566 C 0 0 0 0 0 0 -0.2481 -2.9341 -0.2833 O 0 0 0 0 0 0 -2.2693 -2.8884 0.5948 N 0 0 0 0 0 0 -3.5024 -2.4098 0.8654 C 0 0 0 0 0 0 -4.4975 -3.3791 1.7959 S 0 0 0 0 0 0 -11.3224 1.6140 2.0822 H 0 0 0 0 0 0 -10.7086 3.0601 1.2821 H 0 0 0 0 0 0 -11.8485 2.0071 0.4452 H 0 0 0 0 0 0 -9.5268 1.6309 -0.4050 H 0 0 0 0 0 0 -10.1415 0.1786 0.3975 H 0 0 0 0 0 0 -6.6336 1.3874 2.9405 H 0 0 0 0 0 0 -4.4383 0.3439 2.4880 H 0 0 0 0 0 0 -6.0034 -1.3054 -1.1901 H 0 0 0 0 0 0 -8.1698 -0.2700 -0.7435 H 0 0 0 0 0 0 0.1830 -1.0772 -1.8273 H 0 0 0 0 0 0 -2.7317 0.1682 -3.4264 H 0 0 0 0 0 0 -2.8094 2.1173 -4.8879 H 0 0 0 0 0 0 1.0142 3.4253 -3.3642 H 0 0 0 0 0 0 1.0873 1.4489 -1.8778 H 0 0 0 0 0 0 -1.9869 3.4210 -6.6344 H 0 0 0 0 0 0 -2.8471 4.3799 -5.4258 H 0 0 0 0 0 0 -0.1701 6.3956 -5.5528 H 0 0 0 0 0 0 0.0917 8.4290 -6.9619 H 0 0 0 0 0 0 -1.3036 8.7144 -9.0101 H 0 0 0 0 0 0 -3.2195 4.9512 -8.2510 H 0 0 0 0 0 0 -2.0448 -3.7833 1.0009 H 0 0 0 0 0 0 -3.0474 8.0576 -10.6891 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 M CHG 1 57 -1 M END > ZINC03859719 > 6.30205 > 7.84109e-05 > 1 $$$$ ZINC03859725 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.9059 9.2720 -0.7899 C 0 0 0 0 0 0 2.1940 7.9253 -0.9292 C 0 0 0 0 0 0 2.9487 6.9475 -0.2286 O 0 0 0 0 0 0 2.4722 5.6532 -0.1937 C 0 0 0 0 0 0 1.2967 5.2256 -0.8592 C 0 0 0 0 0 0 0.8728 3.8859 -0.7741 C 0 0 0 0 0 0 1.6056 2.9452 -0.0212 C 0 0 0 0 0 0 2.7812 3.3679 0.6343 C 0 0 0 0 0 0 3.2127 4.7086 0.5511 C 0 0 0 0 0 0 4.4777 5.1383 1.2676 C 0 0 0 0 0 0 1.1565 1.5502 0.0828 C 0 0 0 0 0 0 -0.1696 1.0312 0.2238 C 0 0 0 0 0 0 0.0227 -0.3244 0.2237 C 0 0 0 0 0 0 1.3752 -0.5750 0.1180 N 0 0 0 0 0 0 2.0635 0.5837 0.0482 N 0 0 0 0 0 0 2.0469 -1.8265 0.0908 C 0 0 0 0 0 0 1.3386 -3.0166 -0.1967 C 0 0 0 0 0 0 2.0060 -4.2574 -0.2192 C 0 0 0 0 0 0 3.3873 -4.3214 0.0441 C 0 0 0 0 0 0 4.1022 -3.1424 0.3272 C 0 0 0 0 0 0 3.4357 -1.9016 0.3492 C 0 0 0 0 0 0 -1.3982 1.7817 0.3164 C 0 0 0 0 0 0 -2.6695 1.3511 0.1592 C 0 0 0 0 0 0 -3.8292 2.2222 0.3000 C 0 0 0 0 0 0 -3.7608 3.4096 0.6209 O 0 0 0 0 0 0 -4.9901 1.5715 0.0531 N 0 0 0 0 0 0 -4.9117 0.2437 -0.2349 C 0 0 0 0 0 0 -6.1307 -0.8655 -0.5079 S 0 0 0 0 0 0 -3.2495 -0.2468 -0.2596 S 0 0 0 0 0 0 -6.2743 2.3031 0.0613 C 0 0 0 0 0 0 -6.6076 2.8539 -1.3379 C 0 0 0 0 0 0 -7.9362 3.6307 -1.3769 C 0 0 0 0 0 0 -8.2550 4.1828 -2.7685 C 0 0 0 0 0 0 -7.4516 3.9495 -3.6987 O 0 0 0 0 0 0 2.9884 9.5612 0.2579 H 0 0 0 0 0 0 3.9123 9.2248 -1.2060 H 0 0 0 0 0 0 2.3608 10.0569 -1.3139 H 0 0 0 0 0 0 2.1139 7.6604 -1.9846 H 0 0 0 0 0 0 1.1867 7.9986 -0.5159 H 0 0 0 0 0 0 0.6975 5.9048 -1.4458 H 0 0 0 0 0 0 -0.0208 3.5824 -1.2996 H 0 0 0 0 0 0 3.3500 2.6493 1.2063 H 0 0 0 0 0 0 5.1956 5.5381 0.5513 H 0 0 0 0 0 0 4.2493 5.9180 1.9944 H 0 0 0 0 0 0 4.9455 4.3059 1.7930 H 0 0 0 0 0 0 -0.6854 -1.1317 0.3124 H 0 0 0 0 0 0 0.2823 -2.9938 -0.4153 H 0 0 0 0 0 0 1.4573 -5.1607 -0.4434 H 0 0 0 0 0 0 3.8990 -5.2729 0.0248 H 0 0 0 0 0 0 5.1631 -3.1860 0.5261 H 0 0 0 0 0 0 3.9959 -1.0036 0.5672 H 0 0 0 0 0 0 -1.2937 2.8264 0.5804 H 0 0 0 0 0 0 -7.0937 1.6806 0.4214 H 0 0 0 0 0 0 -6.2373 3.1325 0.7699 H 0 0 0 0 0 0 -5.8066 3.5126 -1.6784 H 0 0 0 0 0 0 -6.6586 2.0388 -2.0617 H 0 0 0 0 0 0 -8.7633 2.9892 -1.0751 H 0 0 0 0 0 0 -7.9082 4.4705 -0.6838 H 0 0 0 0 0 0 -9.3138 4.8365 -2.8700 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 29 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 26 30 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03859725 > 6.58957 > 5.00912e-05 > 1 $$$$ ZINC03859726 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.3487 -2.4329 3.4018 C 0 0 0 0 0 0 -4.1757 -1.6065 2.8724 C 0 0 0 0 0 0 -4.5984 -0.2568 2.7720 O 0 0 0 0 0 0 -3.6962 0.6973 2.3480 C 0 0 0 0 0 0 -2.3715 0.4008 1.9401 C 0 0 0 0 0 0 -1.4944 1.4182 1.5127 C 0 0 0 0 0 0 -1.9561 2.7498 1.4905 C 0 0 0 0 0 0 -3.2674 3.0579 1.8950 C 0 0 0 0 0 0 -4.1487 2.0354 2.3227 C 0 0 0 0 0 0 -5.4493 2.2609 2.7217 O 0 0 0 0 0 0 -5.9636 3.5860 2.6678 C 0 0 0 0 0 0 -7.4247 3.6724 3.0730 C 0 0 0 0 0 0 -8.2056 2.5095 3.2502 C 0 0 0 0 0 0 -9.5658 2.6168 3.6067 C 0 0 0 0 0 0 -10.1650 3.8827 3.7881 C 0 0 0 0 0 0 -9.3789 5.0418 3.6096 C 0 0 0 0 0 0 -8.0191 4.9389 3.2535 C 0 0 0 0 0 0 -11.6190 3.9965 4.1630 C 0 0 0 0 0 0 -12.1126 5.1374 4.3122 O 0 0 0 0 0 0 -0.1383 1.0407 1.0762 C 0 0 0 0 0 0 1.0599 1.6176 1.3236 C 0 0 0 0 0 0 1.3614 2.7394 2.2284 C 0 0 0 0 0 0 0.5418 3.3015 2.9544 O 0 0 0 0 0 0 2.6746 3.0802 2.2088 N 0 0 0 0 0 0 3.4263 2.3051 1.4176 C 0 0 0 0 0 0 4.6396 2.4274 1.2432 O 0 0 0 0 0 0 2.5578 1.0527 0.6013 S 0 0 0 0 0 0 3.2136 4.1669 2.9725 C 0 0 0 0 0 0 2.6642 5.4668 2.8581 C 0 0 0 0 0 0 3.1919 6.5342 3.6096 C 0 0 0 0 0 0 4.2750 6.3163 4.4813 C 0 0 0 0 0 0 4.8298 5.0286 4.6023 C 0 0 0 0 0 0 4.3024 3.9590 3.8537 C 0 0 0 0 0 0 -5.6657 -2.0732 4.3811 H 0 0 0 0 0 0 -6.2056 -2.3650 2.7312 H 0 0 0 0 0 0 -5.0784 -3.4840 3.4994 H 0 0 0 0 0 0 -3.8721 -1.9841 1.8949 H 0 0 0 0 0 0 -3.3286 -1.6914 3.5547 H 0 0 0 0 0 0 -2.0078 -0.6142 1.9482 H 0 0 0 0 0 0 -1.3123 3.5509 1.1595 H 0 0 0 0 0 0 -3.5750 4.0913 1.8668 H 0 0 0 0 0 0 -5.3868 4.2316 3.3319 H 0 0 0 0 0 0 -5.8795 3.9785 1.6534 H 0 0 0 0 0 0 -7.7709 1.5304 3.1134 H 0 0 0 0 0 0 -10.1678 1.7296 3.7432 H 0 0 0 0 0 0 -9.8387 6.0101 3.7484 H 0 0 0 0 0 0 -7.4386 5.8384 3.1184 H 0 0 0 0 0 0 -0.1294 0.2095 0.3863 H 0 0 0 0 0 0 1.8273 5.6538 2.2004 H 0 0 0 0 0 0 2.7607 7.5206 3.5195 H 0 0 0 0 0 0 4.6779 7.1359 5.0585 H 0 0 0 0 0 0 5.6612 4.8596 5.2708 H 0 0 0 0 0 0 4.7440 2.9784 3.9597 H 0 0 0 0 0 0 -12.2866 2.9481 4.3106 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 54 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 27 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 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03859726 > 50.8017 > 0.000117574 > 1 $$$$ ZINC03859727 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.9849 5.3595 -0.0647 C 0 0 0 0 0 0 2.2731 3.8579 -0.0271 C 0 0 0 0 0 0 1.0347 3.1745 0.0763 O 0 0 0 0 0 0 1.0339 1.7961 0.1377 C 0 0 0 0 0 0 2.2093 1.0055 0.0882 C 0 0 0 0 0 0 2.1478 -0.4015 0.1532 C 0 0 0 0 0 0 0.8860 -1.0211 0.2694 C 0 0 0 0 0 0 -0.2877 -0.2481 0.3209 C 0 0 0 0 0 0 -0.2244 1.1647 0.2536 C 0 0 0 0 0 0 -1.3323 1.9845 0.2964 O 0 0 0 0 0 0 -2.6208 1.3926 0.4101 C 0 0 0 0 0 0 -3.7452 2.4127 0.4413 C 0 0 0 0 0 0 -5.0789 1.9659 0.5479 C 0 0 0 0 0 0 -6.1392 2.8936 0.5788 C 0 0 0 0 0 0 -5.8836 4.2799 0.5038 C 0 0 0 0 0 0 -4.5469 4.7231 0.3971 C 0 0 0 0 0 0 -3.4829 3.7982 0.3659 C 0 0 0 0 0 0 -7.0192 5.2682 0.5371 C 0 0 0 0 0 0 -6.7562 6.4899 0.4684 O 0 0 0 0 0 0 3.4078 -1.1610 0.0685 C 0 0 0 0 0 0 3.6244 -2.3686 -0.4980 C 0 0 0 0 0 0 4.9341 -3.0262 -0.4735 C 0 0 0 0 0 0 5.9296 -2.5490 0.0765 O 0 0 0 0 0 0 4.9351 -4.2144 -1.1264 N 0 0 0 0 0 0 3.7525 -4.5371 -1.6666 C 0 0 0 0 0 0 3.5177 -5.5687 -2.2972 O 0 0 0 0 0 0 2.4999 -3.3699 -1.4116 S 0 0 0 0 0 0 6.0952 -5.0485 -1.2328 C 0 0 0 0 0 0 6.5606 -5.4758 -2.4999 C 0 0 0 0 0 0 7.7001 -6.2966 -2.6026 C 0 0 0 0 0 0 8.3881 -6.6978 -1.4422 C 0 0 0 0 0 0 7.9348 -6.2782 -0.1777 C 0 0 0 0 0 0 6.7944 -5.4591 -0.0721 C 0 0 0 0 0 0 1.3536 5.6124 -0.9170 H 0 0 0 0 0 0 1.4643 5.6777 0.8389 H 0 0 0 0 0 0 2.9063 5.9357 -0.1442 H 0 0 0 0 0 0 2.9088 3.6273 0.8291 H 0 0 0 0 0 0 2.7972 3.5616 -0.9369 H 0 0 0 0 0 0 3.1789 1.4683 -0.0069 H 0 0 0 0 0 0 0.7971 -2.0934 0.3451 H 0 0 0 0 0 0 -1.2301 -0.7644 0.4163 H 0 0 0 0 0 0 -2.7982 0.7256 -0.4349 H 0 0 0 0 0 0 -2.6785 0.8040 1.3269 H 0 0 0 0 0 0 -5.2982 0.9110 0.6067 H 0 0 0 0 0 0 -7.1627 2.5558 0.6604 H 0 0 0 0 0 0 -4.3517 5.7846 0.3398 H 0 0 0 0 0 0 -2.4695 4.1623 0.2839 H 0 0 0 0 0 0 4.2431 -0.6932 0.5738 H 0 0 0 0 0 0 6.0435 -5.1825 -3.4026 H 0 0 0 0 0 0 8.0447 -6.6197 -3.5740 H 0 0 0 0 0 0 9.2627 -7.3269 -1.5221 H 0 0 0 0 0 0 8.4628 -6.5829 0.7140 H 0 0 0 0 0 0 6.4649 -5.1437 0.9077 H 0 0 0 0 0 0 -8.1895 4.8337 0.6326 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 54 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 27 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 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03859727 > 45.1526 > 0.000117761 > 1 $$$$ ZINC03859801 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.1026 -2.6109 -0.9880 C 0 0 0 0 0 0 -4.8029 -1.9882 -0.5220 C 0 0 0 0 0 0 -4.3047 -2.2703 0.7657 C 0 0 0 0 0 0 -3.0968 -1.6897 1.1988 C 0 0 0 0 0 0 -2.3790 -0.8123 0.3566 C 0 0 0 0 0 0 -2.8776 -0.5443 -0.9409 C 0 0 0 0 0 0 -4.0857 -1.1250 -1.3743 C 0 0 0 0 0 0 -1.0868 -0.2122 0.8331 C 0 0 0 0 0 0 -0.3795 -0.8105 1.6431 O 0 0 0 0 0 0 -0.8431 1.0246 0.3739 N 0 0 0 0 0 0 0.2349 1.8860 0.6172 C 0 0 0 0 0 0 1.4724 1.4667 1.0106 C 0 0 0 0 0 0 2.7484 2.0833 1.2523 C 0 0 0 0 0 0 3.8950 1.5875 1.8097 C 0 0 0 0 0 0 4.8519 2.6408 1.7859 C 0 0 0 0 0 0 4.2291 3.7111 1.2112 C 0 0 0 0 0 0 2.9457 3.3818 0.9001 O 0 0 0 0 0 0 4.6458 5.0868 0.9627 C 0 0 0 0 0 0 5.4124 5.7526 1.9463 C 0 0 0 0 0 0 5.7903 7.0971 1.7785 C 0 0 0 0 0 0 5.4094 7.7938 0.6198 C 0 0 0 0 0 0 4.6481 7.1433 -0.3680 C 0 0 0 0 0 0 4.2673 5.7913 -0.2164 C 0 0 0 0 0 0 3.4878 5.1559 -1.2970 N 0 3 0 0 0 0 2.5449 5.7896 -1.7581 O 0 0 0 0 0 0 3.8334 4.0447 -1.6859 O 0 5 0 0 0 0 -0.1618 3.2650 0.3506 C 0 0 0 0 0 0 -1.0300 3.5657 -0.4677 O 0 0 0 0 0 0 0.4074 4.1819 1.1358 N 0 0 0 0 0 0 0.1857 5.6154 1.0163 C 0 0 0 0 0 0 1.1184 6.3872 1.9593 C 0 0 0 0 0 0 0.9762 7.9088 1.8118 C 0 0 0 0 0 0 1.9128 8.6177 2.6618 N 0 0 0 0 0 0 1.9404 8.6343 4.0512 C 0 0 0 0 0 0 2.9932 9.4427 4.4156 C 0 0 0 0 0 0 3.6152 9.9392 3.2735 N 0 0 0 0 0 0 2.9193 9.4135 2.2742 C 0 0 0 0 0 0 -6.0996 -2.7567 -2.0686 H 0 0 0 0 0 0 -6.2591 -3.5828 -0.5191 H 0 0 0 0 0 0 -6.9425 -1.9654 -0.7302 H 0 0 0 0 0 0 -4.8433 -2.9348 1.4261 H 0 0 0 0 0 0 -2.7182 -1.9177 2.1857 H 0 0 0 0 0 0 -2.3374 0.0992 -1.6206 H 0 0 0 0 0 0 -4.4563 -0.9084 -2.3662 H 0 0 0 0 0 0 -1.5780 1.4576 -0.1707 H 0 0 0 0 0 0 1.5750 0.4023 1.1478 H 0 0 0 0 0 0 4.0296 0.5836 2.1867 H 0 0 0 0 0 0 5.8699 2.6246 2.1448 H 0 0 0 0 0 0 5.7021 5.2400 2.8532 H 0 0 0 0 0 0 6.3636 7.6010 2.5445 H 0 0 0 0 0 0 5.6964 8.8281 0.4950 H 0 0 0 0 0 0 4.3584 7.6804 -1.2600 H 0 0 0 0 0 0 1.1024 3.8556 1.7887 H 0 0 0 0 0 0 0.3614 5.9191 -0.0180 H 0 0 0 0 0 0 -0.8585 5.8402 1.2403 H 0 0 0 0 0 0 0.9175 6.0982 2.9915 H 0 0 0 0 0 0 2.1532 6.1114 1.7579 H 0 0 0 0 0 0 1.1508 8.2045 0.7759 H 0 0 0 0 0 0 -0.0340 8.2297 2.0689 H 0 0 0 0 0 0 1.2329 8.0859 4.6549 H 0 0 0 0 0 0 3.3450 9.7075 5.4027 H 0 0 0 0 0 0 3.1506 9.6090 1.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 2 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 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 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 37 62 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03859801 > -5.3757 > 5.10185e-05 > 1 $$$$ ZINC03859801 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -5.2729 -1.9894 2.5469 C 0 0 0 0 0 0 -4.2714 -0.8902 2.2560 C 0 0 0 0 0 0 -4.7158 0.4238 2.0094 C 0 0 0 0 0 0 -3.7848 1.4463 1.7428 C 0 0 0 0 0 0 -2.4014 1.1651 1.7100 C 0 0 0 0 0 0 -1.9598 -0.1530 1.9764 C 0 0 0 0 0 0 -2.8915 -1.1750 2.2439 C 0 0 0 0 0 0 -1.4239 2.2691 1.4374 C 0 0 0 0 0 0 -1.6575 3.4235 1.8050 O 0 0 0 0 0 0 -0.3463 1.9038 0.7176 N 0 0 0 0 0 0 0.6994 2.7387 0.2837 C 0 0 0 0 0 0 1.1766 2.5738 -0.9732 C 0 0 0 0 0 0 2.2385 3.1989 -1.7137 C 0 0 0 0 0 0 2.4961 3.2512 -3.0561 C 0 0 0 0 0 0 3.6805 4.0240 -3.2134 C 0 0 0 0 0 0 4.0574 4.4074 -1.9587 C 0 0 0 0 0 0 3.1920 3.9025 -1.0375 O 0 0 0 0 0 0 5.1973 5.1623 -1.4586 C 0 0 0 0 0 0 6.4957 4.7325 -1.8144 C 0 0 0 0 0 0 7.6346 5.3966 -1.3247 C 0 0 0 0 0 0 7.4870 6.5019 -0.4704 C 0 0 0 0 0 0 6.1993 6.9468 -0.1192 C 0 0 0 0 0 0 5.0436 6.2979 -0.6126 C 0 0 0 0 0 0 3.7179 6.8439 -0.2480 N 0 3 0 0 0 0 3.5872 7.3184 0.8779 O 0 0 0 0 0 0 2.8312 6.8657 -1.0974 O 0 5 0 0 0 0 1.2472 3.7646 1.1715 C 0 0 0 0 0 0 1.4426 4.9322 0.8549 O 0 0 0 0 0 0 1.4603 3.3202 2.4172 N 0 0 0 0 0 0 1.9300 4.1338 3.5349 C 0 0 0 0 0 0 0.7643 4.5841 4.4448 C 0 0 0 0 0 0 0.5072 6.1055 4.4778 C 0 0 0 0 0 0 0.2185 6.6856 3.1605 N 0 0 0 0 0 0 0.9808 7.5897 2.4646 C 0 0 0 0 0 0 0.3415 7.8088 1.2711 C 0 0 0 0 0 0 -0.8813 6.3813 2.4570 C 0 0 0 0 0 0 -4.8986 -2.9582 2.2144 H 0 0 0 0 0 0 -5.4694 -2.0470 3.6178 H 0 0 0 0 0 0 -6.2175 -1.8027 2.0349 H 0 0 0 0 0 0 -5.7724 0.6524 2.0266 H 0 0 0 0 0 0 -4.1396 2.4507 1.5588 H 0 0 0 0 0 0 -0.9077 -0.3972 1.9926 H 0 0 0 0 0 0 -2.5446 -2.1788 2.4467 H 0 0 0 0 0 0 -0.3683 0.9659 0.3482 H 0 0 0 0 0 0 0.6904 1.8074 -1.5595 H 0 0 0 0 0 0 1.9077 2.7878 -3.8349 H 0 0 0 0 0 0 4.1981 4.2747 -4.1273 H 0 0 0 0 0 0 6.6278 3.8741 -2.4591 H 0 0 0 0 0 0 8.6227 5.0545 -1.6001 H 0 0 0 0 0 0 8.3607 7.0125 -0.0915 H 0 0 0 0 0 0 6.0965 7.8080 0.5251 H 0 0 0 0 0 0 1.2947 2.3405 2.5888 H 0 0 0 0 0 0 2.6197 3.5163 4.1122 H 0 0 0 0 0 0 2.5243 4.9821 3.1880 H 0 0 0 0 0 0 -0.1550 4.0599 4.1783 H 0 0 0 0 0 0 0.9824 4.2632 5.4647 H 0 0 0 0 0 0 -0.3327 6.3347 5.1354 H 0 0 0 0 0 0 1.3760 6.6215 4.8895 H 0 0 0 0 0 0 1.9291 7.9677 2.8258 H 0 0 0 0 0 0 0.6319 8.4073 0.4164 H 0 0 0 0 0 0 -1.6527 5.6860 2.7447 H 0 0 0 0 0 0 -0.8012 7.0519 1.3008 N 0 3 0 0 0 0 -1.4513 6.9513 0.5298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 45 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 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 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 62 1 0 0 0 36 61 1 0 0 0 36 62 2 0 0 0 62 63 1 0 0 0 M CHG 3 24 1 26 -1 62 1 M END > ZINC03859801 > 11.7822 > 0.00010866 > 1 $$$$ ZINC03859886 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 4.8642 -1.0888 -3.7297 C 0 0 0 0 0 0 5.5193 -1.6956 -2.5041 C 0 0 0 0 0 0 6.7472 -2.3781 -2.6298 C 0 0 0 0 0 0 7.3761 -2.9439 -1.5026 C 0 0 0 0 0 0 6.7443 -2.8403 -0.2464 C 0 0 0 0 0 0 5.5206 -2.1572 -0.1134 C 0 0 0 0 0 0 4.8953 -1.5741 -1.2430 C 0 0 0 0 0 0 3.6994 -0.8894 -1.1946 O 0 0 0 0 0 0 3.0611 -0.7234 0.0651 C 0 0 0 0 0 0 1.7767 0.0788 -0.0459 C 0 0 0 0 0 0 0.7492 -0.1018 0.9043 C 0 0 0 0 0 0 -0.4377 0.6525 0.8186 C 0 0 0 0 0 0 -0.6001 1.5956 -0.2147 C 0 0 0 0 0 0 0.4258 1.7857 -1.1606 C 0 0 0 0 0 0 1.6124 1.0313 -1.0745 C 0 0 0 0 0 0 8.6483 -3.6695 -1.6650 C 0 0 0 0 0 0 8.5228 -4.7326 -2.4767 O 0 0 0 0 0 0 9.8195 -3.4208 -1.0274 C 0 0 0 0 0 0 9.2876 -5.2799 -2.3766 H 0 0 0 0 0 0 11.1191 -4.1864 -1.2023 C 0 0 1 0 0 0 11.4273 -4.0905 -2.2449 H 0 0 0 0 0 0 12.0948 -3.4693 -0.3760 N 0 0 0 0 0 0 11.5772 -2.4216 0.2920 C 0 0 0 0 0 0 12.1714 -1.6480 1.0446 O 0 0 0 0 0 0 10.1057 -2.3165 -0.1022 C 0 0 0 0 0 0 9.3440 -1.4358 0.2990 O 0 0 0 0 0 0 13.4766 -3.9628 -0.2872 C 0 0 0 0 0 0 13.9267 -4.3918 1.1036 C 0 0 0 0 0 0 14.4650 -3.4672 2.0204 C 0 0 0 0 0 0 14.8590 -3.9261 3.2879 C 0 0 0 0 0 0 14.7010 -5.2884 3.5902 C 0 0 0 0 0 0 14.1949 -6.1811 2.7186 N 0 0 0 0 0 0 13.8251 -5.7392 1.5027 C 0 0 0 0 0 0 10.9929 -5.6599 -0.8297 C 0 0 0 0 0 0 10.6019 -6.0447 0.4726 C 0 0 0 0 0 0 10.5030 -7.4077 0.8112 C 0 0 0 0 0 0 10.7886 -8.3942 -0.1523 C 0 0 0 0 0 0 11.1707 -8.0161 -1.4523 C 0 0 0 0 0 0 11.2748 -6.6538 -1.7914 C 0 0 0 0 0 0 10.7022 -9.7166 0.1626 O 0 0 0 0 0 0 4.7629 -0.0105 -3.6047 H 0 0 0 0 0 0 5.4449 -1.2761 -4.6327 H 0 0 0 0 0 0 3.8687 -1.5107 -3.8700 H 0 0 0 0 0 0 7.2152 -2.4724 -3.5985 H 0 0 0 0 0 0 7.2030 -3.2779 0.6275 H 0 0 0 0 0 0 5.0843 -2.0952 0.8710 H 0 0 0 0 0 0 3.7239 -0.2009 0.7566 H 0 0 0 0 0 0 2.8278 -1.7010 0.4901 H 0 0 0 0 0 0 0.8688 -0.8212 1.7013 H 0 0 0 0 0 0 -1.2231 0.5084 1.5462 H 0 0 0 0 0 0 -1.5101 2.1744 -0.2808 H 0 0 0 0 0 0 0.3045 2.5108 -1.9522 H 0 0 0 0 0 0 2.3983 1.1832 -1.8006 H 0 0 0 0 0 0 13.6283 -4.7920 -0.9799 H 0 0 0 0 0 0 14.1413 -3.1693 -0.6324 H 0 0 0 0 0 0 14.5722 -2.4236 1.7618 H 0 0 0 0 0 0 15.2698 -3.2454 4.0186 H 0 0 0 0 0 0 14.9904 -5.6722 4.5574 H 0 0 0 0 0 0 13.4318 -6.4854 0.8281 H 0 0 0 0 0 0 10.3879 -5.3012 1.2272 H 0 0 0 0 0 0 10.2126 -7.6838 1.8145 H 0 0 0 0 0 0 11.3907 -8.7767 -2.1880 H 0 0 0 0 0 0 11.5818 -6.3865 -2.7926 H 0 0 0 0 0 0 10.4972 -9.8812 1.0702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03859886 > 20_S_22_18_34_21 > 16.2029 > 7.19785e-05 > 1 > 20_S_22_18_34_21 $$$$ ZINC03859886 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.0964 -1.5582 -2.6789 C 0 0 0 0 0 0 6.2856 -1.7412 -1.1851 C 0 0 0 0 0 0 7.5605 -2.0611 -0.6739 C 0 0 0 0 0 0 7.7558 -2.2429 0.7146 C 0 0 0 0 0 0 6.6448 -2.1212 1.5767 C 0 0 0 0 0 0 5.3721 -1.7962 1.0702 C 0 0 0 0 0 0 5.1796 -1.6000 -0.3190 C 0 0 0 0 0 0 3.9668 -1.2819 -0.8922 O 0 0 0 0 0 0 2.8288 -1.1494 -0.0498 C 0 0 0 0 0 0 1.5776 -0.7877 -0.8302 C 0 0 0 0 0 0 0.3070 -1.1289 -0.3202 C 0 0 0 0 0 0 -0.8597 -0.7805 -1.0291 C 0 0 0 0 0 0 -0.7612 -0.0838 -2.2491 C 0 0 0 0 0 0 0.5042 0.2665 -2.7584 C 0 0 0 0 0 0 1.6704 -0.0820 -2.0492 C 0 0 0 0 0 0 9.0800 -2.6154 1.2907 C 0 0 0 0 0 0 9.1831 -3.1755 2.3856 O 0 0 0 0 0 0 10.3380 -2.3143 0.4467 C 0 0 2 0 0 0 10.1279 -1.5597 -0.3087 H 0 0 0 0 0 0 11.0456 -3.5572 -0.1512 C 0 0 1 0 0 0 11.5915 -3.2174 -1.0341 H 0 0 0 0 0 0 12.0865 -3.9506 0.8119 N 0 0 0 0 0 0 12.3595 -2.9718 1.7000 C 0 0 0 0 0 0 13.2012 -2.9712 2.5976 O 0 0 0 0 0 0 11.4208 -1.8111 1.3778 C 0 0 0 0 0 0 11.5458 -0.6387 1.7382 O 0 0 0 0 0 0 12.8303 -5.2038 0.5830 C 0 0 0 0 0 0 14.3011 -5.2309 0.9785 C 0 0 0 0 0 0 15.2437 -4.4057 0.3360 C 0 0 0 0 0 0 16.5888 -4.4789 0.7313 C 0 0 0 0 0 0 16.9390 -5.3737 1.7565 C 0 0 0 0 0 0 16.0479 -6.1730 2.3719 N 0 0 0 0 0 0 14.7577 -6.0903 1.9979 C 0 0 0 0 0 0 10.1112 -4.6674 -0.6416 C 0 0 0 0 0 0 9.6271 -5.6661 0.2351 C 0 0 0 0 0 0 8.7520 -6.6643 -0.2339 C 0 0 0 0 0 0 8.3550 -6.6738 -1.5848 C 0 0 0 0 0 0 8.8330 -5.6846 -2.4627 C 0 0 0 0 0 0 9.7060 -4.6848 -1.9940 C 0 0 0 0 0 0 7.5080 -7.6330 -2.0525 O 0 0 0 0 0 0 5.7400 -0.5498 -2.8909 H 0 0 0 0 0 0 7.0235 -1.7169 -3.2291 H 0 0 0 0 0 0 5.3547 -2.2658 -3.0510 H 0 0 0 0 0 0 8.3755 -2.1849 -1.3696 H 0 0 0 0 0 0 6.7651 -2.2740 2.6406 H 0 0 0 0 0 0 4.5583 -1.7076 1.7730 H 0 0 0 0 0 0 2.9986 -0.3668 0.6912 H 0 0 0 0 0 0 2.6524 -2.0871 0.4798 H 0 0 0 0 0 0 0.2238 -1.6607 0.6165 H 0 0 0 0 0 0 -1.8304 -1.0469 -0.6366 H 0 0 0 0 0 0 -1.6557 0.1837 -2.7930 H 0 0 0 0 0 0 0.5814 0.8035 -3.6927 H 0 0 0 0 0 0 2.6387 0.1922 -2.4430 H 0 0 0 0 0 0 12.3144 -5.9992 1.1218 H 0 0 0 0 0 0 12.7744 -5.4742 -0.4724 H 0 0 0 0 0 0 14.9420 -3.7268 -0.4478 H 0 0 0 0 0 0 17.3406 -3.8587 0.2668 H 0 0 0 0 0 0 17.9644 -5.4552 2.0856 H 0 0 0 0 0 0 14.0719 -6.7415 2.5198 H 0 0 0 0 0 0 9.9062 -5.6646 1.2797 H 0 0 0 0 0 0 8.3879 -7.4137 0.4537 H 0 0 0 0 0 0 8.5248 -5.6933 -3.4985 H 0 0 0 0 0 0 10.0570 -3.9329 -2.6858 H 0 0 0 0 0 0 7.2048 -8.2334 -1.3892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03859886 > 18_S_25_16_20_19 > 20_R_22_34_18_21 > -0.405527 > 6.56271e-05 > 1 > 18_S_25_16_20_19 > 20_R_22_34_18_21 $$$$ ZINC03859887 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 4.6576 -1.3873 -3.7340 C 0 0 0 0 0 0 5.5052 -1.6580 -2.5060 C 0 0 0 0 0 0 6.7452 -2.3165 -2.6402 C 0 0 0 0 0 0 7.5456 -2.5837 -1.5113 C 0 0 0 0 0 0 7.0986 -2.1581 -0.2436 C 0 0 0 0 0 0 5.8601 -1.5040 -0.1021 C 0 0 0 0 0 0 5.0475 -1.2489 -1.2342 C 0 0 0 0 0 0 3.8239 -0.6156 -1.1781 O 0 0 0 0 0 0 3.3172 -0.2259 0.0920 C 0 0 0 0 0 0 1.9481 0.4224 -0.0128 C 0 0 0 0 0 0 1.0765 0.0905 -1.0723 C 0 0 0 0 0 0 -0.1997 0.6815 -1.1533 C 0 0 0 0 0 0 -0.6131 1.6028 -0.1717 C 0 0 0 0 0 0 0.2495 1.9308 0.8922 C 0 0 0 0 0 0 1.5258 1.3395 0.9729 C 0 0 0 0 0 0 8.8464 -3.2548 -1.6827 C 0 0 0 0 0 0 9.6807 -2.5470 -2.4624 O 0 0 0 0 0 0 9.2664 -4.3944 -1.0787 C 0 0 0 0 0 0 10.5515 -2.9052 -2.3754 H 0 0 0 0 0 0 10.6183 -5.0612 -1.2613 C 0 0 2 0 0 0 10.7248 -5.3217 -2.3158 H 0 0 0 0 0 0 10.5313 -6.3055 -0.4929 N 0 0 0 0 0 0 9.3696 -6.4593 0.1680 C 0 0 0 0 0 0 9.0403 -7.4045 0.8854 O 0 0 0 0 0 0 8.4863 -5.2655 -0.1890 C 0 0 0 0 0 0 7.3318 -5.1140 0.2119 O 0 0 0 0 0 0 11.6803 -7.2193 -0.4479 C 0 0 0 0 0 0 12.2740 -7.4490 0.9353 C 0 0 0 0 0 0 13.2938 -6.6106 1.4241 C 0 0 0 0 0 0 13.8225 -6.8609 2.7003 C 0 0 0 0 0 0 13.3170 -7.9464 3.4350 C 0 0 0 0 0 0 12.3495 -8.7592 2.9731 N 0 0 0 0 0 0 11.8358 -8.5112 1.7532 C 0 0 0 0 0 0 11.7804 -4.1757 -0.8218 C 0 0 0 0 0 0 11.8117 -3.6161 0.4758 C 0 0 0 0 0 0 12.8916 -2.8055 0.8746 C 0 0 0 0 0 0 13.9482 -2.5513 -0.0210 C 0 0 0 0 0 0 13.9222 -3.1068 -1.3132 C 0 0 0 0 0 0 12.8422 -3.9159 -1.7144 C 0 0 0 0 0 0 15.0016 -1.7724 0.3523 O 0 0 0 0 0 0 4.4749 -0.3171 -3.8347 H 0 0 0 0 0 0 5.1423 -1.7383 -4.6448 H 0 0 0 0 0 0 3.6948 -1.8904 -3.6423 H 0 0 0 0 0 0 7.0911 -2.6211 -3.6169 H 0 0 0 0 0 0 7.7018 -2.3419 0.6327 H 0 0 0 0 0 0 5.5576 -1.2100 0.8904 H 0 0 0 0 0 0 4.0042 0.4809 0.5602 H 0 0 0 0 0 0 3.2271 -1.0960 0.7441 H 0 0 0 0 0 0 1.3879 -0.6186 -1.8260 H 0 0 0 0 0 0 -0.8611 0.4261 -1.9685 H 0 0 0 0 0 0 -1.5921 2.0557 -0.2338 H 0 0 0 0 0 0 -0.0684 2.6351 1.6473 H 0 0 0 0 0 0 2.1812 1.5929 1.7934 H 0 0 0 0 0 0 11.3599 -8.1828 -0.8483 H 0 0 0 0 0 0 12.4685 -6.8726 -1.1174 H 0 0 0 0 0 0 13.6705 -5.7899 0.8312 H 0 0 0 0 0 0 14.6050 -6.2394 3.1091 H 0 0 0 0 0 0 13.7039 -8.1705 4.4181 H 0 0 0 0 0 0 11.0620 -9.1856 1.4167 H 0 0 0 0 0 0 11.0134 -3.8077 1.1787 H 0 0 0 0 0 0 12.8997 -2.3876 1.8709 H 0 0 0 0 0 0 14.7360 -2.9111 -1.9970 H 0 0 0 0 0 0 12.8458 -4.3380 -2.7093 H 0 0 0 0 0 0 14.9254 -1.4091 1.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03859887 > 20_R_22_18_34_21 > 17.1055 > 8.9273e-05 > 1 > 20_R_22_18_34_21 $$$$ ZINC03859887 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 3.9459 -2.8809 -3.1586 C 0 0 0 0 0 0 4.9678 -2.6613 -2.0596 C 0 0 0 0 0 0 6.1324 -3.4555 -2.0165 C 0 0 0 0 0 0 7.1018 -3.2693 -1.0062 C 0 0 0 0 0 0 6.8706 -2.2785 -0.0232 C 0 0 0 0 0 0 5.7073 -1.4859 -0.0624 C 0 0 0 0 0 0 4.7435 -1.6667 -1.0838 C 0 0 0 0 0 0 3.5836 -0.9290 -1.1896 O 0 0 0 0 0 0 3.3057 0.0507 -0.1970 C 0 0 0 0 0 0 1.9952 0.7727 -0.4557 C 0 0 0 0 0 0 1.4901 0.8963 -1.7680 C 0 0 0 0 0 0 0.2829 1.5836 -2.0023 C 0 0 0 0 0 0 -0.4222 2.1560 -0.9260 C 0 0 0 0 0 0 0.0817 2.0426 0.3842 C 0 0 0 0 0 0 1.2889 1.3550 0.6182 C 0 0 0 0 0 0 8.3156 -4.1411 -1.0023 C 0 0 0 0 0 0 8.4245 -5.1265 -1.7356 O 0 0 0 0 0 0 9.4908 -3.7582 -0.0869 C 0 0 2 0 0 0 9.5230 -2.6816 0.0721 H 0 0 0 0 0 0 10.8568 -4.2959 -0.5751 C 0 0 2 0 0 0 10.8469 -4.4837 -1.6510 H 0 0 0 0 0 0 11.0432 -5.5823 0.1125 N 0 0 0 0 0 0 10.2396 -5.7326 1.1862 C 0 0 0 0 0 0 10.2040 -6.6564 1.9978 O 0 0 0 0 0 0 9.3212 -4.5158 1.2123 C 0 0 0 0 0 0 8.5979 -4.1592 2.1451 O 0 0 0 0 0 0 12.0605 -6.4919 -0.4430 C 0 0 0 0 0 0 12.4299 -7.7284 0.3635 C 0 0 0 0 0 0 13.2498 -7.6321 1.5038 C 0 0 0 0 0 0 13.5682 -8.8042 2.2084 C 0 0 0 0 0 0 13.0486 -10.0258 1.7480 C 0 0 0 0 0 0 12.2682 -10.1297 0.6559 N 0 0 0 0 0 0 11.9582 -9.0023 -0.0103 C 0 0 0 0 0 0 11.9645 -3.2759 -0.3012 C 0 0 0 0 0 0 12.7795 -3.3353 0.8550 C 0 0 0 0 0 0 13.7781 -2.3665 1.0738 C 0 0 0 0 0 0 13.9697 -1.3285 0.1419 C 0 0 0 0 0 0 13.1615 -1.2609 -1.0068 C 0 0 0 0 0 0 12.1629 -2.2285 -1.2264 C 0 0 0 0 0 0 14.9315 -0.3844 0.3423 O 0 0 0 0 0 0 3.8255 -1.9708 -3.7466 H 0 0 0 0 0 0 4.2413 -3.6862 -3.8311 H 0 0 0 0 0 0 2.9786 -3.1366 -2.7250 H 0 0 0 0 0 0 6.2826 -4.2160 -2.7707 H 0 0 0 0 0 0 7.5632 -2.1121 0.7881 H 0 0 0 0 0 0 5.5764 -0.7461 0.7122 H 0 0 0 0 0 0 4.0996 0.7986 -0.1745 H 0 0 0 0 0 0 3.2569 -0.4239 0.7845 H 0 0 0 0 0 0 2.0283 0.4612 -2.5980 H 0 0 0 0 0 0 -0.1010 1.6715 -3.0083 H 0 0 0 0 0 0 -1.3483 2.6829 -1.1057 H 0 0 0 0 0 0 -0.4579 2.4834 1.2100 H 0 0 0 0 0 0 1.6707 1.2739 1.6255 H 0 0 0 0 0 0 11.7161 -6.8131 -1.4272 H 0 0 0 0 0 0 12.9778 -5.9292 -0.6216 H 0 0 0 0 0 0 13.6278 -6.6760 1.8344 H 0 0 0 0 0 0 14.1894 -8.7717 3.0906 H 0 0 0 0 0 0 13.2719 -10.9461 2.2673 H 0 0 0 0 0 0 11.3235 -9.1231 -0.8759 H 0 0 0 0 0 0 12.6552 -4.1159 1.5913 H 0 0 0 0 0 0 14.3901 -2.4288 1.9618 H 0 0 0 0 0 0 13.3089 -0.4631 -1.7208 H 0 0 0 0 0 0 11.5518 -2.1580 -2.1150 H 0 0 0 0 0 0 15.4280 -0.5016 1.1373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 M END > ZINC03859887 > 18_S_25_16_20_19 > 20_S_22_34_18_21 > -6.39347 > 0.000114287 > 1 > 18_S_25_16_20_19 > 20_S_22_34_18_21 $$$$ ZINC03860079 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.6276 4.0021 0.5963 C 0 0 0 0 0 0 3.3034 3.3631 0.1745 C 0 0 0 0 0 0 3.1213 2.1729 0.9277 O 0 0 0 0 0 0 1.9607 1.4541 0.7382 C 0 0 0 0 0 0 0.9656 1.7811 -0.2133 C 0 0 0 0 0 0 -0.1890 0.9855 -0.3337 C 0 0 0 0 0 0 -0.3820 -0.1452 0.4872 C 0 0 0 0 0 0 0.6107 -0.4757 1.4456 C 0 0 0 0 0 0 1.7696 0.3232 1.5551 C 0 0 0 0 0 0 0.4525 -1.6694 2.3724 C 0 0 0 0 0 0 -1.6169 -0.9237 0.3210 C 0 0 0 0 0 0 -2.9695 -0.4689 0.3964 C 0 0 0 0 0 0 -3.6942 -1.6003 0.1319 C 0 0 0 0 0 0 -2.8151 -2.6427 -0.0823 N 0 0 0 0 0 0 -1.5405 -2.2164 0.0411 N 0 0 0 0 0 0 -3.1038 -4.0008 -0.3830 C 0 0 0 0 0 0 -4.3829 -4.3771 -0.8554 C 0 0 0 0 0 0 -4.6681 -5.7256 -1.1483 C 0 0 0 0 0 0 -3.6784 -6.7111 -0.9733 C 0 0 0 0 0 0 -2.4010 -6.3467 -0.5077 C 0 0 0 0 0 0 -2.1152 -4.9987 -0.2152 C 0 0 0 0 0 0 -3.4115 0.8754 0.6793 C 0 0 0 0 0 0 -4.6650 1.3811 0.6755 C 0 0 0 0 0 0 -4.9626 2.7746 0.9828 C 0 0 0 0 0 0 -4.1116 3.6026 1.3109 O 0 0 0 0 0 0 -6.2840 3.0499 0.8805 N 0 0 0 0 0 0 -7.1137 2.0175 0.5677 C 0 0 0 0 0 0 -8.7791 1.9832 0.4420 S 0 0 0 0 0 0 -6.1796 0.5793 0.3184 S 0 0 0 0 0 0 -6.7777 4.4309 1.0639 C 0 0 0 0 0 0 -6.8053 5.1918 -0.2749 C 0 0 0 0 0 0 -7.3104 6.6392 -0.1339 C 0 0 0 0 0 0 -7.3319 7.3881 -1.4686 C 0 0 0 0 0 0 -6.9669 6.7781 -2.4982 O 0 0 0 0 0 0 4.8101 4.9228 0.0421 H 0 0 0 0 0 0 4.6205 4.2450 1.6589 H 0 0 0 0 0 0 5.4624 3.3260 0.4115 H 0 0 0 0 0 0 3.3283 3.1379 -0.8927 H 0 0 0 0 0 0 2.4845 4.0606 0.3589 H 0 0 0 0 0 0 1.0605 2.6365 -0.8641 H 0 0 0 0 0 0 -0.9385 1.2479 -1.0664 H 0 0 0 0 0 0 2.5292 0.0760 2.2818 H 0 0 0 0 0 0 0.5922 -2.5971 1.8168 H 0 0 0 0 0 0 1.1815 -1.6458 3.1823 H 0 0 0 0 0 0 -0.5419 -1.6828 2.8192 H 0 0 0 0 0 0 -4.7588 -1.7576 0.0861 H 0 0 0 0 0 0 -5.1555 -3.6403 -1.0111 H 0 0 0 0 0 0 -5.6470 -6.0029 -1.5121 H 0 0 0 0 0 0 -3.8970 -7.7447 -1.2000 H 0 0 0 0 0 0 -1.6370 -7.0989 -0.3757 H 0 0 0 0 0 0 -1.1303 -4.7319 0.1407 H 0 0 0 0 0 0 -2.6316 1.5805 0.9385 H 0 0 0 0 0 0 -7.7660 4.4501 1.5239 H 0 0 0 0 0 0 -6.1444 4.9737 1.7680 H 0 0 0 0 0 0 -5.8054 5.2108 -0.7122 H 0 0 0 0 0 0 -7.4403 4.6693 -0.9923 H 0 0 0 0 0 0 -8.3210 6.6536 0.2726 H 0 0 0 0 0 0 -6.6772 7.1997 0.5529 H 0 0 0 0 0 0 -7.7206 8.5738 -1.4263 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 29 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 26 30 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03860079 > 13.8506 > 8.00598e-05 > 1 $$$$ ZINC03860085 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4542 -4.4744 -4.3109 C 0 0 0 0 0 0 -6.9433 -3.1273 -4.7942 C 0 0 0 0 0 0 -6.8586 -2.8903 -6.1833 C 0 0 0 0 0 0 -6.3705 -1.6711 -6.6912 C 0 0 0 0 0 0 -5.9664 -0.6680 -5.7783 C 0 0 0 0 0 0 -6.0554 -0.8936 -4.3921 C 0 0 0 0 0 0 -6.5416 -2.1161 -3.8833 C 0 0 0 0 0 0 -6.5945 -2.2921 -2.4251 C 0 0 0 0 0 0 -5.5391 -2.1410 -1.4737 C 0 0 0 0 0 0 -6.1577 -2.3914 -0.2781 C 0 0 0 0 0 0 -7.4876 -2.6687 -0.5232 N 0 0 0 0 0 0 -7.7445 -2.6066 -1.8469 N 0 0 0 0 0 0 -8.5138 -2.9926 0.4046 C 0 0 0 0 0 0 -8.3446 -2.7338 1.7849 C 0 0 0 0 0 0 -9.3621 -3.0604 2.7033 C 0 0 0 0 0 0 -10.5591 -3.6477 2.2520 C 0 0 0 0 0 0 -10.7395 -3.9058 0.8802 C 0 0 0 0 0 0 -9.7227 -3.5790 -0.0384 C 0 0 0 0 0 0 -4.1680 -1.7904 -1.7548 C 0 0 0 0 0 0 -3.1755 -1.4743 -0.8931 C 0 0 0 0 0 0 -1.8233 -1.1389 -1.3223 C 0 0 0 0 0 0 -1.4631 -1.1384 -2.5002 O 0 0 0 0 0 0 -1.0166 -0.8337 -0.2782 N 0 0 0 0 0 0 -1.5576 -0.9030 0.9687 C 0 0 0 0 0 0 -0.8619 -0.6349 2.4636 S 0 0 0 0 0 0 -3.2251 -1.3595 0.8519 S 0 0 0 0 0 0 0.3871 -0.4242 -0.5065 C 0 0 0 0 0 0 0.5292 1.1091 -0.6599 C 0 0 0 0 0 0 1.9753 1.5508 -0.8916 C 0 0 0 0 0 0 2.8692 0.6766 -0.8980 O 0 0 0 0 0 0 -6.3200 -1.5417 -8.0624 O 0 0 0 0 0 0 -5.7578 -0.3563 -8.6040 C 0 0 0 0 0 0 -5.7357 -0.4379 -10.1148 C 0 0 0 0 0 0 -6.3588 0.4219 -10.9361 C 0 0 0 0 0 0 -8.4578 -4.3696 -3.8979 H 0 0 0 0 0 0 -7.4955 -5.2006 -5.1227 H 0 0 0 0 0 0 -6.8036 -4.8790 -3.5351 H 0 0 0 0 0 0 -7.1642 -3.6559 -6.8811 H 0 0 0 0 0 0 -5.5832 0.2840 -6.1115 H 0 0 0 0 0 0 -5.7440 -0.1170 -3.7084 H 0 0 0 0 0 0 -5.7646 -2.4074 0.7247 H 0 0 0 0 0 0 -7.4423 -2.2735 2.1567 H 0 0 0 0 0 0 -9.2246 -2.8564 3.7553 H 0 0 0 0 0 0 -11.3397 -3.8966 2.9565 H 0 0 0 0 0 0 -11.6577 -4.3532 0.5287 H 0 0 0 0 0 0 -9.8741 -3.7822 -1.0890 H 0 0 0 0 0 0 -3.8874 -1.7941 -2.8007 H 0 0 0 0 0 0 0.7844 -0.9049 -1.4029 H 0 0 0 0 0 0 1.0431 -0.7786 0.2900 H 0 0 0 0 0 0 -0.0631 1.4658 -1.5020 H 0 0 0 0 0 0 0.1703 1.6237 0.2305 H 0 0 0 0 0 0 -6.3376 0.5146 -8.2937 H 0 0 0 0 0 0 -4.7322 -0.2272 -8.2543 H 0 0 0 0 0 0 -5.1700 -1.2586 -10.5316 H 0 0 0 0 0 0 -6.9335 1.2513 -10.5500 H 0 0 0 0 0 0 -6.3025 0.3056 -12.0084 H 0 0 0 0 0 0 2.1527 2.7757 -1.0559 O 0 5 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 31 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 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 19 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 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 20 2 0 0 0 19 47 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 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 48 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 30 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03860085 > 23.9694 > 8.19545e-05 > 1 $$$$ ZINC03860120 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.5843 -6.9608 -0.9313 C 0 0 0 0 0 0 4.2758 -6.4603 -1.1622 O 0 0 0 0 0 0 3.3013 -6.7315 -0.2267 C 0 0 0 0 0 0 3.5083 -7.5112 0.9372 C 0 0 0 0 0 0 2.4474 -7.7403 1.8330 C 0 0 0 0 0 0 1.1757 -7.1946 1.5783 C 0 0 0 0 0 0 0.9480 -6.4150 0.4259 C 0 0 0 0 0 0 2.0218 -6.1912 -0.4656 C 0 0 0 0 0 0 -0.3970 -5.8469 0.2226 C 0 0 0 0 0 0 -0.7389 -4.6836 -0.3733 C 0 0 0 0 0 0 -2.1193 -4.2557 -0.5377 C 0 0 0 0 0 0 -3.0918 -4.9108 -0.1538 O 0 0 0 0 0 0 -2.2211 -3.0573 -1.1721 N 0 0 0 0 0 0 -1.0303 -2.4447 -1.6160 C 0 0 0 0 0 0 -0.9034 -1.3475 -2.4234 C 0 0 0 0 0 0 -2.0183 -0.6838 -3.0275 C 0 0 0 0 0 0 -2.8464 -0.1214 -3.6112 N 0 0 0 0 0 0 0.4038 -0.7766 -2.7807 C 0 0 0 0 0 0 1.4328 -0.8809 -2.1162 O 0 0 0 0 0 0 0.4128 -0.0715 -3.9259 N 0 0 0 0 0 0 1.5979 0.5924 -4.4570 C 0 0 0 0 0 0 1.2786 1.3174 -5.7719 C 0 0 0 0 0 0 2.4960 2.0176 -6.3431 C 0 0 0 0 0 0 2.7702 3.3578 -5.9975 C 0 0 0 0 0 0 3.9041 4.0060 -6.5244 C 0 0 0 0 0 0 4.7680 3.3172 -7.3976 C 0 0 0 0 0 0 4.4978 1.9791 -7.7435 C 0 0 0 0 0 0 3.3641 1.3298 -7.2172 C 0 0 0 0 0 0 0.2962 -3.4132 -0.9874 S 0 0 0 0 0 0 -3.4759 -2.3856 -1.2312 C 0 0 0 0 0 0 -3.6794 -1.2100 -0.4721 C 0 0 0 0 0 0 -4.9156 -0.5381 -0.5291 C 0 0 0 0 0 0 -5.9531 -1.0380 -1.3393 C 0 0 0 0 0 0 -5.7579 -2.2132 -2.0901 C 0 0 0 0 0 0 -4.5233 -2.8884 -2.0361 C 0 0 0 0 0 0 6.0035 -6.5681 -0.0040 H 0 0 0 0 0 0 5.5941 -8.0511 -0.9006 H 0 0 0 0 0 0 6.2375 -6.6486 -1.7461 H 0 0 0 0 0 0 4.4694 -7.9461 1.1645 H 0 0 0 0 0 0 2.6101 -8.3349 2.7199 H 0 0 0 0 0 0 0.3728 -7.3736 2.2792 H 0 0 0 0 0 0 1.8767 -5.6153 -1.3659 H 0 0 0 0 0 0 -1.2035 -6.4856 0.5583 H 0 0 0 0 0 0 -0.4423 0.0292 -4.4552 H 0 0 0 0 0 0 1.9766 1.3032 -3.7198 H 0 0 0 0 0 0 2.3863 -0.1458 -4.6168 H 0 0 0 0 0 0 0.8996 0.6111 -6.5119 H 0 0 0 0 0 0 0.4886 2.0537 -5.6161 H 0 0 0 0 0 0 2.1147 3.8942 -5.3264 H 0 0 0 0 0 0 4.1121 5.0322 -6.2579 H 0 0 0 0 0 0 5.6381 3.8147 -7.8010 H 0 0 0 0 0 0 5.1613 1.4501 -8.4122 H 0 0 0 0 0 0 3.1667 0.3021 -7.4866 H 0 0 0 0 0 0 -2.8916 -0.8206 0.1571 H 0 0 0 0 0 0 -5.0695 0.3622 0.0482 H 0 0 0 0 0 0 -6.9005 -0.5205 -1.3841 H 0 0 0 0 0 0 -6.5567 -2.5975 -2.7078 H 0 0 0 0 0 0 -4.3862 -3.7932 -2.6110 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 29 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 30 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 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 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC03860120 > 53.9547 > 5.82847e-05 > 1 $$$$ ZINC03860121 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.1424 7.3548 4.6535 C 0 0 0 0 0 0 -1.8924 6.7554 3.7159 C 0 0 0 0 0 0 -3.0243 5.7921 4.0078 C 0 0 0 0 0 0 -4.1970 5.9492 3.0544 C 0 0 0 0 0 0 -5.3285 6.6823 3.4694 C 0 0 0 0 0 0 -6.4290 6.8395 2.6078 C 0 0 0 0 0 0 -6.4001 6.2633 1.3254 C 0 0 0 0 0 0 -5.2721 5.5335 0.9041 C 0 0 0 0 0 0 -4.1564 5.3694 1.7639 C 0 0 0 0 0 0 -3.0161 4.6768 1.4146 O 0 0 0 0 0 0 -2.9620 4.0489 0.1411 C 0 0 0 0 0 0 -1.6156 3.3319 -0.0012 C 0 0 0 0 0 0 -1.6524 2.1223 0.7442 O 0 0 0 0 0 0 -0.5343 1.3176 0.7396 C 0 0 0 0 0 0 0.6700 1.6240 0.0586 C 0 0 0 0 0 0 1.7632 0.7369 0.1099 C 0 0 0 0 0 0 1.6726 -0.4731 0.8258 C 0 0 0 0 0 0 0.4813 -0.7698 1.5196 C 0 0 0 0 0 0 -0.6121 0.1157 1.4694 C 0 0 0 0 0 0 2.8488 -1.3554 0.9067 C 0 0 0 0 0 0 3.0096 -2.6600 0.5458 C 0 0 0 0 0 0 1.9770 -3.4398 -0.1474 C 0 0 0 0 0 0 0.8182 -3.0210 -0.5343 N 0 0 0 0 0 0 2.3504 -4.7605 -0.3999 N 0 0 0 0 0 0 3.5837 -5.2920 -0.0492 C 0 0 0 0 0 0 4.5272 -4.6353 0.5456 N 0 0 0 0 0 0 4.3189 -3.2907 0.8753 C 0 0 0 0 0 0 5.2255 -2.6702 1.4314 O 0 0 0 0 0 0 3.6090 -7.0107 -0.5693 S 0 0 0 0 0 0 1.9611 -6.7795 -1.1896 C 0 0 0 0 0 0 1.4993 -5.5927 -1.0160 N 0 0 0 0 0 0 1.1441 -7.8180 -1.8546 C 0 0 0 0 0 0 1.6650 -9.1152 -2.0322 C 0 0 0 0 0 0 0.8558 -10.0731 -2.6692 C 0 0 0 0 0 0 -0.4297 -9.6967 -3.0984 C 0 0 0 0 0 0 -0.9286 -8.4567 -2.9291 N 0 0 0 0 0 0 -0.1582 -7.5334 -2.3189 C 0 0 0 0 0 0 -1.3165 7.1854 5.7060 H 0 0 0 0 0 0 -0.3412 8.0251 4.3784 H 0 0 0 0 0 0 -1.6848 6.9372 2.6707 H 0 0 0 0 0 0 -3.3580 5.9056 5.0397 H 0 0 0 0 0 0 -2.6402 4.7745 3.9235 H 0 0 0 0 0 0 -5.3540 7.1279 4.4531 H 0 0 0 0 0 0 -7.2935 7.4011 2.9310 H 0 0 0 0 0 0 -7.2443 6.3817 0.6620 H 0 0 0 0 0 0 -5.2892 5.1097 -0.0876 H 0 0 0 0 0 0 -3.0430 4.8097 -0.6365 H 0 0 0 0 0 0 -3.7807 3.3395 0.0106 H 0 0 0 0 0 0 -0.8082 3.9834 0.3366 H 0 0 0 0 0 0 -1.4463 3.0983 -1.0534 H 0 0 0 0 0 0 0.7838 2.5337 -0.5093 H 0 0 0 0 0 0 2.6759 0.9866 -0.4107 H 0 0 0 0 0 0 0.3995 -1.6880 2.0817 H 0 0 0 0 0 0 -1.5228 -0.1298 1.9949 H 0 0 0 0 0 0 3.6685 -0.8604 1.4067 H 0 0 0 0 0 0 0.3269 -3.7774 -0.9908 H 0 0 0 0 0 0 2.6545 -9.3889 -1.6969 H 0 0 0 0 0 0 1.2099 -11.0811 -2.8286 H 0 0 0 0 0 0 -1.0739 -10.4105 -3.5905 H 0 0 0 0 0 0 -0.6055 -6.5561 -2.2084 H 0 0 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 56 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 M END > ZINC03860121 > 25.0313 > 9.58753e-05 > 1 $$$$ ZINC03860138 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.1913 -4.9890 -2.0587 C 0 0 0 0 0 0 4.9339 -4.9115 -1.1912 C 0 0 0 0 0 0 4.4339 -3.5840 -1.2479 O 0 0 0 0 0 0 3.2918 -3.2853 -0.5362 C 0 0 0 0 0 0 2.5805 -4.2172 0.2598 C 0 0 0 0 0 0 1.4222 -3.8200 0.9544 C 0 0 0 0 0 0 0.9606 -2.4943 0.8598 C 0 0 0 0 0 0 1.6509 -1.5542 0.0658 C 0 0 0 0 0 0 2.8158 -1.9616 -0.6205 C 0 0 0 0 0 0 1.1695 -0.1725 -0.0505 C 0 0 0 0 0 0 -0.1697 0.3143 -0.1808 C 0 0 0 0 0 0 -0.0076 1.6738 -0.2035 C 0 0 0 0 0 0 1.3402 1.9557 -0.1180 N 0 0 0 0 0 0 2.0548 0.8138 -0.0392 N 0 0 0 0 0 0 1.9842 3.2218 -0.1179 C 0 0 0 0 0 0 1.2546 4.3995 0.1675 C 0 0 0 0 0 0 1.8945 5.6549 0.1631 C 0 0 0 0 0 0 3.2693 5.7459 -0.1253 C 0 0 0 0 0 0 4.0053 4.5795 -0.4066 C 0 0 0 0 0 0 3.3662 3.3241 -0.4017 C 0 0 0 0 0 0 -1.3815 -0.4659 -0.2475 C 0 0 0 0 0 0 -2.6624 -0.0600 -0.1017 C 0 0 0 0 0 0 -3.8018 -0.9617 -0.2136 C 0 0 0 0 0 0 -3.7059 -2.1573 -0.4949 O 0 0 0 0 0 0 -4.9777 -0.3299 0.0108 N 0 0 0 0 0 0 -4.9300 1.0082 0.2548 C 0 0 0 0 0 0 -6.1743 2.0977 0.4899 S 0 0 0 0 0 0 -3.2795 1.5369 0.2646 S 0 0 0 0 0 0 -6.2450 -1.0901 0.0248 C 0 0 0 0 0 0 -6.5711 -1.5994 1.4413 C 0 0 0 0 0 0 -7.8828 -2.4030 1.5034 C 0 0 0 0 0 0 -8.1960 -2.9116 2.9127 C 0 0 0 0 0 0 -7.4022 -2.6274 3.8370 O 0 0 0 0 0 0 6.9544 -4.2983 -1.6995 H 0 0 0 0 0 0 6.6133 -5.9937 -2.0466 H 0 0 0 0 0 0 5.9658 -4.7306 -3.0935 H 0 0 0 0 0 0 5.1801 -5.1820 -0.1632 H 0 0 0 0 0 0 4.1878 -5.6157 -1.5627 H 0 0 0 0 0 0 2.9019 -5.2424 0.3570 H 0 0 0 0 0 0 0.8846 -4.5333 1.5624 H 0 0 0 0 0 0 0.0756 -2.2002 1.4059 H 0 0 0 0 0 0 3.3521 -1.2447 -1.2249 H 0 0 0 0 0 0 -0.7337 2.4645 -0.2953 H 0 0 0 0 0 0 0.2029 4.3559 0.4049 H 0 0 0 0 0 0 1.3299 6.5487 0.3858 H 0 0 0 0 0 0 3.7601 6.7086 -0.1269 H 0 0 0 0 0 0 5.0612 4.6437 -0.6249 H 0 0 0 0 0 0 3.9422 2.4358 -0.6188 H 0 0 0 0 0 0 -1.2538 -1.5161 -0.4772 H 0 0 0 0 0 0 -7.0768 -0.4988 -0.3589 H 0 0 0 0 0 0 -6.1873 -1.9426 -0.6545 H 0 0 0 0 0 0 -5.7572 -2.2283 1.8066 H 0 0 0 0 0 0 -6.6423 -0.7611 2.1363 H 0 0 0 0 0 0 -8.7221 -1.7909 1.1757 H 0 0 0 0 0 0 -7.8336 -3.2664 0.8409 H 0 0 0 0 0 0 -9.2409 -3.5841 3.0336 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 10 14 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 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 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 2 0 0 0 21 49 1 0 0 0 22 28 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 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03860138 > 7.55882 > 9.37873e-05 > 1 $$$$ ZINC03864030 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.3548 8.5039 -14.5500 C 0 0 0 0 0 0 0.5269 8.8871 -13.0727 C 0 0 0 0 0 0 -0.7380 9.5483 -12.5054 C 0 0 0 0 0 0 0.9546 7.6914 -12.2331 C 0 0 0 0 0 0 2.1998 7.6988 -11.5717 C 0 0 0 0 0 0 2.6005 6.5954 -10.7934 C 0 0 0 0 0 0 1.7641 5.4640 -10.6583 C 0 0 0 0 0 0 0.5179 5.4629 -11.3234 C 0 0 0 0 0 0 0.1163 6.5641 -12.1039 C 0 0 0 0 0 0 2.1393 4.4010 -9.9081 N 0 0 0 0 0 0 1.2258 3.7131 -8.9943 C 0 0 0 0 0 0 1.6090 3.9459 -7.5163 C 0 0 0 0 0 0 3.0254 3.6753 -7.2484 N 0 0 0 0 0 0 3.9418 4.3009 -8.2070 C 0 0 0 0 0 0 3.5307 4.0206 -9.6642 C 0 0 0 0 0 0 3.4526 3.0443 -6.1286 C 0 0 0 0 0 0 4.5992 2.2191 -6.1575 C 0 0 0 0 0 0 5.0462 1.5638 -4.9941 C 0 0 0 0 0 0 4.3545 1.7296 -3.7732 C 0 0 0 0 0 0 3.2025 2.5398 -3.7426 C 0 0 0 0 0 0 2.7572 3.1927 -4.9074 C 0 0 0 0 0 0 4.7332 1.0910 -2.5656 N 0 0 0 0 0 0 5.9302 0.6433 -2.1576 C 0 0 0 0 0 0 6.9358 0.6424 -2.8672 O 0 0 0 0 0 0 5.8925 0.1107 -0.8043 C 0 0 0 0 0 0 5.0801 0.5046 0.2145 C 0 0 0 0 0 0 4.1342 1.6483 0.1743 C 0 0 0 0 0 0 2.7419 1.4372 0.2769 C 0 0 0 0 0 0 1.8443 2.5186 0.1844 C 0 0 0 0 0 0 2.3325 3.8244 -0.0142 C 0 0 0 0 0 0 3.7196 4.0461 -0.1115 C 0 0 0 0 0 0 4.6148 2.9631 -0.0142 C 0 0 0 0 0 0 5.1527 -0.2358 1.6047 C 0 0 0 0 0 0 5.8880 -1.2465 1.6490 O 0 0 0 0 0 0 0.1058 9.3752 -15.1560 H 0 0 0 0 0 0 1.2751 8.0767 -14.9500 H 0 0 0 0 0 0 -0.4379 7.7682 -14.6867 H 0 0 0 0 0 0 1.3258 9.6286 -13.0243 H 0 0 0 0 0 0 -0.5849 9.8545 -11.4699 H 0 0 0 0 0 0 -1.0063 10.4380 -13.0753 H 0 0 0 0 0 0 -1.5922 8.8714 -12.5270 H 0 0 0 0 0 0 2.8565 8.5522 -11.6514 H 0 0 0 0 0 0 3.5511 6.6404 -10.2850 H 0 0 0 0 0 0 -0.1354 4.6065 -11.2558 H 0 0 0 0 0 0 -0.8394 6.5355 -12.6053 H 0 0 0 0 0 0 1.2568 2.6451 -9.2143 H 0 0 0 0 0 0 0.1932 4.0276 -9.1431 H 0 0 0 0 0 0 0.9732 3.3188 -6.8901 H 0 0 0 0 0 0 1.3989 4.9805 -7.2419 H 0 0 0 0 0 0 3.9294 5.3768 -8.0287 H 0 0 0 0 0 0 4.9732 3.9878 -8.0491 H 0 0 0 0 0 0 3.6355 2.9539 -9.8675 H 0 0 0 0 0 0 4.2085 4.5198 -10.3568 H 0 0 0 0 0 0 5.1398 2.0573 -7.0766 H 0 0 0 0 0 0 5.9172 0.9291 -5.0578 H 0 0 0 0 0 0 2.6606 2.6756 -2.8175 H 0 0 0 0 0 0 1.8848 3.8240 -4.8428 H 0 0 0 0 0 0 4.0651 1.0951 -1.8049 H 0 0 0 0 0 0 6.5783 -0.7002 -0.6037 H 0 0 0 0 0 0 2.3690 0.4371 0.4478 H 0 0 0 0 0 0 0.7837 2.3419 0.2796 H 0 0 0 0 0 0 1.6459 4.6552 -0.0779 H 0 0 0 0 0 0 4.1023 5.0453 -0.2545 H 0 0 0 0 0 0 5.6791 3.1341 -0.0883 H 0 0 0 0 0 0 4.4615 0.2257 2.5382 O 0 5 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC03864030 > 11.2938 > 8.99008e-05 > 1 $$$$ ZINC03864031 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.8870 5.6233 -16.8745 C 0 0 0 0 0 0 3.1040 5.3702 -15.5777 C 0 0 0 0 0 0 3.5466 4.0701 -14.8902 C 0 0 0 0 0 0 3.1943 6.5591 -14.6312 C 0 0 0 0 0 0 2.0304 7.2697 -14.2727 C 0 0 0 0 0 0 2.1079 8.3693 -13.3961 C 0 0 0 0 0 0 3.3490 8.7792 -12.8580 C 0 0 0 0 0 0 4.5112 8.0631 -13.2212 C 0 0 0 0 0 0 4.4365 6.9648 -14.0994 C 0 0 0 0 0 0 3.4326 9.8318 -12.0105 N 0 0 0 0 0 0 2.4889 10.9496 -11.9973 C 0 0 0 0 0 0 1.5745 10.8995 -10.7591 C 0 0 0 0 0 0 2.3412 10.8127 -9.5126 N 0 0 0 0 0 0 3.3753 9.7728 -9.5197 C 0 0 0 0 0 0 4.2470 9.8051 -10.7942 C 0 0 0 0 0 0 1.9915 11.4866 -8.3902 C 0 0 0 0 0 0 2.0738 10.8707 -7.1210 C 0 0 0 0 0 0 1.7080 11.5723 -5.9568 C 0 0 0 0 0 0 1.2479 12.9011 -6.0344 C 0 0 0 0 0 0 1.1783 13.5289 -7.2993 C 0 0 0 0 0 0 1.5432 12.8246 -8.4630 C 0 0 0 0 0 0 0.9172 13.5380 -4.8097 N 0 0 0 0 0 0 0.1581 14.6160 -4.5665 C 0 0 0 0 0 0 -0.3570 15.2878 -5.4617 O 0 0 0 0 0 0 0.0210 14.9876 -3.1600 C 0 0 0 0 0 0 0.1244 14.2137 -2.0455 C 0 0 0 0 0 0 -0.1347 14.8368 -0.7258 C 0 0 0 0 0 0 0.7620 14.6552 0.3522 C 0 0 0 0 0 0 0.5303 15.2758 1.5952 C 0 0 0 0 0 0 -0.6012 16.0937 1.7750 C 0 0 0 0 0 0 -1.4994 16.2874 0.7087 C 0 0 0 0 0 0 -1.2648 15.6648 -0.5330 C 0 0 0 0 0 0 0.3934 12.6674 -1.9553 C 0 0 0 0 0 0 1.3820 12.2533 -2.6014 O 0 0 0 0 0 0 4.9530 5.7492 -16.6845 H 0 0 0 0 0 0 3.7708 4.7939 -17.5723 H 0 0 0 0 0 0 3.5310 6.5255 -17.3730 H 0 0 0 0 0 0 2.0558 5.2461 -15.8543 H 0 0 0 0 0 0 4.5933 4.1088 -14.5884 H 0 0 0 0 0 0 2.9515 3.8821 -13.9958 H 0 0 0 0 0 0 3.4245 3.2131 -15.5528 H 0 0 0 0 0 0 1.0674 6.9747 -14.6619 H 0 0 0 0 0 0 1.1963 8.8796 -13.1261 H 0 0 0 0 0 0 5.4762 8.3623 -12.8416 H 0 0 0 0 0 0 5.3406 6.4372 -14.3631 H 0 0 0 0 0 0 3.0590 11.8796 -11.9838 H 0 0 0 0 0 0 1.8957 10.9812 -12.9112 H 0 0 0 0 0 0 0.9325 10.0200 -10.8181 H 0 0 0 0 0 0 0.9023 11.7567 -10.7647 H 0 0 0 0 0 0 2.8866 8.8015 -9.4336 H 0 0 0 0 0 0 4.0263 9.8755 -8.6505 H 0 0 0 0 0 0 4.9228 8.9505 -10.7790 H 0 0 0 0 0 0 4.8771 10.6954 -10.7806 H 0 0 0 0 0 0 2.4007 9.8478 -7.0205 H 0 0 0 0 0 0 1.7731 11.0840 -4.9931 H 0 0 0 0 0 0 0.8581 14.5543 -7.3968 H 0 0 0 0 0 0 1.4955 13.3392 -9.4093 H 0 0 0 0 0 0 1.2052 13.0340 -3.9526 H 0 0 0 0 0 0 -0.2027 16.0303 -3.0032 H 0 0 0 0 0 0 1.6319 14.0270 0.2231 H 0 0 0 0 0 0 1.2219 15.1161 2.4083 H 0 0 0 0 0 0 -0.7820 16.5654 2.7290 H 0 0 0 0 0 0 -2.3728 16.9077 0.8400 H 0 0 0 0 0 0 -1.9645 15.8094 -1.3428 H 0 0 0 0 0 0 -0.3961 11.9917 -1.2659 O 0 5 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 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC03864031 > 3.60994 > 7.29973e-05 > 1 $$$$ ZINC03864037 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 13.1343 6.2801 -7.6225 C 0 0 0 0 0 0 13.1978 4.8545 -8.1903 C 0 0 0 0 0 0 14.4816 4.1289 -7.7610 C 0 0 0 0 0 0 11.9569 4.0550 -7.8201 C 0 0 0 0 0 0 11.0821 3.5905 -8.8249 C 0 0 0 0 0 0 9.9257 2.8630 -8.4804 C 0 0 0 0 0 0 9.6295 2.5800 -7.1299 C 0 0 0 0 0 0 10.5086 3.0443 -6.1269 C 0 0 0 0 0 0 11.6593 3.7777 -6.4686 C 0 0 0 0 0 0 8.5064 1.8954 -6.8170 N 0 0 0 0 0 0 8.4907 0.9898 -5.6688 C 0 0 0 0 0 0 7.3737 -0.0594 -5.7734 C 0 0 0 0 0 0 6.0826 0.6067 -5.9537 N 0 0 0 0 0 0 6.0491 1.4862 -7.1324 C 0 0 0 0 0 0 7.2139 2.4923 -7.1501 C 0 0 0 0 0 0 5.0145 0.3225 -5.1725 C 0 0 0 0 0 0 4.9342 -0.7018 -4.4927 O 0 0 0 0 0 0 3.8864 1.3216 -5.1279 C 0 0 0 0 0 0 2.5993 0.8861 -5.5130 C 0 0 0 0 0 0 1.5065 1.7719 -5.5065 C 0 0 0 0 0 0 1.6909 3.1031 -5.0957 C 0 0 0 0 0 0 2.9609 3.5437 -4.6806 C 0 0 0 0 0 0 4.0724 2.6657 -4.6870 C 0 0 0 0 0 0 5.3447 3.0827 -4.1948 N 0 0 0 0 0 0 5.8984 4.3010 -4.0939 C 0 0 0 0 0 0 5.3548 5.3322 -4.4875 O 0 0 0 0 0 0 7.2537 4.2418 -3.5684 C 0 0 0 0 0 0 7.7395 3.3593 -2.6531 C 0 0 0 0 0 0 6.9276 2.3588 -1.9138 C 0 0 0 0 0 0 7.1527 0.9742 -2.0761 C 0 0 0 0 0 0 6.3215 0.0329 -1.4399 C 0 0 0 0 0 0 5.2585 0.4676 -0.6261 C 0 0 0 0 0 0 5.0367 1.8454 -0.4414 C 0 0 0 0 0 0 5.8690 2.7845 -1.0805 C 0 0 0 0 0 0 9.2673 3.3930 -2.2643 C 0 0 0 0 0 0 9.9674 4.2370 -2.8656 O 0 0 0 0 0 0 13.9970 6.8691 -7.9332 H 0 0 0 0 0 0 12.2380 6.7964 -7.9677 H 0 0 0 0 0 0 13.1104 6.2771 -6.5321 H 0 0 0 0 0 0 13.2240 4.9412 -9.2773 H 0 0 0 0 0 0 14.5317 3.1334 -8.2029 H 0 0 0 0 0 0 15.3691 4.6773 -8.0764 H 0 0 0 0 0 0 14.5323 4.0118 -6.6780 H 0 0 0 0 0 0 11.2880 3.7930 -9.8647 H 0 0 0 0 0 0 9.2667 2.5127 -9.2598 H 0 0 0 0 0 0 10.3003 2.8762 -5.0790 H 0 0 0 0 0 0 12.2974 4.1346 -5.6732 H 0 0 0 0 0 0 8.3647 1.5804 -4.7606 H 0 0 0 0 0 0 9.4559 0.4885 -5.5799 H 0 0 0 0 0 0 7.3946 -0.6843 -4.8787 H 0 0 0 0 0 0 7.5563 -0.7230 -6.6188 H 0 0 0 0 0 0 6.1246 0.8475 -8.0127 H 0 0 0 0 0 0 5.1096 2.0267 -7.2460 H 0 0 0 0 0 0 7.0244 3.2914 -6.4346 H 0 0 0 0 0 0 7.2553 2.9761 -8.1263 H 0 0 0 0 0 0 2.4544 -0.1397 -5.8208 H 0 0 0 0 0 0 0.5282 1.4284 -5.8094 H 0 0 0 0 0 0 0.8556 3.7874 -5.0794 H 0 0 0 0 0 0 3.0610 4.5621 -4.3352 H 0 0 0 0 0 0 5.9599 2.3710 -3.8201 H 0 0 0 0 0 0 7.9466 4.9632 -3.9783 H 0 0 0 0 0 0 7.9778 0.6348 -2.6846 H 0 0 0 0 0 0 6.5032 -1.0219 -1.5805 H 0 0 0 0 0 0 4.6205 -0.2552 -0.1405 H 0 0 0 0 0 0 4.2275 2.1857 0.1866 H 0 0 0 0 0 0 5.6909 3.8413 -0.9453 H 0 0 0 0 0 0 9.6714 2.5441 -1.4419 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 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 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03864037 > 20.0343 > 0.000109738 > 1 $$$$ ZINC03864038 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -6.7215 -4.2184 -7.1024 C 0 0 0 0 0 0 -7.5173 -4.6573 -5.8649 C 0 0 0 0 0 0 -7.5256 -6.1850 -5.7074 C 0 0 0 0 0 0 -7.0114 -3.9705 -4.6042 C 0 0 0 0 0 0 -7.8537 -3.0956 -3.8866 C 0 0 0 0 0 0 -7.3876 -2.4537 -2.7227 C 0 0 0 0 0 0 -6.0770 -2.6798 -2.2514 C 0 0 0 0 0 0 -5.2342 -3.5523 -2.9751 C 0 0 0 0 0 0 -5.6962 -4.1903 -4.1421 C 0 0 0 0 0 0 -5.6447 -2.0549 -1.1330 N 0 0 0 0 0 0 -4.6788 -2.6871 -0.2369 C 0 0 0 0 0 0 -4.7762 -2.1380 1.1923 C 0 0 0 0 0 0 -4.5967 -0.6840 1.1812 N 0 0 0 0 0 0 -5.5823 -0.0023 0.3264 C 0 0 0 0 0 0 -5.6376 -0.5899 -1.0992 C 0 0 0 0 0 0 -3.6982 -0.0751 1.9949 C 0 0 0 0 0 0 -3.1992 -0.6482 2.9680 O 0 0 0 0 0 0 -3.3317 1.3682 1.7405 C 0 0 0 0 0 0 -3.4273 2.2711 2.8243 C 0 0 0 0 0 0 -3.1338 3.6382 2.6604 C 0 0 0 0 0 0 -2.7353 4.1220 1.4021 C 0 0 0 0 0 0 -2.6050 3.2338 0.3195 C 0 0 0 0 0 0 -2.8619 1.8565 0.4822 C 0 0 0 0 0 0 -2.6999 1.0531 -0.6739 N 0 0 0 0 0 0 -1.8562 0.0295 -0.8498 C 0 0 0 0 0 0 -1.1031 -0.3537 0.0451 O 0 0 0 0 0 0 -1.9591 -0.6605 -2.1318 C 0 0 0 0 0 0 -2.4021 -0.1930 -3.3293 C 0 0 0 0 0 0 -2.3820 -1.1110 -4.4897 C 0 0 0 0 0 0 -1.2224 -1.8589 -4.7963 C 0 0 0 0 0 0 -1.2152 -2.7653 -5.8748 C 0 0 0 0 0 0 -2.3721 -2.9378 -6.6583 C 0 0 0 0 0 0 -3.5339 -2.2016 -6.3593 C 0 0 0 0 0 0 -3.5390 -1.2989 -5.2789 C 0 0 0 0 0 0 -2.8691 1.2621 -3.7006 C 0 0 0 0 0 0 -3.7173 1.7728 -2.9345 O 0 0 0 0 0 0 -7.1233 -4.6675 -8.0105 H 0 0 0 0 0 0 -6.7626 -3.1353 -7.2241 H 0 0 0 0 0 0 -5.6719 -4.5034 -7.0276 H 0 0 0 0 0 0 -8.5506 -4.3436 -6.0200 H 0 0 0 0 0 0 -8.1297 -6.4831 -4.8499 H 0 0 0 0 0 0 -7.9428 -6.6694 -6.5902 H 0 0 0 0 0 0 -6.5203 -6.5790 -5.5569 H 0 0 0 0 0 0 -8.8610 -2.9050 -4.2242 H 0 0 0 0 0 0 -8.0460 -1.7894 -2.1840 H 0 0 0 0 0 0 -4.2137 -3.7138 -2.6619 H 0 0 0 0 0 0 -5.0245 -4.8364 -4.6866 H 0 0 0 0 0 0 -3.6726 -2.5251 -0.6267 H 0 0 0 0 0 0 -4.8416 -3.7655 -0.2208 H 0 0 0 0 0 0 -4.0316 -2.6437 1.8092 H 0 0 0 0 0 0 -5.7484 -2.3751 1.6248 H 0 0 0 0 0 0 -6.5582 -0.1284 0.7949 H 0 0 0 0 0 0 -5.4319 1.0748 0.2627 H 0 0 0 0 0 0 -4.7754 -0.2536 -1.6727 H 0 0 0 0 0 0 -6.5028 -0.1810 -1.6211 H 0 0 0 0 0 0 -3.7415 1.9062 3.7916 H 0 0 0 0 0 0 -3.2218 4.3149 3.4975 H 0 0 0 0 0 0 -2.5210 5.1711 1.2629 H 0 0 0 0 0 0 -2.2938 3.6074 -0.6470 H 0 0 0 0 0 0 -3.1755 1.3719 -1.5382 H 0 0 0 0 0 0 -1.6407 -1.6897 -2.1036 H 0 0 0 0 0 0 -0.3294 -1.7236 -4.2043 H 0 0 0 0 0 0 -0.3180 -3.3209 -6.1009 H 0 0 0 0 0 0 -2.3673 -3.6272 -7.4888 H 0 0 0 0 0 0 -4.4255 -2.3216 -6.9542 H 0 0 0 0 0 0 -4.4384 -0.7450 -5.0496 H 0 0 0 0 0 0 -2.3417 1.7897 -4.6997 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 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 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03864038 > 13.6275 > 9.29066e-05 > 1 $$$$ ZINC03864065 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.1782 -4.9781 0.0625 C 0 0 0 0 0 0 -2.3783 -4.2556 0.1874 C 0 0 0 0 0 0 -2.3577 -2.8476 0.1967 C 0 0 0 0 0 0 -1.1354 -2.1405 0.0790 C 0 0 0 0 0 0 0.0695 -2.8806 -0.0417 C 0 0 0 0 0 0 0.0440 -4.2908 -0.0509 C 0 0 0 0 0 0 1.3013 -2.2104 -0.1510 C 0 0 0 0 0 0 1.3451 -0.8063 -0.1476 C 0 0 0 0 0 0 0.1541 -0.0511 -0.0326 C 0 0 0 0 0 0 -1.0917 -0.7200 0.0907 C 0 0 0 0 0 0 -2.3361 0.0690 0.2153 C 0 0 0 0 0 0 -2.5668 1.0498 1.1109 C 0 0 0 0 0 0 -3.7596 1.8535 1.1870 C 0 0 0 0 0 0 -4.7847 1.7753 0.5062 O 0 0 0 0 0 0 -3.5263 2.6948 2.2098 N 0 0 0 0 0 0 -2.3417 2.4484 2.8028 C 0 0 0 0 0 0 -1.8766 2.9994 3.7972 O 0 0 0 0 0 0 -1.7546 1.4590 2.1386 N 0 0 0 0 0 0 -4.5210 3.6258 2.7435 C 0 0 0 0 0 0 -5.4420 2.9741 3.7623 C 0 0 0 0 0 0 -6.6357 2.3509 3.3423 C 0 0 0 0 0 0 -7.4781 1.7306 4.2858 C 0 0 0 0 0 0 -7.1284 1.7284 5.6494 C 0 0 0 0 0 0 -5.9350 2.3450 6.0704 C 0 0 0 0 0 0 -5.0912 2.9657 5.1284 C 0 0 0 0 0 0 -7.9378 1.1296 6.5548 F 0 0 0 0 0 0 0.1314 1.3267 -0.0556 O 0 0 0 0 0 0 1.3456 2.0521 -0.1733 C 0 0 0 0 0 0 1.0725 3.5411 -0.1434 C 0 0 0 0 0 0 1.2837 4.3315 -1.2922 C 0 0 0 0 0 0 1.0098 5.7135 -1.2581 C 0 0 0 0 0 0 0.5211 6.3214 -0.0808 C 0 0 0 0 0 0 0.3138 5.5240 1.0662 C 0 0 0 0 0 0 0.5895 4.1424 1.0374 C 0 0 0 0 0 0 0.2240 7.7968 -0.0510 C 0 0 0 0 0 0 -0.2225 8.2980 1.0052 O 0 0 0 0 0 0 -1.1946 -6.0582 0.0557 H 0 0 0 0 0 0 -3.3184 -4.7804 0.2776 H 0 0 0 0 0 0 -3.2972 -2.3256 0.2991 H 0 0 0 0 0 0 0.9623 -4.8521 -0.1440 H 0 0 0 0 0 0 2.2209 -2.7693 -0.2431 H 0 0 0 0 0 0 2.3086 -0.3301 -0.2436 H 0 0 0 0 0 0 -3.0899 -0.1205 -0.5363 H 0 0 0 0 0 0 -0.8325 1.0912 2.3030 H 0 0 0 0 0 0 -4.0199 4.4821 3.1997 H 0 0 0 0 0 0 -5.1149 4.0404 1.9268 H 0 0 0 0 0 0 -6.9029 2.3437 2.2946 H 0 0 0 0 0 0 -8.3922 1.2538 3.9659 H 0 0 0 0 0 0 -5.6673 2.3390 7.1163 H 0 0 0 0 0 0 -4.1712 3.4320 5.4540 H 0 0 0 0 0 0 2.0147 1.8098 0.6536 H 0 0 0 0 0 0 1.8521 1.7916 -1.1038 H 0 0 0 0 0 0 1.6472 3.8878 -2.2064 H 0 0 0 0 0 0 1.1656 6.3260 -2.1350 H 0 0 0 0 0 0 -0.0606 5.9899 1.9672 H 0 0 0 0 0 0 0.4224 3.5503 1.9242 H 0 0 0 0 0 0 0.4332 8.4714 -1.0843 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03864065 > 15.6385 > 0.000108427 > 1 $$$$ ZINC03864109 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.7477 -9.2776 2.0590 C 0 0 0 0 0 0 -4.0007 -7.8104 1.6975 C 0 0 0 0 0 0 -4.7426 -7.0796 2.8286 C 0 0 0 0 0 0 -2.7222 -7.2211 1.4877 O 0 0 0 0 0 0 -2.6125 -6.0390 0.7820 C 0 0 0 0 0 0 -3.6950 -5.3597 0.1691 C 0 0 0 0 0 0 -3.4727 -4.1598 -0.5314 C 0 0 0 0 0 0 -2.1749 -3.6290 -0.6252 C 0 0 0 0 0 0 -1.0811 -4.2796 -0.0199 C 0 0 0 0 0 0 -1.3195 -5.4870 0.6739 C 0 0 0 0 0 0 0.2712 -3.6985 -0.1042 C 0 0 0 0 0 0 0.5016 -2.3270 0.0665 C 0 0 0 0 0 0 1.8053 -1.8078 -0.0631 C 0 0 0 0 0 0 2.8591 -2.7198 -0.3614 C 0 0 0 0 0 0 4.2087 -2.3172 -0.5492 C 0 0 0 0 0 0 5.2115 -3.2606 -0.8380 C 0 0 0 0 0 0 4.8818 -4.6206 -0.9474 C 0 0 0 0 0 0 3.5471 -5.0243 -0.7716 C 0 0 0 0 0 0 2.5259 -4.0956 -0.4865 C 0 0 0 0 0 0 1.2739 -4.5637 -0.3435 N 0 0 0 0 0 0 2.0372 -0.3406 0.1795 C 0 0 0 0 0 0 2.9737 0.0098 0.9038 O 0 0 0 0 0 0 1.1554 0.4907 -0.4026 N 0 0 0 0 0 0 1.1938 1.8381 -0.5787 C 0 0 0 0 0 0 2.5694 2.8123 -0.6601 S 0 0 0 0 0 0 -0.0709 2.3107 -0.8101 N 0 0 0 0 0 0 -0.2922 3.4493 -1.7057 C 0 0 0 0 0 0 -1.1537 2.0059 0.0718 C 0 0 0 0 0 0 -1.2774 2.8285 1.2161 C 0 0 0 0 0 0 -2.3533 2.6726 2.1082 C 0 0 0 0 0 0 -3.3326 1.6978 1.8553 C 0 0 0 0 0 0 -3.2240 0.8781 0.7166 C 0 0 0 0 0 0 -2.1404 1.0055 -0.1831 C 0 0 0 0 0 0 -2.0809 0.0521 -1.3481 C 0 0 0 0 0 0 -0.9608 -0.2755 -1.8003 O 0 0 0 0 0 0 -3.1411 -9.3619 2.9610 H 0 0 0 0 0 0 -4.6832 -9.8103 2.2291 H 0 0 0 0 0 0 -3.2161 -9.7860 1.2543 H 0 0 0 0 0 0 -4.5911 -7.8029 0.7811 H 0 0 0 0 0 0 -4.1648 -7.1036 3.7527 H 0 0 0 0 0 0 -4.9218 -6.0327 2.5857 H 0 0 0 0 0 0 -5.7103 -7.5405 3.0256 H 0 0 0 0 0 0 -4.7060 -5.7297 0.2178 H 0 0 0 0 0 0 -4.2893 -3.6325 -1.0042 H 0 0 0 0 0 0 -2.0166 -2.7142 -1.1802 H 0 0 0 0 0 0 -0.4861 -5.9949 1.1355 H 0 0 0 0 0 0 -0.3384 -1.6761 0.2711 H 0 0 0 0 0 0 4.5035 -1.2807 -0.4800 H 0 0 0 0 0 0 6.2334 -2.9350 -0.9769 H 0 0 0 0 0 0 5.6458 -5.3507 -1.1706 H 0 0 0 0 0 0 3.2778 -6.0644 -0.8622 H 0 0 0 0 0 0 0.3373 0.0491 -0.8504 H 0 0 0 0 0 0 -1.3450 3.5116 -1.9834 H 0 0 0 0 0 0 -0.0092 4.3864 -1.2260 H 0 0 0 0 0 0 0.2811 3.3371 -2.6270 H 0 0 0 0 0 0 -0.5410 3.5964 1.4037 H 0 0 0 0 0 0 -2.4318 3.3084 2.9770 H 0 0 0 0 0 0 -4.1677 1.5740 2.5286 H 0 0 0 0 0 0 -3.9749 0.1243 0.5236 H 0 0 0 0 0 0 -3.1395 -0.4747 -1.7518 O 0 5 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 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 46 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 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 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 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 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03864109 > -33.4959 > 7.11791e-05 > 1 $$$$ ZINC03866675 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.8123 5.2288 0.5112 C 0 0 0 0 0 0 1.7164 3.8671 0.1349 O 0 0 0 0 0 0 1.3380 3.5550 -1.1181 C 0 0 0 0 0 0 1.0633 4.4001 -1.9727 O 0 0 0 0 0 0 1.2852 2.0846 -1.3644 C 0 0 0 0 0 0 0.9059 1.6095 -2.6408 C 0 0 0 0 0 0 0.8478 0.2264 -2.9045 C 0 0 0 0 0 0 1.1739 -0.7037 -1.8969 C 0 0 0 0 0 0 1.5447 -0.2377 -0.6189 C 0 0 0 0 0 0 1.6035 1.1448 -0.3541 C 0 0 0 0 0 0 1.0896 -2.1932 -2.1809 C 0 0 0 0 0 0 1.9602 -2.9484 -1.3490 O 0 0 0 0 0 0 1.9460 -4.3219 -1.4654 C 0 0 0 0 0 0 1.1661 -5.0368 -2.4072 C 0 0 0 0 0 0 1.2161 -6.4439 -2.4514 C 0 0 0 0 0 0 2.0391 -7.1700 -1.5666 C 0 0 0 0 0 0 2.8133 -6.4547 -0.6277 C 0 0 0 0 0 0 2.7675 -5.0480 -0.5820 C 0 0 0 0 0 0 2.0296 -8.6434 -1.6582 C 0 0 0 0 0 0 2.1702 -9.5754 -0.6873 C 0 0 0 0 0 0 2.1421 -10.9912 -0.9339 C 0 0 0 0 0 0 2.9024 -11.9678 -0.3362 C 0 0 0 0 0 0 2.5767 -13.2805 -0.7852 C 0 0 0 0 0 0 1.5678 -13.2852 -1.7106 C 0 0 0 0 0 0 1.0602 -11.6716 -2.1268 S 0 0 0 0 0 0 0.8085 -14.7155 -2.4362 S 0 0 0 0 0 0 0.2256 -14.3108 -3.7245 O 0 0 0 0 0 0 1.7895 -15.8096 -2.3617 O 0 0 0 0 0 0 -0.4977 -15.1059 -1.3604 N 0 0 0 0 0 0 -0.1995 -15.7690 -0.0741 C 0 0 0 0 0 0 -0.2151 -14.7751 1.1018 C 0 0 0 0 0 0 -1.5302 -13.9915 1.1481 C 0 0 0 0 0 0 -1.7400 -13.2743 -0.1886 C 0 0 0 0 0 0 -1.7117 -14.2624 -1.3710 C 0 0 0 0 0 0 2.2837 -9.2641 0.8426 C 0 0 0 0 0 0 1.2068 -9.2369 1.4771 O 0 0 0 0 0 0 2.1291 5.3053 1.5511 H 0 0 0 0 0 0 2.5422 5.7520 -0.1078 H 0 0 0 0 0 0 0.8478 5.7282 0.4102 H 0 0 0 0 0 0 0.6562 2.3085 -3.4268 H 0 0 0 0 0 0 0.5534 -0.1199 -3.8846 H 0 0 0 0 0 0 1.7874 -0.9448 0.1623 H 0 0 0 0 0 0 1.8954 1.4686 0.6344 H 0 0 0 0 0 0 0.0560 -2.5060 -2.0250 H 0 0 0 0 0 0 1.3428 -2.3656 -3.2282 H 0 0 0 0 0 0 0.5165 -4.5344 -3.1052 H 0 0 0 0 0 0 0.6070 -6.9757 -3.1667 H 0 0 0 0 0 0 3.4626 -6.9777 0.0589 H 0 0 0 0 0 0 3.3692 -4.5255 0.1459 H 0 0 0 0 0 0 1.9194 -9.0138 -2.6645 H 0 0 0 0 0 0 3.6547 -11.7757 0.4172 H 0 0 0 0 0 0 3.0574 -14.1673 -0.4022 H 0 0 0 0 0 0 -0.9449 -16.5467 0.0921 H 0 0 0 0 0 0 0.7639 -16.2773 -0.1266 H 0 0 0 0 0 0 0.6188 -14.0778 1.0178 H 0 0 0 0 0 0 -0.0677 -15.3089 2.0410 H 0 0 0 0 0 0 -1.5053 -13.2645 1.9611 H 0 0 0 0 0 0 -2.3636 -14.6655 1.3477 H 0 0 0 0 0 0 -0.9694 -12.5134 -0.3110 H 0 0 0 0 0 0 -2.6884 -12.7363 -0.1776 H 0 0 0 0 0 0 -1.7839 -13.7206 -2.3150 H 0 0 0 0 0 0 -2.5839 -14.9145 -1.3260 H 0 0 0 0 0 0 3.4464 -9.1784 1.2974 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 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 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 19 1 0 0 0 17 18 1 0 0 0 17 48 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 35 1 0 0 0 21 25 1 0 0 0 21 22 2 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 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 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 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03866675 > 8.51687 > 4.49856e-05 > 1 $$$$ ZINC03866755 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.2330 -1.0328 0.9805 C 0 0 0 0 0 0 5.2862 -2.0476 0.6890 O 0 0 0 0 0 0 4.0109 -1.6750 0.3145 C 0 0 0 0 0 0 3.5778 -0.3269 0.2402 C 0 0 0 0 0 0 2.2628 -0.0028 -0.1498 C 0 0 0 0 0 0 1.3695 -1.0461 -0.4640 C 0 0 0 0 0 0 1.7852 -2.3877 -0.3939 C 0 0 0 0 0 0 3.1063 -2.7141 -0.0012 C 0 0 0 0 0 0 3.5782 -4.0064 0.0985 O 0 0 0 0 0 0 2.6818 -5.0821 -0.1600 C 0 0 0 0 0 0 3.3200 -6.4460 0.0316 C 0 0 0 0 0 0 4.7088 -6.5844 0.2449 C 0 0 0 0 0 0 5.2732 -7.8643 0.4125 C 0 0 0 0 0 0 4.4519 -9.0088 0.3653 C 0 0 0 0 0 0 3.0620 -8.8855 0.1494 C 0 0 0 0 0 0 2.5070 -7.5980 -0.0176 C 0 0 0 0 0 0 2.1827 -10.1060 0.0975 C 0 0 0 0 0 0 0.9553 -9.9526 -0.0955 O 0 0 0 0 0 0 1.8645 1.4158 -0.1840 C 0 0 0 0 0 0 1.1483 2.1030 -1.1019 C 0 0 0 0 0 0 0.6760 1.6355 -2.4040 C 0 0 0 0 0 0 0.8655 0.5395 -2.9195 O 0 0 0 0 0 0 -0.0137 2.5756 -3.0489 N 0 0 0 0 0 0 -0.1680 3.8130 -2.4817 C 0 0 0 0 0 0 -0.8340 4.7243 -3.1091 N 0 0 0 0 0 0 -0.9425 5.9543 -2.4643 C 0 0 0 0 0 0 -2.0183 6.2054 -1.5850 C 0 0 0 0 0 0 -2.1297 7.4513 -0.9379 C 0 0 0 0 0 0 -1.1721 8.4565 -1.1737 C 0 0 0 0 0 0 -0.1062 8.2168 -2.0622 C 0 0 0 0 0 0 0.0057 6.9710 -2.7096 C 0 0 0 0 0 0 0.6879 3.7933 -0.8930 S 0 0 0 0 0 0 6.4029 -0.3867 0.1183 H 0 0 0 0 0 0 5.9194 -0.4288 1.8327 H 0 0 0 0 0 0 7.1854 -1.4960 1.2378 H 0 0 0 0 0 0 4.2481 0.4827 0.4800 H 0 0 0 0 0 0 0.3535 -0.8286 -0.7583 H 0 0 0 0 0 0 1.0666 -3.1516 -0.6472 H 0 0 0 0 0 0 1.8222 -5.0182 0.5092 H 0 0 0 0 0 0 2.3177 -5.0258 -1.1869 H 0 0 0 0 0 0 5.3432 -5.7113 0.2813 H 0 0 0 0 0 0 6.3342 -7.9729 0.5772 H 0 0 0 0 0 0 4.8752 -9.9952 0.4929 H 0 0 0 0 0 0 1.4426 -7.5110 -0.1838 H 0 0 0 0 0 0 2.1315 1.9579 0.7112 H 0 0 0 0 0 0 -0.3954 2.3738 -3.9575 H 0 0 0 0 0 0 -2.7615 5.4420 -1.4037 H 0 0 0 0 0 0 -2.9528 7.6360 -0.2631 H 0 0 0 0 0 0 -1.2590 9.4129 -0.6785 H 0 0 0 0 0 0 0.6246 8.9895 -2.2509 H 0 0 0 0 0 0 0.8228 6.7975 -3.3951 H 0 0 0 0 0 0 2.7071 -11.2323 0.2491 O 0 5 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 19 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 10 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 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 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 32 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 23 46 1 0 0 0 24 25 2 0 0 0 24 32 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 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03866755 > 9.07947 > 8.71076e-05 > 1 $$$$ ZINC03866757 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.4479 7.2298 0.5905 C 0 0 0 0 0 0 -3.2273 7.5803 -0.0428 O 0 0 0 0 0 0 -2.2507 6.6114 -0.1450 C 0 0 0 0 0 0 -2.5101 5.2280 0.0201 C 0 0 0 0 0 0 -1.4763 4.2733 -0.0796 C 0 0 0 0 0 0 -0.1716 4.7158 -0.3684 C 0 0 0 0 0 0 0.0975 6.0840 -0.5518 C 0 0 0 0 0 0 -0.9388 7.0436 -0.4440 C 0 0 0 0 0 0 -0.7467 8.3994 -0.6116 O 0 0 0 0 0 0 0.5596 8.8680 -0.9298 C 0 0 0 0 0 0 0.6286 10.3739 -1.1058 C 0 0 0 0 0 0 -0.5018 11.1935 -0.8965 C 0 0 0 0 0 0 -0.4028 12.5887 -1.0661 C 0 0 0 0 0 0 0.8254 13.1680 -1.4444 C 0 0 0 0 0 0 1.9640 12.3602 -1.6559 C 0 0 0 0 0 0 1.8535 10.9634 -1.4830 C 0 0 0 0 0 0 3.2772 12.9750 -2.0594 C 0 0 0 0 0 0 4.2618 12.2221 -2.2367 O 0 0 0 0 0 0 -1.7048 2.8258 0.0849 C 0 0 0 0 0 0 -2.4735 2.1447 0.9650 C 0 0 0 0 0 0 -3.2188 2.6694 2.1079 C 0 0 0 0 0 0 -3.2833 3.8311 2.4952 O 0 0 0 0 0 0 -3.8651 1.7046 2.7592 N 0 0 0 0 0 0 -3.7512 0.3971 2.3399 C 0 0 0 0 0 0 -4.3466 -0.5971 2.9204 N 0 0 0 0 0 0 -5.1485 -0.3386 4.0345 C 0 0 0 0 0 0 -4.5849 -0.3131 5.3286 C 0 0 0 0 0 0 -5.3942 -0.0430 6.4490 C 0 0 0 0 0 0 -6.7724 0.1937 6.2827 C 0 0 0 0 0 0 -7.3418 0.1537 4.9954 C 0 0 0 0 0 0 -6.5330 -0.1161 3.8745 C 0 0 0 0 0 0 -2.6635 0.3905 0.9094 S 0 0 0 0 0 0 -4.2775 6.7627 1.5620 H 0 0 0 0 0 0 -5.0369 8.1316 0.7567 H 0 0 0 0 0 0 -5.0400 6.5603 -0.0341 H 0 0 0 0 0 0 -3.5118 4.8824 0.2148 H 0 0 0 0 0 0 0.6377 4.0053 -0.4523 H 0 0 0 0 0 0 1.1129 6.3737 -0.7731 H 0 0 0 0 0 0 1.2568 8.5940 -0.1366 H 0 0 0 0 0 0 0.9034 8.4089 -1.8581 H 0 0 0 0 0 0 -1.4455 10.7559 -0.6063 H 0 0 0 0 0 0 -1.2652 13.2176 -0.9073 H 0 0 0 0 0 0 0.9116 14.2372 -1.5771 H 0 0 0 0 0 0 2.7290 10.3512 -1.6459 H 0 0 0 0 0 0 -1.2219 2.2303 -0.6759 H 0 0 0 0 0 0 -4.4178 1.9336 3.5693 H 0 0 0 0 0 0 -3.5290 -0.4988 5.4658 H 0 0 0 0 0 0 -4.9572 -0.0203 7.4368 H 0 0 0 0 0 0 -7.3933 0.3998 7.1428 H 0 0 0 0 0 0 -8.4003 0.3274 4.8670 H 0 0 0 0 0 0 -6.9784 -0.1497 2.8904 H 0 0 0 0 0 0 3.3414 14.2165 -2.2043 O 0 5 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 19 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 10 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 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 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 32 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 23 46 1 0 0 0 24 25 2 0 0 0 24 32 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 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03866757 > 9.93597 > 0.000104426 > 1 $$$$ ZINC03866813 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.8726 16.2563 -3.9658 C 0 0 0 0 0 0 7.1336 15.8109 -2.6428 O 0 0 0 0 0 0 6.9309 14.4798 -2.3538 C 0 0 0 0 0 0 7.1571 14.0738 -1.0249 C 0 0 0 0 0 0 6.9728 12.7321 -0.6394 C 0 0 0 0 0 0 6.5543 11.7636 -1.5754 C 0 0 0 0 0 0 6.3368 12.1681 -2.9102 C 0 0 0 0 0 0 6.5179 13.5099 -3.2994 C 0 0 0 0 0 0 6.3762 10.3583 -1.1609 C 0 0 0 0 0 0 7.4997 9.6555 -0.6809 C 0 0 0 0 0 0 7.3782 8.3124 -0.2789 C 0 0 0 0 0 0 6.1985 7.6648 -0.3395 N 0 0 0 0 0 0 5.1164 8.3257 -0.7880 C 0 0 0 0 0 0 5.1373 9.6728 -1.2106 C 0 0 0 0 0 0 3.9204 10.3369 -1.6674 C 0 0 0 0 0 0 2.9571 10.8649 -2.0318 N 0 0 0 0 0 0 3.6415 7.3422 -0.7973 S 0 0 0 0 0 0 4.1305 5.6717 -0.2459 C 0 0 0 0 0 0 2.9942 4.6504 -0.2105 C 0 0 0 0 0 0 3.2646 3.4674 -0.0222 O 0 0 0 0 0 0 1.7508 5.1265 -0.3993 N 0 0 0 0 0 0 0.5048 4.4429 -0.4286 C 0 0 0 0 0 0 -0.5941 5.1337 -0.9831 C 0 0 0 0 0 0 -1.8655 4.5312 -1.0375 C 0 0 0 0 0 0 -2.0516 3.2315 -0.5300 C 0 0 0 0 0 0 -0.9649 2.5355 0.0367 C 0 0 0 0 0 0 0.3081 3.1397 0.0908 C 0 0 0 0 0 0 -1.1579 1.1967 0.5696 C 0 0 0 0 0 0 -1.3143 0.1317 0.9935 N 0 0 0 0 0 0 8.5236 7.5289 0.2351 C 0 0 0 0 0 0 9.5846 8.1540 0.9295 C 0 0 0 0 0 0 10.6812 7.4123 1.4128 C 0 0 0 0 0 0 10.7443 6.0128 1.2105 C 0 0 0 0 0 0 9.6910 5.3846 0.5210 C 0 0 0 0 0 0 8.5973 6.1303 0.0406 C 0 0 0 0 0 0 11.7747 5.2091 1.6456 O 0 0 0 0 0 0 12.8439 5.8155 2.3562 C 0 0 0 0 0 0 7.0596 17.3283 -4.0278 H 0 0 0 0 0 0 7.5266 15.7657 -4.6878 H 0 0 0 0 0 0 5.8320 16.0868 -4.2458 H 0 0 0 0 0 0 7.4736 14.8039 -0.2942 H 0 0 0 0 0 0 7.1506 12.4460 0.3871 H 0 0 0 0 0 0 6.0235 11.4426 -3.6469 H 0 0 0 0 0 0 6.3331 13.7689 -4.3307 H 0 0 0 0 0 0 8.4596 10.1496 -0.6442 H 0 0 0 0 0 0 4.5655 5.7377 0.7517 H 0 0 0 0 0 0 4.9111 5.2955 -0.9078 H 0 0 0 0 0 0 1.7268 6.1160 -0.6023 H 0 0 0 0 0 0 -0.4709 6.1322 -1.3783 H 0 0 0 0 0 0 -2.6988 5.0669 -1.4692 H 0 0 0 0 0 0 -3.0291 2.7712 -0.5730 H 0 0 0 0 0 0 1.1187 2.5865 0.5422 H 0 0 0 0 0 0 9.5597 9.2180 1.1095 H 0 0 0 0 0 0 11.4609 7.9416 1.9385 H 0 0 0 0 0 0 9.7230 4.3168 0.3598 H 0 0 0 0 0 0 7.8045 5.6189 -0.4858 H 0 0 0 0 0 0 13.3613 6.5548 1.7433 H 0 0 0 0 0 0 12.4947 6.2872 3.2757 H 0 0 0 0 0 0 13.5702 5.0516 2.6336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 3 0 0 0 17 18 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 22 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 28 1 0 0 0 27 52 1 0 0 0 28 29 3 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC03866813 > -24.4929 > 6.34614e-05 > 1 $$$$ ZINC03866849 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 20.1211 -8.0418 3.6134 C 0 0 0 0 0 0 18.8484 -7.5006 3.9199 O 0 0 0 0 0 0 18.4495 -7.4439 5.2035 C 0 0 0 0 0 0 19.1377 -7.8400 6.1460 O 0 0 0 0 0 0 17.0895 -6.8521 5.3682 C 0 0 0 0 0 0 16.5402 -6.7322 6.6652 C 0 0 0 0 0 0 15.2583 -6.1791 6.8547 C 0 0 0 0 0 0 14.5025 -5.7419 5.7483 C 0 0 0 0 0 0 15.0471 -5.8498 4.4516 C 0 0 0 0 0 0 16.3287 -6.4033 4.2616 C 0 0 0 0 0 0 13.1295 -5.1304 5.9625 C 0 0 0 0 0 0 12.3014 -5.2641 4.8141 O 0 0 0 0 0 0 11.0306 -4.7249 4.8364 C 0 0 0 0 0 0 10.4824 -4.0702 5.9695 C 0 0 0 0 0 0 9.1791 -3.5396 5.9329 C 0 0 0 0 0 0 8.4005 -3.6617 4.7694 C 0 0 0 0 0 0 8.9320 -4.3091 3.6399 C 0 0 0 0 0 0 10.2475 -4.8290 3.6589 C 0 0 0 0 0 0 10.7945 -5.5106 2.4656 C 0 0 0 0 0 0 10.7763 -5.0581 1.2573 N 0 0 0 0 0 0 10.3516 -3.7899 1.0218 N 0 0 0 0 0 0 10.2218 -3.2372 -0.1927 C 0 0 0 0 0 0 10.5140 -3.8058 -1.2441 O 0 0 0 0 0 0 9.7543 -1.8089 -0.1901 C 0 0 0 0 0 0 10.2154 -0.9198 -1.1852 C 0 0 0 0 0 0 9.7816 0.4204 -1.2048 C 0 0 0 0 0 0 8.8758 0.8880 -0.2307 C 0 0 0 0 0 0 8.3915 -0.0024 0.7501 C 0 0 0 0 0 0 8.8252 -1.3428 0.7706 C 0 0 0 0 0 0 8.3966 2.3282 -0.2705 C 0 0 0 0 0 0 8.0063 2.7997 1.0137 O 0 0 0 0 0 0 7.5414 4.0920 1.1231 C 0 0 0 0 0 0 7.1775 4.5295 2.4126 C 0 0 0 0 0 0 6.6910 5.8344 2.6221 C 0 0 0 0 0 0 6.5631 6.7198 1.5360 C 0 0 0 0 0 0 6.9227 6.2964 0.2428 C 0 0 0 0 0 0 7.4094 4.9906 0.0343 C 0 0 0 0 0 0 20.9136 -7.4683 4.0960 H 0 0 0 0 0 0 20.1918 -9.0791 3.9434 H 0 0 0 0 0 0 20.2873 -8.0143 2.5367 H 0 0 0 0 0 0 17.1051 -7.0663 7.5248 H 0 0 0 0 0 0 14.8575 -6.0939 7.8543 H 0 0 0 0 0 0 14.4821 -5.5094 3.5953 H 0 0 0 0 0 0 16.7171 -6.4766 3.2559 H 0 0 0 0 0 0 13.2673 -4.0763 6.2078 H 0 0 0 0 0 0 12.6579 -5.6206 6.8158 H 0 0 0 0 0 0 11.0412 -3.9614 6.8861 H 0 0 0 0 0 0 8.7734 -3.0453 6.8043 H 0 0 0 0 0 0 7.3942 -3.2675 4.7465 H 0 0 0 0 0 0 8.3185 -4.4200 2.7566 H 0 0 0 0 0 0 11.2637 -6.4809 2.6327 H 0 0 0 0 0 0 10.1480 -3.2329 1.8368 H 0 0 0 0 0 0 10.9079 -1.2712 -1.9382 H 0 0 0 0 0 0 10.1462 1.0872 -1.9727 H 0 0 0 0 0 0 7.6805 0.3433 1.4870 H 0 0 0 0 0 0 8.4257 -2.0068 1.5228 H 0 0 0 0 0 0 7.5548 2.3811 -0.9624 H 0 0 0 0 0 0 9.1996 2.9540 -0.6637 H 0 0 0 0 0 0 7.2745 3.8536 3.2494 H 0 0 0 0 0 0 6.4167 6.1544 3.6167 H 0 0 0 0 0 0 6.1901 7.7215 1.6945 H 0 0 0 0 0 0 6.8252 6.9745 -0.5924 H 0 0 0 0 0 0 7.6739 4.7044 -0.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 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 21 22 1 0 0 0 21 52 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 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 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03866849 > 50.0835 > 9.04746e-05 > 1 $$$$ ZINC03866897 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 6.1753 2.1140 1.5282 C 0 0 0 0 0 0 5.8689 2.2715 0.0537 C 0 0 0 0 0 0 6.8898 2.1301 -0.9055 C 0 0 0 0 0 0 6.5989 2.2632 -2.2759 C 0 0 0 0 0 0 5.2827 2.5350 -2.7094 C 0 0 0 0 0 0 4.2560 2.6923 -1.7394 C 0 0 0 0 0 0 4.5551 2.5560 -0.3666 C 0 0 0 0 0 0 2.5350 3.0253 -2.1847 S 0 0 0 0 0 0 2.4951 4.0103 -3.2774 O 0 0 0 0 0 0 1.7513 3.2349 -0.9557 O 0 0 0 0 0 0 2.1196 1.5243 -2.8456 O 0 0 0 0 0 0 2.0904 0.4578 -1.9900 C 0 0 0 0 0 0 3.2023 -0.4018 -1.9019 C 0 0 0 0 0 0 3.1903 -1.4849 -1.0068 C 0 0 0 0 0 0 2.0663 -1.7179 -0.1831 C 0 0 0 0 0 0 0.9382 -0.8783 -0.3091 C 0 0 0 0 0 0 0.9390 0.2122 -1.2136 C 0 0 0 0 0 0 -0.1339 1.0552 -1.3998 O 0 0 0 0 0 0 -1.1541 1.0668 -0.4132 C 0 0 0 0 0 0 2.0075 -2.8357 0.7817 C 0 0 0 0 0 0 2.9488 -3.2341 1.5689 N 0 0 0 0 0 0 4.1369 -2.5791 1.6092 N 0 0 0 0 0 0 5.1589 -2.8905 2.4190 C 0 0 0 0 0 0 5.1089 -3.7698 3.2776 O 0 0 0 0 0 0 6.4348 -2.0675 2.2372 C 0 0 0 0 0 0 6.4884 -1.5857 0.8961 O 0 0 0 0 0 0 7.7039 -1.1345 0.4340 C 0 0 0 0 0 0 8.6426 -0.5018 1.2851 C 0 0 0 0 0 0 9.8579 -0.0135 0.7723 C 0 0 0 0 0 0 10.1454 -0.1514 -0.5961 C 0 0 0 0 0 0 9.2168 -0.7799 -1.4455 C 0 0 0 0 0 0 7.9931 -1.2796 -0.9472 C 0 0 0 0 0 0 7.0600 -1.9541 -1.8712 C 0 0 0 0 0 0 6.5517 -3.2403 -1.5800 C 0 0 0 0 0 0 5.6727 -3.8902 -2.4681 C 0 0 0 0 0 0 5.2919 -3.2600 -3.6672 C 0 0 0 0 0 0 5.7965 -1.9833 -3.9759 C 0 0 0 0 0 0 6.6747 -1.3384 -3.0831 C 0 0 0 0 0 0 5.0146 2.6463 -4.2011 C 0 0 0 0 0 0 5.6402 2.8610 2.1153 H 0 0 0 0 0 0 5.8719 1.1245 1.8701 H 0 0 0 0 0 0 7.2415 2.2323 1.7237 H 0 0 0 0 0 0 7.9019 1.9106 -0.5958 H 0 0 0 0 0 0 7.3987 2.1483 -2.9935 H 0 0 0 0 0 0 3.7651 2.6657 0.3630 H 0 0 0 0 0 0 4.0729 -0.2280 -2.5169 H 0 0 0 0 0 0 4.0486 -2.1395 -0.9723 H 0 0 0 0 0 0 0.0720 -1.0847 0.3010 H 0 0 0 0 0 0 -1.7327 0.1426 -0.4281 H 0 0 0 0 0 0 -0.7434 1.2224 0.5855 H 0 0 0 0 0 0 -1.8404 1.8884 -0.6180 H 0 0 0 0 0 0 1.0554 -3.3635 0.8489 H 0 0 0 0 0 0 4.2682 -1.8319 0.9417 H 0 0 0 0 0 0 6.4186 -1.2389 2.9455 H 0 0 0 0 0 0 7.2971 -2.6979 2.4616 H 0 0 0 0 0 0 8.4405 -0.3663 2.3365 H 0 0 0 0 0 0 10.5678 0.4691 1.4286 H 0 0 0 0 0 0 11.0789 0.2196 -0.9945 H 0 0 0 0 0 0 9.4527 -0.8930 -2.4937 H 0 0 0 0 0 0 6.8417 -3.7365 -0.6647 H 0 0 0 0 0 0 5.2932 -4.8731 -2.2278 H 0 0 0 0 0 0 4.6184 -3.7575 -4.3505 H 0 0 0 0 0 0 5.5103 -1.4981 -4.8979 H 0 0 0 0 0 0 7.0541 -0.3580 -3.3298 H 0 0 0 0 0 0 4.8115 3.6822 -4.4755 H 0 0 0 0 0 0 5.8727 2.3118 -4.7847 H 0 0 0 0 0 0 4.1613 2.0359 -4.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 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 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 20 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 49 1 0 0 0 19 50 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 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03866897 > 48.8735 > 8.15513e-05 > 1 $$$$ ZINC03866919 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.6535 1.6243 8.0268 C 0 0 0 0 0 0 7.4479 0.3156 8.6150 N 0 0 0 0 0 0 7.0217 -0.0003 9.8474 C 0 0 0 0 0 0 6.9345 -1.3062 10.0923 N 0 0 0 0 0 0 7.3392 -1.9063 8.9177 N 0 0 0 0 0 0 7.6318 -0.9058 8.0777 C 0 0 0 0 0 0 8.2022 -1.1085 6.4212 S 0 0 0 0 0 0 8.2930 -2.9215 6.3622 C 0 0 0 0 0 0 8.7819 -3.3549 4.9937 C 0 0 0 0 0 0 10.1500 -3.6188 4.7790 C 0 0 0 0 0 0 10.6022 -4.0167 3.5056 C 0 0 0 0 0 0 9.6966 -4.1404 2.4297 C 0 0 0 0 0 0 8.3220 -3.8882 2.6541 C 0 0 0 0 0 0 7.8696 -3.4917 3.9278 C 0 0 0 0 0 0 10.1984 -4.5636 1.0785 C 0 0 0 0 0 0 11.1639 -5.3175 0.9639 O 0 0 0 0 0 0 9.5655 -3.9918 0.0444 N 0 0 0 0 0 0 9.8541 -4.2103 -1.2648 N 0 0 0 0 0 0 9.2280 -3.5461 -2.1757 C 0 0 0 0 0 0 8.2733 -2.4456 -1.9417 C 0 0 0 0 0 0 8.5833 -1.3704 -1.0824 C 0 0 0 0 0 0 7.6531 -0.3370 -0.8732 C 0 0 0 0 0 0 6.3974 -0.3568 -1.5287 C 0 0 0 0 0 0 6.0870 -1.4213 -2.4060 C 0 0 0 0 0 0 7.0330 -2.4572 -2.6104 C 0 0 0 0 0 0 4.8512 -1.3840 -3.0185 O 0 0 0 0 0 0 4.5059 -2.4250 -3.9195 C 0 0 0 0 0 0 5.4358 0.6180 -1.3679 O 0 0 0 0 0 0 5.6896 1.6930 -0.4727 C 0 0 0 0 0 0 4.5241 2.6631 -0.3824 C 0 0 0 0 0 0 3.2449 2.3081 -0.8640 C 0 0 0 0 0 0 2.1711 3.2142 -0.7608 C 0 0 0 0 0 0 2.3690 4.4780 -0.1722 C 0 0 0 0 0 0 3.6413 4.8350 0.3147 C 0 0 0 0 0 0 4.7151 3.9288 0.2115 C 0 0 0 0 0 0 7.0159 1.7355 7.1492 H 0 0 0 0 0 0 7.4090 2.4054 8.7469 H 0 0 0 0 0 0 8.6960 1.7305 7.7253 H 0 0 0 0 0 0 6.7669 0.7426 10.5894 H 0 0 0 0 0 0 7.3098 -3.3511 6.5592 H 0 0 0 0 0 0 8.9687 -3.2858 7.1373 H 0 0 0 0 0 0 10.8580 -3.5182 5.5892 H 0 0 0 0 0 0 11.6522 -4.2242 3.3495 H 0 0 0 0 0 0 7.6007 -4.0059 1.8584 H 0 0 0 0 0 0 6.8190 -3.2948 4.0875 H 0 0 0 0 0 0 8.8188 -3.3417 0.2330 H 0 0 0 0 0 0 9.4087 -3.8255 -3.2145 H 0 0 0 0 0 0 9.5435 -1.3271 -0.5865 H 0 0 0 0 0 0 7.9309 0.4646 -0.2066 H 0 0 0 0 0 0 6.8179 -3.2824 -3.2719 H 0 0 0 0 0 0 4.4836 -3.3944 -3.4198 H 0 0 0 0 0 0 3.5087 -2.2379 -4.3178 H 0 0 0 0 0 0 5.1947 -2.4669 -4.7642 H 0 0 0 0 0 0 6.5708 2.2460 -0.8018 H 0 0 0 0 0 0 5.8831 1.3083 0.5298 H 0 0 0 0 0 0 3.0831 1.3398 -1.3165 H 0 0 0 0 0 0 1.1958 2.9376 -1.1343 H 0 0 0 0 0 0 1.5450 5.1725 -0.0940 H 0 0 0 0 0 0 3.7932 5.8042 0.7674 H 0 0 0 0 0 0 5.6881 4.2083 0.5884 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 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 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 15 1 0 0 0 13 14 1 0 0 0 13 44 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 46 1 0 0 0 18 19 2 0 0 0 19 20 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 28 1 0 0 0 24 25 1 0 0 0 24 26 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03866919 > 32.7783 > 5.0355e-05 > 1 $$$$ ZINC03866951 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -8.2397 9.7617 -5.2041 C 0 0 0 0 0 0 -7.3638 10.6130 -4.2650 C 0 0 0 0 0 0 -6.8759 9.7245 -3.1462 C 0 0 0 0 0 0 -5.9927 8.6312 -3.2306 C 0 0 0 0 0 0 -5.6856 7.9261 -2.0467 C 0 0 0 0 0 0 -6.2579 8.3159 -0.8129 C 0 0 0 0 0 0 -7.1448 9.4137 -0.7475 C 0 0 0 0 0 0 -7.4423 10.1067 -1.9381 C 0 0 0 0 0 0 -8.2395 11.1703 -2.1247 N 0 0 0 0 0 0 -8.1944 11.6291 -3.4468 C 0 0 0 0 0 0 -8.7422 12.8054 -3.8414 C 0 0 0 0 0 0 -8.7202 13.3936 -5.1926 C 0 0 0 0 0 0 -8.8099 12.7452 -6.2350 O 0 0 0 0 0 0 -8.6434 14.9200 -5.2565 C 0 0 0 0 0 0 -8.5731 15.3544 -6.6060 O 0 0 0 0 0 0 -8.4842 16.6588 -6.8695 C 0 0 0 0 0 0 -8.4526 17.5266 -5.9968 O 0 0 0 0 0 0 -8.4246 16.9522 -8.3300 C 0 0 0 0 0 0 -8.4584 15.9251 -9.3023 C 0 0 0 0 0 0 -8.3969 16.2405 -10.6732 C 0 0 0 0 0 0 -8.3032 17.5794 -11.1031 C 0 0 0 0 0 0 -8.2744 18.6166 -10.1350 C 0 0 0 0 0 0 -8.3326 18.2944 -8.7620 C 0 0 0 0 0 0 -8.1669 20.3713 -10.5534 S 0 0 0 0 0 0 -8.5373 21.1637 -9.3724 O 0 0 0 0 0 0 -8.8247 20.6279 -11.8415 O 0 0 0 0 0 0 -6.4872 20.6281 -10.7756 N 0 0 1 0 0 0 -5.8343 20.1513 -11.9896 C 0 0 0 0 0 0 -4.5324 20.8858 -12.2348 C 0 0 0 0 0 0 -4.3970 21.7498 -13.3417 C 0 0 0 0 0 0 -3.1861 22.4362 -13.5583 C 0 0 0 0 0 0 -2.1085 22.2634 -12.6681 C 0 0 0 0 0 0 -2.2422 21.4051 -11.5595 C 0 0 0 0 0 0 -3.4527 20.7184 -11.3426 C 0 0 0 0 0 0 -8.2053 17.8613 -12.8060 Cl 0 0 0 0 0 0 -9.0367 11.7617 -1.0549 C 0 0 0 0 0 0 -6.1588 11.2459 -4.9897 C 0 0 0 0 0 0 -8.6353 10.3286 -6.0425 H 0 0 0 0 0 0 -7.6727 8.9320 -5.6261 H 0 0 0 0 0 0 -9.0895 9.3375 -4.6682 H 0 0 0 0 0 0 -5.5651 8.3376 -4.1777 H 0 0 0 0 0 0 -5.0104 7.0832 -2.0844 H 0 0 0 0 0 0 -6.0147 7.7700 0.0868 H 0 0 0 0 0 0 -7.5715 9.7069 0.1989 H 0 0 0 0 0 0 -9.2418 13.4136 -3.1053 H 0 0 0 0 0 0 -7.7627 15.2563 -4.7077 H 0 0 0 0 0 0 -9.5238 15.3447 -4.7725 H 0 0 0 0 0 0 -8.5303 14.8857 -9.0102 H 0 0 0 0 0 0 -8.4196 15.4460 -11.4053 H 0 0 0 0 0 0 -8.3066 19.0942 -8.0347 H 0 0 0 0 0 0 -6.2386 21.5916 -10.5588 H 0 0 0 0 0 0 -6.4982 20.2943 -12.8440 H 0 0 0 0 0 0 -5.6448 19.0807 -11.9084 H 0 0 0 0 0 0 -5.2202 21.8922 -14.0277 H 0 0 0 0 0 0 -3.0847 23.0971 -14.4071 H 0 0 0 0 0 0 -1.1803 22.7909 -12.8345 H 0 0 0 0 0 0 -1.4167 21.2748 -10.8747 H 0 0 0 0 0 0 -3.5541 20.0643 -10.4883 H 0 0 0 0 0 0 -9.9855 12.1395 -1.4356 H 0 0 0 0 0 0 -9.2799 11.0315 -0.2834 H 0 0 0 0 0 0 -8.4954 12.5854 -0.5889 H 0 0 0 0 0 0 -5.5699 11.8598 -4.3078 H 0 0 0 0 0 0 -5.4973 10.4799 -5.3938 H 0 0 0 0 0 0 -6.4548 11.8697 -5.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03866951 > 7.80342 > 5.50556e-05 > 1 > 27_R_24_28_51 $$$$ ZINC03866952 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.3181 2.6433 -0.0450 C 0 0 0 0 0 0 3.0943 2.3528 -0.9330 C 0 0 0 0 0 0 2.1742 1.3668 -0.2672 C 0 0 0 0 0 0 2.4657 0.0554 0.1516 C 0 0 0 0 0 0 1.4363 -0.6932 0.7621 C 0 0 0 0 0 0 0.1520 -0.1277 0.9430 C 0 0 0 0 0 0 -0.1206 1.1905 0.5134 C 0 0 0 0 0 0 0.9147 1.9267 -0.0987 C 0 0 0 0 0 0 0.8966 3.1802 -0.5879 N 0 0 0 0 0 0 2.1685 3.5712 -1.0428 C 0 0 0 0 0 0 2.6194 4.7611 -1.5117 C 0 0 0 0 0 0 1.8865 6.0334 -1.6169 C 0 0 0 0 0 0 1.1666 6.4869 -0.7249 O 0 0 0 0 0 0 2.1188 6.8420 -2.8939 C 0 0 0 0 0 0 1.3309 8.0226 -2.8796 O 0 0 0 0 0 0 1.3802 8.8544 -3.9213 C 0 0 0 0 0 0 2.0731 8.6523 -4.9185 O 0 0 0 0 0 0 0.5056 10.0496 -3.7505 C 0 0 0 0 0 0 -0.2769 10.2453 -2.5883 C 0 0 0 0 0 0 -1.0935 11.3857 -2.4637 C 0 0 0 0 0 0 -1.1461 12.3520 -3.4881 C 0 0 0 0 0 0 -0.3600 12.1670 -4.6550 C 0 0 0 0 0 0 0.4538 11.0202 -4.7761 C 0 0 0 0 0 0 -0.3288 13.3343 -6.0342 S 0 0 0 0 0 0 -0.5576 14.7015 -5.5481 O 0 0 0 0 0 0 0.8408 13.0431 -6.8751 O 0 0 0 0 0 0 -1.6940 12.8873 -6.9686 N 0 0 1 0 0 0 -3.0333 13.2415 -6.5122 C 0 0 0 0 0 0 -4.0245 13.2234 -7.6576 C 0 0 0 0 0 0 -4.6325 14.4188 -8.0953 C 0 0 0 0 0 0 -5.5469 14.3952 -9.1667 C 0 0 0 0 0 0 -5.8542 13.1780 -9.8050 C 0 0 0 0 0 0 -5.2454 11.9836 -9.3732 C 0 0 0 0 0 0 -4.3311 12.0066 -8.3020 C 0 0 0 0 0 0 -2.2001 13.7020 -3.2524 Cl 0 0 0 0 0 0 -0.3418 3.9475 -0.6830 C 0 0 0 0 0 0 3.5130 1.8446 -2.3232 C 0 0 0 0 0 0 4.9030 1.7405 0.1311 H 0 0 0 0 0 0 4.9834 3.3781 -0.4973 H 0 0 0 0 0 0 4.0108 3.0296 0.9278 H 0 0 0 0 0 0 3.4501 -0.3651 0.0106 H 0 0 0 0 0 0 1.6316 -1.7023 1.0955 H 0 0 0 0 0 0 -0.6270 -0.7075 1.4158 H 0 0 0 0 0 0 -1.1017 1.6125 0.6656 H 0 0 0 0 0 0 3.6487 4.8105 -1.8316 H 0 0 0 0 0 0 3.1761 7.0988 -2.9696 H 0 0 0 0 0 0 1.8593 6.2275 -3.7571 H 0 0 0 0 0 0 -0.2618 9.5253 -1.7806 H 0 0 0 0 0 0 -1.6892 11.5210 -1.5723 H 0 0 0 0 0 0 1.0455 10.8899 -5.6718 H 0 0 0 0 0 0 -1.5493 13.1180 -7.9499 H 0 0 0 0 0 0 -3.3530 12.5453 -5.7365 H 0 0 0 0 0 0 -3.0167 14.2357 -6.0621 H 0 0 0 0 0 0 -4.3996 15.3584 -7.6145 H 0 0 0 0 0 0 -6.0116 15.3121 -9.4999 H 0 0 0 0 0 0 -6.5549 13.1610 -10.6273 H 0 0 0 0 0 0 -5.4785 11.0502 -9.8649 H 0 0 0 0 0 0 -3.8619 11.0893 -7.9759 H 0 0 0 0 0 0 -1.2229 3.3076 -0.6878 H 0 0 0 0 0 0 -0.4275 4.6352 0.1590 H 0 0 0 0 0 0 -0.3790 4.5210 -1.6079 H 0 0 0 0 0 0 2.6405 1.6594 -2.9512 H 0 0 0 0 0 0 4.1463 2.5650 -2.8404 H 0 0 0 0 0 0 4.0694 0.9099 -2.2513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03866952 > 10.3746 > 9.01326e-05 > 1 > 27_R_24_28_51 $$$$ ZINC03866973 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -4.1784 3.7633 4.8088 C 0 0 0 0 0 0 -4.2607 2.9590 3.6412 O 0 0 0 0 0 0 -3.1068 2.7293 2.9259 C 0 0 0 0 0 0 -3.2225 1.9155 1.7793 C 0 0 0 0 0 0 -2.0958 1.6258 0.9844 C 0 0 0 0 0 0 -0.8408 2.1515 1.3408 C 0 0 0 0 0 0 -0.7064 2.9704 2.4772 C 0 0 0 0 0 0 -1.8358 3.2575 3.2708 C 0 0 0 0 0 0 0.5843 1.8103 0.3098 S 0 0 0 0 0 0 0.8635 0.3692 0.3415 O 0 0 0 0 0 0 1.6338 2.7944 0.6112 O 0 0 0 0 0 0 0.0145 2.1607 -1.2676 N 0 0 1 0 0 0 -0.1849 3.5634 -1.6283 C 0 0 0 0 0 0 -0.9293 3.6689 -2.9660 C 0 0 0 0 0 0 -1.1739 5.1255 -3.3846 C 0 0 0 0 0 0 -1.9276 5.2353 -4.7189 C 0 0 0 0 0 0 -2.1803 6.6904 -5.1421 C 0 0 0 0 0 0 -2.9394 6.7745 -6.4584 C 0 0 0 0 0 0 -4.3471 6.8538 -6.5107 C 0 0 0 0 0 0 -4.9777 6.9005 -7.7748 C 0 0 0 0 0 0 -4.1567 6.8618 -8.9327 C 0 0 0 0 0 0 -4.7145 6.9145 -10.2338 C 0 0 0 0 0 0 -3.8835 6.8712 -11.3686 C 0 0 0 0 0 0 -2.4900 6.7759 -11.2134 C 0 0 0 0 0 0 -1.9348 6.7266 -9.9215 C 0 0 0 0 0 0 -2.7471 6.7699 -8.7733 C 0 0 0 0 0 0 -2.1633 6.7232 -7.5605 N 0 0 0 0 0 0 -6.4471 6.9818 -7.8663 C 0 0 0 0 0 0 -7.2133 5.8268 -8.1328 C 0 0 0 0 0 0 -8.6173 5.9007 -8.2176 C 0 0 0 0 0 0 -9.2689 7.1349 -8.0340 C 0 0 0 0 0 0 -8.5143 8.2923 -7.7650 C 0 0 0 0 0 0 -7.1105 8.2138 -7.6819 C 0 0 0 0 0 0 -5.1435 6.8679 -5.2787 N 0 3 0 0 0 0 -5.3351 7.9536 -4.7436 O 0 0 0 0 0 0 -5.5380 5.7907 -4.8485 O 0 5 0 0 0 0 -3.5115 3.3222 5.5509 H 0 0 0 0 0 0 -3.8416 4.7739 4.5740 H 0 0 0 0 0 0 -5.1670 3.8428 5.2609 H 0 0 0 0 0 0 -4.1871 1.5109 1.5090 H 0 0 0 0 0 0 -2.1826 1.0050 0.1047 H 0 0 0 0 0 0 0.2629 3.3731 2.7331 H 0 0 0 0 0 0 -1.6999 3.8862 4.1373 H 0 0 0 0 0 0 0.6072 1.6694 -1.9345 H 0 0 0 0 0 0 -0.7524 4.0610 -0.8403 H 0 0 0 0 0 0 0.7864 4.0587 -1.6819 H 0 0 0 0 0 0 -0.3605 3.1592 -3.7450 H 0 0 0 0 0 0 -1.8857 3.1487 -2.8904 H 0 0 0 0 0 0 -1.7413 5.6354 -2.6044 H 0 0 0 0 0 0 -0.2182 5.6462 -3.4624 H 0 0 0 0 0 0 -1.3631 4.7288 -5.5035 H 0 0 0 0 0 0 -2.8821 4.7125 -4.6411 H 0 0 0 0 0 0 -2.7132 7.2292 -4.3585 H 0 0 0 0 0 0 -1.2272 7.2093 -5.2558 H 0 0 0 0 0 0 -5.7828 6.9904 -10.3773 H 0 0 0 0 0 0 -4.3162 6.9118 -12.3597 H 0 0 0 0 0 0 -1.8476 6.7424 -12.0822 H 0 0 0 0 0 0 -0.8653 6.6557 -9.7964 H 0 0 0 0 0 0 -6.7190 4.8756 -8.2703 H 0 0 0 0 0 0 -9.1943 5.0096 -8.4193 H 0 0 0 0 0 0 -10.3463 7.1930 -8.0950 H 0 0 0 0 0 0 -9.0118 9.2402 -7.6183 H 0 0 0 0 0 0 -6.5377 9.1054 -7.4695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 28 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 58 1 0 0 0 26 27 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03866973 > -4.41458 > 5.67163e-05 > 1 > 12_R_9_13_44 $$$$ ZINC03866981 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.4930 3.1544 -2.9644 C 0 0 0 0 0 0 -0.8739 2.4595 -1.8916 O 0 0 0 0 0 0 -1.2534 2.7758 -0.6031 C 0 0 0 0 0 0 -2.2719 3.7092 -0.2850 C 0 0 0 0 0 0 -2.5966 3.9832 1.0581 C 0 0 0 0 0 0 -1.9108 3.3315 2.0991 C 0 0 0 0 0 0 -0.8990 2.4029 1.7974 C 0 0 0 0 0 0 -0.5754 2.1258 0.4534 C 0 0 0 0 0 0 0.4470 1.2008 0.1589 N 0 0 0 0 0 0 1.7083 1.4748 -0.2074 C 0 0 0 0 0 0 2.3990 0.3531 -0.4506 N 0 0 0 0 0 0 1.5114 -0.6953 -0.2364 N 0 0 0 0 0 0 0.3503 -0.1320 0.1203 C 0 0 0 0 0 0 -1.1223 -1.0283 0.4920 S 0 0 0 0 0 0 -0.5120 -2.6886 0.0736 C 0 0 0 0 0 0 -1.5520 -3.7782 0.3242 C 0 0 0 0 0 0 -2.6357 -3.5642 0.8794 O 0 0 0 0 0 0 -1.2321 -5.1910 -0.1745 C 0 0 2 0 0 0 -0.1590 -5.3574 -0.0709 H 0 0 0 0 0 0 -1.5457 -5.3066 -1.6034 C 0 0 0 0 0 0 -1.8204 -5.4138 -2.7169 N 0 0 0 0 0 0 -1.9885 -6.2523 0.6385 C 0 0 0 0 0 0 -1.4386 -7.1681 1.4560 C 0 0 0 0 0 0 2.2553 2.8634 -0.3167 C 0 0 0 0 0 0 2.1288 3.4514 0.9700 O 0 0 0 0 0 0 2.4573 4.7801 1.1321 C 0 0 0 0 0 0 3.0622 5.5573 0.1110 C 0 0 0 0 0 0 3.3647 6.9138 0.3267 C 0 0 0 0 0 0 3.0681 7.5095 1.5634 C 0 0 0 0 0 0 2.4716 6.7443 2.5812 C 0 0 0 0 0 0 2.1624 5.3799 2.3846 C 0 0 0 0 0 0 1.5365 4.6196 3.4861 C 0 0 0 0 0 0 0.4010 5.1304 4.1546 C 0 0 0 0 0 0 -0.1981 4.4194 5.2130 C 0 0 0 0 0 0 0.3335 3.1815 5.6189 C 0 0 0 0 0 0 1.4662 2.6609 4.9664 C 0 0 0 0 0 0 2.0621 3.3781 3.9108 C 0 0 0 0 0 0 -1.0648 2.8149 -3.9075 H 0 0 0 0 0 0 -2.5654 2.9582 -3.0006 H 0 0 0 0 0 0 -1.3235 4.2298 -2.8945 H 0 0 0 0 0 0 -2.8193 4.2338 -1.0529 H 0 0 0 0 0 0 -3.3702 4.7014 1.2903 H 0 0 0 0 0 0 -2.1502 3.5509 3.1297 H 0 0 0 0 0 0 -0.3615 1.9192 2.6004 H 0 0 0 0 0 0 -0.2112 -2.7019 -0.9748 H 0 0 0 0 0 0 0.3750 -2.9021 0.6711 H 0 0 0 0 0 0 -2.0258 -7.8871 2.0124 H 0 0 0 0 0 0 -0.3648 -7.2206 1.5900 H 0 0 0 0 0 0 -3.7520 -6.4285 -0.4755 H 0 0 0 0 0 0 -3.9500 -6.7636 1.1234 H 0 0 0 0 0 0 3.3010 2.8180 -0.6243 H 0 0 0 0 0 0 1.6878 3.4142 -1.0682 H 0 0 0 0 0 0 3.3102 5.1383 -0.8517 H 0 0 0 0 0 0 3.8272 7.4974 -0.4565 H 0 0 0 0 0 0 3.3017 8.5508 1.7347 H 0 0 0 0 0 0 2.2571 7.2099 3.5323 H 0 0 0 0 0 0 -0.0192 6.0776 3.8488 H 0 0 0 0 0 0 -1.0638 4.8272 5.7145 H 0 0 0 0 0 0 -0.1212 2.6374 6.4342 H 0 0 0 0 0 0 1.8854 1.7157 5.2790 H 0 0 0 0 0 0 2.9364 2.9735 3.4212 H 0 0 0 0 0 0 -3.4726 -6.1682 0.4620 N 0 3 0 0 0 0 -3.7691 -5.2094 0.6369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 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 24 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 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 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 62 1 0 0 0 23 47 1 0 0 0 23 48 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 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 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 49 62 1 0 0 0 50 62 1 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03866981 > 18_S_16_20_22_19 > 32.8336 > 6.40071e-05 > 1 > 18_S_16_20_22_19 $$$$ ZINC03867061 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.3797 -3.6559 -6.8077 C 0 0 0 0 0 0 2.7308 -2.2812 -6.7875 O 0 0 0 0 0 0 2.6325 -1.5920 -5.5958 C 0 0 0 0 0 0 2.1344 -2.1624 -4.3973 C 0 0 0 0 0 0 2.0561 -1.4101 -3.2077 C 0 0 0 0 0 0 2.4748 -0.0642 -3.2258 C 0 0 0 0 0 0 2.9730 0.5138 -4.4069 C 0 0 0 0 0 0 3.0563 -0.2440 -5.6003 C 0 0 0 0 0 0 3.5323 0.2563 -6.7942 O 0 0 0 0 0 0 3.9997 1.5979 -6.8368 C 0 0 0 0 0 0 4.4963 1.9973 -8.2159 C 0 0 0 0 0 0 5.2746 3.1628 -8.3667 C 0 0 0 0 0 0 5.7320 3.5550 -9.6406 C 0 0 0 0 0 0 5.4133 2.7871 -10.7869 C 0 0 0 0 0 0 4.6277 1.6228 -10.6286 C 0 0 0 0 0 0 4.1708 1.2313 -9.3547 C 0 0 0 0 0 0 5.8810 3.1716 -12.1507 C 0 0 0 0 0 0 5.6171 2.5290 -13.1685 O 0 0 0 0 0 0 6.6221 4.2951 -12.1568 O 0 0 0 0 0 0 7.1356 4.7781 -13.3855 C 0 0 0 0 0 0 1.5189 -2.0586 -1.9958 C 0 0 0 0 0 0 1.9271 -2.0122 -0.7053 C 0 0 0 0 0 0 1.1427 -2.6943 0.2709 C 0 0 0 0 0 0 0.5062 -3.2071 1.0907 N 0 0 0 0 0 0 3.1372 -1.3344 -0.2296 C 0 0 0 0 0 0 4.0891 -1.0003 -0.9313 O 0 0 0 0 0 0 3.1587 -1.1047 1.0947 N 0 0 0 0 0 0 4.2714 -0.4593 1.7825 C 0 0 0 0 0 0 4.0073 -0.3685 3.2921 C 0 0 0 0 0 0 5.1500 0.3032 4.0279 C 0 0 0 0 0 0 6.2285 -0.4655 4.5144 C 0 0 0 0 0 0 7.2926 0.1593 5.1934 C 0 0 0 0 0 0 7.2829 1.5540 5.3878 C 0 0 0 0 0 0 6.2085 2.3242 4.9024 C 0 0 0 0 0 0 5.1438 1.7006 4.2232 C 0 0 0 0 0 0 2.9949 -4.2352 -6.1179 H 0 0 0 0 0 0 1.3261 -3.8016 -6.5661 H 0 0 0 0 0 0 2.5453 -4.0531 -7.8091 H 0 0 0 0 0 0 1.8071 -3.1896 -4.3697 H 0 0 0 0 0 0 2.4208 0.5389 -2.3318 H 0 0 0 0 0 0 3.2875 1.5445 -4.3676 H 0 0 0 0 0 0 3.1970 2.2826 -6.5595 H 0 0 0 0 0 0 4.8178 1.7257 -6.1260 H 0 0 0 0 0 0 5.5249 3.7601 -7.5021 H 0 0 0 0 0 0 6.3293 4.4514 -9.7244 H 0 0 0 0 0 0 4.3704 1.0203 -11.4888 H 0 0 0 0 0 0 3.5705 0.3376 -9.2555 H 0 0 0 0 0 0 6.3271 5.0076 -14.0809 H 0 0 0 0 0 0 7.7093 5.6891 -13.2166 H 0 0 0 0 0 0 7.7935 4.0410 -13.8480 H 0 0 0 0 0 0 0.6239 -2.6352 -2.1821 H 0 0 0 0 0 0 2.3767 -1.3952 1.6639 H 0 0 0 0 0 0 5.1889 -1.0213 1.5962 H 0 0 0 0 0 0 4.4240 0.5388 1.3671 H 0 0 0 0 0 0 3.0890 0.1885 3.4836 H 0 0 0 0 0 0 3.8564 -1.3648 3.7107 H 0 0 0 0 0 0 6.2465 -1.5361 4.3681 H 0 0 0 0 0 0 8.1176 -0.4316 5.5645 H 0 0 0 0 0 0 8.0997 2.0329 5.9082 H 0 0 0 0 0 0 6.2018 3.3944 5.0505 H 0 0 0 0 0 0 4.3253 2.3007 3.8526 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 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 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 51 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03867061 > 29.9597 > 6.18584e-05 > 1 $$$$ ZINC03867108 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.6428 12.2396 -6.0324 C 0 0 0 0 0 0 -2.6919 10.7740 -5.6520 C 0 0 0 0 0 0 -1.5176 10.1145 -5.2292 C 0 0 0 0 0 0 -1.5612 8.7497 -4.8812 C 0 0 0 0 0 0 -2.7808 8.0497 -4.9561 C 0 0 0 0 0 0 -3.9546 8.6991 -5.3851 C 0 0 0 0 0 0 -3.9093 10.0640 -5.7327 C 0 0 0 0 0 0 -2.8408 6.3187 -4.4945 S 0 0 0 0 0 0 -1.4983 5.7417 -4.6578 O 0 0 0 0 0 0 -4.0088 5.7009 -5.1391 O 0 0 0 0 0 0 -3.1657 6.3891 -2.7982 N 0 0 1 0 0 0 -2.0642 6.7994 -1.9142 C 0 0 0 0 0 0 -4.5024 6.8411 -2.3816 C 0 0 0 0 0 0 -4.9328 6.2790 -1.0384 C 0 0 0 0 0 0 -5.2751 7.1400 0.0243 C 0 0 0 0 0 0 -5.6574 6.6056 1.2704 C 0 0 0 0 0 0 -5.6936 5.2085 1.4712 C 0 0 0 0 0 0 -5.3740 4.3491 0.3928 C 0 0 0 0 0 0 -4.9897 4.8834 -0.8519 C 0 0 0 0 0 0 -6.0919 4.6585 2.8113 C 0 0 0 0 0 0 -6.8785 5.2609 3.5408 O 0 0 0 0 0 0 -5.4675 3.5236 3.1541 N 0 0 0 0 0 0 -5.6027 2.8884 4.3433 N 0 0 0 0 0 0 -4.9551 1.7961 4.5608 C 0 0 0 0 0 0 -4.0012 1.1429 3.6457 C 0 0 0 0 0 0 -3.9419 -0.2464 3.3129 C 0 0 0 0 0 0 -2.9591 -0.5399 2.4665 N 0 0 0 0 0 0 -2.3189 0.6284 2.2394 N 0 0 0 0 0 0 -2.9323 1.6338 2.9473 C 0 0 0 0 0 0 -2.3422 3.2528 2.8914 Cl 0 0 0 0 0 0 -1.1545 0.6723 1.3722 C 0 0 0 0 0 0 0.1306 0.6812 2.1820 C 0 0 0 0 0 0 0.5337 -0.4792 2.8761 C 0 0 0 0 0 0 1.7218 -0.4758 3.6322 C 0 0 0 0 0 0 2.5121 0.6880 3.6968 C 0 0 0 0 0 0 2.1134 1.8483 3.0054 C 0 0 0 0 0 0 0.9254 1.8456 2.2488 C 0 0 0 0 0 0 -4.8388 -1.3551 3.7853 C 0 0 0 0 0 0 -2.4215 12.3453 -7.0948 H 0 0 0 0 0 0 -3.5967 12.7279 -5.8306 H 0 0 0 0 0 0 -1.8717 12.7644 -5.4675 H 0 0 0 0 0 0 -0.5800 10.6496 -5.1745 H 0 0 0 0 0 0 -0.6682 8.2329 -4.5602 H 0 0 0 0 0 0 -4.8799 8.1449 -5.4487 H 0 0 0 0 0 0 -4.8100 10.5602 -6.0654 H 0 0 0 0 0 0 -1.1442 6.2827 -2.1897 H 0 0 0 0 0 0 -1.8928 7.8732 -1.9890 H 0 0 0 0 0 0 -2.2795 6.5505 -0.8749 H 0 0 0 0 0 0 -5.2429 6.5212 -3.1161 H 0 0 0 0 0 0 -4.5307 7.9314 -2.3727 H 0 0 0 0 0 0 -5.2441 8.2120 -0.1065 H 0 0 0 0 0 0 -5.9188 7.2699 2.0830 H 0 0 0 0 0 0 -5.4260 3.2758 0.5034 H 0 0 0 0 0 0 -4.7349 4.2240 -1.6704 H 0 0 0 0 0 0 -4.7990 3.1333 2.5113 H 0 0 0 0 0 0 -5.1472 1.2825 5.5033 H 0 0 0 0 0 0 -1.2192 1.5569 0.7377 H 0 0 0 0 0 0 -1.1642 -0.1945 0.7098 H 0 0 0 0 0 0 -0.0742 -1.3725 2.8328 H 0 0 0 0 0 0 2.0259 -1.3662 4.1633 H 0 0 0 0 0 0 3.4235 0.6907 4.2770 H 0 0 0 0 0 0 2.7193 2.7414 3.0560 H 0 0 0 0 0 0 0.6274 2.7425 1.7248 H 0 0 0 0 0 0 -5.8890 -1.0895 3.6638 H 0 0 0 0 0 0 -4.6672 -2.2763 3.2270 H 0 0 0 0 0 0 -4.6679 -1.5724 4.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03867108 > 15.0599 > 0.000157974 > 1 > 11_S_8_13_12 $$$$ ZINC03867269 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.8926 -3.0880 -3.2099 C 0 0 0 0 0 0 -3.4026 -2.0493 -2.2308 C 0 0 0 0 0 0 -2.0393 -1.5933 -2.1169 C 0 0 0 0 0 0 -1.8627 -0.6884 -1.0920 C 0 0 0 0 0 0 -3.3644 -0.3080 -0.3023 S 0 0 0 0 0 0 -4.2344 -1.4305 -1.3203 C 0 0 0 0 0 0 -5.6983 -1.5197 -1.1101 C 0 0 0 0 0 0 -6.4323 -1.7649 -2.0651 O 0 0 0 0 0 0 -6.1204 -1.3988 0.1616 N 0 0 0 0 0 0 -7.4422 -1.4268 0.6838 C 0 0 0 0 0 0 -8.6043 -1.2413 -0.1020 C 0 0 0 0 0 0 -9.8806 -1.2648 0.4931 C 0 0 0 0 0 0 -10.0208 -1.4673 1.8876 C 0 0 0 0 0 0 -8.8604 -1.6399 2.6656 C 0 0 0 0 0 0 -7.5835 -1.6168 2.0737 C 0 0 0 0 0 0 -11.2275 -1.5048 2.5504 O 0 0 0 0 0 0 -12.4148 -1.3436 1.7882 C 0 0 0 0 0 0 -0.6742 -0.0792 -0.6998 N 0 0 0 0 0 0 -0.3373 1.0474 0.0307 C 0 0 0 0 0 0 0.8184 1.6291 -0.0123 N 0 0 0 0 0 0 1.7489 1.1127 -0.9204 C 0 0 0 0 0 0 2.5304 -0.0157 -0.5938 C 0 0 0 0 0 0 3.3865 -0.5907 -1.5529 C 0 0 0 0 0 0 3.4847 -0.0345 -2.8526 C 0 0 0 0 0 0 2.7357 1.1193 -3.1551 C 0 0 0 0 0 0 1.8754 1.6915 -2.1992 C 0 0 0 0 0 0 4.2686 -0.5516 -3.8604 O 0 0 0 0 0 0 4.8905 -1.8086 -3.6392 C 0 0 0 0 0 0 -0.8854 -2.0301 -2.9659 C 0 0 0 0 0 0 0.2180 -2.2581 -2.4700 O 0 0 0 0 0 0 -1.1463 -2.0652 -4.2831 N 0 0 0 0 0 0 -0.2519 -2.3444 -5.3504 C 0 0 0 0 0 0 -0.7947 -2.8647 -6.5449 C 0 0 0 0 0 0 0.0379 -3.1310 -7.6495 C 0 0 0 0 0 0 1.4185 -2.8664 -7.5733 C 0 0 0 0 0 0 1.9654 -2.3308 -6.3922 C 0 0 0 0 0 0 1.1357 -2.0671 -5.2861 C 0 0 0 0 0 0 -4.7134 -3.6748 -2.7954 H 0 0 0 0 0 0 -4.2619 -2.6259 -4.1257 H 0 0 0 0 0 0 -3.1169 -3.8053 -3.4778 H 0 0 0 0 0 0 -5.3858 -1.2981 0.8432 H 0 0 0 0 0 0 -8.5443 -1.0709 -1.1662 H 0 0 0 0 0 0 -10.7372 -1.1215 -0.1469 H 0 0 0 0 0 0 -8.9548 -1.7919 3.7308 H 0 0 0 0 0 0 -6.7158 -1.7532 2.7022 H 0 0 0 0 0 0 -12.5180 -2.1304 1.0396 H 0 0 0 0 0 0 -13.2784 -1.4041 2.4504 H 0 0 0 0 0 0 -12.4440 -0.3701 1.2969 H 0 0 0 0 0 0 0.1095 -0.5138 -1.1823 H 0 0 0 0 0 0 -1.1319 1.4244 0.6769 H 0 0 0 0 0 0 2.4503 -0.4615 0.3871 H 0 0 0 0 0 0 3.9481 -1.4665 -1.2684 H 0 0 0 0 0 0 2.8097 1.5591 -4.1385 H 0 0 0 0 0 0 1.2902 2.5619 -2.4578 H 0 0 0 0 0 0 4.1570 -2.5790 -3.3960 H 0 0 0 0 0 0 5.4056 -2.1198 -4.5478 H 0 0 0 0 0 0 5.6333 -1.7505 -2.8426 H 0 0 0 0 0 0 -2.1059 -1.8963 -4.5372 H 0 0 0 0 0 0 -1.8520 -3.0712 -6.6251 H 0 0 0 0 0 0 -0.3831 -3.5360 -8.5583 H 0 0 0 0 0 0 2.0571 -3.0671 -8.4218 H 0 0 0 0 0 0 3.0221 -2.1127 -6.3315 H 0 0 0 0 0 0 1.5853 -1.6377 -4.4023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 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 18 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 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 17 1 0 0 0 17 46 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 19 20 2 0 0 0 19 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC03867269 > 26.457 > 6.75183e-05 > 1 $$$$ ZINC03867451 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -12.8858 -2.0453 -1.3253 C 0 0 0 0 0 0 -14.0882 -1.7305 -0.6629 C 0 0 0 0 0 0 -14.2446 -0.4743 -0.0449 C 0 0 0 0 0 0 -13.1998 0.4727 -0.0906 C 0 0 0 0 0 0 -11.9941 0.1512 -0.7486 C 0 0 0 0 0 0 -11.8380 -1.1050 -1.3664 C 0 0 0 0 0 0 -13.3643 1.8252 0.5738 C 0 0 0 0 0 0 -12.6958 1.7610 2.2570 S 0 0 0 0 0 0 -13.0087 3.4685 2.7734 C 0 0 0 0 0 0 -12.3355 3.7006 4.0914 C 0 0 0 0 0 0 -12.9326 3.5889 5.3910 C 0 0 0 0 0 0 -14.2081 3.2796 5.9188 C 0 0 0 0 0 0 -14.4329 3.2689 7.3137 C 0 0 0 0 0 0 -13.3851 3.5660 8.2111 C 0 0 0 0 0 0 -12.1039 3.8727 7.7125 C 0 0 0 0 0 0 -11.9066 3.8757 6.3225 C 0 0 0 0 0 0 -10.7375 4.1429 5.6478 O 0 0 0 0 0 0 -11.0103 4.0357 4.2997 C 0 0 0 0 0 0 -9.8943 4.2798 3.3560 C 0 0 0 0 0 0 -10.0968 4.3918 2.1478 O 0 0 0 0 0 0 -8.6881 4.3482 3.9414 N 0 0 0 0 0 0 -7.4011 4.5444 3.3731 C 0 0 0 0 0 0 -6.2862 4.2424 4.1867 C 0 0 0 0 0 0 -4.9759 4.4195 3.6994 C 0 0 0 0 0 0 -4.7762 4.9115 2.3957 C 0 0 0 0 0 0 -5.8771 5.2238 1.5766 C 0 0 0 0 0 0 -7.1874 5.0452 2.0639 C 0 0 0 0 0 0 -3.1123 5.1236 1.7660 S 0 0 0 0 0 0 -2.2176 5.2343 2.9292 O 0 0 0 0 0 0 -3.1592 6.2137 0.7786 O 0 0 0 0 0 0 -2.8505 3.6676 0.9926 N 0 0 0 0 0 0 -1.7652 3.4341 0.3297 C 0 0 0 0 0 0 -0.5888 4.4117 0.1717 C 0 0 0 0 0 0 -0.4139 4.9273 -1.2690 C 0 0 0 0 0 0 0.3899 3.9830 -2.1769 C 0 0 0 0 0 0 -0.2794 2.6225 -2.4177 C 0 0 0 0 0 0 -0.4538 1.7993 -1.1323 C 0 0 0 0 0 0 -1.5989 2.2312 -0.3425 N 0 0 0 0 0 0 -12.7650 -3.0098 -1.7969 H 0 0 0 0 0 0 -14.8894 -2.4541 -0.6251 H 0 0 0 0 0 0 -15.1661 -0.2418 0.4689 H 0 0 0 0 0 0 -11.1843 0.8665 -0.7739 H 0 0 0 0 0 0 -10.9127 -1.3481 -1.8679 H 0 0 0 0 0 0 -14.4171 2.1074 0.6044 H 0 0 0 0 0 0 -12.8376 2.5884 -0.0005 H 0 0 0 0 0 0 -14.0848 3.6265 2.8487 H 0 0 0 0 0 0 -12.6441 4.1581 2.0119 H 0 0 0 0 0 0 -15.0148 3.0425 5.2421 H 0 0 0 0 0 0 -15.4151 3.0278 7.6979 H 0 0 0 0 0 0 -13.5653 3.5544 9.2776 H 0 0 0 0 0 0 -11.2861 4.0998 8.3786 H 0 0 0 0 0 0 -8.7353 4.1893 4.9370 H 0 0 0 0 0 0 -6.4234 3.8651 5.1899 H 0 0 0 0 0 0 -4.1212 4.1821 4.3163 H 0 0 0 0 0 0 -5.7083 5.6015 0.5784 H 0 0 0 0 0 0 -8.0090 5.3064 1.4139 H 0 0 0 0 0 0 0.3274 3.9322 0.5172 H 0 0 0 0 0 0 -0.6902 5.2735 0.8268 H 0 0 0 0 0 0 0.1158 5.8796 -1.2261 H 0 0 0 0 0 0 -1.3858 5.1543 -1.7108 H 0 0 0 0 0 0 1.3853 3.8325 -1.7569 H 0 0 0 0 0 0 0.5448 4.4720 -3.1395 H 0 0 0 0 0 0 0.3488 2.0572 -3.1073 H 0 0 0 0 0 0 -1.2374 2.7512 -2.9237 H 0 0 0 0 0 0 -0.6178 0.7547 -1.3990 H 0 0 0 0 0 0 0.4546 1.8192 -0.5283 H 0 0 0 0 0 0 -2.3409 1.5493 -0.2906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 18 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 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 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 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 2 0 0 0 32 38 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03867451 > 23.2582 > 8.76006e-05 > 1 $$$$ ZINC03867452 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.6048 8.8264 -5.3366 C 0 0 0 0 0 0 2.6193 9.2000 -4.4023 C 0 0 0 0 0 0 2.4969 8.4967 -3.1880 C 0 0 0 0 0 0 3.3619 7.4195 -2.9025 C 0 0 0 0 0 0 4.3432 7.0431 -3.8437 C 0 0 0 0 0 0 4.4653 7.7468 -5.0579 C 0 0 0 0 0 0 3.2270 6.6639 -1.5953 C 0 0 0 0 0 0 1.9839 5.3575 -1.7740 S 0 0 0 0 0 0 2.0256 4.6672 -0.1000 C 0 0 0 0 0 0 0.9102 3.6766 0.0375 C 0 0 0 0 0 0 0.9999 2.2541 -0.1259 C 0 0 0 0 0 0 2.0107 1.3099 -0.4229 C 0 0 0 0 0 0 1.7142 -0.0693 -0.5024 C 0 0 0 0 0 0 0.3990 -0.5335 -0.2878 C 0 0 0 0 0 0 -0.6274 0.3855 0.0052 C 0 0 0 0 0 0 -0.3069 1.7505 0.0776 C 0 0 0 0 0 0 -1.1632 2.7940 0.3452 O 0 0 0 0 0 0 -0.4151 3.9527 0.3181 C 0 0 0 0 0 0 -1.1224 5.2283 0.5777 C 0 0 0 0 0 0 -0.5002 6.2684 0.7890 O 0 0 0 0 0 0 -2.4607 5.1234 0.5677 N 0 0 0 0 0 0 -3.4606 6.1126 0.7661 C 0 0 0 0 0 0 -4.7755 5.6585 1.0125 C 0 0 0 0 0 0 -5.8255 6.5783 1.2048 C 0 0 0 0 0 0 -5.5635 7.9599 1.1480 C 0 0 0 0 0 0 -4.2610 8.4271 0.8897 C 0 0 0 0 0 0 -3.2114 7.5068 0.6967 C 0 0 0 0 0 0 -6.9056 9.1280 1.3706 S 0 0 0 0 0 0 -7.9214 8.4595 2.1972 O 0 0 0 0 0 0 -6.3095 10.3890 1.8506 O 0 0 0 0 0 0 -7.4881 9.2747 -0.1931 N 0 0 0 0 0 0 -7.1573 10.2581 -0.9644 C 0 0 0 0 0 0 -7.6990 10.2577 -2.3941 C 0 0 0 0 0 0 -8.6874 11.4005 -2.7398 C 0 0 0 0 0 0 -8.5697 12.7073 -1.9270 C 0 0 0 0 0 0 -7.1772 13.3673 -1.9288 C 0 0 0 0 0 0 -6.0025 12.4271 -1.5959 C 0 0 0 0 0 0 -6.3650 11.3637 -0.6665 N 0 0 0 0 0 0 3.6968 9.3641 -6.2691 H 0 0 0 0 0 0 1.9540 10.0232 -4.6184 H 0 0 0 0 0 0 1.7332 8.7800 -2.4779 H 0 0 0 0 0 0 5.0006 6.2105 -3.6395 H 0 0 0 0 0 0 5.2167 7.4555 -5.7774 H 0 0 0 0 0 0 2.9282 7.3475 -0.7996 H 0 0 0 0 0 0 4.1842 6.2271 -1.3089 H 0 0 0 0 0 0 1.9383 5.4694 0.6330 H 0 0 0 0 0 0 2.9938 4.1946 0.0668 H 0 0 0 0 0 0 3.0187 1.6541 -0.5972 H 0 0 0 0 0 0 2.5006 -0.7756 -0.7330 H 0 0 0 0 0 0 0.1803 -1.5909 -0.3521 H 0 0 0 0 0 0 -1.6412 0.0551 0.1695 H 0 0 0 0 0 0 -2.7700 4.1720 0.4328 H 0 0 0 0 0 0 -4.9927 4.6010 1.0603 H 0 0 0 0 0 0 -6.8327 6.2352 1.3941 H 0 0 0 0 0 0 -4.0723 9.4889 0.8365 H 0 0 0 0 0 0 -2.2266 7.8976 0.4883 H 0 0 0 0 0 0 -6.8559 10.2809 -3.0843 H 0 0 0 0 0 0 -8.1847 9.3017 -2.5972 H 0 0 0 0 0 0 -8.6099 11.6234 -3.8043 H 0 0 0 0 0 0 -9.7004 11.0220 -2.5967 H 0 0 0 0 0 0 -9.3002 13.4251 -2.3019 H 0 0 0 0 0 0 -8.8713 12.5139 -0.8962 H 0 0 0 0 0 0 -6.9907 13.8379 -2.8950 H 0 0 0 0 0 0 -7.1932 14.1821 -1.2037 H 0 0 0 0 0 0 -5.6058 11.9871 -2.5113 H 0 0 0 0 0 0 -5.1804 13.0046 -1.1716 H 0 0 0 0 0 0 -6.0717 11.5033 0.2990 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 18 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 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 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 28 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 2 0 0 0 32 38 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03867452 > 28.21 > 6.75723e-05 > 1 $$$$ ZINC03868670 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.5546 -2.4817 2.2626 C 0 0 0 0 0 0 -3.3314 -3.1695 1.6922 C 0 0 0 0 0 0 -3.4447 -3.9855 0.5494 C 0 0 0 0 0 0 -2.3040 -4.6220 0.0268 C 0 0 0 0 0 0 -1.0504 -4.4412 0.6411 C 0 0 0 0 0 0 -0.9196 -3.6181 1.7813 C 0 0 0 0 0 0 -2.0737 -2.9890 2.3031 C 0 0 0 0 0 0 0.2922 -3.4498 2.3573 N 0 0 0 0 0 0 0.4552 -3.7485 3.7819 C 0 0 0 0 0 0 0.2670 -2.5626 4.7337 C 0 0 0 0 0 0 -0.7464 -2.4976 5.4288 O 0 0 0 0 0 0 1.2317 -1.6334 4.7533 N 0 0 0 0 0 0 1.2268 -0.5356 5.5521 N 0 0 0 0 0 0 2.2001 0.3095 5.4989 C 0 0 0 0 0 0 3.4069 0.2234 4.6488 C 0 0 0 0 0 0 3.6898 1.3251 3.8125 C 0 0 0 0 0 0 4.8227 1.3222 2.9787 C 0 0 0 0 0 0 5.6930 0.2188 2.9875 C 0 0 0 0 0 0 5.4311 -0.8782 3.8288 C 0 0 0 0 0 0 4.2868 -0.8919 4.6651 C 0 0 0 0 0 0 3.9981 -1.9451 5.5061 O 0 0 0 0 0 0 4.5434 -3.2244 5.2017 C 0 0 0 0 0 0 3.7846 -4.3546 5.8815 C 0 0 0 0 0 0 2.7384 -4.0722 6.7896 C 0 0 0 0 0 0 2.0119 -5.1177 7.3906 C 0 0 0 0 0 0 2.3331 -6.4560 7.0977 C 0 0 0 0 0 0 3.3823 -6.7457 6.2046 C 0 0 0 0 0 0 4.1080 -5.7021 5.5969 C 0 0 0 0 0 0 5.3850 -6.1003 4.5029 Cl 0 0 0 0 0 0 1.6896 -2.8583 1.5039 S 0 0 0 0 0 0 2.6515 -2.4207 2.5265 O 0 0 0 0 0 0 2.0506 -3.9032 0.5353 O 0 0 0 0 0 0 1.0582 -1.4198 0.6424 C 0 0 0 0 0 0 0.6424 -1.5306 -0.6988 C 0 0 0 0 0 0 0.1288 -0.3992 -1.3644 C 0 0 0 0 0 0 0.0328 0.8335 -0.6863 C 0 0 0 0 0 0 0.4482 0.9388 0.6571 C 0 0 0 0 0 0 0.9620 -0.1909 1.3248 C 0 0 0 0 0 0 -5.4592 -3.0523 2.0507 H 0 0 0 0 0 0 -4.4706 -2.3763 3.3450 H 0 0 0 0 0 0 -4.6643 -1.4876 1.8288 H 0 0 0 0 0 0 -4.4041 -4.1294 0.0730 H 0 0 0 0 0 0 -2.3896 -5.2548 -0.8444 H 0 0 0 0 0 0 -0.1902 -4.9507 0.2319 H 0 0 0 0 0 0 -2.0060 -2.3489 3.1700 H 0 0 0 0 0 0 -0.2480 -4.5310 4.0705 H 0 0 0 0 0 0 1.4422 -4.1801 3.9507 H 0 0 0 0 0 0 2.0491 -1.7636 4.1609 H 0 0 0 0 0 0 2.1186 1.1972 6.1264 H 0 0 0 0 0 0 3.0286 2.1798 3.8004 H 0 0 0 0 0 0 5.0259 2.1668 2.3358 H 0 0 0 0 0 0 6.5667 0.2133 2.3515 H 0 0 0 0 0 0 6.1273 -1.7032 3.8198 H 0 0 0 0 0 0 4.5122 -3.4062 4.1263 H 0 0 0 0 0 0 5.5865 -3.2605 5.5185 H 0 0 0 0 0 0 2.4742 -3.0502 7.0240 H 0 0 0 0 0 0 1.2066 -4.8886 8.0749 H 0 0 0 0 0 0 1.7768 -7.2595 7.5588 H 0 0 0 0 0 0 3.6320 -7.7725 5.9806 H 0 0 0 0 0 0 0.7153 -2.4827 -1.2045 H 0 0 0 0 0 0 -0.1943 -0.4785 -2.3925 H 0 0 0 0 0 0 -0.3640 1.6996 -1.1972 H 0 0 0 0 0 0 0.3689 1.8832 1.1762 H 0 0 0 0 0 0 1.2771 -0.1230 2.3554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 46 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 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03868670 > 9.01428 > 9.40207e-05 > 1 $$$$ ZINC03868781 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.4734 -2.4097 -1.9203 C 0 0 0 0 0 0 1.5101 -1.2742 -2.6352 C 0 0 0 0 0 0 0.3240 -0.3647 -2.8683 C 0 0 0 0 0 0 0.5983 0.9308 -2.3567 O 0 0 0 0 0 0 -0.3715 1.9021 -2.4753 C 0 0 0 0 0 0 -1.6285 1.7050 -3.0995 C 0 0 0 0 0 0 -2.5551 2.7618 -3.1793 C 0 0 0 0 0 0 -2.2404 4.0198 -2.6337 C 0 0 0 0 0 0 -1.0000 4.2270 -1.9877 C 0 0 0 0 0 0 -0.0715 3.1669 -1.9304 C 0 0 0 0 0 0 -0.6408 5.5291 -1.3888 C 0 0 0 0 0 0 -1.3945 6.2450 -0.6244 N 0 0 0 0 0 0 -2.5861 5.7425 -0.2146 N 0 0 0 0 0 0 -3.5419 6.4225 0.4321 C 0 0 0 0 0 0 -3.4622 7.6088 0.7474 O 0 0 0 0 0 0 -4.8034 5.6373 0.6433 C 0 0 0 0 0 0 -4.7564 4.2599 0.9634 C 0 0 0 0 0 0 -5.9469 3.5219 1.0984 C 0 0 0 0 0 0 -7.1959 4.1501 0.9178 C 0 0 0 0 0 0 -7.2487 5.5336 0.6491 C 0 0 0 0 0 0 -6.0570 6.2736 0.5184 C 0 0 0 0 0 0 -8.4749 3.3276 0.9967 C 0 0 0 0 0 0 -8.5342 2.1654 0.1076 N 0 0 0 0 0 0 -7.9472 2.1920 -1.1106 C 0 0 0 0 0 0 -8.1846 3.2582 -2.0078 C 0 0 0 0 0 0 -7.5616 3.2810 -3.2707 C 0 0 0 0 0 0 -6.6937 2.2390 -3.6485 C 0 0 0 0 0 0 -6.4465 1.1762 -2.7591 C 0 0 0 0 0 0 -7.0693 1.1546 -1.4961 C 0 0 0 0 0 0 -9.4634 0.8193 0.6994 S 0 0 0 0 0 0 -8.4795 -0.1577 1.1898 O 0 0 0 0 0 0 -10.4827 1.3934 1.5915 O 0 0 0 0 0 0 -10.2757 0.1839 -0.7672 C 0 0 0 0 0 0 -11.3906 0.8685 -1.2886 C 0 0 0 0 0 0 -12.0241 0.3859 -2.4517 C 0 0 0 0 0 0 -11.5398 -0.7768 -3.0857 C 0 0 0 0 0 0 -10.4240 -1.4598 -2.5593 C 0 0 0 0 0 0 -9.7891 -0.9793 -1.3961 C 0 0 0 0 0 0 0.5620 -2.7524 -1.4520 H 0 0 0 0 0 0 2.3600 -3.0137 -1.7916 H 0 0 0 0 0 0 2.4403 -0.9608 -3.0870 H 0 0 0 0 0 0 -0.5592 -0.7855 -2.3844 H 0 0 0 0 0 0 0.1366 -0.3173 -3.9420 H 0 0 0 0 0 0 -1.9044 0.7548 -3.5309 H 0 0 0 0 0 0 -3.5088 2.6087 -3.6640 H 0 0 0 0 0 0 -2.9547 4.8274 -2.7205 H 0 0 0 0 0 0 0.8855 3.3130 -1.4496 H 0 0 0 0 0 0 0.3573 5.9101 -1.6087 H 0 0 0 0 0 0 -2.7756 4.7886 -0.4810 H 0 0 0 0 0 0 -3.8110 3.7553 1.1015 H 0 0 0 0 0 0 -5.9052 2.4642 1.3193 H 0 0 0 0 0 0 -8.1993 6.0315 0.5243 H 0 0 0 0 0 0 -6.1009 7.3314 0.2973 H 0 0 0 0 0 0 -8.5671 2.9919 2.0311 H 0 0 0 0 0 0 -9.3456 3.9555 0.8063 H 0 0 0 0 0 0 -8.8462 4.0658 -1.7315 H 0 0 0 0 0 0 -7.7507 4.1005 -3.9487 H 0 0 0 0 0 0 -6.2178 2.2566 -4.6186 H 0 0 0 0 0 0 -5.7774 0.3769 -3.0419 H 0 0 0 0 0 0 -6.8603 0.3401 -0.8172 H 0 0 0 0 0 0 -11.7490 1.7580 -0.7909 H 0 0 0 0 0 0 -12.8805 0.9064 -2.8562 H 0 0 0 0 0 0 -12.0265 -1.1466 -3.9773 H 0 0 0 0 0 0 -10.0557 -2.3512 -3.0466 H 0 0 0 0 0 0 -8.9325 -1.4925 -0.9836 H 0 0 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 30 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 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03868781 > 28.887 > 0.000106863 > 1 $$$$ ZINC03868930 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -11.2465 -1.9483 0.3218 C 0 0 0 0 0 0 -10.7314 -0.6469 0.4786 C 0 0 0 0 0 0 -9.3420 -0.4490 0.6007 C 0 0 0 0 0 0 -8.4603 -1.5503 0.5606 C 0 0 0 0 0 0 -8.9820 -2.8529 0.4119 C 0 0 0 0 0 0 -10.3715 -3.0515 0.2897 C 0 0 0 0 0 0 -6.9634 -1.3455 0.7128 C 0 0 0 0 0 0 -6.5443 -0.0734 0.2341 O 0 0 0 0 0 0 -5.2078 0.2513 0.3243 C 0 0 0 0 0 0 -4.2161 -0.5964 0.8687 C 0 0 0 0 0 0 -2.8757 -0.1741 0.9166 C 0 0 0 0 0 0 -2.4882 1.0932 0.4293 C 0 0 0 0 0 0 -3.4769 1.9537 -0.1186 C 0 0 0 0 0 0 -4.8253 1.5155 -0.1628 C 0 0 0 0 0 0 -3.0804 3.1904 -0.5842 O 0 0 0 0 0 0 -4.0596 4.1575 -0.9333 C 0 0 0 0 0 0 -3.4239 5.4856 -1.3047 C 0 0 0 0 0 0 -2.1581 5.8422 -0.7900 C 0 0 0 0 0 0 -1.5722 7.0750 -1.1361 C 0 0 0 0 0 0 -2.2538 7.9634 -1.9900 C 0 0 0 0 0 0 -3.5226 7.6189 -2.4957 C 0 0 0 0 0 0 -4.1071 6.3835 -2.1521 C 0 0 0 0 0 0 -1.0653 1.4802 0.5052 C 0 0 0 0 0 0 -0.3557 2.3576 -0.2804 C 0 0 0 0 0 0 0.9306 2.3819 0.2255 N 0 0 0 0 0 0 2.0954 3.0207 -0.0561 C 0 0 0 0 0 0 3.1458 2.7124 0.7684 C 0 0 0 0 0 0 2.5583 1.5307 1.9271 S 0 0 0 0 0 0 0.9186 1.4966 1.2815 C 0 0 0 0 0 0 -0.2350 0.9211 1.4855 N 0 0 0 0 0 0 4.5692 3.2102 0.7654 C 0 0 0 0 0 0 4.7262 4.7048 0.4487 C 0 0 0 0 0 0 4.2359 5.1261 -0.6245 O 0 0 0 0 0 0 -12.3120 -2.0998 0.2279 H 0 0 0 0 0 0 -11.4003 0.2010 0.5061 H 0 0 0 0 0 0 -8.9509 0.5510 0.7239 H 0 0 0 0 0 0 -8.3160 -3.7033 0.3895 H 0 0 0 0 0 0 -10.7657 -4.0504 0.1722 H 0 0 0 0 0 0 -6.4432 -2.1334 0.1655 H 0 0 0 0 0 0 -6.7181 -1.4483 1.7709 H 0 0 0 0 0 0 -4.4506 -1.5748 1.2576 H 0 0 0 0 0 0 -2.1295 -0.8338 1.3346 H 0 0 0 0 0 0 -5.6021 2.1395 -0.5744 H 0 0 0 0 0 0 -4.6425 3.8007 -1.7836 H 0 0 0 0 0 0 -4.7403 4.3260 -0.0975 H 0 0 0 0 0 0 -1.6267 5.1694 -0.1309 H 0 0 0 0 0 0 -0.5971 7.3342 -0.7467 H 0 0 0 0 0 0 -1.7996 8.9072 -2.2552 H 0 0 0 0 0 0 -4.0448 8.3016 -3.1497 H 0 0 0 0 0 0 -5.0791 6.1238 -2.5447 H 0 0 0 0 0 0 -0.6390 2.9705 -1.1208 H 0 0 0 0 0 0 2.1600 3.7430 -0.8606 H 0 0 0 0 0 0 5.0322 3.0155 1.7326 H 0 0 0 0 0 0 5.1500 2.6577 0.0285 H 0 0 0 0 0 0 5.3601 5.3969 1.2743 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 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 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 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 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 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03868930 > 44.934 > 8.04437e-05 > 1 $$$$ ZINC03868930 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -11.1312 -2.1028 0.0256 C 0 0 0 0 0 0 -10.3007 -2.9794 -0.6989 C 0 0 0 0 0 0 -8.9095 -2.7602 -0.7399 C 0 0 0 0 0 0 -8.3431 -1.6599 -0.0618 C 0 0 0 0 0 0 -9.1789 -0.7891 0.6700 C 0 0 0 0 0 0 -10.5699 -1.0082 0.7111 C 0 0 0 0 0 0 -6.8411 -1.4415 -0.0930 C 0 0 0 0 0 0 -6.4959 -0.0677 0.0435 O 0 0 0 0 0 0 -5.1639 0.2817 0.0288 C 0 0 0 0 0 0 -4.0974 -0.6389 -0.0745 C 0 0 0 0 0 0 -2.7673 -0.1825 -0.0792 C 0 0 0 0 0 0 -2.4627 1.1936 0.0178 C 0 0 0 0 0 0 -3.5324 2.1292 0.1233 C 0 0 0 0 0 0 -4.8678 1.6533 0.1273 C 0 0 0 0 0 0 -3.2263 3.4723 0.2207 O 0 0 0 0 0 0 -4.2667 4.4402 0.2122 C 0 0 0 0 0 0 -3.6674 5.8308 0.2492 C 0 0 0 0 0 0 -4.0157 6.7383 1.2719 C 0 0 0 0 0 0 -3.4339 8.0211 1.3055 C 0 0 0 0 0 0 -2.5045 8.4004 0.3176 C 0 0 0 0 0 0 -2.1596 7.4993 -0.7080 C 0 0 0 0 0 0 -2.7424 6.2177 -0.7438 C 0 0 0 0 0 0 -1.0385 1.5948 -0.0006 C 0 0 0 0 0 0 0.1174 0.8579 -0.2633 C 0 0 0 0 0 0 1.2168 1.7273 -0.1691 N 0 0 0 0 0 0 2.5734 1.7459 -0.3063 C 0 0 0 0 0 0 3.1462 2.9835 -0.1123 C 0 0 0 0 0 0 1.8783 4.1405 0.2814 S 0 0 0 0 0 0 0.6389 2.9145 0.1511 C 0 0 0 0 0 0 4.5667 3.4100 -0.2679 C 0 0 0 0 0 0 4.6674 4.3096 -1.4896 C 0 0 0 0 0 0 4.2535 5.4802 -1.3521 O 0 0 0 0 0 0 -12.1983 -2.2707 0.0569 H 0 0 0 0 0 0 -10.7312 -3.8208 -1.2227 H 0 0 0 0 0 0 -8.2796 -3.4393 -1.2957 H 0 0 0 0 0 0 -8.7542 0.0509 1.2006 H 0 0 0 0 0 0 -11.2061 -0.3366 1.2693 H 0 0 0 0 0 0 -6.4491 -1.8276 -1.0355 H 0 0 0 0 0 0 -6.4029 -2.0221 0.7201 H 0 0 0 0 0 0 -4.2727 -1.7015 -0.1505 H 0 0 0 0 0 0 -1.9790 -0.9151 -0.1566 H 0 0 0 0 0 0 -5.7066 2.3276 0.2060 H 0 0 0 0 0 0 -4.8702 4.3474 -0.6924 H 0 0 0 0 0 0 -4.9218 4.2990 1.0735 H 0 0 0 0 0 0 -4.7252 6.4563 2.0365 H 0 0 0 0 0 0 -3.6995 8.7160 2.0895 H 0 0 0 0 0 0 -2.0577 9.3845 0.3435 H 0 0 0 0 0 0 -1.4494 7.7941 -1.4684 H 0 0 0 0 0 0 -2.4783 5.5336 -1.5378 H 0 0 0 0 0 0 0.2574 -0.1810 -0.5264 H 0 0 0 0 0 0 3.1310 0.8703 -0.6100 H 0 0 0 0 0 0 4.9044 3.9642 0.6075 H 0 0 0 0 0 0 5.2292 2.5539 -0.3913 H 0 0 0 0 0 0 5.0381 3.7672 -2.5496 O 0 5 0 0 0 0 -0.6761 2.9037 0.2690 N 0 3 0 0 0 0 -1.3141 3.6734 0.4544 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 38 1 0 0 0 7 39 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 40 1 0 0 0 11 12 1 0 0 0 11 41 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 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 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 55 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 29 1 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 30 1 0 0 0 28 29 1 0 0 0 29 55 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868930 > 8.94085 > 0.000112607 > 1 $$$$ ZINC03868933 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.3148 -15.0696 -3.8273 C 0 0 0 0 0 0 1.8710 -15.5146 -2.6124 C 0 0 0 0 0 0 1.7771 -14.7116 -1.4584 C 0 0 0 0 0 0 1.1314 -13.4582 -1.5141 C 0 0 0 0 0 0 0.5691 -13.0203 -2.7327 C 0 0 0 0 0 0 0.6631 -13.8226 -3.8868 C 0 0 0 0 0 0 1.0216 -12.6103 -0.2585 C 0 0 0 0 0 0 0.7759 -11.2402 -0.5481 O 0 0 0 0 0 0 0.6362 -10.3563 0.5012 C 0 0 0 0 0 0 0.3867 -9.0120 0.1660 C 0 0 0 0 0 0 0.2257 -8.0255 1.1624 C 0 0 0 0 0 0 0.3197 -8.4069 2.5167 C 0 0 0 0 0 0 0.5694 -9.7421 2.8852 C 0 0 0 0 0 0 0.7272 -10.7171 1.8688 C 0 0 0 0 0 0 0.6434 -10.0057 4.2366 O 0 0 0 0 0 0 0.9044 -11.3384 4.6580 C 0 0 0 0 0 0 0.9791 -11.4602 6.1698 C 0 0 0 0 0 0 1.3477 -10.3521 6.9627 C 0 0 0 0 0 0 1.4324 -10.4779 8.3631 C 0 0 0 0 0 0 1.1550 -11.7143 8.9777 C 0 0 0 0 0 0 0.7949 -12.8253 8.1906 C 0 0 0 0 0 0 0.7101 -12.6989 6.7898 C 0 0 0 0 0 0 -0.0356 -6.6240 0.8064 C 0 0 0 0 0 0 -0.2234 -5.5490 1.6423 C 0 0 0 0 0 0 -0.4328 -4.4555 0.8196 N 0 0 0 0 0 0 -0.6778 -3.1291 0.9773 C 0 0 0 0 0 0 -0.8114 -2.4155 -0.1853 C 0 0 0 0 0 0 -0.6153 -3.5526 -1.5093 S 0 0 0 0 0 0 -0.3537 -4.9481 -0.4651 C 0 0 0 0 0 0 -0.1245 -6.2309 -0.5330 N 0 0 0 0 0 0 -1.0931 -0.9507 -0.4105 C 0 0 0 0 0 0 -0.4661 -0.0037 0.6237 C 0 0 0 0 0 0 -0.7317 -0.2034 1.8317 O 0 0 0 0 0 0 1.3873 -15.6835 -4.7134 H 0 0 0 0 0 0 2.3702 -16.4714 -2.5656 H 0 0 0 0 0 0 2.2045 -15.0586 -0.5290 H 0 0 0 0 0 0 0.0663 -12.0647 -2.7858 H 0 0 0 0 0 0 0.2347 -13.4781 -4.8169 H 0 0 0 0 0 0 1.9507 -12.7051 0.3059 H 0 0 0 0 0 0 0.2108 -13.0161 0.3483 H 0 0 0 0 0 0 0.3186 -8.7364 -0.8764 H 0 0 0 0 0 0 0.2002 -7.6671 3.2932 H 0 0 0 0 0 0 0.9182 -11.7414 2.1379 H 0 0 0 0 0 0 0.1167 -11.9995 4.2928 H 0 0 0 0 0 0 1.8552 -11.6822 4.2481 H 0 0 0 0 0 0 1.5636 -9.4009 6.4967 H 0 0 0 0 0 0 1.7101 -9.6238 8.9638 H 0 0 0 0 0 0 1.2193 -11.8093 10.0519 H 0 0 0 0 0 0 0.5836 -13.7744 8.6613 H 0 0 0 0 0 0 0.4351 -13.5552 6.1915 H 0 0 0 0 0 0 -0.2288 -5.4390 2.7135 H 0 0 0 0 0 0 -0.7381 -2.6810 1.9615 H 0 0 0 0 0 0 -2.1682 -0.7783 -0.3998 H 0 0 0 0 0 0 -0.7434 -0.6549 -1.3995 H 0 0 0 0 0 0 0.2491 0.9228 0.1852 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 23 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 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 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 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 1 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 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03868933 > 30.8138 > 8.06245e-05 > 1 $$$$ ZINC03868933 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.3243 -14.8799 -3.8892 C 0 0 0 0 0 0 2.1800 -15.1544 -2.8049 C 0 0 0 0 0 0 2.0853 -14.3949 -1.6220 C 0 0 0 0 0 0 1.1388 -13.3532 -1.5208 C 0 0 0 0 0 0 0.2777 -13.0876 -2.6069 C 0 0 0 0 0 0 0.3721 -13.8472 -3.7896 C 0 0 0 0 0 0 1.0244 -12.5498 -0.2385 C 0 0 0 0 0 0 0.6734 -11.1941 -0.4911 O 0 0 0 0 0 0 0.5445 -10.3348 0.5777 C 0 0 0 0 0 0 0.2535 -8.9933 0.2677 C 0 0 0 0 0 0 0.1026 -8.0277 1.2851 C 0 0 0 0 0 0 0.2394 -8.4234 2.6303 C 0 0 0 0 0 0 0.5267 -9.7584 2.9706 C 0 0 0 0 0 0 0.6811 -10.7147 1.9362 C 0 0 0 0 0 0 0.6399 -10.0361 4.3151 O 0 0 0 0 0 0 0.9021 -11.3759 4.7165 C 0 0 0 0 0 0 0.9981 -11.5078 6.2254 C 0 0 0 0 0 0 1.5292 -10.4552 7.0012 C 0 0 0 0 0 0 1.6358 -10.5880 8.3996 C 0 0 0 0 0 0 1.2175 -11.7768 9.0281 C 0 0 0 0 0 0 0.6950 -12.8334 8.2575 C 0 0 0 0 0 0 0.5886 -12.7005 6.8589 C 0 0 0 0 0 0 -0.1938 -6.6309 0.9652 C 0 0 0 0 0 0 -0.8907 -5.6634 1.6842 C 0 0 0 0 0 0 -0.8648 -4.4761 0.9366 N 0 0 0 0 0 0 -1.2898 -3.1813 0.9844 C 0 0 0 0 0 0 -0.9138 -2.4200 -0.1001 C 0 0 0 0 0 0 -0.0018 -3.4350 -1.2145 S 0 0 0 0 0 0 -0.1516 -4.8275 -0.1672 C 0 0 0 0 0 0 -1.1187 -0.9651 -0.3613 C 0 0 0 0 0 0 0.2404 -0.2845 -0.4169 C 0 0 0 0 0 0 0.8799 -0.4111 -1.4822 O 0 0 0 0 0 0 1.3969 -15.4627 -4.7964 H 0 0 0 0 0 0 2.9085 -15.9489 -2.8807 H 0 0 0 0 0 0 2.7439 -14.6148 -0.7944 H 0 0 0 0 0 0 -0.4569 -12.2987 -2.5342 H 0 0 0 0 0 0 -0.2868 -13.6384 -4.6201 H 0 0 0 0 0 0 1.9768 -12.5915 0.2928 H 0 0 0 0 0 0 0.2664 -13.0251 0.3859 H 0 0 0 0 0 0 0.1350 -8.7254 -0.7715 H 0 0 0 0 0 0 0.1345 -7.6996 3.4254 H 0 0 0 0 0 0 0.9022 -11.7394 2.1850 H 0 0 0 0 0 0 0.1083 -12.0312 4.3539 H 0 0 0 0 0 0 1.8465 -11.7186 4.2912 H 0 0 0 0 0 0 1.8553 -9.5423 6.5239 H 0 0 0 0 0 0 2.0402 -9.7783 8.9898 H 0 0 0 0 0 0 1.2998 -11.8787 10.1008 H 0 0 0 0 0 0 0.3773 -13.7466 8.7398 H 0 0 0 0 0 0 0.1899 -13.5176 6.2754 H 0 0 0 0 0 0 -1.3866 -5.7119 2.6446 H 0 0 0 0 0 0 -1.8238 -2.7859 1.8380 H 0 0 0 0 0 0 -1.7223 -0.5012 0.4182 H 0 0 0 0 0 0 -1.6310 -0.8096 -1.3103 H 0 0 0 0 0 0 0.6490 0.2273 0.6441 O 0 5 0 0 0 0 0.2777 -6.0785 -0.2155 N 0 3 0 0 0 0 0.8547 -6.5087 -0.9268 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 38 1 0 0 0 7 39 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 40 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 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 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 55 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 29 1 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 30 1 0 0 0 28 29 1 0 0 0 29 55 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03868933 > 6.20827 > 7.6755e-05 > 1 $$$$ ZINC03868986 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.9731 -4.0472 -2.0328 C 0 0 0 0 0 0 8.4359 -2.7347 -1.4604 C 0 0 0 0 0 0 9.3592 -1.7042 -1.7762 O 0 0 0 0 0 0 9.1231 -0.4326 -1.2927 C 0 0 0 0 0 0 7.9453 -0.0684 -0.5948 C 0 0 0 0 0 0 7.7562 1.2522 -0.1325 C 0 0 0 0 0 0 8.7454 2.2207 -0.3913 C 0 0 0 0 0 0 9.9189 1.8840 -1.0949 C 0 0 0 0 0 0 10.1179 0.5483 -1.5241 C 0 0 0 0 0 0 11.2716 0.2060 -2.1877 O 0 0 0 0 0 0 12.1969 -0.5677 -1.4276 C 0 0 0 0 0 0 12.9051 0.2483 -0.3614 C 0 0 0 0 0 0 12.4155 0.2706 0.9611 C 0 0 0 0 0 0 13.0427 1.0758 1.9330 C 0 0 0 0 0 0 14.1653 1.8644 1.5975 C 0 0 0 0 0 0 14.6605 1.8235 0.2754 C 0 0 0 0 0 0 14.0355 1.0204 -0.6998 C 0 0 0 0 0 0 14.8170 2.7444 2.6306 C 0 0 0 0 0 0 15.8058 3.4340 2.2939 O 0 0 0 0 0 0 10.9674 2.9636 -1.3337 C 0 0 0 0 0 0 11.3831 3.1300 -2.7815 C 0 0 0 0 0 0 12.5967 3.5509 -3.1690 C 0 0 0 0 0 0 6.5540 1.6445 0.6184 C 0 0 0 0 0 0 5.5620 0.8466 0.7977 N 0 0 0 0 0 0 4.5227 1.3135 1.5292 N 0 0 0 0 0 0 3.3985 0.6234 1.7780 C 0 0 0 0 0 0 3.1728 -0.4938 1.3127 O 0 0 0 0 0 0 2.3761 1.2898 2.6162 C 0 0 0 0 0 0 1.0629 0.9564 2.8279 C 0 0 0 0 0 0 0.3932 1.8413 3.7253 C 0 0 0 0 0 0 1.2076 2.8389 4.1955 C 0 0 0 0 0 0 2.8207 2.7071 3.5463 S 0 0 0 0 0 0 8.2968 -4.8738 -1.8163 H 0 0 0 0 0 0 9.0898 -3.9803 -3.1146 H 0 0 0 0 0 0 9.9468 -4.2869 -1.6051 H 0 0 0 0 0 0 8.3201 -2.8271 -0.3792 H 0 0 0 0 0 0 7.4589 -2.5168 -1.8943 H 0 0 0 0 0 0 7.1723 -0.7951 -0.3984 H 0 0 0 0 0 0 8.6117 3.2338 -0.0403 H 0 0 0 0 0 0 11.7195 -1.4341 -0.9690 H 0 0 0 0 0 0 12.9428 -0.9680 -2.1143 H 0 0 0 0 0 0 11.5447 -0.3085 1.2286 H 0 0 0 0 0 0 12.6646 1.1088 2.9449 H 0 0 0 0 0 0 15.5190 2.4284 0.0202 H 0 0 0 0 0 0 14.4109 1.0192 -1.7117 H 0 0 0 0 0 0 10.5759 3.9244 -0.9999 H 0 0 0 0 0 0 11.8400 2.7707 -0.7102 H 0 0 0 0 0 0 10.6333 2.9021 -3.5249 H 0 0 0 0 0 0 12.8447 3.6600 -4.2139 H 0 0 0 0 0 0 13.3607 3.7881 -2.4409 H 0 0 0 0 0 0 6.5253 2.6553 1.0290 H 0 0 0 0 0 0 4.6324 2.2352 1.9222 H 0 0 0 0 0 0 0.5756 0.1091 2.3668 H 0 0 0 0 0 0 -0.6463 1.7114 3.9912 H 0 0 0 0 0 0 0.9660 3.6355 4.8851 H 0 0 0 0 0 0 14.3425 2.7635 3.7887 O 0 5 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 39 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 40 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 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 49 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 26 1 0 0 0 25 52 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 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03868986 > 31.2933 > 7.37559e-05 > 1 $$$$ ZINC03874133 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.4502 -11.1261 -5.7303 C 0 0 0 0 0 0 -0.1403 -10.0252 -4.8748 C 0 0 0 0 0 0 -0.8985 -10.3468 -3.7320 C 0 0 0 0 0 0 -1.4441 -9.3232 -2.9357 C 0 0 0 0 0 0 -1.2405 -7.9711 -3.2789 C 0 0 0 0 0 0 -0.4664 -7.6276 -4.4305 C 0 0 0 0 0 0 0.0709 -8.6736 -5.2162 C 0 0 0 0 0 0 -0.4272 -6.1919 -4.4876 C 0 0 0 0 0 0 -1.1992 -5.7318 -3.3886 C 0 0 0 0 0 0 -1.6862 -6.8029 -2.6456 N 0 0 0 0 0 0 -2.4925 -6.6897 -1.4375 C 0 0 0 0 0 0 -1.7003 -6.1795 -0.2324 C 0 0 0 0 0 0 -2.2414 -5.3028 0.4774 O 0 0 0 0 0 0 -1.4167 -4.4130 -3.1257 N 0 0 0 0 0 0 -0.7452 -3.6426 -3.9779 C 0 0 0 0 0 0 -0.0076 -4.0013 -5.0430 N 0 0 0 0 0 0 0.1467 -5.3100 -5.3226 N 0 0 0 0 0 0 -0.7927 -1.9066 -3.6233 S 0 0 0 0 0 0 -0.6257 -2.0030 -1.8084 C 0 0 0 0 0 0 -0.5780 -0.6585 -1.0728 C 0 0 0 0 0 0 -0.9818 0.3504 -1.6591 O 0 0 0 0 0 0 -0.0490 -0.5955 0.1809 N 0 0 0 0 0 0 -0.1389 0.6453 0.9681 C 0 0 0 0 0 0 -1.5557 1.1497 1.2225 C 0 0 0 0 0 0 -1.8791 2.5059 1.0054 C 0 0 0 0 0 0 -3.1867 2.9704 1.2485 C 0 0 0 0 0 0 -4.1759 2.0820 1.7132 C 0 0 0 0 0 0 -3.8566 0.7287 1.9352 C 0 0 0 0 0 0 -2.5498 0.2640 1.6931 C 0 0 0 0 0 0 0.6773 -1.6690 0.7730 C 0 0 0 0 0 0 0.0503 -2.9003 1.0733 C 0 0 0 0 0 0 0.7940 -3.9568 1.6279 C 0 0 0 0 0 0 2.1598 -3.7841 1.9196 C 0 0 0 0 0 0 2.7838 -2.5496 1.6555 C 0 0 0 0 0 0 2.0451 -1.4946 1.0842 C 0 0 0 0 0 0 0.6754 -12.0068 -5.1283 H 0 0 0 0 0 0 -0.2534 -11.4120 -6.5121 H 0 0 0 0 0 0 1.3760 -10.7961 -6.2024 H 0 0 0 0 0 0 -1.0601 -11.3775 -3.4532 H 0 0 0 0 0 0 -2.0099 -9.5751 -2.0511 H 0 0 0 0 0 0 0.6572 -8.4168 -6.0860 H 0 0 0 0 0 0 -3.3172 -6.0057 -1.6363 H 0 0 0 0 0 0 -2.9261 -7.6549 -1.1867 H 0 0 0 0 0 0 0.2733 -2.5871 -1.6138 H 0 0 0 0 0 0 -1.4694 -2.5572 -1.3963 H 0 0 0 0 0 0 0.3328 0.5125 1.9424 H 0 0 0 0 0 0 0.4375 1.4160 0.4545 H 0 0 0 0 0 0 -1.1293 3.1913 0.6387 H 0 0 0 0 0 0 -3.4318 4.0068 1.0708 H 0 0 0 0 0 0 -5.1803 2.4354 1.8936 H 0 0 0 0 0 0 -4.6128 0.0413 2.2859 H 0 0 0 0 0 0 -2.3154 -0.7781 1.8644 H 0 0 0 0 0 0 -0.9971 -3.0724 0.8611 H 0 0 0 0 0 0 0.3048 -4.9077 1.8033 H 0 0 0 0 0 0 2.7218 -4.6071 2.3358 H 0 0 0 0 0 0 3.8322 -2.4195 1.8777 H 0 0 0 0 0 0 2.5380 -0.5580 0.8687 H 0 0 0 0 0 0 -0.5817 -6.6929 -0.0098 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 58 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 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 30 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03874133 > 17.1512 > 0.000115264 > 1 $$$$ ZINC03889234 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.1802 9.1463 -2.9847 C 0 0 0 0 0 0 0.6022 9.2017 -1.5635 C 0 0 1 0 0 0 1.2631 9.8368 -0.9690 H 0 0 0 0 0 0 -0.8075 9.8268 -1.5510 C 0 0 0 0 0 0 -1.3976 10.0163 -0.1426 C 0 0 0 0 0 0 -2.7439 10.7130 -0.1842 C 0 0 0 0 0 0 -2.8174 12.1190 -0.1000 C 0 0 0 0 0 0 -4.0679 12.7655 -0.1452 C 0 0 0 0 0 0 -5.2486 12.0087 -0.2754 C 0 0 0 0 0 0 -5.1781 10.6046 -0.3607 C 0 0 0 0 0 0 -3.9278 9.9575 -0.3156 C 0 0 0 0 0 0 0.5806 7.8535 -1.0025 N 0 0 0 0 0 0 0.9818 7.4967 0.2263 C 0 0 0 0 0 0 1.4267 8.3165 1.0278 O 0 0 0 0 0 0 0.7968 6.0639 0.5608 C 0 0 0 0 0 0 0.4402 5.5454 1.8431 C 0 0 0 0 0 0 0.3399 4.1319 1.8086 C 0 0 0 0 0 0 0.0178 3.3350 2.8674 N 0 0 0 0 0 0 -0.2268 4.0223 4.0082 C 0 0 0 0 0 0 -0.5777 3.3089 5.1731 C 0 0 0 0 0 0 -0.8453 3.9734 6.3839 C 0 0 0 0 0 0 -0.7637 5.3748 6.4421 C 0 0 0 0 0 0 -0.4157 6.1020 5.2892 C 0 0 0 0 0 0 -0.1443 5.4528 4.0670 C 0 0 0 0 0 0 0.1851 6.2031 2.9839 N 0 0 0 0 0 0 0.6167 3.7706 0.4899 N 0 0 0 0 0 0 0.9117 4.9371 -0.2223 C 0 0 0 0 0 0 1.2486 4.8952 -1.5781 N 0 0 0 0 0 0 0.6634 2.5373 -0.1594 N 0 0 0 0 0 0 -0.2963 1.7019 -0.0739 C 0 0 0 0 0 0 -1.6669 1.8942 0.4744 C 0 0 0 0 0 0 -2.3796 3.0903 0.2199 C 0 0 0 0 0 0 -3.6727 3.2853 0.7359 C 0 0 0 0 0 0 -4.2754 2.2748 1.5029 C 0 0 0 0 0 0 -3.5879 1.0717 1.7467 C 0 0 0 0 0 0 -2.2806 0.8651 1.2345 C 0 0 0 0 0 0 -1.5686 -0.3006 1.4422 O 0 0 0 0 0 0 -2.0959 -1.2683 2.3381 C 0 0 0 0 0 0 1.2428 10.1445 -3.4197 H 0 0 0 0 0 0 2.1883 8.7301 -2.9834 H 0 0 0 0 0 0 0.5653 8.5356 -3.6467 H 0 0 0 0 0 0 -0.7624 10.8018 -2.0383 H 0 0 0 0 0 0 -1.4891 9.2225 -2.1510 H 0 0 0 0 0 0 -1.5167 9.0549 0.3580 H 0 0 0 0 0 0 -0.7106 10.5941 0.4776 H 0 0 0 0 0 0 -1.9153 12.7054 -0.0003 H 0 0 0 0 0 0 -4.1210 13.8425 -0.0790 H 0 0 0 0 0 0 -6.2075 12.5049 -0.3091 H 0 0 0 0 0 0 -6.0833 10.0235 -0.4599 H 0 0 0 0 0 0 -3.8800 8.8802 -0.3817 H 0 0 0 0 0 0 0.2347 7.0973 -1.5774 H 0 0 0 0 0 0 -0.6412 2.2317 5.1312 H 0 0 0 0 0 0 -1.1112 3.4071 7.2648 H 0 0 0 0 0 0 -0.9662 5.8943 7.3676 H 0 0 0 0 0 0 -0.3528 7.1793 5.3371 H 0 0 0 0 0 0 1.4117 3.9567 -1.9249 H 0 0 0 0 0 0 1.8556 5.5872 -1.9949 H 0 0 0 0 0 0 -0.1168 0.6970 -0.4645 H 0 0 0 0 0 0 -1.9304 3.8712 -0.3766 H 0 0 0 0 0 0 -4.2001 4.2085 0.5426 H 0 0 0 0 0 0 -5.2689 2.4201 1.9021 H 0 0 0 0 0 0 -4.0912 0.3189 2.3329 H 0 0 0 0 0 0 -2.2674 -0.8446 3.3287 H 0 0 0 0 0 0 -3.0248 -1.6970 1.9601 H 0 0 0 0 0 0 -1.3798 -2.0825 2.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03889234 > 2_S_12_4_1_3 > 78.3541 > 4.71091e-05 > 1 > 2_S_12_4_1_3 $$$$ ZINC03889235 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.7443 5.3106 -2.4567 C 0 0 0 0 0 0 -1.9402 5.1722 -1.1563 C 0 0 2 0 0 0 -2.5102 4.5196 -0.4908 H 0 0 0 0 0 0 -1.7578 6.5347 -0.4578 C 0 0 0 0 0 0 -1.0661 6.4479 0.9137 C 0 0 0 0 0 0 -0.9883 7.8015 1.5927 C 0 0 0 0 0 0 0.1265 8.6390 1.3786 C 0 0 0 0 0 0 0.1950 9.8988 2.0049 C 0 0 0 0 0 0 -0.8508 10.3256 2.8461 C 0 0 0 0 0 0 -1.9655 9.4920 3.0608 C 0 0 0 0 0 0 -2.0346 8.2321 2.4349 C 0 0 0 0 0 0 -0.6477 4.5614 -1.4556 N 0 0 0 0 0 0 -0.0687 3.5537 -0.7867 C 0 0 0 0 0 0 -0.6007 3.0336 0.1925 O 0 0 0 0 0 0 1.2384 3.1048 -1.3250 C 0 0 0 0 0 0 1.7291 1.7631 -1.3201 C 0 0 0 0 0 0 3.0151 1.6914 -1.9123 C 0 0 0 0 0 0 3.7571 0.5565 -2.0588 N 0 0 0 0 0 0 3.1446 -0.5559 -1.5888 C 0 0 0 0 0 0 3.8096 -1.7956 -1.6895 C 0 0 0 0 0 0 3.2181 -2.9822 -1.2193 C 0 0 0 0 0 0 1.9401 -2.9401 -0.6370 C 0 0 0 0 0 0 1.2624 -1.7120 -0.5295 C 0 0 0 0 0 0 1.8397 -0.5126 -0.9957 C 0 0 0 0 0 0 1.1409 0.6451 -0.8692 N 0 0 0 0 0 0 3.3185 2.9953 -2.3045 N 0 0 0 0 0 0 2.2568 3.8184 -1.9170 C 0 0 0 0 0 0 2.2809 5.1955 -2.1563 N 0 0 0 0 0 0 4.4272 3.5558 -2.9387 N 0 0 0 0 0 0 4.9046 3.0607 -4.0124 C 0 0 0 0 0 0 4.3287 2.0218 -4.9096 C 0 0 0 0 0 0 2.9456 2.0201 -5.2095 C 0 0 0 0 0 0 2.3897 1.0422 -6.0528 C 0 0 0 0 0 0 3.2181 0.0597 -6.6194 C 0 0 0 0 0 0 4.5985 0.0607 -6.3474 C 0 0 0 0 0 0 5.1704 1.0404 -5.4947 C 0 0 0 0 0 0 6.5201 1.0859 -5.2029 O 0 0 0 0 0 0 7.3466 0.0178 -5.6422 C 0 0 0 0 0 0 -2.2440 5.9630 -3.1731 H 0 0 0 0 0 0 -2.8913 4.3401 -2.9325 H 0 0 0 0 0 0 -3.7325 5.7290 -2.2624 H 0 0 0 0 0 0 -1.2005 7.2142 -1.1038 H 0 0 0 0 0 0 -2.7393 6.9905 -0.3188 H 0 0 0 0 0 0 -1.6016 5.7507 1.5600 H 0 0 0 0 0 0 -0.0571 6.0477 0.8119 H 0 0 0 0 0 0 0.9325 8.3185 0.7348 H 0 0 0 0 0 0 1.0506 10.5376 1.8408 H 0 0 0 0 0 0 -0.7976 11.2914 3.3273 H 0 0 0 0 0 0 -2.7677 9.8183 3.7066 H 0 0 0 0 0 0 -2.8928 7.5976 2.6037 H 0 0 0 0 0 0 -0.1155 4.9183 -2.2374 H 0 0 0 0 0 0 4.7921 -1.8307 -2.1363 H 0 0 0 0 0 0 3.7460 -3.9209 -1.3050 H 0 0 0 0 0 0 1.4781 -3.8458 -0.2713 H 0 0 0 0 0 0 0.2805 -1.6824 -0.0801 H 0 0 0 0 0 0 1.7930 5.8514 -1.5629 H 0 0 0 0 0 0 3.1800 5.5354 -2.4787 H 0 0 0 0 0 0 5.8686 3.4481 -4.3521 H 0 0 0 0 0 0 2.2995 2.7762 -4.7872 H 0 0 0 0 0 0 1.3298 1.0472 -6.2637 H 0 0 0 0 0 0 2.7955 -0.6943 -7.2678 H 0 0 0 0 0 0 5.1993 -0.7063 -6.8105 H 0 0 0 0 0 0 6.9938 -0.9426 -5.2636 H 0 0 0 0 0 0 7.4046 -0.0196 -6.7307 H 0 0 0 0 0 0 8.3579 0.1682 -5.2647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03889235 > 2_R_12_4_1_3 > 78.5752 > 0.000113891 > 1 > 2_R_12_4_1_3 $$$$ ZINC03889267 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 8.2871 2.3506 0.4011 C 0 0 0 0 0 0 7.2113 3.2625 0.2363 O 0 0 0 0 0 0 5.9423 2.7493 0.0828 C 0 0 0 0 0 0 4.8940 3.6754 -0.0744 C 0 0 0 0 0 0 3.5656 3.2392 -0.2372 C 0 0 0 0 0 0 3.2540 1.8665 -0.2468 C 0 0 0 0 0 0 4.3051 0.9302 -0.0892 C 0 0 0 0 0 0 5.6346 1.3669 0.0739 C 0 0 0 0 0 0 1.9286 1.5290 -0.4111 O 0 0 0 0 0 0 1.5827 0.1516 -0.4263 C 0 0 0 0 0 0 0.0664 0.0326 -0.6145 C 0 0 0 0 0 0 -0.3602 -1.3538 -0.6358 N 0 0 0 0 0 0 -0.6235 -2.0864 -1.7879 C 0 0 0 0 0 0 -1.0061 -3.3541 -1.4407 C 0 0 0 0 0 0 -0.9785 -3.4354 -0.0113 C 0 0 0 0 0 0 -0.5699 -2.1590 0.4778 C 0 0 0 0 0 0 -0.4397 -1.9055 1.8570 C 0 0 0 0 0 0 -0.7169 -2.9281 2.7832 C 0 0 0 0 0 0 -1.1220 -4.1962 2.3247 C 0 0 0 0 0 0 -1.2512 -4.4446 0.9426 C 0 0 0 0 0 0 -1.3659 -4.4812 -2.3250 C 0 0 0 0 0 0 -2.0672 -4.5643 -3.4941 C 0 0 0 0 0 0 -2.7919 -3.4417 -4.1060 C 0 0 0 0 0 0 -2.8931 -2.2360 -3.6552 N 0 0 0 0 0 0 -3.4386 -3.7748 -5.2976 N 0 0 0 0 0 0 -3.4191 -5.0447 -5.8560 C 0 0 0 0 0 0 -2.8071 -6.0636 -5.3461 N 0 0 0 0 0 0 -2.1052 -5.9069 -4.1456 C 0 0 0 0 0 0 -1.5361 -6.8885 -3.6669 O 0 0 0 0 0 0 -4.3795 -4.9946 -7.3726 S 0 0 0 0 0 0 -4.6783 -3.2744 -7.0494 C 0 0 0 0 0 0 -4.1297 -2.8430 -5.9702 N 0 0 0 0 0 0 -5.4755 -2.3692 -7.9056 C 0 0 0 0 0 0 -6.0838 -2.8637 -9.0765 C 0 0 0 0 0 0 -6.8328 -1.9699 -9.8627 C 0 0 0 0 0 0 -6.9415 -0.6301 -9.4484 C 0 0 0 0 0 0 -6.3603 -0.1563 -8.3290 N 0 0 0 0 0 0 -5.6411 -1.0081 -7.5703 C 0 0 0 0 0 0 9.2173 2.9080 0.5110 H 0 0 0 0 0 0 8.1600 1.7419 1.2974 H 0 0 0 0 0 0 8.3941 1.6991 -0.4672 H 0 0 0 0 0 0 5.1127 4.7330 -0.0697 H 0 0 0 0 0 0 2.7753 3.9656 -0.3561 H 0 0 0 0 0 0 4.1193 -0.1326 -0.0894 H 0 0 0 0 0 0 6.4018 0.6175 0.1906 H 0 0 0 0 0 0 2.0963 -0.3584 -1.2431 H 0 0 0 0 0 0 1.8780 -0.3212 0.5119 H 0 0 0 0 0 0 -0.4588 0.5480 0.1904 H 0 0 0 0 0 0 -0.2385 0.5121 -1.5452 H 0 0 0 0 0 0 -0.5279 -1.6444 -2.7692 H 0 0 0 0 0 0 -0.1305 -0.9306 2.2009 H 0 0 0 0 0 0 -0.6210 -2.7407 3.8438 H 0 0 0 0 0 0 -1.3375 -4.9816 3.0359 H 0 0 0 0 0 0 -1.5667 -5.4180 0.5993 H 0 0 0 0 0 0 -0.8949 -5.3842 -1.9650 H 0 0 0 0 0 0 -3.4728 -1.6993 -4.2871 H 0 0 0 0 0 0 -5.9913 -3.8957 -9.3814 H 0 0 0 0 0 0 -7.3183 -2.3007 -10.7692 H 0 0 0 0 0 0 -7.5100 0.0794 -10.0315 H 0 0 0 0 0 0 -5.1966 -0.5776 -6.6846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03889267 > 30.6178 > 0.00010105 > 1 $$$$ ZINC03889274 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 0.4402 -0.1610 -3.7562 C 0 0 0 0 0 0 -0.7152 0.6648 -3.7355 O 0 0 0 0 0 0 -0.8283 1.6301 -2.7554 C 0 0 0 0 0 0 0.1382 1.7976 -1.7318 C 0 0 0 0 0 0 -0.0006 2.8135 -0.7712 C 0 0 0 0 0 0 -1.0983 3.6868 -0.8287 C 0 0 0 0 0 0 -2.0669 3.5529 -1.8484 C 0 0 0 0 0 0 -1.9523 2.5019 -2.7933 C 0 0 0 0 0 0 -2.9286 2.3959 -3.7616 O 0 0 0 0 0 0 -3.4882 1.1054 -3.9683 C 0 0 0 0 0 0 -3.2231 4.4748 -1.9050 C 0 0 0 0 0 0 -3.1794 5.7615 -1.8131 N 0 0 0 0 0 0 -1.9781 6.3935 -1.7937 N 0 0 0 0 0 0 -1.8054 7.7134 -1.6355 C 0 0 0 0 0 0 -2.7187 8.5077 -1.4149 O 0 0 0 0 0 0 -0.3720 8.1657 -1.6436 C 0 0 0 0 0 0 0.5940 7.5290 -2.4574 C 0 0 0 0 0 0 1.9334 7.9647 -2.4519 C 0 0 0 0 0 0 2.3295 9.0509 -1.6358 C 0 0 0 0 0 0 1.3583 9.7063 -0.8507 C 0 0 0 0 0 0 0.0199 9.2680 -0.8549 C 0 0 0 0 0 0 3.6555 9.5568 -1.5821 N 0 0 0 0 0 0 4.8159 8.9914 -1.9662 C 0 0 0 0 0 0 4.9056 7.8705 -2.4658 O 0 0 0 0 0 0 6.1015 9.8165 -1.7241 C 0 0 0 0 0 0 5.8126 11.3213 -1.6376 C 0 0 0 0 0 0 5.6463 11.9724 -0.3919 C 0 0 0 0 0 0 5.3583 13.3497 -0.3404 C 0 0 0 0 0 0 5.2342 14.0896 -1.5311 C 0 0 0 0 0 0 5.4019 13.4517 -2.7744 C 0 0 0 0 0 0 5.6913 12.0747 -2.8271 C 0 0 0 0 0 0 6.9438 9.2890 -0.5538 C 0 0 0 0 0 0 6.3617 8.7192 0.6063 C 0 0 0 0 0 0 7.1735 8.2645 1.6633 C 0 0 0 0 0 0 8.5735 8.3773 1.5772 C 0 0 0 0 0 0 9.1616 8.9471 0.4330 C 0 0 0 0 0 0 8.3506 9.4013 -0.6247 C 0 0 0 0 0 0 0.3804 -0.8391 -4.6074 H 0 0 0 0 0 0 1.3513 0.4282 -3.8694 H 0 0 0 0 0 0 0.5109 -0.7713 -2.8549 H 0 0 0 0 0 0 1.0031 1.1564 -1.6584 H 0 0 0 0 0 0 0.7384 2.9236 0.0098 H 0 0 0 0 0 0 -1.2013 4.4559 -0.0755 H 0 0 0 0 0 0 -4.5348 1.2104 -4.2536 H 0 0 0 0 0 0 -2.9806 0.5861 -4.7813 H 0 0 0 0 0 0 -3.4511 0.4843 -3.0717 H 0 0 0 0 0 0 -4.2022 4.0162 -2.0486 H 0 0 0 0 0 0 -1.1686 5.8067 -1.9211 H 0 0 0 0 0 0 0.3196 6.7093 -3.1054 H 0 0 0 0 0 0 2.6364 7.4568 -3.0950 H 0 0 0 0 0 0 1.6289 10.5507 -0.2333 H 0 0 0 0 0 0 -0.7142 9.7795 -0.2472 H 0 0 0 0 0 0 3.7674 10.4736 -1.1729 H 0 0 0 0 0 0 6.7043 9.6662 -2.6213 H 0 0 0 0 0 0 5.7433 11.4255 0.5353 H 0 0 0 0 0 0 5.2370 13.8407 0.6147 H 0 0 0 0 0 0 5.0148 15.1470 -1.4909 H 0 0 0 0 0 0 5.3089 14.0198 -3.6890 H 0 0 0 0 0 0 5.8135 11.5975 -3.7895 H 0 0 0 0 0 0 5.2898 8.6226 0.7010 H 0 0 0 0 0 0 6.7210 7.8273 2.5416 H 0 0 0 0 0 0 9.1958 8.0276 2.3883 H 0 0 0 0 0 0 10.2362 9.0373 0.3662 H 0 0 0 0 0 0 8.8154 9.8432 -1.4945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 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 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03889274 > 66.9602 > 7.28321e-05 > 1 $$$$ ZINC03889334 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 2.2784 0.2268 -2.3559 C 0 0 0 0 0 0 1.9175 1.6002 -2.3305 O 0 0 0 0 0 0 1.1513 2.0510 -1.2783 C 0 0 0 0 0 0 0.7026 1.2354 -0.2106 C 0 0 0 0 0 0 -0.0744 1.7875 0.8251 C 0 0 0 0 0 0 -0.4151 3.1523 0.8023 C 0 0 0 0 0 0 0.0092 3.9772 -0.2622 C 0 0 0 0 0 0 0.8015 3.4159 -1.2859 C 0 0 0 0 0 0 -0.3375 5.4174 -0.3233 C 0 0 0 0 0 0 -1.4869 5.9593 -0.2418 N 0 0 0 0 0 0 -2.6305 5.1744 -0.1283 N 0 0 0 0 0 0 -3.2549 4.6448 -1.2655 C 0 0 0 0 0 0 -4.3408 3.8644 -0.9366 C 0 0 0 0 0 0 -4.4137 3.9733 0.4861 C 0 0 0 0 0 0 -3.3665 4.7870 0.9863 C 0 0 0 0 0 0 -3.1439 5.0774 2.2997 N 0 0 0 0 0 0 -4.0457 4.5112 3.1377 C 0 0 0 0 0 0 -3.9301 4.7435 4.5242 C 0 0 0 0 0 0 -4.8368 4.1767 5.4384 C 0 0 0 0 0 0 -5.8807 3.3617 4.9698 C 0 0 0 0 0 0 -6.0108 3.1190 3.5903 C 0 0 0 0 0 0 -5.1116 3.6791 2.6592 C 0 0 0 0 0 0 -5.2825 3.4104 1.3390 N 0 0 0 0 0 0 -5.2622 3.0804 -1.7940 C 0 0 0 0 0 0 -6.4600 2.9530 -1.5459 O 0 0 0 0 0 0 -4.6940 2.4793 -2.8481 N 0 0 0 0 0 0 -5.3794 1.6107 -3.7968 C 0 0 0 0 0 0 -5.3669 0.1497 -3.3206 C 0 0 0 0 0 0 -6.0894 -0.7925 -4.2932 C 0 0 0 0 0 0 -6.0424 -2.2349 -3.8272 C 0 0 0 0 0 0 -5.0773 -3.1209 -4.3506 C 0 0 0 0 0 0 -5.0345 -4.4588 -3.9122 C 0 0 0 0 0 0 -5.9546 -4.9148 -2.9482 C 0 0 0 0 0 0 -6.9172 -4.0317 -2.4220 C 0 0 0 0 0 0 -6.9610 -2.6940 -2.8603 C 0 0 0 0 0 0 -2.7810 4.9075 -2.5554 N 0 0 0 0 0 0 1.3982 -0.4161 -2.3999 H 0 0 0 0 0 0 2.8758 0.0282 -3.2456 H 0 0 0 0 0 0 2.8811 -0.0432 -1.4876 H 0 0 0 0 0 0 0.9433 0.1845 -0.1596 H 0 0 0 0 0 0 -0.4090 1.1636 1.6414 H 0 0 0 0 0 0 -0.9987 3.5649 1.6126 H 0 0 0 0 0 0 1.1394 4.0344 -2.1049 H 0 0 0 0 0 0 0.5208 6.0750 -0.4836 H 0 0 0 0 0 0 -3.1299 5.3705 4.8887 H 0 0 0 0 0 0 -4.7303 4.3695 6.4962 H 0 0 0 0 0 0 -6.5829 2.9230 5.6640 H 0 0 0 0 0 0 -6.8154 2.4932 3.2325 H 0 0 0 0 0 0 -3.7035 2.6439 -2.9661 H 0 0 0 0 0 0 -6.4058 1.9525 -3.9469 H 0 0 0 0 0 0 -4.8809 1.6946 -4.7627 H 0 0 0 0 0 0 -4.3370 -0.1853 -3.1902 H 0 0 0 0 0 0 -5.8395 0.0821 -2.3391 H 0 0 0 0 0 0 -7.1322 -0.4907 -4.4010 H 0 0 0 0 0 0 -5.6456 -0.7205 -5.2869 H 0 0 0 0 0 0 -4.3661 -2.7789 -5.0885 H 0 0 0 0 0 0 -4.2952 -5.1357 -4.3150 H 0 0 0 0 0 0 -5.9215 -5.9407 -2.6115 H 0 0 0 0 0 0 -7.6221 -4.3793 -1.6807 H 0 0 0 0 0 0 -7.6996 -2.0202 -2.4494 H 0 0 0 0 0 0 -2.0921 5.6462 -2.6192 H 0 0 0 0 0 0 -3.3851 4.8546 -3.3637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 15 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 24 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 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 2 0 0 0 24 26 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03889334 > 72.6012 > 7.24257e-05 > 1 $$$$ ZINC03889382 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.6768 5.6594 5.5372 C 0 0 0 0 0 0 -0.4750 4.6695 5.7553 C 0 0 0 0 0 0 -1.7453 5.3517 6.0102 N 0 0 0 0 0 0 -2.1650 5.4308 7.3391 C 0 0 0 0 0 0 -3.3116 5.9824 7.7973 C 0 0 0 0 0 0 -4.2276 6.5672 6.7808 C 0 0 0 0 0 0 -5.2874 7.1451 7.0413 O 0 0 0 0 0 0 -3.7814 6.4601 5.3563 C 0 0 0 0 0 0 -2.5373 5.8580 5.0260 C 0 0 0 0 0 0 -2.1553 5.7967 3.6633 C 0 0 0 0 0 0 -2.9832 6.3099 2.6431 C 0 0 0 0 0 0 -4.2207 6.8847 2.9869 C 0 0 0 0 0 0 -4.6138 6.9662 4.3318 C 0 0 0 0 0 0 -5.0327 7.3556 2.0085 F 0 0 0 0 0 0 -2.6513 6.2473 1.3346 N 0 0 0 0 0 0 -1.3963 6.7296 0.9101 N 0 0 0 0 0 0 -0.1847 6.0357 0.8460 C 0 0 0 0 0 0 0.7360 6.8160 0.3855 N 0 0 0 0 0 0 0.1443 8.0300 0.0906 C 0 0 0 0 0 0 0.8433 9.0803 -0.3956 C 0 0 0 0 0 0 0.3857 10.4125 -0.8307 C 0 0 0 0 0 0 -0.7832 10.6072 -1.5973 C 0 0 0 0 0 0 -1.1826 11.9003 -1.9870 C 0 0 0 0 0 0 -0.4110 13.0302 -1.6214 C 0 0 0 0 0 0 0.7613 12.8314 -0.8674 C 0 0 0 0 0 0 1.1562 11.5380 -0.4752 C 0 0 0 0 0 0 -0.7262 14.3283 -1.9587 O 0 0 0 0 0 0 -1.9608 14.5631 -2.6193 C 0 0 0 0 0 0 -1.2631 7.9664 0.4250 C 0 0 0 0 0 0 -2.1717 8.7890 0.3102 O 0 0 0 0 0 0 0.0779 4.6250 1.2721 C 0 0 0 0 0 0 1.3214 4.2978 1.8582 C 0 0 0 0 0 0 1.5784 2.9830 2.2939 C 0 0 0 0 0 0 0.5969 1.9855 2.1384 C 0 0 0 0 0 0 -0.6386 2.3009 1.5412 C 0 0 0 0 0 0 -0.8963 3.6154 1.1048 C 0 0 0 0 0 0 -3.6284 5.9167 9.3399 C 0 0 0 0 0 0 -4.8242 5.8190 9.6910 O 0 0 0 0 0 0 1.6130 5.1305 5.3614 H 0 0 0 0 0 0 0.4967 6.3133 4.6848 H 0 0 0 0 0 0 0.8098 6.2908 6.4165 H 0 0 0 0 0 0 -0.2288 4.0204 6.5969 H 0 0 0 0 0 0 -0.5709 3.9934 4.9055 H 0 0 0 0 0 0 -1.4823 4.9887 8.0526 H 0 0 0 0 0 0 -1.2205 5.3447 3.3938 H 0 0 0 0 0 0 -5.5639 7.4177 4.5777 H 0 0 0 0 0 0 -3.3981 6.7038 0.8175 H 0 0 0 0 0 0 1.8981 8.9121 -0.5557 H 0 0 0 0 0 0 -1.3860 9.7631 -1.8972 H 0 0 0 0 0 0 -2.0877 11.9949 -2.5660 H 0 0 0 0 0 0 1.3595 13.6835 -0.5808 H 0 0 0 0 0 0 2.0548 11.4146 0.1115 H 0 0 0 0 0 0 -2.0906 15.6348 -2.7690 H 0 0 0 0 0 0 -1.9835 14.0880 -3.6008 H 0 0 0 0 0 0 -2.8048 14.2086 -2.0257 H 0 0 0 0 0 0 2.0765 5.0607 1.9879 H 0 0 0 0 0 0 2.5269 2.7418 2.7517 H 0 0 0 0 0 0 0.7912 0.9780 2.4778 H 0 0 0 0 0 0 -1.3925 1.5360 1.4223 H 0 0 0 0 0 0 -1.8495 3.8449 0.6511 H 0 0 0 0 0 0 -2.6301 5.8556 10.0971 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 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 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 29 30 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03889382 > 70.2571 > 5.11706e-05 > 1 $$$$ ZINC03889534 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.6898 2.5039 1.7786 C 0 0 0 0 0 0 1.1265 1.3776 2.4988 C 0 0 0 0 0 0 2.2526 0.6543 2.0656 C 0 0 0 0 0 0 2.9556 1.0433 0.9045 C 0 0 0 0 0 0 2.5112 2.1810 0.1846 C 0 0 0 0 0 0 1.3838 2.9049 0.6217 C 0 0 0 0 0 0 4.0855 0.2582 0.5442 N 0 0 0 0 0 0 4.9061 0.3285 -0.5180 C 0 0 0 0 0 0 4.7643 1.1173 -1.4538 O 0 0 0 0 0 0 6.0000 -0.7087 -0.5185 C 0 0 0 0 0 0 6.5203 -1.3115 -1.7202 C 0 0 0 0 0 0 7.4998 -2.2379 -1.4670 C 0 0 0 0 0 0 7.8281 -2.3917 0.2269 S 0 0 0 0 0 0 6.6363 -1.1664 0.6254 C 0 0 0 0 0 0 6.3989 -0.8296 1.9399 N 0 0 0 0 0 0 7.3672 -0.5829 2.7235 C 0 0 0 0 0 0 7.2154 -0.2186 4.1208 C 0 0 0 0 0 0 8.0742 0.1163 5.1313 C 0 0 0 0 0 0 7.2648 0.3744 6.2740 C 0 0 0 0 0 0 5.9685 0.1747 5.8860 C 0 0 0 0 0 0 5.9320 -0.1856 4.5747 O 0 0 0 0 0 0 4.6971 0.2782 6.5871 C 0 0 0 0 0 0 4.6164 0.8288 7.8861 C 0 0 0 0 0 0 3.3744 0.9273 8.5439 C 0 0 0 0 0 0 2.2000 0.4751 7.9109 C 0 0 0 0 0 0 2.2539 -0.0815 6.6159 C 0 0 0 0 0 0 3.5052 -0.1721 5.9669 C 0 0 0 0 0 0 0.9980 -0.5693 5.9376 C 0 0 0 0 0 0 1.0892 -1.0976 4.8053 O 0 0 0 0 0 0 8.2081 -3.0648 -2.4874 C 0 0 0 0 0 0 7.4343 -3.1026 -3.8145 C 0 0 0 0 0 0 6.9485 -1.6963 -4.2101 C 0 0 0 0 0 0 6.0497 -1.0502 -3.1332 C 0 0 0 0 0 0 -0.1759 3.0522 2.1199 H 0 0 0 0 0 0 0.6024 1.0529 3.3896 H 0 0 0 0 0 0 2.5526 -0.2071 2.6486 H 0 0 0 0 0 0 3.0163 2.5249 -0.7034 H 0 0 0 0 0 0 1.0517 3.7697 0.0678 H 0 0 0 0 0 0 4.3616 -0.4453 1.2175 H 0 0 0 0 0 0 8.3999 -0.6220 2.3649 H 0 0 0 0 0 0 9.1495 0.1716 5.0555 H 0 0 0 0 0 0 7.5809 0.6667 7.2631 H 0 0 0 0 0 0 5.5024 1.1853 8.3886 H 0 0 0 0 0 0 3.3143 1.3506 9.5348 H 0 0 0 0 0 0 1.2435 0.5474 8.4081 H 0 0 0 0 0 0 3.5245 -0.6009 4.9745 H 0 0 0 0 0 0 9.2002 -2.6444 -2.6541 H 0 0 0 0 0 0 8.3588 -4.0781 -2.1137 H 0 0 0 0 0 0 8.0514 -3.5379 -4.6008 H 0 0 0 0 0 0 6.5656 -3.7532 -3.7042 H 0 0 0 0 0 0 7.8251 -1.0636 -4.3551 H 0 0 0 0 0 0 6.4272 -1.7186 -5.1673 H 0 0 0 0 0 0 5.9939 0.0194 -3.3347 H 0 0 0 0 0 0 5.0330 -1.4293 -3.2427 H 0 0 0 0 0 0 -0.0998 -0.4255 6.5226 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 14 2 0 0 0 10 11 1 0 0 0 11 33 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 14 15 1 0 0 0 15 16 2 0 0 0 16 17 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 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 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 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03889534 > 34.4513 > 0.000138342 > 1 $$$$ ZINC03889677 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -9.6662 -9.5491 -3.9979 C 0 0 0 0 0 0 -9.3448 -8.5031 -4.9026 O 0 0 0 0 0 0 -8.6325 -7.4256 -4.4239 C 0 0 0 0 0 0 -8.3306 -6.4017 -5.3414 C 0 0 0 0 0 0 -7.6065 -5.2639 -4.9386 C 0 0 0 0 0 0 -7.1669 -5.1230 -3.6088 C 0 0 0 0 0 0 -7.4677 -6.1503 -2.6814 C 0 0 0 0 0 0 -8.1927 -7.2892 -3.0846 C 0 0 0 0 0 0 -6.4650 -3.9779 -3.3023 O 0 0 0 0 0 0 -6.0069 -3.8039 -1.9696 C 0 0 0 0 0 0 -5.2627 -2.4674 -1.8828 C 0 0 0 0 0 0 -4.7220 -2.1861 -0.4735 C 0 0 0 0 0 0 -4.0210 -0.9178 -0.4149 N 0 0 0 0 0 0 -2.6598 -0.7578 -0.6481 C 0 0 0 0 0 0 -2.3256 0.5610 -0.4978 C 0 0 0 0 0 0 -3.5234 1.2730 -0.1681 C 0 0 0 0 0 0 -4.5843 0.3199 -0.1222 C 0 0 0 0 0 0 -5.9067 0.7043 0.1736 C 0 0 0 0 0 0 -6.1990 2.0560 0.4340 C 0 0 0 0 0 0 -5.1681 3.0143 0.3975 C 0 0 0 0 0 0 -3.8459 2.6247 0.0995 C 0 0 0 0 0 0 -1.0036 1.1995 -0.6598 C 0 0 0 0 0 0 0.2661 0.8150 -0.3350 C 0 0 0 0 0 0 0.5935 -0.3892 0.4414 C 0 0 0 0 0 0 -0.2309 -1.2481 0.9415 N 0 0 0 0 0 0 1.9628 -0.5683 0.6469 N 0 0 0 0 0 0 2.9330 0.3069 0.1808 C 0 0 0 0 0 0 2.6903 1.3844 -0.4921 N 0 0 0 0 0 0 1.3641 1.7191 -0.7882 C 0 0 0 0 0 0 1.1481 2.7540 -1.4199 O 0 0 0 0 0 0 4.5359 -0.3298 0.6812 S 0 0 0 0 0 0 3.6844 -1.6848 1.4504 C 0 0 0 0 0 0 2.4059 -1.6340 1.3298 N 0 0 0 0 0 0 4.3308 -2.7997 2.1764 C 0 0 0 0 0 0 5.7331 -2.8313 2.3118 C 0 0 0 0 0 0 6.3075 -3.9092 3.0091 C 0 0 0 0 0 0 5.4628 -4.9021 3.5374 C 0 0 0 0 0 0 4.1219 -4.8729 3.4084 N 0 0 0 0 0 0 3.5647 -3.8419 2.7415 C 0 0 0 0 0 0 -10.2278 -10.3203 -4.5249 H 0 0 0 0 0 0 -8.7673 -10.0154 -3.5921 H 0 0 0 0 0 0 -10.2897 -9.1897 -3.1782 H 0 0 0 0 0 0 -8.6592 -6.4910 -6.3663 H 0 0 0 0 0 0 -7.3849 -4.4888 -5.6573 H 0 0 0 0 0 0 -7.1537 -6.0901 -1.6512 H 0 0 0 0 0 0 -8.3986 -8.0459 -2.3438 H 0 0 0 0 0 0 -5.3362 -4.6186 -1.6917 H 0 0 0 0 0 0 -6.8507 -3.8019 -1.2776 H 0 0 0 0 0 0 -5.9331 -1.6622 -2.1859 H 0 0 0 0 0 0 -4.4395 -2.4670 -2.5982 H 0 0 0 0 0 0 -4.0370 -2.9759 -0.1622 H 0 0 0 0 0 0 -5.5333 -2.1727 0.2552 H 0 0 0 0 0 0 -2.0303 -1.6007 -0.8932 H 0 0 0 0 0 0 -6.6918 -0.0349 0.1970 H 0 0 0 0 0 0 -7.2118 2.3586 0.6613 H 0 0 0 0 0 0 -5.3916 4.0528 0.5986 H 0 0 0 0 0 0 -3.0608 3.3648 0.0751 H 0 0 0 0 0 0 -1.1156 2.1186 -1.2161 H 0 0 0 0 0 0 0.2970 -1.9532 1.4387 H 0 0 0 0 0 0 6.3685 -2.0609 1.9005 H 0 0 0 0 0 0 7.3776 -3.9784 3.1397 H 0 0 0 0 0 0 5.8751 -5.7417 4.0774 H 0 0 0 0 0 0 2.4871 -3.8666 2.6668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03889677 > 31.5107 > 8.8244e-05 > 1 $$$$ ZINC03889695 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.5707 -2.2812 -1.1729 C 0 0 0 0 0 0 1.2479 -2.2551 -1.7975 N 0 0 0 0 0 0 0.8469 -3.5329 -2.3839 C 0 0 0 0 0 0 0.4689 -1.1443 -1.8425 C 0 0 0 0 0 0 1.0161 0.1380 -1.6073 C 0 0 0 0 0 0 0.2076 1.2889 -1.6740 C 0 0 0 0 0 0 -1.1642 1.1783 -1.9673 C 0 0 0 0 0 0 -1.7371 -0.0958 -2.1866 C 0 0 0 0 0 0 -0.9132 -1.2383 -2.1298 C 0 0 0 0 0 0 -3.0673 -0.3077 -2.4660 O 0 0 0 0 0 0 -4.0030 0.7538 -2.2636 C 0 0 0 0 0 0 -5.3936 0.1415 -2.0738 C 0 0 0 0 0 0 -6.4096 0.8196 -2.2196 O 0 0 0 0 0 0 -5.3912 -1.1482 -1.7151 N 0 0 0 0 0 0 -6.4681 -1.9199 -1.4189 N 0 0 0 0 0 0 -6.2509 -3.0942 -0.9292 C 0 0 0 0 0 0 -4.9230 -3.6023 -0.5312 C 0 0 0 0 0 0 -4.1353 -2.8953 0.4007 C 0 0 0 0 0 0 -2.8470 -3.3483 0.7304 C 0 0 0 0 0 0 -2.3245 -4.5218 0.1351 C 0 0 0 0 0 0 -3.1203 -5.2534 -0.7771 C 0 0 0 0 0 0 -4.4216 -4.7900 -1.0996 C 0 0 0 0 0 0 -2.5593 -6.3908 -1.3194 O 0 0 0 0 0 0 -3.3017 -7.1284 -2.2772 C 0 0 0 0 0 0 -1.0589 -5.0034 0.3925 O 0 0 0 0 0 0 -0.1536 -4.1755 1.1161 C 0 0 0 0 0 0 1.2675 -4.7074 1.1251 C 0 0 0 0 0 0 2.2374 -4.0658 1.9230 C 0 0 0 0 0 0 3.5755 -4.5064 1.9059 C 0 0 0 0 0 0 3.9636 -5.5925 1.0918 C 0 0 0 0 0 0 2.9868 -6.2390 0.3029 C 0 0 0 0 0 0 1.6466 -5.8013 0.3174 C 0 0 0 0 0 0 5.3982 -6.0476 1.0609 C 0 0 0 0 0 0 5.7072 -7.0126 0.3264 O 0 0 0 0 0 0 2.5657 -1.7443 -0.2237 H 0 0 0 0 0 0 2.9049 -3.2973 -0.9547 H 0 0 0 0 0 0 3.3143 -1.8226 -1.8253 H 0 0 0 0 0 0 0.4332 -3.3869 -3.3821 H 0 0 0 0 0 0 1.6876 -4.2217 -2.4822 H 0 0 0 0 0 0 0.0919 -4.0223 -1.7688 H 0 0 0 0 0 0 2.0671 0.2576 -1.3915 H 0 0 0 0 0 0 0.6476 2.2603 -1.5049 H 0 0 0 0 0 0 -1.7523 2.0815 -2.0248 H 0 0 0 0 0 0 -1.3680 -2.2021 -2.2998 H 0 0 0 0 0 0 -3.7790 1.3280 -1.3638 H 0 0 0 0 0 0 -4.0027 1.4306 -3.1187 H 0 0 0 0 0 0 -4.4863 -1.5950 -1.6373 H 0 0 0 0 0 0 -7.1019 -3.7640 -0.8013 H 0 0 0 0 0 0 -4.5135 -1.9916 0.8583 H 0 0 0 0 0 0 -2.2732 -2.7733 1.4407 H 0 0 0 0 0 0 -5.0415 -5.3202 -1.8057 H 0 0 0 0 0 0 -4.2269 -7.5178 -1.8508 H 0 0 0 0 0 0 -3.5312 -6.5238 -3.1556 H 0 0 0 0 0 0 -2.7086 -7.9801 -2.6099 H 0 0 0 0 0 0 -0.1201 -3.1771 0.6766 H 0 0 0 0 0 0 -0.4905 -4.0801 2.1491 H 0 0 0 0 0 0 1.9650 -3.2239 2.5404 H 0 0 0 0 0 0 4.3241 -4.0130 2.5096 H 0 0 0 0 0 0 3.2847 -7.0710 -0.3194 H 0 0 0 0 0 0 0.9199 -6.3021 -0.3046 H 0 0 0 0 0 0 6.2348 -5.4396 1.7662 O 0 5 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 16 17 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 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 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03889695 > 34.0262 > 5.82367e-05 > 1 $$$$ ZINC03889696 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.8764 2.3100 2.9062 C 0 0 0 0 0 0 2.7986 2.6862 1.8371 N 0 0 0 0 0 0 4.1077 3.1366 2.3039 C 0 0 0 0 0 0 2.4662 2.6213 0.5199 C 0 0 0 0 0 0 3.2483 3.2776 -0.4591 C 0 0 0 0 0 0 2.9021 3.2103 -1.8212 C 0 0 0 0 0 0 1.7690 2.4853 -2.2312 C 0 0 0 0 0 0 0.9693 1.8181 -1.2727 C 0 0 0 0 0 0 1.3287 1.8962 0.0885 C 0 0 0 0 0 0 -0.1552 1.0828 -1.5798 O 0 0 0 0 0 0 -0.5465 0.9891 -2.9505 C 0 0 0 0 0 0 -1.8105 0.1349 -3.0750 C 0 0 0 0 0 0 -2.3148 -0.0516 -4.1815 O 0 0 0 0 0 0 -2.3039 -0.3728 -1.9359 N 0 0 0 0 0 0 -3.4108 -1.1494 -1.8499 N 0 0 0 0 0 0 -3.7495 -1.5565 -0.6788 C 0 0 0 0 0 0 -4.9300 -2.4044 -0.4494 C 0 0 0 0 0 0 -5.7630 -2.8196 -1.5102 C 0 0 0 0 0 0 -6.8850 -3.6301 -1.2581 C 0 0 0 0 0 0 -7.1946 -4.0408 0.0617 C 0 0 0 0 0 0 -6.3653 -3.6296 1.1298 C 0 0 0 0 0 0 -5.2376 -2.8131 0.8650 C 0 0 0 0 0 0 -6.7165 -4.0602 2.3928 O 0 0 0 0 0 0 -5.9121 -3.6754 3.4958 C 0 0 0 0 0 0 -8.2756 -4.8337 0.3837 O 0 0 0 0 0 0 -9.1451 -5.2664 -0.6558 C 0 0 0 0 0 0 -10.2924 -6.1251 -0.1525 C 0 0 0 0 0 0 -11.1952 -6.6847 -1.0807 C 0 0 0 0 0 0 -12.2699 -7.4808 -0.6361 C 0 0 0 0 0 0 -12.4593 -7.7288 0.7407 C 0 0 0 0 0 0 -11.5538 -7.1658 1.6667 C 0 0 0 0 0 0 -10.4772 -6.3687 1.2261 C 0 0 0 0 0 0 -13.6090 -8.5792 1.2125 C 0 0 0 0 0 0 -13.7468 -8.7775 2.4407 O 0 0 0 0 0 0 1.8148 1.2244 2.9925 H 0 0 0 0 0 0 2.1866 2.7072 3.8735 H 0 0 0 0 0 0 0.8758 2.6978 2.7100 H 0 0 0 0 0 0 4.9050 2.7088 1.6945 H 0 0 0 0 0 0 4.1782 4.2237 2.2509 H 0 0 0 0 0 0 4.3003 2.8367 3.3347 H 0 0 0 0 0 0 4.1189 3.8519 -0.1822 H 0 0 0 0 0 0 3.5091 3.7202 -2.5545 H 0 0 0 0 0 0 1.5378 2.4582 -3.2853 H 0 0 0 0 0 0 0.7112 1.3726 0.8009 H 0 0 0 0 0 0 -0.7571 1.9781 -3.3601 H 0 0 0 0 0 0 0.2416 0.5261 -3.5461 H 0 0 0 0 0 0 -1.8169 -0.1617 -1.0767 H 0 0 0 0 0 0 -3.1537 -1.2747 0.1911 H 0 0 0 0 0 0 -5.5478 -2.5193 -2.5264 H 0 0 0 0 0 0 -7.4944 -3.9243 -2.0983 H 0 0 0 0 0 0 -4.5940 -2.4897 1.6675 H 0 0 0 0 0 0 -4.8924 -4.0491 3.3951 H 0 0 0 0 0 0 -5.8935 -2.5916 3.6167 H 0 0 0 0 0 0 -6.3301 -4.1012 4.4080 H 0 0 0 0 0 0 -9.5737 -4.4023 -1.1656 H 0 0 0 0 0 0 -8.5850 -5.8503 -1.3877 H 0 0 0 0 0 0 -11.0706 -6.5078 -2.1379 H 0 0 0 0 0 0 -12.9639 -7.9118 -1.3439 H 0 0 0 0 0 0 -11.6993 -7.3556 2.7208 H 0 0 0 0 0 0 -9.7992 -5.9491 1.9543 H 0 0 0 0 0 0 -14.3895 -9.0595 0.3595 O 0 5 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 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 16 17 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 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 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03889696 > 35.7466 > 9.52212e-05 > 1 $$$$ ZINC03889715 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.1823 5.8208 -11.9615 C 0 0 0 0 0 0 -3.8418 5.1615 -11.6335 C 0 0 0 0 0 0 -4.0515 4.2276 -10.5854 O 0 0 0 0 0 0 -2.9736 3.5030 -10.1198 C 0 0 0 0 0 0 -1.6554 3.6378 -10.6230 C 0 0 0 0 0 0 -0.6056 2.8613 -10.0946 C 0 0 0 0 0 0 -0.8454 1.9392 -9.0543 C 0 0 0 0 0 0 -2.1574 1.8002 -8.5575 C 0 0 0 0 0 0 -3.2098 2.5733 -9.0823 C 0 0 0 0 0 0 -4.7995 2.3659 -8.4393 Cl 0 0 0 0 0 0 0.2529 1.1356 -8.5068 C 0 0 0 0 0 0 0.5435 0.7955 -7.1474 C 0 0 0 0 0 0 1.6553 0.0006 -7.2563 C 0 0 0 0 0 0 1.9978 -0.0938 -8.5897 N 0 0 0 0 0 0 1.1368 0.6195 -9.3458 N 0 0 0 0 0 0 3.0802 -0.7991 -9.1815 C 0 0 0 0 0 0 3.7703 -1.7988 -8.4563 C 0 0 0 0 0 0 4.8457 -2.4940 -9.0442 C 0 0 0 0 0 0 5.2418 -2.1986 -10.3622 C 0 0 0 0 0 0 4.5595 -1.2087 -11.0939 C 0 0 0 0 0 0 3.4840 -0.5135 -10.5071 C 0 0 0 0 0 0 -0.1896 1.1957 -5.9684 C 0 0 0 0 0 0 -0.1048 0.7020 -4.7104 C 0 0 0 0 0 0 0.7676 -0.3710 -4.3603 C 0 0 0 0 0 0 1.4735 -1.2330 -4.0425 N 0 0 0 0 0 0 -0.9386 1.2715 -3.6486 C 0 0 0 0 0 0 -1.7324 2.1978 -3.8099 O 0 0 0 0 0 0 -0.7855 0.7052 -2.4388 N 0 0 0 0 0 0 -1.5276 1.1268 -1.2572 C 0 0 0 0 0 0 -1.1298 0.2908 -0.0329 C 0 0 0 0 0 0 -1.8948 0.7077 1.2327 C 0 0 0 0 0 0 -1.4984 -0.0853 2.3791 N 0 0 0 0 0 0 -1.8364 -1.4080 2.6385 C 0 0 0 0 0 0 -1.2407 -1.7407 3.8340 C 0 0 0 0 0 0 -0.5390 -0.6426 4.3236 N 0 0 0 0 0 0 -0.7382 0.3012 3.4139 C 0 0 0 0 0 0 -5.9143 5.0776 -12.2780 H 0 0 0 0 0 0 -5.5857 6.3369 -11.0901 H 0 0 0 0 0 0 -5.0742 6.5499 -12.7644 H 0 0 0 0 0 0 -3.1235 5.9237 -11.3275 H 0 0 0 0 0 0 -3.4536 4.6588 -12.5207 H 0 0 0 0 0 0 -1.4206 4.3291 -11.4172 H 0 0 0 0 0 0 0.3945 2.9707 -10.4902 H 0 0 0 0 0 0 -2.3696 1.0885 -7.7743 H 0 0 0 0 0 0 2.2485 -0.4917 -6.5020 H 0 0 0 0 0 0 3.4815 -2.0550 -7.4486 H 0 0 0 0 0 0 5.3654 -3.2578 -8.4839 H 0 0 0 0 0 0 6.0658 -2.7331 -10.8131 H 0 0 0 0 0 0 4.8587 -0.9814 -12.1068 H 0 0 0 0 0 0 2.9699 0.2438 -11.0812 H 0 0 0 0 0 0 -0.8872 2.0104 -6.1108 H 0 0 0 0 0 0 -0.1293 -0.0542 -2.3212 H 0 0 0 0 0 0 -2.5979 1.0283 -1.4503 H 0 0 0 0 0 0 -1.3361 2.1855 -1.0704 H 0 0 0 0 0 0 -1.3146 -0.7656 -0.2345 H 0 0 0 0 0 0 -0.0581 0.3892 0.1474 H 0 0 0 0 0 0 -1.7189 1.7611 1.4565 H 0 0 0 0 0 0 -2.9697 0.5899 1.0894 H 0 0 0 0 0 0 -2.4552 -1.9936 1.9748 H 0 0 0 0 0 0 -1.2634 -2.6759 4.3755 H 0 0 0 0 0 0 -0.3186 1.2932 3.5024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 45 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 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 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 36 61 1 0 0 0 M END > ZINC03889715 > 28.3351 > 5.80039e-05 > 1 $$$$ ZINC03889716 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.6786 -1.0529 -14.5235 C 0 0 0 0 0 0 -2.2887 -0.5971 -13.1971 C 0 0 0 0 0 0 -1.3410 0.2236 -12.5316 O 0 0 0 0 0 0 -1.6788 0.7654 -11.3086 C 0 0 0 0 0 0 -2.9163 0.5340 -10.6573 C 0 0 0 0 0 0 -3.1862 1.1214 -9.4057 C 0 0 0 0 0 0 -2.2311 1.9480 -8.7773 C 0 0 0 0 0 0 -1.0034 2.1846 -9.4283 C 0 0 0 0 0 0 -0.7282 1.5992 -10.6781 C 0 0 0 0 0 0 0.7938 1.9160 -11.4305 Cl 0 0 0 0 0 0 -2.5130 2.5516 -7.4700 C 0 0 0 0 0 0 -1.6418 2.7317 -6.3491 C 0 0 0 0 0 0 -2.4391 3.3724 -5.4384 C 0 0 0 0 0 0 -3.6906 3.5403 -5.9925 N 0 0 0 0 0 0 -3.7320 3.0105 -7.2332 N 0 0 0 0 0 0 -4.8358 4.1514 -5.4190 C 0 0 0 0 0 0 -4.6986 5.0625 -4.3463 C 0 0 0 0 0 0 -5.8358 5.6661 -3.7735 C 0 0 0 0 0 0 -7.1192 5.3658 -4.2681 C 0 0 0 0 0 0 -7.2651 4.4640 -5.3392 C 0 0 0 0 0 0 -6.1286 3.8609 -5.9130 C 0 0 0 0 0 0 -0.2575 2.3261 -6.2438 C 0 0 0 0 0 0 0.7917 2.8016 -5.5276 C 0 0 0 0 0 0 2.0303 2.0963 -5.6128 C 0 0 0 0 0 0 3.0393 1.5296 -5.6282 N 0 0 0 0 0 0 0.7757 4.0006 -4.6807 C 0 0 0 0 0 0 -0.0833 4.8801 -4.7006 O 0 0 0 0 0 0 1.8231 4.1049 -3.8437 N 0 0 0 0 0 0 2.0204 5.2270 -2.9345 C 0 0 0 0 0 0 3.2994 5.0430 -2.1061 C 0 0 0 0 0 0 3.5413 6.2115 -1.1382 C 0 0 0 0 0 0 4.7521 6.0211 -0.3648 N 0 0 0 0 0 0 4.9400 5.1370 0.6908 C 0 0 0 0 0 0 6.2373 5.3038 1.1195 C 0 0 0 0 0 0 6.8582 6.2817 0.3476 N 0 0 0 0 0 0 5.9205 6.6631 -0.5085 C 0 0 0 0 0 0 -1.4330 -0.1974 -15.1532 H 0 0 0 0 0 0 -0.7617 -1.6186 -14.3564 H 0 0 0 0 0 0 -2.3707 -1.6889 -15.0752 H 0 0 0 0 0 0 -2.5336 -1.4684 -12.5878 H 0 0 0 0 0 0 -3.2079 -0.0411 -13.3883 H 0 0 0 0 0 0 -3.6788 -0.0903 -11.0960 H 0 0 0 0 0 0 -4.1353 0.9392 -8.9212 H 0 0 0 0 0 0 -0.2658 2.8307 -8.9773 H 0 0 0 0 0 0 -2.2269 3.7091 -4.4357 H 0 0 0 0 0 0 -3.7230 5.3195 -3.9621 H 0 0 0 0 0 0 -5.7224 6.3646 -2.9571 H 0 0 0 0 0 0 -7.9910 5.8305 -3.8301 H 0 0 0 0 0 0 -8.2481 4.2349 -5.7243 H 0 0 0 0 0 0 -6.2523 3.1710 -6.7354 H 0 0 0 0 0 0 -0.0118 1.4474 -6.8244 H 0 0 0 0 0 0 2.5337 3.3859 -3.8440 H 0 0 0 0 0 0 1.1538 5.3150 -2.2761 H 0 0 0 0 0 0 2.0745 6.1520 -3.5124 H 0 0 0 0 0 0 3.2390 4.1120 -1.5403 H 0 0 0 0 0 0 4.1587 4.9456 -2.7719 H 0 0 0 0 0 0 3.6188 7.1520 -1.6860 H 0 0 0 0 0 0 2.7056 6.3170 -0.4451 H 0 0 0 0 0 0 4.1623 4.4773 1.0459 H 0 0 0 0 0 0 6.7668 4.8019 1.9170 H 0 0 0 0 0 0 6.0898 7.4245 -1.2566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 45 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 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 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 36 61 1 0 0 0 M END > ZINC03889716 > 33.0463 > 7.79104e-05 > 1 $$$$ ZINC03889748 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.6265 -5.5473 -1.9289 C 0 0 0 0 0 0 -8.0949 -5.6235 -1.9251 C 0 0 0 0 0 0 -7.4488 -4.5256 -1.0730 C 0 0 0 0 0 0 -6.0396 -4.6844 -1.1362 O 0 0 0 0 0 0 -5.2499 -3.7884 -0.4483 C 0 0 0 0 0 0 -5.7516 -2.7255 0.3431 C 0 0 0 0 0 0 -4.8666 -1.8595 1.0126 C 0 0 0 0 0 0 -3.4762 -2.0417 0.8976 C 0 0 0 0 0 0 -2.9572 -3.0894 0.1076 C 0 0 0 0 0 0 -3.8548 -3.9566 -0.5533 C 0 0 0 0 0 0 -1.5080 -3.2793 -0.0326 C 0 0 0 0 0 0 -0.4719 -2.3018 -0.1696 C 0 0 0 0 0 0 0.6681 -3.0584 -0.2218 C 0 0 0 0 0 0 0.3147 -4.3896 -0.1421 N 0 0 0 0 0 0 -1.0251 -4.5138 -0.0382 N 0 0 0 0 0 0 1.1547 -5.5350 -0.1687 C 0 0 0 0 0 0 2.5429 -5.4149 0.0750 C 0 0 0 0 0 0 3.3747 -6.5518 0.0440 C 0 0 0 0 0 0 2.8281 -7.8198 -0.2296 C 0 0 0 0 0 0 1.4473 -7.9508 -0.4696 C 0 0 0 0 0 0 0.6151 -6.8147 -0.4382 C 0 0 0 0 0 0 -0.6198 -0.8674 -0.2149 C 0 0 0 0 0 0 0.3203 0.0873 -0.0372 C 0 0 0 0 0 0 0.0366 1.5140 -0.1288 C 0 0 0 0 0 0 -1.0739 1.9678 -0.4069 O 0 0 0 0 0 0 1.1316 2.2723 0.1231 N 0 0 0 0 0 0 2.2948 1.6131 0.3828 C 0 0 0 0 0 0 3.8262 2.2058 0.6868 S 0 0 0 0 0 0 2.0136 -0.0966 0.3593 S 0 0 0 0 0 0 1.0526 3.7526 0.0874 C 0 0 0 0 0 0 0.7811 4.3856 1.4688 C 0 0 0 0 0 0 0.6939 6.1886 1.3410 S 0 0 0 0 0 0 2.0155 6.5370 0.8059 O 0 0 0 0 0 0 -0.4234 6.3940 0.4117 O 0 0 0 0 0 0 -10.0287 -5.6541 -0.9210 H 0 0 0 0 0 0 -9.9721 -4.5937 -2.3292 H 0 0 0 0 0 0 -10.0535 -6.3402 -2.5433 H 0 0 0 0 0 0 -7.7243 -5.5494 -2.9481 H 0 0 0 0 0 0 -7.7796 -6.5993 -1.5541 H 0 0 0 0 0 0 -7.7920 -4.6080 -0.0404 H 0 0 0 0 0 0 -7.7360 -3.5440 -1.4538 H 0 0 0 0 0 0 -6.8106 -2.5522 0.4549 H 0 0 0 0 0 0 -5.2540 -1.0513 1.6160 H 0 0 0 0 0 0 -2.8088 -1.3748 1.4240 H 0 0 0 0 0 0 -3.4644 -4.7640 -1.1555 H 0 0 0 0 0 0 1.6987 -2.7636 -0.3312 H 0 0 0 0 0 0 2.9855 -4.4568 0.2991 H 0 0 0 0 0 0 4.4335 -6.4505 0.2340 H 0 0 0 0 0 0 3.4661 -8.6915 -0.2521 H 0 0 0 0 0 0 1.0226 -8.9221 -0.6772 H 0 0 0 0 0 0 -0.4433 -6.9287 -0.6246 H 0 0 0 0 0 0 -1.6094 -0.5024 -0.4589 H 0 0 0 0 0 0 1.9583 4.1876 -0.3377 H 0 0 0 0 0 0 0.2682 4.0769 -0.5995 H 0 0 0 0 0 0 -0.1767 4.0913 1.8876 H 0 0 0 0 0 0 1.5726 4.2007 2.1889 H 0 0 0 0 0 0 0.4453 6.5890 2.7310 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 45 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 29 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 26 30 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03889748 > -13.0902 > 7.3502e-05 > 1 $$$$ ZINC03889770 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.6572 1.3991 8.1081 C 0 0 0 0 0 0 0.6250 0.8737 8.5722 N 0 0 0 0 0 0 1.5016 1.8750 9.1748 C 0 0 0 0 0 0 0.9730 -0.4327 8.4442 C 0 0 0 0 0 0 -0.0007 -1.4213 8.1698 C 0 0 0 0 0 0 0.3622 -2.7742 8.0275 C 0 0 0 0 0 0 1.7105 -3.1758 8.1411 C 0 0 0 0 0 0 2.6818 -2.1979 8.4370 C 0 0 0 0 0 0 2.3194 -0.8445 8.5832 C 0 0 0 0 0 0 2.1293 -4.5901 7.9738 C 0 0 0 0 0 0 1.8485 -5.3943 7.0269 N 0 0 0 0 0 0 1.0880 -4.9705 5.9408 N 0 0 0 0 0 0 1.6764 -4.2826 4.8708 C 0 0 0 0 0 0 0.7439 -3.9093 3.9287 C 0 0 0 0 0 0 -0.4769 -4.4570 4.4287 C 0 0 0 0 0 0 -0.2668 -5.1181 5.6644 C 0 0 0 0 0 0 -1.2291 -5.7272 6.4137 N 0 0 0 0 0 0 -2.4645 -5.6626 5.8607 C 0 0 0 0 0 0 -3.5473 -6.2651 6.5345 C 0 0 0 0 0 0 -4.8508 -6.2240 6.0069 C 0 0 0 0 0 0 -5.0877 -5.5717 4.7854 C 0 0 0 0 0 0 -4.0195 -4.9649 4.1000 C 0 0 0 0 0 0 -2.7064 -4.9965 4.6135 C 0 0 0 0 0 0 -1.7129 -4.3924 3.9117 N 0 0 0 0 0 0 0.8944 -3.1325 2.6751 C 0 0 0 0 0 0 0.2501 -3.3770 1.6565 O 0 0 0 0 0 0 1.7575 -2.1093 2.7345 N 0 0 0 0 0 0 2.0183 -1.1603 1.6596 C 0 0 0 0 0 0 1.0416 0.0247 1.7182 C 0 0 0 0 0 0 1.2849 1.0447 0.5976 C 0 0 0 0 0 0 0.3310 2.2203 0.6836 C 0 0 0 0 0 0 -0.9631 2.1208 0.1313 C 0 0 0 0 0 0 -1.8532 3.2091 0.2143 C 0 0 0 0 0 0 -1.4530 4.4001 0.8505 C 0 0 0 0 0 0 -0.1624 4.5016 1.4052 C 0 0 0 0 0 0 0.7282 3.4134 1.3230 C 0 0 0 0 0 0 3.0513 -4.0278 4.8240 N 0 0 0 0 0 0 -0.9198 0.9805 7.1353 H 0 0 0 0 0 0 -1.4500 1.1510 8.8149 H 0 0 0 0 0 0 -0.6370 2.4835 7.9919 H 0 0 0 0 0 0 2.2753 2.1793 8.4688 H 0 0 0 0 0 0 0.9531 2.7675 9.4786 H 0 0 0 0 0 0 1.9858 1.4799 10.0689 H 0 0 0 0 0 0 -1.0442 -1.1628 8.0746 H 0 0 0 0 0 0 -0.4096 -3.5048 7.8362 H 0 0 0 0 0 0 3.7205 -2.4778 8.5346 H 0 0 0 0 0 0 3.0993 -0.1273 8.7873 H 0 0 0 0 0 0 2.7853 -4.9560 8.7679 H 0 0 0 0 0 0 -3.3696 -6.7686 7.4733 H 0 0 0 0 0 0 -5.6652 -6.6937 6.5394 H 0 0 0 0 0 0 -6.0851 -5.5358 4.3714 H 0 0 0 0 0 0 -4.2043 -4.4652 3.1603 H 0 0 0 0 0 0 2.2363 -1.9885 3.6165 H 0 0 0 0 0 0 1.9517 -1.6603 0.6909 H 0 0 0 0 0 0 3.0447 -0.8055 1.7552 H 0 0 0 0 0 0 1.1255 0.5228 2.6851 H 0 0 0 0 0 0 0.0166 -0.3440 1.6499 H 0 0 0 0 0 0 1.1686 0.5658 -0.3758 H 0 0 0 0 0 0 2.3114 1.4111 0.6379 H 0 0 0 0 0 0 -1.2782 1.2079 -0.3541 H 0 0 0 0 0 0 -2.8439 3.1287 -0.2091 H 0 0 0 0 0 0 -2.1364 5.2344 0.9143 H 0 0 0 0 0 0 0.1441 5.4143 1.8952 H 0 0 0 0 0 0 1.7151 3.4986 1.7541 H 0 0 0 0 0 0 3.5280 -3.8661 3.9477 H 0 0 0 0 0 0 3.6082 -4.5437 5.4931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 41 1 0 0 0 3 42 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 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 25 1 0 0 0 15 24 2 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 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 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 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 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 M END > ZINC03889770 > 72.4729 > 9.91506e-05 > 1 $$$$ ZINC03889867 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.8720 7.7560 2.3568 C 0 0 0 0 0 0 3.0777 6.4902 1.7502 O 0 0 0 0 0 0 2.0127 5.6149 1.6743 C 0 0 0 0 0 0 0.7658 5.8516 2.3008 C 0 0 0 0 0 0 -0.2746 4.9139 2.1954 C 0 0 0 0 0 0 -0.0966 3.7275 1.4574 C 0 0 0 0 0 0 1.1397 3.4890 0.8105 C 0 0 0 0 0 0 2.2087 4.4211 0.9412 C 0 0 0 0 0 0 3.4507 4.2601 0.3610 O 0 0 0 0 0 0 3.9881 2.9476 0.2844 C 0 0 0 0 0 0 1.2741 2.3491 0.0566 O 0 0 0 0 0 0 0.8818 2.5109 -1.3033 C 0 0 0 0 0 0 -1.1837 2.7469 1.3038 C 0 0 0 0 0 0 -2.4889 2.9952 1.0715 C 0 0 0 0 0 0 -3.4453 1.9281 0.8359 C 0 0 0 0 0 0 -3.2469 0.7323 1.0603 O 0 0 0 0 0 0 -4.5671 2.3814 0.2451 N 0 0 0 0 0 0 -4.8300 3.7446 0.4001 C 0 0 0 0 0 0 -5.9917 4.3247 0.3213 N 0 0 0 0 0 0 -7.1847 3.6004 0.2225 C 0 0 0 0 0 0 -8.0674 3.8931 -0.8377 C 0 0 0 0 0 0 -9.2826 3.1937 -0.9694 C 0 0 0 0 0 0 -9.6323 2.2047 -0.0306 C 0 0 0 0 0 0 -8.7689 1.9225 1.0449 C 0 0 0 0 0 0 -7.5540 2.6222 1.1767 C 0 0 0 0 0 0 -3.2684 4.5478 0.7882 S 0 0 0 0 0 0 -5.0603 1.6759 -0.9578 C 0 0 0 0 0 0 -3.9681 1.5058 -2.0081 C 0 0 0 0 0 0 -3.5659 2.6219 -2.7718 C 0 0 0 0 0 0 -2.4635 2.5244 -3.6419 C 0 0 0 0 0 0 -1.7501 1.3128 -3.7631 C 0 0 0 0 0 0 -2.1801 0.1882 -3.0249 C 0 0 0 0 0 0 -3.2833 0.2807 -2.1523 C 0 0 0 0 0 0 -0.5339 1.2316 -4.6456 C 0 0 0 0 0 0 0.0731 0.1414 -4.7357 O 0 0 0 0 0 0 2.6453 7.6558 3.4188 H 0 0 0 0 0 0 3.7835 8.3470 2.2691 H 0 0 0 0 0 0 2.0716 8.3097 1.8641 H 0 0 0 0 0 0 0.5834 6.7445 2.8770 H 0 0 0 0 0 0 -1.2110 5.1087 2.6952 H 0 0 0 0 0 0 3.7056 2.3324 1.1400 H 0 0 0 0 0 0 3.6814 2.4494 -0.6352 H 0 0 0 0 0 0 5.0759 3.0090 0.2696 H 0 0 0 0 0 0 -0.1746 2.7680 -1.3912 H 0 0 0 0 0 0 1.4678 3.2868 -1.7978 H 0 0 0 0 0 0 1.0391 1.5789 -1.8470 H 0 0 0 0 0 0 -0.8695 1.7130 1.3729 H 0 0 0 0 0 0 -7.8069 4.6507 -1.5631 H 0 0 0 0 0 0 -9.9447 3.4170 -1.7930 H 0 0 0 0 0 0 -10.5634 1.6665 -0.1333 H 0 0 0 0 0 0 -9.0377 1.1690 1.7707 H 0 0 0 0 0 0 -6.9063 2.3980 2.0119 H 0 0 0 0 0 0 -5.4392 0.6969 -0.6611 H 0 0 0 0 0 0 -5.8912 2.1803 -1.4468 H 0 0 0 0 0 0 -4.0754 3.5685 -2.6737 H 0 0 0 0 0 0 -2.1353 3.3829 -4.2108 H 0 0 0 0 0 0 -1.6308 -0.7382 -3.1169 H 0 0 0 0 0 0 -3.5629 -0.5783 -1.5604 H 0 0 0 0 0 0 -0.1561 2.2666 -5.2393 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 26 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 27 1 0 0 0 18 19 2 0 0 0 18 26 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 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 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03889867 > 37.6247 > 5.56957e-05 > 1 $$$$ ZINC03889869 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.8831 1.8017 -6.1821 C 0 0 0 0 0 0 -6.3273 3.0181 -6.6569 O 0 0 0 0 0 0 -5.6980 3.8489 -5.7522 C 0 0 0 0 0 0 -5.5919 3.5697 -4.3697 C 0 0 0 0 0 0 -4.9133 4.4554 -3.5144 C 0 0 0 0 0 0 -4.3391 5.6452 -4.0104 C 0 0 0 0 0 0 -4.4628 5.9468 -5.3870 C 0 0 0 0 0 0 -5.1225 5.0366 -6.2553 C 0 0 0 0 0 0 -5.2012 5.2773 -7.6031 O 0 0 0 0 0 0 -4.0159 4.9204 -8.2954 C 0 0 0 0 0 0 -3.8961 7.1152 -5.8453 O 0 0 0 0 0 0 -4.7414 7.9588 -6.6150 C 0 0 0 0 0 0 -3.6015 6.5795 -3.1361 C 0 0 0 0 0 0 -2.8240 6.2975 -2.0672 C 0 0 0 0 0 0 -2.1887 7.3376 -1.2708 C 0 0 0 0 0 0 -2.3395 8.5459 -1.4647 O 0 0 0 0 0 0 -1.4351 6.8413 -0.2684 N 0 0 0 0 0 0 -1.3961 5.4571 -0.1123 C 0 0 0 0 0 0 -0.7670 4.8942 0.8714 N 0 0 0 0 0 0 -0.7722 3.5024 0.9003 C 0 0 0 0 0 0 0.2291 2.7765 0.2197 C 0 0 0 0 0 0 0.2300 1.3688 0.2526 C 0 0 0 0 0 0 -0.7637 0.6796 0.9744 C 0 0 0 0 0 0 -1.7547 1.4000 1.6691 C 0 0 0 0 0 0 -1.7562 2.8082 1.6366 C 0 0 0 0 0 0 -2.3525 4.7178 -1.4538 S 0 0 0 0 0 0 -0.5300 7.6966 0.5212 C 0 0 0 0 0 0 0.8073 7.9091 -0.1697 C 0 0 0 0 0 0 1.8852 7.0426 0.1088 C 0 0 0 0 0 0 3.1170 7.2082 -0.5546 C 0 0 0 0 0 0 3.2894 8.2382 -1.5046 C 0 0 0 0 0 0 2.2075 9.1044 -1.7768 C 0 0 0 0 0 0 0.9729 8.9425 -1.1157 C 0 0 0 0 0 0 4.6046 8.4058 -2.2186 C 0 0 0 0 0 0 4.7242 9.3330 -3.0510 O 0 0 0 0 0 0 -6.1192 1.1590 -5.7425 H 0 0 0 0 0 0 -7.6711 1.9827 -5.4500 H 0 0 0 0 0 0 -7.3277 1.2607 -7.0172 H 0 0 0 0 0 0 -6.0166 2.6772 -3.9380 H 0 0 0 0 0 0 -4.8593 4.2175 -2.4637 H 0 0 0 0 0 0 -3.1580 5.4973 -7.9468 H 0 0 0 0 0 0 -3.7945 3.8591 -8.1733 H 0 0 0 0 0 0 -4.1411 5.1170 -9.3599 H 0 0 0 0 0 0 -4.6492 7.7431 -7.6791 H 0 0 0 0 0 0 -5.7902 7.8723 -6.3258 H 0 0 0 0 0 0 -4.4420 8.9961 -6.4660 H 0 0 0 0 0 0 -3.7516 7.6241 -3.3767 H 0 0 0 0 0 0 1.0007 3.2994 -0.3294 H 0 0 0 0 0 0 0.9987 0.8212 -0.2731 H 0 0 0 0 0 0 -0.7591 -0.4003 1.0016 H 0 0 0 0 0 0 -2.5108 0.8733 2.2322 H 0 0 0 0 0 0 -2.5135 3.3552 2.1791 H 0 0 0 0 0 0 -0.9896 8.6725 0.6865 H 0 0 0 0 0 0 -0.3629 7.3065 1.5260 H 0 0 0 0 0 0 1.7752 6.2416 0.8248 H 0 0 0 0 0 0 3.9452 6.5454 -0.3472 H 0 0 0 0 0 0 2.3397 9.8913 -2.5058 H 0 0 0 0 0 0 0.1560 9.6096 -1.3490 H 0 0 0 0 0 0 5.5350 7.6093 -1.9585 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 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 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 26 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 27 1 0 0 0 18 19 2 0 0 0 18 26 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 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 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03889869 > 30.5318 > 9.736e-05 > 1 $$$$ ZINC03889900 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -4.9854 -6.1116 -4.5049 C 0 0 0 0 0 0 -6.4909 -6.0770 -4.3247 C 0 0 0 0 0 0 -7.2511 -7.2352 -4.5873 C 0 0 0 0 0 0 -8.6505 -7.2120 -4.4397 C 0 0 0 0 0 0 -9.2965 -6.0285 -4.0366 C 0 0 0 0 0 0 -8.5449 -4.8653 -3.7717 C 0 0 0 0 0 0 -7.1371 -4.8933 -3.8995 C 0 0 0 0 0 0 -6.4027 -3.7674 -3.6327 O 0 0 0 0 0 0 -5.9807 -3.6780 -2.2812 C 0 0 0 0 0 0 -5.2217 -2.3611 -2.0927 C 0 0 0 0 0 0 -4.7192 -2.1737 -0.6543 C 0 0 0 0 0 0 -4.0116 -0.9175 -0.4970 N 0 0 0 0 0 0 -2.6429 -0.7551 -0.6779 C 0 0 0 0 0 0 -2.3053 0.5498 -0.4387 C 0 0 0 0 0 0 -3.5083 1.2504 -0.1038 C 0 0 0 0 0 0 -4.5759 0.3049 -0.1475 C 0 0 0 0 0 0 -5.9045 0.6813 0.1306 C 0 0 0 0 0 0 -6.1964 2.0174 0.4626 C 0 0 0 0 0 0 -5.1590 2.9679 0.5148 C 0 0 0 0 0 0 -3.8306 2.5863 0.2343 C 0 0 0 0 0 0 -0.9749 1.1862 -0.5213 C 0 0 0 0 0 0 0.2816 0.7733 -0.1808 C 0 0 0 0 0 0 0.5774 -0.4775 0.5321 C 0 0 0 0 0 0 -0.2673 -1.3593 0.9521 N 0 0 0 0 0 0 1.9383 -0.6780 0.7709 N 0 0 0 0 0 0 2.9277 0.2169 0.3901 C 0 0 0 0 0 0 2.7126 1.3340 -0.2250 N 0 0 0 0 0 0 1.3986 1.6948 -0.5439 C 0 0 0 0 0 0 1.2087 2.7665 -1.1201 O 0 0 0 0 0 0 4.5099 -0.4593 0.9041 S 0 0 0 0 0 0 3.6270 -1.8521 1.5621 C 0 0 0 0 0 0 2.3535 -1.7857 1.4026 N 0 0 0 0 0 0 4.2437 -3.0130 2.2404 C 0 0 0 0 0 0 5.6393 -3.0565 2.4301 C 0 0 0 0 0 0 6.1854 -4.1784 3.0791 C 0 0 0 0 0 0 5.3202 -5.2012 3.5078 C 0 0 0 0 0 0 3.9857 -5.1606 3.3268 N 0 0 0 0 0 0 3.4555 -4.0874 2.7059 C 0 0 0 0 0 0 -9.2551 -3.5917 -3.3544 C 0 0 0 0 0 0 -4.4955 -6.3021 -3.5504 H 0 0 0 0 0 0 -4.6917 -6.8939 -5.2048 H 0 0 0 0 0 0 -4.6211 -5.1611 -4.8959 H 0 0 0 0 0 0 -6.7646 -8.1452 -4.9068 H 0 0 0 0 0 0 -9.2298 -8.1008 -4.6438 H 0 0 0 0 0 0 -10.3719 -6.0170 -3.9356 H 0 0 0 0 0 0 -5.3373 -4.5224 -2.0304 H 0 0 0 0 0 0 -6.8410 -3.7141 -1.6112 H 0 0 0 0 0 0 -5.8730 -1.5299 -2.3655 H 0 0 0 0 0 0 -4.3783 -2.3300 -2.7835 H 0 0 0 0 0 0 -4.0491 -2.9878 -0.3744 H 0 0 0 0 0 0 -5.5507 -2.1990 0.0509 H 0 0 0 0 0 0 -2.0115 -1.5870 -0.9535 H 0 0 0 0 0 0 -6.6940 -0.0521 0.0863 H 0 0 0 0 0 0 -7.2137 2.3139 0.6773 H 0 0 0 0 0 0 -5.3821 3.9943 0.7712 H 0 0 0 0 0 0 -3.0406 3.3201 0.2785 H 0 0 0 0 0 0 -1.0639 2.1378 -1.0246 H 0 0 0 0 0 0 0.2401 -2.0965 1.4234 H 0 0 0 0 0 0 6.2907 -2.2627 2.0954 H 0 0 0 0 0 0 7.2493 -4.2584 3.2483 H 0 0 0 0 0 0 5.7105 -6.0748 4.0089 H 0 0 0 0 0 0 2.3819 -4.1048 2.5862 H 0 0 0 0 0 0 -8.7724 -2.7188 -3.7951 H 0 0 0 0 0 0 -10.2954 -3.5967 -3.6796 H 0 0 0 0 0 0 -9.2340 -3.4859 -2.2701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03889900 > 29.3985 > 7.33434e-05 > 1 $$$$ ZINC03889931 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.0114 3.1925 2.0576 C 0 0 0 0 0 0 -0.6304 2.2466 0.9105 C 0 0 2 0 0 0 -0.5550 1.2369 1.3210 H 0 0 0 0 0 0 0.7259 2.6339 0.2795 C 0 0 0 0 0 0 1.3019 1.5736 -0.6822 C 0 0 0 0 0 0 2.2429 2.1696 -1.7121 C 0 0 0 0 0 0 1.8260 2.2928 -3.0549 C 0 0 0 0 0 0 2.6947 2.8392 -4.0189 C 0 0 0 0 0 0 3.9821 3.2692 -3.6426 C 0 0 0 0 0 0 4.3996 3.1515 -2.3021 C 0 0 0 0 0 0 3.5319 2.6018 -1.3378 C 0 0 0 0 0 0 -1.6654 2.3010 -0.1162 N 0 0 0 0 0 0 -2.1732 1.2546 -0.7805 C 0 0 0 0 0 0 -2.0386 0.0939 -0.3965 O 0 0 0 0 0 0 -2.7709 1.6043 -2.0836 C 0 0 0 0 0 0 -2.3311 1.0920 -3.3394 C 0 0 0 0 0 0 -2.9783 1.7543 -4.4101 C 0 0 0 0 0 0 -2.7416 1.5396 -5.7359 N 0 0 0 0 0 0 -1.7942 0.5989 -5.9682 C 0 0 0 0 0 0 -1.4570 0.2832 -7.3009 C 0 0 0 0 0 0 -0.4726 -0.6769 -7.5982 C 0 0 0 0 0 0 0.1934 -1.3386 -6.5531 C 0 0 0 0 0 0 -0.1309 -1.0374 -5.2179 C 0 0 0 0 0 0 -1.1162 -0.0796 -4.9013 C 0 0 0 0 0 0 -1.3859 0.1754 -3.5950 N 0 0 0 0 0 0 -3.8146 2.6933 -3.8120 N 0 0 0 0 0 0 -3.7031 2.5564 -2.4240 C 0 0 0 0 0 0 -4.4157 3.3735 -1.5430 N 0 0 0 0 0 0 -4.6061 3.6939 -4.3667 N 0 0 0 0 0 0 -4.0292 4.7030 -4.8879 C 0 0 0 0 0 0 -2.5874 5.0465 -4.8053 C 0 0 0 0 0 0 -1.8248 5.2238 -5.9774 C 0 0 0 0 0 0 -0.4478 5.5077 -5.8893 C 0 0 0 0 0 0 0.1752 5.6244 -4.6309 C 0 0 0 0 0 0 -0.5806 5.4674 -3.4436 C 0 0 0 0 0 0 -1.9553 5.1869 -3.5497 C 0 0 0 0 0 0 -0.0656 5.5655 -2.1696 O 0 0 0 0 0 0 1.3046 5.9111 -2.0272 C 0 0 0 0 0 0 -1.0886 4.2261 1.7181 H 0 0 0 0 0 0 -1.9697 2.9109 2.4958 H 0 0 0 0 0 0 -0.2679 3.1599 2.8546 H 0 0 0 0 0 0 0.5931 3.5723 -0.2612 H 0 0 0 0 0 0 1.4654 2.8431 1.0532 H 0 0 0 0 0 0 1.8222 0.7998 -0.1169 H 0 0 0 0 0 0 0.5117 1.0526 -1.2201 H 0 0 0 0 0 0 0.8384 1.9673 -3.3517 H 0 0 0 0 0 0 2.3696 2.9270 -5.0454 H 0 0 0 0 0 0 4.6500 3.6862 -4.3822 H 0 0 0 0 0 0 5.3880 3.4783 -2.0137 H 0 0 0 0 0 0 3.8584 2.5094 -0.3120 H 0 0 0 0 0 0 -1.8591 3.2021 -0.5290 H 0 0 0 0 0 0 -1.9657 0.7901 -8.1074 H 0 0 0 0 0 0 -0.2307 -0.9036 -8.6265 H 0 0 0 0 0 0 0.9513 -2.0773 -6.7712 H 0 0 0 0 0 0 0.3830 -1.5480 -4.4165 H 0 0 0 0 0 0 -4.5355 3.1629 -0.5617 H 0 0 0 0 0 0 -5.1603 3.9340 -1.9386 H 0 0 0 0 0 0 -4.6366 5.4116 -5.4566 H 0 0 0 0 0 0 -2.2882 5.1150 -6.9479 H 0 0 0 0 0 0 0.1358 5.6262 -6.7906 H 0 0 0 0 0 0 1.2344 5.8308 -4.6015 H 0 0 0 0 0 0 -2.5319 5.0689 -2.6439 H 0 0 0 0 0 0 1.9563 5.1655 -2.4806 H 0 0 0 0 0 0 1.5167 6.8873 -2.4648 H 0 0 0 0 0 0 1.5553 5.9615 -0.9678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03889931 > 2_R_12_4_1_3 > 71.0739 > 0.000107617 > 1 > 2_R_12_4_1_3 $$$$ ZINC03889981 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.2974 4.6697 -2.7354 C 0 0 0 0 0 0 2.2468 3.3426 -2.2356 O 0 0 0 0 0 0 1.2175 3.0102 -1.3788 C 0 0 0 0 0 0 0.0839 3.8331 -1.1644 C 0 0 0 0 0 0 -0.9319 3.4525 -0.2636 C 0 0 0 0 0 0 -0.8295 2.2160 0.3995 C 0 0 0 0 0 0 0.2851 1.3841 0.1883 C 0 0 0 0 0 0 1.3179 1.7743 -0.7000 C 0 0 0 0 0 0 2.4388 1.0107 -0.9530 O 0 0 0 0 0 0 2.5937 -0.2224 -0.2653 C 0 0 0 0 0 0 3.9242 -0.8605 -0.6776 C 0 0 0 0 0 0 4.9801 -0.2130 0.0187 O 0 0 0 0 0 0 6.2779 -0.6057 -0.2323 C 0 0 0 0 0 0 6.6232 -1.6803 -1.0906 C 0 0 0 0 0 0 7.9717 -2.0327 -1.2906 C 0 0 0 0 0 0 8.9917 -1.3195 -0.6361 C 0 0 0 0 0 0 8.6610 -0.2510 0.2166 C 0 0 0 0 0 0 7.3120 0.1091 0.4181 C 0 0 0 0 0 0 6.9836 1.2716 1.3399 C 0 0 0 0 0 0 6.5544 0.8263 2.7226 C 0 0 0 0 0 0 6.8858 1.4538 3.8615 C 0 0 0 0 0 0 -2.1351 4.2790 -0.0617 C 0 0 0 0 0 0 -2.2744 5.5738 0.3429 C 0 0 0 0 0 0 -1.1531 6.4056 0.7971 C 0 0 0 0 0 0 0.0846 6.0514 0.8966 N 0 0 0 0 0 0 -1.5284 7.7002 1.1584 N 0 0 0 0 0 0 -2.8356 8.1643 1.1107 C 0 0 0 0 0 0 -3.8535 7.4612 0.7307 N 0 0 0 0 0 0 -3.6554 6.1340 0.3319 C 0 0 0 0 0 0 -4.6310 5.4699 -0.0194 O 0 0 0 0 0 0 -2.8324 9.8730 1.6630 S 0 0 0 0 0 0 -1.0760 9.7302 1.8839 C 0 0 0 0 0 0 -0.6040 8.5737 1.5816 N 0 0 0 0 0 0 -0.1845 10.8071 2.3672 C 0 0 0 0 0 0 -0.7208 12.0667 2.7010 C 0 0 0 0 0 0 0.1611 13.0633 3.1562 C 0 0 0 0 0 0 1.5311 12.7610 3.2578 C 0 0 0 0 0 0 2.0447 11.5569 2.9388 N 0 0 0 0 0 0 1.2048 10.5967 2.5020 C 0 0 0 0 0 0 2.2817 5.4026 -1.9272 H 0 0 0 0 0 0 3.2256 4.8091 -3.2892 H 0 0 0 0 0 0 1.4721 4.8674 -3.4203 H 0 0 0 0 0 0 -0.0242 4.7771 -1.6737 H 0 0 0 0 0 0 -1.6076 1.9022 1.0797 H 0 0 0 0 0 0 0.3228 0.4489 0.7233 H 0 0 0 0 0 0 2.5667 -0.0832 0.8166 H 0 0 0 0 0 0 1.7769 -0.8898 -0.5436 H 0 0 0 0 0 0 3.9113 -1.9162 -0.4035 H 0 0 0 0 0 0 4.0555 -0.7904 -1.7586 H 0 0 0 0 0 0 5.8709 -2.2538 -1.6087 H 0 0 0 0 0 0 8.2228 -2.8529 -1.9469 H 0 0 0 0 0 0 10.0265 -1.5904 -0.7879 H 0 0 0 0 0 0 9.4473 0.2938 0.7183 H 0 0 0 0 0 0 7.8342 1.9503 1.4103 H 0 0 0 0 0 0 6.1709 1.8491 0.8968 H 0 0 0 0 0 0 5.9211 -0.0490 2.7607 H 0 0 0 0 0 0 7.5072 2.3374 3.8561 H 0 0 0 0 0 0 6.5374 1.0901 4.8171 H 0 0 0 0 0 0 -3.0230 3.7448 -0.3674 H 0 0 0 0 0 0 0.6263 6.8290 1.2495 H 0 0 0 0 0 0 -1.7755 12.2836 2.6177 H 0 0 0 0 0 0 -0.2014 14.0448 3.4245 H 0 0 0 0 0 0 2.2324 13.5058 3.6041 H 0 0 0 0 0 0 1.6676 9.6509 2.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 60 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 M END > ZINC03889981 > 30.7822 > 5.70277e-05 > 1 $$$$ ZINC03890064 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -9.3036 -7.7013 -7.2360 C 0 0 0 0 0 0 -8.5728 -6.5713 -6.7831 O 0 0 0 0 0 0 -8.2271 -6.5109 -5.4504 C 0 0 0 0 0 0 -8.5499 -7.5074 -4.4974 C 0 0 0 0 0 0 -8.1533 -7.3584 -3.1551 C 0 0 0 0 0 0 -7.4333 -6.2196 -2.7480 C 0 0 0 0 0 0 -7.1017 -5.2129 -3.6874 C 0 0 0 0 0 0 -7.5058 -5.3764 -5.0276 C 0 0 0 0 0 0 -6.4012 -4.0658 -3.3822 O 0 0 0 0 0 0 -5.9786 -3.8695 -2.0408 C 0 0 0 0 0 0 -5.2294 -2.5355 -1.9582 C 0 0 0 0 0 0 -4.7251 -2.2317 -0.5401 C 0 0 0 0 0 0 -4.0191 -0.9659 -0.4849 N 0 0 0 0 0 0 -2.6520 -0.8164 -0.6878 C 0 0 0 0 0 0 -2.3146 0.5031 -0.5505 C 0 0 0 0 0 0 -3.5162 1.2261 -0.2612 C 0 0 0 0 0 0 -4.5828 0.2791 -0.2258 C 0 0 0 0 0 0 -5.9100 0.6746 0.0317 C 0 0 0 0 0 0 -6.2013 2.0318 0.2634 C 0 0 0 0 0 0 -5.1648 2.9842 0.2367 C 0 0 0 0 0 0 -3.8379 2.5835 -0.0230 C 0 0 0 0 0 0 -0.9857 1.1324 -0.6907 C 0 0 0 0 0 0 0.2738 0.7469 -0.3297 C 0 0 0 0 0 0 0.5762 -0.4464 0.4732 C 0 0 0 0 0 0 -0.2645 -1.2928 0.9676 N 0 0 0 0 0 0 1.9393 -0.6296 0.7133 N 0 0 0 0 0 0 2.9251 0.2329 0.2563 C 0 0 0 0 0 0 2.7043 1.3009 -0.4388 N 0 0 0 0 0 0 1.3872 1.6380 -0.7710 C 0 0 0 0 0 0 1.1919 2.6640 -1.4235 O 0 0 0 0 0 0 4.5123 -0.4044 0.8038 S 0 0 0 0 0 0 3.6355 -1.7424 1.5741 C 0 0 0 0 0 0 2.3604 -1.6867 1.4230 N 0 0 0 0 0 0 4.2585 -2.8492 2.3324 C 0 0 0 0 0 0 5.6569 -2.8855 2.5018 C 0 0 0 0 0 0 6.2089 -3.9553 3.2290 C 0 0 0 0 0 0 5.3467 -4.9358 3.7521 C 0 0 0 0 0 0 4.0094 -4.9019 3.5907 N 0 0 0 0 0 0 3.4736 -3.8787 2.8949 C 0 0 0 0 0 0 -9.4992 -7.5987 -8.3033 H 0 0 0 0 0 0 -8.7403 -8.6242 -7.0916 H 0 0 0 0 0 0 -10.2669 -7.7816 -6.7307 H 0 0 0 0 0 0 -9.1004 -8.3946 -4.7700 H 0 0 0 0 0 0 -8.4029 -8.1222 -2.4335 H 0 0 0 0 0 0 -7.1477 -6.1427 -1.7103 H 0 0 0 0 0 0 -7.2563 -4.6124 -5.7490 H 0 0 0 0 0 0 -5.3205 -4.6824 -1.7299 H 0 0 0 0 0 0 -6.8409 -3.8502 -1.3723 H 0 0 0 0 0 0 -5.8869 -1.7325 -2.2937 H 0 0 0 0 0 0 -4.3874 -2.5524 -2.6512 H 0 0 0 0 0 0 -4.0528 -3.0191 -0.1967 H 0 0 0 0 0 0 -5.5555 -2.2015 0.1662 H 0 0 0 0 0 0 -2.0213 -1.6661 -0.9043 H 0 0 0 0 0 0 -6.6993 -0.0603 0.0475 H 0 0 0 0 0 0 -7.2177 2.3430 0.4611 H 0 0 0 0 0 0 -5.3876 4.0270 0.4157 H 0 0 0 0 0 0 -3.0485 3.3192 -0.0401 H 0 0 0 0 0 0 -1.0794 2.0431 -1.2642 H 0 0 0 0 0 0 0.2475 -1.9928 1.4880 H 0 0 0 0 0 0 6.3060 -2.1247 2.0939 H 0 0 0 0 0 0 7.2752 -4.0277 3.3862 H 0 0 0 0 0 0 5.7415 -5.7689 4.3148 H 0 0 0 0 0 0 2.3980 -3.8993 2.7949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03890064 > 36.0628 > 9.3727e-05 > 1 $$$$ ZINC03890100 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.2454 -2.0545 -10.4233 C 0 0 0 0 0 0 4.4965 -1.1207 -11.1635 C 0 0 0 0 0 0 3.3831 -0.4866 -10.5780 C 0 0 0 0 0 0 3.0073 -0.7778 -9.2454 C 0 0 0 0 0 0 3.7648 -1.7209 -8.5116 C 0 0 0 0 0 0 4.8782 -2.3550 -9.0982 C 0 0 0 0 0 0 1.8862 -0.1337 -8.6554 N 0 0 0 0 0 0 1.5418 -0.0486 -7.3219 C 0 0 0 0 0 0 0.3847 0.6794 -7.2160 C 0 0 0 0 0 0 0.0734 0.9946 -8.5770 C 0 0 0 0 0 0 0.9829 0.5211 -9.4143 N 0 0 0 0 0 0 -1.0675 1.7367 -9.1245 C 0 0 0 0 0 0 -2.3734 1.5194 -8.6369 C 0 0 0 0 0 0 -3.4579 2.2452 -9.1638 C 0 0 0 0 0 0 -3.2472 3.1912 -10.1850 C 0 0 0 0 0 0 -1.9435 3.4169 -10.6922 C 0 0 0 0 0 0 -0.8686 2.6825 -10.1534 C 0 0 0 0 0 0 -1.6425 4.3180 -11.6900 O 0 0 0 0 0 0 -2.7054 5.0691 -12.2667 C 0 0 0 0 0 0 -2.2356 6.0146 -13.3594 C 0 0 0 0 0 0 -0.8884 6.0283 -13.7853 C 0 0 0 0 0 0 -0.4740 6.9103 -14.8031 C 0 0 0 0 0 0 -1.4042 7.7821 -15.4017 C 0 0 0 0 0 0 -2.7485 7.7698 -14.9817 C 0 0 0 0 0 0 -3.1637 6.8887 -13.9646 C 0 0 0 0 0 0 -4.4600 6.8855 -13.5714 F 0 0 0 0 0 0 -0.3696 1.0469 -6.0394 C 0 0 0 0 0 0 -0.2299 0.6014 -4.7684 C 0 0 0 0 0 0 0.7421 -0.3734 -4.3944 C 0 0 0 0 0 0 1.5263 -1.1551 -4.0536 N 0 0 0 0 0 0 -1.1074 1.1203 -3.7159 C 0 0 0 0 0 0 -2.0186 1.9261 -3.9037 O 0 0 0 0 0 0 -0.8568 0.6477 -2.4822 N 0 0 0 0 0 0 -1.6186 1.0397 -1.3030 C 0 0 0 0 0 0 -1.0878 0.3333 -0.0479 C 0 0 0 0 0 0 -1.8693 0.7228 1.2163 C 0 0 0 0 0 0 -1.3477 0.0541 2.3915 N 0 0 0 0 0 0 -1.5013 -1.2851 2.7293 C 0 0 0 0 0 0 -0.8431 -1.4690 3.9241 C 0 0 0 0 0 0 -0.2848 -0.2623 4.3362 N 0 0 0 0 0 0 -0.6257 0.5947 3.3837 C 0 0 0 0 0 0 6.0986 -2.5419 -10.8731 H 0 0 0 0 0 0 4.7732 -0.8892 -12.1818 H 0 0 0 0 0 0 2.8178 0.2283 -11.1587 H 0 0 0 0 0 0 3.5004 -1.9798 -7.4980 H 0 0 0 0 0 0 5.4495 -3.0757 -8.5310 H 0 0 0 0 0 0 2.1649 -0.4994 -6.5662 H 0 0 0 0 0 0 -2.5488 0.7877 -7.8619 H 0 0 0 0 0 0 -4.4553 2.0744 -8.7856 H 0 0 0 0 0 0 -4.1038 3.7277 -10.5633 H 0 0 0 0 0 0 0.1284 2.8471 -10.5358 H 0 0 0 0 0 0 -3.4453 4.3951 -12.7015 H 0 0 0 0 0 0 -3.1997 5.6626 -11.4957 H 0 0 0 0 0 0 -0.1672 5.3624 -13.3336 H 0 0 0 0 0 0 0.5581 6.9162 -15.1238 H 0 0 0 0 0 0 -1.0878 8.4587 -16.1823 H 0 0 0 0 0 0 -3.4668 8.4349 -15.4376 H 0 0 0 0 0 0 -1.1400 1.7897 -6.1979 H 0 0 0 0 0 0 -0.1048 -0.0129 -2.3436 H 0 0 0 0 0 0 -2.6717 0.7955 -1.4572 H 0 0 0 0 0 0 -1.5597 2.1232 -1.1802 H 0 0 0 0 0 0 -1.1403 -0.7478 -0.1859 H 0 0 0 0 0 0 -0.0335 0.5769 0.0933 H 0 0 0 0 0 0 -1.8242 1.8012 1.3767 H 0 0 0 0 0 0 -2.9235 0.4621 1.1132 H 0 0 0 0 0 0 -2.0493 -1.9835 2.1142 H 0 0 0 0 0 0 -0.7302 -2.3674 4.5145 H 0 0 0 0 0 0 -0.3405 1.6368 3.4086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 27 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 41 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 41 68 1 0 0 0 M END > ZINC03890100 > 36.8661 > 0.000114574 > 1 $$$$ ZINC03890128 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 2.5233 -1.5762 -5.8891 C 0 0 0 0 0 0 2.1819 -1.2636 -4.4280 C 0 0 1 0 0 0 1.2835 -0.6465 -4.3843 H 0 0 0 0 0 0 1.9820 -2.5339 -3.5598 C 0 0 0 0 0 0 2.9850 -2.3219 -2.4806 C 0 0 0 0 0 0 3.2566 -3.1352 -1.3675 C 0 0 0 0 0 0 4.2675 -2.7251 -0.4661 C 0 0 0 0 0 0 4.9864 -1.5276 -0.7195 C 0 0 0 0 0 0 4.6929 -0.7277 -1.8469 C 0 0 0 0 0 0 3.6775 -1.1497 -2.7197 C 0 0 0 0 0 0 3.2616 -0.5080 -3.8514 O 0 0 0 0 0 0 4.5847 -3.5735 0.6955 C 0 0 0 0 0 0 4.9962 -4.7996 0.3325 O 0 0 0 0 0 0 4.5626 -3.2094 2.0017 C 0 0 0 0 0 0 5.0401 -5.3405 1.1075 H 0 0 0 0 0 0 4.9995 -4.0600 3.1829 C 0 0 1 0 0 0 6.0684 -4.2554 3.0807 H 0 0 0 0 0 0 4.8082 -3.1962 4.3485 N 0 0 0 0 0 0 4.3054 -1.9838 4.0651 C 0 0 0 0 0 0 4.0621 -1.0808 4.8667 O 0 0 0 0 0 0 4.1157 -1.9206 2.5503 C 0 0 0 0 0 0 3.6480 -0.9526 1.9493 O 0 0 0 0 0 0 5.1845 -3.6468 5.6896 C 0 0 0 0 0 0 6.5664 -3.1131 6.0993 C 0 0 0 0 0 0 6.9675 -3.5975 7.4779 C 0 0 0 0 0 0 6.5983 -2.8577 8.6206 C 0 0 0 0 0 0 6.9637 -3.3095 9.9035 C 0 0 0 0 0 0 7.6980 -4.5025 10.0481 C 0 0 0 0 0 0 8.0660 -5.2444 8.9090 C 0 0 0 0 0 0 7.7011 -4.7935 7.6254 C 0 0 0 0 0 0 4.2376 -5.3768 3.2823 C 0 0 0 0 0 0 2.8398 -5.3899 3.4757 C 0 0 0 0 0 0 2.1421 -6.6106 3.5424 C 0 0 0 0 0 0 2.8322 -7.8412 3.4158 C 0 0 0 0 0 0 4.2290 -7.8181 3.2364 C 0 0 0 0 0 0 4.9303 -6.5996 3.1692 C 0 0 0 0 0 0 2.2331 -9.0827 3.4566 O 0 0 0 0 0 0 0.8122 -9.1712 3.5327 C 0 0 0 0 0 0 0.0988 -8.7407 2.2588 C 0 0 0 0 0 0 -1.1831 -8.1557 2.3313 C 0 0 0 0 0 0 -1.8506 -7.7625 1.1546 C 0 0 0 0 0 0 -1.2418 -7.9586 -0.1002 C 0 0 0 0 0 0 0.0332 -8.5516 -0.1782 C 0 0 0 0 0 0 0.6999 -8.9453 0.9984 C 0 0 0 0 0 0 1.7246 -2.1421 -6.3685 H 0 0 0 0 0 0 2.6691 -0.6569 -6.4565 H 0 0 0 0 0 0 3.4419 -2.1591 -5.9604 H 0 0 0 0 0 0 0.9750 -2.5927 -3.1462 H 0 0 0 0 0 0 2.2016 -3.4545 -4.1011 H 0 0 0 0 0 0 2.7090 -4.0517 -1.2036 H 0 0 0 0 0 0 5.7655 -1.2124 -0.0422 H 0 0 0 0 0 0 5.2330 0.1881 -2.0352 H 0 0 0 0 0 0 4.4308 -3.3163 6.4071 H 0 0 0 0 0 0 5.1834 -4.7364 5.7336 H 0 0 0 0 0 0 7.3240 -3.4240 5.3788 H 0 0 0 0 0 0 6.5685 -2.0217 6.0957 H 0 0 0 0 0 0 6.0319 -1.9427 8.5176 H 0 0 0 0 0 0 6.6796 -2.7405 10.7769 H 0 0 0 0 0 0 7.9778 -4.8486 11.0326 H 0 0 0 0 0 0 8.6280 -6.1604 9.0204 H 0 0 0 0 0 0 7.9856 -5.3706 6.7577 H 0 0 0 0 0 0 2.2873 -4.4657 3.5670 H 0 0 0 0 0 0 1.0728 -6.5750 3.6821 H 0 0 0 0 0 0 4.7654 -8.7518 3.1466 H 0 0 0 0 0 0 6.0023 -6.6183 3.0329 H 0 0 0 0 0 0 0.5585 -10.2158 3.7138 H 0 0 0 0 0 0 0.4395 -8.6209 4.3978 H 0 0 0 0 0 0 -1.6576 -8.0047 3.2900 H 0 0 0 0 0 0 -2.8307 -7.3115 1.2141 H 0 0 0 0 0 0 -1.7538 -7.6573 -1.0028 H 0 0 0 0 0 0 0.5006 -8.7056 -1.1401 H 0 0 0 0 0 0 1.6784 -9.3997 0.9355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 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 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 43 2 0 0 0 42 70 1 0 0 0 43 44 1 0 0 0 43 71 1 0 0 0 44 72 1 0 0 0 M END > ZINC03890128 > 2_S_11_4_1_3 > 16_S_18_14_31_17 > 62.964 > 7.00427e-05 > 1 > 2_S_11_4_1_3 > 16_S_18_14_31_17 $$$$ ZINC03890132 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 1.5384 -2.1432 -0.0934 C 0 0 0 0 0 0 1.4137 -0.7422 0.1006 O 0 0 0 0 0 0 2.5570 0.0258 0.0518 C 0 0 0 0 0 0 3.8554 -0.4912 -0.1766 C 0 0 0 0 0 0 4.9659 0.3729 -0.2092 C 0 0 0 0 0 0 4.7970 1.7567 -0.0154 C 0 0 0 0 0 0 3.5058 2.2915 0.2141 C 0 0 0 0 0 0 2.4037 1.4136 0.2440 C 0 0 0 0 0 0 3.2436 3.6298 0.4135 O 0 0 0 0 0 0 4.3336 4.5399 0.3890 C 0 0 0 0 0 0 3.7919 5.9538 0.6264 C 0 0 0 0 0 0 4.8549 6.9409 0.6106 N 0 0 0 0 0 0 5.4565 7.4788 1.7429 C 0 0 0 0 0 0 6.4136 8.3804 1.3618 C 0 0 0 0 0 0 6.4280 8.4133 -0.0697 C 0 0 0 0 0 0 5.4330 7.4975 -0.5244 C 0 0 0 0 0 0 5.1932 7.2917 -1.8969 C 0 0 0 0 0 0 5.9469 8.0008 -2.8506 C 0 0 0 0 0 0 6.9344 8.9102 -2.4262 C 0 0 0 0 0 0 7.1703 9.1129 -1.0506 C 0 0 0 0 0 0 7.3151 9.1809 2.2153 C 0 0 0 0 0 0 7.1431 9.8303 3.4045 C 0 0 0 0 0 0 5.8488 9.9849 4.0833 C 0 0 0 0 0 0 4.6980 9.5589 3.6816 N 0 0 0 0 0 0 5.9266 10.6930 5.2840 N 0 0 0 0 0 0 7.1050 11.2188 5.7935 C 0 0 0 0 0 0 8.2621 11.1191 5.2245 N 0 0 0 0 0 0 8.3665 10.4381 4.0063 C 0 0 0 0 0 0 9.4730 10.3604 3.4712 O 0 0 0 0 0 0 6.7179 12.0375 7.3443 S 0 0 0 0 0 0 5.0248 11.5637 7.0963 C 0 0 0 0 0 0 4.8216 10.8994 6.0151 N 0 0 0 0 0 0 3.9067 11.8743 8.0136 C 0 0 0 0 0 0 4.1454 12.6179 9.1865 C 0 0 0 0 0 0 3.0551 12.8912 10.0317 C 0 0 0 0 0 0 1.7820 12.4137 9.6715 C 0 0 0 0 0 0 1.5527 11.7027 8.5503 N 0 0 0 0 0 0 2.5936 11.4374 7.7352 C 0 0 0 0 0 0 1.9451 -2.3745 -1.0788 H 0 0 0 0 0 0 2.1666 -2.5975 0.6740 H 0 0 0 0 0 0 0.5530 -2.6043 -0.0276 H 0 0 0 0 0 0 4.0264 -1.5456 -0.3296 H 0 0 0 0 0 0 5.9536 -0.0278 -0.3840 H 0 0 0 0 0 0 5.6738 2.3852 -0.0480 H 0 0 0 0 0 0 1.4162 1.8144 0.4185 H 0 0 0 0 0 0 5.0554 4.2866 1.1673 H 0 0 0 0 0 0 4.8406 4.4945 -0.5762 H 0 0 0 0 0 0 3.0604 6.2147 -0.1392 H 0 0 0 0 0 0 3.2741 6.0049 1.5849 H 0 0 0 0 0 0 5.1488 7.1850 2.7361 H 0 0 0 0 0 0 4.4335 6.5943 -2.2144 H 0 0 0 0 0 0 5.7674 7.8495 -3.9060 H 0 0 0 0 0 0 7.5122 9.4571 -3.1583 H 0 0 0 0 0 0 7.9258 9.8152 -0.7333 H 0 0 0 0 0 0 8.3141 9.1551 1.8053 H 0 0 0 0 0 0 3.9946 9.8372 4.3533 H 0 0 0 0 0 0 5.1291 12.9780 9.4494 H 0 0 0 0 0 0 3.1868 13.4574 10.9422 H 0 0 0 0 0 0 0.9257 12.6079 10.3006 H 0 0 0 0 0 0 2.3554 10.8645 6.8507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03890132 > 35.1562 > 8.63467e-05 > 1 $$$$ ZINC03890138 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -8.6570 -6.5930 -7.0148 C 0 0 0 0 0 0 -8.2107 -6.4181 -5.5735 C 0 0 0 0 0 0 -8.5219 -7.4230 -4.6363 C 0 0 0 0 0 0 -8.1166 -7.2913 -3.2979 C 0 0 0 0 0 0 -7.3957 -6.1558 -2.8884 C 0 0 0 0 0 0 -7.0728 -5.1324 -3.8144 C 0 0 0 0 0 0 -7.4907 -5.2679 -5.1624 C 0 0 0 0 0 0 -7.1572 -4.1792 -6.1740 C 0 0 0 0 0 0 -6.3624 -3.9997 -3.4725 O 0 0 0 0 0 0 -5.9402 -3.8362 -2.1269 C 0 0 0 0 0 0 -5.1866 -2.5069 -2.0167 C 0 0 0 0 0 0 -4.6846 -2.2314 -0.5922 C 0 0 0 0 0 0 -3.9729 -0.9701 -0.5127 N 0 0 0 0 0 0 -2.6024 -0.8252 -0.6950 C 0 0 0 0 0 0 -2.2606 0.4911 -0.5388 C 0 0 0 0 0 0 -3.4626 1.2167 -0.2579 C 0 0 0 0 0 0 -4.5341 0.2746 -0.2473 C 0 0 0 0 0 0 -5.8627 0.6736 -0.0034 C 0 0 0 0 0 0 -6.1508 2.0296 0.2391 C 0 0 0 0 0 0 -5.1097 2.9773 0.2367 C 0 0 0 0 0 0 -3.7812 2.5731 -0.0094 C 0 0 0 0 0 0 -0.9269 1.1152 -0.6542 C 0 0 0 0 0 0 0.3254 0.7199 -0.2790 C 0 0 0 0 0 0 0.6103 -0.4824 0.5168 C 0 0 0 0 0 0 -0.2417 -1.3294 0.9903 N 0 0 0 0 0 0 1.9688 -0.6744 0.7753 N 0 0 0 0 0 0 2.9653 0.1877 0.3412 C 0 0 0 0 0 0 2.7597 1.2632 -0.3472 N 0 0 0 0 0 0 1.4494 1.6096 -0.6957 C 0 0 0 0 0 0 1.2685 2.6425 -1.3416 O 0 0 0 0 0 0 4.5411 -0.4622 0.9062 S 0 0 0 0 0 0 3.6468 -1.8031 1.6509 C 0 0 0 0 0 0 2.3744 -1.7400 1.4812 N 0 0 0 0 0 0 4.2533 -2.9197 2.4081 C 0 0 0 0 0 0 5.6488 -2.9641 2.5982 C 0 0 0 0 0 0 6.1851 -4.0431 3.3236 C 0 0 0 0 0 0 5.3106 -5.0244 3.8244 C 0 0 0 0 0 0 3.9762 -4.9830 3.6432 N 0 0 0 0 0 0 3.4554 -3.9509 2.9490 C 0 0 0 0 0 0 -9.4183 -5.8553 -7.2689 H 0 0 0 0 0 0 -7.8144 -6.4735 -7.6962 H 0 0 0 0 0 0 -9.0807 -7.5833 -7.1834 H 0 0 0 0 0 0 -9.0728 -8.3020 -4.9387 H 0 0 0 0 0 0 -8.3570 -8.0644 -2.5832 H 0 0 0 0 0 0 -7.1010 -6.0968 -1.8526 H 0 0 0 0 0 0 -6.3749 -4.5244 -6.8494 H 0 0 0 0 0 0 -8.0346 -3.9169 -6.7641 H 0 0 0 0 0 0 -6.8087 -3.2610 -5.7024 H 0 0 0 0 0 0 -5.2842 -4.6576 -1.8341 H 0 0 0 0 0 0 -6.8027 -3.8279 -1.4585 H 0 0 0 0 0 0 -5.8408 -1.6955 -2.3384 H 0 0 0 0 0 0 -4.3432 -2.5136 -2.7081 H 0 0 0 0 0 0 -4.0172 -3.0284 -0.2614 H 0 0 0 0 0 0 -5.5168 -2.2097 0.1125 H 0 0 0 0 0 0 -1.9729 -1.6757 -0.9120 H 0 0 0 0 0 0 -6.6553 -0.0579 -0.0060 H 0 0 0 0 0 0 -7.1683 2.3433 0.4268 H 0 0 0 0 0 0 -5.3300 4.0191 0.4244 H 0 0 0 0 0 0 -2.9882 3.3050 -0.0076 H 0 0 0 0 0 0 -1.0081 2.0318 -1.2200 H 0 0 0 0 0 0 0.2589 -2.0370 1.5115 H 0 0 0 0 0 0 6.3074 -2.2025 2.2074 H 0 0 0 0 0 0 7.2485 -4.1218 3.4962 H 0 0 0 0 0 0 5.6932 -5.8645 4.3851 H 0 0 0 0 0 0 2.3814 -3.9656 2.8326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 55 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 56 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 61 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC03890138 > 29.4632 > 8.02415e-05 > 1 $$$$ ZINC03890148 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -7.5748 -4.2988 -7.3924 C 0 0 0 0 0 0 -7.1884 -4.2060 -6.0301 O 0 0 0 0 0 0 -7.5641 -5.2158 -5.1681 C 0 0 0 0 0 0 -8.3106 -6.3523 -5.5701 C 0 0 0 0 0 0 -8.6599 -7.3458 -4.6373 C 0 0 0 0 0 0 -8.2679 -7.2159 -3.2942 C 0 0 0 0 0 0 -7.5269 -6.0926 -2.8842 C 0 0 0 0 0 0 -7.1694 -5.0850 -3.8157 C 0 0 0 0 0 0 -6.4451 -3.9585 -3.4827 O 0 0 0 0 0 0 -6.0330 -3.7861 -2.1359 C 0 0 0 0 0 0 -5.2581 -2.4685 -2.0324 C 0 0 0 0 0 0 -4.7617 -2.1890 -0.6067 C 0 0 0 0 0 0 -4.0308 -0.9385 -0.5311 N 0 0 0 0 0 0 -2.6593 -0.8144 -0.7215 C 0 0 0 0 0 0 -2.2963 0.4962 -0.5655 C 0 0 0 0 0 0 -3.4853 1.2400 -0.2770 C 0 0 0 0 0 0 -4.5713 0.3146 -0.2618 C 0 0 0 0 0 0 -5.8922 0.7342 -0.0103 C 0 0 0 0 0 0 -6.1577 2.0941 0.2356 C 0 0 0 0 0 0 -5.1018 3.0254 0.2291 C 0 0 0 0 0 0 -3.7812 2.6007 -0.0247 C 0 0 0 0 0 0 -0.9538 1.0997 -0.6881 C 0 0 0 0 0 0 0.2945 0.6842 -0.3216 C 0 0 0 0 0 0 0.5656 -0.5241 0.4700 C 0 0 0 0 0 0 -0.2965 -1.3574 0.9494 N 0 0 0 0 0 0 1.9228 -0.7392 0.7172 N 0 0 0 0 0 0 2.9300 0.1071 0.2768 C 0 0 0 0 0 0 2.7369 1.1875 -0.4075 N 0 0 0 0 0 0 1.4297 1.5564 -0.7448 C 0 0 0 0 0 0 1.2609 2.5939 -1.3864 O 0 0 0 0 0 0 4.4992 -0.5703 0.8276 S 0 0 0 0 0 0 3.5887 -1.8978 1.5767 C 0 0 0 0 0 0 2.3162 -1.8130 1.4176 N 0 0 0 0 0 0 4.1826 -3.0261 2.3265 C 0 0 0 0 0 0 5.5787 -3.0938 2.5056 C 0 0 0 0 0 0 6.1027 -4.1833 3.2243 C 0 0 0 0 0 0 5.2161 -5.1513 3.7297 C 0 0 0 0 0 0 3.8811 -5.0875 3.5589 N 0 0 0 0 0 0 3.3721 -4.0453 2.8712 C 0 0 0 0 0 0 -8.6602 -4.3154 -7.4988 H 0 0 0 0 0 0 -7.2049 -3.4258 -7.9298 H 0 0 0 0 0 0 -7.1490 -5.1832 -7.8682 H 0 0 0 0 0 0 -8.6286 -6.4857 -6.5921 H 0 0 0 0 0 0 -9.2291 -8.2078 -4.9539 H 0 0 0 0 0 0 -8.5354 -7.9780 -2.5766 H 0 0 0 0 0 0 -7.2440 -6.0275 -1.8455 H 0 0 0 0 0 0 -5.3940 -4.6152 -1.8277 H 0 0 0 0 0 0 -6.9014 -3.7558 -1.4759 H 0 0 0 0 0 0 -5.8962 -1.6494 -2.3667 H 0 0 0 0 0 0 -4.4103 -2.4956 -2.7181 H 0 0 0 0 0 0 -4.1089 -2.9934 -0.2650 H 0 0 0 0 0 0 -5.5984 -2.1494 0.0918 H 0 0 0 0 0 0 -2.0446 -1.6743 -0.9437 H 0 0 0 0 0 0 -6.6963 0.0153 -0.0105 H 0 0 0 0 0 0 -7.1692 2.4235 0.4285 H 0 0 0 0 0 0 -5.3048 4.0703 0.4190 H 0 0 0 0 0 0 -2.9769 3.3202 -0.0267 H 0 0 0 0 0 0 -1.0242 2.0183 -1.2521 H 0 0 0 0 0 0 0.1964 -2.0742 1.4652 H 0 0 0 0 0 0 6.2466 -2.3422 2.1114 H 0 0 0 0 0 0 7.1660 -4.2799 3.3884 H 0 0 0 0 0 0 5.5892 -5.9990 4.2854 H 0 0 0 0 0 0 2.2971 -4.0421 2.7631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03890148 > 38.3631 > 8.35914e-05 > 1 $$$$ ZINC03890153 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.1383 7.6298 -0.2119 C 0 0 0 0 0 0 -0.3965 6.1519 -0.4184 C 0 0 0 0 0 0 -0.1899 5.5667 -1.6843 C 0 0 0 0 0 0 -0.4264 4.1919 -1.8751 C 0 0 0 0 0 0 -0.8598 3.3887 -0.7988 C 0 0 0 0 0 0 -1.0806 3.9797 0.4636 C 0 0 0 0 0 0 -0.8440 5.3545 0.6546 C 0 0 0 0 0 0 -1.0955 2.0295 -0.9891 N 0 0 0 0 0 0 -0.0965 1.2325 -0.7716 C 0 0 0 0 0 0 -0.2070 -0.1453 -0.9417 N 0 0 0 0 0 0 0.8968 -0.8965 -0.7472 C 0 0 0 0 0 0 0.9016 -2.1057 -0.9695 O 0 0 0 0 0 0 2.0356 -0.1056 -0.2844 C 0 0 0 0 0 0 3.2747 -0.5387 0.0412 C 0 0 0 0 0 0 3.8209 -1.9018 0.1649 C 0 0 0 0 0 0 3.1182 -2.9548 0.7899 C 0 0 0 0 0 0 3.6969 -4.2339 0.9113 C 0 0 0 0 0 0 4.9987 -4.4823 0.4130 C 0 0 0 0 0 0 5.6938 -3.4313 -0.2132 C 0 0 0 0 0 0 5.1147 -2.1540 -0.3353 C 0 0 0 0 0 0 5.6491 -5.6919 0.4979 O 0 0 0 0 0 0 5.0115 -6.7542 1.2088 C 0 0 0 0 0 0 5.8961 -8.0040 1.3102 C 0 0 0 0 0 0 7.0705 -7.9502 0.8800 O 0 0 0 0 0 0 1.5949 1.5940 -0.2581 S 0 0 0 0 0 0 -1.4866 -0.7420 -1.3732 C 0 0 0 0 0 0 -1.5885 -0.8192 -2.9062 C 0 0 0 0 0 0 -2.9061 -1.4200 -3.3524 C 0 0 0 0 0 0 -3.0251 -2.8151 -3.5215 C 0 0 0 0 0 0 -4.2512 -3.3752 -3.9295 C 0 0 0 0 0 0 -5.3619 -2.5427 -4.1681 C 0 0 0 0 0 0 -5.2465 -1.1493 -3.9968 C 0 0 0 0 0 0 -4.0206 -0.5884 -3.5887 C 0 0 0 0 0 0 -0.7932 8.0354 0.5597 H 0 0 0 0 0 0 0.8955 7.7912 0.0942 H 0 0 0 0 0 0 -0.3164 8.1885 -1.1312 H 0 0 0 0 0 0 0.1487 6.1684 -2.5152 H 0 0 0 0 0 0 -0.2713 3.7548 -2.8510 H 0 0 0 0 0 0 -1.4300 3.3790 1.2910 H 0 0 0 0 0 0 -1.0103 5.7923 1.6281 H 0 0 0 0 0 0 3.9778 0.2253 0.3385 H 0 0 0 0 0 0 2.1295 -2.7926 1.1910 H 0 0 0 0 0 0 3.1245 -5.0116 1.3929 H 0 0 0 0 0 0 6.6864 -3.6183 -0.5962 H 0 0 0 0 0 0 5.6765 -1.3678 -0.8166 H 0 0 0 0 0 0 4.7712 -6.4398 2.2249 H 0 0 0 0 0 0 4.0844 -7.0359 0.7088 H 0 0 0 0 0 0 -1.5899 -1.7450 -0.9545 H 0 0 0 0 0 0 -2.3372 -0.1914 -0.9686 H 0 0 0 0 0 0 -1.4858 0.1740 -3.3454 H 0 0 0 0 0 0 -0.7708 -1.4196 -3.3088 H 0 0 0 0 0 0 -2.1770 -3.4595 -3.3348 H 0 0 0 0 0 0 -4.3378 -4.4446 -4.0568 H 0 0 0 0 0 0 -6.3020 -2.9737 -4.4799 H 0 0 0 0 0 0 -6.0986 -0.5104 -4.1765 H 0 0 0 0 0 0 -3.9388 0.4808 -3.4538 H 0 0 0 0 0 0 5.3715 -9.0097 1.8393 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 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 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 57 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03890153 > 32.7641 > 8.91599e-05 > 1 $$$$ ZINC03890156 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.1618 2.9559 0.8118 C 0 0 0 0 0 0 6.9621 2.0330 0.7588 C 0 0 0 0 0 0 6.3755 1.5644 1.9519 C 0 0 0 0 0 0 5.2516 0.7178 1.9025 C 0 0 0 0 0 0 4.6978 0.3428 0.6599 C 0 0 0 0 0 0 5.2984 0.7979 -0.5336 C 0 0 0 0 0 0 6.4221 1.6448 -0.4841 C 0 0 0 0 0 0 3.5801 -0.4865 0.6130 N 0 0 0 0 0 0 2.4268 0.1044 0.5800 C 0 0 0 0 0 0 1.2360 -0.6180 0.5224 N 0 0 0 0 0 0 0.0829 0.0761 0.4404 C 0 0 0 0 0 0 -1.0175 -0.4706 0.3408 O 0 0 0 0 0 0 0.2881 1.5161 0.4788 C 0 0 0 0 0 0 -0.7341 2.3952 0.3896 C 0 0 0 0 0 0 -0.6794 3.8664 0.4495 C 0 0 0 0 0 0 0.2539 4.5688 1.2441 C 0 0 0 0 0 0 0.2860 5.9770 1.2427 C 0 0 0 0 0 0 -0.6174 6.7145 0.4404 C 0 0 0 0 0 0 -1.5489 6.0123 -0.3464 C 0 0 0 0 0 0 -1.5813 4.6046 -0.3441 C 0 0 0 0 0 0 -0.6550 8.0883 0.3722 O 0 0 0 0 0 0 0.3029 8.8287 1.1306 C 0 0 0 0 0 0 0.1685 10.3434 0.9286 C 0 0 0 0 0 0 -0.6990 10.7731 0.1354 O 0 0 0 0 0 0 2.0114 1.8616 0.5799 S 0 0 0 0 0 0 1.2573 -2.0935 0.5217 C 0 0 0 0 0 0 1.3551 -2.6579 -0.9060 C 0 0 0 0 0 0 1.3843 -4.1730 -0.9110 C 0 0 0 0 0 0 2.6149 -4.8571 -0.8280 C 0 0 0 0 0 0 2.6416 -6.2654 -0.8263 C 0 0 0 0 0 0 1.4384 -6.9933 -0.9059 C 0 0 0 0 0 0 0.2081 -6.3123 -0.9856 C 0 0 0 0 0 0 0.1806 -4.9040 -0.9873 C 0 0 0 0 0 0 8.8019 2.8137 -0.0593 H 0 0 0 0 0 0 7.8339 3.9956 0.8312 H 0 0 0 0 0 0 8.7602 2.7676 1.7036 H 0 0 0 0 0 0 6.7817 1.8548 2.9099 H 0 0 0 0 0 0 4.8110 0.3641 2.8233 H 0 0 0 0 0 0 4.8938 0.5069 -1.4921 H 0 0 0 0 0 0 6.8639 1.9977 -1.4047 H 0 0 0 0 0 0 -1.7350 1.9916 0.3117 H 0 0 0 0 0 0 0.9452 4.0425 1.8825 H 0 0 0 0 0 0 1.0119 6.4737 1.8680 H 0 0 0 0 0 0 -2.2406 6.5716 -0.9596 H 0 0 0 0 0 0 -2.3029 4.0962 -0.9661 H 0 0 0 0 0 0 0.1808 8.6225 2.1943 H 0 0 0 0 0 0 1.3150 8.5455 0.8399 H 0 0 0 0 0 0 2.0759 -2.4769 1.1328 H 0 0 0 0 0 0 0.3563 -2.4805 1.0015 H 0 0 0 0 0 0 0.5100 -2.3165 -1.5058 H 0 0 0 0 0 0 2.2532 -2.2857 -1.4012 H 0 0 0 0 0 0 3.5409 -4.3034 -0.7622 H 0 0 0 0 0 0 3.5857 -6.7863 -0.7624 H 0 0 0 0 0 0 1.4589 -8.0733 -0.9038 H 0 0 0 0 0 0 -0.7158 -6.8690 -1.0439 H 0 0 0 0 0 0 -0.7666 -4.3862 -1.0440 H 0 0 0 0 0 0 0.9583 11.0579 1.5859 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 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 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 57 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03890156 > 25.9341 > 0.000100554 > 1 $$$$ ZINC03890235 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 3.4474 -7.5671 -4.2757 C 0 0 0 0 0 0 3.0600 -6.2322 -3.9898 O 0 0 0 0 0 0 2.4896 -5.4817 -4.9976 C 0 0 0 0 0 0 2.2720 -5.9694 -6.3111 C 0 0 0 0 0 0 1.6846 -5.1485 -7.2911 C 0 0 0 0 0 0 1.3085 -3.8330 -6.9709 C 0 0 0 0 0 0 1.5198 -3.3387 -5.6709 C 0 0 0 0 0 0 2.1108 -4.1572 -4.6752 C 0 0 0 0 0 0 2.3466 -3.7378 -3.3821 O 0 0 0 0 0 0 1.9729 -2.4186 -3.0163 C 0 0 0 0 0 0 2.3272 -2.2082 -1.5402 C 0 0 0 0 0 0 1.9655 -0.8773 -1.0899 N 0 0 0 0 0 0 2.8487 0.1907 -0.9774 C 0 0 0 0 0 0 2.1730 1.2907 -0.5214 C 0 0 0 0 0 0 0.8039 0.9108 -0.3427 C 0 0 0 0 0 0 0.6951 -0.4647 -0.7054 C 0 0 0 0 0 0 -0.5346 -1.1482 -0.6428 C 0 0 0 0 0 0 -1.6895 -0.4681 -0.2136 C 0 0 0 0 0 0 -1.6072 0.8897 0.1498 C 0 0 0 0 0 0 -0.3732 1.5694 0.0856 C 0 0 0 0 0 0 2.6928 2.6498 -0.2675 C 0 0 0 0 0 0 3.8614 3.1192 0.2611 C 0 0 0 0 0 0 4.8961 2.2691 0.8666 C 0 0 0 0 0 0 4.8715 0.9859 1.0072 N 0 0 0 0 0 0 5.9994 2.9808 1.3412 N 0 0 0 0 0 0 6.1153 4.3613 1.2678 C 0 0 0 0 0 0 5.2252 5.1488 0.7576 N 0 0 0 0 0 0 4.0495 4.5998 0.2333 C 0 0 0 0 0 0 3.2063 5.3629 -0.2395 O 0 0 0 0 0 0 7.6903 4.8216 1.9977 S 0 0 0 0 0 0 7.9781 3.0965 2.3041 C 0 0 0 0 0 0 7.0255 2.3299 1.9082 N 0 0 0 0 0 0 9.1832 2.5321 2.9501 C 0 0 0 0 0 0 10.2089 3.3895 3.3954 C 0 0 0 0 0 0 11.3378 2.8125 4.0041 C 0 0 0 0 0 0 11.3933 1.4136 4.1410 C 0 0 0 0 0 0 10.4131 0.5930 3.7155 N 0 0 0 0 0 0 9.3276 1.1396 3.1314 C 0 0 0 0 0 0 2.5923 -8.1754 -4.5733 H 0 0 0 0 0 0 4.2085 -7.6029 -5.0562 H 0 0 0 0 0 0 3.8744 -8.0161 -3.3791 H 0 0 0 0 0 0 2.5478 -6.9732 -6.5934 H 0 0 0 0 0 0 1.5228 -5.5295 -8.2891 H 0 0 0 0 0 0 0.8571 -3.2010 -7.7220 H 0 0 0 0 0 0 1.2181 -2.3240 -5.4627 H 0 0 0 0 0 0 0.9013 -2.2754 -3.1644 H 0 0 0 0 0 0 2.5051 -1.6901 -3.6302 H 0 0 0 0 0 0 3.3957 -2.3591 -1.3825 H 0 0 0 0 0 0 1.8124 -2.9409 -0.9177 H 0 0 0 0 0 0 3.8955 0.0819 -1.2220 H 0 0 0 0 0 0 -0.5888 -2.1893 -0.9214 H 0 0 0 0 0 0 -2.6368 -0.9867 -0.1612 H 0 0 0 0 0 0 -2.4936 1.4122 0.4820 H 0 0 0 0 0 0 -0.3174 2.6089 0.3702 H 0 0 0 0 0 0 2.0004 3.3784 -0.6631 H 0 0 0 0 0 0 5.7175 0.6925 1.4779 H 0 0 0 0 0 0 10.1515 4.4622 3.2833 H 0 0 0 0 0 0 12.1505 3.4274 4.3621 H 0 0 0 0 0 0 12.2473 0.9419 4.6042 H 0 0 0 0 0 0 8.5721 0.4380 2.8087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03890235 > 37.3264 > 6.42697e-05 > 1 $$$$ ZINC03890284 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 10.3919 -7.2932 -0.1391 C 0 0 0 0 0 0 11.1838 -7.0186 1.1277 C 0 0 0 0 0 0 12.0606 -8.0108 1.6171 C 0 0 0 0 0 0 12.8080 -7.7873 2.7881 C 0 0 0 0 0 0 12.6826 -6.5684 3.4781 C 0 0 0 0 0 0 11.8105 -5.5744 2.9958 C 0 0 0 0 0 0 11.0560 -5.7872 1.8199 C 0 0 0 0 0 0 10.1132 -4.7030 1.3105 C 0 0 0 0 0 0 10.1532 -3.5146 2.0925 O 0 0 0 0 0 0 9.3554 -2.4566 1.7159 C 0 0 0 0 0 0 9.4583 -1.2786 2.4806 C 0 0 0 0 0 0 8.6841 -0.1450 2.1672 C 0 0 0 0 0 0 7.7933 -0.1663 1.0748 C 0 0 0 0 0 0 7.6724 -1.3506 0.3176 C 0 0 0 0 0 0 8.4493 -2.4841 0.6272 C 0 0 0 0 0 0 6.9760 1.0231 0.7769 C 0 0 0 0 0 0 6.1612 1.3424 1.7958 O 0 0 0 0 0 0 6.9197 1.7054 -0.3943 C 0 0 0 0 0 0 5.5189 1.9608 1.4828 H 0 0 0 0 0 0 6.0659 2.9271 -0.6858 C 0 0 1 0 0 0 6.3840 3.7232 -0.0100 H 0 0 0 0 0 0 6.4285 3.3253 -2.0471 N 0 0 0 0 0 0 7.3476 2.5281 -2.6237 C 0 0 0 0 0 0 7.7911 2.6064 -3.7704 O 0 0 0 0 0 0 7.7324 1.4672 -1.5949 C 0 0 0 0 0 0 8.5812 0.5952 -1.7843 O 0 0 0 0 0 0 5.8686 4.5666 -2.5975 C 0 0 0 0 0 0 6.8913 5.5725 -3.1057 C 0 0 0 0 0 0 7.2935 5.5902 -4.4558 C 0 0 0 0 0 0 8.2396 6.5449 -4.8633 C 0 0 0 0 0 0 8.7494 7.4393 -3.9076 C 0 0 0 0 0 0 8.3690 7.4306 -2.6155 N 0 0 0 0 0 0 7.4612 6.5165 -2.2305 C 0 0 0 0 0 0 4.5703 2.6729 -0.5285 C 0 0 0 0 0 0 3.9089 1.7425 -1.3600 C 0 0 0 0 0 0 2.5296 1.5151 -1.2059 C 0 0 0 0 0 0 1.8100 2.2164 -0.2232 C 0 0 0 0 0 0 2.4487 3.1495 0.6157 C 0 0 0 0 0 0 3.8384 3.3749 0.4555 C 0 0 0 0 0 0 1.6539 3.7853 1.5468 O 0 0 0 0 0 0 2.2634 4.7267 2.4183 C 0 0 0 0 0 0 0.4759 2.0042 -0.0663 O 0 0 0 0 0 0 10.6596 -6.5805 -0.9195 H 0 0 0 0 0 0 10.5886 -8.2949 -0.5222 H 0 0 0 0 0 0 9.3215 -7.2157 0.0524 H 0 0 0 0 0 0 12.1662 -8.9516 1.0965 H 0 0 0 0 0 0 13.4773 -8.5510 3.1569 H 0 0 0 0 0 0 13.2548 -6.3936 4.3776 H 0 0 0 0 0 0 11.7256 -4.6437 3.5378 H 0 0 0 0 0 0 9.1001 -5.1078 1.3140 H 0 0 0 0 0 0 10.3858 -4.4674 0.2807 H 0 0 0 0 0 0 10.1404 -1.2466 3.3172 H 0 0 0 0 0 0 8.7753 0.7459 2.7707 H 0 0 0 0 0 0 6.9867 -1.3923 -0.5153 H 0 0 0 0 0 0 8.3295 -3.3616 0.0115 H 0 0 0 0 0 0 5.2015 4.2991 -3.4186 H 0 0 0 0 0 0 5.2390 5.0601 -1.8556 H 0 0 0 0 0 0 6.8913 4.8813 -5.1652 H 0 0 0 0 0 0 8.5776 6.5854 -5.8881 H 0 0 0 0 0 0 9.4815 8.1823 -4.1880 H 0 0 0 0 0 0 7.1810 6.5362 -1.1874 H 0 0 0 0 0 0 4.4481 1.1944 -2.1197 H 0 0 0 0 0 0 2.0202 0.8030 -1.8393 H 0 0 0 0 0 0 4.3543 4.0901 1.0779 H 0 0 0 0 0 0 3.0361 4.2609 3.0315 H 0 0 0 0 0 0 2.6943 5.5621 1.8648 H 0 0 0 0 0 0 1.5097 5.1333 3.0927 H 0 0 0 0 0 0 0.1597 2.5536 0.6385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 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 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03890284 > 20_S_22_18_34_21 > 18.7019 > 0.000123755 > 1 > 20_S_22_18_34_21 $$$$ ZINC03890285 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 2.8897 5.7270 13.4867 C 0 0 0 0 0 0 3.4899 7.1192 13.3929 C 0 0 0 0 0 0 3.7275 7.8450 14.5802 C 0 0 0 0 0 0 4.2829 9.1367 14.5273 C 0 0 0 0 0 0 4.6047 9.7113 13.2847 C 0 0 0 0 0 0 4.3702 8.9936 12.0968 C 0 0 0 0 0 0 3.8115 7.6961 12.1378 C 0 0 0 0 0 0 3.5654 6.9291 10.8436 C 0 0 0 0 0 0 3.8931 7.6782 9.6787 O 0 0 0 0 0 0 3.6955 7.0925 8.4475 C 0 0 0 0 0 0 3.9859 7.8779 7.3154 C 0 0 0 0 0 0 3.8104 7.3640 6.0163 C 0 0 0 0 0 0 3.3329 6.0516 5.8243 C 0 0 0 0 0 0 3.0592 5.2541 6.9555 C 0 0 0 0 0 0 3.2304 5.7681 8.2556 C 0 0 0 0 0 0 3.1764 5.5248 4.4571 C 0 0 0 0 0 0 4.3424 5.4970 3.7909 O 0 0 0 0 0 0 2.0496 5.0140 3.9005 C 0 0 0 0 0 0 4.2373 4.9522 3.0259 H 0 0 0 0 0 0 1.9095 4.4690 2.4900 C 0 0 2 0 0 0 2.1366 5.2792 1.7949 H 0 0 0 0 0 0 0.4869 4.1436 2.3498 N 0 0 0 0 0 0 -0.2365 4.3733 3.4621 C 0 0 0 0 0 0 -1.4474 4.2065 3.6148 O 0 0 0 0 0 0 0.7122 4.9595 4.5052 C 0 0 0 0 0 0 0.3645 5.3250 5.6287 O 0 0 0 0 0 0 -0.0045 3.5678 1.0894 C 0 0 0 0 0 0 -0.6941 2.2154 1.2098 C 0 0 0 0 0 0 -2.0774 2.1159 1.4590 C 0 0 0 0 0 0 -2.6554 0.8396 1.5553 C 0 0 0 0 0 0 -1.8306 -0.2865 1.3999 C 0 0 0 0 0 0 -0.5098 -0.2013 1.1543 N 0 0 0 0 0 0 0.0406 1.0225 1.0604 C 0 0 0 0 0 0 2.8239 3.2773 2.2215 C 0 0 0 0 0 0 2.7227 2.1050 3.0027 C 0 0 0 0 0 0 3.5699 1.0120 2.7475 C 0 0 0 0 0 0 4.5194 1.0887 1.7142 C 0 0 0 0 0 0 4.6368 2.2467 0.9220 C 0 0 0 0 0 0 3.7796 3.3445 1.1831 C 0 0 0 0 0 0 5.5974 2.2209 -0.0676 O 0 0 0 0 0 0 5.7453 3.3693 -0.8897 C 0 0 0 0 0 0 5.3455 0.0387 1.4602 O 0 0 0 0 0 0 3.5513 4.9917 13.0283 H 0 0 0 0 0 0 2.7322 5.4304 14.5240 H 0 0 0 0 0 0 1.9246 5.6916 12.9808 H 0 0 0 0 0 0 3.4849 7.4150 15.5413 H 0 0 0 0 0 0 4.4620 9.6865 15.4399 H 0 0 0 0 0 0 5.0315 10.7027 13.2406 H 0 0 0 0 0 0 4.6235 9.4491 11.1506 H 0 0 0 0 0 0 2.5122 6.6467 10.8074 H 0 0 0 0 0 0 4.1648 6.0181 10.8718 H 0 0 0 0 0 0 4.3479 8.8867 7.4480 H 0 0 0 0 0 0 4.0454 7.9821 5.1626 H 0 0 0 0 0 0 2.7052 4.2417 6.8305 H 0 0 0 0 0 0 2.9965 5.1231 9.0880 H 0 0 0 0 0 0 0.8071 3.4844 0.3653 H 0 0 0 0 0 0 -0.7123 4.2740 0.6525 H 0 0 0 0 0 0 -2.6864 3.0002 1.5795 H 0 0 0 0 0 0 -3.7107 0.7241 1.7526 H 0 0 0 0 0 0 -2.2430 -1.2821 1.4718 H 0 0 0 0 0 0 1.1009 1.0503 0.8572 H 0 0 0 0 0 0 1.9942 2.0269 3.7974 H 0 0 0 0 0 0 3.4914 0.1118 3.3405 H 0 0 0 0 0 0 3.8412 4.2430 0.5884 H 0 0 0 0 0 0 4.8314 3.5819 -1.4460 H 0 0 0 0 0 0 6.0258 4.2458 -0.3040 H 0 0 0 0 0 0 6.5384 3.1920 -1.6161 H 0 0 0 0 0 0 5.9076 0.2599 0.7301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 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 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 16 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 41 65 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03890285 > 20_R_22_18_34_21 > 18.6219 > 5.46028e-05 > 1 > 20_R_22_18_34_21 $$$$ ZINC03890408 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.0552 -0.0022 -2.8694 C 0 0 0 0 0 0 -3.6244 -0.4936 -2.6375 C 0 0 0 0 0 0 -2.8920 0.5203 -1.9723 O 0 0 0 0 0 0 -1.5712 0.3629 -1.7881 C 0 0 0 0 0 0 -0.9212 -0.6267 -2.1306 O 0 0 0 0 0 0 -0.9183 1.5730 -1.0965 C 0 0 2 0 0 0 -0.4265 2.6297 -2.1121 C 0 0 0 0 0 0 0.5245 3.4252 -1.7897 N 0 0 0 0 0 0 1.1624 3.3791 -0.5455 C 0 0 0 0 0 0 1.0524 2.3209 0.2840 C 0 0 0 0 0 0 0.2068 1.1260 -0.1246 C 0 0 1 0 0 0 0.8951 0.4684 -0.6578 H 0 0 0 0 0 0 -0.3233 0.3852 1.0634 C 0 0 0 0 0 0 -0.2119 -0.9067 1.4956 C 0 0 0 0 0 0 -0.9562 -0.9888 2.7048 C 0 0 0 0 0 0 -1.4704 0.2586 2.9174 C 0 0 0 0 0 0 -1.0992 1.1065 1.9203 O 0 0 0 0 0 0 1.7042 2.2998 1.5577 C 0 0 0 0 0 0 2.2644 2.2892 2.5721 N 0 0 0 0 0 0 2.1375 4.8090 -0.1555 S 0 0 0 0 0 0 1.9386 5.9323 -1.5830 C 0 0 0 0 0 0 2.6976 7.2570 -1.4756 C 0 0 0 0 0 0 2.4220 8.1605 -2.2611 O 0 0 0 0 0 0 3.6295 7.3478 -0.5092 N 0 0 0 0 0 0 4.4850 8.4310 -0.1676 C 0 0 0 0 0 0 5.0831 8.3985 1.1089 C 0 0 0 0 0 0 5.9557 9.4257 1.5118 C 0 0 0 0 0 0 6.2465 10.4915 0.6400 C 0 0 0 0 0 0 5.6662 10.5363 -0.6513 C 0 0 0 0 0 0 4.7919 9.5015 -1.0428 C 0 0 0 0 0 0 5.9031 11.5347 -1.5714 O 0 0 0 0 0 0 6.7605 12.6030 -1.1983 C 0 0 0 0 0 0 -0.9962 2.7599 -3.4746 C 0 0 0 0 0 0 -0.1663 2.5848 -4.6028 C 0 0 0 0 0 0 -0.7037 2.7070 -5.8994 C 0 0 0 0 0 0 -2.0685 3.0104 -6.0711 C 0 0 0 0 0 0 -2.8965 3.1974 -4.9470 C 0 0 0 0 0 0 -2.3610 3.0772 -3.6496 C 0 0 0 0 0 0 -5.6472 -0.7614 -3.3805 H 0 0 0 0 0 0 -5.5489 0.2280 -1.9251 H 0 0 0 0 0 0 -5.0640 0.8985 -3.4837 H 0 0 0 0 0 0 -3.1526 -0.7305 -3.5926 H 0 0 0 0 0 0 -3.6255 -1.4035 -2.0356 H 0 0 0 0 0 0 -1.6944 2.0593 -0.5053 H 0 0 0 0 0 0 0.3385 -1.6955 1.0024 H 0 0 0 0 0 0 -1.0961 -1.8509 3.3409 H 0 0 0 0 0 0 -2.0892 0.6943 3.6892 H 0 0 0 0 0 0 2.2704 5.4234 -2.4881 H 0 0 0 0 0 0 0.8790 6.1545 -1.7128 H 0 0 0 0 0 0 3.6787 6.5385 0.0913 H 0 0 0 0 0 0 4.8736 7.5894 1.7938 H 0 0 0 0 0 0 6.4047 9.3962 2.4938 H 0 0 0 0 0 0 6.9212 11.2602 0.9842 H 0 0 0 0 0 0 4.3711 9.5503 -2.0356 H 0 0 0 0 0 0 7.7679 12.2471 -0.9783 H 0 0 0 0 0 0 6.8341 13.3097 -2.0247 H 0 0 0 0 0 0 6.3705 13.1445 -0.3354 H 0 0 0 0 0 0 0.8825 2.3567 -4.4740 H 0 0 0 0 0 0 -0.0673 2.5711 -6.7621 H 0 0 0 0 0 0 -2.4786 3.1063 -7.0664 H 0 0 0 0 0 0 -3.9415 3.4377 -5.0803 H 0 0 0 0 0 0 -3.0011 3.2265 -2.7916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 6 44 1 0 0 0 7 33 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 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 2 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 18 19 3 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 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 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03890408 > 11_S_13_10_6_12 > 18.0094 > 0.000104818 > 1 > 6_S_4_7_11_44 > 11_S_13_10_6_12 $$$$ ZINC03890479 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.0172 -1.1895 2.0740 C 0 0 0 0 0 0 -1.7015 -0.1074 1.2101 O 0 0 0 0 0 0 -2.4239 1.0645 1.3272 C 0 0 0 0 0 0 -3.5677 1.1853 2.1585 C 0 0 0 0 0 0 -4.2745 2.3991 2.2395 C 0 0 0 0 0 0 -3.8563 3.5072 1.4848 C 0 0 0 0 0 0 -2.7267 3.3984 0.6548 C 0 0 0 0 0 0 -1.9931 2.1905 0.5787 C 0 0 0 0 0 0 -0.7968 2.0890 -0.3013 C 0 0 0 0 0 0 0.1273 2.9426 -0.5101 N 0 0 0 0 0 0 0.2586 4.0854 0.2787 N 0 0 0 0 0 0 0.4072 5.3332 -0.3343 C 0 0 0 0 0 0 0.5063 6.3534 0.5857 C 0 0 0 0 0 0 0.4503 5.6763 1.8426 C 0 0 0 0 0 0 0.3093 4.2776 1.6594 C 0 0 0 0 0 0 0.2303 3.3521 2.6580 N 0 0 0 0 0 0 0.2831 3.8890 3.8999 C 0 0 0 0 0 0 0.2036 3.0328 5.0178 C 0 0 0 0 0 0 0.2512 3.5381 6.3299 C 0 0 0 0 0 0 0.3800 4.9214 6.5392 C 0 0 0 0 0 0 0.4598 5.7897 5.4353 C 0 0 0 0 0 0 0.4134 5.3011 4.1131 C 0 0 0 0 0 0 0.4925 6.1835 3.0837 N 0 0 0 0 0 0 0.6489 7.8177 0.3938 C 0 0 0 0 0 0 1.2851 8.5357 1.1634 O 0 0 0 0 0 0 0.0052 8.3266 -0.6638 N 0 0 0 0 0 0 -0.0158 9.7388 -1.0148 C 0 0 0 0 0 0 -0.8211 9.9709 -2.3007 C 0 0 0 0 0 0 -0.8680 11.4513 -2.7036 C 0 0 0 0 0 0 -1.6636 11.6657 -3.9764 C 0 0 0 0 0 0 -1.0188 11.6256 -5.2304 C 0 0 0 0 0 0 -1.7594 11.8191 -6.4128 C 0 0 0 0 0 0 -3.1467 12.0520 -6.3455 C 0 0 0 0 0 0 -3.7935 12.0907 -5.0951 C 0 0 0 0 0 0 -3.0536 11.8974 -3.9123 C 0 0 0 0 0 0 0.4197 5.4608 -1.7263 N 0 0 0 0 0 0 -1.9414 -0.8990 3.1229 H 0 0 0 0 0 0 -3.0164 -1.5793 1.8758 H 0 0 0 0 0 0 -1.3091 -2.0009 1.9061 H 0 0 0 0 0 0 -3.9286 0.3570 2.7480 H 0 0 0 0 0 0 -5.1418 2.4780 2.8791 H 0 0 0 0 0 0 -4.3999 4.4396 1.5407 H 0 0 0 0 0 0 -2.4205 4.2550 0.0719 H 0 0 0 0 0 0 -0.7316 1.1433 -0.8456 H 0 0 0 0 0 0 0.1047 1.9691 4.8597 H 0 0 0 0 0 0 0.1900 2.8640 7.1719 H 0 0 0 0 0 0 0.4190 5.3191 7.5431 H 0 0 0 0 0 0 0.5602 6.8527 5.5991 H 0 0 0 0 0 0 -0.4903 7.6634 -1.2438 H 0 0 0 0 0 0 -0.4481 10.3053 -0.1878 H 0 0 0 0 0 0 1.0094 10.0928 -1.1396 H 0 0 0 0 0 0 -0.3860 9.3913 -3.1162 H 0 0 0 0 0 0 -1.8397 9.6035 -2.1673 H 0 0 0 0 0 0 -1.3096 12.0455 -1.9023 H 0 0 0 0 0 0 0.1433 11.8350 -2.8454 H 0 0 0 0 0 0 0.0450 11.4456 -5.2907 H 0 0 0 0 0 0 -1.2629 11.7887 -7.3718 H 0 0 0 0 0 0 -3.7144 12.2007 -7.2526 H 0 0 0 0 0 0 -4.8578 12.2688 -5.0430 H 0 0 0 0 0 0 -3.5574 11.9266 -2.9568 H 0 0 0 0 0 0 0.4703 4.5739 -2.2144 H 0 0 0 0 0 0 0.9268 6.2023 -2.1887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 11 15 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 24 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 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 2 0 0 0 24 26 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03890479 > 77.3377 > 9.62017e-05 > 1 $$$$ ZINC03890742 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.9268 8.6036 -5.9659 C 0 0 0 0 0 0 -0.7362 8.6288 -5.1957 O 0 0 0 0 0 0 -0.4321 7.5361 -4.4092 C 0 0 0 0 0 0 -1.2276 6.3640 -4.3535 C 0 0 0 0 0 0 -0.8699 5.2761 -3.5311 C 0 0 0 0 0 0 0.3032 5.3675 -2.7549 C 0 0 0 0 0 0 1.1022 6.5236 -2.8021 C 0 0 0 0 0 0 0.7453 7.6146 -3.6315 C 0 0 0 0 0 0 1.4876 8.7723 -3.7348 O 0 0 0 0 0 0 2.7209 8.8569 -3.0283 C 0 0 0 0 0 0 3.4641 10.1551 -3.2844 C 0 0 0 0 0 0 2.8515 11.2315 -3.9621 C 0 0 0 0 0 0 3.5649 12.4272 -4.1780 C 0 0 0 0 0 0 4.8905 12.5507 -3.7152 C 0 0 0 0 0 0 5.5140 11.4833 -3.0326 C 0 0 0 0 0 0 4.7897 10.2900 -2.8214 C 0 0 0 0 0 0 6.9290 11.6121 -2.5363 C 0 0 0 0 0 0 7.4439 10.6415 -1.9362 O 0 0 0 0 0 0 -1.7300 4.0791 -3.5313 C 0 0 0 0 0 0 -2.1285 3.3002 -2.5008 C 0 0 0 0 0 0 -1.9284 3.4828 -1.0763 C 0 0 0 0 0 0 -1.3743 4.3967 -0.4671 O 0 0 0 0 0 0 -2.5301 2.4181 -0.5173 N 0 0 0 0 0 0 -3.1262 1.6367 -1.4352 C 0 0 0 0 0 0 -3.7869 0.6215 -1.2314 O 0 0 0 0 0 0 -2.8791 2.1567 -2.6326 N 0 0 0 0 0 0 -2.7132 2.2544 0.9264 C 0 0 0 0 0 0 -4.0084 2.8744 1.4244 C 0 0 0 0 0 0 -4.0507 4.2427 1.7645 C 0 0 0 0 0 0 -5.2547 4.8237 2.2083 C 0 0 0 0 0 0 -6.4202 4.0401 2.3098 C 0 0 0 0 0 0 -6.3821 2.6754 1.9651 C 0 0 0 0 0 0 -5.1788 2.0929 1.5212 C 0 0 0 0 0 0 -7.8955 4.7515 2.8510 Cl 0 0 0 0 0 0 -1.9075 7.7996 -6.7026 H 0 0 0 0 0 0 -2.8088 8.4977 -5.3331 H 0 0 0 0 0 0 -2.0214 9.5445 -6.5079 H 0 0 0 0 0 0 -2.1277 6.2814 -4.9414 H 0 0 0 0 0 0 0.6130 4.5502 -2.1209 H 0 0 0 0 0 0 1.9905 6.5478 -2.1899 H 0 0 0 0 0 0 2.5418 8.7819 -1.9547 H 0 0 0 0 0 0 3.3745 8.0339 -3.3220 H 0 0 0 0 0 0 1.8360 11.1429 -4.3183 H 0 0 0 0 0 0 3.1001 13.2511 -4.6972 H 0 0 0 0 0 0 5.4465 13.4636 -3.8759 H 0 0 0 0 0 0 5.2727 9.4778 -2.2968 H 0 0 0 0 0 0 -2.0136 3.7559 -4.5218 H 0 0 0 0 0 0 -3.2031 1.7858 -3.5104 H 0 0 0 0 0 0 -2.6980 1.1929 1.1799 H 0 0 0 0 0 0 -1.8728 2.6945 1.4667 H 0 0 0 0 0 0 -3.1605 4.8516 1.6814 H 0 0 0 0 0 0 -5.2851 5.8715 2.4687 H 0 0 0 0 0 0 -7.2780 2.0770 2.0387 H 0 0 0 0 0 0 -5.1586 1.0471 1.2480 H 0 0 0 0 0 0 7.5430 12.6835 -2.7400 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 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 15 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 19 20 2 0 0 0 19 47 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 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03890742 > 20.0733 > 0.000102886 > 1 $$$$ ZINC03890751 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -1.8041 3.5878 -2.7197 C 0 0 0 0 0 0 -1.8125 3.7367 -1.1935 C 0 0 0 0 0 0 -1.1368 2.5610 -0.4794 C 0 0 0 0 0 0 -1.1981 2.7945 0.9196 O 0 0 0 0 0 0 -0.6197 1.8701 1.7621 C 0 0 0 0 0 0 -0.0064 0.6694 1.3308 C 0 0 0 0 0 0 0.5593 -0.2149 2.2685 C 0 0 0 0 0 0 0.5359 0.0823 3.6458 C 0 0 0 0 0 0 -0.0933 1.2716 4.0865 C 0 0 0 0 0 0 -0.6574 2.1540 3.1409 C 0 0 0 0 0 0 -0.1695 1.6203 5.5624 C 0 0 0 0 0 0 1.1233 -0.8848 4.5862 C 0 0 0 0 0 0 0.3031 -1.9147 4.8503 O 0 0 0 0 0 0 2.3464 -0.7923 5.1604 C 0 0 0 0 0 0 0.7926 -2.5704 5.3239 H 0 0 0 0 0 0 2.9456 -1.7430 6.1788 C 0 0 2 0 0 0 2.3201 -1.7163 7.0729 H 0 0 0 0 0 0 4.2454 -1.1563 6.5188 N 0 0 0 0 0 0 4.5327 -0.0323 5.8346 C 0 0 0 0 0 0 5.5397 0.6697 5.9394 O 0 0 0 0 0 0 3.3350 0.2678 4.9356 C 0 0 0 0 0 0 3.2572 1.2366 4.1787 O 0 0 0 0 0 0 5.1149 -1.8366 7.4893 C 0 0 0 0 0 0 6.4764 -2.2672 6.9591 C 0 0 0 0 0 0 7.5808 -1.3924 6.9705 C 0 0 0 0 0 0 8.8096 -1.8512 6.4686 C 0 0 0 0 0 0 8.8880 -3.1641 5.9761 C 0 0 0 0 0 0 7.8408 -4.0103 5.9686 N 0 0 0 0 0 0 6.6661 -3.5687 6.4538 C 0 0 0 0 0 0 3.0483 -3.1714 5.6561 C 0 0 0 0 0 0 3.8481 -3.4737 4.5314 C 0 0 0 0 0 0 3.9344 -4.7972 4.0600 C 0 0 0 0 0 0 3.2155 -5.8227 4.7023 C 0 0 0 0 0 0 2.4047 -5.5267 5.8180 C 0 0 0 0 0 0 2.3311 -4.2046 6.2964 C 0 0 0 0 0 0 1.6958 -6.5079 6.4609 O 0 0 0 0 0 0 0.8040 -7.2383 5.7181 C 0 0 0 0 0 0 -0.2520 -6.6111 5.0213 C 0 0 0 0 0 0 -1.1596 -7.3821 4.2687 C 0 0 0 0 0 0 -1.0185 -8.7825 4.2143 C 0 0 0 0 0 0 0.0293 -9.4116 4.9148 C 0 0 0 0 0 0 0.9369 -8.6400 5.6669 C 0 0 0 0 0 0 -2.2909 4.4394 -3.1957 H 0 0 0 0 0 0 -0.7854 3.5301 -3.1044 H 0 0 0 0 0 0 -2.3325 2.6863 -3.0309 H 0 0 0 0 0 0 -2.8410 3.8285 -0.8426 H 0 0 0 0 0 0 -1.3094 4.6636 -0.9158 H 0 0 0 0 0 0 -1.6505 1.6313 -0.7296 H 0 0 0 0 0 0 -0.0981 2.4782 -0.8038 H 0 0 0 0 0 0 0.0428 0.4015 0.2872 H 0 0 0 0 0 0 1.0195 -1.1298 1.9259 H 0 0 0 0 0 0 -1.1297 3.0684 3.4684 H 0 0 0 0 0 0 -0.5448 0.7749 6.1393 H 0 0 0 0 0 0 0.8174 1.8915 5.9371 H 0 0 0 0 0 0 -0.8384 2.4636 5.7356 H 0 0 0 0 0 0 5.2741 -1.1604 8.3307 H 0 0 0 0 0 0 4.6077 -2.7076 7.9070 H 0 0 0 0 0 0 7.4907 -0.3860 7.3531 H 0 0 0 0 0 0 9.6760 -1.2069 6.4549 H 0 0 0 0 0 0 9.8173 -3.5462 5.5800 H 0 0 0 0 0 0 5.8514 -4.2776 6.4377 H 0 0 0 0 0 0 4.4106 -2.6998 4.0276 H 0 0 0 0 0 0 4.5559 -5.0282 3.2065 H 0 0 0 0 0 0 3.2844 -6.8379 4.3383 H 0 0 0 0 0 0 1.7177 -3.9994 7.1621 H 0 0 0 0 0 0 -0.3656 -5.5379 5.0611 H 0 0 0 0 0 0 -1.9643 -6.8985 3.7340 H 0 0 0 0 0 0 -1.7150 -9.3741 3.6375 H 0 0 0 0 0 0 0.1369 -10.4859 4.8766 H 0 0 0 0 0 0 1.7395 -9.1223 6.2055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 3 49 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 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 11 54 1 0 0 0 11 55 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 56 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC03890751 > 16_R_18_14_30_17 > 22.6055 > 6.60773e-05 > 1 > 16_R_18_14_30_17 $$$$ ZINC03890823 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.4573 1.0340 3.1673 C 0 0 0 0 0 0 -4.6587 1.4756 2.5475 O 0 0 0 0 0 0 -4.6274 2.6664 1.8533 C 0 0 0 0 0 0 -5.7961 3.4489 1.9326 C 0 0 0 0 0 0 -5.8969 4.6894 1.2730 C 0 0 0 0 0 0 -4.8014 5.1465 0.5114 C 0 0 0 0 0 0 -3.6346 4.3672 0.4060 C 0 0 0 0 0 0 -3.5313 3.1153 1.0642 C 0 0 0 0 0 0 -2.4238 2.3030 0.9433 O 0 0 0 0 0 0 -1.2589 2.8071 0.2994 C 0 0 0 0 0 0 -0.1077 1.8215 0.3493 C 0 0 0 0 0 0 -0.3479 0.4318 0.4028 C 0 0 0 0 0 0 0.7330 -0.4712 0.4307 C 0 0 0 0 0 0 2.0560 0.0134 0.3977 C 0 0 0 0 0 0 2.3101 1.4009 0.3336 C 0 0 0 0 0 0 1.2195 2.2971 0.3076 C 0 0 0 0 0 0 3.7217 1.9205 0.2911 C 0 0 0 0 0 0 3.9020 3.1577 0.2292 O 0 0 0 0 0 0 -7.1423 5.4624 1.3879 C 0 0 0 0 0 0 -7.3144 6.5844 0.7811 N 0 0 0 0 0 0 -8.5970 7.0870 1.0029 N 0 0 2 0 0 0 -9.7070 7.1465 -0.3126 S 0 0 0 0 0 0 -11.0145 7.5037 0.2566 O 0 0 0 0 0 0 -9.0945 7.9748 -1.3613 O 0 0 0 0 0 0 -9.7581 5.4449 -0.8697 C 0 0 0 0 0 0 -8.8498 5.0045 -1.8520 C 0 0 0 0 0 0 -8.8642 3.6567 -2.2620 C 0 0 0 0 0 0 -9.7890 2.7561 -1.6918 C 0 0 0 0 0 0 -9.8028 1.4047 -2.0937 C 0 0 0 0 0 0 -10.7252 0.5067 -1.5222 C 0 0 0 0 0 0 -11.6376 0.9560 -0.5478 C 0 0 0 0 0 0 -11.6292 2.3044 -0.1409 C 0 0 0 0 0 0 -10.7070 3.2078 -0.7085 C 0 0 0 0 0 0 -10.6895 4.5568 -0.2992 C 0 0 0 0 0 0 -2.8455 1.8628 3.5276 H 0 0 0 0 0 0 -3.7054 0.4123 4.0271 H 0 0 0 0 0 0 -2.8664 0.4214 2.4862 H 0 0 0 0 0 0 -6.6232 3.0792 2.5204 H 0 0 0 0 0 0 -4.8500 6.0935 -0.0074 H 0 0 0 0 0 0 -2.8315 4.7526 -0.2029 H 0 0 0 0 0 0 -0.9432 3.7366 0.7766 H 0 0 0 0 0 0 -1.4688 3.0170 -0.7502 H 0 0 0 0 0 0 -1.3603 0.0575 0.4221 H 0 0 0 0 0 0 0.5537 -1.5345 0.4749 H 0 0 0 0 0 0 2.8930 -0.6704 0.4173 H 0 0 0 0 0 0 1.4231 3.3573 0.2556 H 0 0 0 0 0 0 -7.9372 5.0389 2.0064 H 0 0 0 0 0 0 -8.5442 8.0165 1.4171 H 0 0 0 0 0 0 -8.1378 5.7018 -2.2702 H 0 0 0 0 0 0 -8.1595 3.3189 -3.0082 H 0 0 0 0 0 0 -9.1052 1.0499 -2.8387 H 0 0 0 0 0 0 -10.7308 -0.5286 -1.8312 H 0 0 0 0 0 0 -12.3433 0.2648 -0.1103 H 0 0 0 0 0 0 -12.3316 2.6393 0.6086 H 0 0 0 0 0 0 -11.3745 4.9201 0.4528 H 0 0 0 0 0 0 4.6655 1.0992 0.3180 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 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 15 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 56 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 2 0 0 0 22 25 1 0 0 0 25 34 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03890823 > 25.0359 > 8.71112e-05 > 1 > 21_R_22_20_48 $$$$ ZINC03890892 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.7731 10.1942 -1.6320 C 0 0 0 0 0 0 -6.5667 9.6723 -2.4083 C 0 0 0 0 0 0 -6.0103 8.4018 -2.1001 C 0 0 0 0 0 0 -4.8959 7.9323 -2.8370 C 0 0 0 0 0 0 -4.3287 8.7190 -3.8543 C 0 0 0 0 0 0 -4.8790 9.9755 -4.1582 C 0 0 0 0 0 0 -5.9952 10.4520 -3.4467 C 0 0 0 0 0 0 -6.6457 11.9924 -3.8871 Cl 0 0 0 0 0 0 -6.6385 7.6113 -1.0959 N 0 0 0 0 0 0 -6.0977 6.6661 -0.2973 C 0 0 0 0 0 0 -4.9039 6.3763 -0.3320 O 0 0 0 0 0 0 -7.0638 6.0717 0.6285 C 0 0 0 0 0 0 -6.9609 4.8324 1.1634 C 0 0 0 0 0 0 -5.9934 3.7472 0.9089 C 0 0 0 0 0 0 -5.5129 3.4370 -0.3795 C 0 0 0 0 0 0 -4.6082 2.3770 -0.5697 C 0 0 0 0 0 0 -4.1540 1.5989 0.5249 C 0 0 0 0 0 0 -4.6156 1.9282 1.8293 C 0 0 0 0 0 0 -5.5379 2.9800 1.9986 C 0 0 0 0 0 0 -4.2464 1.2611 2.9775 O 0 0 0 0 0 0 -2.8875 0.8590 3.0947 C 0 0 0 0 0 0 -3.3081 0.5196 0.3721 O 0 0 0 0 0 0 -2.7882 0.2247 -0.9202 C 0 0 0 0 0 0 -1.8574 -0.9729 -0.9127 C 0 0 0 0 0 0 -1.9472 -1.9575 0.0947 C 0 0 0 0 0 0 -1.0868 -3.0727 0.0710 C 0 0 0 0 0 0 -0.1410 -3.2106 -0.9648 C 0 0 0 0 0 0 -0.0484 -2.2390 -1.9853 C 0 0 0 0 0 0 -0.9129 -1.1234 -1.9495 C 0 0 0 0 0 0 0.9529 -2.3894 -3.0985 C 0 0 0 0 0 0 0.9949 -1.5101 -3.9886 O 0 0 0 0 0 0 -8.1692 6.8883 1.0059 C 0 0 0 0 0 0 -9.0727 7.5720 1.2443 N 0 0 0 0 0 0 -7.7330 9.9072 -0.5813 H 0 0 0 0 0 0 -7.8299 11.2817 -1.6409 H 0 0 0 0 0 0 -8.6951 9.8050 -2.0639 H 0 0 0 0 0 0 -4.4622 6.9613 -2.6444 H 0 0 0 0 0 0 -3.4757 8.3517 -4.4064 H 0 0 0 0 0 0 -4.4477 10.5757 -4.9460 H 0 0 0 0 0 0 -7.6046 7.8463 -0.9287 H 0 0 0 0 0 0 -7.7332 4.5587 1.8682 H 0 0 0 0 0 0 -5.8406 3.9984 -1.2412 H 0 0 0 0 0 0 -4.2837 2.1761 -1.5787 H 0 0 0 0 0 0 -5.8868 3.2015 2.9960 H 0 0 0 0 0 0 -2.6121 0.8301 4.1485 H 0 0 0 0 0 0 -2.7398 -0.1439 2.6944 H 0 0 0 0 0 0 -2.2041 1.5481 2.5954 H 0 0 0 0 0 0 -2.2392 1.0866 -1.3033 H 0 0 0 0 0 0 -3.6015 0.0031 -1.6126 H 0 0 0 0 0 0 -2.6764 -1.8604 0.8846 H 0 0 0 0 0 0 -1.1504 -3.8261 0.8411 H 0 0 0 0 0 0 0.5222 -4.0637 -0.9943 H 0 0 0 0 0 0 -0.8377 -0.3857 -2.7359 H 0 0 0 0 0 0 1.7067 -3.3884 -3.0984 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 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 2 0 0 0 12 32 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 22 1 0 0 0 18 19 1 0 0 0 18 20 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 3 0 0 0 M CHG 1 54 -1 M END > ZINC03890892 > 30.7411 > 6.88203e-05 > 1 $$$$ ZINC03890893 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9616 -3.0350 -3.9160 C 0 0 0 0 0 0 -2.8070 -3.4231 -2.7052 C 0 0 0 0 0 0 -2.5498 -2.8278 -1.4411 C 0 0 0 0 0 0 -3.3298 -3.2066 -0.3214 C 0 0 0 0 0 0 -4.3651 -4.1476 -0.4571 C 0 0 0 0 0 0 -4.6223 -4.7316 -1.7087 C 0 0 0 0 0 0 -3.8475 -4.3801 -2.8290 C 0 0 0 0 0 0 -4.1992 -5.1559 -4.3337 Cl 0 0 0 0 0 0 -1.4672 -1.9073 -1.3399 N 0 0 0 0 0 0 -1.2673 -0.9092 -0.4511 C 0 0 0 0 0 0 -2.0603 -0.6600 0.4577 O 0 0 0 0 0 0 -0.0362 -0.1493 -0.6813 C 0 0 0 0 0 0 0.3098 0.8399 0.1741 C 0 0 0 0 0 0 1.5074 1.7015 0.1484 C 0 0 0 0 0 0 2.7410 1.2993 -0.4071 C 0 0 0 0 0 0 3.8382 2.1790 -0.4219 C 0 0 0 0 0 0 3.7264 3.4844 0.1150 C 0 0 0 0 0 0 2.4952 3.9004 0.6688 C 0 0 0 0 0 0 1.3974 3.0037 0.6784 C 0 0 0 0 0 0 2.4386 5.1830 1.1752 O 0 0 0 0 0 0 1.2265 5.6321 1.7593 C 0 0 0 0 0 0 4.7616 4.3953 0.1355 O 0 0 0 0 0 0 6.0273 4.0034 -0.3857 C 0 0 0 0 0 0 7.0786 5.0927 -0.2783 C 0 0 0 0 0 0 6.7605 6.3786 0.2105 C 0 0 0 0 0 0 7.7593 7.3687 0.2945 C 0 0 0 0 0 0 9.0774 7.0767 -0.1105 C 0 0 0 0 0 0 9.4090 5.7955 -0.6027 C 0 0 0 0 0 0 8.4003 4.8110 -0.6827 C 0 0 0 0 0 0 10.8153 5.4803 -1.0363 C 0 0 0 0 0 0 11.0661 4.3315 -1.4660 O 0 0 0 0 0 0 0.7340 -0.4894 -1.8329 C 0 0 0 0 0 0 1.2835 -0.8467 -2.7874 N 0 0 0 0 0 0 -0.9877 -3.5226 -3.8669 H 0 0 0 0 0 0 -2.4240 -3.3103 -4.8623 H 0 0 0 0 0 0 -1.8066 -1.9567 -3.9583 H 0 0 0 0 0 0 -3.1448 -2.7955 0.6601 H 0 0 0 0 0 0 -4.9561 -4.4265 0.4030 H 0 0 0 0 0 0 -5.4133 -5.4600 -1.8114 H 0 0 0 0 0 0 -0.7931 -1.9833 -2.0879 H 0 0 0 0 0 0 -0.3500 1.0344 1.0094 H 0 0 0 0 0 0 2.8865 0.3088 -0.8091 H 0 0 0 0 0 0 4.7629 1.8248 -0.8511 H 0 0 0 0 0 0 0.4476 3.3049 1.0912 H 0 0 0 0 0 0 0.4130 5.6394 1.0328 H 0 0 0 0 0 0 0.9451 5.0183 2.6158 H 0 0 0 0 0 0 1.3587 6.6536 2.1157 H 0 0 0 0 0 0 6.3968 3.1294 0.1530 H 0 0 0 0 0 0 5.9303 3.7372 -1.4393 H 0 0 0 0 0 0 5.7526 6.6091 0.5223 H 0 0 0 0 0 0 7.5195 8.3522 0.6684 H 0 0 0 0 0 0 9.8511 7.8293 -0.0500 H 0 0 0 0 0 0 8.6612 3.8328 -1.0610 H 0 0 0 0 0 0 11.6856 6.3758 -0.9530 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 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 2 0 0 0 12 32 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 22 1 0 0 0 18 19 1 0 0 0 18 20 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 3 0 0 0 M CHG 1 54 -1 M END > ZINC03890893 > 25.8507 > 0.000127045 > 1 $$$$ ZINC03892326 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 2.9343 -8.0694 2.4467 C 0 0 0 0 0 0 3.1831 -7.6111 1.1269 O 0 0 0 0 0 0 3.0152 -6.2691 0.8530 C 0 0 0 0 0 0 2.6033 -5.3182 1.8198 C 0 0 0 0 0 0 2.4507 -3.9638 1.4748 C 0 0 0 0 0 0 2.7087 -3.5369 0.1553 C 0 0 0 0 0 0 3.1204 -4.4800 -0.8124 C 0 0 0 0 0 0 3.2748 -5.8475 -0.4718 C 0 0 0 0 0 0 3.6722 -6.8172 -1.3700 O 0 0 0 0 0 0 3.9209 -6.4357 -2.7139 C 0 0 0 0 0 0 2.5543 -2.1592 -0.2000 N 0 0 0 0 0 0 1.4230 -1.8081 -0.8716 C 0 0 0 0 0 0 0.4694 -2.5721 -1.0477 O 0 0 0 0 0 0 1.3722 -0.4346 -1.4762 C 0 0 0 0 0 0 0.4061 -0.1211 -2.4594 C 0 0 0 0 0 0 0.3968 1.1469 -3.0674 C 0 0 0 0 0 0 1.3646 2.0988 -2.7039 C 0 0 0 0 0 0 2.3214 1.7908 -1.7187 C 0 0 0 0 0 0 2.3192 0.5284 -1.0726 C 0 0 0 0 0 0 3.2737 0.1604 0.0028 C 0 0 0 0 0 0 3.9523 1.0216 0.7992 C 0 0 0 0 0 0 3.8093 2.3974 0.8763 N 0 0 0 0 0 0 4.7410 3.1995 1.5231 N 0 0 0 0 0 0 4.8233 4.5067 1.2479 C 0 0 0 0 0 0 4.0862 5.0425 0.4192 O 0 0 0 0 0 0 5.8736 5.3248 2.0037 C 0 0 0 0 0 0 6.5969 4.4758 2.8940 O 0 0 0 0 0 0 7.5959 5.0369 3.6580 C 0 0 0 0 0 0 7.9484 6.4078 3.6318 C 0 0 0 0 0 0 8.9873 6.8914 4.4511 C 0 0 0 0 0 0 9.6981 6.0292 5.3142 C 0 0 0 0 0 0 9.3401 4.6639 5.3350 C 0 0 0 0 0 0 8.3033 4.1752 4.5173 C 0 0 0 0 0 0 10.7849 6.5411 6.1708 C 0 0 0 0 0 0 10.9158 6.1094 7.5105 C 0 0 0 0 0 0 11.9519 6.5968 8.3309 C 0 0 0 0 0 0 12.8762 7.5262 7.8198 C 0 0 0 0 0 0 12.7601 7.9654 6.4882 C 0 0 0 0 0 0 11.7213 7.4754 5.6726 C 0 0 0 0 0 0 3.5347 -1.2817 0.1805 C 0 0 0 0 0 0 4.5887 -1.6866 0.6836 O 0 0 0 0 0 0 3.1133 -9.1435 2.4926 H 0 0 0 0 0 0 3.6014 -7.5934 3.1664 H 0 0 0 0 0 0 1.8983 -7.8955 2.7404 H 0 0 0 0 0 0 2.3975 -5.6036 2.8391 H 0 0 0 0 0 0 2.1373 -3.2574 2.2297 H 0 0 0 0 0 0 3.3142 -4.1338 -1.8152 H 0 0 0 0 0 0 3.0283 -6.0178 -3.1814 H 0 0 0 0 0 0 4.7372 -5.7153 -2.7790 H 0 0 0 0 0 0 4.2118 -7.3153 -3.2879 H 0 0 0 0 0 0 -0.3248 -0.8603 -2.7590 H 0 0 0 0 0 0 -0.3397 1.3815 -3.8232 H 0 0 0 0 0 0 1.3773 3.0666 -3.1853 H 0 0 0 0 0 0 3.0673 2.5384 -1.4975 H 0 0 0 0 0 0 4.6457 0.6395 1.5385 H 0 0 0 0 0 0 3.1588 2.9020 0.2810 H 0 0 0 0 0 0 5.3471 2.7655 2.2069 H 0 0 0 0 0 0 6.5451 5.7825 1.2758 H 0 0 0 0 0 0 5.3644 6.1170 2.5544 H 0 0 0 0 0 0 7.4386 7.1142 2.9950 H 0 0 0 0 0 0 9.2330 7.9429 4.4216 H 0 0 0 0 0 0 9.8716 3.9770 5.9771 H 0 0 0 0 0 0 8.0509 3.1256 4.5491 H 0 0 0 0 0 0 10.2089 5.4030 7.9206 H 0 0 0 0 0 0 12.0355 6.2581 9.3534 H 0 0 0 0 0 0 13.6722 7.9009 8.4472 H 0 0 0 0 0 0 13.4691 8.6769 6.0902 H 0 0 0 0 0 0 11.6517 7.8153 4.6497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 40 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 M END > ZINC03892326 > 84.4066 > 7.57346e-05 > 1 $$$$ ZINC03892463 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -9.5737 8.7709 -0.1499 C 0 0 0 0 0 0 -8.2394 8.7114 0.6029 C 0 0 0 0 0 0 -7.8150 7.3384 0.8302 N 0 0 0 0 0 0 -8.1227 6.5613 1.9423 C 0 0 0 0 0 0 -8.8599 6.8021 3.1160 C 0 0 0 0 0 0 -8.9155 5.7925 4.1002 C 0 0 0 0 0 0 -8.2582 4.5559 3.9011 C 0 0 0 0 0 0 -7.5789 4.3129 2.6873 C 0 0 0 0 0 0 -7.4808 5.3113 1.7047 C 0 0 0 0 0 0 -6.8065 5.3200 0.4970 N 0 0 0 0 0 0 -7.0205 6.5549 0.0568 C 0 0 0 0 0 0 -6.3658 7.0606 -1.1863 C 0 0 0 0 0 0 -4.9353 8.0734 -0.7152 S 0 0 0 0 0 0 -3.6765 6.8656 -0.9507 C 0 0 0 0 0 0 -3.0324 6.7304 -2.1137 N 0 0 0 0 0 0 -2.0503 5.7732 -1.9033 N 0 0 0 0 0 0 -2.1700 5.3924 -0.6251 C 0 0 0 0 0 0 -3.1728 6.0485 -0.0076 N 0 0 0 0 0 0 -3.5945 5.9109 1.3400 C 0 0 0 0 0 0 -3.6402 7.0366 2.1939 C 0 0 0 0 0 0 -4.0793 6.9003 3.5258 C 0 0 0 0 0 0 -4.4584 5.6361 4.0165 C 0 0 0 0 0 0 -4.3908 4.5077 3.1784 C 0 0 0 0 0 0 -3.9710 4.6428 1.8419 C 0 0 0 0 0 0 -3.9230 3.5504 1.0436 F 0 0 0 0 0 0 -1.2454 4.4062 0.0282 C 0 0 0 0 0 0 -1.5070 3.1340 -0.5484 O 0 0 0 0 0 0 -0.7973 2.0489 -0.0860 C 0 0 0 0 0 0 0.1974 2.1105 0.9205 C 0 0 0 0 0 0 0.8717 0.9439 1.3321 C 0 0 0 0 0 0 0.5682 -0.3088 0.7450 C 0 0 0 0 0 0 -0.4183 -0.3632 -0.2576 C 0 0 0 0 0 0 -1.0945 0.8017 -0.6664 C 0 0 0 0 0 0 1.1794 -1.4951 1.0869 O 0 0 0 0 0 0 2.0846 -1.4887 2.1805 C 0 0 0 0 0 0 -8.2422 3.5131 4.9838 C 0 0 0 0 0 0 -7.5531 2.4846 4.8022 O 0 0 0 0 0 0 -9.8892 9.8033 -0.3016 H 0 0 0 0 0 0 -9.5004 8.2969 -1.1288 H 0 0 0 0 0 0 -10.3607 8.2620 0.4084 H 0 0 0 0 0 0 -8.3317 9.2091 1.5689 H 0 0 0 0 0 0 -7.4668 9.2527 0.0581 H 0 0 0 0 0 0 -9.3484 7.7474 3.2810 H 0 0 0 0 0 0 -9.4387 5.9434 5.0359 H 0 0 0 0 0 0 -7.0914 3.3583 2.5583 H 0 0 0 0 0 0 -7.0735 7.6569 -1.7607 H 0 0 0 0 0 0 -6.0586 6.2245 -1.8164 H 0 0 0 0 0 0 -3.3582 8.0123 1.8269 H 0 0 0 0 0 0 -4.1413 7.7650 4.1703 H 0 0 0 0 0 0 -4.8249 5.5234 5.0281 H 0 0 0 0 0 0 -4.7063 3.5424 3.5519 H 0 0 0 0 0 0 -1.3835 4.3960 1.1087 H 0 0 0 0 0 0 -0.2176 4.7087 -0.1765 H 0 0 0 0 0 0 0.4624 3.0400 1.3987 H 0 0 0 0 0 0 1.6195 1.0381 2.1037 H 0 0 0 0 0 0 -0.6650 -1.3106 -0.7131 H 0 0 0 0 0 0 -1.8554 0.7400 -1.4308 H 0 0 0 0 0 0 2.9580 -0.8700 1.9703 H 0 0 0 0 0 0 1.6035 -1.1382 3.0948 H 0 0 0 0 0 0 2.4363 -2.5042 2.3620 H 0 0 0 0 0 0 -8.8877 3.7295 6.0327 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 45 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 46 1 0 0 0 12 47 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 26 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 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03892463 > -3.56953 > 0.00010467 > 1 $$$$ ZINC03892650 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.7564 -8.0092 2.7401 C 0 0 0 0 0 0 1.1008 -6.6435 2.7013 C 0 0 0 0 0 0 1.7766 -5.5490 2.1251 C 0 0 0 0 0 0 1.1676 -4.2796 2.0970 C 0 0 0 0 0 0 -0.1231 -4.0985 2.6420 C 0 0 0 0 0 0 -0.7886 -5.1916 3.2366 C 0 0 0 0 0 0 -0.1805 -6.4613 3.2600 C 0 0 0 0 0 0 -0.7765 -2.7564 2.6117 C 0 0 0 0 0 0 -1.0553 -2.1302 1.5108 N 0 0 0 0 0 0 -0.8991 -2.7514 0.2624 C 0 0 0 0 0 0 -0.1511 -2.2609 -0.7279 N 0 3 0 0 0 0 -0.1446 -2.9874 -1.8768 C 0 0 0 0 0 0 -0.8887 -4.1156 -1.8109 N 0 0 0 0 0 0 -1.6680 -4.2201 -0.2821 S 0 0 0 0 0 0 0.5533 -2.6216 -3.1776 C 0 0 0 0 0 0 -0.0622 -0.9920 -3.7333 S 0 0 0 0 0 0 -1.3071 -0.7370 -2.9925 O 0 0 0 0 0 0 1.0660 -0.0633 -3.6007 O 0 0 0 0 0 0 -0.4446 -1.2114 -5.4674 C 0 0 0 0 0 0 0.5489 -0.9693 -6.4360 C 0 0 0 0 0 0 0.2616 -1.1924 -7.7972 C 0 0 0 0 0 0 -1.0123 -1.6611 -8.1835 C 0 0 0 0 0 0 -1.9993 -1.9099 -7.2059 C 0 0 0 0 0 0 -1.7157 -1.6876 -5.8438 C 0 0 0 0 0 0 -1.3207 -1.8960 -9.6486 C 0 0 0 0 0 0 0.6703 -1.0918 -0.5324 C 0 0 0 0 0 0 0.0701 0.1625 -0.2782 C 0 0 0 0 0 0 0.8812 1.2948 -0.0730 C 0 0 0 0 0 0 2.2839 1.1741 -0.1151 C 0 0 0 0 0 0 2.8822 -0.0776 -0.3596 C 0 0 0 0 0 0 2.0784 -1.2156 -0.5672 C 0 0 0 0 0 0 -1.0443 -2.2491 3.8708 N 0 0 0 0 0 0 -1.6461 -1.1205 4.2938 C 0 0 0 0 0 0 -1.3219 0.1382 3.7384 C 0 0 0 0 0 0 -1.9539 1.3057 4.2079 C 0 0 0 0 0 0 -2.9101 1.2239 5.2377 C 0 0 0 0 0 0 -3.2316 -0.0264 5.7992 C 0 0 0 0 0 0 -2.5997 -1.1949 5.3312 C 0 0 0 0 0 0 2.3043 -8.1382 3.6741 H 0 0 0 0 0 0 1.0109 -8.8022 2.6700 H 0 0 0 0 0 0 2.4561 -8.1345 1.9132 H 0 0 0 0 0 0 2.7698 -5.6807 1.7186 H 0 0 0 0 0 0 1.7075 -3.4418 1.6815 H 0 0 0 0 0 0 -1.7758 -5.0693 3.6607 H 0 0 0 0 0 0 -0.7000 -7.2957 3.7113 H 0 0 0 0 0 0 1.6373 -2.5735 -3.0947 H 0 0 0 0 0 0 0.3023 -3.3474 -3.9510 H 0 0 0 0 0 0 1.5213 -0.6034 -6.1375 H 0 0 0 0 0 0 1.0192 -0.9979 -8.5441 H 0 0 0 0 0 0 -2.9772 -2.2667 -7.4993 H 0 0 0 0 0 0 -2.4718 -1.8712 -5.0938 H 0 0 0 0 0 0 -2.3792 -1.7351 -9.8567 H 0 0 0 0 0 0 -0.7505 -1.2159 -10.2826 H 0 0 0 0 0 0 -1.0684 -2.9187 -9.9303 H 0 0 0 0 0 0 -1.0066 0.2654 -0.2498 H 0 0 0 0 0 0 0.4291 2.2601 0.1110 H 0 0 0 0 0 0 2.9033 2.0479 0.0384 H 0 0 0 0 0 0 3.9607 -0.1567 -0.3868 H 0 0 0 0 0 0 2.5544 -2.1701 -0.7397 H 0 0 0 0 0 0 -0.8789 -2.8755 4.6465 H 0 0 0 0 0 0 -0.5834 0.2210 2.9545 H 0 0 0 0 0 0 -1.7031 2.2664 3.7818 H 0 0 0 0 0 0 -3.3949 2.1200 5.5994 H 0 0 0 0 0 0 -3.9646 -0.0877 6.5911 H 0 0 0 0 0 0 -2.8656 -2.1434 5.7756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 32 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 26 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 46 1 0 0 0 15 47 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 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 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M CHG 1 11 1 M END > ZINC03892650 > 25.9789 > 8.57316e-05 > 1 $$$$ ZINC03892728 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.3594 0.7322 -1.1972 C 0 0 0 0 0 0 2.6356 0.4818 -0.0019 O 0 0 0 0 0 0 3.0654 -0.5432 0.8152 C 0 0 0 0 0 0 4.3470 -1.1353 0.7131 C 0 0 0 0 0 0 4.7336 -2.1737 1.5867 C 0 0 0 0 0 0 3.8690 -2.5775 2.6217 C 0 0 0 0 0 0 2.5850 -2.0100 2.7187 C 0 0 0 0 0 0 2.1644 -1.0328 1.7931 C 0 0 0 0 0 0 0.8686 -0.5824 1.8647 O 0 0 0 0 0 0 0.0000 -0.8513 0.8472 C 0 0 0 0 0 0 0.3394 -1.3997 -0.2028 O 0 0 0 0 0 0 -1.4052 -0.4426 1.1711 C 0 0 0 0 0 0 -1.7538 -0.1551 2.5176 C 0 0 0 0 0 0 -3.0671 0.2065 2.8718 C 0 0 0 0 0 0 -4.0615 0.2882 1.8839 C 0 0 0 0 0 0 -3.7348 0.0100 0.5456 C 0 0 0 0 0 0 -2.4229 -0.3522 0.1787 C 0 0 0 0 0 0 -2.1102 -0.6942 -1.7945 Br 0 0 0 0 0 0 6.0057 -2.8775 1.3623 C 0 0 0 0 0 0 6.2250 -3.6463 0.3497 N 0 0 0 0 0 0 5.1803 -3.9417 -0.4719 N 0 0 0 0 0 0 5.2686 -4.5698 -1.6511 C 0 0 0 0 0 0 6.3250 -4.9711 -2.1359 O 0 0 0 0 0 0 3.9589 -4.7456 -2.4274 C 0 0 0 0 0 0 3.0756 -5.9009 -1.8965 C 0 0 0 0 0 0 1.7914 -5.4540 -1.3478 N 0 0 0 0 0 0 1.6273 -4.8016 -0.1907 C 0 0 0 0 0 0 2.5732 -4.4585 0.5147 O 0 0 0 0 0 0 0.2102 -4.5792 0.2517 C 0 0 0 0 0 0 -0.8200 -4.3292 -0.6852 C 0 0 0 0 0 0 -2.1344 -4.0739 -0.2464 C 0 0 0 0 0 0 -2.4297 -4.0608 1.1299 C 0 0 0 0 0 0 -1.4092 -4.3003 2.0694 C 0 0 0 0 0 0 -0.0947 -4.5545 1.6310 C 0 0 0 0 0 0 2.8144 1.4578 -1.8008 H 0 0 0 0 0 0 4.3436 1.1521 -0.9863 H 0 0 0 0 0 0 3.4718 -0.1743 -1.7942 H 0 0 0 0 0 0 5.0442 -0.8288 -0.0521 H 0 0 0 0 0 0 4.1563 -3.3733 3.2940 H 0 0 0 0 0 0 1.8989 -2.3661 3.4725 H 0 0 0 0 0 0 -1.0196 -0.2180 3.3076 H 0 0 0 0 0 0 -3.3107 0.4191 3.9034 H 0 0 0 0 0 0 -5.0713 0.5660 2.1494 H 0 0 0 0 0 0 -4.4964 0.0774 -0.2174 H 0 0 0 0 0 0 6.8045 -2.7301 2.0897 H 0 0 0 0 0 0 4.2569 -3.7240 -0.1040 H 0 0 0 0 0 0 3.4187 -3.7980 -2.4347 H 0 0 0 0 0 0 4.2203 -4.9422 -3.4679 H 0 0 0 0 0 0 2.8676 -6.5954 -2.7106 H 0 0 0 0 0 0 3.6031 -6.4866 -1.1397 H 0 0 0 0 0 0 0.9495 -5.7264 -1.8314 H 0 0 0 0 0 0 -0.6069 -4.2925 -1.7435 H 0 0 0 0 0 0 -2.9120 -3.8664 -0.9676 H 0 0 0 0 0 0 -3.4363 -3.8551 1.4642 H 0 0 0 0 0 0 -1.6331 -4.2827 3.1261 H 0 0 0 0 0 0 0.6888 -4.7256 2.3558 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 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 19 20 2 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 22 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 27 1 0 0 0 26 51 1 0 0 0 27 28 2 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 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03892728 > 24.1062 > 0.00010245 > 1 $$$$ ZINC03892753 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.6803 9.1360 -0.1650 C 0 0 0 0 0 0 7.0442 7.7842 -0.4913 C 0 0 0 0 0 0 7.5609 6.8232 0.4175 O 0 0 0 0 0 0 7.1830 5.5017 0.2878 C 0 0 0 0 0 0 6.2098 5.0720 -0.6510 C 0 0 0 0 0 0 5.8281 3.7200 -0.7283 C 0 0 0 0 0 0 6.3999 2.7649 0.1342 C 0 0 0 0 0 0 7.3723 3.1864 1.0633 C 0 0 0 0 0 0 7.7765 4.5375 1.1466 C 0 0 0 0 0 0 8.8072 4.9059 2.1371 N 0 3 0 0 0 0 8.7830 4.3272 3.2199 O 0 0 0 0 0 0 9.6603 5.7317 1.8278 O 0 5 0 0 0 0 6.0031 1.3534 0.0714 C 0 0 0 0 0 0 4.7028 0.7769 -0.0858 C 0 0 0 0 0 0 4.9600 -0.5698 -0.1037 C 0 0 0 0 0 0 6.3182 -0.7586 0.0508 N 0 0 0 0 0 0 6.9459 0.4304 0.1688 N 0 0 0 0 0 0 7.0456 -1.9780 0.1036 C 0 0 0 0 0 0 6.4643 -3.1833 -0.3556 C 0 0 0 0 0 0 7.1866 -4.3918 -0.2985 C 0 0 0 0 0 0 8.4963 -4.4084 0.2168 C 0 0 0 0 0 0 9.0853 -3.2143 0.6730 C 0 0 0 0 0 0 8.3642 -2.0055 0.6157 C 0 0 0 0 0 0 3.4447 1.4769 -0.2068 C 0 0 0 0 0 0 2.2344 0.9906 -0.5706 C 0 0 0 0 0 0 2.0256 -0.3757 -0.9250 C 0 0 0 0 0 0 1.8217 -1.4799 -1.2099 N 0 0 0 0 0 0 1.0775 1.8883 -0.6222 C 0 0 0 0 0 0 1.1350 3.1037 -0.4336 O 0 0 0 0 0 0 -0.0910 1.2856 -0.9026 N 0 0 0 0 0 0 -1.3876 1.9495 -0.9719 C 0 0 1 0 0 0 -1.4184 2.7297 -0.2076 H 0 0 0 0 0 0 -1.5885 2.6088 -2.3454 C 0 0 0 0 0 0 -2.5057 0.9610 -0.6764 C 0 0 0 0 0 0 -2.5398 -0.3022 -1.3106 C 0 0 0 0 0 0 -3.5780 -1.2109 -1.0279 C 0 0 0 0 0 0 -4.5899 -0.8628 -0.1132 C 0 0 0 0 0 0 -4.5653 0.3962 0.5163 C 0 0 0 0 0 0 -3.5275 1.3058 0.2342 C 0 0 0 0 0 0 7.3179 9.9128 -0.8382 H 0 0 0 0 0 0 7.4480 9.4400 0.8559 H 0 0 0 0 0 0 8.7655 9.0880 -0.2596 H 0 0 0 0 0 0 7.2820 7.5061 -1.5193 H 0 0 0 0 0 0 5.9598 7.8568 -0.3948 H 0 0 0 0 0 0 5.7316 5.7637 -1.3273 H 0 0 0 0 0 0 5.0936 3.4178 -1.4607 H 0 0 0 0 0 0 7.8244 2.4582 1.7220 H 0 0 0 0 0 0 4.2967 -1.4156 -0.1928 H 0 0 0 0 0 0 5.4664 -3.1988 -0.7660 H 0 0 0 0 0 0 6.7357 -5.3073 -0.6534 H 0 0 0 0 0 0 9.0503 -5.3353 0.2597 H 0 0 0 0 0 0 10.0912 -3.2224 1.0671 H 0 0 0 0 0 0 8.8294 -1.0970 0.9706 H 0 0 0 0 0 0 3.4747 2.5290 0.0426 H 0 0 0 0 0 0 -0.1190 0.2827 -1.0135 H 0 0 0 0 0 0 -2.5502 3.1209 -2.3911 H 0 0 0 0 0 0 -0.8153 3.3512 -2.5457 H 0 0 0 0 0 0 -1.5667 1.8755 -3.1519 H 0 0 0 0 0 0 -1.7781 -0.5797 -2.0247 H 0 0 0 0 0 0 -3.6002 -2.1751 -1.5154 H 0 0 0 0 0 0 -5.3867 -1.5600 0.1030 H 0 0 0 0 0 0 -5.3436 0.6647 1.2162 H 0 0 0 0 0 0 -3.5199 2.2693 0.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 17 2 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 48 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 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 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03892753 > 31_S_30_34_33_32 > 35.1236 > 0.000104361 > 1 > 31_S_30_34_33_32 $$$$ ZINC03892754 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.5344 14.2405 -3.9986 C 0 0 0 0 0 0 -0.8477 12.8790 -4.1156 C 0 0 0 0 0 0 0.5453 13.0696 -3.9168 O 0 0 0 0 0 0 1.3968 11.9894 -4.0355 C 0 0 0 0 0 0 0.9302 10.6653 -4.2412 C 0 0 0 0 0 0 1.8301 9.5868 -4.3231 C 0 0 0 0 0 0 3.2159 9.8001 -4.1926 C 0 0 0 0 0 0 3.6840 11.1148 -3.9956 C 0 0 0 0 0 0 2.7959 12.2112 -3.9230 C 0 0 0 0 0 0 3.3572 13.5620 -3.7245 N 0 3 0 0 0 0 4.3351 13.6653 -2.9889 O 0 0 0 0 0 0 2.8587 14.5071 -4.3275 O 0 5 0 0 0 0 4.1646 8.6831 -4.2656 C 0 0 0 0 0 0 4.0787 7.3739 -3.6941 C 0 0 0 0 0 0 5.2331 6.7712 -4.1235 C 0 0 0 0 0 0 5.9467 7.6792 -4.8788 N 0 0 0 0 0 0 5.2848 8.8533 -4.9485 N 0 0 0 0 0 0 7.2033 7.5091 -5.5198 C 0 0 0 0 0 0 7.7274 6.2142 -5.7439 C 0 0 0 0 0 0 8.9756 6.0485 -6.3762 C 0 0 0 0 0 0 9.7120 7.1738 -6.7918 C 0 0 0 0 0 0 9.1980 8.4663 -6.5769 C 0 0 0 0 0 0 7.9500 8.6329 -5.9452 C 0 0 0 0 0 0 3.0112 6.8454 -2.8762 C 0 0 0 0 0 0 2.7904 5.5664 -2.4898 C 0 0 0 0 0 0 3.6383 4.4857 -2.8760 C 0 0 0 0 0 0 4.3152 3.5895 -3.1600 N 0 0 0 0 0 0 1.6359 5.2528 -1.6434 C 0 0 0 0 0 0 0.8208 6.0863 -1.2472 O 0 0 0 0 0 0 1.5132 3.9548 -1.3155 N 0 0 0 0 0 0 0.4329 3.3843 -0.5188 C 0 0 2 0 0 0 -0.4913 3.9166 -0.7559 H 0 0 0 0 0 0 0.7173 3.5535 0.9817 C 0 0 0 0 0 0 0.2300 1.9180 -0.8704 C 0 0 0 0 0 0 -1.0716 1.4240 -1.1024 C 0 0 0 0 0 0 -1.2700 0.0687 -1.4307 C 0 0 0 0 0 0 -0.1680 -0.8023 -1.5255 C 0 0 0 0 0 0 1.1326 -0.3184 -1.2882 C 0 0 0 0 0 0 1.3319 1.0366 -0.9599 C 0 0 0 0 0 0 -1.1491 14.9357 -4.7449 H 0 0 0 0 0 0 -2.6106 14.1510 -4.1460 H 0 0 0 0 0 0 -1.3646 14.6795 -3.0152 H 0 0 0 0 0 0 -1.0396 12.4558 -5.1029 H 0 0 0 0 0 0 -1.2514 12.1994 -3.3637 H 0 0 0 0 0 0 -0.1217 10.4442 -4.3361 H 0 0 0 0 0 0 1.4490 8.5902 -4.4924 H 0 0 0 0 0 0 4.7471 11.2891 -3.9054 H 0 0 0 0 0 0 5.6240 5.7821 -3.9446 H 0 0 0 0 0 0 7.1799 5.3331 -5.4464 H 0 0 0 0 0 0 9.3673 5.0559 -6.5455 H 0 0 0 0 0 0 10.6689 7.0463 -7.2776 H 0 0 0 0 0 0 9.7591 9.3325 -6.8964 H 0 0 0 0 0 0 7.5689 9.6315 -5.7863 H 0 0 0 0 0 0 2.3016 7.5766 -2.5132 H 0 0 0 0 0 0 2.1701 3.2841 -1.6862 H 0 0 0 0 0 0 1.6320 3.0402 1.2792 H 0 0 0 0 0 0 0.8208 4.6057 1.2493 H 0 0 0 0 0 0 -0.0991 3.1454 1.5783 H 0 0 0 0 0 0 -1.9256 2.0825 -1.0319 H 0 0 0 0 0 0 -2.2686 -0.3034 -1.6095 H 0 0 0 0 0 0 -0.3206 -1.8422 -1.7767 H 0 0 0 0 0 0 1.9778 -0.9885 -1.3552 H 0 0 0 0 0 0 2.3351 1.3886 -0.7679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 17 2 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 48 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 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 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03892754 > 31_R_30_34_33_32 > 35.1513 > 5.82464e-05 > 1 > 31_R_30_34_33_32 $$$$ ZINC03892755 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.8571 11.9307 1.6028 C 0 0 0 0 0 0 5.5050 10.6314 0.8772 C 0 0 0 0 0 0 5.9467 9.5456 1.6786 O 0 0 0 0 0 0 5.6898 8.2536 1.2653 C 0 0 0 0 0 0 5.0881 7.9553 0.0154 C 0 0 0 0 0 0 4.8703 6.6231 -0.3816 C 0 0 0 0 0 0 5.2492 5.5563 0.4556 C 0 0 0 0 0 0 5.8523 5.8482 1.6957 C 0 0 0 0 0 0 6.0688 7.1797 2.1156 C 0 0 0 0 0 0 6.6884 7.4123 3.4355 N 0 3 0 0 0 0 7.5593 6.6271 3.7992 O 0 0 0 0 0 0 6.2782 8.3383 4.1280 O 0 5 0 0 0 0 5.0261 4.1635 0.0508 C 0 0 0 0 0 0 3.8976 3.5801 -0.6072 C 0 0 0 0 0 0 4.2675 2.2687 -0.7489 C 0 0 0 0 0 0 5.5212 2.1048 -0.1983 N 0 0 0 0 0 0 5.9687 3.2721 0.3103 N 0 0 0 0 0 0 6.3023 0.9229 -0.1145 C 0 0 0 0 0 0 6.0549 -0.1615 -0.9876 C 0 0 0 0 0 0 6.8274 -1.3368 -0.9015 C 0 0 0 0 0 0 7.8541 -1.4383 0.0564 C 0 0 0 0 0 0 8.1109 -0.3619 0.9264 C 0 0 0 0 0 0 7.3397 0.8138 0.8404 C 0 0 0 0 0 0 2.6819 4.2499 -1.0139 C 0 0 0 0 0 0 1.7628 3.9844 -1.9750 C 0 0 0 0 0 0 0.6200 4.8360 -2.0639 C 0 0 0 0 0 0 -0.3307 5.4921 -2.1366 N 0 0 0 0 0 0 1.8511 2.9029 -2.9615 C 0 0 0 0 0 0 2.8877 2.3394 -3.3085 O 0 0 0 0 0 0 0.6715 2.5626 -3.5086 N 0 0 0 0 0 0 0.4685 1.5134 -4.5009 C 0 0 2 0 0 0 1.1425 0.6847 -4.2717 H 0 0 0 0 0 0 0.7956 2.0278 -5.9116 C 0 0 0 0 0 0 -0.9582 0.9903 -4.4314 C 0 0 0 0 0 0 -2.0537 1.8837 -4.4067 C 0 0 0 0 0 0 -3.3710 1.3900 -4.3392 C 0 0 0 0 0 0 -3.6024 0.0019 -4.2992 C 0 0 0 0 0 0 -2.5159 -0.8929 -4.3305 C 0 0 0 0 0 0 -1.1980 -0.4002 -4.3982 C 0 0 0 0 0 0 6.9330 12.0098 1.7606 H 0 0 0 0 0 0 5.5365 12.8000 1.0288 H 0 0 0 0 0 0 5.3732 11.9746 2.5788 H 0 0 0 0 0 0 5.9957 10.6115 -0.0970 H 0 0 0 0 0 0 4.4261 10.5795 0.7222 H 0 0 0 0 0 0 4.7919 8.7343 -0.6700 H 0 0 0 0 0 0 4.4272 6.4215 -1.3461 H 0 0 0 0 0 0 6.1509 5.0348 2.3422 H 0 0 0 0 0 0 3.7386 1.4333 -1.1801 H 0 0 0 0 0 0 5.2833 -0.0995 -1.7401 H 0 0 0 0 0 0 6.6352 -2.1596 -1.5749 H 0 0 0 0 0 0 8.4478 -2.3390 0.1212 H 0 0 0 0 0 0 8.9007 -0.4344 1.6600 H 0 0 0 0 0 0 7.5466 1.6338 1.5133 H 0 0 0 0 0 0 2.4332 5.1151 -0.4150 H 0 0 0 0 0 0 -0.1717 3.0158 -3.1885 H 0 0 0 0 0 0 1.8308 2.3637 -5.9814 H 0 0 0 0 0 0 0.6595 1.2388 -6.6519 H 0 0 0 0 0 0 0.1530 2.8614 -6.1961 H 0 0 0 0 0 0 -1.8936 2.9514 -4.4505 H 0 0 0 0 0 0 -4.2054 2.0766 -4.3219 H 0 0 0 0 0 0 -4.6133 -0.3764 -4.2485 H 0 0 0 0 0 0 -2.6939 -1.9584 -4.3035 H 0 0 0 0 0 0 -0.3726 -1.0972 -4.4229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 17 2 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 48 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 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 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03892755 > 31_R_30_34_33_32 > 40.011 > 9.99035e-05 > 1 > 31_R_30_34_33_32 $$$$ ZINC03892826 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -5.3021 -6.3256 -5.6253 C 0 0 0 0 0 0 -4.5595 -6.1265 -4.2985 C 0 0 0 0 0 0 -3.8137 -4.7894 -4.2313 C 0 0 0 0 0 0 -3.1646 -4.7059 -2.9718 O 0 0 0 0 0 0 -2.4464 -3.5661 -2.6758 C 0 0 0 0 0 0 -2.2786 -2.4819 -3.5722 C 0 0 0 0 0 0 -1.5301 -1.3510 -3.1942 C 0 0 0 0 0 0 -0.9399 -1.2735 -1.9170 C 0 0 0 0 0 0 -1.0935 -2.3582 -1.0288 C 0 0 0 0 0 0 -1.8447 -3.4926 -1.4002 C 0 0 0 0 0 0 -2.0117 -4.6387 -0.4215 C 0 0 0 0 0 0 -0.1427 -0.0885 -1.5532 C 0 0 0 0 0 0 0.8931 0.1030 -2.3872 O 0 0 0 0 0 0 -0.3170 0.7146 -0.4741 C 0 0 0 0 0 0 1.2844 0.9402 -2.1873 H 0 0 0 0 0 0 0.5851 1.8589 -0.0487 C 0 0 2 0 0 0 1.5673 1.4432 0.1833 H 0 0 0 0 0 0 0.0010 2.3566 1.1999 N 0 0 0 0 0 0 -1.1338 1.7276 1.5591 C 0 0 0 0 0 0 -1.8130 1.9290 2.5671 O 0 0 0 0 0 0 -1.4036 0.6493 0.5115 C 0 0 0 0 0 0 -2.3812 -0.0996 0.5242 O 0 0 0 0 0 0 0.6331 3.4863 1.8958 C 0 0 0 0 0 0 -0.2386 4.7249 2.0570 C 0 0 0 0 0 0 -1.1106 4.8731 3.1537 C 0 0 0 0 0 0 -1.8867 6.0400 3.2451 C 0 0 0 0 0 0 -1.7618 7.0124 2.2394 C 0 0 0 0 0 0 -0.9256 6.8837 1.1921 N 0 0 0 0 0 0 -0.1809 5.7661 1.1095 C 0 0 0 0 0 0 0.7158 2.9357 -1.1203 C 0 0 0 0 0 0 -0.4172 3.6513 -1.5678 C 0 0 0 0 0 0 -0.2814 4.6448 -2.5555 C 0 0 0 0 0 0 0.9832 4.9224 -3.1075 C 0 0 0 0 0 0 2.1173 4.2039 -2.6746 C 0 0 0 0 0 0 1.9813 3.2199 -1.6768 C 0 0 0 0 0 0 3.3595 4.4571 -3.1953 O 0 0 0 0 0 0 3.5170 4.3321 -4.5518 C 0 0 0 0 0 0 3.2463 3.1115 -5.2081 C 0 0 0 0 0 0 3.4202 3.0038 -6.6019 C 0 0 0 0 0 0 3.8703 4.1136 -7.3436 C 0 0 0 0 0 0 4.1485 5.3302 -6.6903 C 0 0 0 0 0 0 3.9741 5.4373 -5.2965 C 0 0 0 0 0 0 -5.8212 -7.2843 -5.6398 H 0 0 0 0 0 0 -6.0453 -5.5433 -5.7822 H 0 0 0 0 0 0 -4.6124 -6.3084 -6.4697 H 0 0 0 0 0 0 -3.8506 -6.9422 -4.1524 H 0 0 0 0 0 0 -5.2691 -6.1847 -3.4723 H 0 0 0 0 0 0 -4.5196 -3.9654 -4.3485 H 0 0 0 0 0 0 -3.0811 -4.7331 -5.0381 H 0 0 0 0 0 0 -2.7130 -2.4916 -4.5593 H 0 0 0 0 0 0 -1.4075 -0.5356 -3.8916 H 0 0 0 0 0 0 -0.6385 -2.3158 -0.0508 H 0 0 0 0 0 0 -1.6025 -5.5564 -0.8444 H 0 0 0 0 0 0 -1.5057 -4.4403 0.5231 H 0 0 0 0 0 0 -3.0697 -4.8005 -0.2135 H 0 0 0 0 0 0 0.9313 3.1462 2.8889 H 0 0 0 0 0 0 1.5596 3.7699 1.3942 H 0 0 0 0 0 0 -1.1885 4.1067 3.9113 H 0 0 0 0 0 0 -2.5710 6.1854 4.0676 H 0 0 0 0 0 0 -2.3470 7.9193 2.2783 H 0 0 0 0 0 0 0.4822 5.7013 0.2595 H 0 0 0 0 0 0 -1.3960 3.4551 -1.1524 H 0 0 0 0 0 0 -1.1478 5.1988 -2.8883 H 0 0 0 0 0 0 1.0841 5.6866 -3.8648 H 0 0 0 0 0 0 2.8638 2.6912 -1.3457 H 0 0 0 0 0 0 2.9029 2.2575 -4.6435 H 0 0 0 0 0 0 3.2091 2.0694 -7.1014 H 0 0 0 0 0 0 4.0043 4.0310 -8.4127 H 0 0 0 0 0 0 4.4969 6.1812 -7.2574 H 0 0 0 0 0 0 4.1891 6.3695 -4.7949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 3 49 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 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 11 53 1 0 0 0 11 54 1 0 0 0 11 55 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 56 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC03892826 > 16_R_18_14_30_17 > 19.0007 > 5.9244e-05 > 1 > 16_R_18_14_30_17 $$$$ ZINC03892853 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.0044 -2.8007 -6.4911 C 0 0 0 0 0 0 -4.6917 -2.4729 -5.8104 C 0 0 0 0 0 0 -4.1137 -1.1951 -5.9569 C 0 0 0 0 0 0 -2.8942 -0.8926 -5.3215 C 0 0 0 0 0 0 -2.2453 -1.8690 -4.5322 C 0 0 0 0 0 0 -2.8174 -3.1547 -4.4003 C 0 0 0 0 0 0 -4.0373 -3.4528 -5.0366 C 0 0 0 0 0 0 -1.0371 -1.5474 -3.8408 N 0 0 0 0 0 0 0.1397 -1.7399 -4.4993 C 0 0 0 0 0 0 0.2221 -2.1550 -5.6597 O 0 0 0 0 0 0 1.3912 -1.4181 -3.7355 C 0 0 0 0 0 0 2.6699 -1.5812 -4.3122 C 0 0 0 0 0 0 3.8238 -1.2718 -3.5663 C 0 0 0 0 0 0 3.7000 -0.8001 -2.2453 C 0 0 0 0 0 0 2.4246 -0.6375 -1.6702 C 0 0 0 0 0 0 1.2659 -0.9455 -2.4119 C 0 0 0 0 0 0 0.0114 -0.7738 -1.8209 N 0 0 0 0 0 0 -1.0587 -1.0552 -2.5029 C 0 0 0 0 0 0 -2.7550 -0.8590 -1.8447 S 0 0 0 0 0 0 -2.4455 -0.2588 -0.1518 C 0 0 0 0 0 0 -3.7196 -0.0049 0.6565 C 0 0 0 0 0 0 -3.6534 0.6142 1.7154 O 0 0 0 0 0 0 -4.8659 -0.4880 0.1535 N 0 0 0 0 0 0 -6.0940 -0.3093 0.6930 N 0 0 0 0 0 0 -7.0734 -0.7857 0.0152 C 0 0 0 0 0 0 -8.4558 -0.6832 0.4151 C 0 0 0 0 0 0 -9.4799 -1.0663 -0.3803 C 0 0 0 0 0 0 -9.4434 -1.5477 -1.7774 C 0 0 0 0 0 0 -8.7280 -0.8371 -2.7682 C 0 0 0 0 0 0 -8.6838 -1.3013 -4.0949 C 0 0 0 0 0 0 -9.3669 -2.4786 -4.4445 C 0 0 0 0 0 0 -10.0958 -3.1857 -3.4698 C 0 0 0 0 0 0 -10.1445 -2.7269 -2.1284 C 0 0 0 0 0 0 -10.8381 -3.3752 -1.1266 O 0 0 0 0 0 0 -11.5621 -4.5516 -1.4549 C 0 0 0 0 0 0 -6.5543 -1.8946 -6.7464 H 0 0 0 0 0 0 -5.8216 -3.3608 -7.4085 H 0 0 0 0 0 0 -6.6353 -3.4049 -5.8385 H 0 0 0 0 0 0 -4.6007 -0.4412 -6.5586 H 0 0 0 0 0 0 -2.4627 0.0913 -5.4384 H 0 0 0 0 0 0 -2.3271 -3.9137 -3.8076 H 0 0 0 0 0 0 -4.4678 -4.4382 -4.9296 H 0 0 0 0 0 0 2.7658 -1.9437 -5.3265 H 0 0 0 0 0 0 4.8022 -1.3966 -4.0077 H 0 0 0 0 0 0 4.5840 -0.5621 -1.6717 H 0 0 0 0 0 0 2.3389 -0.2741 -0.6560 H 0 0 0 0 0 0 -1.8340 -0.9851 0.3839 H 0 0 0 0 0 0 -1.8737 0.6685 -0.1999 H 0 0 0 0 0 0 -4.8350 -0.9833 -0.7262 H 0 0 0 0 0 0 -6.9074 -1.3216 -0.9201 H 0 0 0 0 0 0 -8.6656 -0.3059 1.4057 H 0 0 0 0 0 0 -10.4756 -0.9897 0.0338 H 0 0 0 0 0 0 -8.2182 0.0806 -2.5138 H 0 0 0 0 0 0 -8.1329 -0.7499 -4.8434 H 0 0 0 0 0 0 -9.3400 -2.8370 -5.4634 H 0 0 0 0 0 0 -10.6118 -4.0812 -3.7791 H 0 0 0 0 0 0 -12.0573 -4.9293 -0.5604 H 0 0 0 0 0 0 -12.3345 -4.3504 -2.1984 H 0 0 0 0 0 0 -10.9007 -5.3377 -1.8214 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03892853 > 40.9458 > 6.92681e-05 > 1 $$$$ ZINC03892854 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.3858 2.5620 -0.5921 C 0 0 0 0 0 0 1.0715 1.8478 -0.3533 C 0 0 0 0 0 0 1.0609 0.6011 0.3038 C 0 0 0 0 0 0 -0.1558 -0.0684 0.5329 C 0 0 0 0 0 0 -1.3745 0.5116 0.1124 C 0 0 0 0 0 0 -1.3615 1.7577 -0.5542 C 0 0 0 0 0 0 -0.1418 2.4221 -0.7851 C 0 0 0 0 0 0 -2.6134 -0.1469 0.3833 N 0 0 0 0 0 0 -3.1649 -0.8913 -0.6159 C 0 0 0 0 0 0 -2.6893 -0.9843 -1.7521 O 0 0 0 0 0 0 -4.4281 -1.6289 -0.2792 C 0 0 0 0 0 0 -5.0828 -2.4430 -1.2294 C 0 0 0 0 0 0 -6.2633 -3.1259 -0.8779 C 0 0 0 0 0 0 -6.7888 -2.9958 0.4220 C 0 0 0 0 0 0 -6.1359 -2.1835 1.3694 C 0 0 0 0 0 0 -4.9540 -1.4973 1.0232 C 0 0 0 0 0 0 -4.3274 -0.6922 1.9777 N 0 0 0 0 0 0 -3.2368 -0.0590 1.6627 C 0 0 0 0 0 0 -2.3529 1.0559 2.8148 S 0 0 0 0 0 0 -3.3554 0.9015 4.3288 C 0 0 0 0 0 0 -2.8257 1.7074 5.5157 C 0 0 0 0 0 0 -3.2773 1.4989 6.6393 O 0 0 0 0 0 0 -1.8818 2.6254 5.2612 N 0 0 0 0 0 0 -1.2771 3.4027 6.1917 N 0 0 0 0 0 0 -0.3900 4.2476 5.7968 C 0 0 0 0 0 0 0.0269 4.4970 4.4271 C 0 0 0 0 0 0 1.0087 5.3897 4.1873 C 0 0 0 0 0 0 1.5309 5.7800 2.8598 C 0 0 0 0 0 0 0.8678 5.3950 1.6702 C 0 0 0 0 0 0 1.3685 5.7714 0.4113 C 0 0 0 0 0 0 2.5507 6.5238 0.3246 C 0 0 0 0 0 0 3.2282 6.9023 1.4974 C 0 0 0 0 0 0 2.7291 6.5365 2.7740 C 0 0 0 0 0 0 3.3578 6.8819 3.9544 O 0 0 0 0 0 0 4.5613 7.6332 3.8912 C 0 0 0 0 0 0 2.2908 3.3151 -1.3746 H 0 0 0 0 0 0 2.7164 3.0571 0.3215 H 0 0 0 0 0 0 3.1573 1.8551 -0.8984 H 0 0 0 0 0 0 1.9872 0.1526 0.6335 H 0 0 0 0 0 0 -0.1492 -1.0238 1.0379 H 0 0 0 0 0 0 -2.2847 2.2071 -0.8911 H 0 0 0 0 0 0 -0.1439 3.3724 -1.2983 H 0 0 0 0 0 0 -4.6789 -2.5448 -2.2274 H 0 0 0 0 0 0 -6.7639 -3.7493 -1.6050 H 0 0 0 0 0 0 -7.6941 -3.5191 0.6936 H 0 0 0 0 0 0 -6.5467 -2.0883 2.3645 H 0 0 0 0 0 0 -4.3765 1.2216 4.1204 H 0 0 0 0 0 0 -3.4022 -0.1485 4.6195 H 0 0 0 0 0 0 -1.5495 2.7442 4.3152 H 0 0 0 0 0 0 0.1212 4.8641 6.5378 H 0 0 0 0 0 0 -0.4473 3.9724 3.6148 H 0 0 0 0 0 0 1.4675 5.8953 5.0265 H 0 0 0 0 0 0 -0.0427 4.8179 1.7012 H 0 0 0 0 0 0 0.8454 5.4796 -0.4874 H 0 0 0 0 0 0 2.9392 6.8120 -0.6415 H 0 0 0 0 0 0 4.1336 7.4784 1.3874 H 0 0 0 0 0 0 4.9237 7.8157 4.9027 H 0 0 0 0 0 0 5.3421 7.0919 3.3552 H 0 0 0 0 0 0 4.4018 8.6036 3.4193 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03892854 > 33.4709 > 0.000114954 > 1 $$$$ ZINC03892855 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.8815 5.0159 -3.7571 C 0 0 0 0 0 0 -4.7093 3.5531 -3.3313 C 0 0 0 0 0 0 -5.7901 3.0908 -2.3483 C 0 0 0 0 0 0 -5.5440 1.7299 -2.0296 O 0 0 0 0 0 0 -6.3550 1.1161 -1.1014 C 0 0 0 0 0 0 -6.0290 -0.2076 -0.7484 C 0 0 0 0 0 0 -6.7943 -0.9115 0.1987 C 0 0 0 0 0 0 -7.9017 -0.2950 0.8214 C 0 0 0 0 0 0 -8.2488 1.0212 0.4542 C 0 0 0 0 0 0 -7.4813 1.7255 -0.4952 C 0 0 0 0 0 0 -8.7119 -1.0042 1.8301 C 0 0 0 0 0 0 -8.2524 -1.6476 2.8491 N 0 0 0 0 0 0 -6.9232 -1.6058 3.1235 N 0 0 0 0 0 0 -6.3204 -2.2954 4.1035 C 0 0 0 0 0 0 -6.9188 -3.0539 4.8634 O 0 0 0 0 0 0 -4.8161 -2.0939 4.2753 C 0 0 0 0 0 0 -3.9411 -1.5654 2.7655 S 0 0 0 0 0 0 -2.2400 -1.3434 3.4076 C 0 0 0 0 0 0 -1.9193 -1.5525 4.6502 N 0 0 0 0 0 0 -0.5973 -1.3691 5.0618 C 0 0 0 0 0 0 -0.2565 -1.5999 6.4102 C 0 0 0 0 0 0 1.0706 -1.4227 6.8472 C 0 0 0 0 0 0 2.0646 -1.0137 5.9375 C 0 0 0 0 0 0 1.7296 -0.7818 4.5893 C 0 0 0 0 0 0 0.3987 -0.9596 4.1515 C 0 0 0 0 0 0 0.0037 -0.7208 2.7235 C 0 0 0 0 0 0 0.8597 -0.3601 1.9090 O 0 0 0 0 0 0 -1.3086 -0.9224 2.4140 N 0 0 0 0 0 0 -1.7058 -0.6828 1.0632 C 0 0 0 0 0 0 -1.5679 -1.7006 0.0926 C 0 0 0 0 0 0 -1.9366 -1.4566 -1.2441 C 0 0 0 0 0 0 -2.4423 -0.1959 -1.6209 C 0 0 0 0 0 0 -2.5906 0.8169 -0.6516 C 0 0 0 0 0 0 -2.2230 0.5773 0.6860 C 0 0 0 0 0 0 -2.8263 0.0709 -3.0620 C 0 0 0 0 0 0 -4.8315 5.6857 -2.8981 H 0 0 0 0 0 0 -4.0974 5.3122 -4.4545 H 0 0 0 0 0 0 -5.8410 5.1732 -4.2507 H 0 0 0 0 0 0 -3.7271 3.4222 -2.8758 H 0 0 0 0 0 0 -4.7265 2.9132 -4.2143 H 0 0 0 0 0 0 -6.7769 3.1990 -2.8014 H 0 0 0 0 0 0 -5.7558 3.7047 -1.4466 H 0 0 0 0 0 0 -5.1786 -0.6896 -1.2077 H 0 0 0 0 0 0 -6.5268 -1.9311 0.4394 H 0 0 0 0 0 0 -9.1008 1.5049 0.9105 H 0 0 0 0 0 0 -7.7777 2.7337 -0.7407 H 0 0 0 0 0 0 -9.7946 -0.9693 1.7030 H 0 0 0 0 0 0 -6.3687 -1.0128 2.5220 H 0 0 0 0 0 0 -4.3770 -3.0267 4.6308 H 0 0 0 0 0 0 -4.6647 -1.3515 5.0592 H 0 0 0 0 0 0 -1.0131 -1.9149 7.1147 H 0 0 0 0 0 0 1.3257 -1.6016 7.8817 H 0 0 0 0 0 0 3.0831 -0.8779 6.2723 H 0 0 0 0 0 0 2.4933 -0.4677 3.8912 H 0 0 0 0 0 0 -1.1659 -2.6659 0.3653 H 0 0 0 0 0 0 -1.8186 -2.2386 -1.9804 H 0 0 0 0 0 0 -2.9853 1.7829 -0.9326 H 0 0 0 0 0 0 -2.3294 1.3671 1.4155 H 0 0 0 0 0 0 -2.2348 -0.5406 -3.7437 H 0 0 0 0 0 0 -3.8803 -0.1554 -3.2232 H 0 0 0 0 0 0 -2.6592 1.1168 -3.3194 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 28 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03892855 > 39.9055 > 8.98031e-05 > 1 $$$$ ZINC03892859 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.1144 7.5237 3.0790 C 0 0 0 0 0 0 -1.2188 7.9967 2.0829 O 0 0 0 0 0 0 -1.7031 8.1630 0.8046 C 0 0 0 0 0 0 -0.7794 8.5645 -0.1810 C 0 0 0 0 0 0 -1.1845 8.7577 -1.5156 C 0 0 0 0 0 0 -2.5304 8.5481 -1.8802 C 0 0 0 0 0 0 -3.4642 8.1501 -0.9013 C 0 0 0 0 0 0 -3.0552 7.9590 0.4322 C 0 0 0 0 0 0 -2.9490 8.7381 -3.2164 N 0 0 0 0 0 0 -3.8468 9.6319 -3.6759 C 0 0 0 0 0 0 -4.0576 9.4458 -4.9872 N 0 0 0 0 0 0 -3.2490 8.3869 -5.3788 N 0 0 0 0 0 0 -2.6067 7.9930 -4.2780 C 0 0 0 0 0 0 -1.4765 6.6467 -4.2068 S 0 0 0 0 0 0 -2.3625 5.5056 -5.3167 C 0 0 0 0 0 0 -1.9918 4.0387 -5.1085 C 0 0 0 0 0 0 -1.9958 3.2637 -6.0627 O 0 0 0 0 0 0 -1.6951 3.6601 -3.8565 N 0 0 0 0 0 0 -1.3157 2.4095 -3.5029 N 0 0 0 0 0 0 -1.0193 2.1263 -2.2805 C 0 0 0 0 0 0 -1.0656 2.9332 -1.0621 C 0 0 0 0 0 0 -0.6597 2.3894 0.1073 C 0 0 0 0 0 0 -0.5603 3.0397 1.4243 C 0 0 0 0 0 0 0.0044 4.3244 1.5885 C 0 0 0 0 0 0 0.0953 4.9092 2.8659 C 0 0 0 0 0 0 -0.3814 4.2161 3.9941 C 0 0 0 0 0 0 -0.9438 2.9349 3.8415 C 0 0 0 0 0 0 -1.0294 2.3500 2.5627 C 0 0 0 0 0 0 -1.7418 4.8167 -1.0744 Br 0 0 0 0 0 0 -4.5402 10.6613 -2.8995 C 0 0 0 0 0 0 -3.8565 11.4372 -1.9362 C 0 0 0 0 0 0 -4.5445 12.4137 -1.1893 C 0 0 0 0 0 0 -5.9199 12.6251 -1.4037 C 0 0 0 0 0 0 -6.6064 11.8620 -2.3676 C 0 0 0 0 0 0 -5.9179 10.8848 -3.1130 C 0 0 0 0 0 0 -2.9319 8.2260 3.2469 H 0 0 0 0 0 0 -2.5232 6.5469 2.8158 H 0 0 0 0 0 0 -1.5781 7.4115 4.0211 H 0 0 0 0 0 0 0.2538 8.7209 0.0925 H 0 0 0 0 0 0 -0.4575 9.0599 -2.2557 H 0 0 0 0 0 0 -4.4985 7.9874 -1.1680 H 0 0 0 0 0 0 -3.7993 7.6509 1.1502 H 0 0 0 0 0 0 -2.1710 5.7913 -6.3515 H 0 0 0 0 0 0 -3.4368 5.5986 -5.1549 H 0 0 0 0 0 0 -1.6995 4.3524 -3.1151 H 0 0 0 0 0 0 -0.6630 1.1141 -2.0852 H 0 0 0 0 0 0 -0.3264 1.3605 0.1112 H 0 0 0 0 0 0 0.3841 4.8694 0.7366 H 0 0 0 0 0 0 0.5280 5.8935 2.9754 H 0 0 0 0 0 0 -0.3130 4.6659 4.9742 H 0 0 0 0 0 0 -1.3087 2.3991 4.7058 H 0 0 0 0 0 0 -1.4636 1.3660 2.4598 H 0 0 0 0 0 0 -2.7995 11.2907 -1.7690 H 0 0 0 0 0 0 -4.0155 13.0031 -0.4541 H 0 0 0 0 0 0 -6.4473 13.3762 -0.8331 H 0 0 0 0 0 0 -7.6605 12.0274 -2.5384 H 0 0 0 0 0 0 -6.4472 10.3033 -3.8551 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 30 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 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 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC03892859 > 31.962 > 8.3745e-05 > 1 $$$$ ZINC03892877 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.2704 9.0542 3.7916 C 0 0 0 0 0 0 -1.2321 8.7393 2.6438 C 0 0 0 0 0 0 -0.5309 8.8683 1.4143 O 0 0 0 0 0 0 -1.2549 8.8041 0.2437 C 0 0 0 0 0 0 -0.5681 9.1031 -0.9501 C 0 0 0 0 0 0 -1.2340 9.0898 -2.1908 C 0 0 0 0 0 0 -2.6058 8.7691 -2.2500 C 0 0 0 0 0 0 -3.2989 8.4500 -1.0640 C 0 0 0 0 0 0 -2.6291 8.4649 0.1744 C 0 0 0 0 0 0 -3.2944 8.7882 -3.4843 N 0 0 0 0 0 0 -4.3118 9.5983 -3.8421 C 0 0 0 0 0 0 -4.7663 9.2617 -5.0570 N 0 0 0 0 0 0 -3.9944 8.1950 -5.4945 N 0 0 0 0 0 0 -3.1262 7.9425 -4.5136 C 0 0 0 0 0 0 -1.9317 6.6512 -4.5408 S 0 0 0 0 0 0 -2.9209 5.3950 -5.4165 C 0 0 0 0 0 0 -2.4698 3.9618 -5.1432 C 0 0 0 0 0 0 -2.5683 3.1079 -6.0220 O 0 0 0 0 0 0 -1.9984 3.7021 -3.9153 N 0 0 0 0 0 0 -1.5292 2.4995 -3.5080 N 0 0 0 0 0 0 -1.0549 2.3451 -2.3190 C 0 0 0 0 0 0 -0.9653 3.2684 -1.1889 C 0 0 0 0 0 0 -0.3699 2.8622 -0.0455 C 0 0 0 0 0 0 -0.1142 3.6592 1.1646 C 0 0 0 0 0 0 0.4351 4.9590 1.0983 C 0 0 0 0 0 0 0.6767 5.6953 2.2726 C 0 0 0 0 0 0 0.3709 5.1392 3.5287 C 0 0 0 0 0 0 -0.1714 3.8423 3.6059 C 0 0 0 0 0 0 -0.4093 3.1056 2.4286 C 0 0 0 0 0 0 -1.7237 5.1195 -1.2774 Br 0 0 0 0 0 0 -4.9015 10.6861 -3.0622 C 0 0 0 0 0 0 -6.2961 10.8836 -3.0626 C 0 0 0 0 0 0 -6.8383 11.9323 -2.2971 C 0 0 0 0 0 0 -5.9630 12.7519 -1.5649 C 0 0 0 0 0 0 -4.6277 12.5786 -1.5613 N 0 0 0 0 0 0 -4.1142 11.5729 -2.2994 C 0 0 0 0 0 0 0.5817 8.3756 3.7921 H 0 0 0 0 0 0 0.1133 10.0712 3.7082 H 0 0 0 0 0 0 -0.7713 8.9630 4.7553 H 0 0 0 0 0 0 -2.0729 9.4338 2.6830 H 0 0 0 0 0 0 -1.6206 7.7252 2.7501 H 0 0 0 0 0 0 0.4813 9.3558 -0.9087 H 0 0 0 0 0 0 -0.6885 9.3315 -3.0917 H 0 0 0 0 0 0 -4.3482 8.1950 -1.0967 H 0 0 0 0 0 0 -3.1929 8.2114 1.0587 H 0 0 0 0 0 0 -2.8886 5.5954 -6.4879 H 0 0 0 0 0 0 -3.9646 5.4701 -5.1102 H 0 0 0 0 0 0 -1.9304 4.4580 -3.2422 H 0 0 0 0 0 0 -0.6323 1.3680 -2.0818 H 0 0 0 0 0 0 0.0091 1.8511 0.0140 H 0 0 0 0 0 0 0.6837 5.4007 0.1442 H 0 0 0 0 0 0 1.0956 6.6887 2.2018 H 0 0 0 0 0 0 0.5548 5.7055 4.4303 H 0 0 0 0 0 0 -0.4049 3.4115 4.5688 H 0 0 0 0 0 0 -0.8273 2.1121 2.5014 H 0 0 0 0 0 0 -6.9437 10.2375 -3.6381 H 0 0 0 0 0 0 -7.9034 12.1094 -2.2750 H 0 0 0 0 0 0 -6.3444 13.5668 -0.9675 H 0 0 0 0 0 0 -3.0385 11.4810 -2.2774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC03892877 > 1.13417 > 0.000142165 > 1 $$$$ ZINC03892880 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.0638 0.2344 1.7721 C 0 0 0 0 0 0 -1.5908 1.0333 0.5607 C 0 0 0 0 0 0 -2.1369 0.9740 -0.6768 C 0 0 0 0 0 0 -3.3195 0.2106 -1.1131 C 0 0 0 0 0 0 -3.3112 -0.3738 -2.3978 C 0 0 0 0 0 0 -4.4131 -1.1237 -2.8537 C 0 0 0 0 0 0 -5.5379 -1.2969 -2.0258 C 0 0 0 0 0 0 -5.5578 -0.7179 -0.7432 C 0 0 0 0 0 0 -4.4540 0.0306 -0.2899 C 0 0 0 0 0 0 -0.4568 1.9249 0.7426 C 0 0 0 0 0 0 0.1728 2.1039 1.8479 N 0 0 0 0 0 0 1.2081 2.9788 1.8363 N 0 0 0 0 0 0 1.9571 3.2836 2.9061 C 0 0 0 0 0 0 1.7787 2.7903 4.0171 O 0 0 0 0 0 0 3.0865 4.2933 2.7013 C 0 0 0 0 0 0 3.0573 5.1538 1.0889 S 0 0 0 0 0 0 4.4622 6.2010 1.3076 C 0 0 0 0 0 0 5.3005 6.1571 2.3452 N 0 0 0 0 0 0 6.2686 7.1203 2.0972 N 0 0 0 0 0 0 5.9520 7.6958 0.9291 C 0 0 0 0 0 0 4.8353 7.1378 0.4221 N 0 0 0 0 0 0 4.2095 7.4366 -0.8083 C 0 0 0 0 0 0 4.8749 7.1636 -2.0230 C 0 0 0 0 0 0 4.2582 7.4768 -3.2497 C 0 0 0 0 0 0 2.9770 8.0617 -3.2663 C 0 0 0 0 0 0 2.3110 8.3346 -2.0555 C 0 0 0 0 0 0 2.9257 8.0239 -0.8271 C 0 0 0 0 0 0 6.7550 8.7614 0.3289 C 0 0 0 0 0 0 6.1512 9.8916 -0.2583 C 0 0 0 0 0 0 6.9435 10.8948 -0.8451 C 0 0 0 0 0 0 8.3564 10.7870 -0.8491 C 0 0 0 0 0 0 8.9691 9.6615 -0.2509 C 0 0 0 0 0 0 8.1605 8.6560 0.3347 C 0 0 0 0 0 0 10.3475 9.6092 -0.2795 O 0 0 0 0 0 0 10.9992 8.5443 0.3964 C 0 0 0 0 0 0 9.1915 11.7312 -1.4093 O 0 0 0 0 0 0 8.6131 12.8888 -1.9921 C 0 0 0 0 0 0 -2.7935 0.8069 2.3450 H 0 0 0 0 0 0 -2.5170 -0.7099 1.4712 H 0 0 0 0 0 0 -1.2403 -0.0212 2.4406 H 0 0 0 0 0 0 -1.7012 1.5679 -1.4690 H 0 0 0 0 0 0 -2.4511 -0.2552 -3.0405 H 0 0 0 0 0 0 -4.3935 -1.5687 -3.8379 H 0 0 0 0 0 0 -6.3838 -1.8724 -2.3734 H 0 0 0 0 0 0 -6.4202 -0.8458 -0.1053 H 0 0 0 0 0 0 -4.4937 0.4795 0.6910 H 0 0 0 0 0 0 -0.1614 2.4627 -0.1603 H 0 0 0 0 0 0 1.4158 3.4381 0.9609 H 0 0 0 0 0 0 3.0336 5.0312 3.5027 H 0 0 0 0 0 0 4.0350 3.7672 2.8145 H 0 0 0 0 0 0 5.8599 6.7185 -2.0190 H 0 0 0 0 0 0 4.7697 7.2695 -4.1790 H 0 0 0 0 0 0 2.5051 8.3017 -4.2088 H 0 0 0 0 0 0 1.3281 8.7836 -2.0693 H 0 0 0 0 0 0 2.4093 8.2380 0.0980 H 0 0 0 0 0 0 5.0765 9.9976 -0.2599 H 0 0 0 0 0 0 6.4410 11.7412 -1.2865 H 0 0 0 0 0 0 8.5974 7.7841 0.7974 H 0 0 0 0 0 0 12.0782 8.6774 0.3187 H 0 0 0 0 0 0 10.7451 8.5289 1.4572 H 0 0 0 0 0 0 10.7540 7.5798 -0.0497 H 0 0 0 0 0 0 7.9651 12.6316 -2.8310 H 0 0 0 0 0 0 8.0473 13.4646 -1.2586 H 0 0 0 0 0 0 9.4060 13.5317 -2.3742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 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 20 28 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03892880 > 35.1513 > 0.000109993 > 1 $$$$ ZINC03892901 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -11.9046 4.1440 -4.1888 C 0 0 0 0 0 0 -12.2745 4.1427 -2.8296 C 0 0 0 0 0 0 -11.3756 3.6659 -1.8556 C 0 0 0 0 0 0 -10.1042 3.1890 -2.2363 C 0 0 0 0 0 0 -9.7372 3.1915 -3.5978 C 0 0 0 0 0 0 -10.6357 3.6675 -4.5726 C 0 0 0 0 0 0 -9.1393 2.6701 -1.1826 C 0 0 0 0 0 0 -9.5324 1.3518 -0.7174 N 0 0 0 0 0 0 -10.2624 1.0629 0.4282 C 0 0 0 0 0 0 -10.8190 1.8415 1.4610 C 0 0 0 0 0 0 -11.5563 1.2103 2.4830 C 0 0 0 0 0 0 -11.7349 -0.1892 2.4645 C 0 0 0 0 0 0 -11.1613 -0.9661 1.4347 C 0 0 0 0 0 0 -10.4073 -0.3522 0.4096 C 0 0 0 0 0 0 -9.7651 -0.9169 -0.6733 N 0 0 0 0 0 0 -9.2318 0.1542 -1.2667 C 0 0 0 0 0 0 -8.2481 0.0079 -2.7206 S 0 0 0 0 0 0 -7.0823 -1.2518 -2.1169 C 0 0 0 0 0 0 -5.6282 -0.8035 -2.1978 C 0 0 0 0 0 0 -4.8918 -1.2667 -3.0721 O 0 0 0 0 0 0 -5.2188 0.0661 -1.2653 N 0 0 0 0 0 0 -3.9778 0.6037 -1.1843 N 0 0 0 0 0 0 -3.7610 1.1273 -0.0339 C 0 0 0 0 0 0 -2.7654 2.1598 0.2338 C 0 0 0 0 0 0 -1.5368 2.2072 -0.4590 C 0 0 0 0 0 0 -0.6007 3.2190 -0.1667 C 0 0 0 0 0 0 -0.8942 4.1871 0.8139 C 0 0 0 0 0 0 -2.1281 4.1520 1.4934 C 0 0 0 0 0 0 -3.0752 3.1509 1.1992 C 0 0 0 0 0 0 -4.2839 3.1625 1.8602 O 0 0 0 0 0 0 -5.3796 3.6949 1.1006 C 0 0 0 0 0 0 -6.6392 2.8104 1.1785 C 0 0 0 0 0 0 -6.6473 1.7193 0.5551 O 0 0 0 0 0 0 -12.5938 4.5073 -4.9363 H 0 0 0 0 0 0 -13.2471 4.5044 -2.5310 H 0 0 0 0 0 0 -11.6593 3.6598 -0.8129 H 0 0 0 0 0 0 -8.7663 2.8199 -3.8940 H 0 0 0 0 0 0 -10.3490 3.6625 -5.6137 H 0 0 0 0 0 0 -9.1211 3.3563 -0.3363 H 0 0 0 0 0 0 -8.1180 2.6307 -1.5632 H 0 0 0 0 0 0 -10.6199 2.9031 1.4864 H 0 0 0 0 0 0 -11.9611 1.8021 3.2920 H 0 0 0 0 0 0 -12.2929 -0.6694 3.2553 H 0 0 0 0 0 0 -11.2750 -2.0374 1.4228 H 0 0 0 0 0 0 -7.2154 -2.1582 -2.7060 H 0 0 0 0 0 0 -7.2899 -1.5214 -1.0816 H 0 0 0 0 0 0 -5.8835 0.4572 -0.5819 H 0 0 0 0 0 0 -4.3960 0.8546 0.8115 H 0 0 0 0 0 0 -1.3159 1.4625 -1.2104 H 0 0 0 0 0 0 0.3404 3.2497 -0.6956 H 0 0 0 0 0 0 -0.1777 4.9626 1.0407 H 0 0 0 0 0 0 -2.3619 4.8999 2.2365 H 0 0 0 0 0 0 -5.6155 4.6863 1.4877 H 0 0 0 0 0 0 -5.1281 3.8284 0.0469 H 0 0 0 0 0 0 -7.6205 3.2717 1.7995 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 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 16 17 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 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 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 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03892901 > 1.0551 > 0.000112136 > 1 $$$$ ZINC03892921 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.4310 5.2017 -7.8855 C 0 0 0 0 0 0 -5.0431 3.9573 -7.3525 C 0 0 0 0 0 0 -3.8117 3.8316 -6.6799 C 0 0 0 0 0 0 -2.9648 4.9512 -6.5316 C 0 0 0 0 0 0 -3.3544 6.1938 -7.0750 C 0 0 0 0 0 0 -4.5858 6.3197 -7.7478 C 0 0 0 0 0 0 -1.6274 4.8201 -5.8253 C 0 0 0 0 0 0 -1.6266 3.7720 -4.8629 O 0 0 0 0 0 0 -0.4830 3.5614 -4.1248 C 0 0 0 0 0 0 0.7229 4.2843 -4.2982 C 0 0 0 0 0 0 1.8417 4.0068 -3.4906 C 0 0 0 0 0 0 1.7689 3.0080 -2.5032 C 0 0 0 0 0 0 0.5706 2.2851 -2.3111 C 0 0 0 0 0 0 -0.5403 2.5596 -3.1351 C 0 0 0 0 0 0 0.4630 1.2414 -1.2744 C 0 0 0 0 0 0 0.7817 1.3836 -0.0327 N 0 0 0 0 0 0 1.1349 2.6120 0.4236 N 0 0 0 0 0 0 1.5676 2.8809 1.6644 C 0 0 0 0 0 0 1.7054 2.0229 2.5334 O 0 0 0 0 0 0 1.8912 4.3386 1.9920 C 0 0 0 0 0 0 2.0285 5.4363 0.5414 S 0 0 0 0 0 0 2.3039 7.0581 1.3451 C 0 0 0 0 0 0 2.3968 7.2047 2.6335 N 0 0 0 0 0 0 2.6399 8.4724 3.1670 C 0 0 0 0 0 0 2.7412 8.6243 4.5649 C 0 0 0 0 0 0 2.9922 9.8921 5.1248 C 0 0 0 0 0 0 3.1437 11.0153 4.2891 C 0 0 0 0 0 0 3.0434 10.8692 2.8919 C 0 0 0 0 0 0 2.7915 9.5979 2.3309 C 0 0 0 0 0 0 2.6718 9.4044 0.8476 C 0 0 0 0 0 0 2.8039 10.3753 0.0952 O 0 0 0 0 0 0 2.4176 8.1355 0.4181 N 0 0 0 0 0 0 2.2336 7.9434 -0.9864 C 0 0 0 0 0 0 3.3542 7.8490 -1.8432 C 0 0 0 0 0 0 3.1715 7.6800 -3.2291 C 0 0 0 0 0 0 1.8717 7.6039 -3.7655 C 0 0 0 0 0 0 0.7520 7.6896 -2.9157 C 0 0 0 0 0 0 0.9302 7.8616 -1.5295 C 0 0 0 0 0 0 -6.3756 5.2978 -8.4014 H 0 0 0 0 0 0 -5.6892 3.0980 -7.4598 H 0 0 0 0 0 0 -3.5185 2.8732 -6.2759 H 0 0 0 0 0 0 -2.7104 7.0555 -6.9764 H 0 0 0 0 0 0 -4.8821 7.2738 -8.1593 H 0 0 0 0 0 0 -1.3957 5.7685 -5.3373 H 0 0 0 0 0 0 -0.8657 4.6336 -6.5837 H 0 0 0 0 0 0 0.8180 5.0583 -5.0440 H 0 0 0 0 0 0 2.7573 4.5640 -3.6290 H 0 0 0 0 0 0 2.6386 2.7949 -1.8965 H 0 0 0 0 0 0 -1.4611 2.0097 -3.0010 H 0 0 0 0 0 0 0.0724 0.2729 -1.5891 H 0 0 0 0 0 0 1.0588 3.3660 -0.2451 H 0 0 0 0 0 0 1.1111 4.7145 2.6544 H 0 0 0 0 0 0 2.8266 4.3695 2.5515 H 0 0 0 0 0 0 2.6278 7.7673 5.2135 H 0 0 0 0 0 0 3.0689 10.0021 6.1968 H 0 0 0 0 0 0 3.3363 11.9882 4.7184 H 0 0 0 0 0 0 3.1584 11.7325 2.2509 H 0 0 0 0 0 0 4.3556 7.9221 -1.4432 H 0 0 0 0 0 0 4.0302 7.6210 -3.8822 H 0 0 0 0 0 0 1.7343 7.4846 -4.8304 H 0 0 0 0 0 0 -0.2452 7.6327 -3.3275 H 0 0 0 0 0 0 0.0638 7.9402 -0.8882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 32 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03892921 > 52.962 > 8.15874e-05 > 1 $$$$ ZINC03892923 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -11.4816 4.0873 -5.3249 C 0 0 0 0 0 0 -10.4062 3.3070 -4.8230 O 0 0 0 0 0 0 -9.2926 3.9545 -4.3242 C 0 0 0 0 0 0 -9.1738 5.3678 -4.2902 C 0 0 0 0 0 0 -8.0190 5.9807 -3.7723 C 0 0 0 0 0 0 -6.9674 5.1905 -3.2814 C 0 0 0 0 0 0 -7.0729 3.7885 -3.3095 C 0 0 0 0 0 0 -8.2284 3.1558 -3.8273 C 0 0 0 0 0 0 -8.3461 1.6808 -3.8603 C 0 0 0 0 0 0 -7.4275 0.7898 -3.4334 C 0 0 0 0 0 0 -7.7156 -0.6294 -3.5438 C 0 0 0 0 0 0 -6.9550 -1.6040 -3.1871 N 0 0 0 0 0 0 -5.7426 -1.3294 -2.6437 N 0 0 0 0 0 0 -4.8727 -2.2661 -2.2380 C 0 0 0 0 0 0 -5.0984 -3.4720 -2.3229 O 0 0 0 0 0 0 -3.5588 -1.7507 -1.6521 C 0 0 0 0 0 0 -2.4048 -3.0492 -1.1133 S 0 0 0 0 0 0 -1.0082 -2.0396 -0.4964 C 0 0 0 0 0 0 -1.0117 -0.7384 -0.5158 N 0 0 0 0 0 0 0.0942 -0.0395 -0.0261 C 0 0 0 0 0 0 0.0850 1.3703 -0.0496 C 0 0 0 0 0 0 1.1890 2.0959 0.4389 C 0 0 0 0 0 0 2.3088 1.4151 0.9539 C 0 0 0 0 0 0 2.3234 0.0071 0.9798 C 0 0 0 0 0 0 1.2164 -0.7202 0.4899 C 0 0 0 0 0 0 1.1967 -2.2210 0.5016 C 0 0 0 0 0 0 2.1693 -2.8374 0.9492 O 0 0 0 0 0 0 0.0768 -2.8171 0.0042 N 0 0 0 0 0 0 0.0370 -4.2440 0.0060 C 0 0 0 0 0 0 -0.4884 -4.9380 1.1199 C 0 0 0 0 0 0 -0.5371 -6.3453 1.1146 C 0 0 0 0 0 0 -0.0607 -7.0639 0.0011 C 0 0 0 0 0 0 0.4678 -6.3762 -1.1085 C 0 0 0 0 0 0 0.5186 -4.9690 -1.1079 C 0 0 0 0 0 0 -11.9081 4.7250 -4.5495 H 0 0 0 0 0 0 -11.1686 4.7018 -6.1701 H 0 0 0 0 0 0 -12.2722 3.4244 -5.6762 H 0 0 0 0 0 0 -9.9581 6.0110 -4.6571 H 0 0 0 0 0 0 -7.9414 7.0582 -3.7523 H 0 0 0 0 0 0 -6.0791 5.6591 -2.8829 H 0 0 0 0 0 0 -6.2470 3.2133 -2.9244 H 0 0 0 0 0 0 -9.2729 1.3058 -4.2735 H 0 0 0 0 0 0 -6.4915 1.1167 -3.0155 H 0 0 0 0 0 0 -8.6901 -0.8538 -3.9805 H 0 0 0 0 0 0 -5.5220 -0.3496 -2.5580 H 0 0 0 0 0 0 -3.7853 -1.1119 -0.7982 H 0 0 0 0 0 0 -3.0617 -1.1341 -2.4012 H 0 0 0 0 0 0 -0.7699 1.9010 -0.4428 H 0 0 0 0 0 0 1.1766 3.1759 0.4186 H 0 0 0 0 0 0 3.1564 1.9709 1.3289 H 0 0 0 0 0 0 3.1837 -0.5154 1.3753 H 0 0 0 0 0 0 -0.8547 -4.3962 1.9800 H 0 0 0 0 0 0 -0.9396 -6.8745 1.9661 H 0 0 0 0 0 0 -0.0987 -8.1437 -0.0011 H 0 0 0 0 0 0 0.8353 -6.9291 -1.9607 H 0 0 0 0 0 0 0.9277 -4.4510 -1.9634 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 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 13 14 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 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 28 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03892923 > 40.9624 > 0.000115651 > 1 $$$$ ZINC03892937 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.5240 4.0562 7.9361 C 0 0 0 0 0 0 -3.2801 3.2025 7.6844 C 0 0 0 0 0 0 -3.6996 1.9301 7.2137 O 0 0 0 0 0 0 -2.7368 0.9830 6.9417 C 0 0 0 0 0 0 -3.1917 -0.2823 6.5221 C 0 0 0 0 0 0 -2.2833 -1.3132 6.2184 C 0 0 0 0 0 0 -0.8934 -1.0860 6.3234 C 0 0 0 0 0 0 -0.4281 0.1764 6.7551 C 0 0 0 0 0 0 -1.3419 1.2038 7.0593 C 0 0 0 0 0 0 0.0323 -2.1254 5.9975 N 0 0 0 0 0 0 0.2268 -3.1053 6.9257 C 0 0 0 0 0 0 -0.3705 -3.1621 8.0054 O 0 0 0 0 0 0 1.2324 -4.1641 6.5809 C 0 0 0 0 0 0 1.5164 -5.2295 7.4635 C 0 0 0 0 0 0 2.4668 -6.2056 7.1059 C 0 0 0 0 0 0 3.1320 -6.1174 5.8678 C 0 0 0 0 0 0 2.8486 -5.0545 4.9884 C 0 0 0 0 0 0 1.8997 -4.0742 5.3423 C 0 0 0 0 0 0 1.6309 -3.0329 4.4524 N 0 0 0 0 0 0 0.7483 -2.1320 4.7636 C 0 0 0 0 0 0 0.2783 -0.7545 3.6418 S 0 0 0 0 0 0 1.2709 -1.1143 2.1540 C 0 0 0 0 0 0 0.8122 -2.3257 1.3368 C 0 0 0 0 0 0 1.6127 -2.8833 0.5894 O 0 0 0 0 0 0 -0.4667 -2.7122 1.4586 N 0 0 0 0 0 0 -1.0062 -3.7747 0.8206 N 0 0 0 0 0 0 -2.2282 -4.1333 1.0277 C 0 0 0 0 0 0 -3.2669 -3.5947 1.9221 C 0 0 0 0 0 0 -4.5028 -4.1500 1.9277 C 0 0 0 0 0 0 -5.0472 -5.2281 1.0845 C 0 0 0 0 0 0 -5.0738 -5.1194 -0.3238 C 0 0 0 0 0 0 -5.6125 -6.1574 -1.1087 C 0 0 0 0 0 0 -6.1381 -7.3077 -0.4900 C 0 0 0 0 0 0 -6.1296 -7.4151 0.9138 C 0 0 0 0 0 0 -5.5906 -6.3759 1.6972 C 0 0 0 0 0 0 -2.9623 -2.4272 2.8535 C 0 0 0 0 0 0 -5.1022 4.1819 7.0206 H 0 0 0 0 0 0 -5.1713 3.5909 8.6798 H 0 0 0 0 0 0 -4.2515 5.0466 8.3006 H 0 0 0 0 0 0 -2.7131 3.0982 8.6109 H 0 0 0 0 0 0 -2.6435 3.6911 6.9452 H 0 0 0 0 0 0 -4.2535 -0.4631 6.4399 H 0 0 0 0 0 0 -2.6605 -2.2783 5.9127 H 0 0 0 0 0 0 0.6315 0.3639 6.8533 H 0 0 0 0 0 0 -0.9460 2.1539 7.3828 H 0 0 0 0 0 0 1.0057 -5.2982 8.4141 H 0 0 0 0 0 0 2.6841 -7.0213 7.7806 H 0 0 0 0 0 0 3.8598 -6.8660 5.5903 H 0 0 0 0 0 0 3.3603 -4.9950 4.0378 H 0 0 0 0 0 0 1.2399 -0.2426 1.5012 H 0 0 0 0 0 0 2.3144 -1.2508 2.4396 H 0 0 0 0 0 0 -1.0952 -2.2200 2.0777 H 0 0 0 0 0 0 -2.5693 -4.9927 0.4524 H 0 0 0 0 0 0 -5.2279 -3.7437 2.6187 H 0 0 0 0 0 0 -4.6859 -4.2345 -0.8079 H 0 0 0 0 0 0 -5.6269 -6.0691 -2.1854 H 0 0 0 0 0 0 -6.5527 -8.1043 -1.0912 H 0 0 0 0 0 0 -6.5378 -8.2945 1.3908 H 0 0 0 0 0 0 -5.5891 -6.4666 2.7741 H 0 0 0 0 0 0 -2.7142 -1.5262 2.2912 H 0 0 0 0 0 0 -3.8242 -2.1815 3.4753 H 0 0 0 0 0 0 -2.1474 -2.6788 3.5322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 20 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 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 19 1 0 0 0 19 20 2 0 0 0 20 21 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 36 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03892937 > 42.9398 > 0.000161572 > 1 $$$$ ZINC03892939 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.6093 -5.3978 -4.2469 C 0 0 0 0 0 0 -4.6747 -5.0108 -3.0992 C 0 0 0 0 0 0 -4.0106 -3.8048 -3.4488 O 0 0 0 0 0 0 -3.0976 -3.2803 -2.5598 C 0 0 0 0 0 0 -2.4308 -2.1035 -2.9542 C 0 0 0 0 0 0 -1.4958 -1.4824 -2.1047 C 0 0 0 0 0 0 -1.2190 -2.0344 -0.8343 C 0 0 0 0 0 0 -1.8668 -3.2250 -0.4380 C 0 0 0 0 0 0 -2.8000 -3.8428 -1.2932 C 0 0 0 0 0 0 -0.3252 -1.3670 0.0597 N 0 0 0 0 0 0 0.9783 -1.7614 0.0647 C 0 0 0 0 0 0 1.4183 -2.6964 -0.6119 O 0 0 0 0 0 0 1.9051 -0.9884 0.9572 C 0 0 0 0 0 0 3.2809 -1.2969 1.0361 C 0 0 0 0 0 0 4.1237 -0.5469 1.8792 C 0 0 0 0 0 0 3.5922 0.5105 2.6423 C 0 0 0 0 0 0 2.2200 0.8179 2.5638 C 0 0 0 0 0 0 1.3712 0.0707 1.7218 C 0 0 0 0 0 0 0.0118 0.3903 1.6657 N 0 0 0 0 0 0 -0.7726 -0.2989 0.8922 C 0 0 0 0 0 0 -2.5735 -0.0070 0.7590 S 0 0 0 0 0 0 -2.8171 1.4648 1.8064 C 0 0 0 0 0 0 -4.2441 2.0156 1.7544 C 0 0 0 0 0 0 -4.6327 2.7906 2.6245 O 0 0 0 0 0 0 -5.0051 1.6136 0.7256 N 0 0 0 0 0 0 -6.3112 1.9138 0.5414 N 0 0 0 0 0 0 -6.8634 1.3418 -0.4659 C 0 0 0 0 0 0 -8.2517 1.5044 -0.8232 C 0 0 0 0 0 0 -8.8555 0.8160 -1.8182 C 0 0 0 0 0 0 -8.4293 -0.2057 -2.7354 C 0 0 0 0 0 0 -9.0492 -0.7585 -3.8226 C 0 0 0 0 0 0 -8.1514 -1.7194 -4.3666 C 0 0 0 0 0 0 -7.0410 -1.6851 -3.5741 C 0 0 0 0 0 0 -7.1974 -0.7712 -2.5795 O 0 0 0 0 0 0 -6.3558 -4.6237 -4.4240 H 0 0 0 0 0 0 -5.0506 -5.5430 -5.1717 H 0 0 0 0 0 0 -6.1361 -6.3258 -4.0245 H 0 0 0 0 0 0 -3.9504 -5.8095 -2.9314 H 0 0 0 0 0 0 -5.2544 -4.8751 -2.1848 H 0 0 0 0 0 0 -2.6431 -1.6727 -3.9218 H 0 0 0 0 0 0 -1.0028 -0.5773 -2.4291 H 0 0 0 0 0 0 -1.6592 -3.6639 0.5275 H 0 0 0 0 0 0 -3.2782 -4.7470 -0.9498 H 0 0 0 0 0 0 3.6902 -2.1078 0.4493 H 0 0 0 0 0 0 5.1766 -0.7828 1.9395 H 0 0 0 0 0 0 4.2372 1.0866 3.2898 H 0 0 0 0 0 0 1.8204 1.6299 3.1545 H 0 0 0 0 0 0 -2.5675 1.2172 2.8385 H 0 0 0 0 0 0 -2.1339 2.2534 1.4903 H 0 0 0 0 0 0 -4.6060 0.9669 0.0602 H 0 0 0 0 0 0 -6.2814 0.6979 -1.1207 H 0 0 0 0 0 0 -8.8260 2.2247 -0.2586 H 0 0 0 0 0 0 -9.8962 1.0721 -1.9568 H 0 0 0 0 0 0 -10.0333 -0.4996 -4.1853 H 0 0 0 0 0 0 -8.2974 -2.3525 -5.2298 H 0 0 0 0 0 0 -6.0974 -2.2133 -3.5751 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 20 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 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 17 47 1 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 23 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 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 34 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 M END > ZINC03892939 > 24.7967 > 6.50342e-05 > 1 $$$$ ZINC03892940 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.3969 1.9081 -3.6506 C 0 0 0 0 0 0 -4.7680 1.0866 -2.5240 C 0 0 0 0 0 0 -3.9759 0.0605 -3.1040 O 0 0 0 0 0 0 -3.2741 -0.7761 -2.2638 C 0 0 0 0 0 0 -2.4248 -1.7221 -2.8712 C 0 0 0 0 0 0 -1.6689 -2.6201 -2.0943 C 0 0 0 0 0 0 -1.7562 -2.5821 -0.6856 C 0 0 0 0 0 0 -2.6108 -1.6426 -0.0672 C 0 0 0 0 0 0 -3.3617 -0.7445 -0.8497 C 0 0 0 0 0 0 -0.9806 -3.4819 0.1081 N 0 0 0 0 0 0 -1.4824 -4.7326 0.3114 C 0 0 0 0 0 0 -2.5443 -5.1377 -0.1725 O 0 0 0 0 0 0 -0.6697 -5.6455 1.1822 C 0 0 0 0 0 0 -1.0918 -6.9626 1.4675 C 0 0 0 0 0 0 -0.3061 -7.7910 2.2922 C 0 0 0 0 0 0 0.8999 -7.3035 2.8314 C 0 0 0 0 0 0 1.3206 -5.9899 2.5465 C 0 0 0 0 0 0 0.5383 -5.1564 1.7214 C 0 0 0 0 0 0 0.9775 -3.8584 1.4493 N 0 0 0 0 0 0 0.2601 -3.0860 0.6886 C 0 0 0 0 0 0 0.7519 -1.3788 0.2446 S 0 0 0 0 0 0 2.3206 -1.2046 1.1567 C 0 0 0 0 0 0 2.9858 0.1656 1.0238 C 0 0 0 0 0 0 3.9080 0.4641 1.7793 O 0 0 0 0 0 0 2.5270 0.9857 0.0673 N 0 0 0 0 0 0 2.9945 2.2354 -0.1730 N 0 0 0 0 0 0 2.4464 2.9220 -1.1130 C 0 0 0 0 0 0 1.3591 2.4982 -1.9757 C 0 0 0 0 0 0 0.8768 3.3335 -2.9137 C 0 0 0 0 0 0 -0.1775 3.0635 -3.8365 C 0 0 0 0 0 0 -0.7695 3.8127 -4.8153 C 0 0 0 0 0 0 -1.7693 2.9898 -5.4050 C 0 0 0 0 0 0 -1.7139 1.7975 -4.7417 C 0 0 0 0 0 0 -0.7514 1.8276 -3.7811 O 0 0 0 0 0 0 -6.0247 2.7036 -3.2494 H 0 0 0 0 0 0 -4.6303 2.3692 -4.2731 H 0 0 0 0 0 0 -6.0174 1.2808 -4.2908 H 0 0 0 0 0 0 -5.5548 0.6546 -1.9038 H 0 0 0 0 0 0 -4.1525 1.7345 -1.8975 H 0 0 0 0 0 0 -2.3559 -1.7595 -3.9483 H 0 0 0 0 0 0 -1.0286 -3.3387 -2.5853 H 0 0 0 0 0 0 -2.6952 -1.6065 1.0094 H 0 0 0 0 0 0 -4.0035 -0.0434 -0.3393 H 0 0 0 0 0 0 -2.0184 -7.3373 1.0547 H 0 0 0 0 0 0 -0.6292 -8.7988 2.5107 H 0 0 0 0 0 0 1.5039 -7.9374 3.4643 H 0 0 0 0 0 0 2.2480 -5.6240 2.9639 H 0 0 0 0 0 0 3.0235 -1.9634 0.8121 H 0 0 0 0 0 0 2.1392 -1.3950 2.2150 H 0 0 0 0 0 0 1.7611 0.6875 -0.5200 H 0 0 0 0 0 0 2.8087 3.9312 -1.3146 H 0 0 0 0 0 0 0.9258 1.5143 -1.8798 H 0 0 0 0 0 0 1.3073 4.3207 -3.0125 H 0 0 0 0 0 0 -0.5136 4.8290 -5.0764 H 0 0 0 0 0 0 -2.4440 3.2367 -6.2116 H 0 0 0 0 0 0 -2.2614 0.8686 -4.8166 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 20 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 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 17 47 1 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 23 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 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 34 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 M END > ZINC03892940 > 20.4038 > 8.85113e-05 > 1 $$$$ ZINC03892959 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.1466 9.3919 4.1786 C 0 0 0 0 0 0 -1.0016 9.1703 2.9291 C 0 0 0 0 0 0 -0.1543 9.1989 1.7883 O 0 0 0 0 0 0 -0.7425 9.2246 0.5428 C 0 0 0 0 0 0 0.1062 9.4478 -0.5597 C 0 0 0 0 0 0 -0.4114 9.5245 -1.8669 C 0 0 0 0 0 0 -1.7960 9.3728 -2.0852 C 0 0 0 0 0 0 -2.6521 9.1253 -0.9925 C 0 0 0 0 0 0 -2.1298 9.0484 0.3130 C 0 0 0 0 0 0 -2.3314 9.4914 -3.3873 N 0 0 0 0 0 0 -3.1655 10.4460 -3.8475 C 0 0 0 0 0 0 -3.5208 10.1789 -5.1118 N 0 0 0 0 0 0 -2.8744 9.0052 -5.4729 N 0 0 0 0 0 0 -2.1767 8.6255 -4.4011 C 0 0 0 0 0 0 -1.2011 7.1649 -4.3007 S 0 0 0 0 0 0 -2.2537 6.0674 -5.3095 C 0 0 0 0 0 0 -2.1531 4.5926 -4.9241 C 0 0 0 0 0 0 -2.3788 3.7218 -5.7617 O 0 0 0 0 0 0 -1.8406 4.3237 -3.6488 N 0 0 0 0 0 0 -1.7147 3.0818 -3.1257 N 0 0 0 0 0 0 -1.4056 2.9220 -1.8838 C 0 0 0 0 0 0 -1.1836 3.9002 -0.8158 C 0 0 0 0 0 0 -0.8450 3.3986 0.3952 C 0 0 0 0 0 0 -0.5022 4.1449 1.6186 C 0 0 0 0 0 0 0.3107 5.3007 1.5964 C 0 0 0 0 0 0 0.6175 5.9843 2.7876 C 0 0 0 0 0 0 0.1104 5.5225 4.0165 C 0 0 0 0 0 0 -0.6999 4.3723 4.0502 C 0 0 0 0 0 0 -1.0019 3.6873 2.8567 C 0 0 0 0 0 0 -1.3555 5.6125 -1.0522 Cl 0 0 0 0 0 0 -3.6714 11.6121 -3.1237 C 0 0 0 0 0 0 -5.0098 12.0205 -3.2854 C 0 0 0 0 0 0 -5.4740 13.1404 -2.5710 C 0 0 0 0 0 0 -4.5783 13.8171 -1.7263 C 0 0 0 0 0 0 -3.2950 13.4417 -1.5679 N 0 0 0 0 0 0 -2.8556 12.3688 -2.2577 C 0 0 0 0 0 0 0.6192 8.6235 4.2756 H 0 0 0 0 0 0 0.3549 10.3590 4.1390 H 0 0 0 0 0 0 -0.7600 9.3689 5.0792 H 0 0 0 0 0 0 -1.7558 9.9568 2.8707 H 0 0 0 0 0 0 -1.5139 8.2089 2.9918 H 0 0 0 0 0 0 1.1663 9.5748 -0.3955 H 0 0 0 0 0 0 0.2572 9.7084 -2.6957 H 0 0 0 0 0 0 -3.7139 8.9998 -1.1481 H 0 0 0 0 0 0 -2.8154 8.8565 1.1238 H 0 0 0 0 0 0 -1.9999 6.1937 -6.3623 H 0 0 0 0 0 0 -3.3000 6.3528 -5.1987 H 0 0 0 0 0 0 -1.6459 5.0916 -3.0167 H 0 0 0 0 0 0 -1.2789 1.8934 -1.5436 H 0 0 0 0 0 0 -0.7732 2.3266 0.5216 H 0 0 0 0 0 0 0.7208 5.6673 0.6670 H 0 0 0 0 0 0 1.2412 6.8658 2.7514 H 0 0 0 0 0 0 0.3447 6.0487 4.9307 H 0 0 0 0 0 0 -1.0899 4.0141 4.9919 H 0 0 0 0 0 0 -1.6269 2.8070 2.8968 H 0 0 0 0 0 0 -5.6746 11.4807 -3.9446 H 0 0 0 0 0 0 -6.4948 13.4782 -2.6720 H 0 0 0 0 0 0 -4.9002 14.6812 -1.1639 H 0 0 0 0 0 0 -1.8167 12.1146 -2.1105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC03892959 > -0.583493 > 0.000114295 > 1 $$$$ ZINC03892965 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.4266 9.2293 -2.6831 C 0 0 0 0 0 0 7.4390 8.0990 -2.4933 C 0 0 0 0 0 0 7.8204 8.0668 -1.1253 O 0 0 0 0 0 0 8.6977 7.0886 -0.7135 C 0 0 0 0 0 0 9.0284 7.0701 0.6557 C 0 0 0 0 0 0 9.8993 6.0955 1.1761 C 0 0 0 0 0 0 10.4752 5.1387 0.3174 C 0 0 0 0 0 0 10.1585 5.1488 -1.0559 C 0 0 0 0 0 0 9.2706 6.1145 -1.5691 C 0 0 0 0 0 0 11.3662 4.1738 0.8299 N 0 0 0 0 0 0 12.6978 4.2937 0.9969 C 0 0 0 0 0 0 13.2139 3.1461 1.4562 N 0 0 0 0 0 0 12.1573 2.2542 1.5833 N 0 0 0 0 0 0 11.0707 2.9137 1.1811 C 0 0 0 0 0 0 9.4647 2.2005 1.0849 S 0 0 0 0 0 0 9.1616 2.1122 2.8752 C 0 0 0 0 0 0 8.6535 3.4350 3.4401 C 0 0 0 0 0 0 9.1688 3.9235 4.4422 O 0 0 0 0 0 0 7.6486 4.0100 2.7667 N 0 0 0 0 0 0 7.0204 5.1542 3.1328 N 0 0 0 0 0 0 6.2392 5.7210 2.2813 C 0 0 0 0 0 0 6.0022 5.3050 0.9104 C 0 0 0 0 0 0 5.1738 6.0267 0.1307 C 0 0 0 0 0 0 4.8679 5.7562 -1.2848 C 0 0 0 0 0 0 3.8968 6.5504 -1.9319 C 0 0 0 0 0 0 3.5798 6.3383 -3.2876 C 0 0 0 0 0 0 4.2303 5.3226 -4.0121 C 0 0 0 0 0 0 5.1962 4.5203 -3.3771 C 0 0 0 0 0 0 5.5124 4.7342 -2.0212 C 0 0 0 0 0 0 13.5266 5.4551 0.6911 C 0 0 0 0 0 0 14.6672 5.3132 -0.1216 C 0 0 0 0 0 0 15.4468 6.4493 -0.4073 C 0 0 0 0 0 0 15.0602 7.6840 0.1412 C 0 0 0 0 0 0 13.9778 7.8299 0.9289 N 0 0 0 0 0 0 13.2362 6.7359 1.2003 C 0 0 0 0 0 0 5.5476 9.0712 -2.0585 H 0 0 0 0 0 0 6.8612 10.1921 -2.4142 H 0 0 0 0 0 0 6.0952 9.2855 -3.7198 H 0 0 0 0 0 0 8.3103 8.2741 -3.1261 H 0 0 0 0 0 0 6.9868 7.1523 -2.7905 H 0 0 0 0 0 0 8.5954 7.8063 1.3169 H 0 0 0 0 0 0 10.1204 6.0894 2.2349 H 0 0 0 0 0 0 10.5923 4.4152 -1.7202 H 0 0 0 0 0 0 9.0461 6.0893 -2.6243 H 0 0 0 0 0 0 10.0686 1.8062 3.3986 H 0 0 0 0 0 0 8.4129 1.3449 3.0699 H 0 0 0 0 0 0 7.3348 3.5967 1.9004 H 0 0 0 0 0 0 5.6975 6.6215 2.5746 H 0 0 0 0 0 0 6.5006 4.4337 0.5209 H 0 0 0 0 0 0 4.6852 6.8985 0.5454 H 0 0 0 0 0 0 3.3896 7.3356 -1.3902 H 0 0 0 0 0 0 2.8359 6.9551 -3.7707 H 0 0 0 0 0 0 3.9869 5.1577 -5.0519 H 0 0 0 0 0 0 5.6965 3.7388 -3.9303 H 0 0 0 0 0 0 6.2642 4.1085 -1.5668 H 0 0 0 0 0 0 14.9380 4.3475 -0.5239 H 0 0 0 0 0 0 16.3267 6.3764 -1.0292 H 0 0 0 0 0 0 15.6357 8.5764 -0.0560 H 0 0 0 0 0 0 12.3915 6.8945 1.8526 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC03892965 > -15.9888 > 9.27847e-05 > 1 $$$$ ZINC03892968 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.7859 0.3289 6.3259 C 0 0 0 0 0 0 1.0044 -0.2195 5.1317 C 0 0 0 0 0 0 1.7210 0.0970 3.9468 O 0 0 0 0 0 0 1.2212 -0.3441 2.7420 C 0 0 0 0 0 0 1.9430 0.0160 1.5872 C 0 0 0 0 0 0 1.5237 -0.4068 0.3125 C 0 0 0 0 0 0 0.3602 -1.1911 0.1773 C 0 0 0 0 0 0 -0.3744 -1.5527 1.3256 C 0 0 0 0 0 0 0.0539 -1.1353 2.6007 C 0 0 0 0 0 0 -0.0724 -1.5947 -1.1059 N 0 0 0 0 0 0 -0.4173 -0.8008 -2.1401 C 0 0 0 0 0 0 -0.7074 -1.5411 -3.2186 N 0 0 0 0 0 0 -0.5398 -2.8686 -2.8512 N 0 0 0 0 0 0 -0.1498 -2.8499 -1.5767 C 0 0 0 0 0 0 0.2359 -4.2981 -0.6519 S 0 0 0 0 0 0 1.8536 -4.6015 -1.4211 C 0 0 0 0 0 0 2.9232 -3.6457 -0.9015 C 0 0 0 0 0 0 3.5570 -2.9385 -1.6810 O 0 0 0 0 0 0 3.0878 -3.6208 0.4274 N 0 0 0 0 0 0 3.9970 -2.8565 1.0804 N 0 0 0 0 0 0 3.9375 -2.7949 2.3647 C 0 0 0 0 0 0 2.9605 -3.4417 3.2232 C 0 0 0 0 0 0 3.0335 -3.2596 4.5573 C 0 0 0 0 0 0 2.1166 -3.8224 5.5731 C 0 0 0 0 0 0 1.0510 -4.6780 5.2051 C 0 0 0 0 0 0 0.1716 -5.1944 6.1731 C 0 0 0 0 0 0 0.3457 -4.8597 7.5255 C 0 0 0 0 0 0 1.3983 -4.0091 7.9073 C 0 0 0 0 0 0 2.2920 -3.4811 6.9405 C 0 0 0 0 0 0 3.3358 -2.6373 7.2655 O 0 0 0 0 0 0 3.5059 -2.2525 8.6217 C 0 0 0 0 0 0 -0.4745 0.6593 -2.1578 C 0 0 0 0 0 0 0.0295 1.3755 -3.2603 C 0 0 0 0 0 0 -0.0324 2.7813 -3.2460 C 0 0 0 0 0 0 -0.6034 3.4176 -2.1309 C 0 0 0 0 0 0 -1.0955 2.7439 -1.0738 N 0 0 0 0 0 0 -1.0329 1.3964 -1.0943 C 0 0 0 0 0 0 2.7853 -0.1046 6.3656 H 0 0 0 0 0 0 1.8917 1.4118 6.2602 H 0 0 0 0 0 0 1.2817 0.0936 7.2630 H 0 0 0 0 0 0 0.0090 0.2262 5.1026 H 0 0 0 0 0 0 0.8899 -1.2980 5.2388 H 0 0 0 0 0 0 2.8372 0.6144 1.6829 H 0 0 0 0 0 0 2.1043 -0.1319 -0.5572 H 0 0 0 0 0 0 -1.2690 -2.1521 1.2342 H 0 0 0 0 0 0 -0.5303 -1.4368 3.4566 H 0 0 0 0 0 0 2.1644 -5.6243 -1.2102 H 0 0 0 0 0 0 1.7718 -4.5129 -2.5056 H 0 0 0 0 0 0 2.4788 -4.1709 1.0147 H 0 0 0 0 0 0 4.6727 -2.1926 2.9006 H 0 0 0 0 0 0 2.1847 -4.0473 2.7885 H 0 0 0 0 0 0 3.8289 -2.6400 4.9492 H 0 0 0 0 0 0 0.8877 -4.9557 4.1765 H 0 0 0 0 0 0 -0.6360 -5.8484 5.8767 H 0 0 0 0 0 0 -0.3275 -5.2560 8.2719 H 0 0 0 0 0 0 1.4974 -3.7774 8.9562 H 0 0 0 0 0 0 2.6304 -1.7220 8.9986 H 0 0 0 0 0 0 3.7121 -3.1139 9.2583 H 0 0 0 0 0 0 4.3571 -1.5761 8.6979 H 0 0 0 0 0 0 0.4621 0.8554 -4.1031 H 0 0 0 0 0 0 0.3478 3.3608 -4.0742 H 0 0 0 0 0 0 -0.6677 4.4949 -2.0872 H 0 0 0 0 0 0 -1.4464 0.8953 -0.2315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 M END > ZINC03892968 > -13.9909 > 8.96601e-05 > 1 $$$$ ZINC03892974 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.0115 13.2771 4.7243 C 0 0 0 0 0 0 -1.0419 13.6058 3.5882 C 0 0 0 0 0 0 0.0584 12.7119 3.6705 O 0 0 0 0 0 0 1.0361 12.7856 2.7041 C 0 0 0 0 0 0 2.0683 11.8297 2.7741 C 0 0 0 0 0 0 3.0933 11.8027 1.8108 C 0 0 0 0 0 0 3.0943 12.7387 0.7564 C 0 0 0 0 0 0 2.0777 13.7139 0.6881 C 0 0 0 0 0 0 1.0548 13.7394 1.6558 C 0 0 0 0 0 0 4.0990 12.6925 -0.2364 N 0 0 0 0 0 0 5.0161 13.6359 -0.5321 C 0 0 0 0 0 0 5.7416 13.2566 -1.5933 N 0 0 0 0 0 0 5.2690 12.0104 -1.9817 N 0 0 0 0 0 0 4.2778 11.7152 -1.1396 C 0 0 0 0 0 0 3.2940 10.2554 -1.1889 S 0 0 0 0 0 0 3.5632 9.7651 -2.9294 C 0 0 0 0 0 0 2.5453 8.7491 -3.4515 C 0 0 0 0 0 0 2.7250 8.2012 -4.5370 O 0 0 0 0 0 0 1.4808 8.5246 -2.6698 N 0 0 0 0 0 0 0.3979 7.7749 -2.9860 N 0 0 0 0 0 0 -0.5688 7.7069 -2.1335 C 0 0 0 0 0 0 -0.6109 8.3795 -0.8067 C 0 0 0 0 0 0 -0.6808 7.6085 0.3916 C 0 0 0 0 0 0 -0.6988 6.1883 0.3829 C 0 0 0 0 0 0 -0.7619 5.4564 1.5840 C 0 0 0 0 0 0 -0.8062 6.1275 2.8180 C 0 0 0 0 0 0 -0.7847 7.5328 2.8491 C 0 0 0 0 0 0 -0.7212 8.2698 1.6484 C 0 0 0 0 0 0 -0.6958 9.6732 1.7120 C 0 0 0 0 0 0 -0.6321 10.4322 0.5343 C 0 0 0 0 0 0 -0.5901 9.8018 -0.7321 C 0 0 0 0 0 0 -0.5383 10.5218 -1.9099 O 0 0 0 0 0 0 -0.2809 11.9170 -1.8512 C 0 0 0 0 0 0 5.2283 14.9153 0.1439 C 0 0 0 0 0 0 5.5330 16.0702 -0.6030 C 0 0 0 0 0 0 5.7225 17.2903 0.0718 C 0 0 0 0 0 0 5.6091 17.3088 1.4720 C 0 0 0 0 0 0 5.3249 16.2111 2.1983 N 0 0 0 0 0 0 5.1492 15.0437 1.5457 C 0 0 0 0 0 0 -2.8765 13.9401 4.7044 H 0 0 0 0 0 0 -2.3726 12.2515 4.6448 H 0 0 0 0 0 0 -1.5267 13.3873 5.6946 H 0 0 0 0 0 0 -0.7011 14.6381 3.6813 H 0 0 0 0 0 0 -1.5522 13.4969 2.6298 H 0 0 0 0 0 0 2.0642 11.0996 3.5704 H 0 0 0 0 0 0 3.8658 11.0496 1.8766 H 0 0 0 0 0 0 2.0723 14.4406 -0.1117 H 0 0 0 0 0 0 0.2915 14.4972 1.5681 H 0 0 0 0 0 0 4.5692 9.3599 -3.0411 H 0 0 0 0 0 0 3.4996 10.6461 -3.5685 H 0 0 0 0 0 0 1.4248 9.0278 -1.7951 H 0 0 0 0 0 0 -1.4239 7.0815 -2.3908 H 0 0 0 0 0 0 -0.6582 5.6282 -0.5397 H 0 0 0 0 0 0 -0.7735 4.3761 1.5567 H 0 0 0 0 0 0 -0.8536 5.5653 3.7396 H 0 0 0 0 0 0 -0.8158 8.0421 3.8016 H 0 0 0 0 0 0 -0.7248 10.1797 2.6667 H 0 0 0 0 0 0 -0.6226 11.5058 0.6356 H 0 0 0 0 0 0 -0.1634 12.3014 -2.8642 H 0 0 0 0 0 0 -1.1074 12.4571 -1.3880 H 0 0 0 0 0 0 0.6420 12.1295 -1.3106 H 0 0 0 0 0 0 5.6160 16.0243 -1.6796 H 0 0 0 0 0 0 5.9563 18.1939 -0.4717 H 0 0 0 0 0 0 5.7493 18.2275 2.0223 H 0 0 0 0 0 0 4.9386 14.1884 2.1702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 14 1 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 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 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 31 2 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 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 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC03892974 > 14.0684 > 0.000158934 > 1 $$$$ ZINC03892987 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 6.6664 -8.9575 8.2588 C 0 0 0 0 0 0 7.9126 -8.2567 8.7644 C 0 0 0 0 0 0 8.4972 -8.6585 9.9836 C 0 0 0 0 0 0 9.6519 -8.0127 10.4616 C 0 0 0 0 0 0 10.2239 -6.9632 9.7204 C 0 0 0 0 0 0 9.6433 -6.5596 8.5026 C 0 0 0 0 0 0 8.4796 -7.2036 8.0113 C 0 0 0 0 0 0 7.8553 -6.8681 6.8285 O 0 0 0 0 0 0 8.3779 -5.7883 6.0668 C 0 0 0 0 0 0 7.5091 -5.5961 4.8196 C 0 0 0 0 0 0 6.3034 -4.9405 5.1906 O 0 0 0 0 0 0 5.3584 -4.7065 4.2167 C 0 0 0 0 0 0 4.1594 -4.0939 4.6287 C 0 0 0 0 0 0 3.1347 -3.8161 3.7047 C 0 0 0 0 0 0 3.2929 -4.1515 2.3449 C 0 0 0 0 0 0 4.4978 -4.7561 1.9215 C 0 0 0 0 0 0 5.5208 -5.0347 2.8483 C 0 0 0 0 0 0 2.1745 -3.8277 1.3559 C 0 0 1 0 0 0 1.2250 -3.7001 1.8794 H 0 0 0 0 0 0 2.4630 -2.5976 0.5426 C 0 0 0 0 0 0 2.8654 -1.1749 -1.4707 H 0 0 0 0 0 0 2.5017 -2.8827 -0.7653 C 0 0 0 0 0 0 2.6781 -2.0412 -1.8021 O 0 0 0 0 0 0 2.2489 -4.2979 -0.9406 C 0 0 0 0 0 0 2.2407 -4.9054 -2.0077 O 0 0 0 0 0 0 2.0125 -4.8207 0.2885 N 0 0 0 0 0 0 1.6065 -6.1809 0.6888 C 0 0 0 0 0 0 1.1864 -7.1602 -0.3994 C 0 0 0 0 0 0 -0.0102 -6.9799 -1.1192 C 0 0 0 0 0 0 -0.3553 -7.9201 -2.1035 C 0 0 0 0 0 0 0.5135 -8.9999 -2.3339 C 0 0 0 0 0 0 1.6572 -9.1851 -1.6481 N 0 0 0 0 0 0 1.9865 -8.2769 -0.7110 C 0 0 0 0 0 0 2.5554 -1.2708 1.1929 C 0 0 0 0 0 0 1.8396 -1.0030 2.1575 O 0 0 0 0 0 0 3.4883 -0.2556 0.6231 C 0 0 0 0 0 0 3.1576 1.1150 0.7198 C 0 0 0 0 0 0 4.0095 2.0964 0.1766 C 0 0 0 0 0 0 5.2040 1.7163 -0.4635 C 0 0 0 0 0 0 5.5501 0.3552 -0.5537 C 0 0 0 0 0 0 4.6993 -0.6267 -0.0100 C 0 0 0 0 0 0 6.8652 -9.4268 7.2951 H 0 0 0 0 0 0 6.3268 -9.7275 8.9513 H 0 0 0 0 0 0 5.8588 -8.2368 8.1266 H 0 0 0 0 0 0 8.0622 -9.4633 10.5580 H 0 0 0 0 0 0 10.0972 -8.3222 11.3961 H 0 0 0 0 0 0 11.1102 -6.4657 10.0863 H 0 0 0 0 0 0 10.1126 -5.7511 7.9645 H 0 0 0 0 0 0 9.3962 -6.0283 5.7574 H 0 0 0 0 0 0 8.4071 -4.8663 6.6495 H 0 0 0 0 0 0 7.3107 -6.5615 4.3513 H 0 0 0 0 0 0 8.0473 -4.9748 4.1024 H 0 0 0 0 0 0 4.0276 -3.8334 5.6690 H 0 0 0 0 0 0 2.2290 -3.3360 4.0486 H 0 0 0 0 0 0 4.6513 -5.0141 0.8834 H 0 0 0 0 0 0 6.4229 -5.5006 2.4825 H 0 0 0 0 0 0 2.4252 -6.6271 1.2546 H 0 0 0 0 0 0 0.7765 -6.0984 1.3914 H 0 0 0 0 0 0 -0.6523 -6.1341 -0.9221 H 0 0 0 0 0 0 -1.2613 -7.8131 -2.6805 H 0 0 0 0 0 0 0.2799 -9.7394 -3.0855 H 0 0 0 0 0 0 2.9136 -8.4547 -0.1860 H 0 0 0 0 0 0 2.2439 1.4195 1.2127 H 0 0 0 0 0 0 3.7474 3.1421 0.2542 H 0 0 0 0 0 0 5.8586 2.4699 -0.8779 H 0 0 0 0 0 0 6.4732 0.0650 -1.0356 H 0 0 0 0 0 0 4.9946 -1.6649 -0.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 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 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 22 2 0 0 0 20 34 1 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 22 23 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 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 62 1 0 0 0 34 36 1 0 0 0 34 35 2 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC03892987 > 18_S_26_20_15_19 > 15.5222 > 5.80604e-05 > 1 > 18_S_26_20_15_19 $$$$ ZINC03892988 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 4.0231 0.6523 -4.0010 C 0 0 0 0 0 0 5.0529 1.1076 -2.9852 C 0 0 0 0 0 0 6.4184 1.1410 -3.3375 C 0 0 0 0 0 0 7.3810 1.5587 -2.4007 C 0 0 0 0 0 0 6.9792 1.9439 -1.1091 C 0 0 0 0 0 0 5.6169 1.9122 -0.7538 C 0 0 0 0 0 0 4.6382 1.4929 -1.6901 C 0 0 0 0 0 0 3.2873 1.4379 -1.4191 O 0 0 0 0 0 0 2.8435 1.7624 -0.1088 C 0 0 0 0 0 0 1.3218 1.5957 -0.0472 C 0 0 0 0 0 0 1.0095 0.2110 0.0304 O 0 0 0 0 0 0 -0.3160 -0.1618 0.0479 C 0 0 0 0 0 0 -1.4033 0.7462 0.0419 C 0 0 0 0 0 0 -2.7292 0.2719 0.0594 C 0 0 0 0 0 0 -2.9932 -1.1158 0.0903 C 0 0 0 0 0 0 -1.9117 -2.0197 0.0909 C 0 0 0 0 0 0 -0.5875 -1.5433 0.0719 C 0 0 0 0 0 0 -4.4223 -1.6553 0.0916 C 0 0 2 0 0 0 -4.4469 -2.6748 0.4815 H 0 0 0 0 0 0 -5.0559 -1.6311 -1.2712 C 0 0 0 0 0 0 -6.6916 -1.0643 -3.0726 H 0 0 0 0 0 0 -6.1575 -0.8688 -1.2775 C 0 0 0 0 0 0 -7.0182 -0.6459 -2.2892 O 0 0 0 0 0 0 -6.3524 -0.3235 0.0498 C 0 0 0 0 0 0 -7.2331 0.4606 0.3941 O 0 0 0 0 0 0 -5.3711 -0.8248 0.8387 N 0 0 0 0 0 0 -5.1792 -0.7053 2.2938 C 0 0 0 0 0 0 -6.4184 -0.4663 3.1455 C 0 0 0 0 0 0 -6.8509 0.8374 3.4556 C 0 0 0 0 0 0 -7.9972 0.9960 4.2515 C 0 0 0 0 0 0 -8.6701 -0.1539 4.6972 C 0 0 0 0 0 0 -8.2638 -1.4045 4.4071 N 0 0 0 0 0 0 -7.1664 -1.5506 3.6425 C 0 0 0 0 0 0 -4.5203 -2.4740 -2.3643 C 0 0 0 0 0 0 -4.0438 -3.5812 -2.1160 O 0 0 0 0 0 0 -4.6196 -1.9782 -3.7677 C 0 0 0 0 0 0 -4.5510 -0.5985 -4.0783 C 0 0 0 0 0 0 -4.6654 -0.1611 -5.4123 C 0 0 0 0 0 0 -4.8414 -1.0971 -6.4485 C 0 0 0 0 0 0 -4.8965 -2.4717 -6.1515 C 0 0 0 0 0 0 -4.7830 -2.9099 -4.8176 C 0 0 0 0 0 0 3.3145 1.4559 -4.2025 H 0 0 0 0 0 0 4.4866 0.3599 -4.9430 H 0 0 0 0 0 0 3.4676 -0.2025 -3.6141 H 0 0 0 0 0 0 6.7336 0.8453 -4.3275 H 0 0 0 0 0 0 8.4263 1.5826 -2.6731 H 0 0 0 0 0 0 7.7171 2.2643 -0.3883 H 0 0 0 0 0 0 5.3500 2.2159 0.2462 H 0 0 0 0 0 0 3.0968 2.8011 0.1081 H 0 0 0 0 0 0 3.3211 1.1310 0.6421 H 0 0 0 0 0 0 0.8610 2.0605 -0.9204 H 0 0 0 0 0 0 0.9433 2.0977 0.8443 H 0 0 0 0 0 0 -1.2470 1.8137 0.0214 H 0 0 0 0 0 0 -3.5381 0.9882 0.0460 H 0 0 0 0 0 0 -2.0897 -3.0862 0.0959 H 0 0 0 0 0 0 0.2340 -2.2452 0.0697 H 0 0 0 0 0 0 -4.6808 -1.6022 2.6645 H 0 0 0 0 0 0 -4.4800 0.1125 2.4715 H 0 0 0 0 0 0 -6.3180 1.7011 3.0857 H 0 0 0 0 0 0 -8.3639 1.9790 4.5054 H 0 0 0 0 0 0 -9.5574 -0.0670 5.3069 H 0 0 0 0 0 0 -6.8714 -2.5666 3.4247 H 0 0 0 0 0 0 -4.3992 0.1377 -3.3009 H 0 0 0 0 0 0 -4.6116 0.8937 -5.6427 H 0 0 0 0 0 0 -4.9257 -0.7615 -7.4724 H 0 0 0 0 0 0 -5.0226 -3.1918 -6.9476 H 0 0 0 0 0 0 -4.8230 -3.9693 -4.6018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 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 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 22 2 0 0 0 20 34 1 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 22 23 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 57 1 0 0 0 27 58 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 62 1 0 0 0 34 36 1 0 0 0 34 35 2 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC03892988 > 18_R_26_20_15_19 > 15.5595 > 0.000105343 > 1 > 18_R_26_20_15_19 $$$$ ZINC03915188 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -0.5691 2.7459 -1.8605 C 0 0 0 0 0 0 -1.3553 1.6976 -1.0650 C 0 0 0 0 0 0 -0.5751 1.1764 0.1512 C 0 0 0 0 0 0 -1.3622 0.1259 0.9503 C 0 0 0 0 0 0 -0.5777 -0.3923 2.1145 C 0 0 0 0 0 0 0.4940 -0.3785 4.1029 C 0 0 0 0 0 0 1.0170 -0.0372 5.3474 C 0 0 0 0 0 0 1.3988 -1.1048 6.2044 C 0 0 0 0 0 0 1.2616 -2.4403 5.7427 C 0 0 0 0 0 0 0.7163 -2.7057 4.5440 N 0 0 0 0 0 0 0.3018 -1.7097 3.7143 C 0 0 0 0 0 0 -0.4703 -1.6860 2.5545 N 0 0 0 0 0 0 -1.3627 -2.8334 2.2868 C 0 0 0 0 0 0 -2.6459 -2.4210 2.9977 C 0 0 0 0 0 0 -2.6563 -2.4111 4.4096 C 0 0 0 0 0 0 -3.3834 -1.4176 5.0885 C 0 0 0 0 0 0 -4.1411 -0.4757 4.3652 C 0 0 0 0 0 0 -4.3473 -0.6817 2.9859 C 0 0 0 0 0 0 -3.6125 -1.6681 2.2992 C 0 0 0 0 0 0 -4.6095 0.7563 5.0188 C 0 0 0 0 0 0 -5.9677 0.8652 5.3893 C 0 0 0 0 0 0 -6.4529 2.0229 6.0267 C 0 0 0 0 0 0 -5.5797 3.0904 6.3023 C 0 0 0 0 0 0 -4.2240 2.9978 5.9341 C 0 0 0 0 0 0 -3.7280 1.8459 5.2887 C 0 0 0 0 0 0 -2.2693 1.8172 4.9145 C 0 0 0 0 0 0 -1.8996 2.1105 3.7512 O 0 0 0 0 0 0 1.7071 -3.6589 6.5318 C 0 0 0 0 0 0 1.8701 -0.8056 7.5145 N 0 0 0 0 0 0 2.9415 -0.0137 7.7618 C 0 0 0 0 0 0 3.7049 0.4943 6.9419 O 0 0 0 0 0 0 3.0485 0.1032 9.2359 C 0 0 0 0 0 0 3.9813 0.7912 10.0293 C 0 0 0 0 0 0 3.8121 0.7073 11.4329 C 0 0 0 0 0 0 2.7436 -0.0426 11.9945 C 0 0 0 0 0 0 1.8208 -0.7252 11.1648 C 0 0 0 0 0 0 2.0163 -0.6202 9.7780 C 0 0 0 0 0 0 1.2476 -1.2057 8.6527 C 0 0 0 0 0 0 0.2860 -1.9640 8.7626 O 0 0 0 0 0 0 -1.1478 3.1009 -2.7138 H 0 0 0 0 0 0 -0.3293 3.6117 -1.2421 H 0 0 0 0 0 0 0.3667 2.3362 -2.2418 H 0 0 0 0 0 0 -1.6150 0.8672 -1.7228 H 0 0 0 0 0 0 -2.2987 2.1345 -0.7329 H 0 0 0 0 0 0 0.3718 0.7472 -0.1785 H 0 0 0 0 0 0 -0.3271 2.0156 0.8036 H 0 0 0 0 0 0 -2.2843 0.5720 1.3259 H 0 0 0 0 0 0 -1.6403 -0.7035 0.3014 H 0 0 0 0 0 0 1.0172 0.9989 5.6625 H 0 0 0 0 0 0 -1.5004 -2.9478 1.2113 H 0 0 0 0 0 0 -0.9431 -3.7543 2.6954 H 0 0 0 0 0 0 -1.9499 -3.0038 4.9705 H 0 0 0 0 0 0 -3.2463 -1.2837 6.1523 H 0 0 0 0 0 0 -4.9572 0.0166 2.4313 H 0 0 0 0 0 0 -3.6473 -1.6828 1.2204 H 0 0 0 0 0 0 -6.6413 0.0459 5.1857 H 0 0 0 0 0 0 -7.4937 2.0896 6.3066 H 0 0 0 0 0 0 -5.9455 3.9798 6.7937 H 0 0 0 0 0 0 -3.5469 3.8139 6.1405 H 0 0 0 0 0 0 2.5881 -3.4426 7.1352 H 0 0 0 0 0 0 0.9057 -3.9969 7.1890 H 0 0 0 0 0 0 1.9605 -4.4828 5.8638 H 0 0 0 0 0 0 4.7866 1.3589 9.5841 H 0 0 0 0 0 0 4.5027 1.2225 12.0856 H 0 0 0 0 0 0 2.6318 -0.0903 13.0686 H 0 0 0 0 0 0 0.9998 -1.2981 11.5737 H 0 0 0 0 0 0 -1.4136 1.4793 5.7620 O 0 5 0 0 0 0 -0.0694 0.3967 3.0967 N 0 3 0 0 0 0 -0.5517 1.3029 3.2919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 12 1 0 0 0 5 68 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 68 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 28 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 50 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 54 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 67 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 38 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03915188 > -25.7043 > 5.09462e-05 > 1 $$$$ ZINC03915189 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 0.4319 0.9446 -2.0925 C 0 0 0 0 0 0 -0.4984 1.0321 -0.8772 C 0 0 0 0 0 0 -0.0801 0.0808 0.2539 C 0 0 0 0 0 0 -1.0149 0.1693 1.4712 C 0 0 0 0 0 0 -0.5763 -0.7056 2.6070 C 0 0 0 0 0 0 -0.1618 -1.3039 4.7458 C 0 0 0 0 0 0 -0.0822 -1.3741 6.1327 C 0 0 0 0 0 0 0.2439 -2.6363 6.6815 C 0 0 0 0 0 0 0.4548 -3.7644 5.8499 C 0 0 0 0 0 0 0.3093 -3.6218 4.5161 N 0 0 0 0 0 0 0.0008 -2.4314 3.9341 C 0 0 0 0 0 0 -0.3693 -2.0650 2.6394 N 0 0 0 0 0 0 -0.8592 -3.1327 1.7371 C 0 0 0 0 0 0 -2.3614 -3.1289 1.9820 C 0 0 0 0 0 0 -2.8381 -3.5566 3.2401 C 0 0 0 0 0 0 -3.9470 -2.9098 3.8126 C 0 0 0 0 0 0 -4.6034 -1.8818 3.1086 C 0 0 0 0 0 0 -4.3071 -1.6955 1.7423 C 0 0 0 0 0 0 -3.1914 -2.3345 1.1669 C 0 0 0 0 0 0 -5.4721 -0.9261 3.8145 C 0 0 0 0 0 0 -6.8664 -0.9688 3.5957 C 0 0 0 0 0 0 -7.7239 -0.0372 4.2114 C 0 0 0 0 0 0 -7.1920 0.9588 5.0499 C 0 0 0 0 0 0 -5.8035 1.0159 5.2746 C 0 0 0 0 0 0 -4.9353 0.0813 4.6729 C 0 0 0 0 0 0 -3.4611 0.1931 4.9662 C 0 0 0 0 0 0 -2.7486 1.0368 4.3668 O 0 0 0 0 0 0 0.7143 -5.0548 6.4183 N 0 0 0 0 0 0 -0.0634 -6.1761 5.8561 C 0 0 0 0 0 0 0.6935 -6.9424 4.7530 C 0 0 0 0 0 0 1.6551 -5.2271 7.3902 C 0 0 0 0 0 0 2.3140 -4.2845 7.8334 O 0 0 0 0 0 0 1.9309 -6.6227 8.0012 C 0 0 0 0 0 0 1.2493 -6.7470 9.3810 C 0 0 0 0 0 0 1.5225 -8.1174 10.0249 C 0 0 0 0 0 0 3.0310 -8.3876 10.1406 C 0 0 0 0 0 0 3.7264 -8.2585 8.7763 C 0 0 0 0 0 0 3.4486 -6.8852 8.1413 C 0 0 0 0 0 0 1.4569 1.2049 -1.8264 H 0 0 0 0 0 0 0.4393 -0.0607 -2.5148 H 0 0 0 0 0 0 0.1104 1.6301 -2.8774 H 0 0 0 0 0 0 -1.5191 0.8052 -1.1892 H 0 0 0 0 0 0 -0.5126 2.0591 -0.5088 H 0 0 0 0 0 0 -0.0566 -0.9377 -0.1284 H 0 0 0 0 0 0 0.9380 0.3154 0.5673 H 0 0 0 0 0 0 -1.0376 1.2001 1.8285 H 0 0 0 0 0 0 -2.0427 -0.0521 1.2011 H 0 0 0 0 0 0 -0.3514 -0.5238 6.7448 H 0 0 0 0 0 0 0.2951 -2.7377 7.7569 H 0 0 0 0 0 0 -0.6087 -2.8967 0.7047 H 0 0 0 0 0 0 -0.4099 -4.0931 1.9947 H 0 0 0 0 0 0 -2.2389 -4.1957 3.8687 H 0 0 0 0 0 0 -4.1859 -3.0748 4.8537 H 0 0 0 0 0 0 -4.8344 -0.9361 1.1835 H 0 0 0 0 0 0 -2.8627 -2.0239 0.1862 H 0 0 0 0 0 0 -7.2791 -1.7236 2.9429 H 0 0 0 0 0 0 -8.7882 -0.0835 4.0348 H 0 0 0 0 0 0 -7.8444 1.6793 5.5209 H 0 0 0 0 0 0 -5.3868 1.7781 5.9171 H 0 0 0 0 0 0 -0.4002 -6.8527 6.6420 H 0 0 0 0 0 0 -0.9930 -5.7905 5.4333 H 0 0 0 0 0 0 0.0865 -7.7640 4.3711 H 0 0 0 0 0 0 0.9256 -6.2934 3.9077 H 0 0 0 0 0 0 1.6329 -7.3671 5.1060 H 0 0 0 0 0 0 1.5519 -7.4178 7.3657 H 0 0 0 0 0 0 1.6075 -5.9574 10.0444 H 0 0 0 0 0 0 0.1727 -6.5997 9.2842 H 0 0 0 0 0 0 1.0540 -8.9036 9.4311 H 0 0 0 0 0 0 1.0614 -8.1630 11.0124 H 0 0 0 0 0 0 3.2013 -9.3828 10.5535 H 0 0 0 0 0 0 3.4756 -7.6831 10.8453 H 0 0 0 0 0 0 3.3805 -9.0504 8.1105 H 0 0 0 0 0 0 4.8013 -8.4032 8.8930 H 0 0 0 0 0 0 3.9301 -6.8283 7.1640 H 0 0 0 0 0 0 3.9124 -6.1100 8.7543 H 0 0 0 0 0 0 -2.9294 -0.5749 5.7978 O 0 5 0 0 0 0 -0.5376 -0.2742 3.8949 N 0 3 0 0 0 0 -1.2077 0.4726 4.1828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 12 1 0 0 0 5 77 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 77 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 28 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 50 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 54 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 76 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 38 74 1 0 0 0 38 75 1 0 0 0 77 78 1 0 0 0 M CHG 2 76 -1 77 1 M END > ZINC03915189 > -12.0766 > 6.713e-05 > 1 $$$$ ZINC03915307 3D Structure written by MMmdl. 79 82 0 0 1 0 999 V2000 -3.7855 7.0978 4.2131 C 0 0 0 0 0 0 -3.7965 5.5648 4.2398 C 0 0 0 0 0 0 -3.9378 4.9481 2.8360 C 0 0 0 0 0 0 -3.8360 3.4087 2.8088 C 0 0 2 0 0 0 -2.8629 3.1273 3.2175 H 0 0 0 0 0 0 -3.8886 2.8884 1.3787 C 0 0 0 0 0 0 -2.6936 2.5415 0.7139 C 0 0 0 0 0 0 -2.7278 2.0632 -0.6103 C 0 0 0 0 0 0 -3.9587 1.9325 -1.2843 C 0 0 0 0 0 0 -5.1550 2.2817 -0.6262 C 0 0 0 0 0 0 -5.1204 2.7596 0.6980 C 0 0 0 0 0 0 -3.9956 1.4152 -2.7073 C 0 0 0 0 0 0 -4.8877 2.8032 3.6190 N 0 0 0 0 0 0 -4.7407 2.2800 4.8453 C 0 0 0 0 0 0 -3.6646 2.2846 5.4372 O 0 0 0 0 0 0 -5.8534 1.7443 5.3876 N 0 0 0 0 0 0 -6.1537 1.3418 6.7609 C 0 0 2 0 0 0 -5.4973 0.5790 7.1812 H 0 0 0 0 0 0 -7.4686 0.7465 6.1959 C 0 0 0 0 0 0 -7.1179 1.6035 4.9532 C 0 0 0 0 0 0 -7.6470 1.9857 3.9297 O 0 0 0 0 0 0 -7.4589 -0.7532 5.8299 C 0 0 0 0 0 0 -7.5489 -1.6914 7.0444 C 0 0 0 0 0 0 -8.8055 1.1813 6.8435 C 0 0 0 0 0 0 -10.0869 0.7738 6.0915 C 0 0 0 0 0 0 -6.4500 2.4508 7.6145 O 0 0 0 0 0 0 -5.4404 3.0717 8.3163 C 0 0 0 0 0 0 -4.1235 2.5703 8.4521 C 0 0 0 0 0 0 -3.1625 3.2802 9.1966 C 0 0 0 0 0 0 -3.5023 4.4950 9.8276 C 0 0 0 0 0 0 -4.8130 4.9977 9.6965 C 0 0 0 0 0 0 -5.7708 4.2855 8.9502 C 0 0 0 0 0 0 -2.4647 5.2608 10.6340 C 0 0 0 0 0 0 -1.9954 4.2415 12.1076 P 0 0 1 0 0 0 -1.0150 3.1612 11.8128 O 0 0 0 0 0 0 -1.4129 5.4221 13.3564 C 0 0 0 0 0 0 -0.0299 5.5932 13.5662 C 0 0 0 0 0 0 0.4310 6.5161 14.5263 C 0 0 0 0 0 0 -0.4928 7.2675 15.2794 C 0 0 0 0 0 0 -1.8761 7.0940 15.0759 C 0 0 0 0 0 0 -2.3357 6.1706 14.1154 C 0 0 0 0 0 0 -3.4266 3.7370 12.6642 O 0 0 0 0 0 0 -2.9523 7.4773 3.6208 H 0 0 0 0 0 0 -4.7083 7.4920 3.7865 H 0 0 0 0 0 0 -3.6868 7.5020 5.2210 H 0 0 0 0 0 0 -4.6134 5.2301 4.8799 H 0 0 0 0 0 0 -2.8785 5.2042 4.7063 H 0 0 0 0 0 0 -3.1548 5.3558 2.1948 H 0 0 0 0 0 0 -4.8828 5.2642 2.3924 H 0 0 0 0 0 0 -1.7434 2.6382 1.2188 H 0 0 0 0 0 0 -1.8045 1.7972 -1.1045 H 0 0 0 0 0 0 -6.1040 2.1867 -1.1340 H 0 0 0 0 0 0 -6.0454 3.0330 1.1833 H 0 0 0 0 0 0 -4.0882 0.3290 -2.7098 H 0 0 0 0 0 0 -3.0847 1.6842 -3.2430 H 0 0 0 0 0 0 -4.8418 1.8343 -3.2525 H 0 0 0 0 0 0 -5.8039 2.7448 3.2041 H 0 0 0 0 0 0 -8.2576 -0.9888 5.1264 H 0 0 0 0 0 0 -6.5403 -0.9974 5.2932 H 0 0 0 0 0 0 -8.4934 -1.5719 7.5755 H 0 0 0 0 0 0 -7.4819 -2.7340 6.7322 H 0 0 0 0 0 0 -6.7412 -1.5077 7.7531 H 0 0 0 0 0 0 -8.8571 0.8061 7.8657 H 0 0 0 0 0 0 -8.8281 2.2675 6.9461 H 0 0 0 0 0 0 -10.9642 1.2094 6.5703 H 0 0 0 0 0 0 -10.0759 1.1189 5.0574 H 0 0 0 0 0 0 -10.2309 -0.3065 6.0873 H 0 0 0 0 0 0 -3.8110 1.6515 7.9814 H 0 0 0 0 0 0 -2.1588 2.8832 9.2761 H 0 0 0 0 0 0 -5.0953 5.9293 10.1658 H 0 0 0 0 0 0 -6.7731 4.6768 8.8551 H 0 0 0 0 0 0 -1.5765 5.4461 10.0301 H 0 0 0 0 0 0 -2.8506 6.2236 10.9684 H 0 0 0 0 0 0 0.6717 5.0058 12.9896 H 0 0 0 0 0 0 1.4920 6.6432 14.6874 H 0 0 0 0 0 0 -0.1396 7.9727 16.0181 H 0 0 0 0 0 0 -2.5838 7.6651 15.6596 H 0 0 0 0 0 0 -3.3959 6.0276 13.9618 H 0 0 0 0 0 0 -3.8375 3.1593 12.0404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 3 49 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 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 11 53 1 0 0 0 12 54 1 0 0 0 12 55 1 0 0 0 12 56 1 0 0 0 13 14 1 0 0 0 13 57 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 19 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 25 65 1 0 0 0 25 66 1 0 0 0 25 67 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 68 1 0 0 0 29 30 1 0 0 0 29 69 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 70 1 0 0 0 32 71 1 0 0 0 33 34 1 0 0 0 33 72 1 0 0 0 33 73 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 34 42 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 74 1 0 0 0 38 39 1 0 0 0 38 75 1 0 0 0 39 40 2 0 0 0 39 76 1 0 0 0 40 41 1 0 0 0 40 77 1 0 0 0 41 78 1 0 0 0 42 79 1 0 0 0 M END > ZINC03915307 > 4_R_13_6_3_5 > 17_S_26_16_19_18 > 34_S_42_35_36_33 > -0.675492 > 6.33774e-05 > 1 > 4_R_13_6_3_5 > 17_S_26_16_19_18 > 34_S_42_35_36_33 $$$$ ZINC03915485 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 9.3333 -5.6443 -5.3655 C 0 0 0 0 0 0 8.7947 -4.2788 -4.9237 C 0 0 0 0 0 0 8.6741 -3.2877 -6.0908 C 0 0 0 0 0 0 8.1282 -1.9214 -5.6499 C 0 0 0 0 0 0 7.9850 -0.9610 -6.7906 C 0 0 0 0 0 0 8.9774 -0.1710 -7.1823 N 0 0 0 0 0 0 8.4633 0.5367 -8.2588 C 0 0 0 0 0 0 7.1726 0.1302 -8.5097 C 0 0 0 0 0 0 6.8789 -0.8550 -7.5595 N 0 0 0 0 0 0 5.6481 -1.6370 -7.4543 C 0 0 0 0 0 0 4.8486 -1.3473 -6.1931 C 0 0 0 0 0 0 4.5102 -0.0242 -5.8413 C 0 0 0 0 0 0 3.7571 0.2303 -4.6792 C 0 0 0 0 0 0 3.3363 -0.8289 -3.8496 C 0 0 0 0 0 0 3.6719 -2.1566 -4.2059 C 0 0 0 0 0 0 4.4204 -2.4112 -5.3712 C 0 0 0 0 0 0 2.5757 -0.4761 -2.7054 N 0 0 0 0 0 0 2.1051 -1.2156 -1.6894 C 0 0 0 0 0 0 2.3191 -2.4248 -1.5475 O 0 0 0 0 0 0 1.2875 -0.4428 -0.6336 C 0 0 2 0 0 0 1.8239 0.4785 -0.4223 H 0 0 0 0 0 0 1.2541 -1.1980 0.7226 C 0 0 0 0 0 0 0.5700 -0.4467 1.8585 C 0 0 0 0 0 0 1.0280 0.8297 2.2509 C 0 0 0 0 0 0 0.3920 1.5199 3.3007 C 0 0 0 0 0 0 -0.7015 0.9363 3.9686 C 0 0 0 0 0 0 -1.1598 -0.3384 3.5840 C 0 0 0 0 0 0 -0.5256 -1.0280 2.5323 C 0 0 0 0 0 0 -0.0488 -0.0980 -1.1514 N 0 0 0 0 0 0 -1.1759 -0.9072 -1.0250 C 0 0 0 0 0 0 -2.2441 -0.2756 -1.5927 C 0 0 0 0 0 0 -1.7716 0.9537 -2.1235 C 0 0 0 0 0 0 -0.4284 1.0418 -1.8822 C 0 0 0 0 0 0 0.4928 2.1290 -2.3220 C 0 0 0 0 0 0 -0.0036 3.1548 -2.8313 O 0 0 0 0 0 0 6.2386 0.5877 -9.5882 C 0 0 0 0 0 0 4.9961 1.0305 -9.0857 O 0 0 0 0 0 0 9.3637 1.6935 -9.1184 Cl 0 0 0 0 0 0 8.6783 -6.1074 -6.1040 H 0 0 0 0 0 0 10.3262 -5.5530 -5.8068 H 0 0 0 0 0 0 9.4088 -6.3246 -4.5167 H 0 0 0 0 0 0 9.4504 -3.8632 -4.1571 H 0 0 0 0 0 0 7.8192 -4.4113 -4.4531 H 0 0 0 0 0 0 8.0236 -3.7081 -6.8578 H 0 0 0 0 0 0 9.6498 -3.1462 -6.5582 H 0 0 0 0 0 0 8.8053 -1.4760 -4.9202 H 0 0 0 0 0 0 7.1778 -2.0318 -5.1321 H 0 0 0 0 0 0 5.9133 -2.6932 -7.4943 H 0 0 0 0 0 0 5.0117 -1.4549 -8.3185 H 0 0 0 0 0 0 4.8196 0.8043 -6.4622 H 0 0 0 0 0 0 3.4932 1.2490 -4.4232 H 0 0 0 0 0 0 3.3564 -2.9960 -3.6068 H 0 0 0 0 0 0 4.6596 -3.4324 -5.6266 H 0 0 0 0 0 0 2.3076 0.5235 -2.6236 H 0 0 0 0 0 0 0.7958 -2.1791 0.6003 H 0 0 0 0 0 0 2.2781 -1.3982 1.0397 H 0 0 0 0 0 0 1.8582 1.2950 1.7385 H 0 0 0 0 0 0 0.7393 2.5030 3.5825 H 0 0 0 0 0 0 -1.1933 1.4710 4.7674 H 0 0 0 0 0 0 -2.0039 -0.7841 4.0886 H 0 0 0 0 0 0 -0.8905 -2.0007 2.2377 H 0 0 0 0 0 0 -1.1232 -1.8620 -0.5262 H 0 0 0 0 0 0 -3.2535 -0.6559 -1.6312 H 0 0 0 0 0 0 -2.3302 1.7085 -2.6574 H 0 0 0 0 0 0 6.6904 1.4053 -10.1510 H 0 0 0 0 0 0 6.0685 -0.2220 -10.2983 H 0 0 0 0 0 0 4.4839 1.4040 -9.7871 H 0 0 0 0 0 0 1.7330 1.9779 -2.2272 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 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 7 38 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 48 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 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 20 29 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 61 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03915485 > 20_S_29_18_22_21 > 12.1267 > 0.000104341 > 1 > 20_S_29_18_22_21 $$$$ ZINC03916522 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.5483 6.8869 -0.3372 C 0 0 0 0 0 0 -2.7086 5.8212 0.3696 C 0 0 0 0 0 0 -2.5777 4.6918 -0.4910 O 0 0 0 0 0 0 -2.4134 3.4754 0.1316 C 0 0 0 0 0 0 -1.1230 2.8448 -0.1467 C 0 0 0 0 0 0 -0.1649 3.4498 -0.9895 C 0 0 0 0 0 0 1.0682 2.8181 -1.2308 C 0 0 0 0 0 0 1.3460 1.5785 -0.6289 C 0 0 0 0 0 0 0.3915 0.9720 0.2098 C 0 0 0 0 0 0 -0.8568 1.6000 0.4581 C 0 0 0 0 0 0 -1.8552 1.0078 1.3042 N 0 0 0 0 0 0 -3.0571 1.6040 1.5825 C 0 0 0 0 0 0 -3.8560 1.0658 2.3522 O 0 0 0 0 0 0 -3.3419 2.9085 0.9474 C 0 0 0 0 0 0 -4.6922 3.5105 1.0833 C 0 0 0 0 0 0 -5.2338 3.7924 2.3579 C 0 0 0 0 0 0 -6.4935 4.4123 2.4727 C 0 0 0 0 0 0 -7.2218 4.7600 1.3173 C 0 0 0 0 0 0 -6.6920 4.4651 0.0451 C 0 0 0 0 0 0 -5.4359 3.8407 -0.0719 C 0 0 0 0 0 0 -8.5652 5.4615 1.4444 C 0 0 0 0 0 0 -9.7770 4.5688 1.7771 C 0 0 1 0 0 0 -9.5759 3.9817 2.6742 H 0 0 0 0 0 0 -11.0439 5.3918 2.0355 C 0 0 0 0 0 0 -11.9077 5.4009 1.1222 O 0 0 0 0 0 0 -10.1208 3.6916 0.6735 N 0 0 0 0 0 0 -9.7422 2.4311 0.4640 C 0 0 0 0 0 0 -8.8918 1.8473 1.1350 O 0 0 0 0 0 0 -10.4644 1.7250 -0.6493 C 0 0 0 0 0 0 -10.3693 2.1888 -1.9904 C 0 0 0 0 0 0 -11.0532 1.5163 -3.0226 C 0 0 0 0 0 0 -11.8273 0.3772 -2.7440 C 0 0 0 0 0 0 -11.9155 -0.0957 -1.4237 C 0 0 0 0 0 0 -11.2409 0.5659 -0.3784 C 0 0 0 0 0 0 -11.4302 -0.0800 1.2174 Cl 0 0 0 0 0 0 -9.4041 3.5540 -2.4436 Cl 0 0 0 0 0 0 -1.5530 -0.3062 1.9026 C 0 0 0 0 0 0 -3.1023 7.1694 -1.2904 H 0 0 0 0 0 0 -4.5565 6.5222 -0.5338 H 0 0 0 0 0 0 -3.6360 7.7837 0.2757 H 0 0 0 0 0 0 -3.1463 5.5905 1.3404 H 0 0 0 0 0 0 -1.7113 6.2127 0.5717 H 0 0 0 0 0 0 -0.3738 4.4017 -1.4559 H 0 0 0 0 0 0 1.7971 3.2851 -1.8770 H 0 0 0 0 0 0 2.2922 1.0901 -0.8116 H 0 0 0 0 0 0 0.6458 0.0206 0.6507 H 0 0 0 0 0 0 -4.6890 3.5334 3.2534 H 0 0 0 0 0 0 -6.9059 4.6200 3.4494 H 0 0 0 0 0 0 -7.2526 4.7170 -0.8429 H 0 0 0 0 0 0 -5.0402 3.6290 -1.0540 H 0 0 0 0 0 0 -8.4693 6.2163 2.2266 H 0 0 0 0 0 0 -8.7708 6.0216 0.5314 H 0 0 0 0 0 0 -10.9490 4.0781 0.2225 H 0 0 0 0 0 0 -10.9753 1.8804 -4.0365 H 0 0 0 0 0 0 -12.3500 -0.1325 -3.5395 H 0 0 0 0 0 0 -12.5097 -0.9699 -1.2021 H 0 0 0 0 0 0 -0.6855 -0.2283 2.5577 H 0 0 0 0 0 0 -2.3543 -0.7407 2.5015 H 0 0 0 0 0 0 -1.3373 -1.0334 1.1200 H 0 0 0 0 0 0 -11.1175 6.0140 3.1141 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 14 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 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 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 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 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 26 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 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 30 36 1 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 35 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03916522 > 22_S_26_24_21_23 > 26.4735 > 5.92569e-05 > 1 > 22_S_26_24_21_23 $$$$ ZINC03917079 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 12.0491 -2.5168 11.7973 C 0 0 0 0 0 0 12.6967 -2.2463 10.4544 C 0 0 0 0 0 0 13.6604 -3.1415 9.9427 C 0 0 0 0 0 0 14.2639 -2.8906 8.6944 C 0 0 0 0 0 0 13.8988 -1.7445 7.9628 C 0 0 0 0 0 0 12.9369 -0.8468 8.4654 C 0 0 0 0 0 0 12.3349 -1.1003 9.7141 C 0 0 0 0 0 0 14.6626 -1.4445 6.3690 S 0 0 0 0 0 0 16.1151 -1.6315 6.4705 O 0 0 0 0 0 0 14.1121 -0.2188 5.7694 O 0 0 0 0 0 0 14.1022 -2.7211 5.3942 N 0 0 0 0 0 0 12.7554 -2.8326 5.0930 C 0 0 0 0 0 0 11.9070 -3.1286 5.9274 O 0 0 0 0 0 0 12.3953 -2.6556 3.6470 C 0 0 0 0 0 0 12.9827 -1.6213 2.8788 C 0 0 0 0 0 0 12.6371 -1.4195 1.5228 C 0 0 0 0 0 0 11.6840 -2.2815 0.9833 C 0 0 0 0 0 0 11.0795 -3.3045 1.7474 C 0 0 0 0 0 0 11.4111 -3.4989 3.0869 C 0 0 0 0 0 0 10.1946 -3.9548 0.8760 N 0 0 0 0 0 0 10.2237 -3.3676 -0.3557 C 0 0 0 0 0 0 9.4227 -3.7557 -1.5544 C 0 0 0 0 0 0 9.3948 -5.1029 1.3543 C 0 0 0 0 0 0 9.7242 -6.3817 0.5962 C 0 0 0 0 0 0 8.8123 -6.8600 -0.3698 C 0 0 0 0 0 0 9.0927 -8.0304 -1.0993 C 0 0 0 0 0 0 10.2868 -8.7412 -0.8682 C 0 0 0 0 0 0 11.1879 -8.2838 0.1141 C 0 0 0 0 0 0 10.9135 -7.1115 0.8449 C 0 0 0 0 0 0 12.0552 -6.5944 2.0349 Cl 0 0 0 0 0 0 10.5802 -10.0057 -1.6529 C 0 0 0 0 0 0 10.2376 -9.8522 -3.0233 O 0 0 0 0 0 0 10.4285 -10.9228 -3.8695 C 0 0 0 0 0 0 10.0817 -10.7336 -5.2226 C 0 0 0 0 0 0 10.2417 -11.7714 -6.1610 C 0 0 0 0 0 0 10.7534 -13.0165 -5.7518 C 0 0 0 0 0 0 11.1036 -13.2197 -4.4040 C 0 0 0 0 0 0 10.9433 -12.1809 -3.4657 C 0 0 0 0 0 0 11.7688 -1.5858 12.2912 H 0 0 0 0 0 0 11.1505 -3.1206 11.6686 H 0 0 0 0 0 0 12.7305 -3.0530 12.4588 H 0 0 0 0 0 0 13.9416 -4.0202 10.5062 H 0 0 0 0 0 0 15.0067 -3.5666 8.2970 H 0 0 0 0 0 0 12.6658 0.0309 7.8974 H 0 0 0 0 0 0 11.5973 -0.4119 10.1022 H 0 0 0 0 0 0 14.7890 -2.8496 4.6582 H 0 0 0 0 0 0 13.6966 -0.9501 3.3471 H 0 0 0 0 0 0 13.0932 -0.6212 0.9517 H 0 0 0 0 0 0 10.9629 -4.2679 3.7029 H 0 0 0 0 0 0 9.4342 -2.9660 -2.3056 H 0 0 0 0 0 0 9.8300 -4.6633 -2.0016 H 0 0 0 0 0 0 8.3858 -3.9427 -1.2741 H 0 0 0 0 0 0 8.3421 -4.8475 1.2229 H 0 0 0 0 0 0 9.5315 -5.2665 2.4214 H 0 0 0 0 0 0 7.8885 -6.3335 -0.5611 H 0 0 0 0 0 0 8.3915 -8.3881 -1.8413 H 0 0 0 0 0 0 12.0982 -8.8319 0.3094 H 0 0 0 0 0 0 10.0050 -10.8196 -1.2085 H 0 0 0 0 0 0 11.6399 -10.2506 -1.5618 H 0 0 0 0 0 0 9.6875 -9.7808 -5.5437 H 0 0 0 0 0 0 9.9708 -11.6120 -7.1947 H 0 0 0 0 0 0 10.8762 -13.8146 -6.4703 H 0 0 0 0 0 0 11.4955 -14.1760 -4.0889 H 0 0 0 0 0 0 11.2227 -12.3792 -2.4427 H 0 0 0 0 0 0 11.1308 -2.3531 -0.2960 N 0 3 0 0 0 0 11.3479 -1.7617 -1.0876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 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 65 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 65 2 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 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 31 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03917079 > 3.71802 > 8.66411e-05 > 1 $$$$ ZINC03917084 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 4.7873 2.0179 -3.7407 C 0 0 0 0 0 0 4.9170 3.4999 -3.6149 C 0 0 0 0 0 0 5.0647 5.6896 -4.1516 C 0 0 0 0 0 0 5.1147 6.9183 -4.8074 C 0 0 0 0 0 0 5.2491 8.0681 -3.9958 C 0 0 0 0 0 0 5.3489 7.9734 -2.5863 C 0 0 0 0 0 0 5.2840 6.7176 -1.9430 C 0 0 0 0 0 0 5.1435 5.5861 -2.7449 C 0 0 0 0 0 0 5.0375 4.2172 -2.4603 N 0 0 0 0 0 0 5.0699 3.7479 -1.0584 C 0 0 0 0 0 0 3.7913 3.0190 -0.6676 C 0 0 0 0 0 0 3.8179 1.6171 -0.5130 C 0 0 0 0 0 0 2.6518 0.9151 -0.1547 C 0 0 0 0 0 0 1.4370 1.5973 0.0645 C 0 0 0 0 0 0 1.4161 3.0036 -0.0778 C 0 0 0 0 0 0 2.5791 3.7127 -0.4357 C 0 0 0 0 0 0 2.4856 5.4319 -0.5845 Cl 0 0 0 0 0 0 0.2437 0.8132 0.4341 C 0 0 0 0 0 0 -0.9940 1.2976 0.6608 C 0 0 0 0 0 0 -2.1864 0.5124 1.0309 C 0 0 0 0 0 0 -2.1569 -0.8918 1.2061 C 0 0 0 0 0 0 -3.3256 -1.5950 1.5589 C 0 0 0 0 0 0 -4.5380 -0.9048 1.7408 C 0 0 0 0 0 0 -4.5795 0.4908 1.5694 C 0 0 0 0 0 0 -3.4103 1.1925 1.2168 C 0 0 0 0 0 0 5.4412 9.2110 -1.7411 C 0 0 0 0 0 0 4.8831 9.2826 -0.6519 O 0 0 0 0 0 0 6.2635 10.2131 -2.2283 N 0 0 0 0 0 0 5.6048 11.7063 -2.7088 S 0 0 0 0 0 0 6.7455 12.5194 -3.1478 O 0 0 0 0 0 0 4.5228 11.3756 -3.6491 O 0 0 0 0 0 0 4.9187 12.3880 -1.1988 C 0 0 0 0 0 0 3.5245 12.4991 -1.0423 C 0 0 0 0 0 0 2.9974 13.0239 0.1549 C 0 0 0 0 0 0 3.8587 13.4403 1.1984 C 0 0 0 0 0 0 5.2557 13.3236 1.0222 C 0 0 0 0 0 0 5.7881 12.7991 -0.1724 C 0 0 0 0 0 0 3.3503 13.9946 2.4649 C 0 0 0 0 0 0 2.0609 14.1728 2.7996 C 0 0 0 0 0 0 3.7820 1.7032 -3.4580 H 0 0 0 0 0 0 4.9754 1.6935 -4.7643 H 0 0 0 0 0 0 5.5030 1.5173 -3.0881 H 0 0 0 0 0 0 5.0308 7.0105 -5.8825 H 0 0 0 0 0 0 5.2418 9.0472 -4.4653 H 0 0 0 0 0 0 5.3019 6.6776 -0.8613 H 0 0 0 0 0 0 5.2396 4.5713 -0.3673 H 0 0 0 0 0 0 5.9297 3.0844 -0.9537 H 0 0 0 0 0 0 4.7348 1.0663 -0.6642 H 0 0 0 0 0 0 2.6963 -0.1594 -0.0420 H 0 0 0 0 0 0 0.5109 3.5658 0.0900 H 0 0 0 0 0 0 0.4097 -0.2488 0.5254 H 0 0 0 0 0 0 -1.1671 2.3583 0.5728 H 0 0 0 0 0 0 -1.2464 -1.4550 1.0771 H 0 0 0 0 0 0 -3.2917 -2.6668 1.6915 H 0 0 0 0 0 0 -5.4341 -1.4447 2.0124 H 0 0 0 0 0 0 -5.5088 1.0239 1.7096 H 0 0 0 0 0 0 -3.4626 2.2641 1.0908 H 0 0 0 0 0 0 6.9816 9.9819 -2.9068 H 0 0 0 0 0 0 2.8634 12.1849 -1.8364 H 0 0 0 0 0 0 1.9258 13.1023 0.2564 H 0 0 0 0 0 0 5.9288 13.6401 1.8064 H 0 0 0 0 0 0 6.8564 12.7145 -0.3078 H 0 0 0 0 0 0 4.0974 14.2846 3.1907 H 0 0 0 0 0 0 1.8008 14.5912 3.7614 H 0 0 0 0 0 0 1.2442 13.9152 2.1435 H 0 0 0 0 0 0 4.9288 4.3912 -4.6449 N 0 3 0 0 0 0 4.8357 4.1144 -5.6136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 9 1 0 0 0 2 66 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 66 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03917084 > 5.2148 > 9.2198e-05 > 1 $$$$ ZINC03917892 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.8817 6.5390 0.9722 C 0 0 0 0 0 0 -3.6277 6.7507 1.8279 C 0 0 0 0 0 0 -3.4868 5.6932 2.9321 C 0 0 0 0 0 0 -2.2240 5.8973 3.7824 C 0 0 0 0 0 0 -2.0695 4.8601 4.8542 C 0 0 0 0 0 0 -2.1620 3.8492 6.8181 C 0 0 0 0 0 0 -1.6467 2.9538 5.9196 C 0 0 0 0 0 0 -1.5990 3.6047 4.7105 N 0 0 0 0 0 0 -1.1381 3.0229 3.5132 C 0 0 0 0 0 0 -1.9404 2.0783 2.8407 C 0 0 0 0 0 0 -1.4888 1.5037 1.6374 C 0 0 0 0 0 0 -0.2337 1.8665 1.1053 C 0 0 0 0 0 0 0.5708 2.8048 1.7854 C 0 0 0 0 0 0 0.1212 3.3818 2.9888 C 0 0 0 0 0 0 0.2434 1.2550 -0.1997 C 0 0 0 0 0 0 -0.2114 2.0723 -1.4143 C 0 0 0 0 0 0 0.2231 1.4389 -2.6064 O 0 0 0 0 0 0 -0.1236 1.9614 -3.7921 C 0 0 0 0 0 0 -0.7685 3.0058 -3.8752 O 0 0 0 0 0 0 0.2725 1.3001 -4.9445 N 0 0 0 0 0 0 -0.2791 1.6181 -6.5365 S 0 0 0 0 0 0 0.5820 0.8365 -7.4359 O 0 0 0 0 0 0 -1.7327 1.3883 -6.5433 O 0 0 0 0 0 0 0.0375 3.3737 -6.7966 C 0 0 0 0 0 0 -1.0541 4.1960 -7.1486 C 0 0 0 0 0 0 -0.8636 5.5748 -7.3655 C 0 0 0 0 0 0 0.4209 6.1346 -7.2293 C 0 0 0 0 0 0 1.5117 5.3169 -6.8741 C 0 0 0 0 0 0 1.3306 3.9356 -6.6542 C 0 0 0 0 0 0 2.7113 2.9920 -6.2120 Cl 0 0 0 0 0 0 -2.4320 3.6570 8.2534 C 0 0 0 0 0 0 -2.6453 2.3610 8.7773 C 0 0 0 0 0 0 -2.9097 2.1695 10.1473 C 0 0 0 0 0 0 -2.9629 3.2746 11.0152 C 0 0 0 0 0 0 -2.7509 4.5699 10.5104 C 0 0 0 0 0 0 -2.4882 4.7587 9.1396 C 0 0 0 0 0 0 -4.9561 7.3025 0.1966 H 0 0 0 0 0 0 -4.8665 5.5687 0.4744 H 0 0 0 0 0 0 -5.7903 6.5936 1.5730 H 0 0 0 0 0 0 -3.6616 7.7485 2.2683 H 0 0 0 0 0 0 -2.7497 6.7308 1.1801 H 0 0 0 0 0 0 -3.4658 4.7033 2.4734 H 0 0 0 0 0 0 -4.3711 5.7182 3.5709 H 0 0 0 0 0 0 -2.2384 6.8732 4.2697 H 0 0 0 0 0 0 -1.3274 5.8643 3.1618 H 0 0 0 0 0 0 -1.3136 1.9311 6.0439 H 0 0 0 0 0 0 -2.9069 1.7944 3.2330 H 0 0 0 0 0 0 -2.1110 0.7853 1.1205 H 0 0 0 0 0 0 1.5355 3.0854 1.3843 H 0 0 0 0 0 0 0.7498 4.0975 3.4996 H 0 0 0 0 0 0 -0.1343 0.2345 -0.2778 H 0 0 0 0 0 0 1.3315 1.1777 -0.1899 H 0 0 0 0 0 0 -1.2995 2.1564 -1.4212 H 0 0 0 0 0 0 0.1948 3.0837 -1.3646 H 0 0 0 0 0 0 0.8313 0.4535 -4.9118 H 0 0 0 0 0 0 -2.0387 3.7634 -7.2517 H 0 0 0 0 0 0 -1.7026 6.2000 -7.6377 H 0 0 0 0 0 0 0.5705 7.1918 -7.3984 H 0 0 0 0 0 0 2.4961 5.7500 -6.7710 H 0 0 0 0 0 0 -2.6186 1.4934 8.1345 H 0 0 0 0 0 0 -3.0739 1.1738 10.5363 H 0 0 0 0 0 0 -3.1645 3.1283 12.0678 H 0 0 0 0 0 0 -2.7872 5.4177 11.1809 H 0 0 0 0 0 0 -2.3167 5.7654 8.7893 H 0 0 0 0 0 0 -2.4201 5.0057 6.1388 N 0 3 0 0 0 0 -2.8376 5.8351 6.5441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 8 1 0 0 0 5 65 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 30 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03917892 > 20.8312 > 0.000104444 > 1 $$$$ ZINC03917892 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.8817 6.5390 0.9722 C 0 0 0 0 0 0 -3.6277 6.7507 1.8279 C 0 0 0 0 0 0 -3.4868 5.6932 2.9321 C 0 0 0 0 0 0 -2.2240 5.8973 3.7824 C 0 0 0 0 0 0 -2.0695 4.8601 4.8542 C 0 0 0 0 0 0 -2.1620 3.8492 6.8181 C 0 0 0 0 0 0 -1.6467 2.9538 5.9196 C 0 0 0 0 0 0 -1.5990 3.6047 4.7105 N 0 0 0 0 0 0 -1.1381 3.0229 3.5132 C 0 0 0 0 0 0 -1.9404 2.0783 2.8407 C 0 0 0 0 0 0 -1.4888 1.5037 1.6374 C 0 0 0 0 0 0 -0.2337 1.8665 1.1053 C 0 0 0 0 0 0 0.5708 2.8048 1.7854 C 0 0 0 0 0 0 0.1212 3.3818 2.9888 C 0 0 0 0 0 0 0.2434 1.2550 -0.1997 C 0 0 0 0 0 0 -0.2114 2.0723 -1.4143 C 0 0 0 0 0 0 0.2231 1.4389 -2.6064 O 0 0 0 0 0 0 -0.1236 1.9614 -3.7921 C 0 0 0 0 0 0 -0.7685 3.0058 -3.8752 O 0 0 0 0 0 0 0.2725 1.3001 -4.9445 N 0 0 0 0 0 0 -0.2791 1.6181 -6.5365 S 0 0 0 0 0 0 0.5820 0.8365 -7.4359 O 0 0 0 0 0 0 -1.7327 1.3883 -6.5433 O 0 0 0 0 0 0 0.0375 3.3737 -6.7966 C 0 0 0 0 0 0 -1.0541 4.1960 -7.1486 C 0 0 0 0 0 0 -0.8636 5.5748 -7.3655 C 0 0 0 0 0 0 0.4209 6.1346 -7.2293 C 0 0 0 0 0 0 1.5117 5.3169 -6.8741 C 0 0 0 0 0 0 1.3306 3.9356 -6.6542 C 0 0 0 0 0 0 2.7113 2.9920 -6.2120 Cl 0 0 0 0 0 0 -2.4320 3.6570 8.2534 C 0 0 0 0 0 0 -2.6453 2.3610 8.7773 C 0 0 0 0 0 0 -2.9097 2.1695 10.1473 C 0 0 0 0 0 0 -2.9629 3.2746 11.0152 C 0 0 0 0 0 0 -2.7509 4.5699 10.5104 C 0 0 0 0 0 0 -2.4882 4.7587 9.1396 C 0 0 0 0 0 0 -4.9561 7.3025 0.1966 H 0 0 0 0 0 0 -4.8665 5.5687 0.4744 H 0 0 0 0 0 0 -5.7903 6.5936 1.5730 H 0 0 0 0 0 0 -3.6616 7.7485 2.2683 H 0 0 0 0 0 0 -2.7497 6.7308 1.1801 H 0 0 0 0 0 0 -3.4658 4.7033 2.4734 H 0 0 0 0 0 0 -4.3711 5.7182 3.5709 H 0 0 0 0 0 0 -2.2384 6.8732 4.2697 H 0 0 0 0 0 0 -1.3274 5.8643 3.1618 H 0 0 0 0 0 0 -1.3136 1.9311 6.0439 H 0 0 0 0 0 0 -2.9069 1.7944 3.2330 H 0 0 0 0 0 0 -2.1110 0.7853 1.1205 H 0 0 0 0 0 0 1.5355 3.0854 1.3843 H 0 0 0 0 0 0 0.7498 4.0975 3.4996 H 0 0 0 0 0 0 -0.1343 0.2345 -0.2778 H 0 0 0 0 0 0 1.3315 1.1777 -0.1899 H 0 0 0 0 0 0 -1.2995 2.1564 -1.4212 H 0 0 0 0 0 0 0.1948 3.0837 -1.3646 H 0 0 0 0 0 0 0.8313 0.4535 -4.9118 H 0 0 0 0 0 0 -2.0387 3.7634 -7.2517 H 0 0 0 0 0 0 -1.7026 6.2000 -7.6377 H 0 0 0 0 0 0 0.5705 7.1918 -7.3984 H 0 0 0 0 0 0 2.4961 5.7500 -6.7710 H 0 0 0 0 0 0 -2.6186 1.4934 8.1345 H 0 0 0 0 0 0 -3.0739 1.1738 10.5363 H 0 0 0 0 0 0 -3.1645 3.1283 12.0678 H 0 0 0 0 0 0 -2.7872 5.4177 11.1809 H 0 0 0 0 0 0 -2.3167 5.7654 8.7893 H 0 0 0 0 0 0 -2.4201 5.0057 6.1388 N 0 3 0 0 0 0 -2.8376 5.8351 6.5441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 8 1 0 0 0 5 65 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 30 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03917892 > 20.8312 > 0.000104444 > 1 $$$$ ZINC03917897 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.3593 3.1592 3.7496 C 0 0 0 0 0 0 -1.0726 3.1123 4.3209 C 0 0 0 0 0 0 -0.9501 2.9008 5.8480 C 0 0 0 0 0 0 -1.8186 1.8990 3.7349 C 0 0 0 0 0 0 -1.8433 4.3896 4.0227 C 0 0 0 0 0 0 -3.1739 6.1332 4.3676 C 0 0 0 0 0 0 -2.8206 6.1448 3.0478 C 0 0 0 0 0 0 -2.0109 5.0514 2.8513 N 0 0 0 0 0 0 -1.4711 4.7345 1.5894 C 0 0 0 0 0 0 -2.1549 3.8505 0.7296 C 0 0 0 0 0 0 -1.6229 3.5531 -0.5396 C 0 0 0 0 0 0 -0.4136 4.1465 -0.9587 C 0 0 0 0 0 0 0.2591 5.0444 -0.1036 C 0 0 0 0 0 0 -0.2710 5.3435 1.1662 C 0 0 0 0 0 0 0.1525 3.8292 -2.3311 C 0 0 0 0 0 0 -0.3925 4.7725 -3.4096 C 0 0 0 0 0 0 0.1385 4.4080 -4.6732 O 0 0 0 0 0 0 -0.2644 5.0660 -5.7704 C 0 0 0 0 0 0 -1.0493 6.0111 -5.7065 O 0 0 0 0 0 0 0.2348 4.6640 -6.9998 N 0 0 0 0 0 0 -0.3387 5.1588 -8.5381 S 0 0 0 0 0 0 0.6366 4.6646 -9.5209 O 0 0 0 0 0 0 -1.7435 4.7306 -8.6325 O 0 0 0 0 0 0 -0.2765 6.9601 -8.5009 C 0 0 0 0 0 0 -1.4717 7.6670 -8.7528 C 0 0 0 0 0 0 -1.4803 9.0756 -8.7378 C 0 0 0 0 0 0 -0.2917 9.7807 -8.4692 C 0 0 0 0 0 0 0.9020 9.0776 -8.2134 C 0 0 0 0 0 0 0.9202 7.6674 -8.2255 C 0 0 0 0 0 0 2.4179 6.8679 -7.8943 Cl 0 0 0 0 0 0 -4.0322 7.0809 5.0992 C 0 0 0 0 0 0 -4.2134 8.4004 4.6241 C 0 0 0 0 0 0 -5.0279 9.3141 5.3205 C 0 0 0 0 0 0 -5.6757 8.9194 6.5045 C 0 0 0 0 0 0 -5.5075 7.6102 6.9894 C 0 0 0 0 0 0 -4.6912 6.6988 6.2917 C 0 0 0 0 0 0 0.9003 4.0452 4.0849 H 0 0 0 0 0 0 0.9387 2.2904 4.0668 H 0 0 0 0 0 0 0.3787 3.1454 2.6611 H 0 0 0 0 0 0 -1.9214 2.7807 6.3296 H 0 0 0 0 0 0 -0.3813 1.9973 6.0759 H 0 0 0 0 0 0 -0.4298 3.7289 6.3324 H 0 0 0 0 0 0 -1.8817 1.9391 2.6486 H 0 0 0 0 0 0 -1.3108 0.9651 3.9822 H 0 0 0 0 0 0 -2.8362 1.8243 4.1209 H 0 0 0 0 0 0 -3.0865 6.8226 2.2464 H 0 0 0 0 0 0 -3.0872 3.3954 1.0329 H 0 0 0 0 0 0 -2.1491 2.8712 -1.1942 H 0 0 0 0 0 0 1.1829 5.5091 -0.4214 H 0 0 0 0 0 0 0.2533 6.0356 1.8100 H 0 0 0 0 0 0 -0.0867 2.7962 -2.5879 H 0 0 0 0 0 0 1.2412 3.8911 -2.2993 H 0 0 0 0 0 0 -1.4819 4.7148 -3.4401 H 0 0 0 0 0 0 -0.1253 5.8054 -3.1812 H 0 0 0 0 0 0 0.9063 3.9077 -7.0844 H 0 0 0 0 0 0 -2.3824 7.1230 -8.9578 H 0 0 0 0 0 0 -2.3980 9.6126 -8.9339 H 0 0 0 0 0 0 -0.2948 10.8617 -8.4600 H 0 0 0 0 0 0 1.8122 9.6222 -8.0079 H 0 0 0 0 0 0 -3.7230 8.7354 3.7219 H 0 0 0 0 0 0 -5.1572 10.3215 4.9488 H 0 0 0 0 0 0 -6.3027 9.6201 7.0392 H 0 0 0 0 0 0 -6.0110 7.3074 7.8974 H 0 0 0 0 0 0 -4.5957 5.6982 6.6857 H 0 0 0 0 0 0 -2.5714 5.0503 4.9351 N 0 3 0 0 0 0 -2.6422 4.7913 5.9111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 8 1 0 0 0 5 65 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 30 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03917897 > 21.6699 > 5.11807e-05 > 1 $$$$ ZINC03917897 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.3593 3.1592 3.7496 C 0 0 0 0 0 0 -1.0726 3.1123 4.3209 C 0 0 0 0 0 0 -0.9501 2.9008 5.8480 C 0 0 0 0 0 0 -1.8186 1.8990 3.7349 C 0 0 0 0 0 0 -1.8433 4.3896 4.0227 C 0 0 0 0 0 0 -3.1739 6.1332 4.3676 C 0 0 0 0 0 0 -2.8206 6.1448 3.0478 C 0 0 0 0 0 0 -2.0109 5.0514 2.8513 N 0 0 0 0 0 0 -1.4711 4.7345 1.5894 C 0 0 0 0 0 0 -2.1549 3.8505 0.7296 C 0 0 0 0 0 0 -1.6229 3.5531 -0.5396 C 0 0 0 0 0 0 -0.4136 4.1465 -0.9587 C 0 0 0 0 0 0 0.2591 5.0444 -0.1036 C 0 0 0 0 0 0 -0.2710 5.3435 1.1662 C 0 0 0 0 0 0 0.1525 3.8292 -2.3311 C 0 0 0 0 0 0 -0.3925 4.7725 -3.4096 C 0 0 0 0 0 0 0.1385 4.4080 -4.6732 O 0 0 0 0 0 0 -0.2644 5.0660 -5.7704 C 0 0 0 0 0 0 -1.0493 6.0111 -5.7065 O 0 0 0 0 0 0 0.2348 4.6640 -6.9998 N 0 0 0 0 0 0 -0.3387 5.1588 -8.5381 S 0 0 0 0 0 0 0.6366 4.6646 -9.5209 O 0 0 0 0 0 0 -1.7435 4.7306 -8.6325 O 0 0 0 0 0 0 -0.2765 6.9601 -8.5009 C 0 0 0 0 0 0 -1.4717 7.6670 -8.7528 C 0 0 0 0 0 0 -1.4803 9.0756 -8.7378 C 0 0 0 0 0 0 -0.2917 9.7807 -8.4692 C 0 0 0 0 0 0 0.9020 9.0776 -8.2134 C 0 0 0 0 0 0 0.9202 7.6674 -8.2255 C 0 0 0 0 0 0 2.4179 6.8679 -7.8943 Cl 0 0 0 0 0 0 -4.0322 7.0809 5.0992 C 0 0 0 0 0 0 -4.2134 8.4004 4.6241 C 0 0 0 0 0 0 -5.0279 9.3141 5.3205 C 0 0 0 0 0 0 -5.6757 8.9194 6.5045 C 0 0 0 0 0 0 -5.5075 7.6102 6.9894 C 0 0 0 0 0 0 -4.6912 6.6988 6.2917 C 0 0 0 0 0 0 0.9003 4.0452 4.0849 H 0 0 0 0 0 0 0.9387 2.2904 4.0668 H 0 0 0 0 0 0 0.3787 3.1454 2.6611 H 0 0 0 0 0 0 -1.9214 2.7807 6.3296 H 0 0 0 0 0 0 -0.3813 1.9973 6.0759 H 0 0 0 0 0 0 -0.4298 3.7289 6.3324 H 0 0 0 0 0 0 -1.8817 1.9391 2.6486 H 0 0 0 0 0 0 -1.3108 0.9651 3.9822 H 0 0 0 0 0 0 -2.8362 1.8243 4.1209 H 0 0 0 0 0 0 -3.0865 6.8226 2.2464 H 0 0 0 0 0 0 -3.0872 3.3954 1.0329 H 0 0 0 0 0 0 -2.1491 2.8712 -1.1942 H 0 0 0 0 0 0 1.1829 5.5091 -0.4214 H 0 0 0 0 0 0 0.2533 6.0356 1.8100 H 0 0 0 0 0 0 -0.0867 2.7962 -2.5879 H 0 0 0 0 0 0 1.2412 3.8911 -2.2993 H 0 0 0 0 0 0 -1.4819 4.7148 -3.4401 H 0 0 0 0 0 0 -0.1253 5.8054 -3.1812 H 0 0 0 0 0 0 0.9063 3.9077 -7.0844 H 0 0 0 0 0 0 -2.3824 7.1230 -8.9578 H 0 0 0 0 0 0 -2.3980 9.6126 -8.9339 H 0 0 0 0 0 0 -0.2948 10.8617 -8.4600 H 0 0 0 0 0 0 1.8122 9.6222 -8.0079 H 0 0 0 0 0 0 -3.7230 8.7354 3.7219 H 0 0 0 0 0 0 -5.1572 10.3215 4.9488 H 0 0 0 0 0 0 -6.3027 9.6201 7.0392 H 0 0 0 0 0 0 -6.0110 7.3074 7.8974 H 0 0 0 0 0 0 -4.5957 5.6982 6.6857 H 0 0 0 0 0 0 -2.5714 5.0503 4.9351 N 0 3 0 0 0 0 -2.6422 4.7913 5.9111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 8 1 0 0 0 5 65 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 46 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 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 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 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 30 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03917897 > 21.6699 > 5.11807e-05 > 1 $$$$ ZINC03917905 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 0.6851 6.2422 -5.6264 C 0 0 0 0 0 0 0.5314 6.9780 -4.4379 C 0 0 0 0 0 0 0.4059 6.3052 -3.2084 C 0 0 0 0 0 0 0.4366 4.8951 -3.1534 C 0 0 0 0 0 0 0.5945 4.1511 -4.3542 C 0 0 0 0 0 0 0.7141 4.8359 -5.5819 C 0 0 0 0 0 0 0.6249 2.6248 -4.3743 C 0 0 0 0 0 0 -0.7869 2.0096 -4.4361 C 0 0 0 0 0 0 -0.7485 0.4976 -4.2336 C 0 0 0 0 0 0 -1.6397 -0.0000 -3.5105 O 0 0 0 0 0 0 0.2945 4.2220 -1.7945 C 0 0 0 0 0 0 1.6182 4.2470 -0.9784 C 0 0 1 0 0 0 2.4331 4.2801 -1.7034 H 0 0 0 0 0 0 1.7943 5.4272 0.0027 C 0 0 1 0 0 0 2.0459 6.3673 -0.4891 H 0 0 0 0 0 0 0.6915 5.5655 1.0655 C 0 0 0 0 0 0 0.9642 4.3680 1.9700 C 0 0 0 0 0 0 2.1960 3.7380 1.3023 C 0 0 1 0 0 0 2.8034 3.1409 1.9830 H 0 0 0 0 0 0 1.9415 3.0566 -0.0543 C 0 0 1 0 0 0 2.9076 2.6648 -0.3753 H 0 0 0 0 0 0 1.0156 1.8795 -0.0973 C 0 0 0 0 0 0 -0.2066 1.7636 0.4214 N 0 0 0 0 0 0 -0.7512 0.6377 -0.1925 C 0 0 0 0 0 0 0.2040 0.1067 -1.0189 C 0 0 0 0 0 0 1.3213 0.8914 -0.9786 O 0 0 0 0 0 0 -2.1296 0.1120 0.0215 C 0 0 0 0 0 0 -2.6836 0.1226 1.1236 O 0 0 0 0 0 0 -2.7360 -0.3227 -1.0866 N 0 0 0 0 0 0 -4.0859 -0.8546 -1.1362 C 0 0 0 0 0 0 -4.4689 -1.1969 -2.5821 C 0 0 0 0 0 0 -5.8837 -1.7777 -2.7061 C 0 0 0 0 0 0 -6.2485 -2.1090 -4.1597 C 0 0 0 0 0 0 -7.6478 -2.6829 -4.2787 C 0 0 0 0 0 0 -7.8509 -4.0764 -4.1982 C 0 0 0 0 0 0 -9.1512 -4.6082 -4.3039 C 0 0 0 0 0 0 -10.2515 -3.7491 -4.4888 C 0 0 0 0 0 0 -10.0517 -2.3574 -4.5672 C 0 0 0 0 0 0 -8.7519 -1.8243 -4.4618 C 0 0 0 0 0 0 -11.8436 -4.4011 -4.6180 Cl 0 0 0 0 0 0 2.8296 4.9244 0.8383 O 0 0 0 0 0 0 0.7764 6.7522 -6.5736 H 0 0 0 0 0 0 0.5051 8.0569 -4.4690 H 0 0 0 0 0 0 0.2818 6.8768 -2.3007 H 0 0 0 0 0 0 0.8236 4.2741 -6.4983 H 0 0 0 0 0 0 1.1963 2.2859 -5.2394 H 0 0 0 0 0 0 1.1750 2.2429 -3.5137 H 0 0 0 0 0 0 -1.4250 2.4385 -3.6644 H 0 0 0 0 0 0 -1.2583 2.2246 -5.3937 H 0 0 0 0 0 0 -0.0583 3.2079 -1.9544 H 0 0 0 0 0 0 -0.5281 4.6891 -1.2593 H 0 0 0 0 0 0 0.8278 6.4915 1.6247 H 0 0 0 0 0 0 -0.3212 5.5743 0.6677 H 0 0 0 0 0 0 0.1151 3.6914 2.0511 H 0 0 0 0 0 0 1.2108 4.7050 2.9770 H 0 0 0 0 0 0 0.2051 -0.7236 -1.7144 H 0 0 0 0 0 0 -2.2350 -0.2165 -1.9887 H 0 0 0 0 0 0 -4.1426 -1.7425 -0.5050 H 0 0 0 0 0 0 -4.7772 -0.1180 -0.7240 H 0 0 0 0 0 0 -4.3856 -0.2991 -3.1974 H 0 0 0 0 0 0 -3.7434 -1.9035 -2.9897 H 0 0 0 0 0 0 -5.9606 -2.6785 -2.0963 H 0 0 0 0 0 0 -6.6043 -1.0656 -2.3024 H 0 0 0 0 0 0 -6.1729 -1.2126 -4.7772 H 0 0 0 0 0 0 -5.5305 -2.8195 -4.5722 H 0 0 0 0 0 0 -7.0096 -4.7390 -4.0535 H 0 0 0 0 0 0 -9.3053 -5.6751 -4.2422 H 0 0 0 0 0 0 -10.8960 -1.6991 -4.7073 H 0 0 0 0 0 0 -8.6031 -0.7555 -4.5194 H 0 0 0 0 0 0 0.1786 -0.1461 -4.7660 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 70 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 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 41 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 20 21 1 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 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03917905 > 12_R_14_20_11_13 > 14_R_41_12_16_15 > 18_S_41_20_17_19 > 20_S_22_18_12_21 > 6.61691 > 0.00012099 > 1 > 12_R_14_20_11_13 > 14_R_41_12_16_15 > 18_S_41_20_17_19 > 20_S_22_18_12_21 $$$$ ZINC03917996 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 12.8571 1.6586 7.5961 C 0 0 0 0 0 0 13.1690 2.7972 6.2226 S 0 0 0 0 0 0 11.4865 3.4393 5.9925 C 0 0 0 0 0 0 11.3437 4.4751 4.8701 C 0 0 0 0 0 0 9.9327 5.0928 4.7674 C 0 0 1 0 0 0 9.6106 5.4452 5.7485 H 0 0 0 0 0 0 9.8654 6.2974 3.8233 C 0 0 0 0 0 0 9.3400 6.1006 2.6989 O 0 0 0 0 0 0 8.9594 4.1541 4.2404 N 0 0 0 0 0 0 8.1427 3.3435 4.9097 C 0 0 0 0 0 0 8.2491 3.1058 6.1136 O 0 0 0 0 0 0 7.0370 2.7461 4.0826 C 0 0 0 0 0 0 7.3707 2.1240 2.8573 C 0 0 0 0 0 0 6.3807 1.5224 2.0602 C 0 0 0 0 0 0 5.0381 1.5389 2.4786 C 0 0 0 0 0 0 4.7005 2.1497 3.7022 C 0 0 0 0 0 0 5.6797 2.7662 4.5134 C 0 0 0 0 0 0 5.2291 3.4300 5.7519 C 0 0 0 0 0 0 4.6193 2.6826 6.7828 C 0 0 0 0 0 0 4.1764 3.3124 7.9627 C 0 0 0 0 0 0 4.3379 4.7006 8.1229 C 0 0 0 0 0 0 4.9416 5.4573 7.1025 C 0 0 0 0 0 0 5.3806 4.8245 5.9231 C 0 0 0 0 0 0 3.9073 5.3052 9.2555 F 0 0 0 0 0 0 3.9677 0.8908 1.6239 C 0 0 0 0 0 0 4.2017 1.1187 0.2410 O 0 0 0 0 0 0 3.2187 0.5702 -0.6256 C 0 0 2 0 0 0 3.0019 -0.4540 -0.3155 H 0 0 0 0 0 0 3.8198 0.5300 -2.0410 C 0 0 0 0 0 0 5.0063 -0.3029 -2.1100 N 0 0 0 0 0 0 6.3174 0.0721 -1.8428 C 0 0 0 0 0 0 7.0960 -1.0461 -2.0347 C 0 0 0 0 0 0 6.2880 -2.1132 -2.4226 N 0 0 0 0 0 0 5.0659 -1.5992 -2.4413 C 0 0 0 0 0 0 1.9253 1.3731 -0.6090 C 0 0 0 0 0 0 0.6848 0.7233 -0.7840 C 0 0 0 0 0 0 -0.5109 1.4693 -0.7858 C 0 0 0 0 0 0 -0.4718 2.8663 -0.6174 C 0 0 0 0 0 0 0.7634 3.5196 -0.4485 C 0 0 0 0 0 0 1.9597 2.7754 -0.4478 C 0 0 0 0 0 0 -1.6221 3.5792 -0.6210 F 0 0 0 0 0 0 12.1279 0.9023 7.3048 H 0 0 0 0 0 0 13.7801 1.1578 7.8872 H 0 0 0 0 0 0 12.4693 2.2011 8.4586 H 0 0 0 0 0 0 11.1501 3.8764 6.9332 H 0 0 0 0 0 0 10.8335 2.5909 5.7916 H 0 0 0 0 0 0 11.6276 4.0396 3.9118 H 0 0 0 0 0 0 12.0548 5.2823 5.0531 H 0 0 0 0 0 0 8.7326 4.4509 3.2906 H 0 0 0 0 0 0 8.4002 2.1058 2.5274 H 0 0 0 0 0 0 6.6512 1.0535 1.1253 H 0 0 0 0 0 0 3.6684 2.1694 4.0196 H 0 0 0 0 0 0 4.5033 1.6151 6.6699 H 0 0 0 0 0 0 3.7181 2.7330 8.7493 H 0 0 0 0 0 0 5.0744 6.5218 7.2252 H 0 0 0 0 0 0 5.8515 5.4125 5.1469 H 0 0 0 0 0 0 2.9907 1.2804 1.9129 H 0 0 0 0 0 0 3.9657 -0.1805 1.8293 H 0 0 0 0 0 0 3.0880 0.1463 -2.7527 H 0 0 0 0 0 0 4.0825 1.5359 -2.3706 H 0 0 0 0 0 0 6.5801 1.0740 -1.5317 H 0 0 0 0 0 0 8.1644 -1.1639 -1.9217 H 0 0 0 0 0 0 4.1946 -2.1814 -2.7042 H 0 0 0 0 0 0 0.6460 -0.3481 -0.9150 H 0 0 0 0 0 0 -1.4618 0.9747 -0.9161 H 0 0 0 0 0 0 0.7914 4.5916 -0.3190 H 0 0 0 0 0 0 2.9072 3.2802 -0.3162 H 0 0 0 0 0 0 10.3207 7.3809 4.2391 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 68 1 0 0 0 9 10 1 0 0 0 9 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 52 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 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 35 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 34 63 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 41 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03917996 > 5_S_9_7_4_6 > 27_S_26_29_35_28 > -16.3091 > 8.2586e-05 > 1 > 5_S_9_7_4_6 > 27_S_26_29_35_28 $$$$ ZINC03917996 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 11.4049 2.1353 8.9172 C 0 0 0 0 0 0 11.0157 0.9280 7.6236 S 0 0 0 0 0 0 10.5222 2.0559 6.2922 C 0 0 0 0 0 0 10.0744 1.3428 5.0107 C 0 0 0 0 0 0 9.7036 2.3228 3.8802 C 0 0 1 0 0 0 10.5339 2.9804 3.6151 H 0 0 0 0 0 0 9.2293 1.5180 2.6641 C 0 0 0 0 0 0 8.1280 0.9250 2.7558 O 0 0 0 0 0 0 8.4937 3.0437 4.2297 N 0 0 0 0 0 0 8.2127 4.2615 3.7646 C 0 0 0 0 0 0 9.0345 5.1744 3.7009 O 0 0 0 0 0 0 6.8766 4.3674 3.0770 C 0 0 0 0 0 0 6.8397 5.0205 1.8251 C 0 0 0 0 0 0 5.6711 5.0197 1.0447 C 0 0 0 0 0 0 4.5154 4.3780 1.5211 C 0 0 0 0 0 0 4.5175 3.7990 2.8050 C 0 0 0 0 0 0 5.6856 3.7811 3.5968 C 0 0 0 0 0 0 5.6073 3.1277 4.9139 C 0 0 0 0 0 0 5.6629 1.7206 5.0197 C 0 0 0 0 0 0 5.6118 1.0949 6.2807 C 0 0 0 0 0 0 5.4951 1.8720 7.4475 C 0 0 0 0 0 0 5.4356 3.2743 7.3521 C 0 0 0 0 0 0 5.4932 3.8983 6.0903 C 0 0 0 0 0 0 5.4383 1.2726 8.6594 F 0 0 0 0 0 0 3.3057 4.2458 0.6174 C 0 0 0 0 0 0 3.5544 3.3119 -0.4292 O 0 0 0 0 0 0 3.5246 1.9467 -0.0161 C 0 0 2 0 0 0 3.8856 1.8466 1.0081 H 0 0 0 0 0 0 4.4921 1.1569 -0.9117 C 0 0 0 0 0 0 5.8666 1.6652 -0.8249 N 0 0 0 0 0 0 6.4688 2.5941 -1.6408 C 0 0 0 0 0 0 7.7499 2.7570 -1.1730 C 0 0 0 0 0 0 6.7274 1.2690 0.1223 C 0 0 0 0 0 0 2.1183 1.3713 -0.0686 C 0 0 0 0 0 0 1.7276 0.3724 0.8493 C 0 0 0 0 0 0 0.4295 -0.1732 0.7920 C 0 0 0 0 0 0 -0.4812 0.2729 -0.1840 C 0 0 0 0 0 0 -0.0945 1.2647 -1.1046 C 0 0 0 0 0 0 1.2029 1.8115 -1.0493 C 0 0 0 0 0 0 -1.7265 -0.2526 -0.2387 F 0 0 0 0 0 0 10.5258 2.7333 9.1582 H 0 0 0 0 0 0 11.7325 1.6234 9.8221 H 0 0 0 0 0 0 12.2023 2.8027 8.5899 H 0 0 0 0 0 0 11.3596 2.7180 6.0697 H 0 0 0 0 0 0 9.7138 2.6875 6.6625 H 0 0 0 0 0 0 9.2347 0.6822 5.2344 H 0 0 0 0 0 0 10.8828 0.6960 4.6665 H 0 0 0 0 0 0 7.7199 2.3968 4.1277 H 0 0 0 0 0 0 7.7406 5.4778 1.4388 H 0 0 0 0 0 0 5.6754 5.4761 0.0657 H 0 0 0 0 0 0 3.6224 3.3226 3.1787 H 0 0 0 0 0 0 5.7770 1.1158 4.1306 H 0 0 0 0 0 0 5.6724 0.0194 6.3566 H 0 0 0 0 0 0 5.3515 3.8681 8.2500 H 0 0 0 0 0 0 5.4579 4.9762 6.0245 H 0 0 0 0 0 0 3.1001 5.2188 0.1700 H 0 0 0 0 0 0 2.4153 3.9713 1.1859 H 0 0 0 0 0 0 4.5023 0.1023 -0.6313 H 0 0 0 0 0 0 4.1768 1.2061 -1.9545 H 0 0 0 0 0 0 5.9478 3.0694 -2.4604 H 0 0 0 0 0 0 8.5673 3.3889 -1.4948 H 0 0 0 0 0 0 6.5685 0.5771 0.9350 H 0 0 0 0 0 0 2.4171 0.0217 1.6038 H 0 0 0 0 0 0 0.1262 -0.9350 1.4953 H 0 0 0 0 0 0 -0.7978 1.6032 -1.8512 H 0 0 0 0 0 0 1.4922 2.5739 -1.7583 H 0 0 0 0 0 0 9.7920 1.6973 1.5635 O 0 5 0 0 0 0 7.8676 1.9218 -0.0996 N 0 3 0 0 0 0 8.6979 1.8263 0.5395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 67 1 0 0 0 9 10 1 0 0 0 9 48 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 51 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 34 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 68 1 0 0 0 33 62 1 0 0 0 33 68 2 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03917996 > 5_S_9_7_4_6 > 27_S_26_29_34_28 > -85.5033 > 6.05968e-05 > 1 > 5_S_9_7_4_6 > 27_S_26_29_34_28 $$$$ ZINC03918001 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -4.6048 0.3412 -2.5890 C 0 0 0 0 0 0 -4.3561 0.2141 -0.7996 S 0 0 0 0 0 0 -2.6785 0.8997 -0.6917 C 0 0 0 0 0 0 -2.0945 0.9505 0.7258 C 0 0 0 0 0 0 -0.7044 1.6143 0.7828 C 0 0 1 0 0 0 -0.7343 2.5900 0.2946 H 0 0 0 0 0 0 -0.1986 1.8476 2.2131 C 0 0 0 0 0 0 0.7450 1.1155 2.6083 O 0 0 0 0 0 0 0.3111 0.7786 0.1739 N 0 0 0 0 0 0 0.8823 0.9399 -1.0154 C 0 0 0 0 0 0 0.3812 1.5497 -1.9606 O 0 0 0 0 0 0 2.2511 0.3388 -1.0932 C 0 0 0 0 0 0 2.3703 -1.0651 -1.1609 C 0 0 0 0 0 0 3.6346 -1.6776 -1.1224 C 0 0 0 0 0 0 4.7941 -0.8866 -1.0016 C 0 0 0 0 0 0 4.6786 0.5167 -0.9946 C 0 0 0 0 0 0 3.4165 1.1474 -1.0192 C 0 0 0 0 0 0 3.3675 2.6151 -0.8931 C 0 0 0 0 0 0 3.8215 3.4425 -1.9422 C 0 0 0 0 0 0 3.7778 4.8458 -1.8216 C 0 0 0 0 0 0 3.2782 5.4359 -0.6447 C 0 0 0 0 0 0 2.8274 4.6198 0.4098 C 0 0 0 0 0 0 2.8794 3.2189 0.2866 C 0 0 0 0 0 0 6.0092 -1.4388 -0.8308 N 0 0 0 0 0 0 6.3226 -2.5983 -0.0057 C 0 0 2 0 0 0 5.7253 -3.4390 -0.3604 H 0 0 0 0 0 0 6.0124 -2.3610 1.4970 C 0 0 0 0 0 0 4.6000 -2.4498 1.8273 N 0 0 0 0 0 0 3.7477 -1.4267 2.2320 C 0 0 0 0 0 0 2.5085 -1.9933 2.4288 C 0 0 0 0 0 0 2.5824 -3.3640 2.1734 N 0 0 0 0 0 0 3.8468 -3.5573 1.8290 C 0 0 0 0 0 0 7.7845 -2.9741 -0.1887 C 0 0 0 0 0 0 8.8077 -2.0559 0.1380 C 0 0 0 0 0 0 10.1604 -2.4098 -0.0355 C 0 0 0 0 0 0 10.4976 -3.6805 -0.5378 C 0 0 0 0 0 0 9.4822 -4.5980 -0.8669 C 0 0 0 0 0 0 8.1287 -4.2461 -0.6934 C 0 0 0 0 0 0 11.7973 -4.0203 -0.7041 F 0 0 0 0 0 0 -5.5906 -0.0358 -2.8599 H 0 0 0 0 0 0 -4.5298 1.3803 -2.9101 H 0 0 0 0 0 0 -3.8517 -0.2417 -3.1196 H 0 0 0 0 0 0 -2.6876 1.9049 -1.1142 H 0 0 0 0 0 0 -2.0294 0.3014 -1.3311 H 0 0 0 0 0 0 -2.0447 -0.0513 1.1535 H 0 0 0 0 0 0 -2.7731 1.5172 1.3652 H 0 0 0 0 0 0 0.8775 0.4050 0.9369 H 0 0 0 0 0 0 1.4804 -1.6768 -1.1980 H 0 0 0 0 0 0 3.6926 -2.7548 -1.1351 H 0 0 0 0 0 0 5.5586 1.1341 -0.8952 H 0 0 0 0 0 0 4.1920 2.9929 -2.8514 H 0 0 0 0 0 0 4.1170 5.4679 -2.6360 H 0 0 0 0 0 0 3.2307 6.5107 -0.5512 H 0 0 0 0 0 0 2.4287 5.0576 1.3142 H 0 0 0 0 0 0 2.5225 2.6030 1.1029 H 0 0 0 0 0 0 6.7887 -0.8158 -0.9734 H 0 0 0 0 0 0 6.5153 -3.1230 2.0941 H 0 0 0 0 0 0 6.4021 -1.4009 1.8365 H 0 0 0 0 0 0 4.0527 -0.3941 2.3264 H 0 0 0 0 0 0 1.5837 -1.5191 2.7313 H 0 0 0 0 0 0 4.2326 -4.5313 1.5664 H 0 0 0 0 0 0 8.5567 -1.0794 0.5264 H 0 0 0 0 0 0 10.9427 -1.7092 0.2157 H 0 0 0 0 0 0 9.7458 -5.5706 -1.2547 H 0 0 0 0 0 0 7.3560 -4.9545 -0.9545 H 0 0 0 0 0 0 -0.7344 2.7609 2.8707 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 66 1 0 0 0 9 10 1 0 0 0 9 47 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03918001 > 5_S_9_7_4_6 > 25_S_24_27_33_26 > -20.0767 > 8.13901e-05 > 1 > 5_S_9_7_4_6 > 25_S_24_27_33_26 $$$$ ZINC03918001 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -5.2786 0.7978 -2.4526 C 0 0 0 0 0 0 -4.6473 -0.1602 -1.0502 S 0 0 0 0 0 0 -2.9809 0.5450 -0.9271 C 0 0 0 0 0 0 -2.1347 -0.0505 0.2044 C 0 0 0 0 0 0 -0.7384 0.5932 0.2937 C 0 0 1 0 0 0 -0.7889 1.6798 0.3938 H 0 0 0 0 0 0 0.0265 -0.0226 1.4712 C 0 0 0 0 0 0 0.4449 -1.1997 1.3329 O 0 0 0 0 0 0 0.0900 0.1541 -0.8148 N 0 0 0 0 0 0 0.9834 0.9601 -1.3915 C 0 0 0 0 0 0 0.7093 2.0798 -1.8158 O 0 0 0 0 0 0 2.3928 0.4286 -1.3421 C 0 0 0 0 0 0 2.6172 -0.9310 -1.6626 C 0 0 0 0 0 0 3.8879 -1.5100 -1.5057 C 0 0 0 0 0 0 4.9622 -0.7253 -1.0479 C 0 0 0 0 0 0 4.7687 0.6479 -0.8167 C 0 0 0 0 0 0 3.4910 1.2390 -0.9296 C 0 0 0 0 0 0 3.3750 2.6546 -0.5301 C 0 0 0 0 0 0 4.0570 3.6579 -1.2523 C 0 0 0 0 0 0 3.9782 5.0087 -0.8600 C 0 0 0 0 0 0 3.2151 5.3713 0.2657 C 0 0 0 0 0 0 2.5323 4.3806 0.9955 C 0 0 0 0 0 0 2.6169 3.0321 0.6008 C 0 0 0 0 0 0 6.1434 -1.2884 -0.7389 N 0 0 0 0 0 0 6.3149 -2.4449 0.1333 C 0 0 2 0 0 0 5.5291 -3.1613 -0.1082 H 0 0 0 0 0 0 6.1940 -2.0815 1.6393 C 0 0 0 0 0 0 4.9465 -1.3986 2.0258 N 0 0 0 0 0 0 4.8307 -0.1839 2.6641 C 0 0 0 0 0 0 3.4879 0.0694 2.7879 C 0 0 0 0 0 0 3.7256 -1.9066 1.7991 C 0 0 0 0 0 0 7.6401 -3.1410 -0.1286 C 0 0 0 0 0 0 8.8520 -2.4133 -0.1182 C 0 0 0 0 0 0 10.0759 -3.0696 -0.3567 C 0 0 0 0 0 0 10.0969 -4.4541 -0.6068 C 0 0 0 0 0 0 8.8937 -5.1835 -0.6186 C 0 0 0 0 0 0 7.6683 -4.5298 -0.3801 C 0 0 0 0 0 0 11.2729 -5.0834 -0.8334 F 0 0 0 0 0 0 -6.3023 0.5006 -2.6803 H 0 0 0 0 0 0 -5.2717 1.8632 -2.2215 H 0 0 0 0 0 0 -4.6649 0.6292 -3.3377 H 0 0 0 0 0 0 -3.0705 1.6228 -0.7863 H 0 0 0 0 0 0 -2.4744 0.3975 -1.8816 H 0 0 0 0 0 0 -2.0508 -1.1313 0.0787 H 0 0 0 0 0 0 -2.6573 0.1035 1.1497 H 0 0 0 0 0 0 0.4797 -0.7318 -0.5063 H 0 0 0 0 0 0 1.7965 -1.5492 -1.9986 H 0 0 0 0 0 0 4.0206 -2.5590 -1.7262 H 0 0 0 0 0 0 5.5882 1.2568 -0.4641 H 0 0 0 0 0 0 4.6363 3.3894 -2.1235 H 0 0 0 0 0 0 4.4950 5.7674 -1.4293 H 0 0 0 0 0 0 3.1429 6.4077 0.5621 H 0 0 0 0 0 0 1.9310 4.6510 1.8516 H 0 0 0 0 0 0 2.0748 2.2847 1.1622 H 0 0 0 0 0 0 6.9690 -0.7280 -0.8997 H 0 0 0 0 0 0 6.2694 -2.9846 2.2470 H 0 0 0 0 0 0 7.0242 -1.4403 1.9374 H 0 0 0 0 0 0 5.6808 0.4185 2.9513 H 0 0 0 0 0 0 2.9270 0.9102 3.1824 H 0 0 0 0 0 0 3.4681 -2.8228 1.2973 H 0 0 0 0 0 0 8.8524 -1.3507 0.0732 H 0 0 0 0 0 0 11.0033 -2.5160 -0.3505 H 0 0 0 0 0 0 8.9167 -6.2456 -0.8144 H 0 0 0 0 0 0 6.7529 -5.1033 -0.3985 H 0 0 0 0 0 0 0.4579 0.7152 2.3744 O 0 5 0 0 0 0 2.8506 -1.0050 2.2413 N 0 3 0 0 0 0 1.8189 -1.0394 2.0610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 65 1 0 0 0 9 10 1 0 0 0 9 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 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 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 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 66 1 0 0 0 31 60 1 0 0 0 31 66 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 66 67 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03918001 > 5_S_9_7_4_6 > 25_S_24_27_32_26 > -77.0474 > 7.57082e-05 > 1 > 5_S_9_7_4_6 > 25_S_24_27_32_26 $$$$ ZINC03918384 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -7.1735 9.9293 4.9949 C 0 0 0 0 0 0 -6.3954 11.0290 5.2811 C 0 0 0 0 0 0 -5.1324 10.8426 5.9036 C 0 0 0 0 0 0 -4.1137 11.6667 6.3244 C 0 0 0 0 0 0 -3.0937 10.8973 6.8747 N 0 0 0 0 0 0 -3.4857 9.6232 6.7867 C 0 0 0 0 0 0 -4.7243 9.5261 6.2077 N 0 0 0 0 0 0 -5.5061 8.4371 5.9279 C 0 0 0 0 0 0 -6.7279 8.6243 5.3191 C 0 0 0 0 0 0 -5.0053 7.0459 6.2831 C 0 0 0 0 0 0 -4.0893 6.4632 5.1966 C 0 0 0 0 0 0 -3.5663 5.0655 5.5578 C 0 0 0 0 0 0 -2.7089 4.4516 4.4366 C 0 0 0 0 0 0 -2.2139 3.0207 4.7343 C 0 0 2 0 0 0 -3.0655 2.4595 5.1225 H 0 0 0 0 0 0 -1.1061 2.9900 5.8060 C 0 0 0 0 0 0 -0.7198 1.6120 6.1106 N 0 0 2 0 0 0 0.3591 1.3497 7.4111 S 0 0 0 0 0 0 0.7368 -0.0686 7.3783 O 0 0 0 0 0 0 1.3720 2.4136 7.3584 O 0 0 0 0 0 0 -0.6858 1.6295 8.8384 C 0 0 0 0 0 0 -0.3034 2.5620 9.8229 C 0 0 0 0 0 0 -1.1487 2.7938 10.9277 C 0 0 0 0 0 0 -2.3697 2.0976 11.0399 C 0 0 0 0 0 0 -2.7494 1.1689 10.0494 C 0 0 0 0 0 0 -1.9065 0.9349 8.9437 C 0 0 0 0 0 0 -3.4029 2.3863 12.3894 Cl 0 0 0 0 0 0 -1.7683 2.3241 3.4536 C 0 0 0 0 0 0 -2.4180 1.1445 3.0292 C 0 0 0 0 0 0 -2.0230 0.5044 1.8391 C 0 0 0 0 0 0 -0.9746 1.0358 1.0630 C 0 0 0 0 0 0 -0.3202 2.2100 1.4847 C 0 0 0 0 0 0 -0.7135 2.8510 2.6752 C 0 0 0 0 0 0 -0.5676 0.3550 -0.2325 C 0 0 0 0 0 0 -1.4312 0.8097 -1.4230 C 0 0 0 0 0 0 -1.0486 0.1129 -2.7290 C 0 0 0 0 0 0 -0.0921 -0.6929 -2.7170 O 0 0 0 0 0 0 -8.1371 10.0663 4.5127 H 0 0 0 0 0 0 -6.7273 12.0318 5.0350 H 0 0 0 0 0 0 -4.0521 12.7437 6.2634 H 0 0 0 0 0 0 -2.8963 8.7858 7.1277 H 0 0 0 0 0 0 -7.3519 7.7677 5.0815 H 0 0 0 0 0 0 -5.8640 6.3890 6.4292 H 0 0 0 0 0 0 -4.4908 7.0732 7.2443 H 0 0 0 0 0 0 -3.2450 7.1326 5.0254 H 0 0 0 0 0 0 -4.6368 6.4158 4.2538 H 0 0 0 0 0 0 -4.4106 4.4064 5.7654 H 0 0 0 0 0 0 -2.9896 5.1300 6.4803 H 0 0 0 0 0 0 -1.8643 5.1010 4.2026 H 0 0 0 0 0 0 -3.3191 4.4193 3.5321 H 0 0 0 0 0 0 -0.2248 3.5384 5.4690 H 0 0 0 0 0 0 -1.4426 3.4709 6.7236 H 0 0 0 0 0 0 -0.3750 1.1327 5.2764 H 0 0 0 0 0 0 0.6330 3.0920 9.7235 H 0 0 0 0 0 0 -0.8624 3.5055 11.6882 H 0 0 0 0 0 0 -3.6860 0.6378 10.1380 H 0 0 0 0 0 0 -2.1817 0.2293 8.1726 H 0 0 0 0 0 0 -3.2282 0.7241 3.6061 H 0 0 0 0 0 0 -2.5301 -0.3913 1.5098 H 0 0 0 0 0 0 0.4783 2.6228 0.8848 H 0 0 0 0 0 0 -0.2039 3.7534 2.9780 H 0 0 0 0 0 0 -0.6446 -0.7266 -0.1123 H 0 0 0 0 0 0 0.4838 0.5587 -0.4404 H 0 0 0 0 0 0 -2.4830 0.6034 -1.2299 H 0 0 0 0 0 0 -1.3361 1.8842 -1.5731 H 0 0 0 0 0 0 -1.7352 0.4064 -3.7302 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 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 9 42 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 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 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 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 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 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 M CHG 1 66 -1 M END > ZINC03918384 > 14_S_16_28_13_15 > -4.10395 > 8.86862e-05 > 1 > 14_S_16_28_13_15 > 17_R_18_16_53 $$$$ ZINC03918463 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.7458 5.7449 2.8429 C 0 0 0 0 0 0 -5.0804 6.1891 2.2207 C 0 0 2 0 0 0 -5.0194 7.2522 1.9782 H 0 0 0 0 0 0 -6.2399 5.9858 3.2143 C 0 0 0 0 0 0 -7.5900 6.4068 2.6632 C 0 0 0 0 0 0 -7.9270 7.7740 2.5782 C 0 0 0 0 0 0 -9.1912 8.1609 2.0905 C 0 0 0 0 0 0 -10.1331 7.1911 1.6828 C 0 0 0 0 0 0 -9.7847 5.8251 1.7600 C 0 0 0 0 0 0 -8.5222 5.4326 2.2471 C 0 0 0 0 0 0 -11.4905 7.6064 1.1807 C 0 0 0 0 0 0 -12.2999 6.7168 0.8336 O 0 0 0 0 0 0 -5.3699 5.4558 0.9798 N 0 0 2 0 0 0 -4.3636 5.6428 -0.4012 S 0 0 0 0 0 0 -3.7826 6.9929 -0.3519 O 0 0 0 0 0 0 -5.1390 5.1885 -1.5622 O 0 0 0 0 0 0 -3.0580 4.4542 -0.1091 C 0 0 0 0 0 0 -3.3946 3.1400 0.2674 C 0 0 0 0 0 0 -2.3734 2.2051 0.5297 C 0 0 0 0 0 0 -1.0203 2.5908 0.4188 C 0 0 0 0 0 0 0.0068 1.6641 0.6827 C 0 0 0 0 0 0 1.3573 2.0501 0.5758 C 0 0 0 0 0 0 1.6989 3.3742 0.2014 C 0 0 0 0 0 0 0.6657 4.2952 -0.0642 C 0 0 0 0 0 0 -0.6876 3.9159 0.0417 C 0 0 0 0 0 0 -1.7115 4.8488 -0.2228 C 0 0 0 0 0 0 2.9897 3.8381 0.0757 O 0 0 0 0 0 0 4.0605 2.9494 0.3753 C 0 0 0 0 0 0 5.4142 3.6223 0.2257 C 0 0 0 0 0 0 5.5804 4.9844 0.5389 C 0 0 0 0 0 0 6.8530 5.5617 0.3932 C 0 0 0 0 0 0 7.9131 4.7506 -0.0544 C 0 0 0 0 0 0 9.2063 5.2912 -0.2142 C 0 0 0 0 0 0 10.2590 4.4709 -0.6621 C 0 0 0 0 0 0 10.0171 3.1145 -0.9488 C 0 0 0 0 0 0 8.7229 2.5828 -0.7863 C 0 0 0 0 0 0 7.6541 3.3839 -0.3407 C 0 0 0 0 0 0 6.4287 2.8400 -0.1959 N 0 0 0 0 0 0 -3.7181 4.6672 3.0067 H 0 0 0 0 0 0 -2.8996 6.0170 2.2131 H 0 0 0 0 0 0 -3.5867 6.2303 3.8061 H 0 0 0 0 0 0 -6.2905 4.9411 3.5244 H 0 0 0 0 0 0 -6.0548 6.5589 4.1239 H 0 0 0 0 0 0 -7.2270 8.5347 2.8893 H 0 0 0 0 0 0 -9.4592 9.2062 2.0275 H 0 0 0 0 0 0 -10.5068 5.0847 1.4453 H 0 0 0 0 0 0 -8.2841 4.3810 2.3030 H 0 0 0 0 0 0 -6.3398 5.6178 0.6949 H 0 0 0 0 0 0 -4.4365 2.8657 0.3522 H 0 0 0 0 0 0 -2.6359 1.1973 0.8167 H 0 0 0 0 0 0 -0.2357 0.6510 0.9688 H 0 0 0 0 0 0 2.1105 1.3066 0.7860 H 0 0 0 0 0 0 0.9222 5.3045 -0.3521 H 0 0 0 0 0 0 -1.4814 5.8654 -0.5073 H 0 0 0 0 0 0 3.9772 2.5905 1.4021 H 0 0 0 0 0 0 4.0175 2.0851 -0.2900 H 0 0 0 0 0 0 4.7360 5.5717 0.8735 H 0 0 0 0 0 0 7.0084 6.6060 0.6194 H 0 0 0 0 0 0 9.3938 6.3321 0.0044 H 0 0 0 0 0 0 11.2519 4.8817 -0.7870 H 0 0 0 0 0 0 10.8221 2.4815 -1.2938 H 0 0 0 0 0 0 8.5306 1.5445 -1.0057 H 0 0 0 0 0 0 -11.7667 8.8264 1.1348 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 63 1 0 0 0 13 14 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 26 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 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 52 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 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 29 38 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 M CHG 1 63 -1 M END > ZINC03918463 > 2_R_13_4_1_3 > -13.6986 > 7.4148e-05 > 1 > 2_R_13_4_1_3 > 13_R_14_2_48 $$$$ ZINC03918494 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.7737 2.6340 3.0862 C 0 0 0 0 0 0 -0.3359 1.8373 2.7548 C 0 0 0 0 0 0 -1.2739 2.3361 1.8344 C 0 0 0 0 0 0 -1.0494 3.6068 1.2732 C 0 0 0 0 0 0 0.0146 4.3743 1.5847 N 0 0 0 0 0 0 0.9016 3.8934 2.4771 C 0 0 0 0 0 0 -2.4775 1.5075 1.4358 C 0 0 0 0 0 0 -3.1124 0.9407 2.5742 O 0 0 0 0 0 0 -4.2632 0.2099 2.3783 C 0 0 0 0 0 0 -4.7619 -0.1709 1.1075 C 0 0 0 0 0 0 -5.9561 -0.9081 1.0095 C 0 0 0 0 0 0 -6.6603 -1.2599 2.1748 C 0 0 0 0 0 0 -6.1849 -0.8979 3.4675 C 0 0 0 0 0 0 -4.9725 -0.1715 3.5347 C 0 0 0 0 0 0 -7.1208 -1.3839 4.4430 C 0 0 0 0 0 0 -8.1041 -2.0272 3.7373 C 0 0 0 0 0 0 -7.8438 -1.9532 2.3763 N 0 0 0 0 0 0 -8.6988 -2.5221 1.3460 C 0 0 0 0 0 0 -8.4819 -4.0386 1.1907 C 0 0 0 0 0 0 -9.4027 -4.6548 0.1364 C 0 0 0 0 0 0 -10.0903 -3.8872 -0.5723 O 0 0 0 0 0 0 -7.0488 -1.2197 5.9306 C 0 0 0 0 0 0 -7.1644 0.2540 6.3459 C 0 0 0 0 0 0 -6.9628 0.4728 7.8502 C 0 0 0 0 0 0 -6.7942 1.9018 8.1206 N 0 0 2 0 0 0 -5.5494 2.3964 9.1883 S 0 0 0 0 0 0 -5.6336 3.8589 9.2880 O 0 0 0 0 0 0 -5.6548 1.5495 10.3849 O 0 0 0 0 0 0 -4.0500 1.9553 8.3058 C 0 0 0 0 0 0 -3.0091 1.3067 8.9983 C 0 0 0 0 0 0 -1.8436 0.9223 8.3056 C 0 0 0 0 0 0 -1.7258 1.1797 6.9250 C 0 0 0 0 0 0 -2.7727 1.8221 6.2316 C 0 0 0 0 0 0 -3.9391 2.2120 6.9237 C 0 0 0 0 0 0 -0.2952 0.7024 6.0908 Cl 0 0 0 0 0 0 1.5087 2.2858 3.7965 H 0 0 0 0 0 0 -0.4678 0.8614 3.1993 H 0 0 0 0 0 0 -1.7396 4.0223 0.5537 H 0 0 0 0 0 0 1.7415 4.5311 2.7101 H 0 0 0 0 0 0 -3.1843 2.1328 0.8872 H 0 0 0 0 0 0 -2.1328 0.7188 0.7654 H 0 0 0 0 0 0 -4.2502 0.0827 0.1919 H 0 0 0 0 0 0 -6.3407 -1.2105 0.0467 H 0 0 0 0 0 0 -4.5857 0.1071 4.5008 H 0 0 0 0 0 0 -8.9894 -2.5415 4.0848 H 0 0 0 0 0 0 -9.7396 -2.3178 1.6007 H 0 0 0 0 0 0 -8.5132 -2.0150 0.3986 H 0 0 0 0 0 0 -7.4528 -4.2492 0.9025 H 0 0 0 0 0 0 -8.6634 -4.5508 2.1347 H 0 0 0 0 0 0 -7.8342 -1.8008 6.4154 H 0 0 0 0 0 0 -6.1043 -1.6296 6.2904 H 0 0 0 0 0 0 -6.4167 0.8331 5.8042 H 0 0 0 0 0 0 -8.1327 0.6494 6.0357 H 0 0 0 0 0 0 -7.8044 0.0858 8.4262 H 0 0 0 0 0 0 -6.0769 -0.0676 8.1882 H 0 0 0 0 0 0 -7.6650 2.3613 8.3814 H 0 0 0 0 0 0 -3.1139 1.1057 10.0547 H 0 0 0 0 0 0 -1.0406 0.4255 8.8302 H 0 0 0 0 0 0 -2.6820 2.0109 5.1704 H 0 0 0 0 0 0 -4.7511 2.7006 6.4046 H 0 0 0 0 0 0 -9.3984 -5.9011 0.0626 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 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 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 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 22 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 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 2 0 0 0 20 61 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 24 54 1 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 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03918494 > -46.9837 > 7.95782e-05 > 1 > 25_R_26_24_56 $$$$ ZINC03919167 3D Structure written by MMmdl. 67 73 0 0 1 0 999 V2000 -0.1791 3.4822 -6.8900 C 0 0 0 0 0 0 -0.2235 3.5146 -5.3571 C 0 0 0 0 0 0 -1.0837 2.3879 -4.7652 C 0 0 0 0 0 0 -1.1420 2.4344 -3.2691 C 0 0 0 0 0 0 -0.2239 1.8483 -2.5120 N 0 0 0 0 0 0 -0.6004 2.1205 -1.2037 C 0 0 0 0 0 0 -1.7418 2.8937 -1.2127 C 0 0 0 0 0 0 -2.0830 3.1004 -2.5631 N 0 0 0 0 0 0 -3.1987 3.8608 -3.1366 C 0 0 0 0 0 0 -4.3661 2.9684 -3.5300 C 0 0 0 0 0 0 -4.7532 2.8635 -4.8817 C 0 0 0 0 0 0 -5.8368 2.0453 -5.2504 C 0 0 0 0 0 0 -6.5774 1.3325 -4.2818 C 0 0 0 0 0 0 -6.1890 1.4558 -2.9282 C 0 0 0 0 0 0 -5.0964 2.2619 -2.5532 C 0 0 0 0 0 0 -7.7130 0.4610 -4.6617 C 0 0 0 0 0 0 -7.7591 -0.8456 -4.1180 C 0 0 0 0 0 0 -8.7924 -1.7432 -4.4436 C 0 0 0 0 0 0 -9.8050 -1.3445 -5.3306 C 0 0 0 0 0 0 -9.7734 -0.0501 -5.8792 C 0 0 0 0 0 0 -8.7468 0.8648 -5.5573 C 0 0 0 0 0 0 -8.8154 2.2018 -6.1794 C 0 0 0 0 0 0 -8.8560 3.6971 -7.6386 N 0 0 0 0 0 0 -9.0690 4.2592 -6.4362 N 0 0 0 0 0 0 -9.0617 3.3165 -5.4806 N 0 0 0 0 0 0 -2.4828 3.4216 -0.0637 C 0 0 0 0 0 0 -3.4627 4.1582 -0.1285 O 0 0 0 0 0 0 0.2047 1.5980 -0.0399 C 0 0 1 0 0 0 -0.1265 2.0634 0.8874 H 0 0 0 0 0 0 0.1145 0.0709 0.1465 C 0 0 0 0 0 0 1.5119 -0.3595 0.5371 C 0 0 0 0 0 0 2.0496 -1.5855 0.9652 C 0 0 0 0 0 0 3.4448 -1.6750 1.1637 C 0 0 0 0 0 0 4.2813 -0.5592 0.9197 C 0 0 0 0 0 0 3.7445 0.6739 0.4832 C 0 0 0 0 0 0 2.3473 0.7367 0.3148 C 0 0 0 0 0 0 1.6891 1.8992 -0.0903 C 0 0 0 0 0 0 2.4217 3.0656 -0.3741 C 0 0 0 0 0 0 3.8263 3.0295 -0.2346 C 0 0 0 0 0 0 4.4774 1.8487 0.1965 C 0 0 0 0 0 0 -1.1773 3.5928 -7.3158 H 0 0 0 0 0 0 0.4390 4.2915 -7.2794 H 0 0 0 0 0 0 0.2370 2.5418 -7.2528 H 0 0 0 0 0 0 -0.6085 4.4805 -5.0290 H 0 0 0 0 0 0 0.7897 3.4377 -4.9600 H 0 0 0 0 0 0 -0.6687 1.4218 -5.0544 H 0 0 0 0 0 0 -2.0891 2.4082 -5.1794 H 0 0 0 0 0 0 -3.5398 4.6408 -2.4612 H 0 0 0 0 0 0 -2.8381 4.3992 -4.0129 H 0 0 0 0 0 0 -4.2380 3.4175 -5.6521 H 0 0 0 0 0 0 -6.1239 1.9903 -6.2918 H 0 0 0 0 0 0 -6.7496 0.9383 -2.1647 H 0 0 0 0 0 0 -4.8365 2.3478 -1.5099 H 0 0 0 0 0 0 -6.9773 -1.1684 -3.4475 H 0 0 0 0 0 0 -8.8031 -2.7354 -4.0182 H 0 0 0 0 0 0 -10.6032 -2.0218 -5.5940 H 0 0 0 0 0 0 -10.5448 0.2726 -6.5635 H 0 0 0 0 0 0 -2.0891 3.1043 0.9011 H 0 0 0 0 0 0 -0.6420 -0.2200 0.8747 H 0 0 0 0 0 0 -0.1167 -0.4191 -0.8006 H 0 0 0 0 0 0 1.4122 -2.4436 1.1214 H 0 0 0 0 0 0 3.8797 -2.6087 1.4888 H 0 0 0 0 0 0 5.3470 -0.6542 1.0647 H 0 0 0 0 0 0 1.9165 3.9670 -0.6894 H 0 0 0 0 0 0 4.4074 3.9134 -0.4525 H 0 0 0 0 0 0 5.5518 1.8457 0.3028 H 0 0 0 0 0 0 -8.7043 2.3709 -7.5038 N 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 28 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 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 67 1 0 0 0 23 24 2 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03919167 > 28_S_6_37_30_29 > 63.0616 > 5.87521e-05 > 1 > 28_S_6_37_30_29 $$$$ ZINC03919167 3D Structure written by MMmdl. 68 74 0 0 1 0 999 V2000 -1.8447 5.2234 -6.5854 C 0 0 0 0 0 0 -1.5229 4.7858 -5.1516 C 0 0 0 0 0 0 -2.3310 3.5496 -4.7253 C 0 0 0 0 0 0 -2.0366 3.0959 -3.3249 C 0 0 0 0 0 0 -1.1626 1.8170 -1.7029 C 0 0 0 0 0 0 -1.9047 2.8262 -1.1395 C 0 0 0 0 0 0 -2.4671 3.5906 -2.1448 N 0 0 0 0 0 0 -3.4843 4.6717 -2.0514 C 0 0 0 0 0 0 -4.8372 4.0449 -2.3260 C 0 0 0 0 0 0 -5.2968 3.0098 -1.4859 C 0 0 0 0 0 0 -6.2289 2.0839 -1.9773 C 0 0 0 0 0 0 -6.7089 2.2013 -3.2952 C 0 0 0 0 0 0 -6.4335 3.3708 -4.0307 C 0 0 0 0 0 0 -5.5066 4.3075 -3.5392 C 0 0 0 0 0 0 -7.3229 1.0421 -3.9470 C 0 0 0 0 0 0 -8.7180 0.9859 -4.1516 C 0 0 0 0 0 0 -9.3029 -0.1258 -4.7867 C 0 0 0 0 0 0 -8.4908 -1.1878 -5.2244 C 0 0 0 0 0 0 -7.0977 -1.1318 -5.0256 C 0 0 0 0 0 0 -6.4946 -0.0258 -4.3904 C 0 0 0 0 0 0 -5.0214 -0.0222 -4.2162 C 0 0 0 0 0 0 -3.1242 -0.4420 -3.4422 N 0 0 0 0 0 0 -2.9784 0.1124 -4.6544 N 0 0 0 0 0 0 -4.1786 0.4314 -5.1566 N 0 0 0 0 0 0 -2.1005 3.0110 0.3191 C 0 0 0 0 0 0 -2.6569 3.9739 0.8385 O 0 0 0 0 0 0 -0.3718 0.6845 -1.1013 C 0 0 1 0 0 0 -0.8457 0.3909 -0.1641 H 0 0 0 0 0 0 -0.2475 -0.5951 -1.9620 C 0 0 0 0 0 0 1.1919 -1.0289 -1.8085 C 0 0 0 0 0 0 1.8934 -2.1633 -2.2510 C 0 0 0 0 0 0 3.2825 -2.2316 -2.0095 C 0 0 0 0 0 0 3.9521 -1.1737 -1.3497 C 0 0 0 0 0 0 3.2501 -0.0288 -0.9080 C 0 0 0 0 0 0 1.8622 0.0023 -1.1484 C 0 0 0 0 0 0 1.0512 1.0652 -0.7463 C 0 0 0 0 0 0 1.6150 2.1732 -0.0852 C 0 0 0 0 0 0 3.0060 2.1788 0.1554 C 0 0 0 0 0 0 3.8113 1.0876 -0.2477 C 0 0 0 0 0 0 -2.8984 5.4840 -6.6934 H 0 0 0 0 0 0 -1.2564 6.0960 -6.8711 H 0 0 0 0 0 0 -1.6257 4.4288 -7.3001 H 0 0 0 0 0 0 -1.7152 5.6187 -4.4761 H 0 0 0 0 0 0 -0.4568 4.5679 -5.0754 H 0 0 0 0 0 0 -2.1038 2.7104 -5.3846 H 0 0 0 0 0 0 -3.4003 3.7046 -4.8197 H 0 0 0 0 0 0 -3.4668 5.1555 -1.0784 H 0 0 0 0 0 0 -3.2544 5.4411 -2.7871 H 0 0 0 0 0 0 -4.8322 2.8121 -0.5329 H 0 0 0 0 0 0 -6.4492 1.1927 -1.4066 H 0 0 0 0 0 0 -6.8185 3.4727 -5.0351 H 0 0 0 0 0 0 -5.1961 5.1174 -4.1829 H 0 0 0 0 0 0 -9.3401 1.8021 -3.8156 H 0 0 0 0 0 0 -10.3718 -0.1633 -4.9380 H 0 0 0 0 0 0 -8.9305 -2.0447 -5.7131 H 0 0 0 0 0 0 -6.4640 -1.9402 -5.3602 H 0 0 0 0 0 0 -1.6873 2.2080 0.9287 H 0 0 0 0 0 0 -0.9533 -1.3702 -1.6600 H 0 0 0 0 0 0 -0.3926 -0.4120 -3.0253 H 0 0 0 0 0 0 1.3831 -2.9592 -2.7753 H 0 0 0 0 0 0 3.8408 -3.0949 -2.3419 H 0 0 0 0 0 0 5.0171 -1.2447 -1.1840 H 0 0 0 0 0 0 1.0049 3.0001 0.2458 H 0 0 0 0 0 0 3.4613 3.0173 0.6629 H 0 0 0 0 0 0 4.8724 1.1080 -0.0451 H 0 0 0 0 0 0 -4.4216 -0.5280 -3.1285 N 0 5 0 0 0 0 -1.2745 2.0323 -3.0512 N 0 3 0 0 0 0 -1.0424 1.3432 -3.7636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 7 1 0 0 0 4 67 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 5 67 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 47 1 0 0 0 8 48 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 51 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 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 21 24 2 0 0 0 21 66 1 0 0 0 22 23 2 0 0 0 22 66 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 67 68 1 0 0 0 M CHG 2 66 -1 67 1 M END > ZINC03919167 > 27_S_5_36_29_28 > 12.8304 > 7.90343e-05 > 1 > 27_S_5_36_29_28 $$$$ ZINC03919169 3D Structure written by MMmdl. 70 76 0 0 1 0 999 V2000 4.6861 5.8711 -2.7389 C 0 0 0 0 0 0 4.9658 5.8622 -1.2314 C 0 0 0 0 0 0 6.0322 6.8987 -0.8368 C 0 0 0 0 0 0 6.3147 6.9731 0.6389 C 0 0 0 0 0 0 6.3329 7.8152 2.6905 C 0 0 0 0 0 0 6.9021 6.5716 2.7394 C 0 0 0 0 0 0 6.9325 6.0788 1.4519 N 0 0 0 0 0 0 7.6232 4.8606 0.9575 C 0 0 0 0 0 0 8.8757 5.3183 0.2410 C 0 0 0 0 0 0 8.9717 5.1855 -1.1596 C 0 0 0 0 0 0 9.8252 6.0457 -1.8738 C 0 0 0 0 0 0 10.5945 7.0055 -1.1864 C 0 0 0 0 0 0 10.6732 6.9524 0.2177 C 0 0 0 0 0 0 9.8170 6.1059 0.9369 C 0 0 0 0 0 0 11.1603 8.1529 -1.9002 C 0 0 0 0 0 0 12.3505 8.0161 -2.6464 C 0 0 0 0 0 0 12.8868 9.1136 -3.3456 C 0 0 0 0 0 0 12.2294 10.3564 -3.3050 C 0 0 0 0 0 0 11.0392 10.4946 -2.5652 C 0 0 0 0 0 0 10.4884 9.4065 -1.8559 C 0 0 0 0 0 0 9.2293 9.6206 -1.1008 C 0 0 0 0 0 0 7.9171 10.1854 0.4304 N 0 0 0 0 0 0 7.2121 10.0156 -0.6957 N 0 0 0 0 0 0 8.0228 9.6145 -1.6857 N 0 0 0 0 0 0 7.4615 5.8931 3.9322 C 0 0 0 0 0 0 7.2522 6.2465 5.0885 O 0 0 0 0 0 0 6.1177 8.7972 3.7666 C 0 0 0 0 0 0 4.8301 8.8858 4.3249 C 0 0 0 0 0 0 4.5559 9.7648 5.3859 C 0 0 0 0 0 0 3.2470 9.8082 5.9111 C 0 0 0 0 0 0 2.9379 10.6728 6.9748 C 0 0 0 0 0 0 3.9401 11.4956 7.5150 C 0 0 0 0 0 0 5.2473 11.4545 6.9934 C 0 0 0 0 0 0 5.5816 10.5888 5.9191 C 0 0 0 0 0 0 6.8913 10.5190 5.3592 C 0 0 0 0 0 0 7.1503 9.6251 4.2777 C 0 0 0 0 0 0 8.4468 9.5745 3.7093 C 0 0 0 0 0 0 9.4823 10.3877 4.1954 C 0 0 0 0 0 0 9.2389 11.2576 5.2680 C 0 0 0 0 0 0 7.9574 11.3222 5.8431 C 0 0 0 0 0 0 3.9215 5.1396 -3.0024 H 0 0 0 0 0 0 4.3356 6.8497 -3.0706 H 0 0 0 0 0 0 5.5847 5.6329 -3.3097 H 0 0 0 0 0 0 5.2643 4.8576 -0.9407 H 0 0 0 0 0 0 4.0384 6.0750 -0.6981 H 0 0 0 0 0 0 5.6795 7.8848 -1.1388 H 0 0 0 0 0 0 6.9737 6.7605 -1.3609 H 0 0 0 0 0 0 6.9612 4.3106 0.2923 H 0 0 0 0 0 0 7.8759 4.1914 1.7775 H 0 0 0 0 0 0 8.2767 4.5690 -1.7113 H 0 0 0 0 0 0 9.7799 6.0727 -2.9533 H 0 0 0 0 0 0 11.2704 7.6834 0.7452 H 0 0 0 0 0 0 9.7880 6.2079 2.0107 H 0 0 0 0 0 0 12.8535 7.0611 -2.6793 H 0 0 0 0 0 0 13.7993 9.0021 -3.9128 H 0 0 0 0 0 0 12.6321 11.2044 -3.8392 H 0 0 0 0 0 0 10.5243 11.4438 -2.5293 H 0 0 0 0 0 0 8.0869 5.0280 3.7190 H 0 0 0 0 0 0 4.0400 8.2580 3.9402 H 0 0 0 0 0 0 2.4702 9.1791 5.5018 H 0 0 0 0 0 0 1.9349 10.7058 7.3752 H 0 0 0 0 0 0 3.7076 12.1632 8.3322 H 0 0 0 0 0 0 5.9705 12.1100 7.4483 H 0 0 0 0 0 0 8.6735 8.9443 2.8618 H 0 0 0 0 0 0 10.4558 10.3552 3.7268 H 0 0 0 0 0 0 10.0327 11.8894 5.6393 H 0 0 0 0 0 0 7.8306 12.0175 6.6550 H 0 0 0 0 0 0 9.2091 9.9095 0.2082 N 0 5 0 0 0 0 6.0180 8.0459 1.3854 N 0 3 0 0 0 0 5.8531 8.9694 0.9832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 7 1 0 0 0 4 69 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 5 69 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 48 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 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 21 24 2 0 0 0 21 68 1 0 0 0 22 23 2 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 34 1 0 0 0 29 30 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 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 69 70 1 0 0 0 M CHG 2 68 -1 69 1 M END > ZINC03919169 > -5.33434 > 7.72688e-05 > 1 $$$$ ZINC03919403 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 2.2481 2.4034 -0.3199 C 0 0 0 0 0 0 2.0094 3.7807 -0.1596 C 0 0 0 0 0 0 0.6879 4.2672 -0.1227 C 0 0 0 0 0 0 -0.4134 3.3896 -0.2437 C 0 0 0 0 0 0 -0.1569 2.0088 -0.4035 C 0 0 0 0 0 0 1.1625 1.5168 -0.4423 C 0 0 0 0 0 0 -1.7962 3.9019 -0.2037 C 0 0 0 0 0 0 -2.8005 3.2219 0.5189 C 0 0 0 0 0 0 -4.1209 3.7087 0.5609 C 0 0 0 0 0 0 -4.4730 4.8935 -0.1264 C 0 0 0 0 0 0 -3.4696 5.5770 -0.8518 C 0 0 0 0 0 0 -2.1506 5.0857 -0.8866 C 0 0 0 0 0 0 -5.8131 5.3906 -0.0869 N 0 0 0 0 0 0 -6.1432 6.6652 0.1624 C 0 0 0 0 0 0 -5.3794 7.6042 0.3938 O 0 0 0 0 0 0 -7.6543 6.8067 0.1229 C 0 0 1 0 0 0 -7.9228 7.4544 -0.7127 H 0 0 0 0 0 0 -8.0121 5.4229 -0.1503 N 0 0 0 0 0 0 -6.9144 4.6431 -0.2945 C 0 0 0 0 0 0 -6.9302 3.4421 -0.5713 O 0 0 0 0 0 0 -9.3034 5.1257 -0.5018 N 0 0 0 0 0 0 -9.8923 4.1026 0.0214 C 0 0 0 0 0 0 -11.3394 3.7803 -0.2676 C 0 0 1 0 0 0 -11.4701 2.6977 -0.2401 H 0 0 0 0 0 0 -12.2935 4.4388 0.7713 C 0 0 0 0 0 0 -12.0302 3.9511 2.2201 C 0 0 0 0 0 0 -12.9763 4.6075 3.2390 C 0 0 0 0 0 0 -14.4484 4.3959 2.8656 C 0 0 0 0 0 0 -14.7239 4.8826 1.4374 C 0 0 0 0 0 0 -13.7844 4.2070 0.4242 C 0 0 0 0 0 0 -11.6977 4.2008 -1.5709 O 0 0 0 0 0 0 -8.2316 7.3343 1.4597 C 0 0 0 0 0 0 -9.6906 7.8166 1.3650 C 0 0 0 0 0 0 -10.3196 8.0772 2.7398 C 0 0 0 0 0 0 -11.8129 8.4181 2.6401 C 0 0 0 0 0 0 -12.4905 8.4904 4.0168 C 0 0 0 0 0 0 -14.0236 8.6164 3.9170 C 0 0 0 0 0 0 -14.7210 8.4893 5.2735 C 0 0 0 0 0 0 -14.0196 8.5257 6.3084 O 0 0 0 0 0 0 3.2609 2.0281 -0.3484 H 0 0 0 0 0 0 2.8388 4.4659 -0.0619 H 0 0 0 0 0 0 0.5196 5.3260 0.0109 H 0 0 0 0 0 0 -0.9805 1.3174 -0.5075 H 0 0 0 0 0 0 1.3396 0.4586 -0.5676 H 0 0 0 0 0 0 -2.5580 2.3185 1.0588 H 0 0 0 0 0 0 -4.8608 3.1612 1.1270 H 0 0 0 0 0 0 -3.7020 6.4864 -1.3873 H 0 0 0 0 0 0 -1.4058 5.6244 -1.4534 H 0 0 0 0 0 0 -9.3674 3.4517 0.7228 H 0 0 0 0 0 0 -12.1243 5.5166 0.7505 H 0 0 0 0 0 0 -12.1436 2.8675 2.2701 H 0 0 0 0 0 0 -11.0068 4.1697 2.5253 H 0 0 0 0 0 0 -12.7720 5.6760 3.2946 H 0 0 0 0 0 0 -12.7884 4.2148 4.2389 H 0 0 0 0 0 0 -15.0863 4.9342 3.5699 H 0 0 0 0 0 0 -14.7071 3.3406 2.9560 H 0 0 0 0 0 0 -14.5968 5.9657 1.3937 H 0 0 0 0 0 0 -15.7639 4.6870 1.1745 H 0 0 0 0 0 0 -14.0107 4.5963 -0.5688 H 0 0 0 0 0 0 -13.9930 3.1374 0.3861 H 0 0 0 0 0 0 -11.2834 5.0418 -1.7051 H 0 0 0 0 0 0 -8.1519 6.5526 2.2167 H 0 0 0 0 0 0 -7.6229 8.1630 1.8261 H 0 0 0 0 0 0 -9.7432 8.7200 0.7562 H 0 0 0 0 0 0 -10.2989 7.0749 0.8530 H 0 0 0 0 0 0 -10.2056 7.1867 3.3598 H 0 0 0 0 0 0 -9.7907 8.8808 3.2538 H 0 0 0 0 0 0 -11.9497 9.3636 2.1143 H 0 0 0 0 0 0 -12.3172 7.6596 2.0408 H 0 0 0 0 0 0 -12.2506 7.5961 4.5939 H 0 0 0 0 0 0 -12.0943 9.3294 4.5902 H 0 0 0 0 0 0 -14.3040 9.5724 3.4772 H 0 0 0 0 0 0 -14.4264 7.8352 3.2731 H 0 0 0 0 0 0 -15.9621 8.3546 5.2419 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 48 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 18 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 30 1 0 0 0 25 26 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 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 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 37 72 1 0 0 0 37 73 1 0 0 0 38 39 2 0 0 0 38 74 1 0 0 0 M CHG 1 74 -1 M END > ZINC03919403 > 16_S_18_14_32_17 > 23_R_31_22_25_24 > 54.4829 > 9.07946e-05 > 1 > 16_S_18_14_32_17 > 23_R_31_22_25_24 $$$$ ZINC03919764 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.0167 7.1420 1.5256 C 0 0 0 0 0 0 -0.3272 5.7394 1.0764 C 0 0 0 0 0 0 -1.6154 5.2109 1.2646 C 0 0 0 0 0 0 -1.8706 3.9002 0.8277 C 0 0 0 0 0 0 -0.8290 3.1717 0.2212 C 0 0 0 0 0 0 -1.0594 1.8540 -0.2215 C 0 0 0 0 0 0 -0.0184 1.1300 -0.8270 C 0 0 0 0 0 0 1.2483 1.7203 -0.9852 C 0 0 0 0 0 0 1.4910 3.0424 -0.5367 C 0 0 0 0 0 0 0.4447 3.7862 0.0681 C 0 0 0 0 0 0 0.6687 5.0528 0.4920 N 0 0 0 0 0 0 2.7180 3.6595 -0.6750 O 0 0 0 0 0 0 3.8782 2.8471 -0.7574 C 0 0 0 0 0 0 5.1270 3.6831 -0.4841 C 0 0 0 0 0 0 6.0427 3.9759 -1.5275 C 0 0 0 0 0 0 7.1748 4.7708 -1.2748 C 0 0 0 0 0 0 7.4151 5.2811 0.0105 C 0 0 0 0 0 0 6.5260 4.9903 1.0646 C 0 0 0 0 0 0 5.3692 4.1962 0.8219 C 0 0 0 0 0 0 4.4309 3.9203 1.9116 C 0 0 0 0 0 0 3.6984 3.7038 2.7813 N 0 0 0 0 0 0 6.8192 5.5346 2.3493 N 0 0 0 0 0 0 6.5084 6.9503 2.5550 C 0 0 0 0 0 0 7.4141 4.7736 3.3028 C 0 0 0 0 0 0 7.6792 3.5811 3.1224 O 0 0 0 0 0 0 7.7352 5.3917 4.6722 C 0 0 0 0 0 0 8.6526 4.5261 5.4082 N 0 0 0 0 0 0 9.8239 4.9081 5.9220 C 0 0 0 0 0 0 10.1849 6.0833 5.9347 O 0 0 0 0 0 0 10.5817 3.7806 6.4330 C 0 0 0 0 0 0 11.7892 3.9737 7.0003 C 0 0 0 0 0 0 12.6720 2.9334 7.5584 C 0 0 0 0 0 0 12.3412 1.5596 7.5359 C 0 0 0 0 0 0 13.2200 0.6073 8.0851 C 0 0 0 0 0 0 14.4371 1.0136 8.6631 C 0 0 0 0 0 0 14.7864 2.3855 8.6959 C 0 0 0 0 0 0 13.8958 3.3266 8.1417 C 0 0 0 0 0 0 15.9535 2.8762 9.2397 O 0 0 0 0 0 0 16.8703 1.9511 9.8051 C 0 0 0 0 0 0 5.8196 3.3943 -3.1409 Cl 0 0 0 0 0 0 0.0518 7.8113 0.6662 H 0 0 0 0 0 0 -0.7205 7.5228 2.2320 H 0 0 0 0 0 0 0.9923 7.1562 2.0123 H 0 0 0 0 0 0 -2.3930 5.7950 1.7361 H 0 0 0 0 0 0 -2.8492 3.4633 0.9593 H 0 0 0 0 0 0 -2.0309 1.3972 -0.1006 H 0 0 0 0 0 0 -0.1902 0.1201 -1.1740 H 0 0 0 0 0 0 2.0230 1.1429 -1.4650 H 0 0 0 0 0 0 3.8355 2.0354 -0.0287 H 0 0 0 0 0 0 3.9141 2.3700 -1.7346 H 0 0 0 0 0 0 7.8632 4.9907 -2.0779 H 0 0 0 0 0 0 8.2920 5.8879 0.1865 H 0 0 0 0 0 0 5.9160 7.1002 3.4587 H 0 0 0 0 0 0 7.4214 7.5426 2.6290 H 0 0 0 0 0 0 5.9265 7.3500 1.7229 H 0 0 0 0 0 0 8.1561 6.3897 4.5449 H 0 0 0 0 0 0 6.8123 5.4970 5.2422 H 0 0 0 0 0 0 8.4589 3.5381 5.3321 H 0 0 0 0 0 0 10.1697 2.7874 6.3539 H 0 0 0 0 0 0 12.1694 4.9854 7.0620 H 0 0 0 0 0 0 11.4174 1.2132 7.0999 H 0 0 0 0 0 0 12.9592 -0.4406 8.0627 H 0 0 0 0 0 0 15.0843 0.2541 9.0736 H 0 0 0 0 0 0 14.1662 4.3722 8.1695 H 0 0 0 0 0 0 16.4245 1.4073 10.6391 H 0 0 0 0 0 0 17.2301 1.2404 9.0599 H 0 0 0 0 0 0 17.7353 2.4914 10.1893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 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 40 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03919764 > 1.19321 > 8.30532e-05 > 1 $$$$ ZINC03920264 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 6.2716 -0.6153 2.6516 C 0 0 0 0 0 0 5.9309 0.7255 1.9821 C 0 0 0 0 0 0 7.1600 1.3635 1.3140 C 0 0 0 0 0 0 4.7710 0.5754 0.9957 C 0 0 0 0 0 0 3.5066 1.1826 1.1772 C 0 0 0 0 0 0 2.5407 1.0157 0.1574 C 0 0 0 0 0 0 2.8745 0.2248 -0.9682 C 0 0 0 0 0 0 1.9360 -0.0181 -2.0651 C 0 0 0 0 0 0 2.2702 -0.7864 -3.1127 C 0 0 0 0 0 0 3.5788 -1.4195 -3.2259 C 0 0 0 0 0 0 3.8686 -2.0966 -4.2144 O 0 0 0 0 0 0 4.4562 -1.1965 -2.2021 N 0 0 0 0 0 0 4.1503 -0.3775 -1.0559 C 0 0 0 0 0 0 5.0596 -0.1854 -0.0758 N 0 0 0 0 0 0 5.7542 -1.9012 -2.2392 C 0 0 0 0 0 0 5.6497 -3.3674 -1.8428 C 0 0 0 0 0 0 5.4939 -3.7152 -0.4845 C 0 0 0 0 0 0 5.3900 -5.0679 -0.1067 C 0 0 0 0 0 0 5.4384 -6.0783 -1.0865 C 0 0 0 0 0 0 5.5895 -5.7349 -2.4440 C 0 0 0 0 0 0 5.6952 -4.3822 -2.8217 C 0 0 0 0 0 0 1.2048 1.6304 0.2835 C 0 0 0 0 0 0 0.1208 0.8853 0.7964 C 0 0 0 0 0 0 -1.1544 1.4701 0.9272 C 0 0 0 0 0 0 -1.3562 2.8092 0.5460 C 0 0 0 0 0 0 -0.2838 3.5607 0.0316 C 0 0 0 0 0 0 0.9899 2.9722 -0.0994 C 0 0 0 0 0 0 -2.5796 3.3726 0.6746 F 0 0 0 0 0 0 3.1683 1.9889 2.3651 C 0 0 0 0 0 0 3.1404 1.5200 3.6266 C 0 0 0 0 0 0 2.8056 2.3277 4.8714 C 0 0 2 0 0 0 3.6337 2.2144 5.5729 H 0 0 0 0 0 0 1.4993 1.8303 5.5238 C 0 0 0 0 0 0 1.2106 2.4261 6.9199 C 0 0 2 0 0 0 2.1093 2.3220 7.5319 H 0 0 0 0 0 0 0.0405 1.7050 7.6228 C 0 0 0 0 0 0 0.0024 1.9290 9.1347 C 0 0 0 0 0 0 0.5820 1.1677 9.9085 O 0 0 0 0 0 0 -0.7144 3.0041 9.4860 O 0 0 0 0 0 0 -0.8114 3.3463 10.8572 C 0 0 0 0 0 0 0.9303 3.8127 6.7824 O 0 0 0 0 0 0 2.6703 3.7009 4.5681 O 0 0 0 0 0 0 7.0646 -0.4977 3.3898 H 0 0 0 0 0 0 5.4009 -1.0294 3.1597 H 0 0 0 0 0 0 6.6063 -1.3489 1.9174 H 0 0 0 0 0 0 5.6452 1.4130 2.7749 H 0 0 0 0 0 0 6.9069 2.3324 0.8828 H 0 0 0 0 0 0 7.9639 1.5195 2.0330 H 0 0 0 0 0 0 7.5488 0.7355 0.5116 H 0 0 0 0 0 0 0.9559 0.4343 -2.0270 H 0 0 0 0 0 0 1.5552 -0.9470 -3.9066 H 0 0 0 0 0 0 6.1807 -1.8311 -3.2414 H 0 0 0 0 0 0 6.5061 -1.4263 -1.6102 H 0 0 0 0 0 0 5.4556 -2.9422 0.2700 H 0 0 0 0 0 0 5.2727 -5.3298 0.9347 H 0 0 0 0 0 0 5.3572 -7.1162 -0.7980 H 0 0 0 0 0 0 5.6206 -6.5079 -3.1980 H 0 0 0 0 0 0 5.7977 -4.1242 -3.8666 H 0 0 0 0 0 0 0.2739 -0.1421 1.0933 H 0 0 0 0 0 0 -1.9799 0.8958 1.3207 H 0 0 0 0 0 0 -0.4410 4.5891 -0.2583 H 0 0 0 0 0 0 1.8125 3.5544 -0.4891 H 0 0 0 0 0 0 2.9377 3.0297 2.1841 H 0 0 0 0 0 0 3.3717 0.4788 3.8001 H 0 0 0 0 0 0 0.6565 1.9983 4.8510 H 0 0 0 0 0 0 1.5761 0.7471 5.6317 H 0 0 0 0 0 0 -0.9168 1.9875 7.1854 H 0 0 0 0 0 0 0.1381 0.6291 7.4767 H 0 0 0 0 0 0 -1.4223 4.2411 10.9751 H 0 0 0 0 0 0 -1.2732 2.5394 11.4277 H 0 0 0 0 0 0 0.1748 3.5488 11.2770 H 0 0 0 0 0 0 0.0743 3.9253 6.3908 H 0 0 0 0 0 0 2.2649 4.1125 5.3287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 3 49 1 0 0 0 4 14 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 22 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 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 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 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 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 42 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 41 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC03920264 > 31_S_42_30_33_32 > 34_R_41_36_33_35 > 9.05134 > 7.71073e-05 > 1 > 31_S_42_30_33_32 > 34_R_41_36_33_35 $$$$ ZINC03920704 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 7.2937 3.0940 4.2267 C 0 0 0 0 0 0 7.9592 1.7292 4.0163 C 0 0 0 0 0 0 6.9397 0.5828 3.9427 C 0 0 0 0 0 0 7.6035 -0.7857 3.7281 C 0 0 0 0 0 0 6.6074 -1.8997 3.6370 C 0 0 0 0 0 0 6.1361 -2.5466 4.7055 N 0 0 0 0 0 0 5.2548 -3.4796 4.2066 N 0 0 0 0 0 0 5.2632 -3.3102 2.8810 C 0 0 0 0 0 0 6.0765 -2.3169 2.4695 N 0 0 0 0 0 0 6.3220 -1.8289 1.1183 C 0 0 0 0 0 0 7.6497 -2.2837 0.5261 C 0 0 0 0 0 0 8.3508 -3.4052 1.0260 C 0 0 0 0 0 0 9.5555 -3.8186 0.4272 C 0 0 0 0 0 0 10.0660 -3.1255 -0.6930 C 0 0 0 0 0 0 9.3864 -1.9886 -1.1709 C 0 0 0 0 0 0 8.1831 -1.5740 -0.5699 C 0 0 0 0 0 0 11.2612 -3.4974 -1.3528 N 0 0 0 0 0 0 11.7348 -4.7235 -1.6020 C 0 0 0 0 0 0 11.2198 -5.7451 -1.1343 O 0 0 0 0 0 0 13.0293 -4.8425 -2.3815 C 0 0 0 0 0 0 13.8923 -5.9041 -2.0084 C 0 0 0 0 0 0 15.0780 -6.1801 -2.7128 C 0 0 0 0 0 0 15.4197 -5.4027 -3.8293 C 0 0 0 0 0 0 14.5784 -4.3476 -4.2224 C 0 0 0 0 0 0 13.3949 -4.0370 -3.5131 C 0 0 0 0 0 0 12.6034 -2.8622 -4.0263 C 0 0 0 0 0 0 12.1869 -2.0073 -3.2128 O 0 0 0 0 0 0 4.2951 -4.2674 1.7636 S 0 0 0 0 0 0 4.4293 -5.8713 2.6063 C 0 0 0 0 0 0 4.0852 -6.9927 1.6293 C 0 0 0 0 0 0 2.8044 -7.5784 1.7493 C 0 0 0 0 0 0 2.3868 -8.5937 0.8718 C 0 0 0 0 0 0 3.2487 -9.0332 -0.1452 C 0 0 0 0 0 0 4.5245 -8.4564 -0.2808 C 0 0 0 0 0 0 4.9694 -7.4335 0.5956 C 0 0 0 0 0 0 6.3474 -6.8682 0.3942 C 0 0 0 0 0 0 7.0121 -6.3294 1.2793 O 0 0 0 0 0 0 6.7923 -7.0226 -0.8676 O 0 0 0 0 0 0 8.0610 -6.5006 -1.2308 C 0 0 0 0 0 0 6.7243 3.1172 5.1564 H 0 0 0 0 0 0 8.0407 3.8868 4.2754 H 0 0 0 0 0 0 6.6121 3.3316 3.4092 H 0 0 0 0 0 0 8.6630 1.5429 4.8289 H 0 0 0 0 0 0 8.5497 1.7550 3.0990 H 0 0 0 0 0 0 6.2354 0.7745 3.1326 H 0 0 0 0 0 0 6.3512 0.5536 4.8611 H 0 0 0 0 0 0 8.2789 -1.0032 4.5563 H 0 0 0 0 0 0 8.2241 -0.7757 2.8318 H 0 0 0 0 0 0 6.2870 -0.7396 1.1365 H 0 0 0 0 0 0 5.5161 -2.1486 0.4581 H 0 0 0 0 0 0 7.9744 -3.9762 1.8617 H 0 0 0 0 0 0 10.0708 -4.6810 0.8242 H 0 0 0 0 0 0 9.7844 -1.4464 -2.0200 H 0 0 0 0 0 0 7.6682 -0.7136 -0.9711 H 0 0 0 0 0 0 11.6828 -2.7829 -1.9783 H 0 0 0 0 0 0 13.6296 -6.5315 -1.1687 H 0 0 0 0 0 0 15.7129 -6.9971 -2.4051 H 0 0 0 0 0 0 16.3195 -5.6110 -4.3880 H 0 0 0 0 0 0 14.8357 -3.7466 -5.0838 H 0 0 0 0 0 0 5.4149 -6.0140 3.0470 H 0 0 0 0 0 0 3.7381 -5.8709 3.4495 H 0 0 0 0 0 0 2.1252 -7.2400 2.5183 H 0 0 0 0 0 0 1.4041 -9.0298 0.9758 H 0 0 0 0 0 0 2.9333 -9.8113 -0.8249 H 0 0 0 0 0 0 5.1661 -8.8192 -1.0713 H 0 0 0 0 0 0 8.0471 -5.4109 -1.2096 H 0 0 0 0 0 0 8.8425 -6.8530 -0.5562 H 0 0 0 0 0 0 8.3208 -6.8136 -2.2417 H 0 0 0 0 0 0 12.4394 -2.7463 -5.2579 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 69 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC03920704 > -19.5613 > 7.79029e-05 > 1 $$$$ ZINC03920709 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 1.8135 -1.6186 0.1881 C 0 0 0 0 0 0 0.5457 -0.8085 -0.0882 C 0 0 0 0 0 0 0.8789 0.5705 -0.0427 O 0 0 0 0 0 0 -0.1353 1.4902 -0.2045 C 0 0 0 0 0 0 -1.4745 1.1535 -0.5214 C 0 0 0 0 0 0 -2.4440 2.1631 -0.6678 C 0 0 0 0 0 0 -2.0889 3.5139 -0.5045 C 0 0 0 0 0 0 -0.7605 3.8716 -0.1843 C 0 0 0 0 0 0 0.2044 2.8480 -0.0412 C 0 0 0 0 0 0 -0.3492 5.3409 -0.0071 C 0 0 1 0 0 0 0.7294 5.2985 0.1255 H 0 0 0 0 0 0 -0.6020 6.1848 -1.2641 C 0 0 0 0 0 0 -1.8312 6.8380 -1.4945 C 0 0 0 0 0 0 -2.0038 7.5876 -2.6668 C 0 0 0 0 0 0 -0.9393 7.6584 -3.5803 C 0 0 0 0 0 0 0.2489 6.9754 -3.2749 C 0 0 0 0 0 0 0.4243 6.2616 -2.1473 N 0 0 0 0 0 0 -0.8735 5.9657 1.2188 N 0 0 0 0 0 0 -0.2711 6.8267 2.1314 C 0 0 0 0 0 0 -1.1421 7.0459 3.1544 C 0 0 0 0 0 0 -2.3454 6.3898 2.7431 C 0 0 0 0 0 0 -2.1596 5.7431 1.5935 N 0 0 0 0 0 0 -3.6204 6.4736 3.5625 C 0 0 0 0 0 0 -3.6445 7.1699 4.6051 O 0 0 0 0 0 0 -0.7710 7.8348 4.3821 C 0 0 0 0 0 0 0.7544 7.7578 4.6272 C 0 0 0 0 0 0 1.6014 7.8527 3.3543 C 0 0 0 0 0 0 1.0859 7.3851 2.1172 C 0 0 0 0 0 0 1.8706 7.5629 0.9563 C 0 0 0 0 0 0 3.1591 8.1247 1.0288 C 0 0 0 0 0 0 3.6900 8.5465 2.2710 C 0 0 0 0 0 0 2.8945 8.4112 3.4239 C 0 0 0 0 0 0 4.9410 9.1018 2.4352 O 0 0 0 0 0 0 5.7649 9.2547 1.2887 C 0 0 0 0 0 0 7.1124 9.8544 1.6355 C 0 0 0 0 0 0 7.8563 10.5748 0.6940 C 0 0 0 0 0 0 9.0622 11.0863 0.9836 N 0 0 0 0 0 0 9.5194 10.8759 2.2105 C 0 0 0 0 0 0 8.9123 10.2037 3.1779 N 0 0 0 0 0 0 7.7035 9.6903 2.8950 C 0 0 0 0 0 0 2.2216 -1.3762 1.1695 H 0 0 0 0 0 0 1.6067 -2.6883 0.1640 H 0 0 0 0 0 0 2.5808 -1.4055 -0.5562 H 0 0 0 0 0 0 -0.2108 -1.0428 0.6627 H 0 0 0 0 0 0 0.1486 -1.0712 -1.0698 H 0 0 0 0 0 0 -1.7879 0.1300 -0.6505 H 0 0 0 0 0 0 -3.4685 1.9056 -0.8920 H 0 0 0 0 0 0 -2.8470 4.2799 -0.5944 H 0 0 0 0 0 0 1.2256 3.0993 0.2028 H 0 0 0 0 0 0 -2.6327 6.7611 -0.7702 H 0 0 0 0 0 0 -2.9369 8.0962 -2.8601 H 0 0 0 0 0 0 -1.0320 8.2219 -4.4957 H 0 0 0 0 0 0 1.0875 7.0085 -3.9545 H 0 0 0 0 0 0 -1.0695 8.8745 4.2488 H 0 0 0 0 0 0 -1.2913 7.4856 5.2740 H 0 0 0 0 0 0 1.0521 8.5179 5.3498 H 0 0 0 0 0 0 0.9824 6.7927 5.0809 H 0 0 0 0 0 0 1.4931 7.3045 -0.0165 H 0 0 0 0 0 0 3.7106 8.2285 0.1077 H 0 0 0 0 0 0 3.2816 8.7494 4.3736 H 0 0 0 0 0 0 5.9386 8.2857 0.8180 H 0 0 0 0 0 0 5.2702 9.9018 0.5622 H 0 0 0 0 0 0 7.4843 10.7401 -0.3065 H 0 0 0 0 0 0 10.4902 11.2876 2.4425 H 0 0 0 0 0 0 7.2136 9.1371 3.6828 H 0 0 0 0 0 0 -4.6341 5.8539 3.1658 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 20 2 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 2 0 0 0 23 66 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 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03920709 > 10_S_18_12_8_11 > -30.3898 > 8.87691e-05 > 1 > 10_S_18_12_8_11 $$$$ ZINC03921003 3D Structure written by MMmdl. 72 74 0 0 1 0 999 V2000 5.9005 1.2068 0.6075 C 0 0 0 0 0 0 5.6090 2.6755 0.2969 C 0 0 0 0 0 0 6.6840 3.5871 0.0850 C 0 0 0 0 0 0 6.4333 4.9644 -0.1442 C 0 0 0 0 0 0 5.0946 5.4091 -0.2157 C 0 0 0 0 0 0 4.0344 4.5122 -0.0417 C 0 0 0 0 0 0 4.2664 3.1485 0.2308 C 0 0 0 0 0 0 3.0665 2.2579 0.4257 C 0 0 0 0 0 0 3.0010 1.1432 -0.0968 O 0 0 0 0 0 0 2.1718 2.7726 1.2788 N 0 0 0 0 0 0 0.8711 2.3432 1.6106 C 0 0 0 0 0 0 0.3226 2.9826 2.7460 C 0 0 0 0 0 0 -0.9971 2.6755 3.1312 C 0 0 0 0 0 0 -1.7287 1.7462 2.3755 C 0 0 0 0 0 0 -1.1034 1.1588 1.2649 C 0 0 0 0 0 0 0.1561 1.4467 0.8931 N 0 0 0 0 0 0 1.0882 3.8496 3.4883 O 0 0 0 0 0 0 0.6875 5.2140 3.4456 C 0 0 0 0 0 0 1.3568 5.9033 2.2538 C 0 0 0 0 0 0 1.1029 7.4207 2.2189 C 0 0 0 0 0 0 1.8986 8.1141 1.1141 C 0 0 0 0 0 0 2.4347 7.4011 0.2380 O 0 0 0 0 0 0 7.5215 5.8042 -0.2956 O 0 0 0 0 0 0 7.3397 7.2212 -0.3418 C 0 0 1 0 0 0 6.5551 7.4714 -1.0563 H 0 0 0 0 0 0 6.9839 7.7584 1.0562 C 0 0 0 0 0 0 8.5993 7.9070 -0.8509 C 0 0 0 0 0 0 9.8700 7.3307 -0.6396 C 0 0 0 0 0 0 11.0322 7.9829 -1.0957 C 0 0 0 0 0 0 10.9344 9.2232 -1.7607 C 0 0 0 0 0 0 9.6658 9.8045 -1.9660 C 0 0 0 0 0 0 8.5048 9.1505 -1.5100 C 0 0 0 0 0 0 12.1844 9.9319 -2.2520 C 0 0 0 0 0 0 12.5987 11.1264 -1.3678 C 0 0 0 0 0 0 12.9443 10.7010 0.0694 C 0 0 0 0 0 0 13.7632 11.9016 -2.0023 C 0 0 0 0 0 0 8.1273 3.0984 0.1091 C 0 0 0 0 0 0 5.8180 0.6118 -0.3023 H 0 0 0 0 0 0 6.8888 1.0483 1.0341 H 0 0 0 0 0 0 5.1989 0.8066 1.3390 H 0 0 0 0 0 0 4.8252 6.4401 -0.3959 H 0 0 0 0 0 0 3.0294 4.9064 -0.1199 H 0 0 0 0 0 0 2.4477 3.6340 1.7253 H 0 0 0 0 0 0 -1.4359 3.1406 4.0013 H 0 0 0 0 0 0 -2.7422 1.4868 2.6400 H 0 0 0 0 0 0 -1.6298 0.4377 0.6572 H 0 0 0 0 0 0 -0.3965 5.3300 3.4012 H 0 0 0 0 0 0 1.0137 5.6863 4.3728 H 0 0 0 0 0 0 2.4330 5.7291 2.2970 H 0 0 0 0 0 0 1.0063 5.4625 1.3200 H 0 0 0 0 0 0 0.0461 7.6324 2.0624 H 0 0 0 0 0 0 1.3878 7.8760 3.1670 H 0 0 0 0 0 0 6.0619 7.3245 1.4422 H 0 0 0 0 0 0 7.7760 7.5417 1.7721 H 0 0 0 0 0 0 6.8386 8.8384 1.0322 H 0 0 0 0 0 0 9.9501 6.3845 -0.1246 H 0 0 0 0 0 0 11.9970 7.5286 -0.9260 H 0 0 0 0 0 0 9.5766 10.7559 -2.4696 H 0 0 0 0 0 0 7.5355 9.6037 -1.6633 H 0 0 0 0 0 0 13.0035 9.2151 -2.3242 H 0 0 0 0 0 0 11.9943 10.2724 -3.2708 H 0 0 0 0 0 0 11.7494 11.8094 -1.3127 H 0 0 0 0 0 0 13.2319 11.5594 0.6768 H 0 0 0 0 0 0 12.0903 10.2328 0.5608 H 0 0 0 0 0 0 13.7684 9.9875 0.0867 H 0 0 0 0 0 0 13.5037 12.2542 -3.0010 H 0 0 0 0 0 0 14.0253 12.7759 -1.4057 H 0 0 0 0 0 0 14.6541 11.2788 -2.0899 H 0 0 0 0 0 0 8.4405 2.9065 1.1349 H 0 0 0 0 0 0 8.2336 2.1828 -0.4719 H 0 0 0 0 0 0 8.8210 3.8188 -0.3223 H 0 0 0 0 0 0 1.9547 9.3589 1.1730 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 43 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 13 44 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 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 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 22 2 0 0 0 21 72 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 37 71 1 0 0 0 M CHG 1 72 -1 M END > ZINC03921003 > 24_S_23_27_26_25 > -39.3894 > 8.0671e-05 > 1 > 24_S_23_27_26_25 $$$$ ZINC03922804 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 -1.3526 2.7451 -4.0327 C 0 0 0 0 0 0 -1.8385 2.5924 -2.5854 C 0 0 0 0 0 0 -0.7226 2.8218 -1.5543 C 0 0 0 0 0 0 -1.2042 2.6752 -0.1424 C 0 0 0 0 0 0 -1.5704 3.7380 0.5683 N 0 0 0 0 0 0 -1.9515 3.1792 1.7704 C 0 0 0 0 0 0 -2.4295 3.8010 2.9451 C 0 0 0 0 0 0 -2.7838 3.0146 4.0625 C 0 0 0 0 0 0 -2.6771 1.6046 4.0408 C 0 0 0 0 0 0 -2.1793 0.9798 2.8758 C 0 0 0 0 0 0 -1.8293 1.7599 1.7506 C 0 0 0 0 0 0 -1.3407 1.4714 0.4709 N 0 0 0 0 0 0 -1.0652 0.1469 -0.0812 C 0 0 0 0 0 0 -0.1916 -0.6596 0.8569 C 0 0 0 0 0 0 -0.6183 -1.9259 1.3030 C 0 0 0 0 0 0 0.0944 -2.5900 2.3170 C 0 0 0 0 0 0 1.2336 -1.9853 2.9012 C 0 0 0 0 0 0 1.7137 -0.7724 2.3742 C 0 0 0 0 0 0 1.0067 -0.1086 1.3565 C 0 0 0 0 0 0 1.8782 -2.4820 4.0119 O 0 0 0 0 0 0 1.1021 -3.2077 4.9782 C 0 0 1 0 0 0 0.7505 -4.1334 4.5222 H 0 0 0 0 0 0 1.9460 -3.5981 6.1884 C 0 0 0 0 0 0 3.0258 -2.7869 6.6021 C 0 0 0 0 0 0 3.8044 -3.1511 7.7183 C 0 0 0 0 0 0 3.5058 -4.3283 8.4316 C 0 0 0 0 0 0 2.4250 -5.1377 8.0309 C 0 0 0 0 0 0 1.6473 -4.7722 6.9145 C 0 0 0 0 0 0 -0.1203 -2.4094 5.5060 C 0 0 0 0 0 0 -0.0961 -1.1546 5.5404 O 0 0 0 0 0 0 -3.1155 0.8233 5.2133 C 0 0 0 0 0 0 -3.1505 -0.6058 6.9380 C 0 0 0 0 0 0 -2.8594 -1.5629 7.9024 C 0 0 0 0 0 0 -3.8488 -1.8257 8.8705 C 0 0 0 0 0 0 -5.0762 -1.1280 8.8666 C 0 0 0 0 0 0 -5.3601 -0.1454 7.8904 C 0 0 0 0 0 0 -4.3758 0.0933 6.9325 C 0 0 0 0 0 0 -4.3202 0.9674 5.8444 N 0 0 0 0 0 0 -5.4796 1.8245 5.5606 C 0 0 0 0 0 0 -2.5605 5.3107 2.9932 C 0 0 0 0 0 0 -0.9575 3.7455 -4.2130 H 0 0 0 0 0 0 -0.5655 2.0268 -4.2646 H 0 0 0 0 0 0 -2.1691 2.5806 -4.7365 H 0 0 0 0 0 0 -2.2642 1.5976 -2.4509 H 0 0 0 0 0 0 -2.6483 3.2992 -2.3980 H 0 0 0 0 0 0 0.1249 2.1598 -1.7285 H 0 0 0 0 0 0 -0.3278 3.8320 -1.6724 H 0 0 0 0 0 0 -3.1529 3.4925 4.9587 H 0 0 0 0 0 0 -2.0608 -0.0941 2.8554 H 0 0 0 0 0 0 -2.0186 -0.3569 -0.2441 H 0 0 0 0 0 0 -0.5716 0.2117 -1.0486 H 0 0 0 0 0 0 -1.5269 -2.3680 0.9221 H 0 0 0 0 0 0 -0.2882 -3.5290 2.6869 H 0 0 0 0 0 0 2.5870 -0.3140 2.8133 H 0 0 0 0 0 0 1.3476 0.8589 1.0191 H 0 0 0 0 0 0 3.2471 -1.8788 6.0594 H 0 0 0 0 0 0 4.6276 -2.5234 8.0259 H 0 0 0 0 0 0 4.1021 -4.6068 9.2879 H 0 0 0 0 0 0 2.1884 -6.0370 8.5800 H 0 0 0 0 0 0 0.8090 -5.3845 6.6137 H 0 0 0 0 0 0 -1.9196 -2.1034 7.8717 H 0 0 0 0 0 0 -3.6519 -2.5855 9.6161 H 0 0 0 0 0 0 -5.8138 -1.3574 9.6245 H 0 0 0 0 0 0 -6.2960 0.3905 7.8814 H 0 0 0 0 0 0 -5.3913 2.2455 4.5586 H 0 0 0 0 0 0 -6.3959 1.2349 5.6018 H 0 0 0 0 0 0 -5.5197 2.6333 6.2910 H 0 0 0 0 0 0 -3.2486 5.6512 2.2188 H 0 0 0 0 0 0 -2.9288 5.6566 3.9588 H 0 0 0 0 0 0 -1.5908 5.7745 2.8092 H 0 0 0 0 0 0 -1.1444 -3.0479 5.8293 O 0 5 0 0 0 0 -2.4108 -0.1349 5.8610 N 0 3 0 0 0 0 -1.4543 -0.5019 5.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 40 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 71 1 0 0 0 31 38 1 0 0 0 31 72 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 32 72 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 72 73 1 0 0 0 M CHG 2 71 -1 72 1 M END > ZINC03922804 > 21_S_20_29_23_22 > -23.0476 > 7.76326e-05 > 1 > 21_S_20_29_23_22 $$$$ ZINC03922804 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 -0.2203 0.4961 -2.9905 C 0 0 0 0 0 0 -1.1200 0.9751 -1.8439 C 0 0 0 0 0 0 -0.3540 1.1398 -0.5225 C 0 0 0 0 0 0 -1.2567 1.5870 0.5838 C 0 0 0 0 0 0 -2.3491 2.9113 2.0510 C 0 0 0 0 0 0 -2.8341 3.9799 2.8054 C 0 0 0 0 0 0 -3.7470 3.6632 3.8384 C 0 0 0 0 0 0 -4.1442 2.3308 4.0879 C 0 0 0 0 0 0 -3.6559 1.2654 3.3028 C 0 0 0 0 0 0 -2.7494 1.5798 2.2944 C 0 0 0 0 0 0 -2.0524 0.8027 1.3650 N 0 0 0 0 0 0 -2.1827 -0.6630 1.3974 C 0 0 0 0 0 0 -1.0359 -1.2532 2.1919 C 0 0 0 0 0 0 0.0076 -1.9276 1.5279 C 0 0 0 0 0 0 1.1011 -2.4345 2.2531 C 0 0 0 0 0 0 1.1605 -2.2939 3.6618 C 0 0 0 0 0 0 0.1042 -1.6339 4.3179 C 0 0 0 0 0 0 -0.9865 -1.1162 3.5947 C 0 0 0 0 0 0 2.1855 -2.7559 4.4611 O 0 0 0 0 0 0 3.2733 -3.4863 3.8758 C 0 0 1 0 0 0 3.6780 -2.9084 3.0439 H 0 0 0 0 0 0 4.4070 -3.6807 4.8799 C 0 0 0 0 0 0 4.1251 -3.8844 6.2485 C 0 0 0 0 0 0 5.1722 -4.0541 7.1756 C 0 0 0 0 0 0 6.5109 -4.0243 6.7385 C 0 0 0 0 0 0 6.8002 -3.8332 5.3732 C 0 0 0 0 0 0 5.7513 -3.6643 4.4475 C 0 0 0 0 0 0 2.8438 -4.8826 3.3679 C 0 0 0 0 0 0 2.1086 -5.5822 4.1013 O 0 0 0 0 0 0 -5.0977 2.0245 5.1479 C 0 0 0 0 0 0 -6.1504 1.2566 4.8762 N 0 0 0 0 0 0 -6.8112 1.1929 6.0863 C 0 0 0 0 0 0 -8.0058 0.5353 6.4433 C 0 0 0 0 0 0 -8.4955 0.6147 7.7646 C 0 0 0 0 0 0 -7.7955 1.3528 8.7422 C 0 0 0 0 0 0 -6.5991 2.0174 8.4051 C 0 0 0 0 0 0 -6.1185 1.9334 7.0852 C 0 0 0 0 0 0 -5.0015 2.4475 6.4343 N 0 0 0 0 0 0 -3.9536 3.2479 7.0479 C 0 0 0 0 0 0 -2.4022 5.4094 2.5341 C 0 0 0 0 0 0 0.5878 1.2012 -3.1880 H 0 0 0 0 0 0 0.2303 -0.4714 -2.7627 H 0 0 0 0 0 0 -0.7908 0.3812 -3.9130 H 0 0 0 0 0 0 -1.9323 0.2593 -1.7096 H 0 0 0 0 0 0 -1.5868 1.9202 -2.1232 H 0 0 0 0 0 0 0.1210 0.2006 -0.2408 H 0 0 0 0 0 0 0.4553 1.8609 -0.6420 H 0 0 0 0 0 0 -4.1698 4.4473 4.4529 H 0 0 0 0 0 0 -3.9954 0.2581 3.5050 H 0 0 0 0 0 0 -3.1421 -0.9603 1.8202 H 0 0 0 0 0 0 -2.1674 -1.0346 0.3717 H 0 0 0 0 0 0 -0.0155 -2.0741 0.4585 H 0 0 0 0 0 0 1.8736 -2.9569 1.7069 H 0 0 0 0 0 0 0.1391 -1.5404 5.3931 H 0 0 0 0 0 0 -1.7781 -0.6227 4.1328 H 0 0 0 0 0 0 3.0945 -3.9319 6.5711 H 0 0 0 0 0 0 4.9430 -4.2217 8.2171 H 0 0 0 0 0 0 7.3136 -4.1652 7.4468 H 0 0 0 0 0 0 7.8241 -3.8294 5.0309 H 0 0 0 0 0 0 5.9700 -3.5394 3.3968 H 0 0 0 0 0 0 -8.5400 -0.0338 5.6976 H 0 0 0 0 0 0 -9.4109 0.1029 8.0312 H 0 0 0 0 0 0 -8.1782 1.4025 9.7538 H 0 0 0 0 0 0 -6.0604 2.5775 9.1541 H 0 0 0 0 0 0 -4.1918 4.3077 6.9559 H 0 0 0 0 0 0 -3.8697 3.0006 8.1071 H 0 0 0 0 0 0 -2.9897 3.0442 6.5805 H 0 0 0 0 0 0 -2.6591 5.7007 1.5148 H 0 0 0 0 0 0 -2.8881 6.1104 3.2140 H 0 0 0 0 0 0 -1.3238 5.5141 2.6613 H 0 0 0 0 0 0 3.2073 -5.1864 2.2079 O 0 5 0 0 0 0 -1.4484 2.8738 0.9862 N 0 3 0 0 0 0 -0.9692 3.6599 0.5708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 11 1 0 0 0 4 72 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 72 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 50 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 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 71 1 0 0 0 30 38 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 72 73 1 0 0 0 M CHG 2 71 -1 72 1 M END > ZINC03922804 > 20_S_19_28_22_21 > 38.2338 > 5.14393e-05 > 1 > 20_S_19_28_22_21 $$$$ ZINC03922804 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 -1.2594 2.3617 -4.2593 C 0 0 0 0 0 0 -1.7492 2.2160 -2.8128 C 0 0 0 0 0 0 -0.6918 2.6451 -1.7836 C 0 0 0 0 0 0 -1.1936 2.4865 -0.3818 C 0 0 0 0 0 0 -2.1777 2.9455 1.5893 C 0 0 0 0 0 0 -2.8594 3.5637 2.6270 C 0 0 0 0 0 0 -3.1080 2.7771 3.7673 C 0 0 0 0 0 0 -2.6422 1.4486 3.9106 C 0 0 0 0 0 0 -1.9774 0.8302 2.8092 C 0 0 0 0 0 0 -1.7734 1.5921 1.6433 C 0 0 0 0 0 0 -1.2218 1.3446 0.3631 N 0 0 0 0 0 0 -0.8478 -0.0152 -0.0749 C 0 0 0 0 0 0 0.1347 -0.7292 0.8206 C 0 0 0 0 0 0 0.0394 -2.1302 0.9233 C 0 0 0 0 0 0 0.7590 -2.8083 1.9176 C 0 0 0 0 0 0 1.5408 -2.0701 2.8309 C 0 0 0 0 0 0 1.7864 -0.7027 2.6068 C 0 0 0 0 0 0 1.0846 -0.0269 1.5934 C 0 0 0 0 0 0 1.8737 -2.5908 4.0556 O 0 0 0 0 0 0 0.7417 -3.0841 4.8030 C 0 0 1 0 0 0 0.4105 -4.0186 4.3488 H 0 0 0 0 0 0 1.1074 -3.3840 6.2528 C 0 0 0 0 0 0 1.9660 -2.5196 6.9663 C 0 0 0 0 0 0 2.3027 -2.7954 8.3060 C 0 0 0 0 0 0 1.7814 -3.9390 8.9417 C 0 0 0 0 0 0 0.9203 -4.8035 8.2382 C 0 0 0 0 0 0 0.5826 -4.5255 6.8988 C 0 0 0 0 0 0 -0.4580 -2.0883 4.8104 C 0 0 0 0 0 0 -0.2959 -0.8992 5.1656 O 0 0 0 0 0 0 -2.9190 0.7456 5.1968 C 0 0 0 0 0 0 -3.3155 -0.9109 6.6607 C 0 0 0 0 0 0 -3.4408 -2.1483 7.2812 C 0 0 0 0 0 0 -3.6728 -2.1416 8.6723 C 0 0 0 0 0 0 -3.7798 -0.9287 9.3871 C 0 0 0 0 0 0 -3.6393 0.3223 8.7425 C 0 0 0 0 0 0 -3.3863 0.3032 7.3699 C 0 0 0 0 0 0 -3.1260 1.3166 6.4344 N 0 0 0 0 0 0 -3.0144 2.6966 6.9423 C 0 0 0 0 0 0 -3.3277 5.0052 2.5333 C 0 0 0 0 0 0 -1.0023 3.3954 -4.4938 H 0 0 0 0 0 0 -0.3767 1.7478 -4.4443 H 0 0 0 0 0 0 -2.0294 2.0470 -4.9651 H 0 0 0 0 0 0 -2.0339 1.1773 -2.6379 H 0 0 0 0 0 0 -2.6563 2.8073 -2.6810 H 0 0 0 0 0 0 0.2225 2.0628 -1.9068 H 0 0 0 0 0 0 -0.4094 3.6855 -1.9484 H 0 0 0 0 0 0 -3.6790 3.2142 4.5711 H 0 0 0 0 0 0 -1.5977 -0.1850 2.9076 H 0 0 0 0 0 0 -1.7699 -0.5947 -0.1486 H 0 0 0 0 0 0 -0.4244 0.0264 -1.0780 H 0 0 0 0 0 0 -0.6544 -2.6852 0.3088 H 0 0 0 0 0 0 0.5881 -3.8637 2.0692 H 0 0 0 0 0 0 2.3952 -0.1499 3.3069 H 0 0 0 0 0 0 1.2004 1.0414 1.4973 H 0 0 0 0 0 0 2.3573 -1.6394 6.4755 H 0 0 0 0 0 0 2.9640 -2.1301 8.8415 H 0 0 0 0 0 0 2.0469 -4.1548 9.9665 H 0 0 0 0 0 0 0.5252 -5.6843 8.7229 H 0 0 0 0 0 0 -0.0760 -5.1922 6.3613 H 0 0 0 0 0 0 -3.3192 -3.0660 6.7185 H 0 0 0 0 0 0 -3.7539 -3.0859 9.1974 H 0 0 0 0 0 0 -3.9507 -0.9618 10.4564 H 0 0 0 0 0 0 -3.6953 1.2422 9.3039 H 0 0 0 0 0 0 -3.9958 3.1725 6.9392 H 0 0 0 0 0 0 -2.6101 2.6997 7.9549 H 0 0 0 0 0 0 -2.3116 3.2619 6.3300 H 0 0 0 0 0 0 -4.0148 5.1323 1.6956 H 0 0 0 0 0 0 -3.8467 5.3186 3.4401 H 0 0 0 0 0 0 -2.4791 5.6751 2.3884 H 0 0 0 0 0 0 -1.5770 -2.4518 4.3673 O 0 5 0 0 0 0 -1.7840 3.4584 0.3566 N 0 3 0 0 0 0 -1.9209 4.4034 0.0264 H 0 0 0 0 0 0 -3.0588 -0.5932 5.3388 N 0 3 0 0 0 0 -2.5498 -1.2830 4.7393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 11 1 0 0 0 4 71 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 71 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 70 1 0 0 0 30 37 1 0 0 0 30 73 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 31 73 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 71 72 1 0 0 0 73 74 1 0 0 0 M CHG 3 70 -1 71 1 73 1 M END > ZINC03922804 > 20_S_19_28_22_21 > -2.24013 > 9.41419e-05 > 1 > 20_S_19_28_22_21 $$$$ ZINC03923275 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 5.0125 2.8735 -3.5825 C 0 0 0 0 0 0 3.4884 3.0088 -3.6711 C 0 0 0 0 0 0 2.8443 1.6947 -3.9749 C 0 0 0 0 0 0 1.9606 -0.0526 -5.1173 C 0 0 0 0 0 0 1.4676 -0.9501 -6.0732 C 0 0 0 0 0 0 0.9310 -2.1684 -5.5855 C 0 0 0 0 0 0 0.9139 -2.4260 -4.1994 C 0 0 0 0 0 0 1.4053 -1.5318 -3.3273 N 0 0 0 0 0 0 1.9295 -0.3485 -3.7402 C 0 0 0 0 0 0 2.4839 0.7386 -3.0723 N 0 0 0 0 0 0 2.5719 0.7093 -1.6044 C 0 0 0 0 0 0 1.4733 1.5532 -0.9866 C 0 0 0 0 0 0 1.7889 2.6991 -0.2297 C 0 0 0 0 0 0 0.7632 3.4816 0.3362 C 0 0 0 0 0 0 -0.5976 3.1300 0.1502 C 0 0 0 0 0 0 -0.9027 1.9807 -0.6105 C 0 0 0 0 0 0 0.1227 1.1957 -1.1681 C 0 0 0 0 0 0 -2.5468 1.5269 -0.8771 Cl 0 0 0 0 0 0 -1.6644 3.8360 0.6674 O 0 0 0 0 0 0 -1.4345 4.9993 1.4693 C 0 0 1 0 0 0 -0.6986 4.7711 2.2419 H 0 0 0 0 0 0 -0.9710 6.2014 0.6492 C 0 0 0 0 0 0 -1.3876 6.3615 -0.6920 C 0 0 0 0 0 0 -0.9620 7.4763 -1.4401 C 0 0 0 0 0 0 -0.1193 8.4390 -0.8523 C 0 0 0 0 0 0 0.2955 8.2881 0.4847 C 0 0 0 0 0 0 -0.1299 7.1739 1.2336 C 0 0 0 0 0 0 -2.7357 5.3460 2.2096 C 0 0 0 0 0 0 -2.7439 6.0979 3.1823 O 0 0 0 0 0 0 -3.8739 4.7165 1.7192 N 0 0 0 0 0 0 -5.2454 4.3344 2.6553 S 0 0 0 0 0 0 -6.2467 3.8222 1.7085 O 0 0 0 0 0 0 -4.7869 3.4976 3.7742 O 0 0 0 0 0 0 -5.7982 5.9216 3.2813 C 0 0 0 0 0 0 -5.6530 6.2348 4.6473 C 0 0 0 0 0 0 -6.0890 7.4874 5.1247 C 0 0 0 0 0 0 -6.6687 8.4168 4.2368 C 0 0 0 0 0 0 -6.8141 8.0979 2.8709 C 0 0 0 0 0 0 -6.3775 6.8464 2.3908 C 0 0 0 0 0 0 0.3506 -3.7112 -3.6287 C 0 0 0 0 0 0 1.5021 -0.6324 -7.5564 C 0 0 0 0 0 0 5.4386 2.5156 -4.5201 H 0 0 0 0 0 0 5.4746 3.8350 -3.3553 H 0 0 0 0 0 0 5.3032 2.1762 -2.7959 H 0 0 0 0 0 0 3.2191 3.7336 -4.4403 H 0 0 0 0 0 0 3.0913 3.3976 -2.7329 H 0 0 0 0 0 0 0.5295 -2.9085 -6.2678 H 0 0 0 0 0 0 3.5568 1.0776 -1.3140 H 0 0 0 0 0 0 2.5008 -0.3187 -1.2435 H 0 0 0 0 0 0 2.8193 2.9854 -0.0716 H 0 0 0 0 0 0 1.0501 4.3513 0.9076 H 0 0 0 0 0 0 -0.1394 0.3148 -1.7343 H 0 0 0 0 0 0 -2.0399 5.6315 -1.1499 H 0 0 0 0 0 0 -1.2890 7.5989 -2.4627 H 0 0 0 0 0 0 0.2007 9.2996 -1.4226 H 0 0 0 0 0 0 0.9322 9.0336 0.9400 H 0 0 0 0 0 0 0.1819 7.0756 2.2643 H 0 0 0 0 0 0 -3.7465 4.0164 0.9928 H 0 0 0 0 0 0 -5.2016 5.5171 5.3170 H 0 0 0 0 0 0 -5.9768 7.7347 6.1707 H 0 0 0 0 0 0 -7.0032 9.3766 4.6052 H 0 0 0 0 0 0 -7.2614 8.8115 2.1940 H 0 0 0 0 0 0 -6.4862 6.5851 1.3484 H 0 0 0 0 0 0 1.0510 -4.5331 -3.7794 H 0 0 0 0 0 0 0.1629 -3.6198 -2.5576 H 0 0 0 0 0 0 -0.5927 -3.9687 -4.1111 H 0 0 0 0 0 0 2.5276 -0.4693 -7.8902 H 0 0 0 0 0 0 1.0841 -1.4469 -8.1494 H 0 0 0 0 0 0 0.9224 0.2666 -7.7694 H 0 0 0 0 0 0 2.5436 1.2157 -5.2204 N 0 3 0 0 0 0 2.7242 1.7320 -6.0714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 10 1 0 0 0 3 70 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 70 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 52 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 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 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03923275 > 20_S_19_28_22_21 > 1.60311 > 8.53947e-05 > 1 > 20_S_19_28_22_21 $$$$ ZINC03923606 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 2.6432 -5.7114 7.4762 C 0 0 0 0 0 0 2.9805 -5.9834 6.0059 C 0 0 0 0 0 0 1.7888 -5.7226 5.0734 C 0 0 0 0 0 0 2.1287 -5.9922 3.5996 C 0 0 0 0 0 0 0.9798 -5.7206 2.6745 C 0 0 0 0 0 0 -0.8593 -6.1053 1.4922 C 0 0 0 0 0 0 -0.5202 -4.7822 1.3476 C 0 0 0 0 0 0 0.6282 -4.5579 2.0836 N 0 0 0 0 0 0 1.4110 -3.3130 2.2738 C 0 0 0 0 0 0 2.6589 -3.2793 1.4019 C 0 0 0 0 0 0 2.5420 -3.2251 -0.0017 C 0 0 0 0 0 0 3.6942 -3.1887 -0.8097 C 0 0 0 0 0 0 4.9831 -3.2024 -0.2346 C 0 0 0 0 0 0 5.0928 -3.2558 1.1723 C 0 0 0 0 0 0 3.9437 -3.2770 1.9853 C 0 0 0 0 0 0 6.1820 -3.1849 -1.0917 C 0 0 0 0 0 0 6.3519 -4.2429 -2.0144 C 0 0 0 0 0 0 7.4940 -4.3245 -2.8333 C 0 0 0 0 0 0 8.4975 -3.3453 -2.7369 C 0 0 0 0 0 0 8.3444 -2.2795 -1.8315 C 0 0 0 0 0 0 7.1877 -2.1813 -1.0260 C 0 0 0 0 0 0 7.0548 -0.7559 0.0839 S 0 0 0 0 0 0 7.8611 -1.0321 1.2825 O 0 0 0 0 0 0 5.6534 -0.3388 0.2276 O 0 0 0 0 0 0 7.8449 0.5271 -0.7230 N 0 0 0 0 0 0 7.4004 1.0511 -1.9300 C 0 0 0 0 0 0 6.9991 0.3489 -2.8554 O 0 0 0 0 0 0 7.5289 2.5410 -2.0558 C 0 0 0 0 0 0 7.8573 3.1149 -3.3036 C 0 0 0 0 0 0 7.9706 4.5128 -3.4382 C 0 0 0 0 0 0 7.7445 5.3474 -2.3271 C 0 0 0 0 0 0 7.3969 4.7853 -1.0839 C 0 0 0 0 0 0 7.2845 3.3872 -0.9483 C 0 0 0 0 0 0 -1.2711 -3.7642 0.5418 C 0 0 0 0 0 0 -2.3885 -4.0688 0.0874 O 0 0 0 0 0 0 -1.9312 -6.9463 0.9250 C 0 0 0 0 0 0 -2.6988 -7.7820 1.7690 C 0 0 0 0 0 0 -3.6885 -8.6331 1.2387 C 0 0 0 0 0 0 -3.9219 -8.6615 -0.1484 C 0 0 0 0 0 0 -3.1671 -7.8346 -1.0003 C 0 0 0 0 0 0 -2.1772 -6.9882 -0.4651 C 0 0 0 0 0 0 2.3444 -4.6738 7.6302 H 0 0 0 0 0 0 1.8297 -6.3492 7.8236 H 0 0 0 0 0 0 3.5065 -5.9022 8.1150 H 0 0 0 0 0 0 3.3158 -7.0164 5.9014 H 0 0 0 0 0 0 3.8236 -5.3558 5.7123 H 0 0 0 0 0 0 1.4604 -4.6893 5.1942 H 0 0 0 0 0 0 0.9471 -6.3471 5.3765 H 0 0 0 0 0 0 2.4150 -7.0349 3.4570 H 0 0 0 0 0 0 2.9769 -5.3962 3.2720 H 0 0 0 0 0 0 1.6866 -3.2398 3.3249 H 0 0 0 0 0 0 0.7970 -2.4341 2.0912 H 0 0 0 0 0 0 1.5661 -3.1861 -0.4680 H 0 0 0 0 0 0 3.5819 -3.1316 -1.8830 H 0 0 0 0 0 0 6.0691 -3.2567 1.6361 H 0 0 0 0 0 0 4.0621 -3.2824 3.0589 H 0 0 0 0 0 0 5.5959 -5.0116 -2.0877 H 0 0 0 0 0 0 7.6016 -5.1430 -3.5309 H 0 0 0 0 0 0 9.3784 -3.4066 -3.3598 H 0 0 0 0 0 0 9.1138 -1.5262 -1.7611 H 0 0 0 0 0 0 8.2088 1.1730 -0.0312 H 0 0 0 0 0 0 8.0216 2.4786 -4.1626 H 0 0 0 0 0 0 8.2243 4.9448 -4.3958 H 0 0 0 0 0 0 7.8254 6.4199 -2.4319 H 0 0 0 0 0 0 7.2056 5.4285 -0.2366 H 0 0 0 0 0 0 6.9894 2.9748 0.0064 H 0 0 0 0 0 0 -2.5480 -7.7616 2.8378 H 0 0 0 0 0 0 -4.2795 -9.2553 1.8952 H 0 0 0 0 0 0 -4.6896 -9.3019 -0.5587 H 0 0 0 0 0 0 -3.3560 -7.8327 -2.0642 H 0 0 0 0 0 0 -1.6227 -6.3385 -1.1286 H 0 0 0 0 0 0 -0.7534 -2.6472 0.3580 O 0 5 0 0 0 0 0.0794 -6.6471 2.3185 N 0 3 0 0 0 0 0.0904 -7.6198 2.5914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 8 1 0 0 0 5 73 2 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 6 73 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 51 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 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 55 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 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 21 22 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 61 1 0 0 0 26 27 2 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 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 72 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 73 74 1 0 0 0 M CHG 2 72 -1 73 1 M END > ZINC03923606 > -26.8795 > 5.03645e-05 > 1 $$$$ ZINC03923607 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.8553 0.1318 -2.0866 C 0 0 0 0 0 0 2.5608 0.9538 -0.8268 C 0 0 0 0 0 0 1.7074 2.1953 -1.1233 C 0 0 0 0 0 0 1.4098 3.0170 0.1402 C 0 0 0 0 0 0 0.5583 4.2207 -0.1317 C 0 0 0 0 0 0 0.0434 6.3396 -0.6476 C 0 0 0 0 0 0 -1.1022 5.6108 -0.4898 C 0 0 0 0 0 0 -0.7854 4.3087 -0.1714 N 0 0 0 0 0 0 -1.6716 3.1542 0.1044 C 0 0 0 0 0 0 -1.8695 2.9336 1.5970 C 0 0 0 0 0 0 -1.3385 1.7921 2.2342 C 0 0 0 0 0 0 -1.5211 1.6019 3.6172 C 0 0 0 0 0 0 -2.2642 2.5269 4.3831 C 0 0 0 0 0 0 -2.8043 3.6583 3.7349 C 0 0 0 0 0 0 -2.6118 3.8613 2.3555 C 0 0 0 0 0 0 -2.4573 2.3354 5.8316 C 0 0 0 0 0 0 -1.9652 3.3352 6.7024 C 0 0 0 0 0 0 -2.0675 3.2045 8.1003 C 0 0 0 0 0 0 -2.6617 2.0587 8.6560 C 0 0 0 0 0 0 -3.1657 1.0560 7.8076 C 0 0 0 0 0 0 -3.0865 1.1953 6.4038 C 0 0 0 0 0 0 -3.7994 -0.1273 5.3913 S 0 0 0 0 0 0 -4.3308 0.4090 4.1309 O 0 0 0 0 0 0 -2.8437 -1.2449 5.3638 O 0 0 0 0 0 0 -5.1519 -0.6942 6.2724 N 0 0 0 0 0 0 -6.2414 0.1043 6.5993 C 0 0 0 0 0 0 -6.1579 1.3196 6.7609 O 0 0 0 0 0 0 -7.5593 -0.6136 6.6385 C 0 0 0 0 0 0 -7.6525 -1.9428 7.1158 C 0 0 0 0 0 0 -8.8999 -2.5973 7.1578 C 0 0 0 0 0 0 -10.0625 -1.9271 6.7318 C 0 0 0 0 0 0 -9.9801 -0.5998 6.2701 C 0 0 0 0 0 0 -8.7336 0.0554 6.2288 C 0 0 0 0 0 0 -2.4579 6.2066 -0.6601 C 0 0 0 0 0 0 -2.5185 7.4179 -0.9357 O 0 0 0 0 0 0 0.3160 7.7740 -0.9889 C 0 0 0 0 0 0 -0.1474 8.6098 -0.0621 F 0 0 0 0 0 0 1.6465 7.9097 -1.0055 F 0 0 0 0 0 0 -0.1212 8.0938 -2.2050 F 0 0 0 0 0 0 1.9358 -0.2229 -2.5540 H 0 0 0 0 0 0 3.4025 0.7173 -2.8263 H 0 0 0 0 0 0 3.4601 -0.7437 -1.8472 H 0 0 0 0 0 0 3.5039 1.2517 -0.3661 H 0 0 0 0 0 0 2.0507 0.3197 -0.0996 H 0 0 0 0 0 0 0.7719 1.8825 -1.5896 H 0 0 0 0 0 0 2.2191 2.8206 -1.8565 H 0 0 0 0 0 0 2.3356 3.3743 0.5927 H 0 0 0 0 0 0 0.9116 2.4153 0.8968 H 0 0 0 0 0 0 -2.6331 3.2816 -0.3884 H 0 0 0 0 0 0 -1.2381 2.2666 -0.3543 H 0 0 0 0 0 0 -0.7990 1.0453 1.6710 H 0 0 0 0 0 0 -1.1076 0.7221 4.0896 H 0 0 0 0 0 0 -3.3897 4.3738 4.2949 H 0 0 0 0 0 0 -3.0595 4.7240 1.8790 H 0 0 0 0 0 0 -1.4918 4.2145 6.2894 H 0 0 0 0 0 0 -1.6835 3.9823 8.7452 H 0 0 0 0 0 0 -2.7370 1.9517 9.7287 H 0 0 0 0 0 0 -3.6235 0.1773 8.2349 H 0 0 0 0 0 0 -5.3385 -1.6520 5.9966 H 0 0 0 0 0 0 -6.7746 -2.4674 7.4642 H 0 0 0 0 0 0 -8.9677 -3.6127 7.5217 H 0 0 0 0 0 0 -11.0193 -2.4284 6.7645 H 0 0 0 0 0 0 -10.8726 -0.0819 5.9485 H 0 0 0 0 0 0 -8.6763 1.0766 5.8759 H 0 0 0 0 0 0 -3.4568 5.4788 -0.5251 O 0 5 0 0 0 0 1.0474 5.4348 -0.4220 N 0 3 0 0 0 0 2.0265 5.6849 -0.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 8 1 0 0 0 5 66 2 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 6 66 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 49 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 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 59 1 0 0 0 26 27 2 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 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 66 67 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03923607 > -69.7497 > 7.31111e-05 > 1 $$$$ ZINC03926848 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -2.8371 0.7730 -3.2558 C 0 0 0 0 0 0 -2.8995 1.5081 -1.9082 C 0 0 0 0 0 0 -4.3527 1.6643 -1.4487 C 0 0 0 0 0 0 -2.0185 0.7951 -0.8571 C 0 0 0 0 0 0 -2.0485 1.3284 0.5319 N 0 0 0 0 0 0 -1.9347 2.6413 0.9488 C 0 0 0 0 0 0 -1.9882 2.6479 2.3200 C 0 0 0 0 0 0 -2.0975 0.5534 1.6435 C 0 0 0 0 0 0 -2.0606 -0.9362 1.7280 C 0 0 0 0 0 0 -1.1268 -1.6356 0.9214 C 0 0 0 0 0 0 -1.0376 -3.0380 0.9296 C 0 0 0 0 0 0 -1.8744 -3.7809 1.7730 C 0 0 0 0 0 0 -2.7681 -3.1112 2.6235 C 0 0 0 0 0 0 -2.8618 -1.7005 2.6351 C 0 0 0 0 0 0 -3.7544 -1.0946 3.6435 C 0 0 0 0 0 0 -3.6431 -1.4626 5.0042 C 0 0 0 0 0 0 -4.4214 -0.8265 5.9906 C 0 0 0 0 0 0 -5.2942 0.2163 5.6320 C 0 0 0 0 0 0 -5.4178 0.5930 4.2838 C 0 0 0 0 0 0 -4.6957 -0.1062 3.2943 C 0 0 0 0 0 0 -6.1314 1.6854 3.9757 N 0 0 0 0 0 0 -6.9131 1.8311 2.7607 C 0 0 0 0 0 0 -6.0487 2.5968 1.7601 C 0 0 0 0 0 0 -4.8664 2.8066 2.1364 O 0 0 0 0 0 0 -1.9082 3.7696 3.2723 C 0 0 0 0 0 0 -0.9630 4.8071 3.1050 C 0 0 0 0 0 0 -0.8780 5.8627 4.0337 C 0 0 0 0 0 0 -1.7411 5.8944 5.1444 C 0 0 0 0 0 0 -2.6906 4.8713 5.3207 C 0 0 0 0 0 0 -2.7697 3.8166 4.3914 C 0 0 0 0 0 0 -1.7935 3.8065 0.0646 C 0 0 0 0 0 0 -0.6047 4.0269 -0.6662 C 0 0 0 0 0 0 -0.4803 5.1500 -1.5073 C 0 0 0 0 0 0 -1.5452 6.0633 -1.6240 C 0 0 0 0 0 0 -2.7323 5.8521 -0.8979 C 0 0 0 0 0 0 -2.8528 4.7306 -0.0564 C 0 0 0 0 0 0 -3.2434 -0.2365 -3.1814 H 0 0 0 0 0 0 -3.4140 1.3025 -4.0154 H 0 0 0 0 0 0 -1.8126 0.6971 -3.6213 H 0 0 0 0 0 0 -2.5077 2.5076 -2.0907 H 0 0 0 0 0 0 -4.8175 0.7092 -1.2037 H 0 0 0 0 0 0 -4.4129 2.2959 -0.5655 H 0 0 0 0 0 0 -4.9673 2.1459 -2.2099 H 0 0 0 0 0 0 -2.3599 -0.2380 -0.8337 H 0 0 0 0 0 0 -0.9776 0.7882 -1.1813 H 0 0 0 0 0 0 -0.4550 -1.0954 0.2711 H 0 0 0 0 0 0 -0.3289 -3.5446 0.2891 H 0 0 0 0 0 0 -1.8194 -4.8606 1.7837 H 0 0 0 0 0 0 -3.3893 -3.6953 3.2887 H 0 0 0 0 0 0 -2.9441 -2.2307 5.3039 H 0 0 0 0 0 0 -4.3283 -1.1138 7.0278 H 0 0 0 0 0 0 -5.8548 0.7432 6.3914 H 0 0 0 0 0 0 -4.8012 0.1763 2.2568 H 0 0 0 0 0 0 -5.4453 2.3480 3.5587 H 0 0 0 0 0 0 -7.2051 0.8676 2.3427 H 0 0 0 0 0 0 -7.8200 2.4018 2.9601 H 0 0 0 0 0 0 -0.2966 4.8046 2.2551 H 0 0 0 0 0 0 -0.1569 6.6543 3.8890 H 0 0 0 0 0 0 -1.6866 6.7095 5.8520 H 0 0 0 0 0 0 -3.3727 4.9023 6.1585 H 0 0 0 0 0 0 -3.5297 3.0587 4.5233 H 0 0 0 0 0 0 0.2196 3.3341 -0.5859 H 0 0 0 0 0 0 0.4302 5.3128 -2.0657 H 0 0 0 0 0 0 -1.4560 6.9244 -2.2708 H 0 0 0 0 0 0 -3.5581 6.5441 -0.9854 H 0 0 0 0 0 0 -3.7757 4.5699 0.4906 H 0 0 0 0 0 0 -6.5221 2.8953 0.6530 O 0 5 0 0 0 0 -2.0925 1.3491 2.7187 N 0 3 0 0 0 0 -2.2399 1.0473 3.6718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 25 1 0 0 0 7 68 1 0 0 0 8 9 1 0 0 0 8 68 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 53 1 0 0 0 21 22 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 24 2 0 0 0 23 67 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03926848 > -34.4238 > 0.00012394 > 1 $$$$ ZINC03926850 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.2129 4.7276 -0.3819 C 0 0 0 0 0 0 -3.8218 3.4493 -0.4880 O 0 0 0 0 0 0 -3.8021 2.7199 0.6975 C 0 0 0 0 0 0 -3.5193 1.3189 0.3580 N 0 0 0 0 0 0 -4.4184 0.2933 0.2025 C 0 0 0 0 0 0 -3.7088 -0.8258 -0.1705 C 0 0 0 0 0 0 -2.2894 0.8474 0.1031 C 0 0 0 0 0 0 -1.0752 1.6900 -0.0090 C 0 0 0 0 0 0 -0.7444 2.2046 -1.2826 C 0 0 0 0 0 0 0.3337 3.0929 -1.4518 C 0 0 0 0 0 0 1.0990 3.4824 -0.3396 C 0 0 0 0 0 0 0.7910 2.9698 0.9332 C 0 0 0 0 0 0 -0.2830 2.0724 1.1080 C 0 0 0 0 0 0 -0.5234 1.4889 2.4295 C 0 0 0 0 0 0 -1.1587 2.1812 3.4801 C 0 0 0 0 0 0 -1.4569 1.5081 4.6823 C 0 0 0 0 0 0 -1.1544 0.1374 4.8199 C 0 0 0 0 0 0 -0.5131 -0.5626 3.7791 C 0 0 0 0 0 0 -0.1358 0.1554 2.6238 C 0 0 0 0 0 0 -0.3346 -1.9255 3.9193 O 0 0 0 0 0 0 -0.0221 -2.7177 2.7568 C 0 0 0 0 0 0 -1.0540 -2.5692 1.6186 C 0 0 0 0 0 0 -0.6427 -2.2286 0.4802 O 0 0 0 0 0 0 -4.1748 -2.1825 -0.5540 C 0 0 0 0 0 0 -5.4660 -2.6663 -0.2295 C 0 0 0 0 0 0 -5.8907 -3.9486 -0.6291 C 0 0 0 0 0 0 -5.0263 -4.7818 -1.3598 C 0 0 0 0 0 0 -3.7354 -4.3290 -1.6814 C 0 0 0 0 0 0 -3.3188 -3.0446 -1.2819 C 0 0 0 0 0 0 -5.8649 0.4755 0.3847 C 0 0 0 0 0 0 -6.4504 0.2854 1.6552 C 0 0 0 0 0 0 -7.8348 0.4655 1.8393 C 0 0 0 0 0 0 -8.6457 0.8420 0.7522 C 0 0 0 0 0 0 -8.0704 1.0359 -0.5178 C 0 0 0 0 0 0 -6.6857 0.8534 -0.6992 C 0 0 0 0 0 0 -3.2819 5.2465 -1.3382 H 0 0 0 0 0 0 -3.7125 5.3405 0.3697 H 0 0 0 0 0 0 -2.1561 4.6470 -0.1226 H 0 0 0 0 0 0 -4.7706 2.7857 1.1951 H 0 0 0 0 0 0 -3.0323 3.0536 1.3957 H 0 0 0 0 0 0 -1.3384 1.9293 -2.1427 H 0 0 0 0 0 0 0.5717 3.4770 -2.4338 H 0 0 0 0 0 0 1.9322 4.1598 -0.4636 H 0 0 0 0 0 0 1.4007 3.2464 1.7819 H 0 0 0 0 0 0 -1.4301 3.2200 3.3634 H 0 0 0 0 0 0 -1.9498 2.0296 5.4896 H 0 0 0 0 0 0 -1.4353 -0.3937 5.7177 H 0 0 0 0 0 0 0.3889 -0.3332 1.8168 H 0 0 0 0 0 0 0.9792 -2.4804 2.3963 H 0 0 0 0 0 0 -0.0019 -3.7654 3.0551 H 0 0 0 0 0 0 -6.1530 -2.0724 0.3489 H 0 0 0 0 0 0 -6.8771 -4.2977 -0.3611 H 0 0 0 0 0 0 -5.3440 -5.7710 -1.6559 H 0 0 0 0 0 0 -3.0539 -4.9706 -2.2208 H 0 0 0 0 0 0 -2.3115 -2.7379 -1.5236 H 0 0 0 0 0 0 -5.8368 -0.0160 2.4939 H 0 0 0 0 0 0 -8.2752 0.3086 2.8138 H 0 0 0 0 0 0 -9.7091 0.9773 0.8915 H 0 0 0 0 0 0 -8.6923 1.3221 -1.3540 H 0 0 0 0 0 0 -6.2543 1.0043 -1.6787 H 0 0 0 0 0 0 -2.2674 -2.5556 1.9056 O 0 5 0 0 0 0 -2.3890 -0.4564 -0.1744 N 0 3 0 0 0 0 -1.6261 -1.1636 -0.0680 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 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 24 1 0 0 0 6 62 1 0 0 0 7 8 1 0 0 0 7 62 2 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 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 20 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 23 2 0 0 0 22 61 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 62 63 1 0 0 0 M CHG 2 61 -1 62 1 M END > ZINC03926850 > -32.4501 > 9.06338e-05 > 1 $$$$ ZINC03927201 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -2.8301 -3.9673 -2.0638 C 0 0 0 0 0 0 -4.1740 -3.2366 -2.2847 C 0 0 0 0 0 0 -5.1172 -3.5168 -1.0940 C 0 0 0 0 0 0 -4.8290 -3.7791 -3.5832 C 0 0 0 0 0 0 -5.0781 -5.2224 -3.5226 N 0 0 2 0 0 0 -5.2823 -6.0717 -4.9897 S 0 0 0 0 0 0 -5.7515 -7.4201 -4.6466 O 0 0 0 0 0 0 -6.0556 -5.2036 -5.8901 O 0 0 0 0 0 0 -3.6039 -6.1827 -5.6059 C 0 0 0 0 0 0 -3.3133 -5.8002 -6.9303 C 0 0 0 0 0 0 -1.9843 -5.8627 -7.3972 C 0 0 0 0 0 0 -0.9552 -6.3003 -6.5385 C 0 0 0 0 0 0 -1.2502 -6.6758 -5.2121 C 0 0 0 0 0 0 -2.5783 -6.6163 -4.7432 C 0 0 0 0 0 0 1.0599 -6.3910 -7.2509 I 0 0 0 0 0 0 -3.9122 -1.7179 -2.3634 C 0 0 0 0 0 0 -4.2636 -0.9283 -3.4875 C 0 0 0 0 0 0 -4.0214 0.4592 -3.4952 C 0 0 0 0 0 0 -3.4344 1.0833 -2.3797 C 0 0 0 0 0 0 -3.0816 0.3226 -1.2479 C 0 0 0 0 0 0 -3.3079 -1.0694 -1.2615 C 0 0 0 0 0 0 -2.4613 0.9722 -0.0761 C 0 0 0 0 0 0 -3.0060 0.8719 1.1592 C 0 0 0 0 0 0 -4.2989 0.1689 1.5400 C 0 0 0 0 0 0 -4.0395 -1.1145 2.3446 C 0 0 0 0 0 0 -5.3285 -1.9082 2.6269 C 0 0 0 0 0 0 -5.0141 -3.3176 3.1236 C 0 0 0 0 0 0 -4.3445 -4.0525 2.3650 O 0 0 0 0 0 0 -1.2116 1.7381 -0.2797 C 0 0 0 0 0 0 -0.9059 2.8874 0.4790 C 0 0 0 0 0 0 0.3013 3.5681 0.2447 C 0 0 0 0 0 0 1.1684 3.0713 -0.7409 C 0 0 0 0 0 0 0.8984 1.9771 -1.4740 N 0 0 0 0 0 0 -0.2605 1.3262 -1.2393 C 0 0 0 0 0 0 -2.3420 -3.6551 -1.1406 H 0 0 0 0 0 0 -2.9640 -5.0456 -1.9819 H 0 0 0 0 0 0 -2.1375 -3.7793 -2.8840 H 0 0 0 0 0 0 -6.0738 -3.0082 -1.2119 H 0 0 0 0 0 0 -5.3180 -4.5797 -0.9627 H 0 0 0 0 0 0 -4.6907 -3.1815 -0.1484 H 0 0 0 0 0 0 -5.7808 -3.2821 -3.7777 H 0 0 0 0 0 0 -4.1818 -3.5755 -4.4375 H 0 0 0 0 0 0 -5.8085 -5.4688 -2.8558 H 0 0 0 0 0 0 -4.1105 -5.4600 -7.5751 H 0 0 0 0 0 0 -1.7523 -5.5723 -8.4113 H 0 0 0 0 0 0 -0.4594 -7.0054 -4.5540 H 0 0 0 0 0 0 -2.8212 -6.8944 -3.7273 H 0 0 0 0 0 0 -4.7284 -1.3558 -4.3616 H 0 0 0 0 0 0 -4.2958 1.0487 -4.3573 H 0 0 0 0 0 0 -3.2601 2.1491 -2.3873 H 0 0 0 0 0 0 -3.0268 -1.6452 -0.3926 H 0 0 0 0 0 0 -2.5021 1.3217 2.0012 H 0 0 0 0 0 0 -4.9046 0.8566 2.1303 H 0 0 0 0 0 0 -4.8915 -0.0612 0.6552 H 0 0 0 0 0 0 -3.3369 -1.7489 1.8034 H 0 0 0 0 0 0 -3.5530 -0.8781 3.2912 H 0 0 0 0 0 0 -5.9506 -1.3914 3.3571 H 0 0 0 0 0 0 -5.9205 -2.0150 1.7190 H 0 0 0 0 0 0 -1.5909 3.2578 1.2272 H 0 0 0 0 0 0 0.5581 4.4511 0.8096 H 0 0 0 0 0 0 2.1043 3.5689 -0.9481 H 0 0 0 0 0 0 -0.4281 0.4463 -1.8432 H 0 0 0 0 0 0 -5.4563 -3.6331 4.2479 O 0 5 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 16 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 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 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 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 2 0 0 0 22 29 1 0 0 0 23 24 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 2 0 0 0 27 63 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 34 62 1 0 0 0 M CHG 1 63 -1 M END > ZINC03927201 > -50.3357 > 6.74641e-05 > 1 > 5_R_6_4_43 $$$$ ZINC03928000 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -2.0971 -3.9583 -3.9007 C 0 0 0 0 0 0 -2.4561 -3.4255 -5.1547 C 0 0 0 0 0 0 -3.6515 -2.6948 -5.2898 C 0 0 0 0 0 0 -4.4736 -2.5075 -4.1643 C 0 0 0 0 0 0 -4.1385 -3.0333 -2.8799 C 0 0 0 0 0 0 -2.9310 -3.7633 -2.7805 C 0 0 0 0 0 0 -5.1833 -2.6501 -1.9334 C 0 0 0 0 0 0 -6.0869 -1.9435 -2.6491 C 0 0 0 0 0 0 -5.6744 -1.8583 -3.9653 N 0 0 0 0 0 0 -6.1825 -1.3306 -4.6562 H 0 0 0 0 0 0 -5.2874 -2.9704 -0.4720 C 0 0 0 0 0 0 -4.6541 -1.9761 0.5236 C 0 0 1 0 0 0 -5.0765 -0.9805 0.3809 H 0 0 0 0 0 0 -4.8960 -2.3886 1.9792 C 0 0 0 0 0 0 -3.9465 -2.9703 2.5637 O 0 0 0 0 0 0 -3.2095 -1.9237 0.3968 N 0 0 0 0 0 0 -2.4640 -1.1014 -0.3416 C 0 0 0 0 0 0 -2.9350 -0.2780 -1.1226 O 0 0 0 0 0 0 -1.0072 -1.2674 -0.1216 C 0 0 0 0 0 0 -0.2954 -2.4291 0.2469 C 0 0 0 0 0 0 1.0043 -2.2519 0.3113 N 0 0 0 0 0 0 1.1761 -0.9215 -0.0113 N 0 0 0 0 0 0 -0.0648 -0.2847 -0.2897 C 0 0 0 0 0 0 -0.1055 1.0172 -0.6246 N 0 0 0 0 0 0 1.0410 1.6706 -0.6793 C 0 0 0 0 0 0 2.3162 1.1145 -0.4167 C 0 0 0 0 0 0 2.3635 -0.2305 -0.0780 C 0 0 0 0 0 0 3.6907 -0.9546 0.2160 C 0 0 0 0 0 0 4.0188 -2.0818 -0.7880 C 0 0 0 0 0 0 5.4029 -2.6923 -0.5079 C 0 0 0 0 0 0 5.5091 -3.1853 0.9449 C 0 0 0 0 0 0 5.2008 -2.0564 1.9426 C 0 0 0 0 0 0 3.8162 -1.4410 1.6763 C 0 0 0 0 0 0 3.5015 1.9781 -0.5110 C 0 0 0 0 0 0 4.1081 2.4918 0.6556 C 0 0 0 0 0 0 5.2486 3.3133 0.5666 C 0 0 0 0 0 0 5.7913 3.6298 -0.6920 C 0 0 0 0 0 0 5.1920 3.1250 -1.8602 C 0 0 0 0 0 0 4.0516 2.3033 -1.7691 C 0 0 0 0 0 0 6.8884 4.4179 -0.7789 F 0 0 0 0 0 0 -1.1765 -4.5118 -3.7902 H 0 0 0 0 0 0 -1.8127 -3.5723 -6.0088 H 0 0 0 0 0 0 -3.9312 -2.2792 -6.2455 H 0 0 0 0 0 0 -2.6455 -4.1599 -1.8174 H 0 0 0 0 0 0 -6.9824 -1.5125 -2.2243 H 0 0 0 0 0 0 -4.8789 -3.9674 -0.3063 H 0 0 0 0 0 0 -6.3483 -3.0492 -0.2311 H 0 0 0 0 0 0 -2.8279 -2.4417 1.1869 H 0 0 0 0 0 0 -0.7186 -3.4020 0.4591 H 0 0 0 0 0 0 0.9653 2.7201 -0.9470 H 0 0 0 0 0 0 4.4951 -0.2338 0.0890 H 0 0 0 0 0 0 3.2694 -2.8713 -0.7431 H 0 0 0 0 0 0 3.9892 -1.6897 -1.8051 H 0 0 0 0 0 0 6.1783 -1.9500 -0.7013 H 0 0 0 0 0 0 5.5882 -3.5185 -1.1952 H 0 0 0 0 0 0 6.5063 -3.5855 1.1312 H 0 0 0 0 0 0 4.8119 -4.0102 1.1018 H 0 0 0 0 0 0 5.9667 -1.2832 1.8706 H 0 0 0 0 0 0 5.2441 -2.4398 2.9627 H 0 0 0 0 0 0 3.6476 -0.6076 2.3589 H 0 0 0 0 0 0 3.0490 -2.1809 1.9037 H 0 0 0 0 0 0 3.6981 2.2530 1.6267 H 0 0 0 0 0 0 5.7091 3.7024 1.4623 H 0 0 0 0 0 0 5.6099 3.3695 -2.8252 H 0 0 0 0 0 0 3.6002 1.9175 -2.6721 H 0 0 0 0 0 0 -6.0164 -2.1456 2.4714 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 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 44 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 14 66 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 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 22 27 1 0 0 0 22 23 1 0 0 0 23 24 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 34 1 0 0 0 27 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03928000 > 12_S_16_14_11_13 > -23.6808 > 5.21439e-05 > 1 > 12_S_16_14_11_13 $$$$ ZINC03929592 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -11.1996 -1.1837 -2.2988 C 0 0 0 0 0 0 -11.3361 0.1868 -2.0097 C 0 0 0 0 0 0 -10.1894 0.9955 -1.8856 C 0 0 0 0 0 0 -8.8961 0.4611 -2.0446 C 0 0 0 0 0 0 -8.7742 -0.9235 -2.3369 C 0 0 0 0 0 0 -9.9171 -1.7408 -2.4629 C 0 0 0 0 0 0 -7.4869 -1.4698 -2.4996 C 0 0 0 0 0 0 -6.3762 -0.6208 -2.3661 C 0 0 0 0 0 0 -6.5906 0.7380 -2.0691 C 0 0 0 0 0 0 -7.8231 1.2674 -1.9197 N 0 0 0 0 0 0 -5.4176 1.6936 -1.9271 C 0 0 0 0 0 0 -4.2864 1.0590 -1.3407 O 0 0 0 0 0 0 -3.1155 1.7755 -1.2355 C 0 0 0 0 0 0 -2.9912 3.1515 -1.5441 C 0 0 0 0 0 0 -1.7510 3.7996 -1.4008 C 0 0 0 0 0 0 -0.6202 3.0792 -0.9623 C 0 0 0 0 0 0 -0.7167 1.6952 -0.6483 C 0 0 0 0 0 0 -1.9809 1.0724 -0.7859 C 0 0 0 0 0 0 0.5821 1.2938 -0.2259 C 0 0 0 0 0 0 1.4503 2.3454 -0.3341 C 0 0 0 0 0 0 0.6957 3.4737 -0.7039 N 0 0 0 0 0 0 1.1677 4.8504 -0.8143 C 0 0 0 0 0 0 1.5792 5.4342 0.5321 C 0 0 0 0 0 0 0.7848 5.2266 1.6816 C 0 0 0 0 0 0 1.1733 5.7718 2.9209 C 0 0 0 0 0 0 2.3539 6.5325 3.0172 C 0 0 0 0 0 0 3.1447 6.7500 1.8730 C 0 0 0 0 0 0 2.7563 6.2053 0.6334 C 0 0 0 0 0 0 2.8289 7.2003 4.5355 Cl 0 0 0 0 0 0 2.9308 2.3022 0.0186 C 0 0 1 0 0 0 3.0224 2.8123 0.9774 H 0 0 0 0 0 0 3.4469 0.8514 0.2542 C 0 0 0 0 0 0 2.5617 -0.0082 1.1717 C 0 0 0 0 0 0 0.9534 -0.3091 0.3692 S 0 0 0 0 0 0 -0.0267 -0.6387 1.4154 O 0 0 0 0 0 0 1.1405 -1.1942 -0.7877 O 0 0 0 0 0 0 3.9138 3.0399 -0.9287 C 0 0 0 0 0 0 3.7795 2.6591 -2.3998 C 0 0 0 0 0 0 4.2905 1.5749 -2.7475 O 0 0 0 0 0 0 -12.0782 -1.8073 -2.3941 H 0 0 0 0 0 0 -12.3180 0.6192 -1.8824 H 0 0 0 0 0 0 -10.2853 2.0464 -1.6634 H 0 0 0 0 0 0 -9.8126 -2.7925 -2.6843 H 0 0 0 0 0 0 -7.3483 -2.5174 -2.7206 H 0 0 0 0 0 0 -5.3664 -0.9949 -2.4753 H 0 0 0 0 0 0 -5.7214 2.5423 -1.3118 H 0 0 0 0 0 0 -5.1680 2.0679 -2.9209 H 0 0 0 0 0 0 -3.8305 3.7357 -1.8890 H 0 0 0 0 0 0 -1.6704 4.8474 -1.6394 H 0 0 0 0 0 0 -2.0691 0.0237 -0.5424 H 0 0 0 0 0 0 1.9635 4.9091 -1.5513 H 0 0 0 0 0 0 0.3777 5.4796 -1.2177 H 0 0 0 0 0 0 -0.1215 4.6419 1.6153 H 0 0 0 0 0 0 0.5662 5.6052 3.7980 H 0 0 0 0 0 0 4.0506 7.3330 1.9452 H 0 0 0 0 0 0 3.3681 6.3732 -0.2422 H 0 0 0 0 0 0 4.4612 0.8850 0.6509 H 0 0 0 0 0 0 3.5212 0.3300 -0.7016 H 0 0 0 0 0 0 2.3688 0.4909 2.1176 H 0 0 0 0 0 0 3.0052 -0.9812 1.3663 H 0 0 0 0 0 0 3.8200 4.1162 -0.8408 H 0 0 0 0 0 0 4.9416 2.8351 -0.6319 H 0 0 0 0 0 0 3.2211 3.4863 -3.1508 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 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 50 1 0 0 0 19 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 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 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 37 1 0 0 0 32 33 1 0 0 0 32 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 34 35 2 0 0 0 34 36 2 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03929592 > 30_R_20_32_37_31 > -47.9552 > 9.26058e-05 > 1 > 30_R_20_32_37_31 $$$$ ZINC03929837 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.5990 6.1532 1.1583 C 0 0 0 0 0 0 -1.4380 4.8012 0.4989 C 0 0 0 0 0 0 -2.5499 3.9798 0.2480 C 0 0 0 0 0 0 -2.3359 2.7364 -0.3703 C 0 0 0 0 0 0 -1.0211 2.3648 -0.7133 C 0 0 0 0 0 0 -0.7830 1.1222 -1.3327 C 0 0 0 0 0 0 0.5292 0.7546 -1.6739 C 0 0 0 0 0 0 1.5981 1.6255 -1.3960 C 0 0 0 0 0 0 1.3705 2.8782 -0.7714 C 0 0 0 0 0 0 0.0473 3.2592 -0.4249 C 0 0 0 0 0 0 -0.1833 4.4524 0.1708 N 0 0 0 0 0 0 2.3850 3.7707 -0.4773 O 0 0 0 0 0 0 3.7351 3.3874 -0.6874 C 0 0 0 0 0 0 4.6876 4.4730 -0.2023 C 0 0 0 0 0 0 5.2528 5.4009 -1.1133 C 0 0 0 0 0 0 6.1223 6.4058 -0.6507 C 0 0 0 0 0 0 6.4383 6.5000 0.7150 C 0 0 0 0 0 0 5.8799 5.5870 1.6339 C 0 0 0 0 0 0 4.9993 4.5745 1.1779 C 0 0 0 0 0 0 4.2990 3.4704 2.3190 Cl 0 0 0 0 0 0 6.2164 5.6956 3.0128 N 0 0 0 0 0 0 7.0764 4.6523 3.5796 C 0 0 0 0 0 0 5.7157 6.7085 3.7645 C 0 0 0 0 0 0 4.9755 7.5779 3.2960 O 0 0 0 0 0 0 6.0484 6.7775 5.2632 C 0 0 0 0 0 0 5.8254 8.1301 5.7658 N 0 0 0 0 0 0 6.7316 8.8684 6.4117 C 0 0 0 0 0 0 7.8250 8.4166 6.7494 O 0 0 0 0 0 0 6.2589 10.2207 6.6407 C 0 0 0 0 0 0 7.0267 11.1105 7.3006 C 0 0 0 0 0 0 6.6761 12.5100 7.6038 C 0 0 0 0 0 0 5.4578 13.0992 7.1911 C 0 0 0 0 0 0 5.1663 14.4404 7.5122 C 0 0 0 0 0 0 6.0812 15.2201 8.2506 C 0 0 0 0 0 0 7.2964 14.6333 8.6619 C 0 0 0 0 0 0 7.5903 13.2924 8.3420 C 0 0 0 0 0 0 5.7656 16.6519 8.5936 C 0 0 0 0 0 0 6.6034 17.3112 9.2496 O 0 0 0 0 0 0 4.9091 5.3460 -2.8077 Cl 0 0 0 0 0 0 -1.7733 6.9192 0.4031 H 0 0 0 0 0 0 -2.4391 6.1508 1.8524 H 0 0 0 0 0 0 -0.7009 6.4221 1.7161 H 0 0 0 0 0 0 -3.5457 4.2968 0.5236 H 0 0 0 0 0 0 -3.1690 2.0813 -0.5763 H 0 0 0 0 0 0 -1.6019 0.4513 -1.5475 H 0 0 0 0 0 0 0.7192 -0.1970 -2.1512 H 0 0 0 0 0 0 2.5900 1.3086 -1.6766 H 0 0 0 0 0 0 3.9521 2.4596 -0.1571 H 0 0 0 0 0 0 3.9020 3.1739 -1.7422 H 0 0 0 0 0 0 6.5436 7.1139 -1.3495 H 0 0 0 0 0 0 7.0999 7.2831 1.0574 H 0 0 0 0 0 0 8.0320 5.0687 3.9005 H 0 0 0 0 0 0 6.5991 4.1647 4.4309 H 0 0 0 0 0 0 7.2971 3.8765 2.8453 H 0 0 0 0 0 0 5.3994 6.0878 5.8023 H 0 0 0 0 0 0 7.0761 6.4635 5.4453 H 0 0 0 0 0 0 4.9912 8.5857 5.4242 H 0 0 0 0 0 0 5.2855 10.5114 6.2794 H 0 0 0 0 0 0 7.9991 10.7917 7.6516 H 0 0 0 0 0 0 4.7267 12.5464 6.6249 H 0 0 0 0 0 0 4.2355 14.8898 7.1963 H 0 0 0 0 0 0 7.9984 15.2292 9.2278 H 0 0 0 0 0 0 8.5278 12.8720 8.6727 H 0 0 0 0 0 0 4.6754 17.1343 8.2118 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 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 39 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 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 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 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 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 M CHG 1 64 -1 M END > ZINC03929837 > -1.87919 > 9.91909e-05 > 1 $$$$ ZINC03930018 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 4.8190 -1.3803 7.8513 C 0 0 0 0 0 0 4.1047 -2.1726 6.7504 C 0 0 0 0 0 0 4.9867 -2.3791 5.5097 C 0 0 0 0 0 0 4.2780 -3.1708 4.4000 C 0 0 0 0 0 0 5.1417 -3.3596 3.1900 C 0 0 0 0 0 0 5.8702 -4.4597 3.0470 N 0 0 0 0 0 0 6.4835 -4.2427 1.8298 C 0 0 0 0 0 0 7.3447 -5.1157 1.1330 C 0 0 0 0 0 0 7.8622 -4.7538 -0.1234 C 0 0 0 0 0 0 7.5368 -3.5003 -0.6735 C 0 0 0 0 0 0 6.7074 -2.5876 0.0150 C 0 0 0 0 0 0 6.1504 -2.9719 1.2665 C 0 0 0 0 0 0 5.2483 -2.4327 2.2063 N 0 0 0 0 0 0 4.5526 -1.1492 2.1383 C 0 0 0 0 0 0 3.5317 -1.0901 1.0107 C 0 0 0 0 0 0 2.7736 -2.2211 0.6382 C 0 0 0 0 0 0 1.9296 -2.1654 -0.4874 C 0 0 0 0 0 0 1.8247 -0.9826 -1.2486 C 0 0 0 0 0 0 2.5317 0.1626 -0.8307 C 0 0 0 0 0 0 3.3861 0.1072 0.2838 C 0 0 0 0 0 0 1.0054 -0.9345 -2.4656 C 0 0 0 0 0 0 -0.3056 -0.4172 -2.3696 C 0 0 0 0 0 0 -1.1376 -0.3278 -3.5020 C 0 0 0 0 0 0 -0.6642 -0.7549 -4.7554 C 0 0 0 0 0 0 0.6401 -1.2722 -4.8689 C 0 0 0 0 0 0 1.4764 -1.3663 -3.7351 C 0 0 0 0 0 0 3.1373 -2.0470 -3.9806 S 0 0 0 0 0 0 3.3013 -3.1938 -3.0732 O 0 0 0 0 0 0 3.3323 -2.2540 -5.4273 O 0 0 0 0 0 0 4.1935 -0.7868 -3.4883 N 0 0 0 0 0 0 4.1742 0.5250 -3.9308 C 0 0 0 0 0 0 3.2720 0.9087 -4.6824 O 0 0 0 0 0 0 5.1305 1.3617 -3.5062 O 0 0 0 0 0 0 5.1132 2.7238 -3.8830 C 0 0 0 0 0 0 6.2728 3.4417 -3.1871 C 0 0 0 0 0 0 6.4554 -1.2664 -0.6396 C 0 0 0 0 0 0 6.1857 -1.2636 -1.8625 O 0 0 0 0 0 0 5.7214 -1.8940 8.1843 H 0 0 0 0 0 0 5.1092 -0.3899 7.4986 H 0 0 0 0 0 0 4.1722 -1.2477 8.7188 H 0 0 0 0 0 0 3.1906 -1.6496 6.4662 H 0 0 0 0 0 0 3.7965 -3.1415 7.1455 H 0 0 0 0 0 0 5.9012 -2.9048 5.7887 H 0 0 0 0 0 0 5.3013 -1.4108 5.1180 H 0 0 0 0 0 0 3.3357 -2.7049 4.1134 H 0 0 0 0 0 0 4.0084 -4.1576 4.7783 H 0 0 0 0 0 0 7.5807 -6.0714 1.5695 H 0 0 0 0 0 0 8.5042 -5.4287 -0.6699 H 0 0 0 0 0 0 7.9211 -3.2019 -1.6405 H 0 0 0 0 0 0 4.0435 -0.9266 3.0721 H 0 0 0 0 0 0 5.2958 -0.3608 2.0349 H 0 0 0 0 0 0 2.8837 -3.1528 1.1717 H 0 0 0 0 0 0 1.4031 -3.0545 -0.8007 H 0 0 0 0 0 0 2.4746 1.0740 -1.4068 H 0 0 0 0 0 0 3.9944 0.9649 0.5341 H 0 0 0 0 0 0 -0.6706 -0.0812 -1.4099 H 0 0 0 0 0 0 -2.1358 0.0743 -3.4079 H 0 0 0 0 0 0 -1.2936 -0.6825 -5.6301 H 0 0 0 0 0 0 1.0107 -1.5930 -5.8310 H 0 0 0 0 0 0 4.9408 -1.0857 -2.8162 H 0 0 0 0 0 0 5.2065 2.8081 -4.9664 H 0 0 0 0 0 0 4.1630 3.1754 -3.5948 H 0 0 0 0 0 0 6.1856 3.3543 -2.1033 H 0 0 0 0 0 0 7.2285 3.0030 -3.4753 H 0 0 0 0 0 0 6.2921 4.5001 -3.4435 H 0 0 0 0 0 0 6.5864 -0.2138 0.0198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 49 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 14 50 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 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 54 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 M CHG 1 66 -1 M END > ZINC03930018 > -37.7589 > 7.33155e-05 > 1 $$$$ ZINC03930018 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.2820 -5.4923 2.0611 C 0 0 0 0 0 0 3.1722 -4.5156 1.2852 C 0 0 0 0 0 0 4.3165 -3.9523 2.1417 C 0 0 0 0 0 0 5.1852 -2.9563 1.3592 C 0 0 0 0 0 0 6.2430 -2.3174 2.2087 C 0 0 0 0 0 0 8.2699 -1.9018 3.0987 C 0 0 0 0 0 0 9.6230 -1.9861 3.4262 C 0 0 0 0 0 0 10.1030 -1.0721 4.3821 C 0 0 0 0 0 0 9.2536 -0.0904 4.9148 C 0 0 0 0 0 0 7.9001 0.0225 4.5387 C 0 0 0 0 0 0 7.3761 -0.9552 3.6646 C 0 0 0 0 0 0 6.1065 -1.3341 3.1469 N 0 0 0 0 0 0 4.8485 -0.7322 3.6544 C 0 0 0 0 0 0 3.9883 -0.2096 2.5209 C 0 0 0 0 0 0 2.7059 -0.7478 2.2927 C 0 0 0 0 0 0 1.9743 -0.3625 1.1549 C 0 0 0 0 0 0 2.5107 0.5633 0.2338 C 0 0 0 0 0 0 3.7656 1.1484 0.5082 C 0 0 0 0 0 0 4.4999 0.7683 1.6470 C 0 0 0 0 0 0 1.7716 0.9225 -0.9854 C 0 0 0 0 0 0 1.3293 2.2562 -1.1332 C 0 0 0 0 0 0 0.5831 2.6554 -2.2577 C 0 0 0 0 0 0 0.2612 1.7177 -3.2542 C 0 0 0 0 0 0 0.7001 0.3863 -3.1280 C 0 0 0 0 0 0 1.4682 -0.0143 -2.0102 C 0 0 0 0 0 0 2.0391 -1.7352 -1.9128 S 0 0 0 0 0 0 3.4239 -1.8036 -1.4194 O 0 0 0 0 0 0 0.9894 -2.5191 -1.2439 O 0 0 0 0 0 0 2.0540 -2.2944 -3.5363 N 0 0 0 0 0 0 2.8610 -1.8263 -4.5647 C 0 0 0 0 0 0 3.6019 -0.8647 -4.3735 O 0 0 0 0 0 0 2.7740 -2.4298 -5.7602 O 0 0 0 0 0 0 3.5764 -1.9715 -6.8377 C 0 0 0 0 0 0 3.2912 -2.8214 -8.0793 C 0 0 0 0 0 0 7.1901 1.2319 5.0457 C 0 0 0 0 0 0 6.4886 1.8902 4.2544 O 0 0 0 0 0 0 2.8499 -6.3512 2.4193 H 0 0 0 0 0 0 1.8238 -5.0077 2.9241 H 0 0 0 0 0 0 1.4763 -5.8667 1.4287 H 0 0 0 0 0 0 2.5583 -3.6938 0.9105 H 0 0 0 0 0 0 3.5773 -5.0155 0.4046 H 0 0 0 0 0 0 4.9366 -4.7652 2.5203 H 0 0 0 0 0 0 3.8913 -3.4586 3.0149 H 0 0 0 0 0 0 4.5725 -2.1800 0.9054 H 0 0 0 0 0 0 5.6584 -3.4645 0.5192 H 0 0 0 0 0 0 10.2833 -2.7191 2.9894 H 0 0 0 0 0 0 11.1390 -1.0888 4.6941 H 0 0 0 0 0 0 9.6252 0.6546 5.6115 H 0 0 0 0 0 0 4.3152 -1.5145 4.1932 H 0 0 0 0 0 0 5.0096 0.0414 4.3919 H 0 0 0 0 0 0 2.2948 -1.4865 2.9645 H 0 0 0 0 0 0 1.0052 -0.8053 0.9753 H 0 0 0 0 0 0 4.1836 1.8787 -0.1688 H 0 0 0 0 0 0 5.4690 1.2072 1.8468 H 0 0 0 0 0 0 1.5581 2.9798 -0.3629 H 0 0 0 0 0 0 0.2514 3.6802 -2.3479 H 0 0 0 0 0 0 -0.3197 2.0202 -4.1137 H 0 0 0 0 0 0 0.4412 -0.3237 -3.8964 H 0 0 0 0 0 0 1.3608 -3.0186 -3.6908 H 0 0 0 0 0 0 3.3582 -0.9221 -7.0418 H 0 0 0 0 0 0 4.6315 -2.0403 -6.5684 H 0 0 0 0 0 0 3.5202 -3.8716 -7.8971 H 0 0 0 0 0 0 2.2435 -2.7502 -8.3719 H 0 0 0 0 0 0 3.8967 -2.4891 -8.9227 H 0 0 0 0 0 0 7.4532 1.5902 6.2127 O 0 5 0 0 0 0 7.5492 -2.6764 2.1945 N 0 3 0 0 0 0 7.9032 -3.4048 1.5941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 12 1 0 0 0 5 66 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 66 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 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 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 66 67 1 0 0 0 M CHG 2 65 -1 66 1 M END > ZINC03930018 > -35.9111 > 0.000104037 > 1 $$$$ ZINC03930161 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -2.1422 -0.1850 2.8084 C 0 0 0 0 0 0 -1.0391 -1.2391 2.9886 C 0 0 0 0 0 0 -1.6619 -2.5472 3.4977 C 0 0 0 0 0 0 0.0033 -0.7407 4.0025 C 0 0 0 0 0 0 -0.2399 -1.5817 1.3903 S 0 0 0 0 0 0 0.4621 -0.0762 0.8141 C 0 0 0 0 0 0 1.7955 0.3000 1.1504 C 0 0 0 0 0 0 2.8367 -0.3321 1.8692 C 0 0 0 0 0 0 4.1214 0.2393 1.9399 C 0 0 0 0 0 0 4.3242 1.5588 1.4846 C 0 0 0 0 0 0 3.2864 2.2301 0.8160 C 0 0 0 0 0 0 2.0555 1.5783 0.5788 C 0 0 0 0 0 0 0.9282 1.9062 -0.1788 N 0 0 0 0 0 0 -0.0287 0.8919 -0.0241 C 0 0 0 0 0 0 -1.3824 0.9105 -0.6932 C 0 0 0 0 0 0 -1.5634 0.1919 -2.0768 C 0 0 0 0 0 0 -2.4738 -1.0467 -1.8929 C 0 0 0 0 0 0 -2.2577 1.1475 -3.0753 C 0 0 0 0 0 0 -0.2215 -0.2647 -2.7078 C 0 0 0 0 0 0 0.4706 0.5776 -3.3203 O 0 0 0 0 0 0 0.7257 3.1038 -1.0008 C 0 0 0 0 0 0 1.9908 3.6756 -1.6252 C 0 0 0 0 0 0 2.7607 2.8873 -2.5057 C 0 0 0 0 0 0 3.9398 3.4038 -3.0743 C 0 0 0 0 0 0 4.3549 4.7125 -2.7668 C 0 0 0 0 0 0 3.5835 5.5095 -1.8991 C 0 0 0 0 0 0 2.4005 4.9946 -1.3321 C 0 0 0 0 0 0 5.8124 5.3333 -3.4487 Cl 0 0 0 0 0 0 5.1701 -0.5801 2.2864 O 0 0 0 0 0 0 6.2273 -0.6569 1.3157 C 0 0 0 0 0 0 5.7143 -0.8508 -0.0967 C 0 0 0 0 0 0 6.2497 -0.2950 -1.2449 C 0 0 0 0 0 0 5.2747 -0.5381 -2.1912 N 0 0 0 0 0 0 5.2627 -0.0556 -3.4822 C 0 0 0 0 0 0 4.1275 -0.2755 -4.2432 C 0 0 0 0 0 0 3.0357 -1.0094 -3.7007 C 0 0 0 0 0 0 3.1245 -1.5337 -2.4319 C 0 0 0 0 0 0 4.2577 -1.2330 -1.7176 C 0 0 0 0 0 0 -2.8815 -0.5112 2.0761 H 0 0 0 0 0 0 -2.6686 0.0036 3.7443 H 0 0 0 0 0 0 -1.7358 0.7670 2.4667 H 0 0 0 0 0 0 -0.9049 -3.3207 3.6300 H 0 0 0 0 0 0 -2.1633 -2.4072 4.4557 H 0 0 0 0 0 0 -2.3997 -2.9318 2.7923 H 0 0 0 0 0 0 0.4381 0.2110 3.6975 H 0 0 0 0 0 0 -0.4425 -0.5902 4.9861 H 0 0 0 0 0 0 0.8179 -1.4560 4.1172 H 0 0 0 0 0 0 2.6557 -1.3216 2.2608 H 0 0 0 0 0 0 5.2909 2.0330 1.5708 H 0 0 0 0 0 0 3.4690 3.2147 0.4190 H 0 0 0 0 0 0 -2.0954 0.4815 0.0084 H 0 0 0 0 0 0 -1.7191 1.9427 -0.7733 H 0 0 0 0 0 0 -3.4716 -0.7699 -1.5555 H 0 0 0 0 0 0 -2.5810 -1.6003 -2.8267 H 0 0 0 0 0 0 -2.0541 -1.7358 -1.1585 H 0 0 0 0 0 0 -1.6773 2.0571 -3.2310 H 0 0 0 0 0 0 -2.3741 0.6744 -4.0513 H 0 0 0 0 0 0 -3.2479 1.4403 -2.7285 H 0 0 0 0 0 0 0.0630 2.8593 -1.8303 H 0 0 0 0 0 0 0.2185 3.8548 -0.3954 H 0 0 0 0 0 0 2.4427 1.8807 -2.7391 H 0 0 0 0 0 0 4.5219 2.7960 -3.7483 H 0 0 0 0 0 0 3.8999 6.5163 -1.6697 H 0 0 0 0 0 0 1.8142 5.6115 -0.6667 H 0 0 0 0 0 0 6.8456 0.2388 1.3856 H 0 0 0 0 0 0 6.8740 -1.4895 1.5929 H 0 0 0 0 0 0 7.1326 0.3056 -1.4122 H 0 0 0 0 0 0 6.1168 0.5272 -3.8113 H 0 0 0 0 0 0 4.0291 0.1516 -5.2382 H 0 0 0 0 0 0 2.0952 -1.1199 -4.2435 H 0 0 0 0 0 0 2.2754 -2.0443 -1.9818 H 0 0 0 0 0 0 0.1240 -1.4618 -2.6005 O 0 5 0 0 0 0 4.5319 -1.5059 -0.4518 N 0 3 0 0 0 0 3.8886 -1.9223 0.2089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 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 48 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 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 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 72 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 21 60 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 63 1 0 0 0 27 64 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 31 32 2 0 0 0 31 73 1 0 0 0 32 33 1 0 0 0 32 67 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 70 1 0 0 0 37 38 1 0 0 0 37 71 1 0 0 0 38 73 2 0 0 0 73 74 1 0 0 0 M CHG 2 72 -1 73 1 M END > ZINC03930161 > -56.3896 > 9.78528e-05 > 1 $$$$ ZINC03931136 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 1.0036 8.3252 -2.8261 C 0 0 0 0 0 0 1.5305 7.2490 -1.8701 C 0 0 0 0 0 0 0.8639 5.8838 -2.0955 C 0 0 0 0 0 0 1.3857 4.8070 -1.1325 C 0 0 0 0 0 0 0.7156 3.4821 -1.3239 C 0 0 0 0 0 0 1.2228 2.5507 -2.1262 N 0 0 0 0 0 0 0.3146 1.5017 -2.0594 C 0 0 0 0 0 0 -0.7375 1.8535 -1.2492 C 0 0 0 0 0 0 -0.4653 3.1339 -0.7610 N 0 0 0 0 0 0 -1.2994 3.9260 0.1446 C 0 0 0 0 0 0 -0.6429 4.1620 1.4960 C 0 0 0 0 0 0 -0.3562 3.0767 2.3447 C 0 0 0 0 0 0 0.2693 3.2985 3.5872 C 0 0 0 0 0 0 0.6487 4.5981 4.0069 C 0 0 0 0 0 0 0.3358 5.6765 3.1471 C 0 0 0 0 0 0 -0.3204 5.4676 1.9191 C 0 0 0 0 0 0 1.3942 4.7881 5.2800 C 0 0 0 0 0 0 2.3775 3.8207 5.6098 C 0 0 0 0 0 0 3.1452 3.9063 6.7845 C 0 0 0 0 0 0 2.9501 4.9818 7.6631 C 0 0 0 0 0 0 1.9904 5.9593 7.3502 C 0 0 0 0 0 0 1.2073 5.8867 6.1760 C 0 0 0 0 0 0 0.2431 6.9867 5.9729 C 0 0 0 0 0 0 -1.5366 8.0815 5.9279 N 0 0 0 0 0 0 -0.5092 8.9219 5.7168 N 0 0 0 0 0 0 0.6493 8.2472 5.7610 N 0 0 0 0 0 0 -1.9075 1.0955 -0.9103 C 0 0 0 0 0 0 -2.0381 -0.2084 -0.5876 C 0 0 0 0 0 0 -0.8553 -1.1548 -0.4129 C 0 0 0 0 0 0 0.0151 -0.8278 0.7918 C 0 0 0 0 0 0 1.3475 -0.3952 0.6253 C 0 0 0 0 0 0 2.1366 -0.0865 1.7506 C 0 0 0 0 0 0 1.5994 -0.2149 3.0458 C 0 0 0 0 0 0 0.2687 -0.6421 3.2159 C 0 0 0 0 0 0 -0.5212 -0.9469 2.0905 C 0 0 0 0 0 0 2.5751 0.1459 4.4230 Cl 0 0 0 0 0 0 -3.4484 -0.8496 -0.3698 C 0 0 0 0 0 0 -4.3192 -0.5467 -1.2151 O 0 0 0 0 0 0 -0.0695 8.4720 -2.6986 H 0 0 0 0 0 0 1.4927 9.2818 -2.6408 H 0 0 0 0 0 0 1.1847 8.0527 -3.8661 H 0 0 0 0 0 0 1.3639 7.5700 -0.8403 H 0 0 0 0 0 0 2.6104 7.1540 -1.9908 H 0 0 0 0 0 0 1.0292 5.5525 -3.1216 H 0 0 0 0 0 0 -0.2149 5.9842 -1.9758 H 0 0 0 0 0 0 1.2931 5.1252 -0.0986 H 0 0 0 0 0 0 2.4549 4.6661 -1.2926 H 0 0 0 0 0 0 0.4708 0.5912 -2.6179 H 0 0 0 0 0 0 -1.5339 4.8743 -0.3372 H 0 0 0 0 0 0 -2.2517 3.4244 0.3119 H 0 0 0 0 0 0 -0.6141 2.0705 2.0412 H 0 0 0 0 0 0 0.4669 2.4467 4.2199 H 0 0 0 0 0 0 0.5949 6.6873 3.4278 H 0 0 0 0 0 0 -0.5512 6.3209 1.2993 H 0 0 0 0 0 0 2.5591 2.9943 4.9398 H 0 0 0 0 0 0 3.8822 3.1483 7.0034 H 0 0 0 0 0 0 3.5312 5.0648 8.5687 H 0 0 0 0 0 0 1.8319 6.7978 8.0127 H 0 0 0 0 0 0 -2.8363 1.6444 -0.9758 H 0 0 0 0 0 0 -1.2169 -2.1782 -0.3002 H 0 0 0 0 0 0 -0.2622 -1.1601 -1.3248 H 0 0 0 0 0 0 1.7614 -0.2827 -0.3654 H 0 0 0 0 0 0 3.1516 0.2552 1.6191 H 0 0 0 0 0 0 -0.1525 -0.7294 4.2058 H 0 0 0 0 0 0 -1.5490 -1.2629 2.2145 H 0 0 0 0 0 0 -1.0786 6.8330 6.1151 N 0 5 0 0 0 0 -3.5711 -1.6176 0.6094 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 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 7 48 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 49 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 66 1 0 0 0 24 25 2 0 0 0 24 66 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 65 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 2 66 -1 67 -1 M END > ZINC03931136 > 54.1187 > 5.23774e-05 > 1 $$$$ ZINC03931136 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.8760 7.6683 -3.9386 C 0 0 0 0 0 0 1.3583 7.1917 -2.5767 C 0 0 0 0 0 0 0.9254 5.7184 -2.5937 C 0 0 0 0 0 0 0.4087 5.2488 -1.2227 C 0 0 0 0 0 0 -0.0730 3.8250 -1.2065 C 0 0 0 0 0 0 -0.1335 1.6438 -1.6676 C 0 0 0 0 0 0 -1.1261 1.9315 -0.7756 C 0 0 0 0 0 0 -1.0706 3.2719 -0.4833 N 0 0 0 0 0 0 -1.9012 4.0015 0.4932 C 0 0 0 0 0 0 -1.2210 4.0561 1.8469 C 0 0 0 0 0 0 -1.5694 3.1389 2.8589 C 0 0 0 0 0 0 -0.9406 3.2051 4.1185 C 0 0 0 0 0 0 0.0633 4.1652 4.3902 C 0 0 0 0 0 0 0.4182 5.0539 3.3521 C 0 0 0 0 0 0 -0.2369 5.0277 2.1116 C 0 0 0 0 0 0 0.7237 4.2233 5.7172 C 0 0 0 0 0 0 1.0885 3.0009 6.3333 C 0 0 0 0 0 0 1.7319 2.9678 7.5837 C 0 0 0 0 0 0 2.0289 4.1698 8.2448 C 0 0 0 0 0 0 1.6770 5.3928 7.6471 C 0 0 0 0 0 0 1.0242 5.4445 6.3958 C 0 0 0 0 0 0 0.7057 6.7856 5.8615 C 0 0 0 0 0 0 -0.3530 8.4448 5.1576 N 0 0 0 0 0 0 0.9629 8.6950 5.0481 N 0 0 0 0 0 0 1.6674 7.6477 5.5027 N 0 0 0 0 0 0 -2.0372 0.9746 -0.1444 C 0 0 0 0 0 0 -1.7695 -0.2942 0.2285 C 0 0 0 0 0 0 -0.4187 -1.0083 0.1342 C 0 0 0 0 0 0 0.7910 -0.2404 0.6569 C 0 0 0 0 0 0 2.0389 -0.3777 0.0132 C 0 0 0 0 0 0 3.1504 0.3638 0.4591 C 0 0 0 0 0 0 3.0216 1.2421 1.5521 C 0 0 0 0 0 0 1.7855 1.3649 2.2133 C 0 0 0 0 0 0 0.6770 0.6153 1.7743 C 0 0 0 0 0 0 4.3800 2.1689 2.0693 Cl 0 0 0 0 0 0 -2.9181 -1.1659 0.8025 C 0 0 0 0 0 0 -3.6493 -0.5981 1.6396 O 0 0 0 0 0 0 1.1105 7.5775 -4.7098 H 0 0 0 0 0 0 2.1731 8.7169 -3.8925 H 0 0 0 0 0 0 2.7468 7.0945 -4.2571 H 0 0 0 0 0 0 0.5201 7.8213 -2.2728 H 0 0 0 0 0 0 2.1364 7.3407 -1.8257 H 0 0 0 0 0 0 1.7720 5.1063 -2.9059 H 0 0 0 0 0 0 0.1437 5.5843 -3.3432 H 0 0 0 0 0 0 -0.4095 5.8922 -0.9022 H 0 0 0 0 0 0 1.1999 5.3183 -0.4744 H 0 0 0 0 0 0 0.1625 0.7013 -2.1062 H 0 0 0 0 0 0 -2.1150 5.0044 0.1270 H 0 0 0 0 0 0 -2.8663 3.5022 0.5819 H 0 0 0 0 0 0 -2.3271 2.3849 2.6868 H 0 0 0 0 0 0 -1.2460 2.5130 4.8895 H 0 0 0 0 0 0 1.1728 5.8092 3.5211 H 0 0 0 0 0 0 0.0233 5.7863 1.3935 H 0 0 0 0 0 0 0.8804 2.0671 5.8331 H 0 0 0 0 0 0 1.9993 2.0217 8.0302 H 0 0 0 0 0 0 2.5252 4.1609 9.2035 H 0 0 0 0 0 0 1.9025 6.3263 8.1421 H 0 0 0 0 0 0 -3.0515 1.3151 0.0163 H 0 0 0 0 0 0 -0.4678 -1.9320 0.7150 H 0 0 0 0 0 0 -0.2703 -1.3267 -0.8968 H 0 0 0 0 0 0 2.1461 -1.0552 -0.8212 H 0 0 0 0 0 0 4.1064 0.2579 -0.0316 H 0 0 0 0 0 0 1.6844 2.0337 3.0569 H 0 0 0 0 0 0 -0.2692 0.7086 2.2901 H 0 0 0 0 0 0 -0.5465 7.2261 5.6862 N 0 5 0 0 0 0 -3.0333 -2.3000 0.2948 O 0 5 0 0 0 0 0.5021 2.8310 -1.9019 N 0 3 0 0 0 0 1.3209 2.9404 -2.4853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 67 2 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 6 67 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 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 65 1 0 0 0 23 24 2 0 0 0 23 65 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 67 68 1 0 0 0 M CHG 3 65 -1 66 -1 67 1 M END > ZINC03931136 > -8.05522 > 0.00011838 > 1 $$$$ ZINC03931137 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 1.0757 -5.5516 5.2606 C 0 0 0 0 0 0 1.1143 -5.7725 3.7441 C 0 0 0 0 0 0 0.1714 -4.8253 2.9874 C 0 0 0 0 0 0 0.2097 -5.0422 1.4673 C 0 0 0 0 0 0 -0.7002 -4.1044 0.7349 C 0 0 0 0 0 0 -1.9829 -4.3741 0.5156 N 0 0 0 0 0 0 -2.4717 -3.2666 -0.1633 C 0 0 0 0 0 0 -1.4664 -2.3387 -0.3065 C 0 0 0 0 0 0 -0.3283 -2.8856 0.2881 N 0 0 0 0 0 0 0.9770 -2.2444 0.4162 C 0 0 0 0 0 0 1.7666 -2.2707 -0.8817 C 0 0 0 0 0 0 2.0515 -3.4929 -1.5243 C 0 0 0 0 0 0 2.8253 -3.5129 -2.6988 C 0 0 0 0 0 0 3.3390 -2.3206 -3.2538 C 0 0 0 0 0 0 3.0328 -1.0997 -2.6125 C 0 0 0 0 0 0 2.2562 -1.0710 -1.4379 C 0 0 0 0 0 0 4.1639 -2.3398 -4.4806 C 0 0 0 0 0 0 3.7993 -1.4827 -5.5460 C 0 0 0 0 0 0 4.5236 -1.4625 -6.7521 C 0 0 0 0 0 0 5.6324 -2.3096 -6.9112 C 0 0 0 0 0 0 6.0077 -3.1645 -5.8591 C 0 0 0 0 0 0 5.2957 -3.1911 -4.6398 C 0 0 0 0 0 0 5.7772 -4.1090 -3.5879 C 0 0 0 0 0 0 6.3027 -3.6789 -2.4339 N 0 5 0 0 0 0 6.6234 -4.8274 -1.8177 N 0 0 0 0 0 0 6.3114 -5.8731 -2.6028 N 0 0 0 0 0 0 5.7782 -5.4383 -3.7547 N 0 0 0 0 0 0 -1.4717 -1.0218 -0.8758 C 0 0 0 0 0 0 -2.3928 -0.0320 -0.8168 C 0 0 0 0 0 0 -3.6941 -0.1273 -0.0150 C 0 0 0 0 0 0 -3.5387 0.2922 1.4378 C 0 0 0 0 0 0 -3.0787 -0.6313 2.4017 C 0 0 0 0 0 0 -2.9304 -0.2373 3.7458 C 0 0 0 0 0 0 -3.2418 1.0794 4.1330 C 0 0 0 0 0 0 -3.7008 2.0032 3.1756 C 0 0 0 0 0 0 -3.8495 1.6114 1.8306 C 0 0 0 0 0 0 -3.1015 1.4577 5.4252 F 0 0 0 0 0 0 -2.1141 1.2334 -1.5567 C 0 0 0 0 0 0 -1.1073 1.4243 -2.2415 O 0 0 0 0 0 0 -3.0732 2.1659 -1.4010 O 0 0 0 0 0 0 -2.9244 3.4245 -2.0345 C 0 0 0 0 0 0 1.3764 -4.5359 5.5192 H 0 0 0 0 0 0 0.0745 -5.7182 5.6590 H 0 0 0 0 0 0 1.7541 -6.2371 5.7694 H 0 0 0 0 0 0 0.8492 -6.8075 3.5233 H 0 0 0 0 0 0 2.1362 -5.6355 3.3864 H 0 0 0 0 0 0 0.4372 -3.7918 3.2117 H 0 0 0 0 0 0 -0.8517 -4.9637 3.3403 H 0 0 0 0 0 0 -0.0987 -6.0619 1.2337 H 0 0 0 0 0 0 1.2269 -4.9485 1.0882 H 0 0 0 0 0 0 -3.5003 -3.2325 -0.4900 H 0 0 0 0 0 0 0.8236 -1.2162 0.7450 H 0 0 0 0 0 0 1.5616 -2.7233 1.2003 H 0 0 0 0 0 0 1.7026 -4.4300 -1.1197 H 0 0 0 0 0 0 3.0611 -4.4619 -3.1611 H 0 0 0 0 0 0 3.4216 -0.1762 -3.0143 H 0 0 0 0 0 0 2.0564 -0.1231 -0.9610 H 0 0 0 0 0 0 2.9393 -0.8392 -5.4365 H 0 0 0 0 0 0 4.2244 -0.8032 -7.5529 H 0 0 0 0 0 0 6.1964 -2.3090 -7.8316 H 0 0 0 0 0 0 6.8593 -3.8210 -5.9644 H 0 0 0 0 0 0 -0.5860 -0.8307 -1.4666 H 0 0 0 0 0 0 -4.4972 0.4426 -0.4830 H 0 0 0 0 0 0 -4.0653 -1.1479 -0.0327 H 0 0 0 0 0 0 -2.8338 -1.6448 2.1178 H 0 0 0 0 0 0 -2.5767 -0.9437 4.4819 H 0 0 0 0 0 0 -3.9363 3.0125 3.4775 H 0 0 0 0 0 0 -4.1987 2.3281 1.1016 H 0 0 0 0 0 0 -2.0228 3.9299 -1.6857 H 0 0 0 0 0 0 -2.8614 3.3093 -3.1174 H 0 0 0 0 0 0 -3.7808 4.0590 -1.8077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 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 7 51 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 52 1 0 0 0 10 53 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 55 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 56 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 58 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 38 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 M CHG 1 24 -1 M END > ZINC03931137 > 35.0276 > 8.28082e-05 > 1 $$$$ ZINC03931137 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 1.7934 -4.2850 4.2736 C 0 0 0 0 0 0 1.9280 -4.4875 2.7598 C 0 0 0 0 0 0 0.8695 -3.7067 1.9699 C 0 0 0 0 0 0 1.0095 -3.9063 0.4517 C 0 0 0 0 0 0 -0.0676 -3.2590 -0.3750 C 0 0 0 0 0 0 -1.6993 -3.1364 -1.8944 C 0 0 0 0 0 0 -1.5141 -1.8980 -1.3469 C 0 0 0 0 0 0 -0.4304 -1.9614 -0.5020 N 0 0 0 0 0 0 0.3526 -0.8151 0.0172 C 0 0 0 0 0 0 1.6559 -0.8150 -0.7558 C 0 0 0 0 0 0 1.5973 -0.7309 -2.1628 C 0 0 0 0 0 0 2.6239 -1.2988 -2.9301 C 0 0 0 0 0 0 3.7137 -1.9237 -2.2965 C 0 0 0 0 0 0 3.8840 -1.7696 -0.9047 C 0 0 0 0 0 0 2.8572 -1.2009 -0.1266 C 0 0 0 0 0 0 4.5709 -2.8339 -3.0618 C 0 0 0 0 0 0 5.8978 -2.4594 -3.3653 C 0 0 0 0 0 0 6.7411 -3.3231 -4.0885 C 0 0 0 0 0 0 6.2602 -4.5750 -4.5103 C 0 0 0 0 0 0 4.9396 -4.9552 -4.2049 C 0 0 0 0 0 0 4.0777 -4.1027 -3.4822 C 0 0 0 0 0 0 2.7044 -4.5900 -3.1959 C 0 0 0 0 0 0 2.4380 -5.4545 -2.2056 N 0 5 0 0 0 0 1.1755 -5.8252 -2.4631 N 0 0 0 0 0 0 0.7112 -5.1524 -3.5264 N 0 0 0 0 0 0 1.6580 -4.3264 -3.9925 N 0 0 0 0 0 0 -2.1803 -0.6596 -1.7624 C 0 0 0 0 0 0 -3.1685 -0.0490 -1.0718 C 0 0 0 0 0 0 -3.7553 -0.6227 0.2240 C 0 0 0 0 0 0 -2.8343 -0.5242 1.4307 C 0 0 0 0 0 0 -2.5358 -1.6768 2.1902 C 0 0 0 0 0 0 -1.6757 -1.5884 3.3023 C 0 0 0 0 0 0 -1.1117 -0.3508 3.6619 C 0 0 0 0 0 0 -1.4159 0.8028 2.9157 C 0 0 0 0 0 0 -2.2793 0.7189 1.8057 C 0 0 0 0 0 0 -0.2729 -0.2723 4.7197 F 0 0 0 0 0 0 -3.7162 1.2240 -1.6157 C 0 0 0 0 0 0 -3.4133 1.6747 -2.7208 O 0 0 0 0 0 0 -4.5636 1.8408 -0.7767 O 0 0 0 0 0 0 -5.1576 3.0685 -1.1656 C 0 0 0 0 0 0 1.9033 -3.2346 4.5458 H 0 0 0 0 0 0 0.8230 -4.6263 4.6353 H 0 0 0 0 0 0 2.5604 -4.8461 4.8087 H 0 0 0 0 0 0 1.8524 -5.5515 2.5292 H 0 0 0 0 0 0 2.9253 -4.1784 2.4421 H 0 0 0 0 0 0 0.9516 -2.6555 2.2331 H 0 0 0 0 0 0 -0.1226 -4.0330 2.2840 H 0 0 0 0 0 0 0.9604 -4.9744 0.2356 H 0 0 0 0 0 0 1.9741 -3.5868 0.0677 H 0 0 0 0 0 0 -2.3454 -3.4928 -2.6853 H 0 0 0 0 0 0 -0.1868 0.1147 -0.1600 H 0 0 0 0 0 0 0.4972 -0.9129 1.0898 H 0 0 0 0 0 0 0.6991 -0.4114 -2.6693 H 0 0 0 0 0 0 2.5004 -1.3980 -4.0000 H 0 0 0 0 0 0 4.7365 -2.2223 -0.4188 H 0 0 0 0 0 0 2.9313 -1.2488 0.9504 H 0 0 0 0 0 0 6.2679 -1.4980 -3.0412 H 0 0 0 0 0 0 7.7538 -3.0261 -4.3185 H 0 0 0 0 0 0 6.8988 -5.2464 -5.0652 H 0 0 0 0 0 0 4.5618 -5.9169 -4.5210 H 0 0 0 0 0 0 -1.8143 -0.2248 -2.6838 H 0 0 0 0 0 0 -4.7159 -0.1785 0.4856 H 0 0 0 0 0 0 -3.9894 -1.6717 0.0398 H 0 0 0 0 0 0 -2.9653 -2.6340 1.9307 H 0 0 0 0 0 0 -1.4455 -2.4675 3.8868 H 0 0 0 0 0 0 -0.9873 1.7522 3.2025 H 0 0 0 0 0 0 -2.5122 1.6148 1.2476 H 0 0 0 0 0 0 -4.3963 3.8274 -1.3511 H 0 0 0 0 0 0 -5.7513 2.9433 -2.0721 H 0 0 0 0 0 0 -5.8147 3.4311 -0.3753 H 0 0 0 0 0 0 -0.7758 -3.9360 -1.2846 N 0 3 0 0 0 0 -0.4220 -4.8143 -1.6840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 8 1 0 0 0 5 71 2 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 6 71 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 51 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 53 1 0 0 0 12 13 1 0 0 0 12 54 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 55 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 57 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 20 2 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 71 72 1 0 0 0 M CHG 2 23 -1 71 1 M END > ZINC03931137 > -13.851 > 7.16524e-05 > 1 $$$$ ZINC03931661 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.8548 1.9405 -1.0302 C 0 0 0 0 0 0 0.6514 0.7438 -1.7346 C 0 0 0 0 0 0 1.7248 0.2114 -2.4661 C 0 0 0 0 0 0 2.9361 0.7939 -2.5237 N 0 0 0 0 0 0 3.1401 1.9497 -1.8537 C 0 0 0 0 0 0 2.1176 2.5519 -1.0911 C 0 0 0 0 0 0 4.4924 2.5421 -1.9676 C 0 0 0 0 0 0 4.6829 3.9416 -1.8983 C 0 0 0 0 0 0 5.9694 4.5096 -1.9891 C 0 0 0 0 0 0 7.1058 3.6836 -2.1429 C 0 0 0 0 0 0 6.9249 2.2881 -2.2337 C 0 0 0 0 0 0 5.6353 1.7274 -2.1421 C 0 0 0 0 0 0 8.4851 4.2690 -2.2513 C 0 0 0 0 0 0 9.3691 3.7139 -2.9009 O 0 0 0 0 0 0 8.6889 5.3841 -1.5458 N 0 0 0 0 0 0 9.9381 6.1266 -1.4769 C 0 0 0 0 0 0 9.6307 7.6092 -1.2511 C 0 0 0 0 0 0 8.8003 7.7122 -0.1012 O 0 0 0 0 0 0 8.3073 8.9532 0.2375 C 0 0 0 0 0 0 8.6239 10.1528 -0.4479 C 0 0 0 0 0 0 8.0649 11.3773 -0.0341 C 0 0 0 0 0 0 7.1880 11.4242 1.0672 C 0 0 0 0 0 0 6.8763 10.2363 1.7570 C 0 0 0 0 0 0 7.4338 9.0118 1.3419 C 0 0 0 0 0 0 6.5880 12.7505 1.5114 C 0 0 0 0 0 0 7.4987 13.5405 2.4698 C 0 0 2 0 0 0 7.7483 12.8849 3.3051 H 0 0 0 0 0 0 6.7288 14.7676 2.9988 C 0 0 0 0 0 0 6.1686 15.5132 2.1639 O 0 0 0 0 0 0 8.6760 13.9152 1.7421 O 0 0 0 0 0 0 9.8399 14.2061 2.4208 C 0 0 0 0 0 0 10.9964 14.3784 1.6338 C 0 0 0 0 0 0 12.2392 14.6707 2.2282 C 0 0 0 0 0 0 12.3358 14.7989 3.6258 C 0 0 0 0 0 0 11.1890 14.6369 4.4240 C 0 0 0 0 0 0 9.9475 14.3420 3.8274 C 0 0 0 0 0 0 13.8583 15.1548 4.3565 Cl 0 0 0 0 0 0 0.0571 2.3819 -0.4509 H 0 0 0 0 0 0 -0.3040 0.2413 -1.7152 H 0 0 0 0 0 0 1.6080 -0.7088 -3.0194 H 0 0 0 0 0 0 2.2992 3.4663 -0.5470 H 0 0 0 0 0 0 3.8313 4.5965 -1.7889 H 0 0 0 0 0 0 6.0702 5.5849 -1.9501 H 0 0 0 0 0 0 7.7818 1.6434 -2.3723 H 0 0 0 0 0 0 5.5195 0.6550 -2.2072 H 0 0 0 0 0 0 7.9256 5.7459 -0.9937 H 0 0 0 0 0 0 10.5370 5.7338 -0.6546 H 0 0 0 0 0 0 10.5227 6.0019 -2.3904 H 0 0 0 0 0 0 10.5574 8.1667 -1.1060 H 0 0 0 0 0 0 9.1225 8.0142 -2.1282 H 0 0 0 0 0 0 9.2958 10.1679 -1.2911 H 0 0 0 0 0 0 8.3165 12.2918 -0.5528 H 0 0 0 0 0 0 6.2126 10.2656 2.6093 H 0 0 0 0 0 0 7.1899 8.1082 1.8799 H 0 0 0 0 0 0 6.3693 13.3591 0.6329 H 0 0 0 0 0 0 5.6259 12.5673 1.9916 H 0 0 0 0 0 0 10.9193 14.2844 0.5612 H 0 0 0 0 0 0 13.1156 14.7999 1.6121 H 0 0 0 0 0 0 11.2526 14.7458 5.4960 H 0 0 0 0 0 0 9.0848 14.2440 4.4699 H 0 0 0 0 0 0 6.6845 14.9170 4.2406 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 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 13 1 0 0 0 11 12 1 0 0 0 11 44 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 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 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 25 1 0 0 0 23 24 1 0 0 0 23 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 28 1 0 0 0 26 30 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03931661 > 26_R_30_28_25_27 > -23.4923 > 8.22974e-05 > 1 > 26_R_30_28_25_27 $$$$ ZINC03931794 3D Structure written by MMmdl. 75 80 0 0 1 0 999 V2000 -1.8335 2.7933 -0.6696 C 0 0 0 0 0 0 -0.8359 3.8986 -1.0327 C 0 0 0 0 0 0 -1.5249 5.2498 -1.2790 C 0 0 0 0 0 0 -0.5492 6.3459 -1.6859 C 0 0 0 0 0 0 -0.2808 7.3846 -0.7711 C 0 0 0 0 0 0 0.6402 8.4002 -1.0877 C 0 0 0 0 0 0 1.3157 8.3632 -2.3214 C 0 0 0 0 0 0 1.0582 7.3330 -3.2493 C 0 0 0 0 0 0 0.1050 6.3284 -2.9457 C 0 0 0 0 0 0 -0.1300 5.3133 -3.8430 O 0 0 0 0 0 0 -1.3425 5.4246 -4.5997 C 0 0 1 0 0 0 -1.9927 6.1834 -4.1595 H 0 0 0 0 0 0 -1.0686 5.8202 -6.0488 C 0 0 0 0 0 0 -0.1135 5.1001 -6.8157 C 0 0 0 0 0 0 0.1693 5.4597 -8.1528 C 0 0 0 0 0 0 -0.5230 6.5547 -8.6923 C 0 0 0 0 0 0 -1.4576 7.2551 -7.9567 C 0 0 0 0 0 0 -1.7621 6.9105 -6.6302 C 0 0 0 0 0 0 -1.9711 8.2590 -8.7131 O 0 0 0 0 0 0 -1.3399 8.1571 -9.9622 C 0 0 0 0 0 0 -0.4211 7.0961 -9.9331 O 0 0 0 0 0 0 -2.1277 4.0932 -4.5955 C 0 0 0 0 0 0 -1.4910 3.0240 -4.7453 O 0 0 0 0 0 0 1.8394 7.3176 -4.5535 C 0 0 0 0 0 0 1.4565 8.4799 -5.4840 C 0 0 0 0 0 0 2.2287 8.4571 -6.8080 C 0 0 0 0 0 0 0.9248 9.5004 -0.0826 C 0 0 0 0 0 0 2.0024 9.1505 0.8399 N 0 0 0 0 0 0 1.8025 8.6238 2.1221 C 0 0 0 0 0 0 0.6180 8.4148 2.8517 C 0 0 0 0 0 0 0.7402 7.8642 4.1475 C 0 0 0 0 0 0 2.0143 7.5436 4.6792 C 0 0 0 0 0 0 3.1892 7.7597 3.9228 C 0 0 0 0 0 0 3.0463 8.2966 2.6268 C 0 0 0 0 0 0 3.9858 8.6304 1.6267 N 0 0 0 0 0 0 3.3241 9.1299 0.5515 C 0 0 0 0 0 0 3.8256 9.5642 -0.4880 O 0 0 0 0 0 0 5.3658 8.2737 1.7275 C 0 0 0 0 0 0 6.3393 9.1296 1.1593 C 0 0 0 0 0 0 7.7018 8.7995 1.2370 C 0 0 0 0 0 0 8.0725 7.6207 1.8993 C 0 0 0 0 0 0 7.0570 6.8262 2.4495 C 0 0 0 0 0 0 5.7524 7.1483 2.3770 N 0 0 0 0 0 0 -2.3923 3.0369 0.2332 H 0 0 0 0 0 0 -2.5477 2.6465 -1.4828 H 0 0 0 0 0 0 -1.3213 1.8448 -0.5104 H 0 0 0 0 0 0 -0.2995 3.5933 -1.9329 H 0 0 0 0 0 0 -0.0889 4.0014 -0.2460 H 0 0 0 0 0 0 -2.0561 5.5521 -0.3771 H 0 0 0 0 0 0 -2.2966 5.1482 -2.0399 H 0 0 0 0 0 0 -0.7788 7.3932 0.1863 H 0 0 0 0 0 0 2.0495 9.1214 -2.5541 H 0 0 0 0 0 0 0.3859 4.2562 -6.3585 H 0 0 0 0 0 0 0.8905 4.9088 -8.7360 H 0 0 0 0 0 0 -2.4997 7.4613 -6.0669 H 0 0 0 0 0 0 -2.0890 7.9676 -10.7314 H 0 0 0 0 0 0 -0.8170 9.0877 -10.1833 H 0 0 0 0 0 0 2.9010 7.3692 -4.3113 H 0 0 0 0 0 0 1.7006 6.3657 -5.0647 H 0 0 0 0 0 0 0.3873 8.4366 -5.6899 H 0 0 0 0 0 0 1.6315 9.4312 -4.9817 H 0 0 0 0 0 0 1.9127 9.2744 -7.4561 H 0 0 0 0 0 0 3.3015 8.5533 -6.6411 H 0 0 0 0 0 0 2.0551 7.5242 -7.3447 H 0 0 0 0 0 0 0.0129 9.7487 0.4590 H 0 0 0 0 0 0 1.2025 10.4072 -0.6227 H 0 0 0 0 0 0 -0.3518 8.6569 2.4430 H 0 0 0 0 0 0 -0.1477 7.6832 4.7362 H 0 0 0 0 0 0 2.0900 7.1220 5.6711 H 0 0 0 0 0 0 4.1567 7.5101 4.3322 H 0 0 0 0 0 0 6.0474 10.0332 0.6431 H 0 0 0 0 0 0 8.4485 9.4414 0.7934 H 0 0 0 0 0 0 9.1081 7.3263 1.9792 H 0 0 0 0 0 0 7.2975 5.9105 2.9691 H 0 0 0 0 0 0 -3.3661 4.1657 -4.4179 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 47 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 49 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 51 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 52 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 13 1 0 0 0 11 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 54 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 55 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 22 23 2 0 0 0 22 75 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 26 64 1 0 0 0 27 28 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 36 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 31 68 1 0 0 0 32 33 2 0 0 0 32 69 1 0 0 0 33 34 1 0 0 0 33 70 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 38 1 0 0 0 36 37 2 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 71 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 41 42 2 0 0 0 41 73 1 0 0 0 42 43 1 0 0 0 42 74 1 0 0 0 M CHG 1 75 -1 M END > ZINC03931794 > 11_S_10_22_13_12 > 64.7883 > 9.83888e-05 > 1 > 11_S_10_22_13_12 $$$$ ZINC03932273 3D Structure written by MMmdl. 76 80 0 0 1 0 999 V2000 1.8001 -7.3832 -0.6600 C 0 0 0 0 0 0 2.1510 -5.9334 -1.0065 C 0 0 0 0 0 0 3.5579 -5.5553 -0.5289 C 0 0 0 0 0 0 3.8770 -4.1793 -0.8624 N 0 0 0 0 0 0 5.1829 -3.6821 -0.6919 C 0 0 0 0 0 0 6.4052 -4.1600 -0.2730 C 0 0 0 0 0 0 7.2987 -3.0481 -0.4108 C 0 0 0 0 0 0 6.6786 -1.9546 -0.8292 N 0 0 0 0 0 0 5.4023 -2.3495 -1.0222 N 0 0 0 0 0 0 4.4562 -1.3589 -1.5026 C 0 0 0 0 0 0 3.7911 -0.6207 -0.3331 C 0 0 0 0 0 0 2.7484 0.3771 -0.8020 C 0 0 0 0 0 0 1.3773 0.0491 -0.7541 C 0 0 0 0 0 0 0.4133 0.9758 -1.1972 C 0 0 0 0 0 0 0.8170 2.2322 -1.6900 C 0 0 0 0 0 0 2.1857 2.5614 -1.7396 C 0 0 0 0 0 0 3.1498 1.6354 -1.2961 C 0 0 0 0 0 0 8.6040 -2.9780 -0.0791 N 0 0 0 0 0 0 8.9992 -2.4075 1.2026 C 0 0 0 0 0 0 8.9786 -3.4499 2.3309 C 0 0 0 0 0 0 9.4158 -2.8629 3.6765 C 0 0 0 0 0 0 9.5940 -3.7347 -0.8445 C 0 0 0 0 0 0 10.9607 -3.0722 -0.9718 C 0 0 0 0 0 0 11.0851 -1.7699 -1.4982 C 0 0 0 0 0 0 12.3481 -1.1440 -1.5627 C 0 0 0 0 0 0 13.5114 -1.8030 -1.1031 C 0 0 0 0 0 0 13.3753 -3.1256 -0.6188 C 0 0 0 0 0 0 12.1169 -3.7547 -0.5499 C 0 0 0 0 0 0 14.8281 -1.1245 -1.0417 C 0 0 0 0 0 0 15.5476 -1.2166 0.1756 C 0 0 0 0 0 0 16.7963 -0.5929 0.3490 C 0 0 0 0 0 0 17.3532 0.1474 -0.7048 C 0 0 0 0 0 0 16.6517 0.2529 -1.9184 C 0 0 0 0 0 0 15.3976 -0.3696 -2.1094 C 0 0 0 0 0 0 14.7740 -0.1941 -3.4346 C 0 0 0 0 0 0 14.7981 -1.1517 -4.3694 N 0 5 0 0 0 0 14.2881 -0.5226 -5.4404 N 0 0 0 0 0 0 14.0232 0.7599 -5.1374 N 0 0 0 0 0 0 14.3536 1.0055 -3.8605 N 0 0 0 0 0 0 6.7382 -5.5367 0.2479 C 0 0 0 0 0 0 7.7102 -6.1616 -0.2345 O 0 0 0 0 0 0 0.7992 -7.6402 -1.0049 H 0 0 0 0 0 0 2.5053 -8.0742 -1.1235 H 0 0 0 0 0 0 1.8399 -7.5460 0.4176 H 0 0 0 0 0 0 1.4164 -5.2678 -0.5527 H 0 0 0 0 0 0 2.0818 -5.7957 -2.0861 H 0 0 0 0 0 0 4.2981 -6.2204 -0.9778 H 0 0 0 0 0 0 3.6332 -5.6839 0.5522 H 0 0 0 0 0 0 3.1373 -3.5898 -1.1980 H 0 0 0 0 0 0 3.7125 -1.8512 -2.1281 H 0 0 0 0 0 0 4.9837 -0.6554 -2.1481 H 0 0 0 0 0 0 4.5519 -0.0988 0.2494 H 0 0 0 0 0 0 3.3317 -1.3397 0.3467 H 0 0 0 0 0 0 1.0629 -0.9141 -0.3786 H 0 0 0 0 0 0 -0.6353 0.7205 -1.1596 H 0 0 0 0 0 0 0.0786 2.9422 -2.0317 H 0 0 0 0 0 0 2.5001 3.5224 -2.1196 H 0 0 0 0 0 0 4.2002 1.8886 -1.3392 H 0 0 0 0 0 0 9.9878 -1.9559 1.1266 H 0 0 0 0 0 0 8.3164 -1.5918 1.4436 H 0 0 0 0 0 0 7.9758 -3.8697 2.4262 H 0 0 0 0 0 0 9.6294 -4.2854 2.0699 H 0 0 0 0 0 0 8.7562 -2.0501 3.9801 H 0 0 0 0 0 0 9.3898 -3.6258 4.4544 H 0 0 0 0 0 0 10.4323 -2.4734 3.6198 H 0 0 0 0 0 0 9.7135 -4.7138 -0.3804 H 0 0 0 0 0 0 9.2074 -3.9240 -1.8469 H 0 0 0 0 0 0 10.2037 -1.2445 -1.8362 H 0 0 0 0 0 0 12.4205 -0.1404 -1.9585 H 0 0 0 0 0 0 14.2472 -3.6626 -0.2791 H 0 0 0 0 0 0 12.0343 -4.7577 -0.1581 H 0 0 0 0 0 0 15.1219 -1.7690 0.9998 H 0 0 0 0 0 0 17.3187 -0.6798 1.2896 H 0 0 0 0 0 0 18.3092 0.6348 -0.5903 H 0 0 0 0 0 0 17.0648 0.8186 -2.7410 H 0 0 0 0 0 0 6.0220 -6.0390 1.1463 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 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 10 11 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 19 60 1 0 0 0 20 21 1 0 0 0 20 61 1 0 0 0 20 62 1 0 0 0 21 63 1 0 0 0 21 64 1 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 66 1 0 0 0 22 67 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 68 1 0 0 0 25 26 1 0 0 0 25 69 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 70 1 0 0 0 28 71 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 72 1 0 0 0 31 32 1 0 0 0 31 73 1 0 0 0 32 33 2 0 0 0 32 74 1 0 0 0 33 34 1 0 0 0 33 75 1 0 0 0 34 35 1 0 0 0 35 39 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 M CHG 2 36 -1 76 -1 M END > ZINC03932273 > 100.581 > 7.80857e-05 > 1 $$$$ ZINC03932492 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -3.9469 -0.8768 -0.8918 C 0 0 0 0 0 0 -2.4473 -0.5610 -0.8568 C 0 0 0 0 0 0 -2.1578 0.9273 -1.1028 C 0 0 0 0 0 0 -0.6582 1.2578 -1.0629 C 0 0 0 0 0 0 -0.3912 2.7126 -1.2904 C 0 0 0 0 0 0 -0.1355 3.2137 -2.4945 N 0 0 0 0 0 0 -0.0080 4.5820 -2.2836 C 0 0 0 0 0 0 -0.1768 4.8632 -0.9491 C 0 0 0 0 0 0 -0.4220 3.6437 -0.3137 N 0 0 0 0 0 0 -0.6714 3.4400 1.1119 C 0 0 0 0 0 0 0.5753 3.6807 1.9501 C 0 0 0 0 0 0 1.7542 2.9439 1.7142 C 0 0 0 0 0 0 2.9055 3.1825 2.4899 C 0 0 0 0 0 0 2.8913 4.1677 3.5056 C 0 0 0 0 0 0 1.7021 4.8877 3.7509 C 0 0 0 0 0 0 0.5518 4.6484 2.9751 C 0 0 0 0 0 0 4.1073 4.4259 4.3448 C 0 0 0 0 0 0 4.0318 4.7734 5.5223 O 0 0 0 0 0 0 5.3152 4.3160 3.6680 N 0 0 0 0 0 0 6.8103 4.9402 4.2140 S 0 0 0 0 0 0 7.8537 4.3158 3.3869 O 0 0 0 0 0 0 6.6857 6.4060 4.2294 O 0 0 0 0 0 0 6.9697 4.3519 5.9117 C 0 0 0 0 0 0 7.0792 5.3145 6.9380 C 0 0 0 0 0 0 7.1968 4.9095 8.2821 C 0 0 0 0 0 0 7.2050 3.5386 8.6025 C 0 0 0 0 0 0 7.0939 2.5756 7.5803 C 0 0 0 0 0 0 6.9745 2.9716 6.2320 C 0 0 0 0 0 0 6.8321 1.7374 5.0286 Cl 0 0 0 0 0 0 -0.1080 6.1795 -0.2438 C 0 0 0 0 0 0 -1.3674 6.5454 0.3777 N 0 0 0 0 0 0 -1.5517 7.3578 1.4370 C 0 0 0 0 0 0 -0.6216 8.3985 1.6671 C 0 0 0 0 0 0 -0.7600 9.2621 2.7680 C 0 0 0 0 0 0 -1.8346 9.0935 3.6561 C 0 0 0 0 0 0 -2.7645 8.0600 3.4379 C 0 0 0 0 0 0 -2.6483 7.1758 2.3386 C 0 0 0 0 0 0 -3.6866 6.0741 2.2011 C 0 0 0 0 0 0 -3.6259 5.2756 1.2352 O 0 0 0 0 0 0 -4.3808 -0.6238 -1.8597 H 0 0 0 0 0 0 -4.1287 -1.9363 -0.7108 H 0 0 0 0 0 0 -4.4848 -0.3120 -0.1290 H 0 0 0 0 0 0 -1.9336 -1.1635 -1.6068 H 0 0 0 0 0 0 -2.0414 -0.8568 0.1114 H 0 0 0 0 0 0 -2.5619 1.2287 -2.0705 H 0 0 0 0 0 0 -2.6810 1.5303 -0.3582 H 0 0 0 0 0 0 -0.2112 0.9447 -0.1202 H 0 0 0 0 0 0 -0.1408 0.6951 -1.8402 H 0 0 0 0 0 0 0.1966 5.2573 -3.1013 H 0 0 0 0 0 0 -1.4693 4.1062 1.4275 H 0 0 0 0 0 0 -1.0491 2.4375 1.3004 H 0 0 0 0 0 0 1.7753 2.1988 0.9322 H 0 0 0 0 0 0 3.7926 2.5959 2.3009 H 0 0 0 0 0 0 1.6678 5.6338 4.5328 H 0 0 0 0 0 0 -0.3516 5.2164 3.1604 H 0 0 0 0 0 0 5.3174 4.1869 2.6619 H 0 0 0 0 0 0 7.0626 6.3658 6.6897 H 0 0 0 0 0 0 7.2732 5.6512 9.0646 H 0 0 0 0 0 0 7.2898 3.2248 9.6333 H 0 0 0 0 0 0 7.0942 1.5245 7.8294 H 0 0 0 0 0 0 0.6778 6.1490 0.5115 H 0 0 0 0 0 0 0.1675 6.9615 -0.9517 H 0 0 0 0 0 0 -2.1344 5.8527 0.3508 H 0 0 0 0 0 0 0.2062 8.5483 0.9919 H 0 0 0 0 0 0 -0.0432 10.0529 2.9272 H 0 0 0 0 0 0 -1.9519 9.7506 4.5046 H 0 0 0 0 0 0 -3.5877 7.9317 4.1264 H 0 0 0 0 0 0 -4.5755 5.9705 3.0771 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 7 49 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 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 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 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 M CHG 1 68 -1 M END > ZINC03932492 > 9.66164 > 8.12382e-05 > 1 $$$$ ZINC03932492 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -3.5173 -0.3266 -0.2192 C 0 0 0 0 0 0 -2.1397 0.2482 -0.5665 C 0 0 0 0 0 0 -2.0683 1.7642 -0.3321 C 0 0 0 0 0 0 -0.6930 2.3547 -0.6764 C 0 0 0 0 0 0 -0.6073 3.8286 -0.4115 C 0 0 0 0 0 0 -0.7938 6.0161 -0.7377 C 0 0 0 0 0 0 -0.4776 5.8221 0.5825 C 0 0 0 0 0 0 -0.3235 4.4603 0.7428 N 0 0 0 0 0 0 -0.0456 3.7553 2.0072 C 0 0 0 0 0 0 1.4170 3.8678 2.4089 C 0 0 0 0 0 0 2.4295 3.3167 1.5948 C 0 0 0 0 0 0 3.7823 3.4288 1.9715 C 0 0 0 0 0 0 4.1380 4.0844 3.1730 C 0 0 0 0 0 0 3.1223 4.6415 3.9793 C 0 0 0 0 0 0 1.7697 4.5267 3.6051 C 0 0 0 0 0 0 5.5764 4.2233 3.5810 C 0 0 0 0 0 0 5.9704 5.1678 4.2613 O 0 0 0 0 0 0 6.3713 3.1277 3.2757 N 0 0 0 0 0 0 7.9534 2.8758 3.8700 S 0 0 0 0 0 0 8.3042 1.4934 3.5137 O 0 0 0 0 0 0 8.7918 3.9859 3.3919 O 0 0 0 0 0 0 7.7804 2.9751 5.6614 C 0 0 0 0 0 0 8.5600 3.9309 6.3462 C 0 0 0 0 0 0 8.4592 4.0577 7.7456 C 0 0 0 0 0 0 7.5757 3.2284 8.4626 C 0 0 0 0 0 0 6.7921 2.2767 7.7806 C 0 0 0 0 0 0 6.8855 2.1436 6.3798 C 0 0 0 0 0 0 5.8812 0.9700 5.6005 Cl 0 0 0 0 0 0 -0.5017 6.7923 1.7206 C 0 0 0 0 0 0 -1.8256 6.8532 2.3262 N 0 0 0 0 0 0 -2.8563 7.4253 1.6697 C 0 0 0 0 0 0 -2.9983 8.8260 1.7581 C 0 0 0 0 0 0 -4.0196 9.4887 1.0526 C 0 0 0 0 0 0 -4.9008 8.7547 0.2387 C 0 0 0 0 0 0 -4.7602 7.3574 0.1366 C 0 0 0 0 0 0 -3.7545 6.6710 0.8518 C 0 0 0 0 0 0 -3.6336 5.1782 0.6534 C 0 0 0 0 0 0 -3.1271 4.4816 1.5651 O 0 0 0 0 0 0 -4.2999 0.1322 -0.8250 H 0 0 0 0 0 0 -3.5501 -1.4025 -0.3922 H 0 0 0 0 0 0 -3.7658 -0.1499 0.8281 H 0 0 0 0 0 0 -1.9113 0.0240 -1.6092 H 0 0 0 0 0 0 -1.3810 -0.2550 0.0342 H 0 0 0 0 0 0 -2.8385 2.2637 -0.9231 H 0 0 0 0 0 0 -2.3156 1.9845 0.7081 H 0 0 0 0 0 0 0.1012 1.8650 -0.1141 H 0 0 0 0 0 0 -0.4701 2.2068 -1.7333 H 0 0 0 0 0 0 -1.0860 6.9197 -1.2538 H 0 0 0 0 0 0 -0.6948 4.1810 2.7736 H 0 0 0 0 0 0 -0.3363 2.7090 1.9307 H 0 0 0 0 0 0 2.1784 2.8085 0.6757 H 0 0 0 0 0 0 4.5450 3.0166 1.3255 H 0 0 0 0 0 0 3.3818 5.1576 4.8941 H 0 0 0 0 0 0 1.0054 4.9526 4.2414 H 0 0 0 0 0 0 5.9376 2.2458 3.0219 H 0 0 0 0 0 0 9.2328 4.5693 5.7916 H 0 0 0 0 0 0 9.0579 4.7923 8.2661 H 0 0 0 0 0 0 7.4961 3.3244 9.5365 H 0 0 0 0 0 0 6.1122 1.6453 8.3342 H 0 0 0 0 0 0 0.2350 6.5142 2.4728 H 0 0 0 0 0 0 -0.2202 7.7814 1.3570 H 0 0 0 0 0 0 -2.1661 5.8909 2.4609 H 0 0 0 0 0 0 -2.3231 9.3983 2.3772 H 0 0 0 0 0 0 -4.1251 10.5602 1.1359 H 0 0 0 0 0 0 -5.6846 9.2585 -0.3082 H 0 0 0 0 0 0 -5.4293 6.7901 -0.4953 H 0 0 0 0 0 0 -3.8417 4.7110 -0.4899 O 0 5 0 0 0 0 -0.9252 4.7762 -1.2978 N 0 3 0 0 0 0 -1.4499 4.5900 -2.1441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 8 1 0 0 0 5 68 2 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 6 68 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 9 49 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03932492 > -28.0499 > 9.96985e-05 > 1 $$$$ ZINC03932493 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -7.6648 3.5729 1.1400 C 0 0 0 0 0 0 -7.6720 4.0560 2.5947 C 0 0 0 0 0 0 -8.3765 3.0668 3.5352 C 0 0 0 0 0 0 -8.3838 3.5362 4.9978 C 0 0 0 0 0 0 -9.0605 2.5567 5.9045 C 0 0 0 0 0 0 -10.3508 2.6393 6.2127 N 0 0 0 0 0 0 -10.5911 1.5264 7.0107 C 0 0 0 0 0 0 -9.4282 0.8124 7.1729 C 0 0 0 0 0 0 -8.4411 1.4918 6.4555 N 0 0 0 0 0 0 -7.0368 1.1065 6.3301 C 0 0 0 0 0 0 -6.2749 1.2989 7.6330 C 0 0 0 0 0 0 -5.6146 0.2032 8.2258 C 0 0 0 0 0 0 -4.9158 0.3670 9.4373 C 0 0 0 0 0 0 -4.8760 1.6261 10.0744 C 0 0 0 0 0 0 -5.5227 2.7282 9.4661 C 0 0 0 0 0 0 -6.2212 2.5636 8.2541 C 0 0 0 0 0 0 -4.1217 1.7900 11.3611 C 0 0 0 0 0 0 -3.1276 1.1180 11.6278 O 0 0 0 0 0 0 -4.6881 2.6970 12.2486 N 0 0 0 0 0 0 -4.3403 2.7889 13.9185 S 0 0 0 0 0 0 -4.7593 1.5151 14.5224 O 0 0 0 0 0 0 -4.9393 4.0460 14.3925 O 0 0 0 0 0 0 -2.5377 2.9196 13.9923 C 0 0 0 0 0 0 -1.8242 1.8261 14.5270 C 0 0 0 0 0 0 -0.4190 1.8622 14.6044 C 0 0 0 0 0 0 0.2780 2.9962 14.1486 C 0 0 0 0 0 0 -0.4277 4.0917 13.6149 C 0 0 0 0 0 0 -1.8378 4.0666 13.5292 C 0 0 0 0 0 0 -2.5535 5.2745 12.9474 C 0 0 0 0 0 0 -9.1858 -0.4381 7.9552 C 0 0 0 0 0 0 -8.7755 -1.5467 7.1134 N 0 0 0 0 0 0 -8.0201 -2.6047 7.4678 C 0 0 0 0 0 0 -8.0766 -3.0647 8.8042 C 0 0 0 0 0 0 -7.2947 -4.1537 9.2280 C 0 0 0 0 0 0 -6.4430 -4.7977 8.3159 C 0 0 0 0 0 0 -6.3775 -4.3470 6.9844 C 0 0 0 0 0 0 -7.1524 -3.2522 6.5317 C 0 0 0 0 0 0 -6.9938 -2.8211 5.0826 C 0 0 0 0 0 0 -7.6666 -1.8588 4.6402 O 0 0 0 0 0 0 -8.6795 3.4424 0.7626 H 0 0 0 0 0 0 -7.1566 4.2872 0.4921 H 0 0 0 0 0 0 -7.1505 2.6152 1.0471 H 0 0 0 0 0 0 -8.1631 5.0282 2.6501 H 0 0 0 0 0 0 -6.6441 4.2070 2.9271 H 0 0 0 0 0 0 -7.8910 2.0911 3.4710 H 0 0 0 0 0 0 -9.4056 2.9118 3.2071 H 0 0 0 0 0 0 -8.9137 4.4860 5.0726 H 0 0 0 0 0 0 -7.3726 3.7293 5.3536 H 0 0 0 0 0 0 -11.5753 1.3241 7.4069 H 0 0 0 0 0 0 -6.5501 1.6681 5.5356 H 0 0 0 0 0 0 -6.9831 0.0683 6.0154 H 0 0 0 0 0 0 -5.6526 -0.7702 7.7524 H 0 0 0 0 0 0 -4.4149 -0.4833 9.8793 H 0 0 0 0 0 0 -5.4849 3.7092 9.9159 H 0 0 0 0 0 0 -6.7233 3.4064 7.8018 H 0 0 0 0 0 0 -5.6168 3.0563 12.0566 H 0 0 0 0 0 0 -2.3603 0.9514 14.8651 H 0 0 0 0 0 0 0.1207 1.0171 15.0065 H 0 0 0 0 0 0 1.3569 3.0238 14.2039 H 0 0 0 0 0 0 0.1244 4.9534 13.2680 H 0 0 0 0 0 0 -3.1315 5.7837 13.7191 H 0 0 0 0 0 0 -1.8464 5.9946 12.5354 H 0 0 0 0 0 0 -3.2276 4.9836 12.1428 H 0 0 0 0 0 0 -8.4257 -0.2528 8.7147 H 0 0 0 0 0 0 -10.0953 -0.7238 8.4839 H 0 0 0 0 0 0 -8.6214 -1.3509 6.1099 H 0 0 0 0 0 0 -8.7305 -2.5873 9.5170 H 0 0 0 0 0 0 -7.3518 -4.4938 10.2505 H 0 0 0 0 0 0 -5.8381 -5.6353 8.6292 H 0 0 0 0 0 0 -5.7175 -4.8432 6.2871 H 0 0 0 0 0 0 -6.1679 -3.4251 4.3605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 7 49 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 10 50 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 16 55 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 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 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 66 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 M CHG 1 71 -1 M END > ZINC03932493 > 10.7451 > 0.00010588 > 1 $$$$ ZINC03932493 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -7.3022 3.2721 1.9142 C 0 0 0 0 0 0 -7.7703 3.5542 3.3461 C 0 0 0 0 0 0 -7.9941 2.2634 4.1475 C 0 0 0 0 0 0 -8.4639 2.5303 5.5850 C 0 0 0 0 0 0 -8.6451 1.2736 6.3839 C 0 0 0 0 0 0 -9.6077 -0.5512 7.2024 C 0 0 0 0 0 0 -8.2836 -0.5900 7.5567 C 0 0 0 0 0 0 -7.7241 0.5759 7.0749 N 0 0 0 0 0 0 -6.3023 0.9588 7.1483 C 0 0 0 0 0 0 -5.9256 1.4795 8.5269 C 0 0 0 0 0 0 -4.9974 0.7708 9.3178 C 0 0 0 0 0 0 -4.6521 1.2412 10.5993 C 0 0 0 0 0 0 -5.2140 2.4357 11.0983 C 0 0 0 0 0 0 -6.1470 3.1430 10.3053 C 0 0 0 0 0 0 -6.4970 2.6697 9.0254 C 0 0 0 0 0 0 -4.8440 2.9185 12.4709 C 0 0 0 0 0 0 -4.5512 2.1395 13.3743 O 0 0 0 0 0 0 -4.7309 4.2976 12.5830 N 0 0 0 0 0 0 -4.1150 5.1304 13.9394 S 0 0 0 0 0 0 -4.9615 4.7927 15.0934 O 0 0 0 0 0 0 -3.9811 6.5326 13.5171 O 0 0 0 0 0 0 -2.4673 4.4177 14.1537 C 0 0 0 0 0 0 -2.2683 3.5701 15.2635 C 0 0 0 0 0 0 -1.0160 2.9658 15.4830 C 0 0 0 0 0 0 0.0440 3.2092 14.5908 C 0 0 0 0 0 0 -0.1474 4.0536 13.4803 C 0 0 0 0 0 0 -1.4002 4.6641 13.2471 C 0 0 0 0 0 0 -1.5495 5.5718 12.0373 C 0 0 0 0 0 0 -7.4851 -1.7148 8.1349 C 0 0 0 0 0 0 -6.9461 -2.5669 7.0829 N 0 0 0 0 0 0 -7.7595 -3.3663 6.3619 C 0 0 0 0 0 0 -8.0932 -4.6263 6.9014 C 0 0 0 0 0 0 -8.9803 -5.4835 6.2245 C 0 0 0 0 0 0 -9.5540 -5.0796 5.0057 C 0 0 0 0 0 0 -9.2344 -3.8195 4.4648 C 0 0 0 0 0 0 -8.3312 -2.9527 5.1183 C 0 0 0 0 0 0 -8.0754 -1.5967 4.5032 C 0 0 0 0 0 0 -6.9895 -1.0156 4.7395 O 0 0 0 0 0 0 -8.0357 2.6757 1.3700 H 0 0 0 0 0 0 -7.1493 4.1984 1.3601 H 0 0 0 0 0 0 -6.3608 2.7211 1.9083 H 0 0 0 0 0 0 -8.6938 4.1335 3.3126 H 0 0 0 0 0 0 -7.0290 4.1773 3.8479 H 0 0 0 0 0 0 -7.0723 1.6787 4.1622 H 0 0 0 0 0 0 -8.7253 1.6354 3.6349 H 0 0 0 0 0 0 -9.4239 3.0470 5.5811 H 0 0 0 0 0 0 -7.7623 3.1704 6.1184 H 0 0 0 0 0 0 -10.3737 -1.3069 7.3039 H 0 0 0 0 0 0 -6.0699 1.7013 6.3869 H 0 0 0 0 0 0 -5.7085 0.0817 6.8872 H 0 0 0 0 0 0 -4.5479 -0.1419 8.9495 H 0 0 0 0 0 0 -3.9479 0.6837 11.2028 H 0 0 0 0 0 0 -6.6108 4.0452 10.6792 H 0 0 0 0 0 0 -7.2103 3.2252 8.4349 H 0 0 0 0 0 0 -4.7419 4.8868 11.7587 H 0 0 0 0 0 0 -3.0867 3.3757 15.9418 H 0 0 0 0 0 0 -0.8723 2.3148 16.3335 H 0 0 0 0 0 0 1.0066 2.7468 14.7585 H 0 0 0 0 0 0 0.6802 4.2304 12.8080 H 0 0 0 0 0 0 -1.6595 6.6099 12.3529 H 0 0 0 0 0 0 -0.6740 5.5165 11.3898 H 0 0 0 0 0 0 -2.4156 5.2953 11.4381 H 0 0 0 0 0 0 -6.6730 -1.3284 8.7487 H 0 0 0 0 0 0 -8.1215 -2.3066 8.7942 H 0 0 0 0 0 0 -6.5372 -1.9654 6.3542 H 0 0 0 0 0 0 -7.6609 -4.9427 7.8393 H 0 0 0 0 0 0 -9.2206 -6.4500 6.6419 H 0 0 0 0 0 0 -10.2386 -5.7321 4.4833 H 0 0 0 0 0 0 -9.6804 -3.5008 3.5329 H 0 0 0 0 0 0 -9.0318 -1.0015 3.9557 O 0 5 0 0 0 0 -9.7780 0.5679 6.4363 N 0 3 0 0 0 0 -10.5419 0.6962 5.7834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 8 1 0 0 0 5 71 2 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 6 71 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 9 49 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 2 70 -1 71 1 M END > ZINC03932493 > -26.5053 > 7.41298e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 76 82 0 0 1 0 999 V2000 -9.0012 -0.2861 0.5437 C 0 0 0 0 0 0 -8.2888 0.0736 -0.7667 C 0 0 0 0 0 0 -8.9367 -0.5810 -1.9963 C 0 0 0 0 0 0 -8.2367 -0.2230 -3.2734 C 0 0 0 0 0 0 -8.6875 0.7581 -4.0468 N 0 0 0 0 0 0 -7.7590 0.8064 -5.0641 C 0 0 0 0 0 0 -7.6909 1.6466 -6.1972 C 0 0 0 0 0 0 -6.6184 1.5201 -7.1074 C 0 0 0 0 0 0 -5.5970 0.5628 -6.9152 C 0 0 0 0 0 0 -5.6727 -0.2974 -5.7971 C 0 0 0 0 0 0 -6.7402 -0.1725 -4.8784 C 0 0 0 0 0 0 -7.1028 -0.8396 -3.6986 N 0 0 0 0 0 0 -6.3902 -1.9475 -3.0642 C 0 0 0 0 0 0 -6.1839 -3.0558 -4.0794 C 0 0 0 0 0 0 -4.8687 -3.4235 -4.4414 C 0 0 0 0 0 0 -4.6258 -4.2131 -5.5805 C 0 0 0 0 0 0 -5.7378 -4.5985 -6.3236 C 0 0 0 0 0 0 -7.0568 -4.3347 -5.8987 C 0 0 0 0 0 0 -7.3108 -3.5874 -4.7528 C 0 0 0 0 0 0 -7.1629 -5.3407 -7.8980 C 0 0 0 0 0 0 -5.8552 -5.1658 -7.5897 N 0 0 0 0 0 0 -4.6433 -5.2321 -8.4211 C 0 0 0 0 0 0 -4.1569 -3.8075 -8.7002 C 0 0 0 0 0 0 -2.9622 -3.5470 -8.4817 O 0 0 0 0 0 0 -7.7193 -5.8201 -9.1707 C 0 0 0 0 0 0 -8.5997 -6.9238 -9.1994 C 0 0 0 0 0 0 -9.1494 -7.3725 -10.4168 C 0 0 0 0 0 0 -8.8256 -6.7160 -11.6191 C 0 0 0 0 0 0 -7.9521 -5.6126 -11.6019 C 0 0 0 0 0 0 -7.4048 -5.1684 -10.3826 C 0 0 0 0 0 0 -4.4490 0.5124 -7.8410 C 0 0 0 0 0 0 -2.8881 -0.2219 -9.2702 C 0 0 0 0 0 0 -2.0846 -0.9720 -10.1210 C 0 0 0 0 0 0 -0.9931 -0.3108 -10.7220 C 0 0 0 0 0 0 -0.7391 1.0560 -10.4727 C 0 0 0 0 0 0 -1.5620 1.8110 -9.6054 C 0 0 0 0 0 0 -2.6311 1.1421 -9.0123 C 0 0 0 0 0 0 -3.6166 1.5586 -8.1136 N 0 0 0 0 0 0 -3.5940 2.9451 -7.6274 C 0 0 0 0 0 0 -8.7662 2.6933 -6.4189 C 0 0 0 0 0 0 -8.5216 0.2014 1.3934 H 0 0 0 0 0 0 -10.0436 0.0351 0.5283 H 0 0 0 0 0 0 -8.9842 -1.3608 0.7269 H 0 0 0 0 0 0 -7.2409 -0.2192 -0.6982 H 0 0 0 0 0 0 -8.2949 1.1576 -0.8938 H 0 0 0 0 0 0 -9.9723 -0.2448 -2.0724 H 0 0 0 0 0 0 -8.9921 -1.6632 -1.8877 H 0 0 0 0 0 0 -6.5594 2.1792 -7.9631 H 0 0 0 0 0 0 -4.8912 -1.0250 -5.6553 H 0 0 0 0 0 0 -6.9352 -2.3362 -2.2055 H 0 0 0 0 0 0 -5.4372 -1.5704 -2.6900 H 0 0 0 0 0 0 -4.0187 -3.0167 -3.9076 H 0 0 0 0 0 0 -3.6205 -4.4007 -5.9425 H 0 0 0 0 0 0 -8.3119 -3.2981 -4.4688 H 0 0 0 0 0 0 -4.8682 -5.7379 -9.3595 H 0 0 0 0 0 0 -3.8807 -5.8156 -7.9043 H 0 0 0 0 0 0 -8.8470 -7.4433 -8.2851 H 0 0 0 0 0 0 -9.8155 -8.2239 -10.4322 H 0 0 0 0 0 0 -9.2434 -7.0605 -12.5549 H 0 0 0 0 0 0 -7.6994 -5.1073 -12.5235 H 0 0 0 0 0 0 -6.7354 -4.3178 -10.3732 H 0 0 0 0 0 0 -2.2809 -2.0261 -10.2827 H 0 0 0 0 0 0 -0.3405 -0.8722 -11.3798 H 0 0 0 0 0 0 0.1080 1.5307 -10.9526 H 0 0 0 0 0 0 -1.3681 2.8550 -9.4098 H 0 0 0 0 0 0 -4.2992 3.0625 -6.8040 H 0 0 0 0 0 0 -2.5960 3.1930 -7.2639 H 0 0 0 0 0 0 -3.8739 3.6186 -8.4384 H 0 0 0 0 0 0 -9.7520 2.2267 -6.4179 H 0 0 0 0 0 0 -8.7432 3.4301 -5.6153 H 0 0 0 0 0 0 -8.6372 3.2152 -7.3672 H 0 0 0 0 0 0 -5.0186 -2.9153 -8.8804 O 0 5 0 0 0 0 -7.9108 -4.8800 -6.8626 N 0 3 0 0 0 0 -8.9184 -4.8472 -6.9018 H 0 0 0 0 0 0 -4.0188 -0.5668 -8.5384 N 0 3 0 0 0 0 -4.4627 -1.5154 -8.5736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 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 40 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 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 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 73 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 73 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 72 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 38 1 0 0 0 31 75 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 32 75 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 M CHG 3 72 -1 73 1 75 1 M END > ZINC03932812 > -64.7772 > 5.18944e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 76 82 0 0 1 0 999 V2000 -6.5633 -1.1385 1.6621 C 0 0 0 0 0 0 -6.3641 -0.7091 0.2028 C 0 0 0 0 0 0 -7.6697 -0.7403 -0.6070 C 0 0 0 0 0 0 -7.4496 -0.3088 -2.0244 C 0 0 0 0 0 0 -7.3057 1.0084 -3.8479 C 0 0 0 0 0 0 -7.3305 2.0887 -4.7264 C 0 0 0 0 0 0 -6.9043 1.8412 -6.0485 C 0 0 0 0 0 0 -6.5059 0.5590 -6.4852 C 0 0 0 0 0 0 -6.4863 -0.5151 -5.5619 C 0 0 0 0 0 0 -6.8687 -0.2807 -4.2321 C 0 0 0 0 0 0 -6.9429 -1.0597 -3.0461 N 0 0 0 0 0 0 -6.4389 -2.4554 -2.9366 C 0 0 0 0 0 0 -6.5154 -3.2593 -4.2093 C 0 0 0 0 0 0 -7.7669 -3.4643 -4.8270 C 0 0 0 0 0 0 -7.8165 -3.9674 -6.1383 C 0 0 0 0 0 0 -6.6158 -4.2763 -6.8031 C 0 0 0 0 0 0 -5.3621 -4.2029 -6.1485 C 0 0 0 0 0 0 -5.3244 -3.6902 -4.8358 C 0 0 0 0 0 0 -4.3307 -4.5226 -7.0002 N 0 0 0 0 0 0 -4.9553 -4.7543 -8.1625 C 0 0 0 0 0 0 -6.2961 -4.5358 -8.1257 N 0 0 0 0 0 0 -7.2329 -4.3606 -9.2292 C 0 0 0 0 0 0 -7.3594 -2.8668 -9.5328 C 0 0 0 0 0 0 -7.1497 -2.4906 -10.7021 O 0 0 0 0 0 0 -4.1753 -5.1252 -9.3465 C 0 0 0 0 0 0 -2.9285 -4.5052 -9.5873 C 0 0 0 0 0 0 -2.1606 -4.8519 -10.7168 C 0 0 0 0 0 0 -2.6313 -5.8316 -11.6115 C 0 0 0 0 0 0 -3.8613 -6.4720 -11.3679 C 0 0 0 0 0 0 -4.6249 -6.1260 -10.2356 C 0 0 0 0 0 0 -6.0934 0.3535 -7.8936 C 0 0 0 0 0 0 -5.0071 -0.4541 -9.6827 C 0 0 0 0 0 0 -4.1843 -1.1616 -10.5557 C 0 0 0 0 0 0 -4.4488 -1.0110 -11.9336 C 0 0 0 0 0 0 -5.4556 -0.1380 -12.3973 C 0 0 0 0 0 0 -6.2395 0.6242 -11.5038 C 0 0 0 0 0 0 -6.0125 0.4274 -10.1431 C 0 0 0 0 0 0 -6.6316 0.9512 -8.9990 N 0 0 0 0 0 0 -7.7799 1.8530 -9.1859 C 0 0 0 0 0 0 -7.7904 3.4670 -4.2859 C 0 0 0 0 0 0 -5.6200 -1.1088 2.2093 H 0 0 0 0 0 0 -7.2638 -0.4833 2.1813 H 0 0 0 0 0 0 -6.9470 -2.1575 1.7287 H 0 0 0 0 0 0 -5.6259 -1.3644 -0.2614 H 0 0 0 0 0 0 -5.9385 0.2950 0.1810 H 0 0 0 0 0 0 -8.4111 -0.0878 -0.1443 H 0 0 0 0 0 0 -8.1028 -1.7411 -0.5955 H 0 0 0 0 0 0 -6.8928 2.6498 -6.7676 H 0 0 0 0 0 0 -6.2545 -1.4980 -5.9396 H 0 0 0 0 0 0 -7.0186 -2.9802 -2.1765 H 0 0 0 0 0 0 -5.4114 -2.4087 -2.5724 H 0 0 0 0 0 0 -8.6807 -3.1448 -4.3440 H 0 0 0 0 0 0 -8.7486 -4.0109 -6.6832 H 0 0 0 0 0 0 -4.3625 -3.5666 -4.3625 H 0 0 0 0 0 0 -8.2078 -4.7592 -8.9514 H 0 0 0 0 0 0 -6.9084 -4.8854 -10.1232 H 0 0 0 0 0 0 -2.5550 -3.7720 -8.8885 H 0 0 0 0 0 0 -1.2046 -4.3795 -10.8904 H 0 0 0 0 0 0 -2.0430 -6.1058 -12.4758 H 0 0 0 0 0 0 -4.2172 -7.2359 -12.0446 H 0 0 0 0 0 0 -5.5563 -6.6391 -10.0456 H 0 0 0 0 0 0 -3.4483 -1.8712 -10.2148 H 0 0 0 0 0 0 -3.9023 -1.6144 -12.6469 H 0 0 0 0 0 0 -5.6609 -0.0868 -13.4583 H 0 0 0 0 0 0 -7.0392 1.2493 -11.8650 H 0 0 0 0 0 0 -8.4206 1.8338 -8.3053 H 0 0 0 0 0 0 -7.4260 2.8666 -9.3769 H 0 0 0 0 0 0 -8.3884 1.5086 -10.0236 H 0 0 0 0 0 0 -8.8242 3.4333 -3.9391 H 0 0 0 0 0 0 -7.1655 3.8403 -3.4734 H 0 0 0 0 0 0 -7.7386 4.1871 -5.1038 H 0 0 0 0 0 0 -7.5142 -2.0874 -8.5619 O 0 5 0 0 0 0 -7.6638 0.9428 -2.5049 N 0 3 0 0 0 0 -8.0246 1.7013 -1.9426 H 0 0 0 0 0 0 -5.0727 -0.4551 -8.2899 N 0 3 0 0 0 0 -4.5882 -1.0969 -7.6843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 11 1 0 0 0 4 73 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 73 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 50 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 52 1 0 0 0 15 16 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 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 72 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 38 1 0 0 0 31 75 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 32 75 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 M CHG 3 72 -1 73 1 75 1 M END > ZINC03932812 > -38.3 > 5.22426e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 75 81 0 0 1 0 999 V2000 -9.3061 -1.0795 0.7475 C 0 0 0 0 0 0 -8.3295 -0.8275 -0.4087 C 0 0 0 0 0 0 -8.8793 0.1589 -1.4509 C 0 0 0 0 0 0 -7.9214 0.3877 -2.5808 C 0 0 0 0 0 0 -7.0002 1.3448 -2.5141 N 0 0 0 0 0 0 -6.3341 1.2054 -3.7136 C 0 0 0 0 0 0 -5.2466 1.9427 -4.2357 C 0 0 0 0 0 0 -4.7287 1.6297 -5.5120 C 0 0 0 0 0 0 -5.2772 0.5877 -6.2928 C 0 0 0 0 0 0 -6.3583 -0.1536 -5.7736 C 0 0 0 0 0 0 -6.8817 0.1473 -4.4957 C 0 0 0 0 0 0 -7.9065 -0.3839 -3.6973 N 0 0 0 0 0 0 -8.7984 -1.5077 -3.9956 C 0 0 0 0 0 0 -8.0897 -2.5873 -4.7870 C 0 0 0 0 0 0 -6.8816 -3.1256 -4.2904 C 0 0 0 0 0 0 -6.0882 -3.9428 -5.1133 C 0 0 0 0 0 0 -6.5253 -4.2327 -6.4170 C 0 0 0 0 0 0 -7.7819 -3.7863 -6.8997 C 0 0 0 0 0 0 -8.5642 -2.9599 -6.0652 C 0 0 0 0 0 0 -7.9976 -4.2066 -8.1936 N 0 0 0 0 0 0 -6.8577 -4.8380 -8.4997 C 0 0 0 0 0 0 -5.9431 -4.8757 -7.4965 N 0 0 0 0 0 0 -4.5778 -5.3811 -7.5164 C 0 0 0 0 0 0 -3.5950 -4.2400 -7.7758 C 0 0 0 0 0 0 -2.7561 -4.3964 -8.6825 O 0 0 0 0 0 0 -6.6848 -5.4219 -9.8304 C 0 0 0 0 0 0 -7.6777 -6.2868 -10.3391 C 0 0 0 0 0 0 -7.5379 -6.8629 -11.6175 C 0 0 0 0 0 0 -6.4020 -6.5743 -12.3982 C 0 0 0 0 0 0 -5.4116 -5.7045 -11.9022 C 0 0 0 0 0 0 -5.5567 -5.1257 -10.6260 C 0 0 0 0 0 0 -4.7541 0.3250 -7.6445 C 0 0 0 0 0 0 -3.8111 -0.6572 -9.4224 C 0 0 0 0 0 0 -3.1843 -1.5198 -10.3138 C 0 0 0 0 0 0 -2.9355 -1.0366 -11.6139 C 0 0 0 0 0 0 -3.3064 0.2727 -11.9898 C 0 0 0 0 0 0 -3.9354 1.1487 -11.0757 C 0 0 0 0 0 0 -4.1743 0.6553 -9.7944 C 0 0 0 0 0 0 -4.7554 1.2321 -8.6643 N 0 0 0 0 0 0 -5.2505 2.6127 -8.7420 C 0 0 0 0 0 0 -4.6450 3.0682 -3.4171 C 0 0 0 0 0 0 -8.8811 -1.7785 1.4687 H 0 0 0 0 0 0 -9.5358 -0.1554 1.2791 H 0 0 0 0 0 0 -10.2444 -1.5038 0.3890 H 0 0 0 0 0 0 -8.0883 -1.7755 -0.8909 H 0 0 0 0 0 0 -7.3892 -0.4410 -0.0124 H 0 0 0 0 0 0 -9.0738 1.1199 -0.9725 H 0 0 0 0 0 0 -9.8406 -0.1753 -1.8403 H 0 0 0 0 0 0 -3.9012 2.1982 -5.9126 H 0 0 0 0 0 0 -6.7734 -0.9577 -6.3597 H 0 0 0 0 0 0 -9.6645 -1.1281 -4.5387 H 0 0 0 0 0 0 -9.1612 -1.9598 -3.0731 H 0 0 0 0 0 0 -6.5123 -2.8344 -3.3160 H 0 0 0 0 0 0 -5.1121 -4.2770 -4.7944 H 0 0 0 0 0 0 -9.4878 -2.5655 -6.4576 H 0 0 0 0 0 0 -4.4741 -6.1573 -8.2742 H 0 0 0 0 0 0 -4.3468 -5.8384 -6.5551 H 0 0 0 0 0 0 -8.5489 -6.5045 -9.7380 H 0 0 0 0 0 0 -8.3011 -7.5272 -11.9956 H 0 0 0 0 0 0 -6.2897 -7.0207 -13.3756 H 0 0 0 0 0 0 -4.5357 -5.4838 -12.4941 H 0 0 0 0 0 0 -4.7943 -4.4577 -10.2553 H 0 0 0 0 0 0 -2.8917 -2.5188 -10.0159 H 0 0 0 0 0 0 -2.4480 -1.6939 -12.3236 H 0 0 0 0 0 0 -3.0996 0.6093 -12.9976 H 0 0 0 0 0 0 -4.2173 2.1523 -11.3541 H 0 0 0 0 0 0 -4.4067 3.2957 -8.8464 H 0 0 0 0 0 0 -5.9241 2.7144 -9.5937 H 0 0 0 0 0 0 -5.8015 2.8599 -7.8338 H 0 0 0 0 0 0 -5.3986 3.8311 -3.2191 H 0 0 0 0 0 0 -4.2943 2.6850 -2.4582 H 0 0 0 0 0 0 -3.8039 3.5377 -3.9270 H 0 0 0 0 0 0 -3.7663 -3.1558 -7.1680 O 0 5 0 0 0 0 -4.1980 -0.8262 -8.0976 N 0 3 0 0 0 0 -4.0568 -1.7213 -7.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 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 41 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 51 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 53 1 0 0 0 16 17 1 0 0 0 16 54 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 55 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 73 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 39 1 0 0 0 32 74 2 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 33 74 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 74 75 1 0 0 0 M CHG 2 73 -1 74 1 M END > ZINC03932812 > -71.5319 > 6.57391e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 76 82 0 0 1 0 999 V2000 -4.9838 -5.3083 -2.3930 C 0 0 0 0 0 0 -4.9427 -3.8877 -2.9712 C 0 0 0 0 0 0 -5.9135 -3.7012 -4.1478 C 0 0 0 0 0 0 -5.8898 -2.3057 -4.6934 C 0 0 0 0 0 0 -6.6770 -0.2868 -5.3074 C 0 0 0 0 0 0 -7.4758 0.8243 -5.5626 C 0 0 0 0 0 0 -6.8355 1.9485 -6.1260 C 0 0 0 0 0 0 -5.4560 1.9324 -6.4324 C 0 0 0 0 0 0 -4.6624 0.7930 -6.1627 C 0 0 0 0 0 0 -5.2969 -0.3144 -5.6034 C 0 0 0 0 0 0 -4.8621 -1.6190 -5.2998 N 0 0 0 0 0 0 -3.5849 -2.1215 -5.8778 C 0 0 0 0 0 0 -4.0174 -2.9404 -7.0895 C 0 0 0 0 0 0 -4.7236 -2.2494 -8.1021 C 0 0 0 0 0 0 -5.8448 -2.8374 -8.7090 C 0 0 0 0 0 0 -6.1778 -4.1064 -8.2566 C 0 0 0 0 0 0 -5.2778 -4.8991 -7.5173 C 0 0 0 0 0 0 -4.1135 -4.3497 -6.9774 C 0 0 0 0 0 0 -7.1964 -6.0339 -7.7222 C 0 0 0 0 0 0 -7.3926 -4.7796 -8.1986 N 0 0 0 0 0 0 -8.6172 -3.9704 -8.3588 C 0 0 0 0 0 0 -8.6732 -2.9258 -7.2284 C 0 0 0 0 0 0 -8.6364 -3.3335 -6.0435 O 0 0 0 0 0 0 -8.2162 -7.0555 -7.4472 C 0 0 0 0 0 0 -8.1075 -8.3436 -8.0158 C 0 0 0 0 0 0 -9.0690 -9.3354 -7.7378 C 0 0 0 0 0 0 -10.1488 -9.0478 -6.8822 C 0 0 0 0 0 0 -10.2655 -7.7688 -6.3069 C 0 0 0 0 0 0 -9.3020 -6.7808 -6.5879 C 0 0 0 0 0 0 -4.8020 3.0971 -7.0267 C 0 0 0 0 0 0 -3.5870 3.4434 -6.6009 N 0 0 0 0 0 0 -3.2972 4.5637 -7.3530 C 0 0 0 0 0 0 -2.1620 5.3995 -7.3489 C 0 0 0 0 0 0 -2.0850 6.5002 -8.2288 C 0 0 0 0 0 0 -3.1409 6.7740 -9.1233 C 0 0 0 0 0 0 -4.2830 5.9484 -9.1439 C 0 0 0 0 0 0 -4.3531 4.8551 -8.2609 C 0 0 0 0 0 0 -5.3024 3.8640 -8.0317 N 0 0 0 0 0 0 -6.5515 3.7113 -8.7627 C 0 0 0 0 0 0 -8.9647 0.8102 -5.2691 C 0 0 0 0 0 0 -4.2970 -5.4055 -1.5510 H 0 0 0 0 0 0 -5.9816 -5.5591 -2.0297 H 0 0 0 0 0 0 -4.7016 -6.0537 -3.1367 H 0 0 0 0 0 0 -3.9230 -3.6576 -3.2751 H 0 0 0 0 0 0 -5.1921 -3.1754 -2.1829 H 0 0 0 0 0 0 -6.9292 -3.9211 -3.8131 H 0 0 0 0 0 0 -5.7163 -4.4182 -4.9345 H 0 0 0 0 0 0 -7.4117 2.8405 -6.3291 H 0 0 0 0 0 0 -3.6054 0.8333 -6.3814 H 0 0 0 0 0 0 -3.0652 -2.7273 -5.1361 H 0 0 0 0 0 0 -2.9272 -1.2999 -6.1602 H 0 0 0 0 0 0 -4.6116 -1.1814 -8.2183 H 0 0 0 0 0 0 -6.5609 -2.2363 -9.2568 H 0 0 0 0 0 0 -3.5339 -4.8904 -6.2441 H 0 0 0 0 0 0 -9.4936 -4.6159 -8.3123 H 0 0 0 0 0 0 -8.6122 -3.4922 -9.3386 H 0 0 0 0 0 0 -7.2900 -8.5738 -8.6835 H 0 0 0 0 0 0 -8.9846 -10.3161 -8.1850 H 0 0 0 0 0 0 -10.8909 -9.8053 -6.6710 H 0 0 0 0 0 0 -11.0959 -7.5424 -5.6527 H 0 0 0 0 0 0 -9.3986 -5.7999 -6.1410 H 0 0 0 0 0 0 -1.3530 5.1940 -6.6646 H 0 0 0 0 0 0 -1.2119 7.1397 -8.2179 H 0 0 0 0 0 0 -3.0713 7.6218 -9.7936 H 0 0 0 0 0 0 -5.0913 6.1589 -9.8280 H 0 0 0 0 0 0 -7.3474 4.2624 -8.2610 H 0 0 0 0 0 0 -6.4419 4.1076 -9.7731 H 0 0 0 0 0 0 -6.8264 2.6593 -8.8466 H 0 0 0 0 0 0 -9.4686 0.0939 -5.9207 H 0 0 0 0 0 0 -9.1510 0.5144 -4.2362 H 0 0 0 0 0 0 -9.4193 1.7879 -5.4295 H 0 0 0 0 0 0 -8.4320 -1.7424 -7.5415 O 0 5 0 0 0 0 -6.9984 -1.5393 -4.8134 N 0 3 0 0 0 0 -7.9191 -1.9893 -4.9265 H 0 0 0 0 0 0 -5.8927 -6.1451 -7.3491 N 0 3 0 0 0 0 -5.5414 -6.9660 -6.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 11 1 0 0 0 4 73 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 73 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 50 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 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 75 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 75 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 72 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 38 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 73 74 1 0 0 0 75 76 1 0 0 0 M CHG 3 72 -1 73 1 75 1 M END > ZINC03932812 > -30.977 > 8.93193e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 75 81 0 0 1 0 999 V2000 -8.5096 -1.8743 -0.0898 C 0 0 0 0 0 0 -7.7994 -0.9737 -1.1090 C 0 0 0 0 0 0 -8.2130 -1.2725 -2.5577 C 0 0 0 0 0 0 -7.4998 -0.4019 -3.5474 C 0 0 0 0 0 0 -7.9750 0.7922 -3.8915 N 0 0 0 0 0 0 -7.0182 1.2630 -4.7672 C 0 0 0 0 0 0 -6.9439 2.4822 -5.4789 C 0 0 0 0 0 0 -5.8477 2.7349 -6.3352 C 0 0 0 0 0 0 -4.8228 1.7752 -6.5082 C 0 0 0 0 0 0 -4.8854 0.5587 -5.7963 C 0 0 0 0 0 0 -5.9703 0.3130 -4.9366 C 0 0 0 0 0 0 -6.3209 -0.7568 -4.1181 N 0 0 0 0 0 0 -5.5619 -1.9839 -3.9278 C 0 0 0 0 0 0 -6.1281 -3.1262 -4.7584 C 0 0 0 0 0 0 -6.3917 -4.3695 -4.1397 C 0 0 0 0 0 0 -6.9224 -5.4532 -4.8657 C 0 0 0 0 0 0 -7.1518 -5.2572 -6.2236 C 0 0 0 0 0 0 -6.8718 -4.0253 -6.8529 C 0 0 0 0 0 0 -6.3682 -2.9377 -6.1417 C 0 0 0 0 0 0 -7.6084 -5.4553 -8.4185 C 0 0 0 0 0 0 -7.6318 -6.0984 -7.2274 N 0 0 0 0 0 0 -7.9199 -7.5006 -6.8861 C 0 0 0 0 0 0 -6.6220 -8.2211 -6.5377 C 0 0 0 0 0 0 -5.7292 -8.1950 -7.4095 O 0 0 0 0 0 0 -7.9881 -5.9917 -9.7354 C 0 0 0 0 0 0 -8.9302 -5.3110 -10.5391 C 0 0 0 0 0 0 -9.2876 -5.8075 -11.8087 C 0 0 0 0 0 0 -8.7012 -6.9929 -12.2903 C 0 0 0 0 0 0 -7.7602 -7.6788 -11.5002 C 0 0 0 0 0 0 -7.4072 -7.1779 -10.2323 C 0 0 0 0 0 0 -3.6786 2.0202 -7.3896 C 0 0 0 0 0 0 -2.4591 1.6398 -7.0041 N 0 0 0 0 0 0 -1.6598 2.0324 -8.0556 C 0 0 0 0 0 0 -0.2654 1.9204 -8.2362 C 0 0 0 0 0 0 0.3422 2.3948 -9.4185 C 0 0 0 0 0 0 -0.4390 2.9850 -10.4344 C 0 0 0 0 0 0 -1.8344 3.1039 -10.2738 C 0 0 0 0 0 0 -2.4315 2.6293 -9.0901 C 0 0 0 0 0 0 -3.7413 2.5828 -8.6263 N 0 0 0 0 0 0 -4.9129 3.0399 -9.3555 C 0 0 0 0 0 0 -8.0369 3.5188 -5.3040 C 0 0 0 0 0 0 -8.1984 -1.6310 0.9268 H 0 0 0 0 0 0 -9.5921 -1.7508 -0.1401 H 0 0 0 0 0 0 -8.2838 -2.9272 -0.2613 H 0 0 0 0 0 0 -6.7206 -1.0886 -1.0011 H 0 0 0 0 0 0 -8.0178 0.0714 -0.8830 H 0 0 0 0 0 0 -9.2855 -1.1068 -2.6708 H 0 0 0 0 0 0 -8.0488 -2.3219 -2.7973 H 0 0 0 0 0 0 -5.7801 3.6811 -6.8521 H 0 0 0 0 0 0 -4.0782 -0.1507 -5.9039 H 0 0 0 0 0 0 -5.5539 -2.2347 -2.8662 H 0 0 0 0 0 0 -4.5216 -1.8132 -4.2086 H 0 0 0 0 0 0 -6.1716 -4.5218 -3.0908 H 0 0 0 0 0 0 -7.0818 -6.4264 -4.4115 H 0 0 0 0 0 0 -6.1494 -1.9941 -6.6172 H 0 0 0 0 0 0 -8.3931 -7.9942 -7.7340 H 0 0 0 0 0 0 -8.6208 -7.5326 -6.0516 H 0 0 0 0 0 0 -9.3981 -4.4087 -10.1748 H 0 0 0 0 0 0 -10.0163 -5.2852 -12.4119 H 0 0 0 0 0 0 -8.9748 -7.3807 -13.2614 H 0 0 0 0 0 0 -7.3071 -8.5923 -11.8591 H 0 0 0 0 0 0 -6.6814 -7.7113 -9.6320 H 0 0 0 0 0 0 0.3288 1.4685 -7.4571 H 0 0 0 0 0 0 1.4128 2.3054 -9.5463 H 0 0 0 0 0 0 0.0363 3.3462 -11.3372 H 0 0 0 0 0 0 -2.4363 3.5550 -11.0471 H 0 0 0 0 0 0 -5.1246 4.0784 -9.1004 H 0 0 0 0 0 0 -4.7357 2.9716 -10.4290 H 0 0 0 0 0 0 -5.7775 2.4207 -9.1154 H 0 0 0 0 0 0 -9.0140 3.0712 -5.4897 H 0 0 0 0 0 0 -8.0303 3.8988 -4.2819 H 0 0 0 0 0 0 -7.9112 4.3607 -5.9848 H 0 0 0 0 0 0 -6.4938 -8.5600 -5.3437 O 0 5 0 0 0 0 -7.1817 -4.1832 -8.2072 N 0 3 0 0 0 0 -7.0541 -3.5291 -8.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 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 41 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 51 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 53 1 0 0 0 16 17 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 18 74 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 74 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 73 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 39 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 74 75 1 0 0 0 M CHG 2 73 -1 74 1 M END > ZINC03932812 > -43.0177 > 0.000107878 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 75 81 0 0 1 0 999 V2000 -8.1996 -1.1883 1.4365 C 0 0 0 0 0 0 -7.8350 -0.3946 0.1752 C 0 0 0 0 0 0 -7.1201 -1.2608 -0.8779 C 0 0 0 0 0 0 -6.7429 -0.5052 -2.1171 C 0 0 0 0 0 0 -6.5529 1.1269 -3.6719 C 0 0 0 0 0 0 -6.6263 2.3138 -4.3997 C 0 0 0 0 0 0 -6.0427 2.3007 -5.6876 C 0 0 0 0 0 0 -5.4176 1.1459 -6.2078 C 0 0 0 0 0 0 -5.3234 -0.0344 -5.4400 C 0 0 0 0 0 0 -5.9135 -0.0240 -4.1780 C 0 0 0 0 0 0 -6.0630 -1.0041 -3.1865 N 0 0 0 0 0 0 -5.5438 -2.3641 -3.4237 C 0 0 0 0 0 0 -6.1172 -2.9600 -4.6961 C 0 0 0 0 0 0 -7.4793 -2.7649 -5.0210 C 0 0 0 0 0 0 -7.9778 -3.1974 -6.2621 C 0 0 0 0 0 0 -7.1223 -3.8653 -7.1554 C 0 0 0 0 0 0 -5.7703 -4.1343 -6.8217 C 0 0 0 0 0 0 -5.2730 -3.6570 -5.5885 C 0 0 0 0 0 0 -5.1201 -4.7843 -7.8447 N 0 0 0 0 0 0 -6.0872 -4.9454 -8.7586 C 0 0 0 0 0 0 -7.2665 -4.3520 -8.4453 N 0 0 0 0 0 0 -8.4693 -4.2237 -9.2599 C 0 0 0 0 0 0 -9.6528 -4.9435 -8.6297 C 0 0 0 0 0 0 -9.6062 -6.1900 -8.6048 O 0 0 0 0 0 0 -5.8109 -5.6603 -10.0030 C 0 0 0 0 0 0 -4.6709 -5.3293 -10.7669 C 0 0 0 0 0 0 -4.3942 -6.0147 -11.9671 C 0 0 0 0 0 0 -5.2562 -7.0385 -12.4070 C 0 0 0 0 0 0 -6.3900 -7.3795 -11.6440 C 0 0 0 0 0 0 -6.6632 -6.6953 -10.4435 C 0 0 0 0 0 0 -4.8483 1.2026 -7.5512 C 0 0 0 0 0 0 -4.0946 2.2465 -7.8968 N 0 0 0 0 0 0 -3.7267 1.9484 -9.1940 C 0 0 0 0 0 0 -2.9156 2.6614 -10.1010 C 0 0 0 0 0 0 -2.6789 2.1531 -11.3965 C 0 0 0 0 0 0 -3.2518 0.9278 -11.7982 C 0 0 0 0 0 0 -4.0662 0.2018 -10.9060 C 0 0 0 0 0 0 -4.2954 0.7152 -9.6166 C 0 0 0 0 0 0 -5.0292 0.2713 -8.5233 N 0 0 0 0 0 0 -5.8238 -0.9459 -8.4868 C 0 0 0 0 0 0 -7.3101 3.5512 -3.8484 C 0 0 0 0 0 0 -8.7062 -0.5547 2.1656 H 0 0 0 0 0 0 -8.8677 -2.0190 1.2045 H 0 0 0 0 0 0 -7.3125 -1.6003 1.9195 H 0 0 0 0 0 0 -7.1986 0.4442 0.4608 H 0 0 0 0 0 0 -8.7485 0.0258 -0.2479 H 0 0 0 0 0 0 -7.7588 -2.0976 -1.1663 H 0 0 0 0 0 0 -6.2159 -1.6945 -0.4485 H 0 0 0 0 0 0 -6.0617 3.1845 -6.3146 H 0 0 0 0 0 0 -4.8473 -0.9153 -5.8465 H 0 0 0 0 0 0 -5.8066 -3.0044 -2.5807 H 0 0 0 0 0 0 -4.4547 -2.3111 -3.4681 H 0 0 0 0 0 0 -8.1510 -2.2660 -4.3375 H 0 0 0 0 0 0 -9.0166 -3.0575 -6.5383 H 0 0 0 0 0 0 -4.2366 -3.8456 -5.3572 H 0 0 0 0 0 0 -8.3075 -4.6085 -10.2645 H 0 0 0 0 0 0 -8.7065 -3.1655 -9.3640 H 0 0 0 0 0 0 -4.0089 -4.5493 -10.4213 H 0 0 0 0 0 0 -3.5206 -5.7573 -12.5475 H 0 0 0 0 0 0 -5.0480 -7.5657 -13.3266 H 0 0 0 0 0 0 -7.0555 -8.1647 -11.9726 H 0 0 0 0 0 0 -7.5339 -6.9597 -9.8563 H 0 0 0 0 0 0 -2.4768 3.5983 -9.7951 H 0 0 0 0 0 0 -2.0552 2.7048 -12.0873 H 0 0 0 0 0 0 -3.0664 0.5452 -12.7939 H 0 0 0 0 0 0 -4.5089 -0.7365 -11.2078 H 0 0 0 0 0 0 -6.2693 -1.1330 -9.4649 H 0 0 0 0 0 0 -5.1836 -1.7907 -8.2350 H 0 0 0 0 0 0 -6.6346 -0.8692 -7.7619 H 0 0 0 0 0 0 -7.2283 4.3918 -4.5389 H 0 0 0 0 0 0 -8.3706 3.3591 -3.6805 H 0 0 0 0 0 0 -6.8579 3.8516 -2.9024 H 0 0 0 0 0 0 -10.5362 -4.2192 -8.1227 O 0 5 0 0 0 0 -7.0389 0.7940 -2.4072 N 0 3 0 0 0 0 -7.5635 1.3953 -1.7884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 11 1 0 0 0 4 74 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 74 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 51 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 53 1 0 0 0 15 16 1 0 0 0 15 54 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 55 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 73 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 39 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 41 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 74 75 1 0 0 0 M CHG 2 73 -1 74 1 M END > ZINC03932812 > -30.358 > 6.03145e-05 > 1 $$$$ ZINC03932812 3D Structure written by MMmdl. 77 83 0 0 1 0 999 V2000 -8.5736 -2.7167 0.9396 C 0 0 0 0 0 0 -8.2744 -1.9278 -0.3417 C 0 0 0 0 0 0 -6.7933 -1.9954 -0.7453 C 0 0 0 0 0 0 -6.5318 -1.2251 -2.0030 C 0 0 0 0 0 0 -5.9859 0.4715 -3.3857 C 0 0 0 0 0 0 -5.5772 1.6936 -3.9081 C 0 0 0 0 0 0 -5.6285 1.8273 -5.3101 C 0 0 0 0 0 0 -6.0546 0.7790 -6.1542 C 0 0 0 0 0 0 -6.4387 -0.4735 -5.6012 C 0 0 0 0 0 0 -6.4190 -0.6023 -4.2012 C 0 0 0 0 0 0 -6.7504 -1.6365 -3.2895 N 0 0 0 0 0 0 -7.3249 -2.9259 -3.7447 C 0 0 0 0 0 0 -6.4340 -3.7064 -4.6964 C 0 0 0 0 0 0 -5.0355 -3.4931 -4.6923 C 0 0 0 0 0 0 -4.2379 -3.9118 -5.7693 C 0 0 0 0 0 0 -4.9038 -4.5405 -6.8141 C 0 0 0 0 0 0 -6.2484 -4.9489 -6.7255 C 0 0 0 0 0 0 -7.0392 -4.5690 -5.6436 C 0 0 0 0 0 0 -5.5166 -5.4224 -8.7879 C 0 0 0 0 0 0 -4.5701 -4.6861 -8.1536 N 0 0 0 0 0 0 -3.6198 -3.6931 -8.6900 C 0 0 0 0 0 0 -4.2379 -2.2862 -8.5335 C 0 0 0 0 0 0 -5.4695 -2.1758 -8.3245 O 0 0 0 0 0 0 -5.5497 -5.7690 -10.2181 C 0 0 0 0 0 0 -4.3933 -6.2639 -10.8599 C 0 0 0 0 0 0 -4.4183 -6.6135 -12.2241 C 0 0 0 0 0 0 -5.6062 -6.4702 -12.9643 C 0 0 0 0 0 0 -6.7652 -5.9742 -12.3393 C 0 0 0 0 0 0 -6.7354 -5.6261 -10.9742 C 0 0 0 0 0 0 -6.1178 1.0752 -7.6003 C 0 0 0 0 0 0 -5.6082 1.1678 -9.7816 C 0 0 0 0 0 0 -5.0678 0.9671 -11.0465 C 0 0 0 0 0 0 -5.6265 1.7202 -12.1024 C 0 0 0 0 0 0 -6.6831 2.6301 -11.8739 C 0 0 0 0 0 0 -7.2266 2.8210 -10.5819 C 0 0 0 0 0 0 -6.6696 2.0694 -9.5487 C 0 0 0 0 0 0 -6.9481 1.9924 -8.1776 N 0 0 0 0 0 0 -8.0189 2.8354 -7.6278 C 0 0 0 0 0 0 -5.1137 2.8328 -3.0167 C 0 0 0 0 0 0 -9.6307 -2.6494 1.2012 H 0 0 0 0 0 0 -8.3329 -3.7745 0.8256 H 0 0 0 0 0 0 -8.0041 -2.3350 1.7883 H 0 0 0 0 0 0 -8.5716 -0.8882 -0.1960 H 0 0 0 0 0 0 -8.8991 -2.3134 -1.1484 H 0 0 0 0 0 0 -6.4804 -3.0314 -0.8815 H 0 0 0 0 0 0 -6.1713 -1.5967 0.0576 H 0 0 0 0 0 0 -5.3404 2.7653 -5.7713 H 0 0 0 0 0 0 -6.7218 -1.2747 -6.2770 H 0 0 0 0 0 0 -8.2816 -2.7041 -4.2215 H 0 0 0 0 0 0 -7.5445 -3.5501 -2.8780 H 0 0 0 0 0 0 -4.5725 -2.8930 -3.9216 H 0 0 0 0 0 0 -3.2022 -3.6139 -5.8631 H 0 0 0 0 0 0 -8.0974 -4.7857 -5.6149 H 0 0 0 0 0 0 -3.4413 -3.8904 -9.7464 H 0 0 0 0 0 0 -2.6665 -3.7704 -8.1672 H 0 0 0 0 0 0 -3.4762 -6.3788 -10.2993 H 0 0 0 0 0 0 -3.5264 -6.9930 -12.7036 H 0 0 0 0 0 0 -5.6263 -6.7390 -14.0117 H 0 0 0 0 0 0 -7.6750 -5.8594 -12.9120 H 0 0 0 0 0 0 -7.6301 -5.2317 -10.5167 H 0 0 0 0 0 0 -4.2582 0.2648 -11.2070 H 0 0 0 0 0 0 -5.2345 1.5962 -13.1061 H 0 0 0 0 0 0 -7.0845 3.1912 -12.7106 H 0 0 0 0 0 0 -8.0372 3.5161 -10.4149 H 0 0 0 0 0 0 -7.7409 3.8865 -7.7220 H 0 0 0 0 0 0 -8.9459 2.6510 -8.1736 H 0 0 0 0 0 0 -8.1820 2.5992 -6.5761 H 0 0 0 0 0 0 -5.9139 3.1479 -2.3453 H 0 0 0 0 0 0 -4.2580 2.5269 -2.4129 H 0 0 0 0 0 0 -4.8102 3.7024 -3.6016 H 0 0 0 0 0 0 -3.5091 -1.2801 -8.4558 O 0 5 0 0 0 0 -6.0660 0.0486 -2.0617 N 0 3 0 0 0 0 -5.8377 0.5991 -1.2424 H 0 0 0 0 0 0 -6.5375 -5.6313 -7.9130 N 0 3 0 0 0 0 -7.3920 -6.0941 -8.1846 H 0 0 0 0 0 0 -5.2869 0.6039 -8.5552 N 0 3 0 0 0 0 -4.6025 -0.1810 -8.4271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 11 1 0 0 0 4 72 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 72 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 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 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 74 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 74 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 71 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 30 37 1 0 0 0 30 76 2 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 31 76 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 72 73 1 0 0 0 74 75 1 0 0 0 76 77 1 0 0 0 M CHG 4 71 -1 72 1 74 1 76 1 M END > ZINC03932812 > 3.34294 > 6.73182e-05 > 1 $$$$ ZINC03933631 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.8285 -2.6511 0.7467 C 0 0 0 0 0 0 7.8853 -2.9549 -0.7654 C 0 0 0 0 0 0 7.9269 -1.6551 -1.5992 C 0 0 0 0 0 0 6.6094 -0.8780 -1.5729 C 0 0 0 0 0 0 6.6520 0.3539 -1.5958 O 0 0 0 0 0 0 5.4547 -1.5903 -1.5583 N 0 0 0 0 0 0 5.4636 -3.0307 -1.5498 C 0 0 0 0 0 0 6.6326 -3.7422 -1.1632 C 0 0 0 0 0 0 6.6091 -5.1562 -1.1201 C 0 0 0 0 0 0 5.4555 -5.8864 -1.4802 C 0 0 0 0 0 0 4.3074 -5.1726 -1.8903 C 0 0 0 0 0 0 4.3118 -3.7666 -1.9207 C 0 0 0 0 0 0 5.4919 -7.3808 -1.4095 C 0 0 0 0 0 0 6.5659 -7.9853 -1.3719 O 0 0 0 0 0 0 4.2039 -8.1006 -1.3547 C 0 0 0 0 0 0 4.1257 -9.4260 -1.5864 C 0 0 0 0 0 0 2.8976 -10.2401 -1.5599 C 0 0 0 0 0 0 1.6299 -9.6981 -1.2419 C 0 0 0 0 0 0 0.4820 -10.5155 -1.2415 C 0 0 0 0 0 0 0.5739 -11.8869 -1.5582 C 0 0 0 0 0 0 1.8378 -12.4285 -1.8736 C 0 0 0 0 0 0 2.9876 -11.6134 -1.8746 C 0 0 0 0 0 0 -0.6556 -12.7556 -1.5603 C 0 0 0 0 0 0 -0.5336 -13.9678 -1.8464 O 0 0 0 0 0 0 4.1764 -0.8570 -1.5625 C 0 0 0 0 0 0 3.7385 -0.4767 -2.9884 C 0 0 0 0 0 0 2.3978 0.2300 -2.9955 C 0 0 0 0 0 0 2.3336 1.6235 -2.7877 C 0 0 0 0 0 0 1.0881 2.2811 -2.7858 C 0 0 0 0 0 0 -0.0966 1.5474 -2.9906 C 0 0 0 0 0 0 -0.0353 0.1554 -3.1964 C 0 0 0 0 0 0 1.2098 -0.5030 -3.1985 C 0 0 0 0 0 0 9.1904 -3.7311 -1.0563 C 0 0 0 0 0 0 7.8181 -3.5720 1.3312 H 0 0 0 0 0 0 8.6909 -2.0673 1.0699 H 0 0 0 0 0 0 6.9330 -2.0919 1.0195 H 0 0 0 0 0 0 8.7356 -1.0051 -1.2638 H 0 0 0 0 0 0 8.1296 -1.8882 -2.6450 H 0 0 0 0 0 0 7.4804 -5.7077 -0.8006 H 0 0 0 0 0 0 3.4097 -5.6844 -2.2037 H 0 0 0 0 0 0 3.4086 -3.2747 -2.2478 H 0 0 0 0 0 0 3.3193 -7.5354 -1.1185 H 0 0 0 0 0 0 5.0350 -9.9651 -1.8157 H 0 0 0 0 0 0 1.5044 -8.6577 -0.9923 H 0 0 0 0 0 0 -0.4864 -10.1013 -0.9987 H 0 0 0 0 0 0 1.9093 -13.4794 -2.1160 H 0 0 0 0 0 0 3.9394 -12.0580 -2.1227 H 0 0 0 0 0 0 4.2559 0.0471 -0.9554 H 0 0 0 0 0 0 3.4009 -1.4372 -1.0632 H 0 0 0 0 0 0 3.6808 -1.3619 -3.6226 H 0 0 0 0 0 0 4.4816 0.1761 -3.4491 H 0 0 0 0 0 0 3.2397 2.1904 -2.6260 H 0 0 0 0 0 0 1.0421 3.3484 -2.6257 H 0 0 0 0 0 0 -1.0522 2.0512 -2.9884 H 0 0 0 0 0 0 -0.9437 -0.4086 -3.3518 H 0 0 0 0 0 0 1.2470 -1.5716 -3.3547 H 0 0 0 0 0 0 9.2361 -4.0598 -2.0955 H 0 0 0 0 0 0 10.0669 -3.1088 -0.8729 H 0 0 0 0 0 0 9.3020 -4.6114 -0.4235 H 0 0 0 0 0 0 -1.7578 -12.2343 -1.2773 O 0 5 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 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 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 13 1 0 0 0 11 12 1 0 0 0 11 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 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 60 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03933631 > 29.6622 > 7.05228e-05 > 1 $$$$ ZINC03934553 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -4.1362 -1.5526 -6.9908 C 0 0 0 0 0 0 -4.4219 -0.0954 -6.5948 C 0 0 0 0 0 0 -5.9307 0.1908 -6.5023 C 0 0 0 0 0 0 -3.6939 0.2845 -5.3006 C 0 0 0 0 0 0 -2.6459 1.2449 -5.2490 C 0 0 0 0 0 0 -2.0799 1.5743 -3.9897 C 0 0 0 0 0 0 -2.5490 0.9080 -2.8337 C 0 0 0 0 0 0 -2.2743 0.8769 -1.4228 C 0 0 0 0 0 0 -3.0792 0.0449 -0.8058 N 0 0 0 0 0 0 -3.8757 -0.5162 -1.7593 N 0 0 0 0 0 0 -3.5869 -0.0313 -3.0336 C 0 0 0 0 0 0 -4.1651 -0.3657 -4.2169 N 0 0 0 0 0 0 -4.8433 -1.4839 -1.3722 C 0 0 0 0 0 0 -6.0714 -1.6055 -2.0628 C 0 0 0 0 0 0 -7.0240 -2.5651 -1.6676 C 0 0 0 0 0 0 -6.7617 -3.4114 -0.5737 C 0 0 0 0 0 0 -5.5457 -3.2953 0.1258 C 0 0 0 0 0 0 -4.5932 -2.3359 -0.2703 C 0 0 0 0 0 0 -1.2480 1.6496 -0.6506 C 0 0 0 0 0 0 0.2232 1.5059 -0.9740 C 0 0 0 0 0 0 -0.3178 0.9452 0.3133 C 0 0 0 0 0 0 -1.0175 2.5900 -3.8639 C 0 0 0 0 0 0 -1.2778 3.8154 -3.2126 C 0 0 0 0 0 0 -0.2660 4.7860 -3.0747 C 0 0 0 0 0 0 1.0183 4.5421 -3.5940 C 0 0 0 0 0 0 1.2879 3.3303 -4.2557 C 0 0 0 0 0 0 0.2743 2.3601 -4.3877 C 0 0 0 0 0 0 1.9916 5.4711 -3.4515 F 0 0 0 0 0 0 -2.1301 1.9211 -6.4548 C 0 0 0 0 0 0 -1.6029 1.2907 -7.5181 C 0 0 0 0 0 0 -1.0844 1.9852 -8.7578 C 0 0 1 0 0 0 -1.3017 3.0531 -8.7024 H 0 0 0 0 0 0 0.4325 1.7771 -8.9221 C 0 0 0 0 0 0 1.0703 2.6149 -10.0508 C 0 0 1 0 0 0 0.8032 3.6646 -9.9169 H 0 0 0 0 0 0 2.6163 2.5211 -10.0463 C 0 0 0 0 0 0 3.2995 3.3524 -11.1388 C 0 0 0 0 0 0 2.6755 3.5143 -12.2134 O 0 0 0 0 0 0 0.5420 2.2008 -11.3004 O 0 0 0 0 0 0 -1.7332 1.4477 -9.8853 O 0 0 0 0 0 0 -4.4980 -2.2476 -6.2326 H 0 0 0 0 0 0 -4.6158 -1.8050 -7.9361 H 0 0 0 0 0 0 -3.0653 -1.7182 -7.1087 H 0 0 0 0 0 0 -4.0691 0.5277 -7.4131 H 0 0 0 0 0 0 -6.1100 1.2387 -6.2614 H 0 0 0 0 0 0 -6.4288 -0.0233 -7.4476 H 0 0 0 0 0 0 -6.4057 -0.4148 -5.7302 H 0 0 0 0 0 0 -6.2946 -0.9619 -2.9010 H 0 0 0 0 0 0 -7.9562 -2.6496 -2.2068 H 0 0 0 0 0 0 -7.4924 -4.1477 -0.2715 H 0 0 0 0 0 0 -5.3405 -3.9414 0.9666 H 0 0 0 0 0 0 -3.6627 -2.2572 0.2731 H 0 0 0 0 0 0 -1.6083 2.6372 -0.3698 H 0 0 0 0 0 0 0.5010 0.7977 -1.7523 H 0 0 0 0 0 0 0.8348 2.4043 -0.9223 H 0 0 0 0 0 0 -0.4046 -0.1367 0.3947 H 0 0 0 0 0 0 -0.0683 1.4640 1.2362 H 0 0 0 0 0 0 -2.2629 4.0080 -2.8135 H 0 0 0 0 0 0 -0.4703 5.7197 -2.5728 H 0 0 0 0 0 0 2.2719 3.1485 -4.6628 H 0 0 0 0 0 0 0.4848 1.4321 -4.8999 H 0 0 0 0 0 0 -2.1978 2.9998 -6.4686 H 0 0 0 0 0 0 -1.5245 0.2133 -7.5215 H 0 0 0 0 0 0 0.9164 2.0550 -7.9847 H 0 0 0 0 0 0 0.6570 0.7199 -9.0711 H 0 0 0 0 0 0 3.0065 2.8505 -9.0835 H 0 0 0 0 0 0 2.9340 1.4871 -10.1756 H 0 0 0 0 0 0 1.1446 2.6193 -11.9363 H 0 0 0 0 0 0 -1.1326 1.6139 -10.6186 H 0 0 0 0 0 0 4.4356 3.7995 -10.8789 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 12 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 22 1 0 0 0 7 11 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 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 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 21 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 40 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 39 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03934553 > 31_R_40_30_33_32 > 34_S_39_36_33_35 > -12.8041 > 6.01273e-05 > 1 > 31_R_40_30_33_32 > 34_S_39_36_33_35 $$$$ ZINC03935412 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 -3.9157 -3.3106 5.6311 C 0 0 0 0 0 0 -3.4583 -1.9646 5.0573 C 0 0 0 0 0 0 -3.8810 -1.7763 3.5932 C 0 0 0 0 0 0 -3.4183 -0.4245 3.0214 C 0 0 0 0 0 0 -3.8139 -0.1827 1.5920 C 0 0 0 0 0 0 -4.6249 -0.5385 -0.4602 C 0 0 0 0 0 0 -4.0787 0.7138 -0.4125 C 0 0 0 0 0 0 -3.5762 0.9186 0.8527 N 0 0 0 0 0 0 -2.8130 2.0943 1.3296 C 0 0 0 0 0 0 -1.5746 2.2427 0.4546 C 0 0 0 0 0 0 -0.7054 1.1369 0.4163 C 0 0 0 0 0 0 0.2304 1.0172 -0.6138 C 0 0 0 0 0 0 0.3462 1.9999 -1.6156 C 0 0 0 0 0 0 -0.4139 3.2066 -1.4970 C 0 0 0 0 0 0 -1.3724 3.3296 -0.4420 C 0 0 0 0 0 0 -2.1479 4.5140 -0.3419 C 0 0 0 0 0 0 -2.0087 5.5560 -1.2728 C 0 0 0 0 0 0 -1.0891 5.4312 -2.3214 C 0 0 0 0 0 0 -0.3024 4.2735 -2.4266 C 0 0 0 0 0 0 1.2219 1.6394 -2.7922 C 0 0 0 0 0 0 1.8801 2.5089 -3.3988 O 0 0 0 0 0 0 -3.9907 1.6819 -1.5142 C 0 0 0 0 0 0 -3.3350 1.4931 -2.6835 C 0 0 0 0 0 0 -2.5435 0.2188 -3.0082 C 0 0 0 0 0 0 -3.3851 -0.9519 -3.4230 C 0 0 0 0 0 0 -3.0387 -2.2747 -3.3210 C 0 0 0 0 0 0 -4.0468 -3.1593 -3.8034 C 0 0 0 0 0 0 -5.1491 -2.4980 -4.2772 C 0 0 0 0 0 0 -4.9574 -0.7710 -4.1690 S 0 0 0 0 0 0 -3.3540 2.6036 -3.6784 C 0 0 0 0 0 0 -4.0300 3.6259 -3.5225 O 0 0 0 0 0 0 -2.5626 2.3621 -4.7465 O 0 0 0 0 0 0 -2.2048 3.3529 -5.6275 C 0 0 0 0 0 0 -0.8232 3.5884 -5.8333 C 0 0 0 0 0 0 -0.3829 4.5813 -6.7341 C 0 0 0 0 0 0 -1.3513 5.3213 -7.4334 C 0 0 0 0 0 0 -2.7078 5.0847 -7.2522 C 0 0 0 0 0 0 -3.1637 4.0998 -6.3583 C 0 0 0 0 0 0 -3.5463 5.9917 -8.1096 C 0 0 0 0 0 0 -2.5206 6.9859 -8.7066 C 0 0 0 0 0 0 -1.1072 6.4165 -8.4335 C 0 0 0 0 0 0 -3.6005 -3.4158 6.6702 H 0 0 0 0 0 0 -5.0017 -3.4076 5.6071 H 0 0 0 0 0 0 -3.4905 -4.1468 5.0749 H 0 0 0 0 0 0 -2.3725 -1.8927 5.1424 H 0 0 0 0 0 0 -3.8670 -1.1592 5.6698 H 0 0 0 0 0 0 -4.9673 -1.8549 3.5259 H 0 0 0 0 0 0 -3.4640 -2.5914 2.9993 H 0 0 0 0 0 0 -2.3305 -0.3468 3.0653 H 0 0 0 0 0 0 -3.8336 0.3965 3.6079 H 0 0 0 0 0 0 -5.0964 -1.0786 -1.2718 H 0 0 0 0 0 0 -3.4937 2.9401 1.3066 H 0 0 0 0 0 0 -2.5047 1.9612 2.3655 H 0 0 0 0 0 0 -0.8088 0.3142 1.1063 H 0 0 0 0 0 0 0.8333 0.1223 -0.6935 H 0 0 0 0 0 0 -2.8569 4.6779 0.4498 H 0 0 0 0 0 0 -2.6080 6.4504 -1.1889 H 0 0 0 0 0 0 -0.9784 6.2185 -3.0529 H 0 0 0 0 0 0 0.3881 4.2378 -3.2532 H 0 0 0 0 0 0 -4.5046 2.6185 -1.3457 H 0 0 0 0 0 0 -1.9809 -0.0517 -2.1153 H 0 0 0 0 0 0 -1.7555 0.3836 -3.7448 H 0 0 0 0 0 0 -2.0926 -2.6303 -2.9348 H 0 0 0 0 0 0 -3.9174 -4.2326 -3.8054 H 0 0 0 0 0 0 -6.0392 -2.9144 -4.7287 H 0 0 0 0 0 0 -0.0905 3.0057 -5.2873 H 0 0 0 0 0 0 0.6739 4.7577 -6.8739 H 0 0 0 0 0 0 -4.2203 3.9235 -6.2254 H 0 0 0 0 0 0 -4.0284 5.4025 -8.8902 H 0 0 0 0 0 0 -4.3160 6.4940 -7.5229 H 0 0 0 0 0 0 -2.6967 7.1972 -9.7614 H 0 0 0 0 0 0 -2.6134 7.9319 -8.1718 H 0 0 0 0 0 0 -0.4251 7.1702 -8.0384 H 0 0 0 0 0 0 -0.6694 5.9870 -9.3352 H 0 0 0 0 0 0 1.2476 0.4314 -3.1216 O 0 5 0 0 0 0 -4.4432 -1.0614 0.7924 N 0 3 0 0 0 0 -4.7139 -1.9984 1.0667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 8 1 0 0 0 5 76 2 0 0 0 6 7 2 0 0 0 6 51 1 0 0 0 6 76 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 52 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 54 1 0 0 0 12 13 1 0 0 0 12 55 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 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 59 1 0 0 0 20 21 2 0 0 0 20 75 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 63 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 41 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03935412 > 34.5199 > 6.01956e-05 > 1 $$$$ ZINC03935412 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 -3.9157 -3.3106 5.6311 C 0 0 0 0 0 0 -3.4583 -1.9646 5.0573 C 0 0 0 0 0 0 -3.8810 -1.7763 3.5932 C 0 0 0 0 0 0 -3.4183 -0.4245 3.0214 C 0 0 0 0 0 0 -3.8139 -0.1827 1.5920 C 0 0 0 0 0 0 -4.6249 -0.5385 -0.4602 C 0 0 0 0 0 0 -4.0787 0.7138 -0.4125 C 0 0 0 0 0 0 -3.5762 0.9186 0.8527 N 0 0 0 0 0 0 -2.8130 2.0943 1.3296 C 0 0 0 0 0 0 -1.5746 2.2427 0.4546 C 0 0 0 0 0 0 -0.7054 1.1369 0.4163 C 0 0 0 0 0 0 0.2304 1.0172 -0.6138 C 0 0 0 0 0 0 0.3462 1.9999 -1.6156 C 0 0 0 0 0 0 -0.4139 3.2066 -1.4970 C 0 0 0 0 0 0 -1.3724 3.3296 -0.4420 C 0 0 0 0 0 0 -2.1479 4.5140 -0.3419 C 0 0 0 0 0 0 -2.0087 5.5560 -1.2728 C 0 0 0 0 0 0 -1.0891 5.4312 -2.3214 C 0 0 0 0 0 0 -0.3024 4.2735 -2.4266 C 0 0 0 0 0 0 1.2219 1.6394 -2.7922 C 0 0 0 0 0 0 1.8801 2.5089 -3.3988 O 0 0 0 0 0 0 -3.9907 1.6819 -1.5142 C 0 0 0 0 0 0 -3.3350 1.4931 -2.6835 C 0 0 0 0 0 0 -2.5435 0.2188 -3.0082 C 0 0 0 0 0 0 -3.3851 -0.9519 -3.4230 C 0 0 0 0 0 0 -3.0387 -2.2747 -3.3210 C 0 0 0 0 0 0 -4.0468 -3.1593 -3.8034 C 0 0 0 0 0 0 -5.1491 -2.4980 -4.2772 C 0 0 0 0 0 0 -4.9574 -0.7710 -4.1690 S 0 0 0 0 0 0 -3.3540 2.6036 -3.6784 C 0 0 0 0 0 0 -4.0300 3.6259 -3.5225 O 0 0 0 0 0 0 -2.5626 2.3621 -4.7465 O 0 0 0 0 0 0 -2.2048 3.3529 -5.6275 C 0 0 0 0 0 0 -0.8232 3.5884 -5.8333 C 0 0 0 0 0 0 -0.3829 4.5813 -6.7341 C 0 0 0 0 0 0 -1.3513 5.3213 -7.4334 C 0 0 0 0 0 0 -2.7078 5.0847 -7.2522 C 0 0 0 0 0 0 -3.1637 4.0998 -6.3583 C 0 0 0 0 0 0 -3.5463 5.9917 -8.1096 C 0 0 0 0 0 0 -2.5206 6.9859 -8.7066 C 0 0 0 0 0 0 -1.1072 6.4165 -8.4335 C 0 0 0 0 0 0 -3.6005 -3.4158 6.6702 H 0 0 0 0 0 0 -5.0017 -3.4076 5.6071 H 0 0 0 0 0 0 -3.4905 -4.1468 5.0749 H 0 0 0 0 0 0 -2.3725 -1.8927 5.1424 H 0 0 0 0 0 0 -3.8670 -1.1592 5.6698 H 0 0 0 0 0 0 -4.9673 -1.8549 3.5259 H 0 0 0 0 0 0 -3.4640 -2.5914 2.9993 H 0 0 0 0 0 0 -2.3305 -0.3468 3.0653 H 0 0 0 0 0 0 -3.8336 0.3965 3.6079 H 0 0 0 0 0 0 -5.0964 -1.0786 -1.2718 H 0 0 0 0 0 0 -3.4937 2.9401 1.3066 H 0 0 0 0 0 0 -2.5047 1.9612 2.3655 H 0 0 0 0 0 0 -0.8088 0.3142 1.1063 H 0 0 0 0 0 0 0.8333 0.1223 -0.6935 H 0 0 0 0 0 0 -2.8569 4.6779 0.4498 H 0 0 0 0 0 0 -2.6080 6.4504 -1.1889 H 0 0 0 0 0 0 -0.9784 6.2185 -3.0529 H 0 0 0 0 0 0 0.3881 4.2378 -3.2532 H 0 0 0 0 0 0 -4.5046 2.6185 -1.3457 H 0 0 0 0 0 0 -1.9809 -0.0517 -2.1153 H 0 0 0 0 0 0 -1.7555 0.3836 -3.7448 H 0 0 0 0 0 0 -2.0926 -2.6303 -2.9348 H 0 0 0 0 0 0 -3.9174 -4.2326 -3.8054 H 0 0 0 0 0 0 -6.0392 -2.9144 -4.7287 H 0 0 0 0 0 0 -0.0905 3.0057 -5.2873 H 0 0 0 0 0 0 0.6739 4.7577 -6.8739 H 0 0 0 0 0 0 -4.2203 3.9235 -6.2254 H 0 0 0 0 0 0 -4.0284 5.4025 -8.8902 H 0 0 0 0 0 0 -4.3160 6.4940 -7.5229 H 0 0 0 0 0 0 -2.6967 7.1972 -9.7614 H 0 0 0 0 0 0 -2.6134 7.9319 -8.1718 H 0 0 0 0 0 0 -0.4251 7.1702 -8.0384 H 0 0 0 0 0 0 -0.6694 5.9870 -9.3352 H 0 0 0 0 0 0 1.2476 0.4314 -3.1216 O 0 5 0 0 0 0 -4.4432 -1.0614 0.7924 N 0 3 0 0 0 0 -4.7139 -1.9984 1.0667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 8 1 0 0 0 5 76 2 0 0 0 6 7 2 0 0 0 6 51 1 0 0 0 6 76 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 52 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 54 1 0 0 0 12 13 1 0 0 0 12 55 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 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 19 59 1 0 0 0 20 21 2 0 0 0 20 75 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 63 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 65 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 41 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03935412 > 34.5199 > 6.01956e-05 > 1 $$$$ ZINC03935413 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -8.4464 -2.3706 1.7195 C 0 0 0 0 0 0 -7.8328 -2.3977 0.3150 C 0 0 0 0 0 0 -6.3290 -2.7065 0.3359 C 0 0 0 0 0 0 -5.7205 -2.7267 -1.0747 C 0 0 0 0 0 0 -4.2444 -3.0037 -1.0807 C 0 0 0 0 0 0 -2.3430 -4.1588 -1.2301 C 0 0 0 0 0 0 -2.0346 -2.8479 -0.9720 C 0 0 0 0 0 0 -3.2181 -2.1507 -0.8726 N 0 0 0 0 0 0 -3.4010 -0.7039 -0.6358 C 0 0 0 0 0 0 -3.8914 -0.0311 -1.9003 C 0 0 0 0 0 0 -3.2027 -0.2237 -3.1180 C 0 0 0 0 0 0 -3.7564 0.2511 -4.3201 C 0 0 0 0 0 0 -4.9919 0.9314 -4.3187 C 0 0 0 0 0 0 -5.6360 1.1895 -3.0900 C 0 0 0 0 0 0 -5.0872 0.7180 -1.8829 C 0 0 0 0 0 0 -5.6261 1.3517 -5.6145 C 0 0 0 0 0 0 -6.7316 1.9337 -5.5733 O 0 0 0 0 0 0 -0.6998 -2.2381 -0.8019 C 0 0 0 0 0 0 0.4492 -2.8154 -0.3735 C 0 0 0 0 0 0 0.5747 -4.2647 0.1085 C 0 0 0 0 0 0 0.7908 -5.2830 -0.9735 C 0 0 0 0 0 0 0.8070 -6.6461 -0.8154 C 0 0 0 0 0 0 1.0228 -7.3531 -2.0340 C 0 0 0 0 0 0 1.1735 -6.5202 -3.1103 C 0 0 0 0 0 0 1.0720 -4.8471 -2.6464 S 0 0 0 0 0 0 1.6740 -1.9675 -0.3309 C 0 0 0 0 0 0 1.6395 -0.7373 -0.3954 O 0 0 0 0 0 0 2.8085 -2.6968 -0.2137 O 0 0 0 0 0 0 4.0412 -2.0913 -0.2085 C 0 0 0 0 0 0 4.4323 -1.2171 0.8402 C 0 0 0 0 0 0 5.7150 -0.6262 0.8467 C 0 0 0 0 0 0 6.5951 -0.9363 -0.2038 C 0 0 0 0 0 0 6.2230 -1.8022 -1.2238 C 0 0 0 0 0 0 4.9506 -2.3987 -1.2464 C 0 0 0 0 0 0 7.3269 -1.9795 -2.2300 C 0 0 0 0 0 0 8.5334 -1.2558 -1.5845 C 0 0 0 0 0 0 7.9949 -0.4211 -0.3974 C 0 0 0 0 0 0 -9.5129 -2.1467 1.6708 H 0 0 0 0 0 0 -8.3351 -3.3313 2.2233 H 0 0 0 0 0 0 -7.9804 -1.6067 2.3430 H 0 0 0 0 0 0 -8.0054 -1.4338 -0.1679 H 0 0 0 0 0 0 -8.3575 -3.1384 -0.2905 H 0 0 0 0 0 0 -6.1635 -3.6686 0.8226 H 0 0 0 0 0 0 -5.8244 -1.9596 0.9491 H 0 0 0 0 0 0 -5.8964 -1.7893 -1.5987 H 0 0 0 0 0 0 -6.1953 -3.4986 -1.6818 H 0 0 0 0 0 0 -1.7225 -5.0280 -1.3980 H 0 0 0 0 0 0 -4.1130 -0.5719 0.1787 H 0 0 0 0 0 0 -2.4656 -0.2496 -0.3122 H 0 0 0 0 0 0 -2.2703 -0.7660 -3.1596 H 0 0 0 0 0 0 -3.2574 0.0787 -5.2642 H 0 0 0 0 0 0 -6.5729 1.7304 -3.0962 H 0 0 0 0 0 0 -5.6236 0.8986 -0.9630 H 0 0 0 0 0 0 -0.6488 -1.1994 -1.1022 H 0 0 0 0 0 0 1.3656 -4.3552 0.8549 H 0 0 0 0 0 0 -0.3289 -4.5180 0.6617 H 0 0 0 0 0 0 0.6783 -7.1615 0.1263 H 0 0 0 0 0 0 1.0684 -8.4327 -2.0765 H 0 0 0 0 0 0 1.3620 -6.7833 -4.1433 H 0 0 0 0 0 0 3.7421 -0.9899 1.6389 H 0 0 0 0 0 0 6.0097 0.0479 1.6377 H 0 0 0 0 0 0 4.6718 -3.0735 -2.0423 H 0 0 0 0 0 0 7.5308 -3.0340 -2.4192 H 0 0 0 0 0 0 7.0376 -1.5056 -3.1688 H 0 0 0 0 0 0 9.2124 -2.0121 -1.1887 H 0 0 0 0 0 0 9.1029 -0.6601 -2.2984 H 0 0 0 0 0 0 7.9562 0.6403 -0.6451 H 0 0 0 0 0 0 8.5961 -0.5480 0.5035 H 0 0 0 0 0 0 -5.0396 1.0646 -6.6810 O 0 5 0 0 0 0 -3.7089 -4.2133 -1.2967 N 0 3 0 0 0 0 -4.2472 -5.0438 -1.5165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 70 2 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 6 70 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 69 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 70 71 1 0 0 0 M CHG 2 69 -1 70 1 M END > ZINC03935413 > 23.0557 > 9.89602e-05 > 1 $$$$ ZINC03935413 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -8.4464 -2.3706 1.7195 C 0 0 0 0 0 0 -7.8328 -2.3977 0.3150 C 0 0 0 0 0 0 -6.3290 -2.7065 0.3359 C 0 0 0 0 0 0 -5.7205 -2.7267 -1.0747 C 0 0 0 0 0 0 -4.2444 -3.0037 -1.0807 C 0 0 0 0 0 0 -2.3430 -4.1588 -1.2301 C 0 0 0 0 0 0 -2.0346 -2.8479 -0.9720 C 0 0 0 0 0 0 -3.2181 -2.1507 -0.8726 N 0 0 0 0 0 0 -3.4010 -0.7039 -0.6358 C 0 0 0 0 0 0 -3.8914 -0.0311 -1.9003 C 0 0 0 0 0 0 -3.2027 -0.2237 -3.1180 C 0 0 0 0 0 0 -3.7564 0.2511 -4.3201 C 0 0 0 0 0 0 -4.9919 0.9314 -4.3187 C 0 0 0 0 0 0 -5.6360 1.1895 -3.0900 C 0 0 0 0 0 0 -5.0872 0.7180 -1.8829 C 0 0 0 0 0 0 -5.6261 1.3517 -5.6145 C 0 0 0 0 0 0 -6.7316 1.9337 -5.5733 O 0 0 0 0 0 0 -0.6998 -2.2381 -0.8019 C 0 0 0 0 0 0 0.4492 -2.8154 -0.3735 C 0 0 0 0 0 0 0.5747 -4.2647 0.1085 C 0 0 0 0 0 0 0.7908 -5.2830 -0.9735 C 0 0 0 0 0 0 0.8070 -6.6461 -0.8154 C 0 0 0 0 0 0 1.0228 -7.3531 -2.0340 C 0 0 0 0 0 0 1.1735 -6.5202 -3.1103 C 0 0 0 0 0 0 1.0720 -4.8471 -2.6464 S 0 0 0 0 0 0 1.6740 -1.9675 -0.3309 C 0 0 0 0 0 0 1.6395 -0.7373 -0.3954 O 0 0 0 0 0 0 2.8085 -2.6968 -0.2137 O 0 0 0 0 0 0 4.0412 -2.0913 -0.2085 C 0 0 0 0 0 0 4.4323 -1.2171 0.8402 C 0 0 0 0 0 0 5.7150 -0.6262 0.8467 C 0 0 0 0 0 0 6.5951 -0.9363 -0.2038 C 0 0 0 0 0 0 6.2230 -1.8022 -1.2238 C 0 0 0 0 0 0 4.9506 -2.3987 -1.2464 C 0 0 0 0 0 0 7.3269 -1.9795 -2.2300 C 0 0 0 0 0 0 8.5334 -1.2558 -1.5845 C 0 0 0 0 0 0 7.9949 -0.4211 -0.3974 C 0 0 0 0 0 0 -9.5129 -2.1467 1.6708 H 0 0 0 0 0 0 -8.3351 -3.3313 2.2233 H 0 0 0 0 0 0 -7.9804 -1.6067 2.3430 H 0 0 0 0 0 0 -8.0054 -1.4338 -0.1679 H 0 0 0 0 0 0 -8.3575 -3.1384 -0.2905 H 0 0 0 0 0 0 -6.1635 -3.6686 0.8226 H 0 0 0 0 0 0 -5.8244 -1.9596 0.9491 H 0 0 0 0 0 0 -5.8964 -1.7893 -1.5987 H 0 0 0 0 0 0 -6.1953 -3.4986 -1.6818 H 0 0 0 0 0 0 -1.7225 -5.0280 -1.3980 H 0 0 0 0 0 0 -4.1130 -0.5719 0.1787 H 0 0 0 0 0 0 -2.4656 -0.2496 -0.3122 H 0 0 0 0 0 0 -2.2703 -0.7660 -3.1596 H 0 0 0 0 0 0 -3.2574 0.0787 -5.2642 H 0 0 0 0 0 0 -6.5729 1.7304 -3.0962 H 0 0 0 0 0 0 -5.6236 0.8986 -0.9630 H 0 0 0 0 0 0 -0.6488 -1.1994 -1.1022 H 0 0 0 0 0 0 1.3656 -4.3552 0.8549 H 0 0 0 0 0 0 -0.3289 -4.5180 0.6617 H 0 0 0 0 0 0 0.6783 -7.1615 0.1263 H 0 0 0 0 0 0 1.0684 -8.4327 -2.0765 H 0 0 0 0 0 0 1.3620 -6.7833 -4.1433 H 0 0 0 0 0 0 3.7421 -0.9899 1.6389 H 0 0 0 0 0 0 6.0097 0.0479 1.6377 H 0 0 0 0 0 0 4.6718 -3.0735 -2.0423 H 0 0 0 0 0 0 7.5308 -3.0340 -2.4192 H 0 0 0 0 0 0 7.0376 -1.5056 -3.1688 H 0 0 0 0 0 0 9.2124 -2.0121 -1.1887 H 0 0 0 0 0 0 9.1029 -0.6601 -2.2984 H 0 0 0 0 0 0 7.9562 0.6403 -0.6451 H 0 0 0 0 0 0 8.5961 -0.5480 0.5035 H 0 0 0 0 0 0 -5.0396 1.0646 -6.6810 O 0 5 0 0 0 0 -3.7089 -4.2133 -1.2967 N 0 3 0 0 0 0 -4.2472 -5.0438 -1.5165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 70 2 0 0 0 6 7 2 0 0 0 6 47 1 0 0 0 6 70 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 69 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 70 71 1 0 0 0 M CHG 2 69 -1 70 1 M END > ZINC03935413 > 23.0557 > 9.89602e-05 > 1 $$$$ ZINC03935787 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 0.9847 10.9287 0.7263 C 0 0 0 0 0 0 0.0954 11.6343 -0.2473 C 0 0 0 0 0 0 -1.1289 13.2775 -1.1571 C 0 0 0 0 0 0 -1.8184 14.4437 -1.4546 C 0 0 0 0 0 0 -2.6708 14.5058 -2.5022 N 0 0 0 0 0 0 -2.8909 13.3822 -3.2168 C 0 0 0 0 0 0 -2.2717 12.1380 -2.9623 C 0 0 0 0 0 0 -1.3767 12.1220 -1.8950 C 0 0 0 0 0 0 -0.6176 11.1266 -1.2698 N 0 0 0 0 0 0 -0.8261 9.7091 -1.6265 C 0 0 0 0 0 0 0.2283 9.0639 -2.5550 C 0 0 0 0 0 0 -0.1776 7.5897 -2.8087 C 0 0 0 0 0 0 0.9431 6.6924 -3.3741 C 0 0 0 0 0 0 2.1639 6.8696 -2.5759 N 0 0 0 0 0 0 2.6548 8.2472 -2.6865 C 0 0 0 0 0 0 1.6559 9.1710 -1.9792 C 0 0 0 0 0 0 2.6623 6.0225 -1.6345 C 0 0 0 0 0 0 3.5838 6.3505 -0.8880 O 0 0 0 0 0 0 2.0782 4.6914 -1.5872 C 0 0 0 0 0 0 0.9807 4.3356 -0.8699 C 0 0 0 0 0 0 0.5469 2.9234 -0.9345 C 0 0 0 0 0 0 0.1816 2.2411 0.2476 C 0 0 0 0 0 0 -0.2293 0.8948 0.2028 C 0 0 0 0 0 0 -0.2774 0.2138 -1.0278 C 0 0 0 0 0 0 0.0864 0.8814 -2.2122 C 0 0 0 0 0 0 0.4973 2.2279 -2.1652 C 0 0 0 0 0 0 0.1706 5.2646 -0.0383 C 0 0 0 0 0 0 0.7399 6.1787 0.8788 C 0 0 0 0 0 0 -0.0682 7.1023 1.5743 C 0 0 0 0 0 0 -1.4693 7.1205 1.3689 C 0 0 0 0 0 0 -2.0453 6.1655 0.5103 C 0 0 0 0 0 0 -1.2349 5.2468 -0.1818 C 0 0 0 0 0 0 -2.3371 8.0911 1.9248 N 0 0 0 0 0 0 -1.8265 9.0695 2.5051 N 0 0 0 0 0 0 -2.6196 10.2399 2.5612 C 0 0 0 0 0 0 -4.0332 10.2277 2.5068 C 0 0 0 0 0 0 -4.7422 11.4402 2.4016 C 0 0 0 0 0 0 -4.0510 12.6645 2.3089 C 0 0 0 0 0 0 -2.6337 12.6921 2.3939 C 0 0 0 0 0 0 -1.9446 11.4742 2.5781 C 0 0 0 0 0 0 -1.8390 13.9534 2.1677 C 0 0 0 0 0 0 -2.4316 14.9568 1.7177 O 0 0 0 0 0 0 -4.7672 13.8053 2.0923 O 0 0 0 0 0 0 1.9712 10.8071 0.2821 H 0 0 0 0 0 0 1.0831 11.5405 1.6237 H 0 0 0 0 0 0 0.5513 9.9636 0.9833 H 0 0 0 0 0 0 -1.6819 15.3463 -0.8756 H 0 0 0 0 0 0 -3.5977 13.4758 -4.0289 H 0 0 0 0 0 0 -2.4992 11.2655 -3.5553 H 0 0 0 0 0 0 -1.8207 9.6036 -2.0608 H 0 0 0 0 0 0 -0.8756 9.1559 -0.6876 H 0 0 0 0 0 0 0.2215 9.5805 -3.5159 H 0 0 0 0 0 0 -1.0482 7.5494 -3.4644 H 0 0 0 0 0 0 -0.5044 7.1583 -1.8670 H 0 0 0 0 0 0 1.1542 6.9726 -4.4069 H 0 0 0 0 0 0 0.6052 5.6572 -3.4218 H 0 0 0 0 0 0 3.6517 8.3717 -2.2593 H 0 0 0 0 0 0 2.7526 8.5246 -3.7368 H 0 0 0 0 0 0 2.0094 10.2010 -2.0294 H 0 0 0 0 0 0 1.6422 8.8834 -0.9280 H 0 0 0 0 0 0 2.5925 3.9362 -2.1613 H 0 0 0 0 0 0 0.2188 2.7518 1.1995 H 0 0 0 0 0 0 -0.5054 0.3848 1.1145 H 0 0 0 0 0 0 -0.5917 -0.8196 -1.0624 H 0 0 0 0 0 0 0.0498 0.3599 -3.1577 H 0 0 0 0 0 0 0.7652 2.7266 -3.0849 H 0 0 0 0 0 0 1.8080 6.1898 1.0437 H 0 0 0 0 0 0 0.4044 7.8037 2.2465 H 0 0 0 0 0 0 -3.1143 6.1569 0.3524 H 0 0 0 0 0 0 -1.6988 4.5442 -0.8594 H 0 0 0 0 0 0 -4.5821 9.2978 2.5183 H 0 0 0 0 0 0 -5.8206 11.4319 2.3419 H 0 0 0 0 0 0 -0.8705 11.4893 2.6536 H 0 0 0 0 0 0 -4.1168 14.5107 1.9671 H 0 0 0 0 0 0 -0.5846 13.8935 2.1724 O 0 5 0 0 0 0 -0.2163 12.9294 -0.1735 N 0 3 0 0 0 0 -0.0853 13.4826 0.7006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 9 1 0 0 0 2 76 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 76 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 61 1 0 0 0 20 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 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 24 25 2 0 0 0 24 64 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 67 1 0 0 0 29 30 1 0 0 0 29 68 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 69 1 0 0 0 32 70 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 37 72 1 0 0 0 38 39 2 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 40 73 1 0 0 0 41 42 2 0 0 0 41 75 1 0 0 0 43 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03935787 > -41.1582 > 6.99324e-05 > 1 $$$$ ZINC03935787 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 0.9847 10.9287 0.7263 C 0 0 0 0 0 0 0.0954 11.6343 -0.2473 C 0 0 0 0 0 0 -1.1289 13.2775 -1.1571 C 0 0 0 0 0 0 -1.8184 14.4437 -1.4546 C 0 0 0 0 0 0 -2.6708 14.5058 -2.5022 N 0 0 0 0 0 0 -2.8909 13.3822 -3.2168 C 0 0 0 0 0 0 -2.2717 12.1380 -2.9623 C 0 0 0 0 0 0 -1.3767 12.1220 -1.8950 C 0 0 0 0 0 0 -0.6176 11.1266 -1.2698 N 0 0 0 0 0 0 -0.8261 9.7091 -1.6265 C 0 0 0 0 0 0 0.2283 9.0639 -2.5550 C 0 0 0 0 0 0 -0.1776 7.5897 -2.8087 C 0 0 0 0 0 0 0.9431 6.6924 -3.3741 C 0 0 0 0 0 0 2.1639 6.8696 -2.5759 N 0 0 0 0 0 0 2.6548 8.2472 -2.6865 C 0 0 0 0 0 0 1.6559 9.1710 -1.9792 C 0 0 0 0 0 0 2.6623 6.0225 -1.6345 C 0 0 0 0 0 0 3.5838 6.3505 -0.8880 O 0 0 0 0 0 0 2.0782 4.6914 -1.5872 C 0 0 0 0 0 0 0.9807 4.3356 -0.8699 C 0 0 0 0 0 0 0.5469 2.9234 -0.9345 C 0 0 0 0 0 0 0.1816 2.2411 0.2476 C 0 0 0 0 0 0 -0.2293 0.8948 0.2028 C 0 0 0 0 0 0 -0.2774 0.2138 -1.0278 C 0 0 0 0 0 0 0.0864 0.8814 -2.2122 C 0 0 0 0 0 0 0.4973 2.2279 -2.1652 C 0 0 0 0 0 0 0.1706 5.2646 -0.0383 C 0 0 0 0 0 0 0.7399 6.1787 0.8788 C 0 0 0 0 0 0 -0.0682 7.1023 1.5743 C 0 0 0 0 0 0 -1.4693 7.1205 1.3689 C 0 0 0 0 0 0 -2.0453 6.1655 0.5103 C 0 0 0 0 0 0 -1.2349 5.2468 -0.1818 C 0 0 0 0 0 0 -2.3371 8.0911 1.9248 N 0 0 0 0 0 0 -1.8265 9.0695 2.5051 N 0 0 0 0 0 0 -2.6196 10.2399 2.5612 C 0 0 0 0 0 0 -4.0332 10.2277 2.5068 C 0 0 0 0 0 0 -4.7422 11.4402 2.4016 C 0 0 0 0 0 0 -4.0510 12.6645 2.3089 C 0 0 0 0 0 0 -2.6337 12.6921 2.3939 C 0 0 0 0 0 0 -1.9446 11.4742 2.5781 C 0 0 0 0 0 0 -1.8390 13.9534 2.1677 C 0 0 0 0 0 0 -2.4316 14.9568 1.7177 O 0 0 0 0 0 0 -4.7672 13.8053 2.0923 O 0 0 0 0 0 0 1.9712 10.8071 0.2821 H 0 0 0 0 0 0 1.0831 11.5405 1.6237 H 0 0 0 0 0 0 0.5513 9.9636 0.9833 H 0 0 0 0 0 0 -1.6819 15.3463 -0.8756 H 0 0 0 0 0 0 -3.5977 13.4758 -4.0289 H 0 0 0 0 0 0 -2.4992 11.2655 -3.5553 H 0 0 0 0 0 0 -1.8207 9.6036 -2.0608 H 0 0 0 0 0 0 -0.8756 9.1559 -0.6876 H 0 0 0 0 0 0 0.2215 9.5805 -3.5159 H 0 0 0 0 0 0 -1.0482 7.5494 -3.4644 H 0 0 0 0 0 0 -0.5044 7.1583 -1.8670 H 0 0 0 0 0 0 1.1542 6.9726 -4.4069 H 0 0 0 0 0 0 0.6052 5.6572 -3.4218 H 0 0 0 0 0 0 3.6517 8.3717 -2.2593 H 0 0 0 0 0 0 2.7526 8.5246 -3.7368 H 0 0 0 0 0 0 2.0094 10.2010 -2.0294 H 0 0 0 0 0 0 1.6422 8.8834 -0.9280 H 0 0 0 0 0 0 2.5925 3.9362 -2.1613 H 0 0 0 0 0 0 0.2188 2.7518 1.1995 H 0 0 0 0 0 0 -0.5054 0.3848 1.1145 H 0 0 0 0 0 0 -0.5917 -0.8196 -1.0624 H 0 0 0 0 0 0 0.0498 0.3599 -3.1577 H 0 0 0 0 0 0 0.7652 2.7266 -3.0849 H 0 0 0 0 0 0 1.8080 6.1898 1.0437 H 0 0 0 0 0 0 0.4044 7.8037 2.2465 H 0 0 0 0 0 0 -3.1143 6.1569 0.3524 H 0 0 0 0 0 0 -1.6988 4.5442 -0.8594 H 0 0 0 0 0 0 -4.5821 9.2978 2.5183 H 0 0 0 0 0 0 -5.8206 11.4319 2.3419 H 0 0 0 0 0 0 -0.8705 11.4893 2.6536 H 0 0 0 0 0 0 -4.1168 14.5107 1.9671 H 0 0 0 0 0 0 -0.5846 13.8935 2.1724 O 0 5 0 0 0 0 -0.2163 12.9294 -0.1735 N 0 3 0 0 0 0 -0.0853 13.4826 0.7006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 9 1 0 0 0 2 76 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 76 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 61 1 0 0 0 20 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 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 24 25 2 0 0 0 24 64 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 67 1 0 0 0 29 30 1 0 0 0 29 68 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 69 1 0 0 0 32 70 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 71 1 0 0 0 37 38 1 0 0 0 37 72 1 0 0 0 38 39 2 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 40 73 1 0 0 0 41 42 2 0 0 0 41 75 1 0 0 0 43 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03935787 > -41.1582 > 6.99324e-05 > 1 $$$$ ZINC03935851 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.5832 7.2712 -5.2085 C 0 0 0 0 0 0 -3.9152 5.9028 -5.2364 C 0 0 0 0 0 0 -3.3738 5.0262 -4.2760 C 0 0 0 0 0 0 -2.4989 5.5157 -3.2835 C 0 0 0 0 0 0 -2.1665 6.8865 -3.2595 C 0 0 0 0 0 0 -2.7083 7.7625 -4.2202 C 0 0 0 0 0 0 -1.9121 4.5712 -2.2521 C 0 0 0 0 0 0 -0.5866 3.9563 -2.7218 C 0 0 0 0 0 0 -0.0438 3.0553 -1.7154 N 0 0 0 0 0 0 1.1410 2.3701 -1.8879 C 0 0 0 0 0 0 1.8641 2.4296 -2.8812 O 0 0 0 0 0 0 1.3558 1.6321 -0.7829 O 0 0 0 0 0 0 2.4855 0.8605 -0.6358 C 0 0 0 0 0 0 2.3305 -0.5030 -0.3117 C 0 0 0 0 0 0 3.4580 -1.3184 -0.0981 C 0 0 0 0 0 0 4.7540 -0.7748 -0.1976 C 0 0 0 0 0 0 4.9161 0.5876 -0.5219 C 0 0 0 0 0 0 3.7881 1.4032 -0.7351 C 0 0 0 0 0 0 5.9669 -1.6518 0.0679 C 0 0 0 0 0 0 6.2117 -2.0380 1.5415 C 0 0 1 0 0 0 5.3295 -2.5295 1.9538 H 0 0 0 0 0 0 7.3932 -2.9996 1.6951 C 0 0 0 0 0 0 8.4733 -2.5015 2.1012 O 0 0 0 0 0 0 6.5585 -0.8887 2.3578 N 0 0 0 0 0 0 5.7599 -0.0637 3.0353 C 0 0 0 0 0 0 4.5313 -0.1052 2.9805 O 0 0 0 0 0 0 6.4816 0.9435 3.8907 C 0 0 0 0 0 0 7.6153 1.6044 3.3581 C 0 0 0 0 0 0 8.3105 2.5717 4.1081 C 0 0 0 0 0 0 7.8757 2.8966 5.4048 C 0 0 0 0 0 0 6.7488 2.2503 5.9455 C 0 0 0 0 0 0 6.0473 1.2781 5.2025 C 0 0 0 0 0 0 4.6937 0.5205 5.9723 Cl 0 0 0 0 0 0 -3.9969 7.9429 -5.9465 H 0 0 0 0 0 0 -4.5831 5.5240 -5.9962 H 0 0 0 0 0 0 -3.6289 3.9766 -4.3064 H 0 0 0 0 0 0 -1.4920 7.2695 -2.5071 H 0 0 0 0 0 0 -2.4499 8.8112 -4.1999 H 0 0 0 0 0 0 -2.6378 3.7849 -2.0396 H 0 0 0 0 0 0 -1.7650 5.1149 -1.3178 H 0 0 0 0 0 0 0.1416 4.7423 -2.9305 H 0 0 0 0 0 0 -0.7339 3.4072 -3.6537 H 0 0 0 0 0 0 -0.5182 2.9014 -0.8399 H 0 0 0 0 0 0 1.3428 -0.9258 -0.2100 H 0 0 0 0 0 0 3.3312 -2.3580 0.1679 H 0 0 0 0 0 0 5.9065 1.0131 -0.5867 H 0 0 0 0 0 0 3.9270 2.4485 -0.9664 H 0 0 0 0 0 0 5.8466 -2.5677 -0.5130 H 0 0 0 0 0 0 6.8614 -1.1735 -0.3326 H 0 0 0 0 0 0 7.5567 -0.9425 2.5571 H 0 0 0 0 0 0 7.9560 1.3666 2.3598 H 0 0 0 0 0 0 9.1769 3.0600 3.6855 H 0 0 0 0 0 0 8.4070 3.6357 5.9857 H 0 0 0 0 0 0 6.4176 2.4939 6.9438 H 0 0 0 0 0 0 7.2089 -4.1935 1.3854 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 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 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 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 24 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 M CHG 1 55 -1 M END > ZINC03935851 > 20_S_24_22_19_21 > -23.4889 > 8.33677e-05 > 1 > 20_S_24_22_19_21 $$$$ ZINC03935852 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.6918 5.5226 0.4552 C 0 0 0 0 0 0 -4.4147 5.9110 -0.3058 C 0 0 2 0 0 0 -4.6718 6.6758 -1.0425 H 0 0 0 0 0 0 -3.8456 4.7123 -1.0505 C 0 0 0 0 0 0 -3.1186 3.7152 -0.3654 C 0 0 0 0 0 0 -2.6012 2.6112 -1.0678 C 0 0 0 0 0 0 -2.8093 2.4937 -2.4554 C 0 0 0 0 0 0 -3.5437 3.4831 -3.1554 C 0 0 0 0 0 0 -4.0564 4.5831 -2.4392 C 0 0 0 0 0 0 -3.7993 3.4470 -4.5088 O 0 0 0 0 0 0 -3.2636 2.3698 -5.2624 C 0 0 0 0 0 0 -3.4269 6.4765 0.6028 N 0 0 0 0 0 0 -3.4301 7.7908 1.0251 C 0 0 0 0 0 0 -4.2753 8.6375 0.7367 O 0 0 0 0 0 0 -2.3487 7.9748 1.8061 O 0 0 0 0 0 0 -2.0984 9.1781 2.4248 C 0 0 0 0 0 0 -0.8346 9.7768 2.2442 C 0 0 0 0 0 0 -0.5144 10.9800 2.9014 C 0 0 0 0 0 0 -1.4540 11.5926 3.7541 C 0 0 0 0 0 0 -2.7197 10.9997 3.9383 C 0 0 0 0 0 0 -3.0393 9.7958 3.2817 C 0 0 0 0 0 0 -1.0908 12.8735 4.4878 C 0 0 0 0 0 0 -0.1014 12.7220 5.6621 C 0 0 1 0 0 0 0.8176 12.2435 5.3209 H 0 0 0 0 0 0 0.2776 14.0742 6.2723 C 0 0 0 0 0 0 -0.2833 14.3783 7.3551 O 0 0 0 0 0 0 -0.6696 11.9638 6.7619 N 0 0 0 0 0 0 -0.6432 10.6492 6.9828 C 0 0 0 0 0 0 -0.1889 9.8319 6.1829 O 0 0 0 0 0 0 -1.2203 10.2256 8.3073 C 0 0 0 0 0 0 -2.4246 10.8247 8.7506 C 0 0 0 0 0 0 -3.0178 10.4463 9.9698 C 0 0 0 0 0 0 -2.4145 9.4550 10.7631 C 0 0 0 0 0 0 -1.2195 8.8488 10.3336 C 0 0 0 0 0 0 -0.6166 9.2231 9.1147 C 0 0 0 0 0 0 0.8687 8.4382 8.6944 Cl 0 0 0 0 0 0 -6.1322 6.3857 0.9559 H 0 0 0 0 0 0 -6.4429 5.1236 -0.2270 H 0 0 0 0 0 0 -5.4929 4.7628 1.2112 H 0 0 0 0 0 0 -2.9626 3.7893 0.7011 H 0 0 0 0 0 0 -2.0445 1.8510 -0.5397 H 0 0 0 0 0 0 -2.3973 1.6331 -2.9588 H 0 0 0 0 0 0 -4.6165 5.3384 -2.9709 H 0 0 0 0 0 0 -3.5370 2.4933 -6.3102 H 0 0 0 0 0 0 -2.1744 2.3471 -5.2063 H 0 0 0 0 0 0 -3.6641 1.4120 -4.9279 H 0 0 0 0 0 0 -2.6380 5.9236 0.8953 H 0 0 0 0 0 0 -0.0983 9.3053 1.6115 H 0 0 0 0 0 0 0.4625 11.4232 2.7727 H 0 0 0 0 0 0 -3.4389 11.4575 4.6012 H 0 0 0 0 0 0 -4.0060 9.3442 3.4458 H 0 0 0 0 0 0 -0.6584 13.5613 3.7594 H 0 0 0 0 0 0 -1.9982 13.3640 4.8421 H 0 0 0 0 0 0 -0.8896 12.6222 7.5084 H 0 0 0 0 0 0 -2.9006 11.5848 8.1464 H 0 0 0 0 0 0 -3.9335 10.9202 10.2928 H 0 0 0 0 0 0 -2.8635 9.1630 11.7007 H 0 0 0 0 0 0 -0.7514 8.0921 10.9450 H 0 0 0 0 0 0 1.0896 14.7827 5.6448 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 M CHG 1 59 -1 M END > ZINC03935852 > 2_R_12_4_1_3 > 23_S_27_25_22_24 > -31.8295 > 8.34402e-05 > 1 > 2_R_12_4_1_3 > 23_S_27_25_22_24 $$$$ ZINC03935853 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5111 0.0132 -3.0932 C 0 0 0 0 0 0 -0.5470 -0.4156 -1.7527 C 0 0 0 0 0 0 0.2720 0.2083 -0.7919 C 0 0 0 0 0 0 1.1282 1.2651 -1.1645 C 0 0 0 0 0 0 1.1618 1.6931 -2.5093 C 0 0 0 0 0 0 0.3434 1.0664 -3.4717 C 0 0 0 0 0 0 2.0796 2.8273 -2.9100 C 0 0 0 0 0 0 2.3149 3.8050 -1.7519 C 0 0 0 0 0 0 2.7594 3.1147 -0.5332 N 0 0 0 0 0 0 2.0159 1.9125 -0.1086 C 0 0 0 0 0 0 3.8021 3.6543 0.2331 C 0 0 0 0 0 0 4.4444 4.6664 -0.0554 O 0 0 0 0 0 0 4.0030 2.9116 1.3504 O 0 0 0 0 0 0 4.9453 3.2591 2.2890 C 0 0 0 0 0 0 5.9366 2.3169 2.6317 C 0 0 0 0 0 0 6.8862 2.6124 3.6280 C 0 0 0 0 0 0 6.8466 3.8509 4.2987 C 0 0 0 0 0 0 5.8569 4.7965 3.9610 C 0 0 0 0 0 0 4.9065 4.5004 2.9652 C 0 0 0 0 0 0 7.8524 4.1506 5.3982 C 0 0 0 0 0 0 7.6389 3.4026 6.7307 C 0 0 1 0 0 0 7.6186 2.3256 6.5591 H 0 0 0 0 0 0 8.7561 3.6914 7.7371 C 0 0 0 0 0 0 8.4861 4.5029 8.6581 O 0 0 0 0 0 0 6.4189 3.8147 7.4010 N 0 0 0 0 0 0 5.1846 3.3240 7.2846 C 0 0 0 0 0 0 4.8674 2.4625 6.4653 O 0 0 0 0 0 0 4.1848 3.9105 8.2455 C 0 0 0 0 0 0 4.1936 5.3085 8.4718 C 0 0 0 0 0 0 3.2641 5.9090 9.3419 C 0 0 0 0 0 0 2.3051 5.1161 9.9960 C 0 0 0 0 0 0 2.2824 3.7262 9.7780 C 0 0 0 0 0 0 3.2113 3.1154 8.9101 C 0 0 0 0 0 0 3.1172 1.3950 8.7366 Cl 0 0 0 0 0 0 -1.1376 -0.4660 -3.8309 H 0 0 0 0 0 0 -1.2003 -1.2245 -1.4604 H 0 0 0 0 0 0 0.2436 -0.1282 0.2346 H 0 0 0 0 0 0 0.3685 1.3908 -4.5017 H 0 0 0 0 0 0 3.0288 2.4011 -3.2371 H 0 0 0 0 0 0 1.6602 3.3600 -3.7641 H 0 0 0 0 0 0 3.0212 4.5713 -2.0756 H 0 0 0 0 0 0 1.3862 4.3262 -1.5170 H 0 0 0 0 0 0 1.4018 2.1702 0.7557 H 0 0 0 0 0 0 2.7145 1.1395 0.2168 H 0 0 0 0 0 0 5.9627 1.3556 2.1416 H 0 0 0 0 0 0 7.6322 1.8792 3.8988 H 0 0 0 0 0 0 5.8130 5.7412 4.4822 H 0 0 0 0 0 0 4.1434 5.2265 2.7291 H 0 0 0 0 0 0 8.8438 3.9001 5.0173 H 0 0 0 0 0 0 7.8809 5.2242 5.5880 H 0 0 0 0 0 0 6.6858 4.3957 8.1950 H 0 0 0 0 0 0 4.9234 5.9294 7.9705 H 0 0 0 0 0 0 3.2918 6.9766 9.5056 H 0 0 0 0 0 0 1.5915 5.5710 10.6667 H 0 0 0 0 0 0 1.5508 3.1151 10.2849 H 0 0 0 0 0 0 9.8532 3.1262 7.5581 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 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 38 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 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 10 44 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 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 20 1 0 0 0 18 19 1 0 0 0 18 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 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M CHG 1 56 -1 M END > ZINC03935853 > 21_S_25_23_20_22 > -10.4775 > 6.71575e-05 > 1 > 21_S_25_23_20_22 $$$$ ZINC03936417 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.8013 -2.7695 11.5052 C 0 0 0 0 0 0 -1.0088 -2.0744 10.5544 O 0 0 0 0 0 0 -1.2277 -2.3294 9.2182 C 0 0 0 0 0 0 -0.4473 -1.6105 8.2930 C 0 0 0 0 0 0 -0.6049 -1.8092 6.9079 C 0 0 0 0 0 0 -1.5486 -2.7339 6.4115 C 0 0 0 0 0 0 -2.3318 -3.4528 7.3403 C 0 0 0 0 0 0 -2.1772 -3.2580 8.7268 C 0 0 0 0 0 0 -1.7127 -2.9412 4.9611 C 0 0 0 0 0 0 -3.0017 -3.0423 4.3872 C 0 0 0 0 0 0 -3.1606 -3.2238 2.9988 C 0 0 0 0 0 0 -2.0266 -3.3033 2.1721 C 0 0 0 0 0 0 -0.7355 -3.2229 2.7252 C 0 0 0 0 0 0 -0.5837 -3.0383 4.1141 C 0 0 0 0 0 0 -2.2486 -3.4972 0.4076 S 0 0 0 0 0 0 -3.0358 -4.7229 0.2074 O 0 0 0 0 0 0 -0.9361 -3.3290 -0.2368 O 0 0 0 0 0 0 -3.2475 -2.1722 0.0093 N 0 0 1 0 0 0 -2.6453 -0.8895 -0.3381 C 0 0 2 0 0 0 -1.5655 -0.9800 -0.4071 H 0 0 0 0 0 0 -3.0070 0.2556 0.6469 C 0 0 1 0 0 0 -2.6322 1.1825 0.2091 H 0 0 0 0 0 0 -4.5072 0.4799 0.8765 C 0 0 0 0 0 0 -5.2123 -0.2076 1.8909 C 0 0 0 0 0 0 -6.5886 0.0199 2.0869 C 0 0 0 0 0 0 -7.2752 0.9344 1.2656 C 0 0 0 0 0 0 -6.5840 1.6165 0.2462 C 0 0 0 0 0 0 -5.2074 1.3898 0.0545 C 0 0 0 0 0 0 -2.1242 0.1345 2.2455 S 0 0 0 0 0 0 -0.4929 0.7165 1.9293 C 0 0 0 0 0 0 -0.1365 2.0215 2.3202 C 0 0 0 0 0 0 1.1674 2.4978 2.0789 C 0 0 0 0 0 0 2.1152 1.6671 1.4484 C 0 0 0 0 0 0 1.7588 0.3599 1.0616 C 0 0 0 0 0 0 0.4561 -0.1168 1.3049 C 0 0 0 0 0 0 -3.0978 -0.5935 -1.7683 C 0 0 0 0 0 0 -3.7181 -1.5254 -2.3374 O 0 0 0 0 0 0 -1.5187 -2.4528 12.5090 H 0 0 0 0 0 0 -2.8620 -2.5498 11.3766 H 0 0 0 0 0 0 -1.6442 -3.8471 11.4429 H 0 0 0 0 0 0 0.2780 -0.8948 8.6503 H 0 0 0 0 0 0 -0.0020 -1.2345 6.2197 H 0 0 0 0 0 0 -3.0568 -4.1709 6.9863 H 0 0 0 0 0 0 -2.8002 -3.8361 9.3909 H 0 0 0 0 0 0 -3.8807 -2.9580 5.0086 H 0 0 0 0 0 0 -4.1409 -3.2846 2.5482 H 0 0 0 0 0 0 0.1271 -3.2914 2.0794 H 0 0 0 0 0 0 0.4110 -2.9703 4.5286 H 0 0 0 0 0 0 -3.6735 -2.3326 -0.9293 H 0 0 0 0 0 0 -4.6963 -0.9186 2.5165 H 0 0 0 0 0 0 -7.1164 -0.5158 2.8610 H 0 0 0 0 0 0 -8.3323 1.1018 1.4062 H 0 0 0 0 0 0 -7.1068 2.3029 -0.4028 H 0 0 0 0 0 0 -4.6857 1.8933 -0.7491 H 0 0 0 0 0 0 -0.8678 2.6566 2.7981 H 0 0 0 0 0 0 1.4360 3.5020 2.3713 H 0 0 0 0 0 0 3.1126 2.0338 1.2544 H 0 0 0 0 0 0 2.4784 -0.2780 0.5696 H 0 0 0 0 0 0 0.1886 -1.1178 1.0014 H 0 0 0 0 0 0 -2.8222 0.5199 -2.2613 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 15 1 0 0 0 13 14 1 0 0 0 13 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 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03936417 > 19_S_18_21_36_20 > 21_R_29_19_23_22 > -32.5162 > 8.16708e-05 > 1 > 18_R_15_19_49 > 19_S_18_21_36_20 > 21_R_29_19_23_22 $$$$ ZINC03936424 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -2.0680 1.9530 9.3548 C 0 0 0 0 0 0 -2.4723 2.3967 8.0683 O 0 0 0 0 0 0 -1.5124 2.9281 7.2353 C 0 0 0 0 0 0 -1.9250 3.3084 5.9448 C 0 0 0 0 0 0 -1.0054 3.8419 5.0218 C 0 0 0 0 0 0 0.3529 4.0169 5.3670 C 0 0 0 0 0 0 0.7613 3.6447 6.6665 C 0 0 0 0 0 0 -0.1540 3.1058 7.5918 C 0 0 0 0 0 0 1.3180 4.5543 4.3874 C 0 0 0 0 0 0 2.6320 4.0337 4.3070 C 0 0 0 0 0 0 3.5341 4.4962 3.3278 C 0 0 0 0 0 0 3.1245 5.4836 2.4144 C 0 0 0 0 0 0 1.8367 6.0430 2.5004 C 0 0 0 0 0 0 0.9417 5.5788 3.4856 C 0 0 0 0 0 0 4.2431 5.9783 1.1092 S 0 0 0 0 0 0 5.5549 6.2113 1.7325 O 0 0 0 0 0 0 3.5896 7.0261 0.3101 O 0 0 0 0 0 0 4.3667 4.5559 0.1757 N 0 0 1 0 0 0 3.2867 4.2133 -0.7448 C 0 0 2 0 0 0 2.5036 4.9696 -0.7060 H 0 0 0 0 0 0 2.6635 2.8165 -0.4703 C 0 0 1 0 0 0 1.9772 2.6063 -1.2925 H 0 0 0 0 0 0 3.6642 1.6562 -0.4162 C 0 0 0 0 0 0 4.4150 1.3900 0.7514 C 0 0 0 0 0 0 5.3143 0.3069 0.7911 C 0 0 0 0 0 0 5.4751 -0.5160 -0.3402 C 0 0 0 0 0 0 4.7417 -0.2489 -1.5122 C 0 0 0 0 0 0 3.8410 0.8332 -1.5492 C 0 0 0 0 0 0 1.6025 2.8203 1.0183 S 0 0 0 0 0 0 0.8819 1.1567 1.0098 C 0 0 0 0 0 0 0.1120 0.9134 2.3101 C 0 0 0 0 0 0 -0.4695 -0.3833 2.2892 O 0 0 0 0 0 0 -1.2059 -0.7785 3.3850 C 0 0 0 0 0 0 -1.3558 -0.0101 4.5672 C 0 0 0 0 0 0 -2.1342 -0.4909 5.6382 C 0 0 0 0 0 0 -2.7679 -1.7440 5.5449 C 0 0 0 0 0 0 -2.6203 -2.5166 4.3777 C 0 0 0 0 0 0 -1.8430 -2.0332 3.3070 C 0 0 0 0 0 0 3.8901 4.2944 -2.1471 C 0 0 0 0 0 0 5.0761 4.7037 -2.1980 O 0 0 0 0 0 0 -1.3153 1.1664 9.2864 H 0 0 0 0 0 0 -1.6789 2.7760 9.9557 H 0 0 0 0 0 0 -2.9292 1.5402 9.8798 H 0 0 0 0 0 0 -2.9566 3.1749 5.6539 H 0 0 0 0 0 0 -1.3489 4.1008 4.0308 H 0 0 0 0 0 0 1.7915 3.7747 6.9636 H 0 0 0 0 0 0 0.2150 2.8360 8.5689 H 0 0 0 0 0 0 2.9464 3.2422 4.9702 H 0 0 0 0 0 0 4.5251 4.0764 3.2341 H 0 0 0 0 0 0 1.5356 6.7989 1.7901 H 0 0 0 0 0 0 -0.0502 6.0030 3.5278 H 0 0 0 0 0 0 5.0742 4.7154 -0.5742 H 0 0 0 0 0 0 4.3065 2.0315 1.6134 H 0 0 0 0 0 0 5.8890 0.1185 1.6853 H 0 0 0 0 0 0 6.1736 -1.3387 -0.3164 H 0 0 0 0 0 0 4.8789 -0.8600 -2.3917 H 0 0 0 0 0 0 3.3020 1.0555 -2.4606 H 0 0 0 0 0 0 0.2264 1.0545 0.1449 H 0 0 0 0 0 0 1.6690 0.4097 0.9095 H 0 0 0 0 0 0 0.7996 1.0055 3.1526 H 0 0 0 0 0 0 -0.6656 1.6708 2.4237 H 0 0 0 0 0 0 -0.8827 0.9532 4.6794 H 0 0 0 0 0 0 -2.2438 0.1074 6.5312 H 0 0 0 0 0 0 -3.3652 -2.1109 6.3669 H 0 0 0 0 0 0 -3.1032 -3.4794 4.3001 H 0 0 0 0 0 0 -1.7328 -2.6274 2.4118 H 0 0 0 0 0 0 3.1846 3.9441 -3.1160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 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 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 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 29 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03936424 > 19_S_18_21_39_20 > 21_R_29_19_23_22 > -33.1657 > 7.54466e-05 > 1 > 18_R_15_19_52 > 19_S_18_21_39_20 > 21_R_29_19_23_22 $$$$ ZINC03937351 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 -2.2482 4.9681 -2.6926 C 0 0 0 0 0 0 -3.1091 3.8074 -2.1813 C 0 0 0 0 0 0 -2.4721 2.4372 -2.4587 C 0 0 0 0 0 0 -3.3275 1.2688 -1.9470 C 0 0 0 0 0 0 -2.6958 -0.0612 -2.2174 C 0 0 0 0 0 0 -2.9868 -0.7543 -3.3207 N 0 0 0 0 0 0 -2.2307 -1.9013 -3.1465 C 0 0 0 0 0 0 -2.1420 -3.1029 -3.8748 C 0 0 0 0 0 0 -1.3158 -4.1459 -3.3923 C 0 0 0 0 0 0 -0.5273 -3.8972 -2.2348 C 0 0 0 0 0 0 -0.5236 -2.7353 -1.5446 N 0 0 0 0 0 0 -1.4249 -1.8155 -1.9832 C 0 0 0 0 0 0 -1.7840 -0.6163 -1.3804 N 0 0 0 0 0 0 -1.3018 -0.1506 -0.0883 C 0 0 0 0 0 0 -1.8783 -1.0329 1.0064 C 0 0 0 0 0 0 -1.1122 -2.0981 1.5204 C 0 0 0 0 0 0 -1.6866 -3.0224 2.4107 C 0 0 0 0 0 0 -3.0326 -2.8987 2.8140 C 0 0 0 0 0 0 -3.7792 -1.7988 2.3345 C 0 0 0 0 0 0 -3.2117 -0.8736 1.4351 C 0 0 0 0 0 0 -3.6454 -3.8933 3.7165 C 0 0 0 0 0 0 -4.2422 -3.4335 4.9137 C 0 0 0 0 0 0 -4.8233 -4.3275 5.8319 C 0 0 0 0 0 0 -4.8136 -5.7058 5.5612 C 0 0 0 0 0 0 -4.2278 -6.1746 4.3712 C 0 0 0 0 0 0 -3.6461 -5.2904 3.4364 C 0 0 0 0 0 0 -3.0819 -5.8774 2.2034 C 0 0 0 0 0 0 -3.6808 -5.7630 1.0112 N 0 5 0 0 0 0 -2.8971 -6.5120 0.2211 N 0 0 0 0 0 0 -1.8993 -7.0522 0.9402 N 0 0 0 0 0 0 -2.0060 -6.6763 2.2241 N 0 0 0 0 0 0 0.3721 -4.9661 -1.6413 C 0 0 0 0 0 0 -1.3435 -5.4695 -4.0453 C 0 0 0 0 0 0 -1.8423 -6.5976 -3.3577 C 0 0 0 0 0 0 -1.8626 -7.8592 -3.9694 C 0 0 0 0 0 0 -1.3844 -7.9750 -5.2828 C 0 0 0 0 0 0 -0.9048 -6.8258 -5.9425 C 0 0 0 0 0 0 -0.8865 -5.5996 -5.3387 N 0 3 0 0 0 0 -0.4415 -4.5909 -6.0060 O 0 5 0 0 0 0 -1.2679 4.9732 -2.2150 H 0 0 0 0 0 0 -2.0952 4.9005 -3.7703 H 0 0 0 0 0 0 -2.7238 5.9269 -2.4846 H 0 0 0 0 0 0 -4.0928 3.8549 -2.6507 H 0 0 0 0 0 0 -3.2730 3.9258 -1.1093 H 0 0 0 0 0 0 -1.4855 2.3910 -1.9960 H 0 0 0 0 0 0 -2.3127 2.3146 -3.5312 H 0 0 0 0 0 0 -4.3009 1.2863 -2.4390 H 0 0 0 0 0 0 -3.5345 1.3688 -0.8825 H 0 0 0 0 0 0 -2.7425 -3.2430 -4.7585 H 0 0 0 0 0 0 -1.5641 0.8924 0.0788 H 0 0 0 0 0 0 -0.2126 -0.2107 -0.0845 H 0 0 0 0 0 0 -0.1022 -2.2635 1.1748 H 0 0 0 0 0 0 -1.1045 -3.8708 2.7435 H 0 0 0 0 0 0 -4.8140 -1.6952 2.6236 H 0 0 0 0 0 0 -3.8213 -0.0775 1.0379 H 0 0 0 0 0 0 -4.2405 -2.3764 5.1323 H 0 0 0 0 0 0 -5.2696 -3.9560 6.7420 H 0 0 0 0 0 0 -5.2528 -6.4049 6.2566 H 0 0 0 0 0 0 -4.2168 -7.2311 4.1451 H 0 0 0 0 0 0 -0.2226 -5.6609 -1.0467 H 0 0 0 0 0 0 0.8896 -5.5252 -2.4198 H 0 0 0 0 0 0 1.1245 -4.5312 -0.9834 H 0 0 0 0 0 0 -2.2076 -6.4857 -2.3436 H 0 0 0 0 0 0 -2.2402 -8.7142 -3.4245 H 0 0 0 0 0 0 -1.3853 -8.9323 -5.7820 H 0 0 0 0 0 0 -0.5218 -6.8155 -6.9508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 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 49 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 32 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 50 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 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 54 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 M CHG 3 28 -1 38 1 39 -1 M END > ZINC03937351 > 27.3505 > 5.82852e-05 > 1 $$$$ ZINC03937351 3D Structure written by MMmdl. 67 72 0 0 1 0 999 V2000 2.7857 9.2367 -3.7603 C 0 0 0 0 0 0 3.4636 7.9588 -3.2533 C 0 0 0 0 0 0 4.0018 8.1078 -1.8225 C 0 0 0 0 0 0 4.6845 6.8278 -1.3140 C 0 0 0 0 0 0 5.1789 6.9734 0.0911 C 0 0 0 0 0 0 6.3883 7.7710 1.8255 C 0 0 0 0 0 0 7.2909 8.4575 2.6327 C 0 0 0 0 0 0 7.6164 7.8856 3.8857 C 0 0 0 0 0 0 6.9722 6.6790 4.2675 C 0 0 0 0 0 0 6.1066 6.0574 3.4446 N 0 0 0 0 0 0 5.8125 6.5564 2.2139 C 0 0 0 0 0 0 5.1439 6.0465 1.1001 N 0 0 0 0 0 0 4.9025 4.5919 1.0388 C 0 0 0 0 0 0 6.2104 4.0606 0.4764 C 0 0 0 0 0 0 6.4227 4.1096 -0.9164 C 0 0 0 0 0 0 7.7257 4.2971 -1.4110 C 0 0 0 0 0 0 8.8143 4.3891 -0.5216 C 0 0 0 0 0 0 8.6156 4.0856 0.8397 C 0 0 0 0 0 0 7.3144 3.9035 1.3397 C 0 0 0 0 0 0 10.1191 4.8725 -0.9833 C 0 0 0 0 0 0 11.1289 3.9307 -1.2788 C 0 0 0 0 0 0 12.4051 4.3473 -1.6986 C 0 0 0 0 0 0 12.6824 5.7190 -1.8229 C 0 0 0 0 0 0 11.6804 6.6623 -1.5280 C 0 0 0 0 0 0 10.3915 6.2660 -1.1074 C 0 0 0 0 0 0 9.4059 7.3443 -0.8366 C 0 0 0 0 0 0 8.7283 9.2160 -0.1714 N 0 0 0 0 0 0 8.0592 8.8911 -1.2862 N 0 0 0 0 0 0 8.4356 7.6739 -1.7031 N 0 0 0 0 0 0 7.2689 5.9453 5.5633 C 0 0 0 0 0 0 8.6487 8.5534 4.7006 C 0 0 0 0 0 0 9.9502 8.7740 4.1939 C 0 0 0 0 0 0 10.9142 9.4265 4.9783 C 0 0 0 0 0 0 10.5567 9.8571 6.2650 C 0 0 0 0 0 0 9.2458 9.6308 6.7286 C 0 0 0 0 0 0 8.3124 8.9975 5.9584 N 0 3 0 0 0 0 7.1230 8.8328 6.4194 O 0 5 0 0 0 0 3.4826 10.0757 -3.7697 H 0 0 0 0 0 0 2.4175 9.1037 -4.7781 H 0 0 0 0 0 0 1.9366 9.5122 -3.1342 H 0 0 0 0 0 0 4.2828 7.6982 -3.9260 H 0 0 0 0 0 0 2.7530 7.1324 -3.2987 H 0 0 0 0 0 0 3.1846 8.3751 -1.1512 H 0 0 0 0 0 0 4.7124 8.9357 -1.7952 H 0 0 0 0 0 0 5.5352 6.5897 -1.9550 H 0 0 0 0 0 0 3.9907 5.9898 -1.3700 H 0 0 0 0 0 0 7.7927 9.3464 2.2764 H 0 0 0 0 0 0 4.0555 4.3846 0.3843 H 0 0 0 0 0 0 4.6889 4.1986 2.0343 H 0 0 0 0 0 0 5.5915 4.1966 -1.5989 H 0 0 0 0 0 0 7.8774 4.5020 -2.4614 H 0 0 0 0 0 0 9.4532 4.1160 1.5211 H 0 0 0 0 0 0 7.1701 3.8333 2.4072 H 0 0 0 0 0 0 10.9173 2.8760 -1.1805 H 0 0 0 0 0 0 13.1679 3.6165 -1.9247 H 0 0 0 0 0 0 13.6576 6.0520 -2.1466 H 0 0 0 0 0 0 11.8841 7.7190 -1.6269 H 0 0 0 0 0 0 8.2978 6.1021 5.8853 H 0 0 0 0 0 0 6.6026 6.2936 6.3526 H 0 0 0 0 0 0 7.1198 4.8715 5.4470 H 0 0 0 0 0 0 10.2094 8.4443 3.1936 H 0 0 0 0 0 0 11.9106 9.5975 4.5912 H 0 0 0 0 0 0 11.2753 10.3664 6.8919 H 0 0 0 0 0 0 8.8786 9.9384 7.6968 H 0 0 0 0 0 0 9.5705 8.2263 0.1634 N 0 5 0 0 0 0 5.9664 7.9945 0.5216 N 0 3 0 0 0 0 6.4792 8.5865 -0.1434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 12 1 0 0 0 5 66 2 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 6 66 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 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 13 14 1 0 0 0 13 48 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 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 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 65 1 0 0 0 27 28 2 0 0 0 27 65 1 0 0 0 28 29 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 66 67 1 0 0 0 M CHG 4 36 1 37 -1 65 -1 66 1 M END > ZINC03937351 > -44.8417 > 7.00048e-05 > 1 $$$$ ZINC03937425 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 5.1508 5.6935 -7.5755 C 0 0 0 0 0 0 6.3423 6.5970 -7.6364 C 0 0 0 0 0 0 7.0530 7.1768 -6.5544 C 0 0 0 0 0 0 8.0330 7.9087 -7.0251 N 0 0 0 0 0 0 7.9101 7.7792 -8.3736 N 0 0 0 0 0 0 6.8855 6.9747 -8.7669 N 0 0 0 0 0 0 8.7823 8.4259 -9.2944 C 0 0 0 0 0 0 9.8275 9.2607 -8.8321 C 0 0 0 0 0 0 10.6910 9.9008 -9.7434 C 0 0 0 0 0 0 10.5191 9.7133 -11.1280 C 0 0 0 0 0 0 9.4829 8.8856 -11.6005 C 0 0 0 0 0 0 8.6196 8.2458 -10.6887 C 0 0 0 0 0 0 6.7901 7.0096 -5.0873 C 0 0 0 0 0 0 5.4401 7.3231 -4.7722 O 0 0 0 0 0 0 5.0069 7.1156 -3.4807 C 0 0 0 0 0 0 3.6344 7.3137 -3.2304 C 0 0 0 0 0 0 3.0995 7.1107 -1.9440 C 0 0 0 0 0 0 3.9358 6.7068 -0.8845 C 0 0 0 0 0 0 5.3116 6.5186 -1.1212 C 0 0 0 0 0 0 5.8461 6.7195 -2.4087 C 0 0 0 0 0 0 3.3516 6.4792 0.5048 C 0 0 0 0 0 0 2.2410 5.5165 0.5662 N 0 0 0 0 0 0 1.0176 5.9959 1.2295 C 0 0 0 0 0 0 1.1956 5.8722 2.7342 C 0 0 0 0 0 0 1.0227 4.7354 3.2227 O 0 0 0 0 0 0 2.3530 4.2346 0.0132 C 0 0 0 0 0 0 3.3636 3.7644 -0.5210 O 0 0 0 0 0 0 1.1940 3.5449 0.1500 O 0 0 0 0 0 0 1.1324 2.2012 -0.1140 C 0 0 0 0 0 0 0.8463 1.3182 0.9439 C 0 0 0 0 0 0 0.7381 -0.0651 0.7038 C 0 0 0 0 0 0 0.9040 -0.5874 -0.5948 C 0 0 0 0 0 0 1.1764 0.3066 -1.6610 C 0 0 0 0 0 0 1.2823 1.6907 -1.4213 C 0 0 0 0 0 0 0.7836 -1.9525 -0.7398 O 0 0 0 0 0 0 0.9912 -2.5074 -2.0296 C 0 0 0 0 0 0 4.2908 6.2131 -7.1525 H 0 0 0 0 0 0 4.8667 5.3318 -8.5638 H 0 0 0 0 0 0 5.3495 4.8246 -6.9483 H 0 0 0 0 0 0 9.9697 9.4142 -7.7721 H 0 0 0 0 0 0 11.4844 10.5361 -9.3771 H 0 0 0 0 0 0 11.1809 10.2046 -11.8268 H 0 0 0 0 0 0 9.3476 8.7402 -12.6624 H 0 0 0 0 0 0 7.8279 7.6138 -11.0641 H 0 0 0 0 0 0 7.4552 7.6544 -4.5105 H 0 0 0 0 0 0 7.0057 5.9790 -4.8019 H 0 0 0 0 0 0 2.9830 7.6191 -4.0352 H 0 0 0 0 0 0 2.0443 7.2601 -1.7659 H 0 0 0 0 0 0 5.9577 6.2050 -0.3142 H 0 0 0 0 0 0 6.9039 6.5578 -2.5415 H 0 0 0 0 0 0 3.0534 7.4463 0.9120 H 0 0 0 0 0 0 4.1307 6.1139 1.1754 H 0 0 0 0 0 0 0.8436 7.0428 0.9828 H 0 0 0 0 0 0 0.1042 5.4810 0.9352 H 0 0 0 0 0 0 0.7161 1.7145 1.9428 H 0 0 0 0 0 0 0.5262 -0.7305 1.5271 H 0 0 0 0 0 0 1.3088 -0.0405 -2.6732 H 0 0 0 0 0 0 1.4911 2.3658 -2.2380 H 0 0 0 0 0 0 1.9949 -2.2926 -2.3989 H 0 0 0 0 0 0 0.8845 -3.5906 -1.9762 H 0 0 0 0 0 0 0.2549 -2.1382 -2.7447 H 0 0 0 0 0 0 1.5462 6.9001 3.3500 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 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 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 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 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 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 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 26 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 62 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03937425 > -10.9016 > 7.85998e-05 > 1 $$$$ ZINC03937432 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.0374 6.0216 2.1820 C 0 0 0 0 0 0 -1.2377 5.7595 0.8892 C 0 0 1 0 0 0 -0.2463 6.1734 1.0852 H 0 0 0 0 0 0 -1.0568 4.2595 0.6671 C 0 0 0 0 0 0 -2.0944 3.4935 0.0978 C 0 0 0 0 0 0 -1.9274 2.1102 -0.1035 C 0 0 0 0 0 0 -0.7267 1.4681 0.2585 C 0 0 0 0 0 0 0.3140 2.2412 0.8328 C 0 0 0 0 0 0 0.1457 3.6246 1.0364 C 0 0 0 0 0 0 -0.6500 0.1127 0.0248 O 0 0 0 0 0 0 0.5543 -0.5570 0.3767 C 0 0 0 0 0 0 0.3533 -2.0012 0.0422 C 0 0 0 0 0 0 -0.5370 -2.7979 0.6985 N 0 0 0 0 0 0 -0.3790 -3.9548 0.0585 C 0 0 0 0 0 0 0.5695 -3.9073 -0.9114 O 0 0 0 0 0 0 1.0605 -2.5940 -0.9133 N 0 0 0 0 0 0 -1.0822 -5.2164 0.2953 C 0 0 0 0 0 0 -2.0875 -5.2845 1.2856 C 0 0 0 0 0 0 -2.7748 -6.4910 1.5253 C 0 0 0 0 0 0 -2.4612 -7.6404 0.7748 C 0 0 0 0 0 0 -1.4613 -7.5825 -0.2150 C 0 0 0 0 0 0 -0.7746 -6.3753 -0.4542 C 0 0 0 0 0 0 -1.7066 6.4697 -0.3239 N 0 0 0 0 0 0 -3.0766 7.0246 -0.3694 C 0 0 0 0 0 0 -3.0752 8.4754 0.1003 C 0 0 0 0 0 0 -2.3341 9.2694 -0.5198 O 0 0 0 0 0 0 -0.8686 6.5045 -1.4510 C 0 0 0 0 0 0 0.2894 6.0719 -1.4984 O 0 0 0 0 0 0 -1.4825 7.0921 -2.5052 O 0 0 0 0 0 0 -0.7467 7.5804 -3.5511 C 0 0 0 0 0 0 -0.5717 8.9723 -3.6626 C 0 0 0 0 0 0 0.1418 9.5160 -4.7478 C 0 0 0 0 0 0 0.6804 8.6676 -5.7481 C 0 0 0 0 0 0 0.4834 7.2759 -5.6375 C 0 0 0 0 0 0 -0.2308 6.7317 -4.5521 C 0 0 0 0 0 0 1.3905 9.1131 -6.8419 O 0 0 0 0 0 0 1.6237 10.5087 -6.9585 C 0 0 0 0 0 0 -2.1328 7.0887 2.3849 H 0 0 0 0 0 0 -3.0381 5.5931 2.1460 H 0 0 0 0 0 0 -1.5320 5.5799 3.0400 H 0 0 0 0 0 0 -3.0213 3.9724 -0.1840 H 0 0 0 0 0 0 -2.7302 1.5362 -0.5413 H 0 0 0 0 0 0 1.2557 1.8053 1.1256 H 0 0 0 0 0 0 0.9479 4.2047 1.4683 H 0 0 0 0 0 0 1.4020 -0.1581 -0.1831 H 0 0 0 0 0 0 0.7595 -0.4632 1.4439 H 0 0 0 0 0 0 -2.3317 -4.4024 1.8616 H 0 0 0 0 0 0 -3.5431 -6.5317 2.2841 H 0 0 0 0 0 0 -2.9890 -8.5655 0.9576 H 0 0 0 0 0 0 -1.2211 -8.4635 -0.7926 H 0 0 0 0 0 0 -0.0100 -6.3419 -1.2173 H 0 0 0 0 0 0 -3.5358 6.9838 -1.3558 H 0 0 0 0 0 0 -3.7546 6.4476 0.2548 H 0 0 0 0 0 0 -0.9900 9.6168 -2.8987 H 0 0 0 0 0 0 0.2555 10.5878 -4.7835 H 0 0 0 0 0 0 0.8851 6.6189 -6.3938 H 0 0 0 0 0 0 -0.3759 5.6644 -4.4775 H 0 0 0 0 0 0 0.6881 11.0628 -7.0455 H 0 0 0 0 0 0 2.1926 10.8900 -6.1093 H 0 0 0 0 0 0 2.2063 10.7023 -7.8590 H 0 0 0 0 0 0 -3.8062 8.7603 1.0714 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 16 2 0 0 0 12 13 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 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 1 0 0 0 23 27 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 25 61 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03937432 > 2_S_23_4_1_3 > -5.06168 > 7.73943e-05 > 1 > 2_S_23_4_1_3 $$$$ ZINC03937870 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 2.2386 1.7065 7.3084 C 0 0 0 0 0 0 1.1436 2.6866 6.8536 C 0 0 0 0 0 0 1.6160 4.1354 7.0468 C 0 0 0 0 0 0 0.7109 2.4517 5.3872 C 0 0 0 0 0 0 0.0744 1.0771 5.0663 C 0 0 1 0 0 0 0.7980 0.2923 5.2939 H 0 0 0 0 0 0 -1.2063 0.7507 5.8417 C 0 0 0 0 0 0 -2.3132 0.9950 5.3550 O 0 0 0 0 0 0 -1.0739 0.2010 7.0495 N 0 0 0 0 0 0 -2.2094 -0.0552 7.8232 N 0 0 0 0 0 0 -2.0682 -0.4603 9.0885 C 0 0 0 0 0 0 -0.9570 -0.6577 9.5802 O 0 0 0 0 0 0 -3.2931 -0.6987 9.8805 C 0 0 0 0 0 0 -3.4446 -1.2970 11.1041 C 0 0 0 0 0 0 -4.7995 -1.3296 11.5499 C 0 0 0 0 0 0 -5.6762 -0.7384 10.6733 C 0 0 0 0 0 0 -4.8336 -0.1497 9.2556 S 0 0 0 0 0 0 -7.1271 -0.6227 10.8116 C 0 0 0 0 0 0 -7.7673 -1.4016 11.5892 N 0 0 0 0 0 0 -9.1516 -1.1745 11.5788 O 0 0 0 0 0 0 -9.7610 -2.0926 12.4743 C 0 0 0 0 0 0 -11.2706 -1.9324 12.5250 C 0 0 0 0 0 0 -11.9703 -1.3597 11.4409 C 0 0 0 0 0 0 -13.3722 -1.2310 11.4891 C 0 0 0 0 0 0 -14.0824 -1.6796 12.6194 C 0 0 0 0 0 0 -13.3901 -2.2588 13.7002 C 0 0 0 0 0 0 -11.9879 -2.3873 13.6518 C 0 0 0 0 0 0 -7.8173 0.4732 10.0009 C 0 0 0 0 0 0 -0.2211 0.9864 3.6439 N 0 0 0 0 0 0 0.6451 0.5661 2.6632 C 0 0 0 0 0 0 1.8216 0.2479 2.8214 O 0 0 0 0 0 0 -0.0061 0.5534 1.5025 O 0 0 0 0 0 0 0.6852 0.1507 0.3313 C 0 0 0 0 0 0 -0.1996 0.1988 -0.9001 C 0 0 0 0 0 0 -1.5191 -0.2993 -0.8503 C 0 0 0 0 0 0 -2.3321 -0.2687 -2.0004 C 0 0 0 0 0 0 -1.8266 0.2548 -3.2063 C 0 0 0 0 0 0 -0.5077 0.7458 -3.2621 C 0 0 0 0 0 0 0.3052 0.7154 -2.1117 C 0 0 0 0 0 0 3.1222 1.7763 6.6726 H 0 0 0 0 0 0 2.5523 1.9168 8.3316 H 0 0 0 0 0 0 1.8984 0.6719 7.2890 H 0 0 0 0 0 0 0.2787 2.5549 7.5045 H 0 0 0 0 0 0 0.8337 4.8460 6.7774 H 0 0 0 0 0 0 1.8854 4.3283 8.0858 H 0 0 0 0 0 0 2.4895 4.3553 6.4318 H 0 0 0 0 0 0 1.5786 2.5993 4.7421 H 0 0 0 0 0 0 -0.0004 3.2296 5.1040 H 0 0 0 0 0 0 -0.2199 -0.0087 7.5521 H 0 0 0 0 0 0 -3.0631 0.1474 7.3178 H 0 0 0 0 0 0 -2.6296 -1.7098 11.6817 H 0 0 0 0 0 0 -5.0856 -1.7778 12.4910 H 0 0 0 0 0 0 -9.5372 -3.1172 12.1715 H 0 0 0 0 0 0 -9.3563 -1.9507 13.4783 H 0 0 0 0 0 0 -11.4306 -1.0163 10.5699 H 0 0 0 0 0 0 -13.9016 -0.7886 10.6578 H 0 0 0 0 0 0 -15.1576 -1.5808 12.6562 H 0 0 0 0 0 0 -13.9347 -2.6055 14.5664 H 0 0 0 0 0 0 -11.4642 -2.8353 14.4837 H 0 0 0 0 0 0 -8.2176 0.0571 9.0770 H 0 0 0 0 0 0 -8.6378 0.9226 10.5606 H 0 0 0 0 0 0 -7.1346 1.2853 9.7567 H 0 0 0 0 0 0 -1.1765 1.1579 3.3626 H 0 0 0 0 0 0 1.0566 -0.8677 0.4552 H 0 0 0 0 0 0 1.5522 0.7960 0.1811 H 0 0 0 0 0 0 -1.9100 -0.7032 0.0727 H 0 0 0 0 0 0 -3.3432 -0.6473 -1.9572 H 0 0 0 0 0 0 -2.4502 0.2784 -4.0885 H 0 0 0 0 0 0 -0.1193 1.1453 -4.1879 H 0 0 0 0 0 0 1.3168 1.0915 -2.1621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 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 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03937870 > 5_S_29_7_4_6 > -29.762 > 5.92658e-05 > 1 > 5_S_29_7_4_6 $$$$ ZINC03937873 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.7892 0.7940 -2.2119 C 0 0 0 0 0 0 -7.2826 2.1600 -2.7071 C 0 0 1 0 0 0 -8.3022 2.0216 -3.0712 H 0 0 0 0 0 0 -7.3259 3.1825 -1.6077 C 0 0 0 0 0 0 -8.4280 3.8314 -1.1107 C 0 0 0 0 0 0 -8.1140 4.7752 -0.0876 C 0 0 0 0 0 0 -6.7754 4.8346 0.1990 C 0 0 0 0 0 0 -5.8717 3.7167 -0.7990 S 0 0 0 0 0 0 -6.0385 5.6997 1.1435 C 0 0 0 0 0 0 -6.5773 6.6830 1.6505 O 0 0 0 0 0 0 -4.7807 5.3596 1.4352 N 0 0 0 0 0 0 -3.9668 6.2543 2.1406 N 0 0 0 0 0 0 -2.5901 6.2804 2.0586 C 0 0 0 0 0 0 -1.8633 7.1655 2.4964 O 0 0 0 0 0 0 -2.1580 5.1914 1.3981 O 0 0 0 0 0 0 -0.7796 5.0538 1.0807 C 0 0 0 0 0 0 -0.4021 5.8193 -0.2034 C 0 0 2 0 0 0 -1.1397 5.3226 -1.4441 C 0 0 0 0 0 0 -2.5234 5.3789 -1.6985 C 0 0 0 0 0 0 -3.0068 4.8427 -2.9113 C 0 0 0 0 0 0 -2.1161 4.2704 -3.8493 C 0 0 0 0 0 0 -0.7272 4.2451 -3.5970 C 0 0 0 0 0 0 -0.2565 4.7822 -2.3857 C 0 0 0 0 0 0 1.0989 4.9186 -1.8723 C 0 0 0 0 0 0 1.0342 5.5352 -0.6180 C 0 0 0 0 0 0 2.2010 5.8210 0.1147 C 0 0 0 0 0 0 3.4473 5.4626 -0.4445 C 0 0 0 0 0 0 3.5134 4.8341 -1.7108 C 0 0 0 0 0 0 2.3345 4.5579 -2.4382 C 0 0 0 0 0 0 -6.5032 2.5718 -3.8748 N 0 0 0 0 0 0 -6.5006 3.8326 -4.4433 C 0 0 0 0 0 0 -7.2361 4.7766 -4.1640 O 0 0 0 0 0 0 -5.5440 3.8651 -5.3709 O 0 0 0 0 0 0 -5.3153 5.0714 -6.0826 C 0 0 0 0 0 0 -4.0273 5.0148 -6.8795 C 0 0 0 0 0 0 -3.0562 6.0267 -6.7286 C 0 0 0 0 0 0 -1.8547 5.9689 -7.4615 C 0 0 0 0 0 0 -1.6239 4.9035 -8.3533 C 0 0 0 0 0 0 -2.5950 3.8958 -8.5126 C 0 0 0 0 0 0 -3.7955 3.9522 -7.7776 C 0 0 0 0 0 0 -7.4115 0.4321 -1.3927 H 0 0 0 0 0 0 -6.8265 0.0460 -3.0045 H 0 0 0 0 0 0 -5.7627 0.8453 -1.8476 H 0 0 0 0 0 0 -9.4390 3.6794 -1.4597 H 0 0 0 0 0 0 -8.8643 5.3867 0.3926 H 0 0 0 0 0 0 -4.2510 4.5972 1.0365 H 0 0 0 0 0 0 -4.4905 7.0337 2.5209 H 0 0 0 0 0 0 -0.5749 3.9922 0.9416 H 0 0 0 0 0 0 -0.1605 5.3798 1.9179 H 0 0 0 0 0 0 -0.5470 6.8940 -0.0872 H 0 0 0 0 0 0 -3.2026 5.8230 -0.9863 H 0 0 0 0 0 0 -4.0653 4.8728 -3.1236 H 0 0 0 0 0 0 -2.4977 3.8618 -4.7738 H 0 0 0 0 0 0 -0.0426 3.8279 -4.3205 H 0 0 0 0 0 0 2.1467 6.3026 1.0806 H 0 0 0 0 0 0 4.3579 5.6712 0.0986 H 0 0 0 0 0 0 4.4739 4.5671 -2.1270 H 0 0 0 0 0 0 2.3803 4.0853 -3.4081 H 0 0 0 0 0 0 -5.8229 1.9343 -4.2555 H 0 0 0 0 0 0 -6.1488 5.2593 -6.7604 H 0 0 0 0 0 0 -5.2675 5.9114 -5.3872 H 0 0 0 0 0 0 -3.2232 6.8434 -6.0407 H 0 0 0 0 0 0 -1.1095 6.7416 -7.3372 H 0 0 0 0 0 0 -0.7021 4.8602 -8.9156 H 0 0 0 0 0 0 -2.4187 3.0793 -9.1980 H 0 0 0 0 0 0 -4.5380 3.1764 -7.8984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 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 48 1 0 0 0 16 49 1 0 0 0 17 25 1 0 0 0 17 18 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 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 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 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC03937873 > 2_S_30_4_1_3 > 17_ANS_16_18_25_50 > -32.7903 > 8.76774e-05 > 1 > 2_S_30_4_1_3 > 17_ANS_16_18_25_50 $$$$ ZINC03938299 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.6238 0.1603 -1.3858 C 0 0 0 0 0 0 -1.5580 -0.4052 -2.3087 C 0 0 0 0 0 0 -1.9154 -1.4052 -3.2383 C 0 0 0 0 0 0 -0.9498 -1.9558 -4.1017 C 0 0 0 0 0 0 0.3830 -1.5101 -4.0395 C 0 0 0 0 0 0 0.7466 -0.5123 -3.1162 C 0 0 0 0 0 0 -0.2159 0.0486 -2.2503 C 0 0 0 0 0 0 0.2236 1.1280 -1.2719 C 0 0 0 0 0 0 0.6804 0.5541 0.0801 C 0 0 0 0 0 0 0.9224 1.6228 1.1672 C 0 0 1 0 0 0 0.0481 2.2701 1.2496 H 0 0 0 0 0 0 1.1641 1.0342 2.5618 C 0 0 0 0 0 0 2.3344 1.1195 3.0134 O 0 0 0 0 0 0 2.1020 2.4231 0.8988 N 0 0 0 0 0 0 2.1896 3.5883 0.2647 C 0 0 0 0 0 0 1.2855 4.0289 -0.4569 O 0 0 0 0 0 0 3.5118 4.3145 0.4060 C 0 0 0 0 0 0 4.2383 4.1979 1.6163 C 0 0 0 0 0 0 5.4602 4.8727 1.7954 C 0 0 0 0 0 0 5.9739 5.6820 0.7672 C 0 0 0 0 0 0 5.2632 5.8224 -0.4384 C 0 0 0 0 0 0 4.0301 5.1545 -0.6253 C 0 0 0 0 0 0 3.3062 5.2718 -1.8387 N 0 0 0 0 0 0 3.1168 6.3379 -2.6219 C 0 0 0 0 0 0 3.9097 7.2667 -2.7644 O 0 0 0 0 0 0 1.8943 6.2434 -3.4460 C 0 0 0 0 0 0 1.5473 6.8172 -4.6422 C 0 0 0 0 0 0 0.2263 6.3530 -4.9644 C 0 0 0 0 0 0 -0.6678 6.5622 -6.0404 C 0 0 0 0 0 0 -1.9359 5.9440 -6.0667 C 0 0 0 0 0 0 -2.3383 5.1012 -5.0120 C 0 0 0 0 0 0 -1.4712 4.8774 -3.9266 C 0 0 0 0 0 0 -0.2100 5.4963 -3.9114 C 0 0 0 0 0 0 0.8248 5.4671 -3.0033 N 0 0 0 0 0 0 0.8000 5.0024 -2.0959 H 0 0 0 0 0 0 -2.8260 1.2025 -1.6324 H 0 0 0 0 0 0 -3.5587 -0.3934 -1.4698 H 0 0 0 0 0 0 -2.3032 0.1074 -0.3450 H 0 0 0 0 0 0 -2.9346 -1.7587 -3.2905 H 0 0 0 0 0 0 -1.2309 -2.7229 -4.8077 H 0 0 0 0 0 0 1.1282 -1.9337 -4.6962 H 0 0 0 0 0 0 1.7728 -0.1777 -3.0689 H 0 0 0 0 0 0 -0.5794 1.8490 -1.1229 H 0 0 0 0 0 0 1.0392 1.6916 -1.7240 H 0 0 0 0 0 0 1.5738 -0.0575 -0.0483 H 0 0 0 0 0 0 -0.0876 -0.1257 0.4513 H 0 0 0 0 0 0 2.8123 2.1400 1.5758 H 0 0 0 0 0 0 3.8585 3.5869 2.4259 H 0 0 0 0 0 0 5.9998 4.7657 2.7255 H 0 0 0 0 0 0 6.9129 6.1977 0.9023 H 0 0 0 0 0 0 5.6783 6.4454 -1.2173 H 0 0 0 0 0 0 2.5687 4.5911 -1.9455 H 0 0 0 0 0 0 2.1578 7.4837 -5.2323 H 0 0 0 0 0 0 -0.3677 7.2061 -6.8524 H 0 0 0 0 0 0 -2.6022 6.1159 -6.9001 H 0 0 0 0 0 0 -3.3089 4.6260 -5.0348 H 0 0 0 0 0 0 -1.7670 4.2308 -3.1135 H 0 0 0 0 0 0 0.1867 0.5275 3.1461 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 12 58 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 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 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 58 -1 M END > ZINC03938299 > 10_S_14_12_9_11 > -37.4238 > 8.95716e-05 > 1 > 10_S_14_12_9_11 $$$$ ZINC03938304 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.3260 1.0045 -3.1564 C 0 0 0 0 0 0 -2.0607 0.9656 -2.5161 O 0 0 0 0 0 0 -1.1842 -0.0490 -2.8429 C 0 0 0 0 0 0 -1.4801 -1.0509 -3.8028 C 0 0 0 0 0 0 -0.5440 -2.0575 -4.1060 C 0 0 0 0 0 0 0.7029 -2.0765 -3.4580 C 0 0 0 0 0 0 1.0089 -1.0890 -2.5052 C 0 0 0 0 0 0 0.0729 -0.0810 -2.1880 C 0 0 0 0 0 0 0.4506 0.9752 -1.1557 C 0 0 0 0 0 0 0.8528 0.3900 0.2125 C 0 0 0 0 0 0 1.0420 1.4432 1.3269 C 0 0 1 0 0 0 0.1257 2.0236 1.4450 H 0 0 0 0 0 0 1.3629 0.8302 2.6960 C 0 0 0 0 0 0 2.5352 0.9888 3.1227 O 0 0 0 0 0 0 2.1556 2.3355 1.0611 N 0 0 0 0 0 0 2.1456 3.5122 0.4421 C 0 0 0 0 0 0 1.1959 3.8973 -0.2509 O 0 0 0 0 0 0 3.4173 4.3261 0.5517 C 0 0 0 0 0 0 4.1641 4.2840 1.7536 C 0 0 0 0 0 0 5.3360 5.0491 1.9035 C 0 0 0 0 0 0 5.7767 5.8741 0.8535 C 0 0 0 0 0 0 5.0449 5.9375 -0.3462 C 0 0 0 0 0 0 3.8631 5.1766 -0.5039 C 0 0 0 0 0 0 3.1267 5.2052 -1.7150 N 0 0 0 0 0 0 2.8248 6.2395 -2.5050 C 0 0 0 0 0 0 3.5208 7.2406 -2.6637 O 0 0 0 0 0 0 1.6117 6.0118 -3.3172 C 0 0 0 0 0 0 1.2008 6.5246 -4.5208 C 0 0 0 0 0 0 -0.0682 5.9221 -4.8241 C 0 0 0 0 0 0 -0.9855 6.0179 -5.8968 C 0 0 0 0 0 0 -2.1837 5.2724 -5.9020 C 0 0 0 0 0 0 -2.4905 4.4121 -4.8293 C 0 0 0 0 0 0 -1.5983 4.2990 -3.7473 C 0 0 0 0 0 0 -0.4085 5.0456 -3.7523 C 0 0 0 0 0 0 0.6272 5.1425 -2.8506 N 0 0 0 0 0 0 0.6486 4.7027 -1.9298 H 0 0 0 0 0 0 -3.2216 1.1292 -4.2350 H 0 0 0 0 0 0 -3.9072 0.1057 -2.9466 H 0 0 0 0 0 0 -3.8906 1.8574 -2.7801 H 0 0 0 0 0 0 -2.4231 -1.0700 -4.3252 H 0 0 0 0 0 0 -0.7832 -2.8146 -4.8375 H 0 0 0 0 0 0 1.4251 -2.8461 -3.6877 H 0 0 0 0 0 0 1.9698 -1.1072 -2.0119 H 0 0 0 0 0 0 -0.3652 1.6819 -1.0083 H 0 0 0 0 0 0 1.2765 1.5525 -1.5689 H 0 0 0 0 0 0 1.7589 -0.2095 0.1268 H 0 0 0 0 0 0 0.0707 -0.2975 0.5391 H 0 0 0 0 0 0 2.8986 2.0892 1.7172 H 0 0 0 0 0 0 3.8368 3.6620 2.5777 H 0 0 0 0 0 0 5.8931 5.0000 2.8279 H 0 0 0 0 0 0 6.6769 6.4596 0.9668 H 0 0 0 0 0 0 5.4032 6.5714 -1.1443 H 0 0 0 0 0 0 2.4556 4.4575 -1.8090 H 0 0 0 0 0 0 1.7375 7.2372 -5.1285 H 0 0 0 0 0 0 -0.7577 6.6738 -6.7225 H 0 0 0 0 0 0 -2.8691 5.3601 -6.7329 H 0 0 0 0 0 0 -3.4068 3.8395 -4.8352 H 0 0 0 0 0 0 -1.8160 3.6377 -2.9203 H 0 0 0 0 0 0 0.4462 0.2243 3.2840 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 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 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 13 59 1 0 0 0 15 16 1 0 0 0 15 48 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 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 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 59 -1 M END > ZINC03938304 > 11_S_15_13_10_12 > -33.496 > 5.67659e-05 > 1 > 11_S_15_13_10_12 $$$$ ZINC03939745 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 2.3506 7.5045 -2.5107 C 0 0 0 0 0 0 2.6063 6.7824 -1.1985 C 0 0 0 0 0 0 3.4092 5.4723 -1.2166 C 0 0 1 0 0 0 3.0486 4.5523 -0.0112 C 0 0 1 0 0 0 3.9614 3.9887 0.1739 H 0 0 0 0 0 0 2.8176 5.3950 1.2523 C 0 0 0 0 0 0 2.4255 6.6980 1.1451 C 0 0 0 0 0 0 2.1889 7.2913 -0.1063 N 0 0 0 0 0 0 2.1621 7.6304 2.3178 C 0 0 0 0 0 0 3.1211 4.7385 2.5650 C 0 0 0 0 0 0 3.3324 5.3299 3.6249 O 0 0 0 0 0 0 3.1676 3.3972 2.4650 O 0 0 0 0 0 0 3.4169 2.6035 3.6101 C 0 0 0 0 0 0 3.2310 1.1310 3.2254 C 0 0 0 0 0 0 3.4632 0.1782 4.4058 C 0 0 0 0 0 0 3.2398 -1.2732 4.0229 C 0 0 0 0 0 0 1.9592 -1.8515 4.1009 C 0 0 0 0 0 0 1.8046 -3.1983 3.7344 C 0 0 0 0 0 0 2.9366 -3.9122 3.3062 C 0 0 0 0 0 0 4.1649 -3.3667 3.2285 N 0 0 0 0 0 0 4.3095 -2.0757 3.5800 C 0 0 0 0 0 0 1.8995 3.5599 -0.2743 C 0 0 0 0 0 0 0.5637 4.0261 -0.2642 C 0 0 0 0 0 0 -0.5099 3.1446 -0.4906 C 0 0 0 0 0 0 -0.2622 1.7806 -0.7257 C 0 0 0 0 0 0 1.0615 1.3041 -0.7406 C 0 0 0 0 0 0 2.1408 2.1826 -0.5222 C 0 0 0 0 0 0 3.7398 1.5300 -0.5833 Cl 0 0 0 0 0 0 3.4986 4.7594 -2.5802 C 0 0 0 0 0 0 4.5857 4.5597 -3.1216 O 0 0 0 0 0 0 2.3102 4.3840 -3.0810 O 0 0 0 0 0 0 2.2572 3.6115 -4.2660 C 0 0 0 0 0 0 0.8751 2.9541 -4.3449 C 0 0 0 0 0 0 0.7276 2.0203 -5.5534 C 0 0 0 0 0 0 -0.6130 1.3092 -5.5626 C 0 0 0 0 0 0 -0.8358 0.1836 -4.7476 C 0 0 0 0 0 0 -2.0940 -0.4385 -4.7868 C 0 0 0 0 0 0 -3.0774 0.0884 -5.6413 C 0 0 0 0 0 0 -2.8723 1.1642 -6.4243 N 0 0 0 0 0 0 -1.6653 1.7580 -6.3843 C 0 0 0 0 0 0 1.5735 6.9961 -3.0813 H 0 0 0 0 0 0 2.0163 8.5260 -2.3251 H 0 0 0 0 0 0 3.2599 7.5560 -3.1100 H 0 0 0 0 0 0 4.4320 5.7989 -1.0269 H 0 0 0 0 0 0 1.7313 8.5759 1.9863 H 0 0 0 0 0 0 1.4628 7.1802 3.0229 H 0 0 0 0 0 0 3.0902 7.8563 2.8437 H 0 0 0 0 0 0 4.4305 2.7837 3.9708 H 0 0 0 0 0 0 2.7262 2.8744 4.4103 H 0 0 0 0 0 0 2.2230 0.9901 2.8328 H 0 0 0 0 0 0 3.9149 0.8811 2.4132 H 0 0 0 0 0 0 4.4791 0.2960 4.7865 H 0 0 0 0 0 0 2.7962 0.4340 5.2304 H 0 0 0 0 0 0 1.1089 -1.2742 4.4337 H 0 0 0 0 0 0 0.8391 -3.6793 3.7803 H 0 0 0 0 0 0 2.8531 -4.9496 3.0177 H 0 0 0 0 0 0 5.3079 -1.6703 3.5036 H 0 0 0 0 0 0 0.3516 5.0704 -0.0837 H 0 0 0 0 0 0 -1.5246 3.5170 -0.4813 H 0 0 0 0 0 0 -1.0852 1.1022 -0.8983 H 0 0 0 0 0 0 1.2545 0.2575 -0.9249 H 0 0 0 0 0 0 2.4386 4.2484 -5.1324 H 0 0 0 0 0 0 3.0309 2.8416 -4.2513 H 0 0 0 0 0 0 0.7069 2.3865 -3.4300 H 0 0 0 0 0 0 0.1037 3.7246 -4.3738 H 0 0 0 0 0 0 0.8484 2.5842 -6.4797 H 0 0 0 0 0 0 1.5199 1.2702 -5.5456 H 0 0 0 0 0 0 -0.0577 -0.1951 -4.1008 H 0 0 0 0 0 0 -2.3054 -1.3044 -4.1775 H 0 0 0 0 0 0 -4.0556 -0.3661 -5.6966 H 0 0 0 0 0 0 -1.5376 2.6190 -7.0240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 45 1 0 0 0 9 46 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 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 71 1 0 0 0 M END > ZINC03939745 > 4_S_22_6_3_5 > -27.4772 > 7.55787e-05 > 1 > 3_R_29_2_4_44 > 4_S_22_6_3_5 $$$$ ZINC03939745 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 0.9614 6.2788 -2.4039 C 0 0 0 0 0 0 1.5919 5.6145 -1.1879 C 0 0 0 0 0 0 2.3197 4.4618 -1.2085 C 0 0 0 0 0 0 2.9326 3.8924 0.0728 C 0 0 1 0 0 0 3.9574 3.6313 -0.1828 H 0 0 0 0 0 0 3.0933 4.9852 1.1796 C 0 0 1 0 0 0 2.0286 6.0967 1.0753 C 0 0 0 0 0 0 1.3839 6.3275 0.0004 N 0 0 0 0 0 0 1.7989 7.0065 2.2705 C 0 0 0 0 0 0 3.3294 4.3922 2.5881 C 0 0 0 0 0 0 2.4844 4.4225 3.4854 O 0 0 0 0 0 0 4.5278 3.7855 2.6938 O 0 0 0 0 0 0 4.8484 3.0548 3.8714 C 0 0 0 0 0 0 4.2731 1.6316 3.7837 C 0 0 0 0 0 0 4.4737 0.8073 5.0606 C 0 0 0 0 0 0 3.8498 -0.5711 4.9366 C 0 0 0 0 0 0 2.4543 -0.7380 5.0157 C 0 0 0 0 0 0 1.9210 -2.0298 4.8794 C 0 0 0 0 0 0 2.8046 -3.1025 4.6730 C 0 0 0 0 0 0 4.1401 -2.9518 4.5957 N 0 0 0 0 0 0 4.6481 -1.7123 4.7257 C 0 0 0 0 0 0 2.2006 2.6180 0.5321 C 0 0 0 0 0 0 0.8421 2.7096 0.9151 C 0 0 0 0 0 0 0.1433 1.5757 1.3696 C 0 0 0 0 0 0 0.7941 0.3311 1.4405 C 0 0 0 0 0 0 2.1403 0.2232 1.0467 C 0 0 0 0 0 0 2.8456 1.3535 0.5889 C 0 0 0 0 0 0 4.4970 1.1405 0.1248 Cl 0 0 0 0 0 0 2.5803 3.6568 -2.4377 C 0 0 0 0 0 0 3.6330 3.0490 -2.6380 O 0 0 0 0 0 0 1.5484 3.6386 -3.2995 O 0 0 0 0 0 0 1.6522 2.8907 -4.4979 C 0 0 0 0 0 0 0.3529 3.0423 -5.2975 C 0 0 0 0 0 0 0.3827 2.2537 -6.6145 C 0 0 0 0 0 0 -0.9025 2.4047 -7.4075 C 0 0 0 0 0 0 -2.0255 1.6061 -7.1213 C 0 0 0 0 0 0 -3.1904 1.7831 -7.8852 C 0 0 0 0 0 0 -3.1852 2.7501 -8.9047 C 0 0 0 0 0 0 -2.1151 3.5170 -9.1861 N 0 0 0 0 0 0 -1.0004 3.3449 -8.4520 C 0 0 0 0 0 0 0.0743 5.7304 -2.7217 H 0 0 0 0 0 0 0.6538 7.3012 -2.1804 H 0 0 0 0 0 0 1.6636 6.3255 -3.2366 H 0 0 0 0 0 0 4.0239 5.5021 0.9454 H 0 0 0 0 0 0 1.4188 7.9753 1.9447 H 0 0 0 0 0 0 1.0636 6.5674 2.9449 H 0 0 0 0 0 0 2.7252 7.1799 2.8178 H 0 0 0 0 0 0 5.9333 3.0091 3.9672 H 0 0 0 0 0 0 4.4774 3.5702 4.7589 H 0 0 0 0 0 0 3.2056 1.6878 3.5671 H 0 0 0 0 0 0 4.7324 1.1106 2.9444 H 0 0 0 0 0 0 5.5376 0.7108 5.2822 H 0 0 0 0 0 0 4.0247 1.3201 5.9125 H 0 0 0 0 0 0 1.8027 0.1098 5.1714 H 0 0 0 0 0 0 0.8561 -2.1991 4.9334 H 0 0 0 0 0 0 2.4282 -4.1090 4.5649 H 0 0 0 0 0 0 5.7227 -1.6290 4.6532 H 0 0 0 0 0 0 0.3290 3.6601 0.8725 H 0 0 0 0 0 0 -0.8920 1.6638 1.6672 H 0 0 0 0 0 0 0.2630 -0.5412 1.7929 H 0 0 0 0 0 0 2.6403 -0.7331 1.0995 H 0 0 0 0 0 0 2.5012 3.2471 -5.0833 H 0 0 0 0 0 0 1.8320 1.8406 -4.2620 H 0 0 0 0 0 0 -0.4857 2.7067 -4.6862 H 0 0 0 0 0 0 0.1805 4.0990 -5.5062 H 0 0 0 0 0 0 1.2228 2.5841 -7.2277 H 0 0 0 0 0 0 0.5506 1.1947 -6.4129 H 0 0 0 0 0 0 -1.9967 0.8717 -6.3296 H 0 0 0 0 0 0 -4.0736 1.1913 -7.6967 H 0 0 0 0 0 0 -4.0644 2.9118 -9.5108 H 0 0 0 0 0 0 -0.1624 3.9780 -8.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 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 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 44 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 45 1 0 0 0 9 46 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 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 71 1 0 0 0 M END > ZINC03939745 > 4_R_22_3_6_5 > 6_S_10_7_4_44 > -26.5792 > 9.6384e-05 > 1 > 4_R_22_3_6_5 > 6_S_10_7_4_44 $$$$ ZINC03939745 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 3.4769 7.7210 -2.3503 C 0 0 0 0 0 0 3.3966 6.8208 -1.3535 C 0 0 0 0 0 0 3.8840 5.3716 -1.4976 C 0 0 1 0 0 0 3.5708 4.4827 -0.2564 C 0 0 1 0 0 0 4.4177 3.8026 -0.2044 H 0 0 0 0 0 0 3.6765 5.2782 1.0843 C 0 0 1 0 0 0 3.0786 6.6992 0.9709 C 0 0 0 0 0 0 2.9461 7.3224 -0.1320 N 0 0 0 0 0 0 2.6950 7.4334 2.2457 C 0 0 0 0 0 0 3.2231 4.4343 2.3035 C 0 0 0 0 0 0 2.1986 4.6654 2.9490 O 0 0 0 0 0 0 4.0250 3.3701 2.5171 O 0 0 0 0 0 0 3.6026 2.3304 3.3948 C 0 0 0 0 0 0 2.6749 1.3807 2.6199 C 0 0 0 0 0 0 2.0885 0.2177 3.4258 C 0 0 0 0 0 0 1.0890 -0.5509 2.5786 C 0 0 0 0 0 0 -0.2834 -0.2419 2.6269 C 0 0 0 0 0 0 -1.1603 -0.9335 1.7760 C 0 0 0 0 0 0 -0.6308 -1.9025 0.9077 C 0 0 0 0 0 0 0.6803 -2.2064 0.8552 N 0 0 0 0 0 0 1.5171 -1.5463 1.6781 C 0 0 0 0 0 0 2.3136 3.5874 -0.3767 C 0 0 0 0 0 0 1.0307 4.1594 -0.2024 C 0 0 0 0 0 0 -0.1279 3.3598 -0.2224 C 0 0 0 0 0 0 -0.0230 1.9739 -0.4350 C 0 0 0 0 0 0 1.2405 1.3961 -0.6493 C 0 0 0 0 0 0 2.4045 2.1904 -0.6302 C 0 0 0 0 0 0 3.9155 1.4050 -0.9292 Cl 0 0 0 0 0 0 3.5347 4.7168 -2.8513 C 0 0 0 0 0 0 4.3816 4.0790 -3.4768 O 0 0 0 0 0 0 2.2486 4.8711 -3.2292 O 0 0 0 0 0 0 1.7350 4.1322 -4.3307 C 0 0 0 0 0 0 1.2852 2.7618 -3.8090 C 0 0 0 0 0 0 0.6362 1.8258 -4.8319 C 0 0 0 0 0 0 0.2830 0.5082 -4.1641 C 0 0 0 0 0 0 1.2289 -0.5305 -4.0780 C 0 0 0 0 0 0 0.8848 -1.6976 -3.3779 C 0 0 0 0 0 0 -0.3878 -1.7794 -2.7892 C 0 0 0 0 0 0 -1.3013 -0.7922 -2.8689 N 0 0 0 0 0 0 -0.9699 0.3224 -3.5479 C 0 0 0 0 0 0 4.7399 5.4517 1.2484 H 0 0 0 0 0 0 3.1616 8.7444 -2.2037 H 0 0 0 0 0 0 3.8566 7.4604 -3.3273 H 0 0 0 0 0 0 4.9685 5.4831 -1.5169 H 0 0 0 0 0 0 2.7482 8.5123 2.0958 H 0 0 0 0 0 0 1.6728 7.1862 2.5325 H 0 0 0 0 0 0 3.3674 7.1804 3.0651 H 0 0 0 0 0 0 4.4811 1.7895 3.7467 H 0 0 0 0 0 0 3.1039 2.7365 4.2764 H 0 0 0 0 0 0 1.8440 1.9585 2.2133 H 0 0 0 0 0 0 3.2205 0.9758 1.7691 H 0 0 0 0 0 0 2.8806 -0.4538 3.7602 H 0 0 0 0 0 0 1.5923 0.5915 4.3226 H 0 0 0 0 0 0 -0.6573 0.5239 3.2908 H 0 0 0 0 0 0 -2.2189 -0.7209 1.7766 H 0 0 0 0 0 0 -1.2776 -2.4467 0.2356 H 0 0 0 0 0 0 2.5636 -1.8013 1.5972 H 0 0 0 0 0 0 0.9251 5.2210 -0.0340 H 0 0 0 0 0 0 -1.0979 3.8118 -0.0717 H 0 0 0 0 0 0 -0.9069 1.3519 -0.4522 H 0 0 0 0 0 0 1.3149 0.3336 -0.8346 H 0 0 0 0 0 0 0.8848 4.6725 -4.7468 H 0 0 0 0 0 0 2.4745 4.0320 -5.1268 H 0 0 0 0 0 0 2.1491 2.2517 -3.3831 H 0 0 0 0 0 0 0.5820 2.9259 -2.9941 H 0 0 0 0 0 0 -0.2633 2.2806 -5.2494 H 0 0 0 0 0 0 1.3155 1.6430 -5.6656 H 0 0 0 0 0 0 2.2092 -0.4270 -4.5202 H 0 0 0 0 0 0 1.5860 -2.5125 -3.2768 H 0 0 0 0 0 0 -0.6791 -2.6604 -2.2367 H 0 0 0 0 0 0 -1.7161 1.1029 -3.5730 H 0 0 0 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 41 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 45 1 0 0 0 9 46 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 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 71 1 0 0 0 M END > ZINC03939745 > 4_S_22_6_3_5 > 6_S_10_7_4_41 > -35.2356 > 8.90716e-05 > 1 > 3_R_29_2_4_44 > 4_S_22_6_3_5 > 6_S_10_7_4_41 $$$$ ZINC03939745 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 0.0106 6.0680 -1.9686 C 0 0 0 0 0 0 0.9187 5.4457 -1.1985 C 0 0 0 0 0 0 0.8904 3.9298 -0.9892 C 0 0 2 0 0 0 1.4753 3.5238 0.3870 C 0 0 1 0 0 0 1.8428 2.5070 0.2740 H 0 0 0 0 0 0 2.7439 4.3440 0.7681 C 0 0 1 0 0 0 2.6707 5.8194 0.3198 C 0 0 0 0 0 0 1.8376 6.2632 -0.5379 N 0 0 0 0 0 0 3.7063 6.7800 0.8790 C 0 0 0 0 0 0 3.1778 4.0954 2.2295 C 0 0 0 0 0 0 3.0843 4.9383 3.1242 O 0 0 0 0 0 0 3.6167 2.8402 2.4101 O 0 0 0 0 0 0 3.9487 2.4005 3.7145 C 0 0 0 0 0 0 4.2717 0.9026 3.6692 C 0 0 0 0 0 0 4.5838 0.3290 5.0588 C 0 0 0 0 0 0 4.8941 -1.1561 5.0155 C 0 0 0 0 0 0 3.8641 -2.1037 4.8663 C 0 0 0 0 0 0 4.2015 -3.4664 4.8343 C 0 0 0 0 0 0 5.5544 -3.8267 4.9533 C 0 0 0 0 0 0 6.5457 -2.9273 5.0980 N 0 0 0 0 0 0 6.2188 -1.6222 5.1278 C 0 0 0 0 0 0 0.3792 3.4607 1.4696 C 0 0 0 0 0 0 -0.3024 4.6471 1.8309 C 0 0 0 0 0 0 -1.3048 4.6362 2.8181 C 0 0 0 0 0 0 -1.6435 3.4335 3.4613 C 0 0 0 0 0 0 -0.9755 2.2457 3.1140 C 0 0 0 0 0 0 0.0300 2.2490 2.1272 C 0 0 0 0 0 0 0.8031 0.7435 1.7716 Cl 0 0 0 0 0 0 1.5937 3.2451 -2.1781 C 0 0 0 0 0 0 2.7220 2.7573 -2.0849 O 0 0 0 0 0 0 0.8477 3.2472 -3.2944 O 0 0 0 0 0 0 1.3755 2.6764 -4.4783 C 0 0 0 0 0 0 0.3486 2.8176 -5.6081 C 0 0 0 0 0 0 0.8511 2.2227 -6.9315 C 0 0 0 0 0 0 -0.1662 2.3596 -8.0494 C 0 0 0 0 0 0 -1.1947 1.4124 -8.2102 C 0 0 0 0 0 0 -2.1098 1.5833 -9.2615 C 0 0 0 0 0 0 -1.9591 2.6931 -10.1100 C 0 0 0 0 0 0 -0.9776 3.6029 -9.9642 N 0 0 0 0 0 0 -0.1022 3.4362 -8.9558 C 0 0 0 0 0 0 3.5553 3.9310 0.1686 H 0 0 0 0 0 0 0.0192 7.1420 -2.0892 H 0 0 0 0 0 0 -0.7543 5.5146 -2.4936 H 0 0 0 0 0 0 -0.1465 3.5944 -1.0314 H 0 0 0 0 0 0 3.8976 7.5884 0.1726 H 0 0 0 0 0 0 3.3483 7.2225 1.8087 H 0 0 0 0 0 0 4.6520 6.2725 1.0685 H 0 0 0 0 0 0 4.8020 2.9667 4.0906 H 0 0 0 0 0 0 3.1094 2.5816 4.3883 H 0 0 0 0 0 0 3.4259 0.3684 3.2349 H 0 0 0 0 0 0 5.1181 0.7349 3.0021 H 0 0 0 0 0 0 5.4270 0.8622 5.5008 H 0 0 0 0 0 0 3.7367 0.4888 5.7276 H 0 0 0 0 0 0 2.8334 -1.7927 4.7756 H 0 0 0 0 0 0 3.4409 -4.2241 4.7194 H 0 0 0 0 0 0 5.8483 -4.8658 4.9322 H 0 0 0 0 0 0 7.0398 -0.9298 5.2435 H 0 0 0 0 0 0 -0.0582 5.5861 1.3565 H 0 0 0 0 0 0 -1.8112 5.5539 3.0820 H 0 0 0 0 0 0 -2.4123 3.4221 4.2203 H 0 0 0 0 0 0 -1.2347 1.3214 3.6090 H 0 0 0 0 0 0 2.3050 3.1808 -4.7473 H 0 0 0 0 0 0 1.6096 1.6245 -4.3078 H 0 0 0 0 0 0 -0.5798 2.3270 -5.3133 H 0 0 0 0 0 0 0.1107 3.8729 -5.7480 H 0 0 0 0 0 0 1.7795 2.7118 -7.2312 H 0 0 0 0 0 0 1.0917 1.1667 -6.8001 H 0 0 0 0 0 0 -1.2831 0.5701 -7.5395 H 0 0 0 0 0 0 -2.9135 0.8796 -9.4184 H 0 0 0 0 0 0 -2.6454 2.8543 -10.9282 H 0 0 0 0 0 0 0.6708 4.1856 -8.8683 H 0 0 0 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 45 1 0 0 0 9 46 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 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 38 39 2 0 0 0 38 70 1 0 0 0 39 40 1 0 0 0 40 71 1 0 0 0 M END > ZINC03939745 > 4_S_22_6_3_5 > -36.7995 > 7.48958e-05 > 1 > 3_S_29_2_4_44 > 4_S_22_6_3_5 > 6_S_10_7_4_41 $$$$ ZINC03939779 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.3788 -6.8836 -5.0905 C 0 0 0 0 0 0 6.0342 -5.8212 -4.2119 O 0 0 0 0 0 0 6.9934 -5.3940 -3.3233 C 0 0 0 0 0 0 6.8485 -4.0960 -2.7949 C 0 0 0 0 0 0 7.7754 -3.5914 -1.8637 C 0 0 0 0 0 0 8.8504 -4.3940 -1.4305 C 0 0 0 0 0 0 9.0074 -5.6913 -1.9588 C 0 0 0 0 0 0 8.0865 -6.1897 -2.9013 C 0 0 0 0 0 0 9.7855 -3.8886 -0.3439 C 0 0 0 0 0 0 9.3115 -4.6556 1.2373 S 0 0 0 0 0 0 7.5398 -4.6494 1.2196 C 0 0 0 0 0 0 6.6719 -3.5917 1.3696 C 0 0 0 0 0 0 5.3890 -4.0801 1.2182 N 0 0 0 0 0 0 5.4891 -5.3941 0.9478 C 0 0 0 0 0 0 4.2002 -6.5391 0.5825 S 0 0 0 0 0 0 3.7059 -6.1790 -1.1279 C 0 0 0 0 0 0 3.0497 -7.4064 -1.7235 C 0 0 0 0 0 0 3.7728 -8.2510 -2.5892 C 0 0 0 0 0 0 3.1625 -9.3948 -3.1404 C 0 0 0 0 0 0 1.8167 -9.7106 -2.8275 C 0 0 0 0 0 0 1.1049 -8.8618 -1.9569 C 0 0 0 0 0 0 1.7125 -7.7173 -1.4064 C 0 0 0 0 0 0 1.1417 -10.8062 -3.3187 O 0 0 0 0 0 0 1.8252 -11.6695 -4.2150 C 0 0 0 0 0 0 4.0813 -3.3863 1.2796 C 0 0 0 0 0 0 3.3410 -3.6694 2.5847 C 0 0 0 0 0 0 3.9733 -3.3371 3.8099 C 0 0 0 0 0 0 3.2964 -3.6127 5.0070 C 0 0 0 0 0 0 2.0412 -4.1795 5.0140 C 0 0 0 0 0 0 1.3771 -4.5044 3.8227 C 0 0 0 0 0 0 2.0331 -4.2413 2.5985 C 0 0 0 0 0 0 1.1986 -4.6316 1.1355 Cl 0 0 0 0 0 0 1.6181 -4.3352 6.2941 O 0 0 0 0 0 0 2.6465 -3.8218 7.1024 C 0 0 0 0 0 0 3.7035 -3.3955 6.2822 O 0 0 0 0 0 0 7.0220 -2.1624 1.6369 C 0 0 0 0 0 0 8.1668 -1.7616 1.3630 O 0 0 0 0 0 0 5.5999 -6.9921 -5.8453 H 0 0 0 0 0 0 7.3172 -6.6841 -5.6103 H 0 0 0 0 0 0 6.4572 -7.8339 -4.5621 H 0 0 0 0 0 0 6.0251 -3.4749 -3.1183 H 0 0 0 0 0 0 7.6521 -2.5917 -1.4646 H 0 0 0 0 0 0 9.8321 -6.3098 -1.6333 H 0 0 0 0 0 0 8.2337 -7.1890 -3.2818 H 0 0 0 0 0 0 9.7339 -2.8021 -0.2673 H 0 0 0 0 0 0 10.8200 -4.1388 -0.5795 H 0 0 0 0 0 0 3.0142 -5.3372 -1.1591 H 0 0 0 0 0 0 4.5800 -5.9012 -1.7175 H 0 0 0 0 0 0 4.7987 -8.0239 -2.8365 H 0 0 0 0 0 0 3.7475 -10.0153 -3.8012 H 0 0 0 0 0 0 0.0792 -9.0942 -1.7097 H 0 0 0 0 0 0 1.1481 -7.0827 -0.7379 H 0 0 0 0 0 0 2.6969 -12.1246 -3.7430 H 0 0 0 0 0 0 1.1567 -12.4753 -4.5179 H 0 0 0 0 0 0 2.1355 -11.1420 -5.1180 H 0 0 0 0 0 0 3.5093 -3.6902 0.4079 H 0 0 0 0 0 0 4.2004 -2.3138 1.1496 H 0 0 0 0 0 0 4.9469 -2.8662 3.8365 H 0 0 0 0 0 0 0.3888 -4.9384 3.8439 H 0 0 0 0 0 0 3.0002 -4.5946 7.7858 H 0 0 0 0 0 0 2.2708 -2.9756 7.6793 H 0 0 0 0 0 0 6.1330 -1.4163 2.0864 O 0 5 0 0 0 0 6.7749 -5.7458 0.9749 N 0 3 0 0 0 0 7.1333 -6.6726 0.7986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 63 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 63 2 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 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 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 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 58 1 0 0 0 28 35 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 62 -1 63 1 M END > ZINC03939779 > -39.3094 > 6.17763e-05 > 1 $$$$ ZINC03939779 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 6.3788 -6.8836 -5.0905 C 0 0 0 0 0 0 6.0342 -5.8212 -4.2119 O 0 0 0 0 0 0 6.9934 -5.3940 -3.3233 C 0 0 0 0 0 0 6.8485 -4.0960 -2.7949 C 0 0 0 0 0 0 7.7754 -3.5914 -1.8637 C 0 0 0 0 0 0 8.8504 -4.3940 -1.4305 C 0 0 0 0 0 0 9.0074 -5.6913 -1.9588 C 0 0 0 0 0 0 8.0865 -6.1897 -2.9013 C 0 0 0 0 0 0 9.7855 -3.8886 -0.3439 C 0 0 0 0 0 0 9.3115 -4.6556 1.2373 S 0 0 0 0 0 0 7.5398 -4.6494 1.2196 C 0 0 0 0 0 0 6.6719 -3.5917 1.3696 C 0 0 0 0 0 0 5.3890 -4.0801 1.2182 N 0 0 0 0 0 0 5.4891 -5.3941 0.9478 C 0 0 0 0 0 0 4.2002 -6.5391 0.5825 S 0 0 0 0 0 0 3.7059 -6.1790 -1.1279 C 0 0 0 0 0 0 3.0497 -7.4064 -1.7235 C 0 0 0 0 0 0 3.7728 -8.2510 -2.5892 C 0 0 0 0 0 0 3.1625 -9.3948 -3.1404 C 0 0 0 0 0 0 1.8167 -9.7106 -2.8275 C 0 0 0 0 0 0 1.1049 -8.8618 -1.9569 C 0 0 0 0 0 0 1.7125 -7.7173 -1.4064 C 0 0 0 0 0 0 1.1417 -10.8062 -3.3187 O 0 0 0 0 0 0 1.8252 -11.6695 -4.2150 C 0 0 0 0 0 0 4.0813 -3.3863 1.2796 C 0 0 0 0 0 0 3.3410 -3.6694 2.5847 C 0 0 0 0 0 0 3.9733 -3.3371 3.8099 C 0 0 0 0 0 0 3.2964 -3.6127 5.0070 C 0 0 0 0 0 0 2.0412 -4.1795 5.0140 C 0 0 0 0 0 0 1.3771 -4.5044 3.8227 C 0 0 0 0 0 0 2.0331 -4.2413 2.5985 C 0 0 0 0 0 0 1.1986 -4.6316 1.1355 Cl 0 0 0 0 0 0 1.6181 -4.3352 6.2941 O 0 0 0 0 0 0 2.6465 -3.8218 7.1024 C 0 0 0 0 0 0 3.7035 -3.3955 6.2822 O 0 0 0 0 0 0 7.0220 -2.1624 1.6369 C 0 0 0 0 0 0 8.1668 -1.7616 1.3630 O 0 0 0 0 0 0 5.5999 -6.9921 -5.8453 H 0 0 0 0 0 0 7.3172 -6.6841 -5.6103 H 0 0 0 0 0 0 6.4572 -7.8339 -4.5621 H 0 0 0 0 0 0 6.0251 -3.4749 -3.1183 H 0 0 0 0 0 0 7.6521 -2.5917 -1.4646 H 0 0 0 0 0 0 9.8321 -6.3098 -1.6333 H 0 0 0 0 0 0 8.2337 -7.1890 -3.2818 H 0 0 0 0 0 0 9.7339 -2.8021 -0.2673 H 0 0 0 0 0 0 10.8200 -4.1388 -0.5795 H 0 0 0 0 0 0 3.0142 -5.3372 -1.1591 H 0 0 0 0 0 0 4.5800 -5.9012 -1.7175 H 0 0 0 0 0 0 4.7987 -8.0239 -2.8365 H 0 0 0 0 0 0 3.7475 -10.0153 -3.8012 H 0 0 0 0 0 0 0.0792 -9.0942 -1.7097 H 0 0 0 0 0 0 1.1481 -7.0827 -0.7379 H 0 0 0 0 0 0 2.6969 -12.1246 -3.7430 H 0 0 0 0 0 0 1.1567 -12.4753 -4.5179 H 0 0 0 0 0 0 2.1355 -11.1420 -5.1180 H 0 0 0 0 0 0 3.5093 -3.6902 0.4079 H 0 0 0 0 0 0 4.2004 -2.3138 1.1496 H 0 0 0 0 0 0 4.9469 -2.8662 3.8365 H 0 0 0 0 0 0 0.3888 -4.9384 3.8439 H 0 0 0 0 0 0 3.0002 -4.5946 7.7858 H 0 0 0 0 0 0 2.2708 -2.9756 7.6793 H 0 0 0 0 0 0 6.1330 -1.4163 2.0864 O 0 5 0 0 0 0 6.7749 -5.7458 0.9749 N 0 3 0 0 0 0 7.1333 -6.6726 0.7986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 63 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 63 2 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 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 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 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 58 1 0 0 0 28 35 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 63 64 1 0 0 0 M CHG 2 62 -1 63 1 M END > ZINC03939779 > -39.3094 > 6.17763e-05 > 1 $$$$ ZINC03939819 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.7554 -0.8990 1.0783 C 0 0 0 0 0 0 5.2697 0.2570 0.3338 N 0 0 0 0 0 0 4.6198 0.6370 -0.8436 C 0 0 0 0 0 0 3.5082 0.1294 -1.5103 C 0 0 0 0 0 0 3.1320 0.7483 -2.7228 C 0 0 0 0 0 0 3.8609 1.8638 -3.2126 C 0 0 0 0 0 0 4.9701 2.3814 -2.5149 C 0 0 0 0 0 0 5.3359 1.7384 -1.3416 C 0 0 0 0 0 0 6.3486 1.0687 0.5649 C 0 0 0 0 0 0 7.3270 0.9537 1.7053 C 0 0 0 0 0 0 8.3345 -0.0376 1.4855 O 0 0 0 0 0 0 9.1708 0.3215 0.4650 C 0 0 0 0 0 0 10.1197 1.3423 0.6609 C 0 0 0 0 0 0 10.7290 1.9417 -0.4520 C 0 0 0 0 0 0 10.3722 1.5343 -1.7535 C 0 0 0 0 0 0 9.5443 0.4036 -1.9445 C 0 0 0 0 0 0 8.9664 -0.2195 -0.8183 C 0 0 0 0 0 0 9.2371 -0.0127 -3.2165 O 0 0 0 0 0 0 7.8519 0.0160 -3.5230 C 0 0 0 0 0 0 7.6062 -0.1197 -5.0113 C 0 0 0 0 0 0 7.6231 1.0271 -5.8315 C 0 0 0 0 0 0 7.3852 0.9116 -7.2149 C 0 0 0 0 0 0 7.1330 -0.3518 -7.7820 C 0 0 0 0 0 0 7.1236 -1.5004 -6.9674 C 0 0 0 0 0 0 7.3615 -1.3858 -5.5831 C 0 0 0 0 0 0 6.7781 -0.5188 -9.7625 Br 0 0 0 0 0 0 10.7002 2.4651 -2.9113 C 0 0 0 0 0 0 9.9865 3.8389 -2.7846 C 0 0 0 0 0 0 8.4867 3.7100 -2.5044 C 0 0 0 0 0 0 7.7167 3.5893 -3.4779 O 0 0 0 0 0 0 2.0431 0.2010 -3.3638 O 0 0 0 0 0 0 1.6813 0.7097 -4.6411 C 0 0 0 0 0 0 3.7636 -0.6684 1.4697 H 0 0 0 0 0 0 4.7034 -1.7659 0.4181 H 0 0 0 0 0 0 5.4226 -1.1341 1.9081 H 0 0 0 0 0 0 2.9566 -0.7173 -1.1354 H 0 0 0 0 0 0 3.5979 2.3518 -4.1401 H 0 0 0 0 0 0 5.5403 3.2232 -2.8910 H 0 0 0 0 0 0 7.7716 1.9315 1.8986 H 0 0 0 0 0 0 6.7822 0.6919 2.6119 H 0 0 0 0 0 0 10.2994 1.7449 1.6466 H 0 0 0 0 0 0 11.3579 2.8081 -0.3109 H 0 0 0 0 0 0 8.2690 -1.0325 -0.9452 H 0 0 0 0 0 0 7.3289 -0.7871 -3.0034 H 0 0 0 0 0 0 7.4129 0.9536 -3.1827 H 0 0 0 0 0 0 7.8247 1.9976 -5.3972 H 0 0 0 0 0 0 7.4006 1.7920 -7.8403 H 0 0 0 0 0 0 6.9376 -2.4680 -7.4092 H 0 0 0 0 0 0 7.3629 -2.2696 -4.9622 H 0 0 0 0 0 0 11.7790 2.6102 -2.9510 H 0 0 0 0 0 0 10.4207 2.0082 -3.8606 H 0 0 0 0 0 0 10.4251 4.4163 -1.9714 H 0 0 0 0 0 0 10.1301 4.4245 -3.6921 H 0 0 0 0 0 0 2.4986 0.6126 -5.3576 H 0 0 0 0 0 0 0.8368 0.1396 -5.0287 H 0 0 0 0 0 0 1.3720 1.7541 -4.5828 H 0 0 0 0 0 0 8.0906 3.6632 -1.3136 O 0 5 0 0 0 0 6.3881 1.9610 -0.4661 N 0 3 0 0 0 0 7.1483 2.6625 -0.6662 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03939819 > -71.1443 > 8.76667e-05 > 1 $$$$ ZINC03939819 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.7554 -0.8990 1.0783 C 0 0 0 0 0 0 5.2697 0.2570 0.3338 N 0 0 0 0 0 0 4.6198 0.6370 -0.8436 C 0 0 0 0 0 0 3.5082 0.1294 -1.5103 C 0 0 0 0 0 0 3.1320 0.7483 -2.7228 C 0 0 0 0 0 0 3.8609 1.8638 -3.2126 C 0 0 0 0 0 0 4.9701 2.3814 -2.5149 C 0 0 0 0 0 0 5.3359 1.7384 -1.3416 C 0 0 0 0 0 0 6.3486 1.0687 0.5649 C 0 0 0 0 0 0 7.3270 0.9537 1.7053 C 0 0 0 0 0 0 8.3345 -0.0376 1.4855 O 0 0 0 0 0 0 9.1708 0.3215 0.4650 C 0 0 0 0 0 0 10.1197 1.3423 0.6609 C 0 0 0 0 0 0 10.7290 1.9417 -0.4520 C 0 0 0 0 0 0 10.3722 1.5343 -1.7535 C 0 0 0 0 0 0 9.5443 0.4036 -1.9445 C 0 0 0 0 0 0 8.9664 -0.2195 -0.8183 C 0 0 0 0 0 0 9.2371 -0.0127 -3.2165 O 0 0 0 0 0 0 7.8519 0.0160 -3.5230 C 0 0 0 0 0 0 7.6062 -0.1197 -5.0113 C 0 0 0 0 0 0 7.6231 1.0271 -5.8315 C 0 0 0 0 0 0 7.3852 0.9116 -7.2149 C 0 0 0 0 0 0 7.1330 -0.3518 -7.7820 C 0 0 0 0 0 0 7.1236 -1.5004 -6.9674 C 0 0 0 0 0 0 7.3615 -1.3858 -5.5831 C 0 0 0 0 0 0 6.7781 -0.5188 -9.7625 Br 0 0 0 0 0 0 10.7002 2.4651 -2.9113 C 0 0 0 0 0 0 9.9865 3.8389 -2.7846 C 0 0 0 0 0 0 8.4867 3.7100 -2.5044 C 0 0 0 0 0 0 7.7167 3.5893 -3.4779 O 0 0 0 0 0 0 2.0431 0.2010 -3.3638 O 0 0 0 0 0 0 1.6813 0.7097 -4.6411 C 0 0 0 0 0 0 3.7636 -0.6684 1.4697 H 0 0 0 0 0 0 4.7034 -1.7659 0.4181 H 0 0 0 0 0 0 5.4226 -1.1341 1.9081 H 0 0 0 0 0 0 2.9566 -0.7173 -1.1354 H 0 0 0 0 0 0 3.5979 2.3518 -4.1401 H 0 0 0 0 0 0 5.5403 3.2232 -2.8910 H 0 0 0 0 0 0 7.7716 1.9315 1.8986 H 0 0 0 0 0 0 6.7822 0.6919 2.6119 H 0 0 0 0 0 0 10.2994 1.7449 1.6466 H 0 0 0 0 0 0 11.3579 2.8081 -0.3109 H 0 0 0 0 0 0 8.2690 -1.0325 -0.9452 H 0 0 0 0 0 0 7.3289 -0.7871 -3.0034 H 0 0 0 0 0 0 7.4129 0.9536 -3.1827 H 0 0 0 0 0 0 7.8247 1.9976 -5.3972 H 0 0 0 0 0 0 7.4006 1.7920 -7.8403 H 0 0 0 0 0 0 6.9376 -2.4680 -7.4092 H 0 0 0 0 0 0 7.3629 -2.2696 -4.9622 H 0 0 0 0 0 0 11.7790 2.6102 -2.9510 H 0 0 0 0 0 0 10.4207 2.0082 -3.8606 H 0 0 0 0 0 0 10.4251 4.4163 -1.9714 H 0 0 0 0 0 0 10.1301 4.4245 -3.6921 H 0 0 0 0 0 0 2.4986 0.6126 -5.3576 H 0 0 0 0 0 0 0.8368 0.1396 -5.0287 H 0 0 0 0 0 0 1.3720 1.7541 -4.5828 H 0 0 0 0 0 0 8.0906 3.6632 -1.3136 O 0 5 0 0 0 0 6.3881 1.9610 -0.4661 N 0 3 0 0 0 0 7.1483 2.6625 -0.6662 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03939819 > -71.1443 > 8.76667e-05 > 1 $$$$ ZINC03939820 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 -10.0379 8.5387 -3.0616 C 0 0 0 0 0 0 -9.9690 7.0528 -2.7503 C 0 0 0 0 0 0 -9.4857 6.6309 -1.4954 C 0 0 0 0 0 0 -9.4051 5.2601 -1.1875 C 0 0 0 0 0 0 -9.8319 4.3034 -2.1305 C 0 0 0 0 0 0 -10.3168 4.7118 -3.3894 C 0 0 0 0 0 0 -10.3825 6.0900 -3.7001 C 0 0 0 0 0 0 -10.8365 6.4844 -4.8972 N 0 0 0 0 0 0 -10.7618 3.6620 -4.3942 C 0 0 0 0 0 0 -8.9036 4.8730 0.0285 O 0 0 0 0 0 0 -7.7229 4.1737 0.0495 C 0 0 0 0 0 0 -7.6052 3.1044 0.9629 C 0 0 0 0 0 0 -6.4246 2.3337 1.0612 C 0 0 0 0 0 0 -5.3793 2.6856 0.2107 C 0 0 0 0 0 0 -5.4882 3.7586 -0.7003 C 0 0 0 0 0 0 -6.6450 4.5239 -0.7988 C 0 0 0 0 0 0 -4.2675 3.8144 -1.3763 N 0 0 0 0 0 0 -3.4313 2.8365 -0.9243 C 0 0 0 0 0 0 -2.0428 2.5221 -1.3669 C 0 0 0 0 0 0 -1.5369 1.4456 -0.5910 O 0 0 0 0 0 0 -0.3088 0.9240 -0.9293 C 0 0 0 0 0 0 0.5451 1.4711 -1.9183 C 0 0 0 0 0 0 1.7773 0.8562 -2.2059 C 0 0 0 0 0 0 2.1756 -0.3080 -1.5209 C 0 0 0 0 0 0 1.3279 -0.8595 -0.5307 C 0 0 0 0 0 0 0.1031 -0.2314 -0.2367 C 0 0 0 0 0 0 1.6742 -1.9777 0.1818 O 0 0 0 0 0 0 1.4828 -3.2009 -0.5188 C 0 0 0 0 0 0 2.1440 -4.3568 0.2038 C 0 0 0 0 0 0 3.2383 -5.0244 -0.3807 C 0 0 0 0 0 0 3.8560 -6.0980 0.2882 C 0 0 0 0 0 0 3.3843 -6.5214 1.5561 C 0 0 0 0 0 0 2.2885 -5.8472 2.1320 C 0 0 0 0 0 0 1.6712 -4.7708 1.4645 C 0 0 0 0 0 0 3.9289 -7.5609 2.2787 O 0 0 0 0 0 0 5.0644 -8.2198 1.7364 C 0 0 0 0 0 0 3.5049 -0.9533 -1.8833 C 0 0 0 0 0 0 3.4706 -1.5792 -3.2892 C 0 0 0 0 0 0 4.5604 -2.6318 -3.4268 C 0 0 0 0 0 0 5.7381 -2.2480 -3.2737 O 0 0 0 0 0 0 -4.0768 4.8419 -2.4080 C 0 0 0 0 0 0 -9.4519 8.7670 -3.9525 H 0 0 0 0 0 0 -11.0705 8.8396 -3.2397 H 0 0 0 0 0 0 -9.6493 9.1409 -2.2403 H 0 0 0 0 0 0 -9.1709 7.3602 -0.7634 H 0 0 0 0 0 0 -9.7837 3.2523 -1.8885 H 0 0 0 0 0 0 -11.0707 7.4540 -5.0506 H 0 0 0 0 0 0 -11.3128 5.8264 -5.4962 H 0 0 0 0 0 0 -10.1947 3.7599 -5.3205 H 0 0 0 0 0 0 -10.6132 2.6512 -4.0145 H 0 0 0 0 0 0 -11.8210 3.7831 -4.6226 H 0 0 0 0 0 0 -8.4520 2.8789 1.5996 H 0 0 0 0 0 0 -6.3530 1.5161 1.7650 H 0 0 0 0 0 0 -6.7269 5.3443 -1.4971 H 0 0 0 0 0 0 -1.4203 3.4094 -1.2421 H 0 0 0 0 0 0 -2.0664 2.2600 -2.4261 H 0 0 0 0 0 0 0.2906 2.3577 -2.4773 H 0 0 0 0 0 0 2.4257 1.2697 -2.9655 H 0 0 0 0 0 0 -0.5269 -0.6595 0.5273 H 0 0 0 0 0 0 0.4145 -3.4043 -0.5991 H 0 0 0 0 0 0 1.8629 -3.1507 -1.5385 H 0 0 0 0 0 0 3.6173 -4.7112 -1.3459 H 0 0 0 0 0 0 4.6931 -6.5714 -0.2017 H 0 0 0 0 0 0 1.9243 -6.1587 3.0992 H 0 0 0 0 0 0 0.8397 -4.2565 1.9212 H 0 0 0 0 0 0 4.8303 -8.6986 0.7845 H 0 0 0 0 0 0 5.8978 -7.5295 1.5979 H 0 0 0 0 0 0 5.3924 -8.9983 2.4248 H 0 0 0 0 0 0 4.2969 -0.2051 -1.8422 H 0 0 0 0 0 0 3.7802 -1.7007 -1.1376 H 0 0 0 0 0 0 2.5140 -2.0674 -3.4714 H 0 0 0 0 0 0 3.5944 -0.8233 -4.0630 H 0 0 0 0 0 0 -4.8236 4.7165 -3.1939 H 0 0 0 0 0 0 -4.1722 5.8329 -1.9612 H 0 0 0 0 0 0 -3.0831 4.7470 -2.8479 H 0 0 0 0 0 0 4.1855 -3.8024 -3.6495 O 0 5 0 0 0 0 -4.1029 2.1514 0.0403 N 0 3 0 0 0 0 -3.6649 1.3716 0.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 9 51 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 77 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 77 2 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 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 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 39 40 2 0 0 0 39 76 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 77 78 1 0 0 0 M CHG 2 76 -1 77 1 M END > ZINC03939820 > -17.1973 > 6.18085e-05 > 1 $$$$ ZINC03939820 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 -10.0379 8.5387 -3.0616 C 0 0 0 0 0 0 -9.9690 7.0528 -2.7503 C 0 0 0 0 0 0 -9.4857 6.6309 -1.4954 C 0 0 0 0 0 0 -9.4051 5.2601 -1.1875 C 0 0 0 0 0 0 -9.8319 4.3034 -2.1305 C 0 0 0 0 0 0 -10.3168 4.7118 -3.3894 C 0 0 0 0 0 0 -10.3825 6.0900 -3.7001 C 0 0 0 0 0 0 -10.8365 6.4844 -4.8972 N 0 0 0 0 0 0 -10.7618 3.6620 -4.3942 C 0 0 0 0 0 0 -8.9036 4.8730 0.0285 O 0 0 0 0 0 0 -7.7229 4.1737 0.0495 C 0 0 0 0 0 0 -7.6052 3.1044 0.9629 C 0 0 0 0 0 0 -6.4246 2.3337 1.0612 C 0 0 0 0 0 0 -5.3793 2.6856 0.2107 C 0 0 0 0 0 0 -5.4882 3.7586 -0.7003 C 0 0 0 0 0 0 -6.6450 4.5239 -0.7988 C 0 0 0 0 0 0 -4.2675 3.8144 -1.3763 N 0 0 0 0 0 0 -3.4313 2.8365 -0.9243 C 0 0 0 0 0 0 -2.0428 2.5221 -1.3669 C 0 0 0 0 0 0 -1.5369 1.4456 -0.5910 O 0 0 0 0 0 0 -0.3088 0.9240 -0.9293 C 0 0 0 0 0 0 0.5451 1.4711 -1.9183 C 0 0 0 0 0 0 1.7773 0.8562 -2.2059 C 0 0 0 0 0 0 2.1756 -0.3080 -1.5209 C 0 0 0 0 0 0 1.3279 -0.8595 -0.5307 C 0 0 0 0 0 0 0.1031 -0.2314 -0.2367 C 0 0 0 0 0 0 1.6742 -1.9777 0.1818 O 0 0 0 0 0 0 1.4828 -3.2009 -0.5188 C 0 0 0 0 0 0 2.1440 -4.3568 0.2038 C 0 0 0 0 0 0 3.2383 -5.0244 -0.3807 C 0 0 0 0 0 0 3.8560 -6.0980 0.2882 C 0 0 0 0 0 0 3.3843 -6.5214 1.5561 C 0 0 0 0 0 0 2.2885 -5.8472 2.1320 C 0 0 0 0 0 0 1.6712 -4.7708 1.4645 C 0 0 0 0 0 0 3.9289 -7.5609 2.2787 O 0 0 0 0 0 0 5.0644 -8.2198 1.7364 C 0 0 0 0 0 0 3.5049 -0.9533 -1.8833 C 0 0 0 0 0 0 3.4706 -1.5792 -3.2892 C 0 0 0 0 0 0 4.5604 -2.6318 -3.4268 C 0 0 0 0 0 0 5.7381 -2.2480 -3.2737 O 0 0 0 0 0 0 -4.0768 4.8419 -2.4080 C 0 0 0 0 0 0 -9.4519 8.7670 -3.9525 H 0 0 0 0 0 0 -11.0705 8.8396 -3.2397 H 0 0 0 0 0 0 -9.6493 9.1409 -2.2403 H 0 0 0 0 0 0 -9.1709 7.3602 -0.7634 H 0 0 0 0 0 0 -9.7837 3.2523 -1.8885 H 0 0 0 0 0 0 -11.0707 7.4540 -5.0506 H 0 0 0 0 0 0 -11.3128 5.8264 -5.4962 H 0 0 0 0 0 0 -10.1947 3.7599 -5.3205 H 0 0 0 0 0 0 -10.6132 2.6512 -4.0145 H 0 0 0 0 0 0 -11.8210 3.7831 -4.6226 H 0 0 0 0 0 0 -8.4520 2.8789 1.5996 H 0 0 0 0 0 0 -6.3530 1.5161 1.7650 H 0 0 0 0 0 0 -6.7269 5.3443 -1.4971 H 0 0 0 0 0 0 -1.4203 3.4094 -1.2421 H 0 0 0 0 0 0 -2.0664 2.2600 -2.4261 H 0 0 0 0 0 0 0.2906 2.3577 -2.4773 H 0 0 0 0 0 0 2.4257 1.2697 -2.9655 H 0 0 0 0 0 0 -0.5269 -0.6595 0.5273 H 0 0 0 0 0 0 0.4145 -3.4043 -0.5991 H 0 0 0 0 0 0 1.8629 -3.1507 -1.5385 H 0 0 0 0 0 0 3.6173 -4.7112 -1.3459 H 0 0 0 0 0 0 4.6931 -6.5714 -0.2017 H 0 0 0 0 0 0 1.9243 -6.1587 3.0992 H 0 0 0 0 0 0 0.8397 -4.2565 1.9212 H 0 0 0 0 0 0 4.8303 -8.6986 0.7845 H 0 0 0 0 0 0 5.8978 -7.5295 1.5979 H 0 0 0 0 0 0 5.3924 -8.9983 2.4248 H 0 0 0 0 0 0 4.2969 -0.2051 -1.8422 H 0 0 0 0 0 0 3.7802 -1.7007 -1.1376 H 0 0 0 0 0 0 2.5140 -2.0674 -3.4714 H 0 0 0 0 0 0 3.5944 -0.8233 -4.0630 H 0 0 0 0 0 0 -4.8236 4.7165 -3.1939 H 0 0 0 0 0 0 -4.1722 5.8329 -1.9612 H 0 0 0 0 0 0 -3.0831 4.7470 -2.8479 H 0 0 0 0 0 0 4.1855 -3.8024 -3.6495 O 0 5 0 0 0 0 -4.1029 2.1514 0.0403 N 0 3 0 0 0 0 -3.6649 1.3716 0.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 9 51 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 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 77 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 77 2 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 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 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 39 40 2 0 0 0 39 76 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 41 75 1 0 0 0 77 78 1 0 0 0 M CHG 2 76 -1 77 1 M END > ZINC03939820 > -17.1973 > 6.18085e-05 > 1 $$$$ ZINC03939822 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -9.6681 3.8280 0.3245 C 0 0 0 0 0 0 -8.9116 3.1675 -0.8159 C 0 0 0 0 0 0 -7.8826 2.2499 -0.5224 C 0 0 0 0 0 0 -7.1624 1.6305 -1.5604 C 0 0 0 0 0 0 -7.4853 1.9141 -2.9029 C 0 0 0 0 0 0 -8.5113 2.8303 -3.2108 C 0 0 0 0 0 0 -9.2249 3.4591 -2.1639 C 0 0 0 0 0 0 -10.2006 4.3319 -2.4498 N 0 0 0 0 0 0 -8.8329 3.1270 -4.6660 C 0 0 0 0 0 0 -6.1522 0.7580 -1.2477 O 0 0 0 0 0 0 -4.8794 1.0749 -1.6507 C 0 0 0 0 0 0 -4.0929 0.0592 -2.2334 C 0 0 0 0 0 0 -2.7761 0.3076 -2.6700 C 0 0 0 0 0 0 -2.2802 1.5903 -2.4771 C 0 0 0 0 0 0 -3.0543 2.6074 -1.8896 C 0 0 0 0 0 0 -4.3605 2.3797 -1.4662 C 0 0 0 0 0 0 -2.2380 3.7406 -1.8543 N 0 0 0 0 0 0 -1.0090 3.4584 -2.3889 C 0 0 0 0 0 0 0.1565 4.4070 -2.5008 C 0 0 0 0 0 0 0.9125 4.5164 -1.2915 O 0 0 0 0 0 0 1.5705 3.3514 -1.0107 C 0 0 0 0 0 0 2.6980 2.9821 -1.7679 C 0 0 0 0 0 0 3.1576 1.6571 -1.7212 C 0 0 0 0 0 0 2.4773 0.7047 -0.9358 C 0 0 0 0 0 0 1.4518 1.1120 -0.0512 C 0 0 0 0 0 0 1.0197 2.4546 -0.0758 C 0 0 0 0 0 0 0.8280 0.1847 0.7463 O 0 0 0 0 0 0 -0.5646 0.0498 0.5094 C 0 0 0 0 0 0 -1.1205 -1.1994 1.1605 C 0 0 0 0 0 0 -1.1409 -2.4143 0.4451 C 0 0 0 0 0 0 -1.6619 -3.5788 1.0423 C 0 0 0 0 0 0 -2.1610 -3.5321 2.3581 C 0 0 0 0 0 0 -2.1349 -2.3218 3.0782 C 0 0 0 0 0 0 -1.6137 -1.1565 2.4812 C 0 0 0 0 0 0 -2.8052 -4.9553 3.0891 Cl 0 0 0 0 0 0 2.7067 -0.7688 -1.2371 C 0 0 0 0 0 0 2.2710 -1.1511 -2.6784 C 0 0 0 0 0 0 0.8640 -0.6586 -3.0294 C 0 0 0 0 0 0 -0.1040 -1.3861 -2.7319 O 0 0 0 0 0 0 -2.7754 4.9748 -1.2682 C 0 0 0 0 0 0 -9.5917 4.9133 0.2511 H 0 0 0 0 0 0 -10.7217 3.5506 0.2891 H 0 0 0 0 0 0 -9.2734 3.5281 1.2952 H 0 0 0 0 0 0 -7.6383 2.0174 0.5038 H 0 0 0 0 0 0 -6.9397 1.4283 -3.6983 H 0 0 0 0 0 0 -10.8469 4.6043 -1.7246 H 0 0 0 0 0 0 -10.5670 4.3718 -3.3890 H 0 0 0 0 0 0 -8.7357 4.1947 -4.8650 H 0 0 0 0 0 0 -8.1618 2.5971 -5.3420 H 0 0 0 0 0 0 -9.8536 2.8219 -4.8969 H 0 0 0 0 0 0 -4.5044 -0.9354 -2.3442 H 0 0 0 0 0 0 -2.1626 -0.4707 -3.1096 H 0 0 0 0 0 0 -4.9557 3.1577 -1.0152 H 0 0 0 0 0 0 -0.2184 5.3969 -2.7596 H 0 0 0 0 0 0 0.7891 4.1027 -3.3363 H 0 0 0 0 0 0 3.1408 3.6739 -2.4689 H 0 0 0 0 0 0 3.9373 1.3410 -2.3982 H 0 0 0 0 0 0 0.1845 2.7676 0.5308 H 0 0 0 0 0 0 -1.1024 0.9165 0.8943 H 0 0 0 0 0 0 -0.7612 0.0043 -0.5616 H 0 0 0 0 0 0 -0.7487 -2.4537 -0.5627 H 0 0 0 0 0 0 -1.6727 -4.5073 0.4907 H 0 0 0 0 0 0 -2.5108 -2.2913 4.0901 H 0 0 0 0 0 0 -1.5852 -0.2321 3.0392 H 0 0 0 0 0 0 3.7626 -0.9964 -1.0963 H 0 0 0 0 0 0 2.1646 -1.3934 -0.5271 H 0 0 0 0 0 0 2.9602 -0.7221 -3.4048 H 0 0 0 0 0 0 2.3138 -2.2316 -2.8121 H 0 0 0 0 0 0 -3.5966 5.3435 -1.8845 H 0 0 0 0 0 0 -3.1299 4.7753 -0.2559 H 0 0 0 0 0 0 -1.9946 5.7344 -1.2190 H 0 0 0 0 0 0 0.7259 0.4805 -3.5395 O 0 5 0 0 0 0 -1.0391 2.1445 -2.7546 N 0 3 0 0 0 0 -0.2295 1.5723 -3.1135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 9 50 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 73 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 73 2 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 72 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 73 74 1 0 0 0 M CHG 2 72 -1 73 1 M END > ZINC03939822 > -89.0401 > 8.77003e-05 > 1 $$$$ ZINC03939822 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -9.6681 3.8280 0.3245 C 0 0 0 0 0 0 -8.9116 3.1675 -0.8159 C 0 0 0 0 0 0 -7.8826 2.2499 -0.5224 C 0 0 0 0 0 0 -7.1624 1.6305 -1.5604 C 0 0 0 0 0 0 -7.4853 1.9141 -2.9029 C 0 0 0 0 0 0 -8.5113 2.8303 -3.2108 C 0 0 0 0 0 0 -9.2249 3.4591 -2.1639 C 0 0 0 0 0 0 -10.2006 4.3319 -2.4498 N 0 0 0 0 0 0 -8.8329 3.1270 -4.6660 C 0 0 0 0 0 0 -6.1522 0.7580 -1.2477 O 0 0 0 0 0 0 -4.8794 1.0749 -1.6507 C 0 0 0 0 0 0 -4.0929 0.0592 -2.2334 C 0 0 0 0 0 0 -2.7761 0.3076 -2.6700 C 0 0 0 0 0 0 -2.2802 1.5903 -2.4771 C 0 0 0 0 0 0 -3.0543 2.6074 -1.8896 C 0 0 0 0 0 0 -4.3605 2.3797 -1.4662 C 0 0 0 0 0 0 -2.2380 3.7406 -1.8543 N 0 0 0 0 0 0 -1.0090 3.4584 -2.3889 C 0 0 0 0 0 0 0.1565 4.4070 -2.5008 C 0 0 0 0 0 0 0.9125 4.5164 -1.2915 O 0 0 0 0 0 0 1.5705 3.3514 -1.0107 C 0 0 0 0 0 0 2.6980 2.9821 -1.7679 C 0 0 0 0 0 0 3.1576 1.6571 -1.7212 C 0 0 0 0 0 0 2.4773 0.7047 -0.9358 C 0 0 0 0 0 0 1.4518 1.1120 -0.0512 C 0 0 0 0 0 0 1.0197 2.4546 -0.0758 C 0 0 0 0 0 0 0.8280 0.1847 0.7463 O 0 0 0 0 0 0 -0.5646 0.0498 0.5094 C 0 0 0 0 0 0 -1.1205 -1.1994 1.1605 C 0 0 0 0 0 0 -1.1409 -2.4143 0.4451 C 0 0 0 0 0 0 -1.6619 -3.5788 1.0423 C 0 0 0 0 0 0 -2.1610 -3.5321 2.3581 C 0 0 0 0 0 0 -2.1349 -2.3218 3.0782 C 0 0 0 0 0 0 -1.6137 -1.1565 2.4812 C 0 0 0 0 0 0 -2.8052 -4.9553 3.0891 Cl 0 0 0 0 0 0 2.7067 -0.7688 -1.2371 C 0 0 0 0 0 0 2.2710 -1.1511 -2.6784 C 0 0 0 0 0 0 0.8640 -0.6586 -3.0294 C 0 0 0 0 0 0 -0.1040 -1.3861 -2.7319 O 0 0 0 0 0 0 -2.7754 4.9748 -1.2682 C 0 0 0 0 0 0 -9.5917 4.9133 0.2511 H 0 0 0 0 0 0 -10.7217 3.5506 0.2891 H 0 0 0 0 0 0 -9.2734 3.5281 1.2952 H 0 0 0 0 0 0 -7.6383 2.0174 0.5038 H 0 0 0 0 0 0 -6.9397 1.4283 -3.6983 H 0 0 0 0 0 0 -10.8469 4.6043 -1.7246 H 0 0 0 0 0 0 -10.5670 4.3718 -3.3890 H 0 0 0 0 0 0 -8.7357 4.1947 -4.8650 H 0 0 0 0 0 0 -8.1618 2.5971 -5.3420 H 0 0 0 0 0 0 -9.8536 2.8219 -4.8969 H 0 0 0 0 0 0 -4.5044 -0.9354 -2.3442 H 0 0 0 0 0 0 -2.1626 -0.4707 -3.1096 H 0 0 0 0 0 0 -4.9557 3.1577 -1.0152 H 0 0 0 0 0 0 -0.2184 5.3969 -2.7596 H 0 0 0 0 0 0 0.7891 4.1027 -3.3363 H 0 0 0 0 0 0 3.1408 3.6739 -2.4689 H 0 0 0 0 0 0 3.9373 1.3410 -2.3982 H 0 0 0 0 0 0 0.1845 2.7676 0.5308 H 0 0 0 0 0 0 -1.1024 0.9165 0.8943 H 0 0 0 0 0 0 -0.7612 0.0043 -0.5616 H 0 0 0 0 0 0 -0.7487 -2.4537 -0.5627 H 0 0 0 0 0 0 -1.6727 -4.5073 0.4907 H 0 0 0 0 0 0 -2.5108 -2.2913 4.0901 H 0 0 0 0 0 0 -1.5852 -0.2321 3.0392 H 0 0 0 0 0 0 3.7626 -0.9964 -1.0963 H 0 0 0 0 0 0 2.1646 -1.3934 -0.5271 H 0 0 0 0 0 0 2.9602 -0.7221 -3.4048 H 0 0 0 0 0 0 2.3138 -2.2316 -2.8121 H 0 0 0 0 0 0 -3.5966 5.3435 -1.8845 H 0 0 0 0 0 0 -3.1299 4.7753 -0.2559 H 0 0 0 0 0 0 -1.9946 5.7344 -1.2190 H 0 0 0 0 0 0 0.7259 0.4805 -3.5395 O 0 5 0 0 0 0 -1.0391 2.1445 -2.7546 N 0 3 0 0 0 0 -0.2295 1.5723 -3.1135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 9 50 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 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 15 2 0 0 0 14 73 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 73 2 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 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 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 72 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 73 74 1 0 0 0 M CHG 2 72 -1 73 1 M END > ZINC03939822 > -89.0401 > 8.77003e-05 > 1 $$$$ ZINC03939823 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -1.9287 4.5000 1.9384 C 0 0 0 0 0 0 -1.4680 4.0246 0.6283 N 0 0 0 0 0 0 -2.4219 3.6802 -0.3330 C 0 0 0 0 0 0 -3.8144 3.7035 -0.3206 C 0 0 0 0 0 0 -4.4794 3.2675 -1.4977 C 0 0 0 0 0 0 -3.7358 2.8563 -2.6246 C 0 0 0 0 0 0 -2.3274 2.8374 -2.6228 C 0 0 0 0 0 0 -1.6976 3.2469 -1.4572 C 0 0 0 0 0 0 -0.2051 3.8143 0.1416 C 0 0 0 0 0 0 1.0866 4.0503 0.8813 C 0 0 0 0 0 0 1.4259 2.9908 1.7789 O 0 0 0 0 0 0 1.7022 1.8376 1.0996 C 0 0 0 0 0 0 2.8940 1.7259 0.3596 C 0 0 0 0 0 0 3.0156 0.7125 -0.6027 C 0 0 0 0 0 0 1.9438 -0.1742 -0.8326 C 0 0 0 0 0 0 0.8223 -0.1693 0.0323 C 0 0 0 0 0 0 0.7176 0.8361 1.0125 C 0 0 0 0 0 0 -0.2036 -1.0678 -0.1220 O 0 0 0 0 0 0 -1.2772 -0.5967 -0.9307 C 0 0 0 0 0 0 -2.5878 -0.4329 -0.1782 C 0 0 0 0 0 0 -3.7649 -0.1648 -0.9068 C 0 0 0 0 0 0 -4.9880 0.0350 -0.2369 C 0 0 0 0 0 0 -5.0379 -0.0309 1.1683 C 0 0 0 0 0 0 -3.8695 -0.3137 1.9010 C 0 0 0 0 0 0 -2.6478 -0.5186 1.2297 C 0 0 0 0 0 0 -6.5268 0.2482 1.9917 Cl 0 0 0 0 0 0 1.9426 -0.9681 -2.1305 C 0 0 0 0 0 0 1.9503 -0.0546 -3.3885 C 0 0 0 0 0 0 0.8808 1.0410 -3.3446 C 0 0 0 0 0 0 -0.2601 0.7608 -3.7642 O 0 0 0 0 0 0 -5.8483 3.2050 -1.6251 O 0 0 0 0 0 0 -6.6535 3.4174 -0.4714 C 0 0 0 0 0 0 -8.1215 3.1707 -0.7606 C 0 0 0 0 0 0 -8.6788 3.5673 -1.9948 C 0 0 0 0 0 0 -10.0456 3.3505 -2.2580 C 0 0 0 0 0 0 -10.8620 2.7408 -1.2860 C 0 0 0 0 0 0 -10.3117 2.3504 -0.0499 C 0 0 0 0 0 0 -8.9452 2.5680 0.2138 C 0 0 0 0 0 0 -2.4459 5.4531 1.8199 H 0 0 0 0 0 0 -2.6005 3.7618 2.3790 H 0 0 0 0 0 0 -1.0766 4.6348 2.6054 H 0 0 0 0 0 0 -4.3402 4.0307 0.5596 H 0 0 0 0 0 0 -4.2596 2.5210 -3.5099 H 0 0 0 0 0 0 -1.7551 2.4898 -3.4761 H 0 0 0 0 0 0 0.9973 4.9701 1.4588 H 0 0 0 0 0 0 1.8868 4.2300 0.1614 H 0 0 0 0 0 0 3.6657 2.4769 0.4407 H 0 0 0 0 0 0 3.8731 0.7051 -1.2590 H 0 0 0 0 0 0 -0.1774 0.9151 1.6085 H 0 0 0 0 0 0 -1.0483 0.3677 -1.3811 H 0 0 0 0 0 0 -1.4207 -1.2974 -1.7538 H 0 0 0 0 0 0 -3.7227 -0.1098 -1.9855 H 0 0 0 0 0 0 -5.8864 0.2435 -0.8000 H 0 0 0 0 0 0 -3.9100 -0.3761 2.9785 H 0 0 0 0 0 0 -1.7580 -0.7440 1.7994 H 0 0 0 0 0 0 2.8163 -1.6186 -2.1423 H 0 0 0 0 0 0 1.0760 -1.6267 -2.1739 H 0 0 0 0 0 0 2.9180 0.4347 -3.4926 H 0 0 0 0 0 0 1.8092 -0.6519 -4.2888 H 0 0 0 0 0 0 -6.3346 2.7551 0.3347 H 0 0 0 0 0 0 -6.5465 4.4460 -0.1243 H 0 0 0 0 0 0 -8.0578 4.0364 -2.7443 H 0 0 0 0 0 0 -10.4680 3.6515 -3.2060 H 0 0 0 0 0 0 -11.9103 2.5730 -1.4881 H 0 0 0 0 0 0 -10.9381 1.8832 0.6965 H 0 0 0 0 0 0 -8.5341 2.2649 1.1660 H 0 0 0 0 0 0 1.1617 2.1480 -2.8219 O 0 5 0 0 0 0 -0.3544 3.3152 -1.1194 N 0 3 0 0 0 0 0.3991 2.9223 -1.7400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 68 1 0 0 0 9 10 1 0 0 0 9 68 2 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 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 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 26 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 27 28 1 0 0 0 27 56 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 30 2 0 0 0 29 67 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939823 > -64.2451 > 8.09366e-05 > 1 $$$$ ZINC03939823 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -1.9287 4.5000 1.9384 C 0 0 0 0 0 0 -1.4680 4.0246 0.6283 N 0 0 0 0 0 0 -2.4219 3.6802 -0.3330 C 0 0 0 0 0 0 -3.8144 3.7035 -0.3206 C 0 0 0 0 0 0 -4.4794 3.2675 -1.4977 C 0 0 0 0 0 0 -3.7358 2.8563 -2.6246 C 0 0 0 0 0 0 -2.3274 2.8374 -2.6228 C 0 0 0 0 0 0 -1.6976 3.2469 -1.4572 C 0 0 0 0 0 0 -0.2051 3.8143 0.1416 C 0 0 0 0 0 0 1.0866 4.0503 0.8813 C 0 0 0 0 0 0 1.4259 2.9908 1.7789 O 0 0 0 0 0 0 1.7022 1.8376 1.0996 C 0 0 0 0 0 0 2.8940 1.7259 0.3596 C 0 0 0 0 0 0 3.0156 0.7125 -0.6027 C 0 0 0 0 0 0 1.9438 -0.1742 -0.8326 C 0 0 0 0 0 0 0.8223 -0.1693 0.0323 C 0 0 0 0 0 0 0.7176 0.8361 1.0125 C 0 0 0 0 0 0 -0.2036 -1.0678 -0.1220 O 0 0 0 0 0 0 -1.2772 -0.5967 -0.9307 C 0 0 0 0 0 0 -2.5878 -0.4329 -0.1782 C 0 0 0 0 0 0 -3.7649 -0.1648 -0.9068 C 0 0 0 0 0 0 -4.9880 0.0350 -0.2369 C 0 0 0 0 0 0 -5.0379 -0.0309 1.1683 C 0 0 0 0 0 0 -3.8695 -0.3137 1.9010 C 0 0 0 0 0 0 -2.6478 -0.5186 1.2297 C 0 0 0 0 0 0 -6.5268 0.2482 1.9917 Cl 0 0 0 0 0 0 1.9426 -0.9681 -2.1305 C 0 0 0 0 0 0 1.9503 -0.0546 -3.3885 C 0 0 0 0 0 0 0.8808 1.0410 -3.3446 C 0 0 0 0 0 0 -0.2601 0.7608 -3.7642 O 0 0 0 0 0 0 -5.8483 3.2050 -1.6251 O 0 0 0 0 0 0 -6.6535 3.4174 -0.4714 C 0 0 0 0 0 0 -8.1215 3.1707 -0.7606 C 0 0 0 0 0 0 -8.6788 3.5673 -1.9948 C 0 0 0 0 0 0 -10.0456 3.3505 -2.2580 C 0 0 0 0 0 0 -10.8620 2.7408 -1.2860 C 0 0 0 0 0 0 -10.3117 2.3504 -0.0499 C 0 0 0 0 0 0 -8.9452 2.5680 0.2138 C 0 0 0 0 0 0 -2.4459 5.4531 1.8199 H 0 0 0 0 0 0 -2.6005 3.7618 2.3790 H 0 0 0 0 0 0 -1.0766 4.6348 2.6054 H 0 0 0 0 0 0 -4.3402 4.0307 0.5596 H 0 0 0 0 0 0 -4.2596 2.5210 -3.5099 H 0 0 0 0 0 0 -1.7551 2.4898 -3.4761 H 0 0 0 0 0 0 0.9973 4.9701 1.4588 H 0 0 0 0 0 0 1.8868 4.2300 0.1614 H 0 0 0 0 0 0 3.6657 2.4769 0.4407 H 0 0 0 0 0 0 3.8731 0.7051 -1.2590 H 0 0 0 0 0 0 -0.1774 0.9151 1.6085 H 0 0 0 0 0 0 -1.0483 0.3677 -1.3811 H 0 0 0 0 0 0 -1.4207 -1.2974 -1.7538 H 0 0 0 0 0 0 -3.7227 -0.1098 -1.9855 H 0 0 0 0 0 0 -5.8864 0.2435 -0.8000 H 0 0 0 0 0 0 -3.9100 -0.3761 2.9785 H 0 0 0 0 0 0 -1.7580 -0.7440 1.7994 H 0 0 0 0 0 0 2.8163 -1.6186 -2.1423 H 0 0 0 0 0 0 1.0760 -1.6267 -2.1739 H 0 0 0 0 0 0 2.9180 0.4347 -3.4926 H 0 0 0 0 0 0 1.8092 -0.6519 -4.2888 H 0 0 0 0 0 0 -6.3346 2.7551 0.3347 H 0 0 0 0 0 0 -6.5465 4.4460 -0.1243 H 0 0 0 0 0 0 -8.0578 4.0364 -2.7443 H 0 0 0 0 0 0 -10.4680 3.6515 -3.2060 H 0 0 0 0 0 0 -11.9103 2.5730 -1.4881 H 0 0 0 0 0 0 -10.9381 1.8832 0.6965 H 0 0 0 0 0 0 -8.5341 2.2649 1.1660 H 0 0 0 0 0 0 1.1617 2.1480 -2.8219 O 0 5 0 0 0 0 -0.3544 3.3152 -1.1194 N 0 3 0 0 0 0 0.3991 2.9223 -1.7400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 68 1 0 0 0 9 10 1 0 0 0 9 68 2 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 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 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 26 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 27 28 1 0 0 0 27 56 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 30 2 0 0 0 29 67 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939823 > -64.2451 > 8.09366e-05 > 1 $$$$ ZINC03939824 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 1.7053 -1.8672 -2.6407 C 0 0 0 0 0 0 1.5471 -3.0024 -3.6618 C 0 0 0 0 0 0 2.6834 -4.0226 -3.5357 C 0 0 0 0 0 0 1.4962 -2.4777 -5.0185 N 0 0 0 0 0 0 0.4663 -1.8708 -5.6425 C 0 0 0 0 0 0 -0.7959 -1.7107 -5.0276 C 0 0 0 0 0 0 -1.8459 -1.0701 -5.7133 C 0 0 0 0 0 0 -1.6473 -0.5920 -7.0219 C 0 0 0 0 0 0 -0.3979 -0.7575 -7.6495 C 0 0 0 0 0 0 0.6579 -1.3872 -6.9536 C 0 0 0 0 0 0 -0.2274 -0.2949 -8.9299 O 0 0 0 0 0 0 0.1533 -1.1925 -9.8948 C 0 0 0 0 0 0 1.2273 -0.8484 -10.7422 C 0 0 0 0 0 0 1.6729 -1.7212 -11.7550 C 0 0 0 0 0 0 0.9901 -2.9221 -11.8970 C 0 0 0 0 0 0 -0.0877 -3.2693 -11.0621 C 0 0 0 0 0 0 -0.5294 -2.4232 -10.0488 C 0 0 0 0 0 0 -0.5223 -4.5239 -11.4964 N 0 0 0 0 0 0 0.2376 -4.9512 -12.5529 C 0 0 0 0 0 0 0.0620 -6.2373 -13.3183 C 0 0 0 0 0 0 -0.9557 -6.1624 -14.3205 O 0 0 0 0 0 0 -0.5921 -5.3211 -15.3350 C 0 0 0 0 0 0 0.3917 -5.7201 -16.2591 C 0 0 0 0 0 0 1.0075 -4.7560 -17.0717 C 0 0 0 0 0 0 0.6527 -3.3979 -16.9428 C 0 0 0 0 0 0 -0.4472 -3.0221 -16.1371 C 0 0 0 0 0 0 -1.0868 -4.0033 -15.3509 C 0 0 0 0 0 0 -0.8165 -1.7022 -16.0563 O 0 0 0 0 0 0 -0.7325 -1.1484 -14.7526 C 0 0 0 0 0 0 -0.8183 0.3632 -14.7845 C 0 0 0 0 0 0 0.3577 1.1305 -14.9136 C 0 0 0 0 0 0 0.2861 2.5370 -14.9380 C 0 0 0 0 0 0 -0.9624 3.1802 -14.8369 C 0 0 0 0 0 0 -2.1397 2.4165 -14.7157 C 0 0 0 0 0 0 -2.0687 1.0092 -14.6913 C 0 0 0 0 0 0 -1.0517 4.9024 -14.8601 Cl 0 0 0 0 0 0 1.6121 -2.3512 -17.4890 C 0 0 0 0 0 0 2.9995 -2.4015 -16.7916 C 0 0 0 0 0 0 2.9015 -2.4157 -15.2634 C 0 0 0 0 0 0 2.8367 -1.3216 -14.6689 O 0 0 0 0 0 0 -1.6656 -5.1452 -10.8166 C 0 0 0 0 0 0 2.6323 -1.3149 -2.7985 H 0 0 0 0 0 0 0.8834 -1.1537 -2.7003 H 0 0 0 0 0 0 1.7225 -2.2566 -1.6223 H 0 0 0 0 0 0 0.6127 -3.5283 -3.4596 H 0 0 0 0 0 0 2.7093 -4.4546 -2.5346 H 0 0 0 0 0 0 2.5554 -4.8459 -4.2394 H 0 0 0 0 0 0 3.6572 -3.5684 -3.7222 H 0 0 0 0 0 0 2.3682 -2.5278 -5.5262 H 0 0 0 0 0 0 -0.9748 -2.0675 -4.0246 H 0 0 0 0 0 0 -2.8040 -0.9436 -5.2306 H 0 0 0 0 0 0 -2.4541 -0.0967 -7.5434 H 0 0 0 0 0 0 1.6180 -1.4984 -7.4351 H 0 0 0 0 0 0 1.7189 0.1077 -10.6190 H 0 0 0 0 0 0 2.4915 -1.4600 -12.4161 H 0 0 0 0 0 0 -1.3562 -2.6860 -9.4086 H 0 0 0 0 0 0 1.0201 -6.5333 -13.7491 H 0 0 0 0 0 0 -0.2047 -7.0297 -12.6196 H 0 0 0 0 0 0 0.7577 -6.7360 -16.2692 H 0 0 0 0 0 0 1.8505 -5.0380 -17.6849 H 0 0 0 0 0 0 -1.8738 -3.7241 -14.6681 H 0 0 0 0 0 0 -1.5349 -1.5333 -14.1228 H 0 0 0 0 0 0 0.2069 -1.4365 -14.2813 H 0 0 0 0 0 0 1.3169 0.6372 -15.0013 H 0 0 0 0 0 0 1.1898 3.1198 -15.0397 H 0 0 0 0 0 0 -3.0964 2.9125 -14.6469 H 0 0 0 0 0 0 -2.9739 0.4257 -14.6090 H 0 0 0 0 0 0 1.7300 -2.5070 -18.5606 H 0 0 0 0 0 0 1.1945 -1.3512 -17.3722 H 0 0 0 0 0 0 3.5393 -3.2979 -17.0948 H 0 0 0 0 0 0 3.6093 -1.5534 -17.1017 H 0 0 0 0 0 0 -1.3934 -5.3804 -9.7867 H 0 0 0 0 0 0 -2.5158 -4.4618 -10.8307 H 0 0 0 0 0 0 -1.9504 -6.0636 -11.3309 H 0 0 0 0 0 0 2.8224 -3.5180 -14.6673 O 0 5 0 0 0 0 1.1480 -3.9651 -12.7977 N 0 3 0 0 0 0 1.8286 -3.9221 -13.6019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 53 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 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 76 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 76 2 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 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 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 75 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03939824 > -73.7642 > 7.19873e-05 > 1 $$$$ ZINC03939824 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 1.7053 -1.8672 -2.6407 C 0 0 0 0 0 0 1.5471 -3.0024 -3.6618 C 0 0 0 0 0 0 2.6834 -4.0226 -3.5357 C 0 0 0 0 0 0 1.4962 -2.4777 -5.0185 N 0 0 0 0 0 0 0.4663 -1.8708 -5.6425 C 0 0 0 0 0 0 -0.7959 -1.7107 -5.0276 C 0 0 0 0 0 0 -1.8459 -1.0701 -5.7133 C 0 0 0 0 0 0 -1.6473 -0.5920 -7.0219 C 0 0 0 0 0 0 -0.3979 -0.7575 -7.6495 C 0 0 0 0 0 0 0.6579 -1.3872 -6.9536 C 0 0 0 0 0 0 -0.2274 -0.2949 -8.9299 O 0 0 0 0 0 0 0.1533 -1.1925 -9.8948 C 0 0 0 0 0 0 1.2273 -0.8484 -10.7422 C 0 0 0 0 0 0 1.6729 -1.7212 -11.7550 C 0 0 0 0 0 0 0.9901 -2.9221 -11.8970 C 0 0 0 0 0 0 -0.0877 -3.2693 -11.0621 C 0 0 0 0 0 0 -0.5294 -2.4232 -10.0488 C 0 0 0 0 0 0 -0.5223 -4.5239 -11.4964 N 0 0 0 0 0 0 0.2376 -4.9512 -12.5529 C 0 0 0 0 0 0 0.0620 -6.2373 -13.3183 C 0 0 0 0 0 0 -0.9557 -6.1624 -14.3205 O 0 0 0 0 0 0 -0.5921 -5.3211 -15.3350 C 0 0 0 0 0 0 0.3917 -5.7201 -16.2591 C 0 0 0 0 0 0 1.0075 -4.7560 -17.0717 C 0 0 0 0 0 0 0.6527 -3.3979 -16.9428 C 0 0 0 0 0 0 -0.4472 -3.0221 -16.1371 C 0 0 0 0 0 0 -1.0868 -4.0033 -15.3509 C 0 0 0 0 0 0 -0.8165 -1.7022 -16.0563 O 0 0 0 0 0 0 -0.7325 -1.1484 -14.7526 C 0 0 0 0 0 0 -0.8183 0.3632 -14.7845 C 0 0 0 0 0 0 0.3577 1.1305 -14.9136 C 0 0 0 0 0 0 0.2861 2.5370 -14.9380 C 0 0 0 0 0 0 -0.9624 3.1802 -14.8369 C 0 0 0 0 0 0 -2.1397 2.4165 -14.7157 C 0 0 0 0 0 0 -2.0687 1.0092 -14.6913 C 0 0 0 0 0 0 -1.0517 4.9024 -14.8601 Cl 0 0 0 0 0 0 1.6121 -2.3512 -17.4890 C 0 0 0 0 0 0 2.9995 -2.4015 -16.7916 C 0 0 0 0 0 0 2.9015 -2.4157 -15.2634 C 0 0 0 0 0 0 2.8367 -1.3216 -14.6689 O 0 0 0 0 0 0 -1.6656 -5.1452 -10.8166 C 0 0 0 0 0 0 2.6323 -1.3149 -2.7985 H 0 0 0 0 0 0 0.8834 -1.1537 -2.7003 H 0 0 0 0 0 0 1.7225 -2.2566 -1.6223 H 0 0 0 0 0 0 0.6127 -3.5283 -3.4596 H 0 0 0 0 0 0 2.7093 -4.4546 -2.5346 H 0 0 0 0 0 0 2.5554 -4.8459 -4.2394 H 0 0 0 0 0 0 3.6572 -3.5684 -3.7222 H 0 0 0 0 0 0 2.3682 -2.5278 -5.5262 H 0 0 0 0 0 0 -0.9748 -2.0675 -4.0246 H 0 0 0 0 0 0 -2.8040 -0.9436 -5.2306 H 0 0 0 0 0 0 -2.4541 -0.0967 -7.5434 H 0 0 0 0 0 0 1.6180 -1.4984 -7.4351 H 0 0 0 0 0 0 1.7189 0.1077 -10.6190 H 0 0 0 0 0 0 2.4915 -1.4600 -12.4161 H 0 0 0 0 0 0 -1.3562 -2.6860 -9.4086 H 0 0 0 0 0 0 1.0201 -6.5333 -13.7491 H 0 0 0 0 0 0 -0.2047 -7.0297 -12.6196 H 0 0 0 0 0 0 0.7577 -6.7360 -16.2692 H 0 0 0 0 0 0 1.8505 -5.0380 -17.6849 H 0 0 0 0 0 0 -1.8738 -3.7241 -14.6681 H 0 0 0 0 0 0 -1.5349 -1.5333 -14.1228 H 0 0 0 0 0 0 0.2069 -1.4365 -14.2813 H 0 0 0 0 0 0 1.3169 0.6372 -15.0013 H 0 0 0 0 0 0 1.1898 3.1198 -15.0397 H 0 0 0 0 0 0 -3.0964 2.9125 -14.6469 H 0 0 0 0 0 0 -2.9739 0.4257 -14.6090 H 0 0 0 0 0 0 1.7300 -2.5070 -18.5606 H 0 0 0 0 0 0 1.1945 -1.3512 -17.3722 H 0 0 0 0 0 0 3.5393 -3.2979 -17.0948 H 0 0 0 0 0 0 3.6093 -1.5534 -17.1017 H 0 0 0 0 0 0 -1.3934 -5.3804 -9.7867 H 0 0 0 0 0 0 -2.5158 -4.4618 -10.8307 H 0 0 0 0 0 0 -1.9504 -6.0636 -11.3309 H 0 0 0 0 0 0 2.8224 -3.5180 -14.6673 O 0 5 0 0 0 0 1.1480 -3.9651 -12.7977 N 0 3 0 0 0 0 1.8286 -3.9221 -13.6019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 53 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 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 2 0 0 0 15 76 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 76 2 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 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 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 75 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 41 74 1 0 0 0 76 77 1 0 0 0 M CHG 2 75 -1 76 1 M END > ZINC03939824 > -73.7642 > 7.19873e-05 > 1 $$$$ ZINC03939826 3D Structure written by MMmdl. 79 84 0 0 1 0 999 V2000 -3.1477 4.4897 -1.4927 C 0 0 0 0 0 0 -2.4147 3.2887 -1.9117 N 0 0 0 0 0 0 -3.0926 2.0675 -1.9398 C 0 0 0 0 0 0 -4.4076 1.7183 -1.6453 C 0 0 0 0 0 0 -4.7541 0.3519 -1.7733 C 0 0 0 0 0 0 -3.7986 -0.6043 -2.1766 C 0 0 0 0 0 0 -2.4745 -0.2338 -2.4862 C 0 0 0 0 0 0 -2.1478 1.1091 -2.3498 C 0 0 0 0 0 0 -1.1068 3.1153 -2.2804 C 0 0 0 0 0 0 -0.0460 4.1838 -2.3416 C 0 0 0 0 0 0 0.5420 4.4678 -1.0691 O 0 0 0 0 0 0 1.2843 3.4117 -0.6188 C 0 0 0 0 0 0 2.5277 3.1239 -1.2122 C 0 0 0 0 0 0 3.1194 1.8691 -1.0019 C 0 0 0 0 0 0 2.4575 0.9026 -0.2179 C 0 0 0 0 0 0 1.2954 1.2492 0.5098 C 0 0 0 0 0 0 0.7262 2.5264 0.3227 C 0 0 0 0 0 0 0.6854 0.3151 1.3099 O 0 0 0 0 0 0 -0.6470 0.0023 0.9356 C 0 0 0 0 0 0 -1.1379 -1.2533 1.6255 C 0 0 0 0 0 0 -0.9390 -2.5107 1.0192 C 0 0 0 0 0 0 -1.3982 -3.6823 1.6521 C 0 0 0 0 0 0 -2.0549 -3.5998 2.8950 C 0 0 0 0 0 0 -2.2481 -2.3460 3.5069 C 0 0 0 0 0 0 -1.7888 -1.1734 2.8742 C 0 0 0 0 0 0 -2.6239 -5.0324 3.6686 Cl 0 0 0 0 0 0 2.8800 -0.5516 -0.3648 C 0 0 0 0 0 0 2.6629 -1.0860 -1.8073 C 0 0 0 0 0 0 1.2628 -0.7886 -2.3518 C 0 0 0 0 0 0 1.0646 0.2852 -2.9719 O 0 0 0 0 0 0 -6.0246 -0.0768 -1.4857 O 0 0 0 0 0 0 -7.0718 0.5701 -2.0895 C 0 0 0 0 0 0 -7.1968 0.6027 -3.4935 C 0 0 0 0 0 0 -8.2764 1.2806 -4.0915 C 0 0 0 0 0 0 -9.2518 1.9273 -3.2986 C 0 0 0 0 0 0 -9.1227 1.8788 -1.8917 C 0 0 0 0 0 0 -8.0427 1.2034 -1.2917 C 0 0 0 0 0 0 -10.2869 2.5807 -3.8749 N 0 0 0 0 0 0 -11.6505 2.5889 -3.3378 C 0 0 0 0 0 0 -12.2448 4.0095 -3.3406 C 0 0 0 0 0 0 -12.2007 4.5440 -4.6593 O 0 0 0 0 0 0 -10.8639 4.6376 -5.1396 C 0 0 0 0 0 0 -10.2114 3.2411 -5.1804 C 0 0 0 0 0 0 -3.9242 4.7168 -2.2245 H 0 0 0 0 0 0 -3.5965 4.3216 -0.5127 H 0 0 0 0 0 0 -2.4645 5.3365 -1.4204 H 0 0 0 0 0 0 -5.1332 2.4497 -1.3281 H 0 0 0 0 0 0 -4.0820 -1.6463 -2.2453 H 0 0 0 0 0 0 -1.7318 -0.9639 -2.7875 H 0 0 0 0 0 0 -0.4918 5.1016 -2.7240 H 0 0 0 0 0 0 0.7121 3.8968 -3.0723 H 0 0 0 0 0 0 2.9736 3.8105 -1.9163 H 0 0 0 0 0 0 4.0043 1.5988 -1.5588 H 0 0 0 0 0 0 -0.2044 2.7822 0.8044 H 0 0 0 0 0 0 -1.3163 0.8258 1.1856 H 0 0 0 0 0 0 -0.7106 -0.1422 -0.1428 H 0 0 0 0 0 0 -0.4256 -2.5765 0.0689 H 0 0 0 0 0 0 -1.2408 -4.6432 1.1847 H 0 0 0 0 0 0 -2.7445 -2.2869 4.4641 H 0 0 0 0 0 0 -1.9288 -0.2143 3.3506 H 0 0 0 0 0 0 3.9301 -0.6424 -0.0898 H 0 0 0 0 0 0 2.3284 -1.1826 0.3321 H 0 0 0 0 0 0 3.3833 -0.6329 -2.4875 H 0 0 0 0 0 0 2.8380 -2.1608 -1.8425 H 0 0 0 0 0 0 -6.4700 0.1054 -4.1187 H 0 0 0 0 0 0 -8.3569 1.2778 -5.1682 H 0 0 0 0 0 0 -9.8399 2.3741 -1.2551 H 0 0 0 0 0 0 -7.9603 1.1746 -0.2151 H 0 0 0 0 0 0 -12.2674 1.9415 -3.9627 H 0 0 0 0 0 0 -11.7009 2.1669 -2.3348 H 0 0 0 0 0 0 -11.7037 4.6589 -2.6505 H 0 0 0 0 0 0 -13.2817 3.9827 -3.0050 H 0 0 0 0 0 0 -10.2870 5.3137 -4.5064 H 0 0 0 0 0 0 -10.8765 5.0743 -6.1384 H 0 0 0 0 0 0 -9.1764 3.3507 -5.5053 H 0 0 0 0 0 0 -10.7136 2.6188 -5.9225 H 0 0 0 0 0 0 0.3499 -1.5994 -2.0990 O 0 5 0 0 0 0 -0.9502 1.7842 -2.5344 N 0 3 0 0 0 0 -0.0460 1.2866 -2.7506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 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 47 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 78 1 0 0 0 9 10 1 0 0 0 9 78 2 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 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 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 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 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 77 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 38 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 73 1 0 0 0 42 74 1 0 0 0 43 75 1 0 0 0 43 76 1 0 0 0 78 79 1 0 0 0 M CHG 2 77 -1 78 1 M END > ZINC03939826 > -49.5101 > 7.79588e-05 > 1 $$$$ ZINC03939826 3D Structure written by MMmdl. 79 84 0 0 1 0 999 V2000 -3.1477 4.4897 -1.4927 C 0 0 0 0 0 0 -2.4147 3.2887 -1.9117 N 0 0 0 0 0 0 -3.0926 2.0675 -1.9398 C 0 0 0 0 0 0 -4.4076 1.7183 -1.6453 C 0 0 0 0 0 0 -4.7541 0.3519 -1.7733 C 0 0 0 0 0 0 -3.7986 -0.6043 -2.1766 C 0 0 0 0 0 0 -2.4745 -0.2338 -2.4862 C 0 0 0 0 0 0 -2.1478 1.1091 -2.3498 C 0 0 0 0 0 0 -1.1068 3.1153 -2.2804 C 0 0 0 0 0 0 -0.0460 4.1838 -2.3416 C 0 0 0 0 0 0 0.5420 4.4678 -1.0691 O 0 0 0 0 0 0 1.2843 3.4117 -0.6188 C 0 0 0 0 0 0 2.5277 3.1239 -1.2122 C 0 0 0 0 0 0 3.1194 1.8691 -1.0019 C 0 0 0 0 0 0 2.4575 0.9026 -0.2179 C 0 0 0 0 0 0 1.2954 1.2492 0.5098 C 0 0 0 0 0 0 0.7262 2.5264 0.3227 C 0 0 0 0 0 0 0.6854 0.3151 1.3099 O 0 0 0 0 0 0 -0.6470 0.0023 0.9356 C 0 0 0 0 0 0 -1.1379 -1.2533 1.6255 C 0 0 0 0 0 0 -0.9390 -2.5107 1.0192 C 0 0 0 0 0 0 -1.3982 -3.6823 1.6521 C 0 0 0 0 0 0 -2.0549 -3.5998 2.8950 C 0 0 0 0 0 0 -2.2481 -2.3460 3.5069 C 0 0 0 0 0 0 -1.7888 -1.1734 2.8742 C 0 0 0 0 0 0 -2.6239 -5.0324 3.6686 Cl 0 0 0 0 0 0 2.8800 -0.5516 -0.3648 C 0 0 0 0 0 0 2.6629 -1.0860 -1.8073 C 0 0 0 0 0 0 1.2628 -0.7886 -2.3518 C 0 0 0 0 0 0 1.0646 0.2852 -2.9719 O 0 0 0 0 0 0 -6.0246 -0.0768 -1.4857 O 0 0 0 0 0 0 -7.0718 0.5701 -2.0895 C 0 0 0 0 0 0 -7.1968 0.6027 -3.4935 C 0 0 0 0 0 0 -8.2764 1.2806 -4.0915 C 0 0 0 0 0 0 -9.2518 1.9273 -3.2986 C 0 0 0 0 0 0 -9.1227 1.8788 -1.8917 C 0 0 0 0 0 0 -8.0427 1.2034 -1.2917 C 0 0 0 0 0 0 -10.2869 2.5807 -3.8749 N 0 0 0 0 0 0 -11.6505 2.5889 -3.3378 C 0 0 0 0 0 0 -12.2448 4.0095 -3.3406 C 0 0 0 0 0 0 -12.2007 4.5440 -4.6593 O 0 0 0 0 0 0 -10.8639 4.6376 -5.1396 C 0 0 0 0 0 0 -10.2114 3.2411 -5.1804 C 0 0 0 0 0 0 -3.9242 4.7168 -2.2245 H 0 0 0 0 0 0 -3.5965 4.3216 -0.5127 H 0 0 0 0 0 0 -2.4645 5.3365 -1.4204 H 0 0 0 0 0 0 -5.1332 2.4497 -1.3281 H 0 0 0 0 0 0 -4.0820 -1.6463 -2.2453 H 0 0 0 0 0 0 -1.7318 -0.9639 -2.7875 H 0 0 0 0 0 0 -0.4918 5.1016 -2.7240 H 0 0 0 0 0 0 0.7121 3.8968 -3.0723 H 0 0 0 0 0 0 2.9736 3.8105 -1.9163 H 0 0 0 0 0 0 4.0043 1.5988 -1.5588 H 0 0 0 0 0 0 -0.2044 2.7822 0.8044 H 0 0 0 0 0 0 -1.3163 0.8258 1.1856 H 0 0 0 0 0 0 -0.7106 -0.1422 -0.1428 H 0 0 0 0 0 0 -0.4256 -2.5765 0.0689 H 0 0 0 0 0 0 -1.2408 -4.6432 1.1847 H 0 0 0 0 0 0 -2.7445 -2.2869 4.4641 H 0 0 0 0 0 0 -1.9288 -0.2143 3.3506 H 0 0 0 0 0 0 3.9301 -0.6424 -0.0898 H 0 0 0 0 0 0 2.3284 -1.1826 0.3321 H 0 0 0 0 0 0 3.3833 -0.6329 -2.4875 H 0 0 0 0 0 0 2.8380 -2.1608 -1.8425 H 0 0 0 0 0 0 -6.4700 0.1054 -4.1187 H 0 0 0 0 0 0 -8.3569 1.2778 -5.1682 H 0 0 0 0 0 0 -9.8399 2.3741 -1.2551 H 0 0 0 0 0 0 -7.9603 1.1746 -0.2151 H 0 0 0 0 0 0 -12.2674 1.9415 -3.9627 H 0 0 0 0 0 0 -11.7009 2.1669 -2.3348 H 0 0 0 0 0 0 -11.7037 4.6589 -2.6505 H 0 0 0 0 0 0 -13.2817 3.9827 -3.0050 H 0 0 0 0 0 0 -10.2870 5.3137 -4.5064 H 0 0 0 0 0 0 -10.8765 5.0743 -6.1384 H 0 0 0 0 0 0 -9.1764 3.3507 -5.5053 H 0 0 0 0 0 0 -10.7136 2.6188 -5.9225 H 0 0 0 0 0 0 0.3499 -1.5994 -2.0990 O 0 5 0 0 0 0 -0.9502 1.7842 -2.5344 N 0 3 0 0 0 0 -0.0460 1.2866 -2.7506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 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 47 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 78 1 0 0 0 9 10 1 0 0 0 9 78 2 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 10 51 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 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 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 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 77 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 38 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 40 72 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 73 1 0 0 0 42 74 1 0 0 0 43 75 1 0 0 0 43 76 1 0 0 0 78 79 1 0 0 0 M CHG 2 77 -1 78 1 M END > ZINC03939826 > -49.5101 > 7.79588e-05 > 1 $$$$ ZINC03939829 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.1486 2.4374 -1.3787 C 0 0 0 0 0 0 3.6517 1.4469 -0.4377 N 0 0 0 0 0 0 2.3210 1.1590 -0.1556 C 0 0 0 0 0 0 1.0934 1.6657 -0.6204 C 0 0 0 0 0 0 -0.1159 1.1461 -0.1185 C 0 0 0 0 0 0 -0.0739 0.1137 0.8548 C 0 0 0 0 0 0 1.1607 -0.3903 1.3167 C 0 0 0 0 0 0 2.3745 0.1233 0.8182 C 0 0 0 0 0 0 3.6751 -0.2139 1.1254 N 0 0 0 0 0 0 4.3786 0.6005 0.3358 C 0 0 0 0 0 0 5.8785 0.5949 0.3074 C 0 0 0 0 0 0 6.2754 0.2793 -1.0210 O 0 0 0 0 0 0 7.6154 0.3588 -1.3298 C 0 0 0 0 0 0 8.6416 0.5728 -0.3769 C 0 0 0 0 0 0 9.9860 0.6493 -0.7871 C 0 0 0 0 0 0 10.3310 0.5182 -2.1467 C 0 0 0 0 0 0 9.3106 0.3063 -3.1049 C 0 0 0 0 0 0 7.9683 0.2168 -2.6863 C 0 0 0 0 0 0 9.5954 0.1557 -4.4371 O 0 0 0 0 0 0 9.8233 1.3810 -5.1200 C 0 0 0 0 0 0 10.4203 1.1410 -6.4918 C 0 0 0 0 0 0 11.7560 1.5088 -6.7582 C 0 0 0 0 0 0 12.3106 1.2840 -8.0330 C 0 0 0 0 0 0 11.5322 0.6908 -9.0455 C 0 0 0 0 0 0 10.1991 0.3196 -8.7819 C 0 0 0 0 0 0 9.6440 0.5432 -7.5060 C 0 0 0 0 0 0 12.3709 0.3487 -10.9844 I 0 0 0 0 0 0 11.7978 0.6098 -2.5476 C 0 0 0 0 0 0 12.3689 2.0265 -2.3598 C 0 0 0 0 0 0 13.7030 2.1566 -3.0816 C 0 0 0 0 0 0 14.6536 1.4778 -2.6398 O 0 0 0 0 0 0 -1.2753 1.6914 -0.6204 O 0 0 0 0 0 0 -2.5143 1.1800 -0.1522 C 0 0 0 0 0 0 4.5248 1.9377 -2.2722 H 0 0 0 0 0 0 3.3531 3.1240 -1.6671 H 0 0 0 0 0 0 4.9565 3.0143 -0.9279 H 0 0 0 0 0 0 1.0736 2.4482 -1.3614 H 0 0 0 0 0 0 -0.9776 -0.3113 1.2642 H 0 0 0 0 0 0 1.1949 -1.1757 2.0546 H 0 0 0 0 0 0 6.2427 1.5767 0.6133 H 0 0 0 0 0 0 6.2547 -0.1515 1.0088 H 0 0 0 0 0 0 8.4319 0.6779 0.6759 H 0 0 0 0 0 0 10.7649 0.8128 -0.0562 H 0 0 0 0 0 0 7.1981 0.0439 -3.4223 H 0 0 0 0 0 0 8.8756 1.9082 -5.2355 H 0 0 0 0 0 0 10.4776 2.0443 -4.5553 H 0 0 0 0 0 0 12.3648 1.9577 -5.9826 H 0 0 0 0 0 0 13.3359 1.5654 -8.2235 H 0 0 0 0 0 0 9.6058 -0.1405 -9.5573 H 0 0 0 0 0 0 8.6257 0.2507 -7.2977 H 0 0 0 0 0 0 12.3769 -0.0930 -1.9479 H 0 0 0 0 0 0 11.9316 0.2843 -3.5801 H 0 0 0 0 0 0 11.6903 2.7765 -2.7633 H 0 0 0 0 0 0 12.5081 2.2581 -1.3050 H 0 0 0 0 0 0 -2.6278 1.3331 0.9218 H 0 0 0 0 0 0 -3.3303 1.7055 -0.6479 H 0 0 0 0 0 0 -2.6188 0.1185 -0.3805 H 0 0 0 0 0 0 13.7375 2.9167 -4.0727 O 0 5 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 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 37 1 0 0 0 5 6 1 0 0 0 5 32 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 1 0 0 0 9 10 2 0 0 0 10 11 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 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 28 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 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 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03939829 > 1.54881 > 9.87857e-05 > 1 $$$$ ZINC03939829 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.6110 -0.4618 1.1647 C 0 0 0 0 0 0 5.1782 0.6028 0.3281 N 0 0 0 0 0 0 4.5825 0.8713 -0.9073 C 0 0 0 0 0 0 3.4876 0.3166 -1.5640 C 0 0 0 0 0 0 3.1745 0.8114 -2.8492 C 0 0 0 0 0 0 3.9448 1.8587 -3.4195 C 0 0 0 0 0 0 5.0344 2.4287 -2.7320 C 0 0 0 0 0 0 5.3409 1.9033 -1.4853 C 0 0 0 0 0 0 6.2668 1.4124 0.5173 C 0 0 0 0 0 0 7.2024 1.3918 1.6985 C 0 0 0 0 0 0 8.1827 0.3527 1.6225 O 0 0 0 0 0 0 9.0603 0.5724 0.5972 C 0 0 0 0 0 0 10.0393 1.5766 0.7143 C 0 0 0 0 0 0 10.6986 2.0356 -0.4363 C 0 0 0 0 0 0 10.3610 1.5068 -1.6987 C 0 0 0 0 0 0 9.4994 0.3893 -1.7955 C 0 0 0 0 0 0 8.8717 -0.0941 -0.6283 C 0 0 0 0 0 0 9.2067 -0.1473 -3.0251 O 0 0 0 0 0 0 7.8331 -0.0803 -3.3758 C 0 0 0 0 0 0 7.6120 -0.3724 -4.8451 C 0 0 0 0 0 0 7.6576 0.6790 -5.7834 C 0 0 0 0 0 0 7.4401 0.4177 -7.1501 C 0 0 0 0 0 0 7.1794 -0.8968 -7.5824 C 0 0 0 0 0 0 7.1409 -1.9506 -6.6487 C 0 0 0 0 0 0 7.3586 -1.6896 -5.2812 C 0 0 0 0 0 0 6.8418 -1.2945 -9.6572 I 0 0 0 0 0 0 10.7523 2.3004 -2.9363 C 0 0 0 0 0 0 10.0947 3.7074 -2.9683 C 0 0 0 0 0 0 8.5835 3.6669 -2.7252 C 0 0 0 0 0 0 7.8371 3.4880 -3.7081 O 0 0 0 0 0 0 2.1029 0.2172 -3.4772 O 0 0 0 0 0 0 1.8211 0.5774 -4.8233 C 0 0 0 0 0 0 3.6076 -0.1781 1.4849 H 0 0 0 0 0 0 4.5719 -1.3921 0.5962 H 0 0 0 0 0 0 5.2372 -0.6178 2.0436 H 0 0 0 0 0 0 2.9044 -0.4780 -1.1279 H 0 0 0 0 0 0 3.7302 2.2514 -4.4030 H 0 0 0 0 0 0 5.6364 3.2171 -3.1689 H 0 0 0 0 0 0 7.6735 2.3708 1.8022 H 0 0 0 0 0 0 6.6191 1.2458 2.6072 H 0 0 0 0 0 0 10.2065 2.0750 1.6576 H 0 0 0 0 0 0 11.3539 2.8911 -0.3671 H 0 0 0 0 0 0 8.1490 -0.8924 -0.6915 H 0 0 0 0 0 0 7.2523 -0.7888 -2.7847 H 0 0 0 0 0 0 7.4413 0.9123 -3.1566 H 0 0 0 0 0 0 7.8664 1.6881 -5.4526 H 0 0 0 0 0 0 7.4796 1.2264 -7.8651 H 0 0 0 0 0 0 6.9496 -2.9590 -6.9846 H 0 0 0 0 0 0 7.3381 -2.5005 -4.5680 H 0 0 0 0 0 0 11.8369 2.3975 -2.9631 H 0 0 0 0 0 0 10.4737 1.7600 -3.8410 H 0 0 0 0 0 0 10.5350 4.3460 -2.2033 H 0 0 0 0 0 0 10.2879 4.1924 -3.9247 H 0 0 0 0 0 0 2.6740 0.3865 -5.4767 H 0 0 0 0 0 0 0.9878 -0.0229 -5.1890 H 0 0 0 0 0 0 1.5297 1.6255 -4.9041 H 0 0 0 0 0 0 8.1520 3.7480 -1.5486 O 0 5 0 0 0 0 6.3648 2.1940 -0.5964 N 0 3 0 0 0 0 7.1515 2.8518 -0.8386 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03939829 > -70.4325 > 8.60324e-05 > 1 $$$$ ZINC03939829 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.6110 -0.4618 1.1647 C 0 0 0 0 0 0 5.1782 0.6028 0.3281 N 0 0 0 0 0 0 4.5825 0.8713 -0.9073 C 0 0 0 0 0 0 3.4876 0.3166 -1.5640 C 0 0 0 0 0 0 3.1745 0.8114 -2.8492 C 0 0 0 0 0 0 3.9448 1.8587 -3.4195 C 0 0 0 0 0 0 5.0344 2.4287 -2.7320 C 0 0 0 0 0 0 5.3409 1.9033 -1.4853 C 0 0 0 0 0 0 6.2668 1.4124 0.5173 C 0 0 0 0 0 0 7.2024 1.3918 1.6985 C 0 0 0 0 0 0 8.1827 0.3527 1.6225 O 0 0 0 0 0 0 9.0603 0.5724 0.5972 C 0 0 0 0 0 0 10.0393 1.5766 0.7143 C 0 0 0 0 0 0 10.6986 2.0356 -0.4363 C 0 0 0 0 0 0 10.3610 1.5068 -1.6987 C 0 0 0 0 0 0 9.4994 0.3893 -1.7955 C 0 0 0 0 0 0 8.8717 -0.0941 -0.6283 C 0 0 0 0 0 0 9.2067 -0.1473 -3.0251 O 0 0 0 0 0 0 7.8331 -0.0803 -3.3758 C 0 0 0 0 0 0 7.6120 -0.3724 -4.8451 C 0 0 0 0 0 0 7.6576 0.6790 -5.7834 C 0 0 0 0 0 0 7.4401 0.4177 -7.1501 C 0 0 0 0 0 0 7.1794 -0.8968 -7.5824 C 0 0 0 0 0 0 7.1409 -1.9506 -6.6487 C 0 0 0 0 0 0 7.3586 -1.6896 -5.2812 C 0 0 0 0 0 0 6.8418 -1.2945 -9.6572 I 0 0 0 0 0 0 10.7523 2.3004 -2.9363 C 0 0 0 0 0 0 10.0947 3.7074 -2.9683 C 0 0 0 0 0 0 8.5835 3.6669 -2.7252 C 0 0 0 0 0 0 7.8371 3.4880 -3.7081 O 0 0 0 0 0 0 2.1029 0.2172 -3.4772 O 0 0 0 0 0 0 1.8211 0.5774 -4.8233 C 0 0 0 0 0 0 3.6076 -0.1781 1.4849 H 0 0 0 0 0 0 4.5719 -1.3921 0.5962 H 0 0 0 0 0 0 5.2372 -0.6178 2.0436 H 0 0 0 0 0 0 2.9044 -0.4780 -1.1279 H 0 0 0 0 0 0 3.7302 2.2514 -4.4030 H 0 0 0 0 0 0 5.6364 3.2171 -3.1689 H 0 0 0 0 0 0 7.6735 2.3708 1.8022 H 0 0 0 0 0 0 6.6191 1.2458 2.6072 H 0 0 0 0 0 0 10.2065 2.0750 1.6576 H 0 0 0 0 0 0 11.3539 2.8911 -0.3671 H 0 0 0 0 0 0 8.1490 -0.8924 -0.6915 H 0 0 0 0 0 0 7.2523 -0.7888 -2.7847 H 0 0 0 0 0 0 7.4413 0.9123 -3.1566 H 0 0 0 0 0 0 7.8664 1.6881 -5.4526 H 0 0 0 0 0 0 7.4796 1.2264 -7.8651 H 0 0 0 0 0 0 6.9496 -2.9590 -6.9846 H 0 0 0 0 0 0 7.3381 -2.5005 -4.5680 H 0 0 0 0 0 0 11.8369 2.3975 -2.9631 H 0 0 0 0 0 0 10.4737 1.7600 -3.8410 H 0 0 0 0 0 0 10.5350 4.3460 -2.2033 H 0 0 0 0 0 0 10.2879 4.1924 -3.9247 H 0 0 0 0 0 0 2.6740 0.3865 -5.4767 H 0 0 0 0 0 0 0.9878 -0.0229 -5.1890 H 0 0 0 0 0 0 1.5297 1.6255 -4.9041 H 0 0 0 0 0 0 8.1520 3.7480 -1.5486 O 0 5 0 0 0 0 6.3648 2.1940 -0.5964 N 0 3 0 0 0 0 7.1515 2.8518 -0.8386 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 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 36 1 0 0 0 5 6 1 0 0 0 5 31 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 58 1 0 0 0 9 10 1 0 0 0 9 58 2 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 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 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 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03939829 > -70.4325 > 8.60324e-05 > 1 $$$$ ZINC03939856 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -0.4827 -2.9961 1.0901 C 0 0 0 0 0 0 0.8522 -2.7805 1.8348 C 0 0 0 0 0 0 1.9783 -2.3362 0.9982 N 0 0 0 0 0 0 2.1443 -0.9972 0.8363 C 0 0 0 0 0 0 3.3737 -0.3511 1.1374 C 0 0 0 0 0 0 3.4638 1.0444 0.9311 C 0 0 0 0 0 0 2.3401 1.7429 0.4651 C 0 0 0 0 0 0 1.1598 1.0270 0.2297 C 0 0 0 0 0 0 1.0630 -0.3024 0.4155 N 0 0 0 0 0 0 4.4938 -1.0423 1.6606 N 0 0 0 0 0 0 5.4040 -0.5092 2.5519 C 0 0 0 0 0 0 6.3420 -1.4689 2.8119 C 0 0 0 0 0 0 4.8790 -2.2975 1.3859 C 0 0 0 0 0 0 4.1686 -3.2706 0.5315 C 0 0 0 0 0 0 2.7540 -3.2857 0.4131 C 0 0 0 0 0 0 2.1020 -4.2735 -0.2443 N 0 0 0 0 0 0 2.7976 -5.2320 -0.8753 C 0 0 0 0 0 0 4.1994 -5.2724 -0.8773 C 0 0 0 0 0 0 4.8859 -4.2704 -0.1651 C 0 0 0 0 0 0 4.9307 -6.3637 -1.6504 C 0 0 0 0 0 0 5.5703 -7.4589 -0.7660 C 0 0 0 0 0 0 6.9886 -7.4999 -0.9104 O 0 0 0 0 0 0 7.6667 -6.4538 -0.3416 C 0 0 0 0 0 0 7.6064 -6.2219 1.0477 C 0 0 0 0 0 0 8.2055 -5.0748 1.5994 C 0 0 0 0 0 0 8.8598 -4.1348 0.7714 C 0 0 0 0 0 0 9.0023 -4.4307 -0.6013 C 0 0 0 0 0 0 8.4220 -5.5863 -1.1594 C 0 0 0 0 0 0 8.5797 -5.8541 -2.6445 C 0 0 0 0 0 0 9.2696 -2.8267 1.3105 C 0 0 0 0 0 0 9.7808 -2.6883 2.6210 C 0 0 0 0 0 0 9.9346 -1.4133 3.2006 C 0 0 0 0 0 0 9.5751 -0.2595 2.4736 C 0 0 0 0 0 0 9.1754 -0.3838 1.1295 C 0 0 0 0 0 0 9.0243 -1.6571 0.5557 C 0 0 0 0 0 0 9.5051 1.1008 3.1566 C 0 0 0 0 0 0 8.0372 1.3336 3.5259 C 0 0 0 0 0 0 7.3187 1.9581 2.7155 O 0 0 0 0 0 0 -0.8417 -2.0813 0.6198 H 0 0 0 0 0 0 -0.4018 -3.7552 0.3130 H 0 0 0 0 0 0 -1.2561 -3.3255 1.7836 H 0 0 0 0 0 0 1.1344 -3.7076 2.3348 H 0 0 0 0 0 0 0.7009 -2.0493 2.6301 H 0 0 0 0 0 0 4.3803 1.5825 1.1305 H 0 0 0 0 0 0 2.3824 2.8104 0.3046 H 0 0 0 0 0 0 0.2703 1.5316 -0.1178 H 0 0 0 0 0 0 5.3910 0.5037 2.9579 H 0 0 0 0 0 0 7.2158 -1.4165 3.4503 H 0 0 0 0 0 0 2.2168 -5.9775 -1.3985 H 0 0 0 0 0 0 5.9642 -4.2726 -0.1440 H 0 0 0 0 0 0 4.2275 -6.8354 -2.3385 H 0 0 0 0 0 0 5.6791 -5.8990 -2.2913 H 0 0 0 0 0 0 5.2656 -7.3657 0.2771 H 0 0 0 0 0 0 5.1992 -8.4321 -1.0889 H 0 0 0 0 0 0 7.0798 -6.9133 1.6895 H 0 0 0 0 0 0 8.1184 -4.9008 2.6622 H 0 0 0 0 0 0 9.5338 -3.7425 -1.2436 H 0 0 0 0 0 0 7.8330 -5.3014 -3.2138 H 0 0 0 0 0 0 9.5675 -5.5445 -2.9869 H 0 0 0 0 0 0 8.4717 -6.9152 -2.8713 H 0 0 0 0 0 0 10.0050 -3.5616 3.2160 H 0 0 0 0 0 0 10.2521 -1.3209 4.2301 H 0 0 0 0 0 0 8.8982 0.5003 0.5710 H 0 0 0 0 0 0 8.6348 -1.7202 -0.4494 H 0 0 0 0 0 0 10.1194 1.1265 4.0562 H 0 0 0 0 0 0 9.8516 1.8902 2.4897 H 0 0 0 0 0 0 7.5865 0.7129 4.5145 O 0 5 0 0 0 0 6.0033 -2.5566 2.0592 N 0 3 0 0 0 0 6.5526 -3.4031 2.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 15 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 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 68 1 0 0 0 13 14 1 0 0 0 13 68 2 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 49 1 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 20 51 1 0 0 0 20 52 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 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 30 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939856 > -57.1445 > 8.89118e-05 > 1 $$$$ ZINC03939856 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -0.4827 -2.9961 1.0901 C 0 0 0 0 0 0 0.8522 -2.7805 1.8348 C 0 0 0 0 0 0 1.9783 -2.3362 0.9982 N 0 0 0 0 0 0 2.1443 -0.9972 0.8363 C 0 0 0 0 0 0 3.3737 -0.3511 1.1374 C 0 0 0 0 0 0 3.4638 1.0444 0.9311 C 0 0 0 0 0 0 2.3401 1.7429 0.4651 C 0 0 0 0 0 0 1.1598 1.0270 0.2297 C 0 0 0 0 0 0 1.0630 -0.3024 0.4155 N 0 0 0 0 0 0 4.4938 -1.0423 1.6606 N 0 0 0 0 0 0 5.4040 -0.5092 2.5519 C 0 0 0 0 0 0 6.3420 -1.4689 2.8119 C 0 0 0 0 0 0 4.8790 -2.2975 1.3859 C 0 0 0 0 0 0 4.1686 -3.2706 0.5315 C 0 0 0 0 0 0 2.7540 -3.2857 0.4131 C 0 0 0 0 0 0 2.1020 -4.2735 -0.2443 N 0 0 0 0 0 0 2.7976 -5.2320 -0.8753 C 0 0 0 0 0 0 4.1994 -5.2724 -0.8773 C 0 0 0 0 0 0 4.8859 -4.2704 -0.1651 C 0 0 0 0 0 0 4.9307 -6.3637 -1.6504 C 0 0 0 0 0 0 5.5703 -7.4589 -0.7660 C 0 0 0 0 0 0 6.9886 -7.4999 -0.9104 O 0 0 0 0 0 0 7.6667 -6.4538 -0.3416 C 0 0 0 0 0 0 7.6064 -6.2219 1.0477 C 0 0 0 0 0 0 8.2055 -5.0748 1.5994 C 0 0 0 0 0 0 8.8598 -4.1348 0.7714 C 0 0 0 0 0 0 9.0023 -4.4307 -0.6013 C 0 0 0 0 0 0 8.4220 -5.5863 -1.1594 C 0 0 0 0 0 0 8.5797 -5.8541 -2.6445 C 0 0 0 0 0 0 9.2696 -2.8267 1.3105 C 0 0 0 0 0 0 9.7808 -2.6883 2.6210 C 0 0 0 0 0 0 9.9346 -1.4133 3.2006 C 0 0 0 0 0 0 9.5751 -0.2595 2.4736 C 0 0 0 0 0 0 9.1754 -0.3838 1.1295 C 0 0 0 0 0 0 9.0243 -1.6571 0.5557 C 0 0 0 0 0 0 9.5051 1.1008 3.1566 C 0 0 0 0 0 0 8.0372 1.3336 3.5259 C 0 0 0 0 0 0 7.3187 1.9581 2.7155 O 0 0 0 0 0 0 -0.8417 -2.0813 0.6198 H 0 0 0 0 0 0 -0.4018 -3.7552 0.3130 H 0 0 0 0 0 0 -1.2561 -3.3255 1.7836 H 0 0 0 0 0 0 1.1344 -3.7076 2.3348 H 0 0 0 0 0 0 0.7009 -2.0493 2.6301 H 0 0 0 0 0 0 4.3803 1.5825 1.1305 H 0 0 0 0 0 0 2.3824 2.8104 0.3046 H 0 0 0 0 0 0 0.2703 1.5316 -0.1178 H 0 0 0 0 0 0 5.3910 0.5037 2.9579 H 0 0 0 0 0 0 7.2158 -1.4165 3.4503 H 0 0 0 0 0 0 2.2168 -5.9775 -1.3985 H 0 0 0 0 0 0 5.9642 -4.2726 -0.1440 H 0 0 0 0 0 0 4.2275 -6.8354 -2.3385 H 0 0 0 0 0 0 5.6791 -5.8990 -2.2913 H 0 0 0 0 0 0 5.2656 -7.3657 0.2771 H 0 0 0 0 0 0 5.1992 -8.4321 -1.0889 H 0 0 0 0 0 0 7.0798 -6.9133 1.6895 H 0 0 0 0 0 0 8.1184 -4.9008 2.6622 H 0 0 0 0 0 0 9.5338 -3.7425 -1.2436 H 0 0 0 0 0 0 7.8330 -5.3014 -3.2138 H 0 0 0 0 0 0 9.5675 -5.5445 -2.9869 H 0 0 0 0 0 0 8.4717 -6.9152 -2.8713 H 0 0 0 0 0 0 10.0050 -3.5616 3.2160 H 0 0 0 0 0 0 10.2521 -1.3209 4.2301 H 0 0 0 0 0 0 8.8982 0.5003 0.5710 H 0 0 0 0 0 0 8.6348 -1.7202 -0.4494 H 0 0 0 0 0 0 10.1194 1.1265 4.0562 H 0 0 0 0 0 0 9.8516 1.8902 2.4897 H 0 0 0 0 0 0 7.5865 0.7129 4.5145 O 0 5 0 0 0 0 6.0033 -2.5566 2.0592 N 0 3 0 0 0 0 6.5526 -3.4031 2.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 15 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 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 12 68 1 0 0 0 13 14 1 0 0 0 13 68 2 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 49 1 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 20 51 1 0 0 0 20 52 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 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 30 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939856 > -57.1445 > 8.89118e-05 > 1 $$$$ ZINC03939952 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -1.8706 5.7022 1.0596 C 0 0 0 0 0 0 -0.4444 5.3955 0.5776 C 0 0 0 0 0 0 0.5679 5.7826 1.6757 C 0 0 0 0 0 0 -0.2100 6.2404 -0.7041 C 0 0 0 0 0 0 -0.6073 5.8200 -1.8116 O 0 0 0 0 0 0 -0.4589 3.9745 0.3323 O 0 0 0 0 0 0 0.6045 3.3754 -0.3067 C 0 0 0 0 0 0 1.8429 3.1592 0.3334 C 0 0 0 0 0 0 2.8926 2.5158 -0.3522 C 0 0 0 0 0 0 2.7081 2.0724 -1.6767 C 0 0 0 0 0 0 1.4629 2.2489 -2.3143 C 0 0 0 0 0 0 0.4144 2.8849 -1.6142 C 0 0 0 0 0 0 1.2555 1.7638 -3.7434 C 0 0 0 0 0 0 1.6916 2.7952 -4.8039 C 0 0 0 0 0 0 0.7869 4.0405 -4.8364 C 0 0 0 0 0 0 1.4066 5.2797 -5.5151 C 0 0 0 0 0 0 1.0120 6.4909 -4.7766 N 0 0 0 0 0 0 -0.0642 7.2926 -5.0796 C 0 0 0 0 0 0 -0.2167 8.1476 -4.0171 C 0 0 0 0 0 0 1.5548 6.9147 -3.6143 C 0 0 0 0 0 0 2.7133 6.3187 -2.8654 C 0 0 0 0 0 0 3.2780 5.2899 -3.2382 O 0 0 0 0 0 0 3.2601 7.0553 -1.6857 C 0 0 0 0 0 0 3.6915 6.3106 -0.5656 C 0 0 0 0 0 0 4.2105 6.9585 0.5727 C 0 0 0 0 0 0 4.3241 8.3642 0.6031 C 0 0 0 0 0 0 3.9158 9.1107 -0.5224 C 0 0 0 0 0 0 3.3968 8.4645 -1.6627 C 0 0 0 0 0 0 4.8773 9.0754 1.8310 C 0 0 0 0 0 0 5.6257 10.1162 1.4625 F 0 0 0 0 0 0 3.8699 9.5175 2.5818 F 0 0 0 0 0 0 5.6330 8.2564 2.5641 F 0 0 0 0 0 0 -1.2956 9.1236 -3.7864 C 0 0 0 0 0 0 -1.7102 9.4554 -2.4766 C 0 0 0 0 0 0 -2.7379 10.3930 -2.2590 C 0 0 0 0 0 0 -3.3664 11.0159 -3.3524 C 0 0 0 0 0 0 -2.9661 10.6958 -4.6626 C 0 0 0 0 0 0 -1.9389 9.7553 -4.8756 C 0 0 0 0 0 0 -2.1084 5.1460 1.9653 H 0 0 0 0 0 0 -1.9978 6.7645 1.2704 H 0 0 0 0 0 0 -2.6019 5.4271 0.2985 H 0 0 0 0 0 0 1.5922 5.7212 1.3144 H 0 0 0 0 0 0 0.4147 6.8122 2.0002 H 0 0 0 0 0 0 0.4696 5.1383 2.5481 H 0 0 0 0 0 0 1.9877 3.4744 1.3548 H 0 0 0 0 0 0 3.8406 2.3606 0.1410 H 0 0 0 0 0 0 3.5220 1.5896 -2.1976 H 0 0 0 0 0 0 -0.5456 3.0412 -2.0850 H 0 0 0 0 0 0 1.8220 0.8414 -3.8771 H 0 0 0 0 0 0 0.2078 1.4953 -3.8858 H 0 0 0 0 0 0 2.7252 3.0778 -4.6013 H 0 0 0 0 0 0 1.6921 2.3296 -5.7897 H 0 0 0 0 0 0 -0.1728 3.7979 -5.2938 H 0 0 0 0 0 0 0.5385 4.3060 -3.8098 H 0 0 0 0 0 0 2.4941 5.2337 -5.5683 H 0 0 0 0 0 0 1.0565 5.3660 -6.5441 H 0 0 0 0 0 0 -0.6866 7.1408 -5.9480 H 0 0 0 0 0 0 3.6013 5.2334 -0.5703 H 0 0 0 0 0 0 4.5133 6.3747 1.4295 H 0 0 0 0 0 0 4.0006 10.1874 -0.5019 H 0 0 0 0 0 0 3.1039 9.0668 -2.5095 H 0 0 0 0 0 0 -1.2553 8.9763 -1.6204 H 0 0 0 0 0 0 -3.0458 10.6263 -1.2495 H 0 0 0 0 0 0 -4.1566 11.7339 -3.1847 H 0 0 0 0 0 0 -3.4489 11.1725 -5.5036 H 0 0 0 0 0 0 -1.6434 9.5289 -5.8889 H 0 0 0 0 0 0 0.3822 7.3460 -0.6302 O 0 5 0 0 0 0 0.7771 7.8786 -3.1231 N 0 3 0 0 0 0 0.6457 7.9301 -2.0895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 67 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 19 33 1 0 0 0 19 68 1 0 0 0 20 21 1 0 0 0 20 68 2 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939952 > -40.6878 > 0.00011285 > 1 $$$$ ZINC03939952 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -1.8706 5.7022 1.0596 C 0 0 0 0 0 0 -0.4444 5.3955 0.5776 C 0 0 0 0 0 0 0.5679 5.7826 1.6757 C 0 0 0 0 0 0 -0.2100 6.2404 -0.7041 C 0 0 0 0 0 0 -0.6073 5.8200 -1.8116 O 0 0 0 0 0 0 -0.4589 3.9745 0.3323 O 0 0 0 0 0 0 0.6045 3.3754 -0.3067 C 0 0 0 0 0 0 1.8429 3.1592 0.3334 C 0 0 0 0 0 0 2.8926 2.5158 -0.3522 C 0 0 0 0 0 0 2.7081 2.0724 -1.6767 C 0 0 0 0 0 0 1.4629 2.2489 -2.3143 C 0 0 0 0 0 0 0.4144 2.8849 -1.6142 C 0 0 0 0 0 0 1.2555 1.7638 -3.7434 C 0 0 0 0 0 0 1.6916 2.7952 -4.8039 C 0 0 0 0 0 0 0.7869 4.0405 -4.8364 C 0 0 0 0 0 0 1.4066 5.2797 -5.5151 C 0 0 0 0 0 0 1.0120 6.4909 -4.7766 N 0 0 0 0 0 0 -0.0642 7.2926 -5.0796 C 0 0 0 0 0 0 -0.2167 8.1476 -4.0171 C 0 0 0 0 0 0 1.5548 6.9147 -3.6143 C 0 0 0 0 0 0 2.7133 6.3187 -2.8654 C 0 0 0 0 0 0 3.2780 5.2899 -3.2382 O 0 0 0 0 0 0 3.2601 7.0553 -1.6857 C 0 0 0 0 0 0 3.6915 6.3106 -0.5656 C 0 0 0 0 0 0 4.2105 6.9585 0.5727 C 0 0 0 0 0 0 4.3241 8.3642 0.6031 C 0 0 0 0 0 0 3.9158 9.1107 -0.5224 C 0 0 0 0 0 0 3.3968 8.4645 -1.6627 C 0 0 0 0 0 0 4.8773 9.0754 1.8310 C 0 0 0 0 0 0 5.6257 10.1162 1.4625 F 0 0 0 0 0 0 3.8699 9.5175 2.5818 F 0 0 0 0 0 0 5.6330 8.2564 2.5641 F 0 0 0 0 0 0 -1.2956 9.1236 -3.7864 C 0 0 0 0 0 0 -1.7102 9.4554 -2.4766 C 0 0 0 0 0 0 -2.7379 10.3930 -2.2590 C 0 0 0 0 0 0 -3.3664 11.0159 -3.3524 C 0 0 0 0 0 0 -2.9661 10.6958 -4.6626 C 0 0 0 0 0 0 -1.9389 9.7553 -4.8756 C 0 0 0 0 0 0 -2.1084 5.1460 1.9653 H 0 0 0 0 0 0 -1.9978 6.7645 1.2704 H 0 0 0 0 0 0 -2.6019 5.4271 0.2985 H 0 0 0 0 0 0 1.5922 5.7212 1.3144 H 0 0 0 0 0 0 0.4147 6.8122 2.0002 H 0 0 0 0 0 0 0.4696 5.1383 2.5481 H 0 0 0 0 0 0 1.9877 3.4744 1.3548 H 0 0 0 0 0 0 3.8406 2.3606 0.1410 H 0 0 0 0 0 0 3.5220 1.5896 -2.1976 H 0 0 0 0 0 0 -0.5456 3.0412 -2.0850 H 0 0 0 0 0 0 1.8220 0.8414 -3.8771 H 0 0 0 0 0 0 0.2078 1.4953 -3.8858 H 0 0 0 0 0 0 2.7252 3.0778 -4.6013 H 0 0 0 0 0 0 1.6921 2.3296 -5.7897 H 0 0 0 0 0 0 -0.1728 3.7979 -5.2938 H 0 0 0 0 0 0 0.5385 4.3060 -3.8098 H 0 0 0 0 0 0 2.4941 5.2337 -5.5683 H 0 0 0 0 0 0 1.0565 5.3660 -6.5441 H 0 0 0 0 0 0 -0.6866 7.1408 -5.9480 H 0 0 0 0 0 0 3.6013 5.2334 -0.5703 H 0 0 0 0 0 0 4.5133 6.3747 1.4295 H 0 0 0 0 0 0 4.0006 10.1874 -0.5019 H 0 0 0 0 0 0 3.1039 9.0668 -2.5095 H 0 0 0 0 0 0 -1.2553 8.9763 -1.6204 H 0 0 0 0 0 0 -3.0458 10.6263 -1.2495 H 0 0 0 0 0 0 -4.1566 11.7339 -3.1847 H 0 0 0 0 0 0 -3.4489 11.1725 -5.5036 H 0 0 0 0 0 0 -1.6434 9.5289 -5.8889 H 0 0 0 0 0 0 0.3822 7.3460 -0.6302 O 0 5 0 0 0 0 0.7771 7.8786 -3.1231 N 0 3 0 0 0 0 0.6457 7.9301 -2.0895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 67 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 19 33 1 0 0 0 19 68 1 0 0 0 20 21 1 0 0 0 20 68 2 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 68 69 1 0 0 0 M CHG 2 67 -1 68 1 M END > ZINC03939952 > -40.6878 > 0.00011285 > 1 $$$$ ZINC03940685 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.9842 -13.3868 -3.4172 C 0 0 0 0 0 0 3.6198 -12.1204 -2.6425 C 0 0 0 0 0 0 4.6446 -11.1632 -2.8541 O 0 0 0 0 0 0 4.3486 -9.9666 -2.1833 N 0 0 0 0 0 0 4.9339 -9.7336 -0.9994 C 0 0 0 0 0 0 5.4851 -10.5855 -0.2993 O 0 0 0 0 0 0 4.8286 -8.2513 -0.5825 C 0 0 0 0 0 0 3.8666 -7.5552 -0.9256 O 0 0 0 0 0 0 5.9771 -7.7182 0.3027 C 0 0 2 0 0 0 6.8932 -8.2749 0.0934 H 0 0 0 0 0 0 5.5910 -7.8914 1.7871 C 0 0 0 0 0 0 6.6323 -7.3745 2.7645 C 0 0 0 0 0 0 7.8378 -8.0835 2.9497 C 0 0 0 0 0 0 8.8140 -7.5970 3.8404 C 0 0 0 0 0 0 8.5882 -6.4018 4.5498 C 0 0 0 0 0 0 7.3842 -5.6939 4.3705 C 0 0 0 0 0 0 6.4066 -6.1791 3.4806 C 0 0 0 0 0 0 6.2259 -6.2969 0.0444 N 0 0 0 0 0 0 6.7138 -5.8013 -1.0964 C 0 0 0 0 0 0 7.0109 -6.5075 -2.0579 O 0 0 0 0 0 0 6.8743 -4.3097 -1.0976 C 0 0 0 0 0 0 5.8046 -3.5265 -0.6160 C 0 0 0 0 0 0 5.9243 -2.1313 -0.6159 C 0 0 0 0 0 0 7.0251 -1.4995 -1.0494 N 0 0 0 0 0 0 8.0587 -2.2240 -1.5183 C 0 0 0 0 0 0 8.0416 -3.6455 -1.5674 C 0 0 0 0 0 0 9.1794 -4.3354 -2.0614 C 0 0 0 0 0 0 10.3119 -3.6296 -2.5069 C 0 0 0 0 0 0 10.3254 -2.2263 -2.4624 C 0 0 0 0 0 0 9.2033 -1.5382 -1.9688 C 0 0 0 0 0 0 4.8238 -1.3202 -0.1275 C 0 0 0 0 0 0 3.8943 -0.6497 0.2940 C 0 0 0 0 0 0 2.8007 0.1598 0.8013 C 0 0 0 0 0 0 1.4655 -0.2199 0.5538 C 0 0 0 0 0 0 0.4051 0.5656 1.0480 C 0 0 0 0 0 0 0.6779 1.7316 1.7902 C 0 0 0 0 0 0 2.0115 2.1125 2.0376 C 0 0 0 0 0 0 3.0722 1.3273 1.5436 C 0 0 0 0 0 0 4.9373 -13.7900 -3.0739 H 0 0 0 0 0 0 3.2263 -14.1589 -3.2850 H 0 0 0 0 0 0 4.0730 -13.1808 -4.4839 H 0 0 0 0 0 0 3.5261 -12.3511 -1.5794 H 0 0 0 0 0 0 2.6580 -11.7358 -2.9863 H 0 0 0 0 0 0 4.0199 -9.2507 -2.8169 H 0 0 0 0 0 0 4.6360 -7.4026 1.9896 H 0 0 0 0 0 0 5.4310 -8.9490 2.0059 H 0 0 0 0 0 0 8.0213 -9.0012 2.4085 H 0 0 0 0 0 0 9.7373 -8.1411 3.9792 H 0 0 0 0 0 0 9.3381 -6.0291 5.2328 H 0 0 0 0 0 0 7.2112 -4.7782 4.9176 H 0 0 0 0 0 0 5.4862 -5.6270 3.3550 H 0 0 0 0 0 0 6.0563 -5.6411 0.7900 H 0 0 0 0 0 0 4.8849 -3.9857 -0.2801 H 0 0 0 0 0 0 9.2087 -5.4134 -2.1133 H 0 0 0 0 0 0 11.1707 -4.1680 -2.8856 H 0 0 0 0 0 0 11.1922 -1.6789 -2.8045 H 0 0 0 0 0 0 9.2062 -0.4601 -1.9291 H 0 0 0 0 0 0 1.2507 -1.1123 -0.0164 H 0 0 0 0 0 0 -0.6173 0.2738 0.8564 H 0 0 0 0 0 0 -0.1354 2.3345 2.1683 H 0 0 0 0 0 0 2.2221 3.0073 2.6052 H 0 0 0 0 0 0 4.0938 1.6242 1.7344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 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 11 1 0 0 0 9 18 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 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 53 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 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 57 1 0 0 0 31 32 3 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03940685 > 9_S_18_7_11_10 > -26.137 > 9.95301e-05 > 1 > 9_S_18_7_11_10 $$$$ ZINC03940896 3D Structure written by MMmdl. 79 84 0 0 1 0 999 V2000 3.3440 1.5844 2.5780 C 0 0 0 0 0 0 2.1954 2.4129 2.4903 O 0 0 0 0 0 0 1.0254 1.8730 1.9980 C 0 0 0 0 0 0 0.9012 0.5232 1.5821 C 0 0 0 0 0 0 -0.3214 0.0327 1.0885 C 0 0 0 0 0 0 -1.4317 0.8975 1.0032 C 0 0 0 0 0 0 -1.3244 2.2419 1.4202 C 0 0 0 0 0 0 -0.0932 2.7359 1.9190 C 0 0 0 0 0 0 0.0926 4.0360 2.3426 O 0 0 0 0 0 0 -1.0108 4.9288 2.3153 C 0 0 0 0 0 0 -0.5450 6.2844 2.8560 C 0 0 0 0 0 0 -1.6701 7.3293 2.8777 C 0 0 0 0 0 0 -1.2067 8.6867 3.4169 C 0 0 0 0 0 0 -2.3173 9.5709 3.4001 O 0 0 0 0 0 0 -2.1185 10.8708 3.8147 C 0 0 0 0 0 0 -0.8916 11.3698 4.3156 C 0 0 0 0 0 0 -0.7805 12.7139 4.7180 C 0 0 0 0 0 0 -1.8880 13.5851 4.6288 C 0 0 0 0 0 0 -1.8416 15.0036 5.0275 C 0 0 0 0 0 0 -2.9386 15.7685 4.8601 C 0 0 0 0 0 0 -4.2104 15.2367 4.3219 C 0 0 0 0 0 0 -5.2173 15.9337 4.1999 O 0 0 0 0 0 0 -4.2178 13.9082 3.9943 O 0 0 0 0 0 0 -3.1111 13.0960 4.1201 C 0 0 0 0 0 0 -3.2175 11.7473 3.7239 C 0 0 0 0 0 0 -0.5500 15.5826 5.5989 C 0 0 0 0 0 0 0.5062 15.8919 4.5435 C 0 0 0 0 0 0 0.2307 16.7780 3.7074 O 0 0 0 0 0 0 -2.7339 0.3994 0.4957 C 0 0 0 0 0 0 -3.8409 0.9782 0.8356 N 0 0 0 0 0 0 -5.0658 0.6090 0.2897 N 0 0 0 0 0 0 -5.1603 -0.0515 -0.9065 C 0 0 0 0 0 0 -6.2226 -0.3057 -1.4778 O 0 0 0 0 0 0 -3.8217 -0.4466 -1.5747 C 0 0 1 0 0 0 -3.5177 0.4451 -2.1252 H 0 0 0 0 0 0 -2.7522 -0.7512 -0.4939 C 0 0 2 0 0 0 -1.8012 -0.8067 -1.0244 H 0 0 0 0 0 0 -3.0342 -2.0956 0.2364 C 0 0 0 0 0 0 -3.5071 -3.1954 -0.6963 C 0 0 0 0 0 0 -3.9088 -2.9769 -1.9584 C 0 0 0 0 0 0 -3.9246 -1.6035 -2.6028 C 0 0 0 0 0 0 -6.2427 1.0463 0.9701 C 0 0 0 0 0 0 -6.3172 2.3753 1.4478 C 0 0 0 0 0 0 -7.4508 2.8194 2.1562 C 0 0 0 0 0 0 -8.5178 1.9354 2.4044 C 0 0 0 0 0 0 -8.4479 0.6055 1.9477 C 0 0 0 0 0 0 -7.3138 0.1609 1.2402 C 0 0 0 0 0 0 3.1776 0.7421 3.2507 H 0 0 0 0 0 0 3.6443 1.2135 1.5973 H 0 0 0 0 0 0 4.1746 2.1658 2.9782 H 0 0 0 0 0 0 1.7339 -0.1603 1.6354 H 0 0 0 0 0 0 -0.3829 -1.0020 0.7898 H 0 0 0 0 0 0 -2.1887 2.8840 1.3495 H 0 0 0 0 0 0 -1.3784 5.0450 1.2945 H 0 0 0 0 0 0 -1.8240 4.5443 2.9332 H 0 0 0 0 0 0 -0.1486 6.1518 3.8634 H 0 0 0 0 0 0 0.2823 6.6490 2.2457 H 0 0 0 0 0 0 -2.0665 7.4634 1.8705 H 0 0 0 0 0 0 -2.4966 6.9662 3.4895 H 0 0 0 0 0 0 -0.8298 8.5731 4.4347 H 0 0 0 0 0 0 -0.4009 9.0785 2.7936 H 0 0 0 0 0 0 -0.0114 10.7513 4.3967 H 0 0 0 0 0 0 0.1741 13.0740 5.0758 H 0 0 0 0 0 0 -2.9105 16.8159 5.1186 H 0 0 0 0 0 0 -4.1563 11.3821 3.3366 H 0 0 0 0 0 0 -0.7682 16.5328 6.0853 H 0 0 0 0 0 0 -0.1445 14.9362 6.3763 H 0 0 0 0 0 0 -2.1419 -2.4407 0.7577 H 0 0 0 0 0 0 -3.8054 -1.9741 0.9995 H 0 0 0 0 0 0 -3.5333 -4.1977 -0.2924 H 0 0 0 0 0 0 -4.2291 -3.8059 -2.5738 H 0 0 0 0 0 0 -4.8295 -1.5083 -3.2049 H 0 0 0 0 0 0 -3.0920 -1.5509 -3.3043 H 0 0 0 0 0 0 -5.5030 3.0617 1.2665 H 0 0 0 0 0 0 -7.4995 3.8391 2.5098 H 0 0 0 0 0 0 -9.3877 2.2768 2.9468 H 0 0 0 0 0 0 -9.2636 -0.0759 2.1393 H 0 0 0 0 0 0 -7.2708 -0.8633 0.8991 H 0 0 0 0 0 0 1.5664 15.2329 4.6007 O 0 5 0 0 0 0 1 2 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 1 50 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 52 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 53 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 54 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 56 1 0 0 0 11 57 1 0 0 0 12 13 1 0 0 0 12 58 1 0 0 0 12 59 1 0 0 0 13 14 1 0 0 0 13 60 1 0 0 0 13 61 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 62 1 0 0 0 17 18 1 0 0 0 17 63 1 0 0 0 18 24 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 64 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 25 65 1 0 0 0 26 27 1 0 0 0 26 66 1 0 0 0 26 67 1 0 0 0 27 28 2 0 0 0 27 79 1 0 0 0 29 36 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 42 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 41 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 42 47 2 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 43 74 1 0 0 0 44 45 1 0 0 0 44 75 1 0 0 0 45 46 2 0 0 0 45 76 1 0 0 0 46 47 1 0 0 0 46 77 1 0 0 0 47 78 1 0 0 0 M CHG 1 79 -1 M END > ZINC03940896 > 34_R_32_36_41_35 > 36_S_29_34_38_37 > 52.2215 > 6.01e-05 > 1 > 34_R_32_36_41_35 > 36_S_29_34_38_37 $$$$ ZINC03941761 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -1.6518 3.5796 -3.1690 C 0 0 0 0 0 0 -1.2680 4.9383 -2.7691 N 0 0 0 0 0 0 0.0725 5.3447 -3.2007 C 0 0 0 0 0 0 -1.8313 5.5408 -1.2522 S 0 0 0 0 0 0 -3.1896 5.0434 -0.9985 O 0 0 0 0 0 0 -1.4772 6.9620 -1.1528 O 0 0 0 0 0 0 -0.7506 4.7215 -0.1856 N 0 0 0 0 0 0 -0.5723 3.4076 0.0424 C 0 0 0 0 0 0 -1.6542 2.5012 0.0366 C 0 0 0 0 0 0 -1.4295 1.1326 0.2643 C 0 0 0 0 0 0 -0.1225 0.6673 0.5008 C 0 0 0 0 0 0 0.9916 1.5583 0.5199 C 0 0 0 0 0 0 0.7320 2.9319 0.3011 C 0 0 0 0 0 0 2.1736 0.7877 0.7752 C 0 0 0 0 0 0 1.7610 -0.5126 0.8797 C 0 0 0 0 0 0 0.3790 -0.6025 0.7512 N 0 0 0 0 0 0 -0.4121 -1.8297 0.8483 C 0 0 0 0 0 0 -1.0036 -2.2211 -0.5079 C 0 0 0 0 0 0 -0.2584 -2.0751 -1.7010 C 0 0 0 0 0 0 -0.8198 -2.4373 -2.9406 C 0 0 0 0 0 0 -2.1296 -2.9505 -2.9975 C 0 0 0 0 0 0 -2.8762 -3.1035 -1.8136 C 0 0 0 0 0 0 -2.3145 -2.7410 -0.5738 C 0 0 0 0 0 0 0.3499 -2.9537 1.5611 C 0 0 0 0 0 0 0.7839 -4.1180 0.8834 C 0 0 0 0 0 0 1.5236 -5.1056 1.5632 C 0 0 0 0 0 0 1.8417 -4.9383 2.9241 C 0 0 0 0 0 0 1.4132 -3.7856 3.6074 C 0 0 0 0 0 0 0.6653 -2.8036 2.9307 C 0 0 0 0 0 0 3.5900 1.2617 0.9244 C 0 0 0 0 0 0 4.1689 0.8630 2.2725 C 0 0 0 0 0 0 4.0526 1.7538 3.3601 C 0 0 0 0 0 0 4.5465 1.3953 4.6282 C 0 0 0 0 0 0 5.1614 0.1421 4.8257 C 0 0 0 0 0 0 5.2794 -0.7443 3.7347 C 0 0 0 0 0 0 4.7838 -0.4004 2.4525 C 0 0 0 0 0 0 4.8613 -1.2443 1.3624 O 0 0 0 0 0 0 5.1762 -2.6075 1.6092 C 0 0 0 0 0 0 5.6793 -0.2508 6.1823 C 0 0 0 0 0 0 6.1989 -1.3812 6.3221 O 0 0 0 0 0 0 -2.6853 3.3765 -2.8862 H 0 0 0 0 0 0 -1.5688 3.4599 -4.2487 H 0 0 0 0 0 0 -1.0114 2.8416 -2.6863 H 0 0 0 0 0 0 0.8306 4.8313 -2.6085 H 0 0 0 0 0 0 0.2283 5.1132 -4.2541 H 0 0 0 0 0 0 0.2014 6.4194 -3.0671 H 0 0 0 0 0 0 -0.0610 5.3441 0.2007 H 0 0 0 0 0 0 -2.6649 2.8416 -0.1351 H 0 0 0 0 0 0 -2.2573 0.4409 0.2530 H 0 0 0 0 0 0 1.5686 3.6122 0.3199 H 0 0 0 0 0 0 2.3638 -1.3887 1.0799 H 0 0 0 0 0 0 -1.2543 -1.5905 1.4998 H 0 0 0 0 0 0 0.7495 -1.6862 -1.6654 H 0 0 0 0 0 0 -0.2431 -2.3221 -3.8467 H 0 0 0 0 0 0 -2.5600 -3.2294 -3.9482 H 0 0 0 0 0 0 -3.8797 -3.5013 -1.8552 H 0 0 0 0 0 0 -2.8921 -2.8678 0.3306 H 0 0 0 0 0 0 0.5661 -4.2625 -0.1643 H 0 0 0 0 0 0 1.8568 -5.9881 1.0371 H 0 0 0 0 0 0 2.4218 -5.6867 3.4445 H 0 0 0 0 0 0 1.6716 -3.6448 4.6481 H 0 0 0 0 0 0 0.3636 -1.9113 3.4613 H 0 0 0 0 0 0 4.2139 0.8550 0.1281 H 0 0 0 0 0 0 3.6492 2.3449 0.8211 H 0 0 0 0 0 0 3.5730 2.7121 3.2338 H 0 0 0 0 0 0 4.4548 2.0716 5.4665 H 0 0 0 0 0 0 5.7598 -1.6922 3.9238 H 0 0 0 0 0 0 5.0603 -3.1764 0.6872 H 0 0 0 0 0 0 6.2087 -2.7232 1.9411 H 0 0 0 0 0 0 4.5064 -3.0449 2.3517 H 0 0 0 0 0 0 5.5689 0.5632 7.1263 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 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 48 1 0 0 0 10 11 1 0 0 0 10 49 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 13 50 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 24 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 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 39 40 2 0 0 0 39 71 1 0 0 0 M CHG 1 71 -1 M END > ZINC03941761 > -27.2514 > 7.9995e-05 > 1 $$$$ ZINC03942464 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -5.4433 -0.5710 -0.6248 C 0 0 0 0 0 0 -4.5224 0.6174 -0.9059 C 0 0 0 0 0 0 -5.1371 1.7660 -0.4297 O 0 0 0 0 0 0 -4.1200 2.5084 0.2059 C 0 0 0 0 0 0 -3.2321 1.4029 0.7715 C 0 0 1 0 0 0 -3.6767 1.0012 1.6833 H 0 0 0 0 0 0 -3.3257 0.4123 -0.2378 O 0 0 0 0 0 0 -1.8080 1.8764 1.0631 C 0 0 0 0 0 0 -1.6531 2.7668 1.9635 N 0 0 0 0 0 0 -0.3119 3.1244 2.1653 O 0 0 0 0 0 0 -0.2671 4.0840 3.2059 C 0 0 0 0 0 0 -0.7157 1.2780 0.2450 C 0 0 0 0 0 0 0.1042 2.0956 -0.5656 C 0 0 0 0 0 0 1.1273 1.5314 -1.3519 C 0 0 0 0 0 0 1.3378 0.1399 -1.3389 C 0 0 0 0 0 0 0.5260 -0.6911 -0.5399 C 0 0 0 0 0 0 -0.4869 -0.1168 0.2562 C 0 0 0 0 0 0 0.7546 -2.1913 -0.5099 C 0 0 0 0 0 0 1.2658 -2.6780 -1.7435 O 0 0 0 0 0 0 1.5173 -4.0281 -1.8610 C 0 0 0 0 0 0 1.3299 -4.9693 -0.8209 C 0 0 0 0 0 0 1.6150 -6.3320 -1.0317 C 0 0 0 0 0 0 2.0966 -6.7942 -2.2809 C 0 0 0 0 0 0 2.2718 -5.8507 -3.3192 C 0 0 0 0 0 0 1.9884 -4.4860 -3.1056 C 0 0 0 0 0 0 2.7185 -6.2728 -4.5805 C 0 0 0 0 0 0 2.9954 -7.6290 -4.8446 C 0 0 0 0 0 0 2.8645 -8.5831 -3.7888 C 0 0 0 0 0 0 2.3985 -8.1662 -2.5062 C 0 0 0 0 0 0 2.2222 -9.1478 -1.4167 C 0 0 0 0 0 0 3.1487 -9.2200 -0.3535 C 0 0 0 0 0 0 2.9770 -10.1559 0.6856 C 0 0 0 0 0 0 1.8772 -11.0333 0.6672 C 0 0 0 0 0 0 0.9523 -10.9757 -0.3913 C 0 0 0 0 0 0 1.1260 -10.0368 -1.4270 C 0 0 0 0 0 0 1.7101 -11.9307 1.6673 F 0 0 0 0 0 0 3.2577 -10.0471 -4.0136 C 0 0 0 0 0 0 2.3486 -10.7213 -4.8481 O 0 0 0 0 0 0 3.4116 -7.9869 -6.2533 C 0 0 0 0 0 0 3.1590 -9.1267 -6.7076 O 0 0 0 0 0 0 -4.2172 0.7942 -2.3967 C 0 0 0 0 0 0 -6.3959 -0.4334 -1.1365 H 0 0 0 0 0 0 -4.9794 -1.4928 -0.9767 H 0 0 0 0 0 0 -5.6264 -0.6542 0.4464 H 0 0 0 0 0 0 -4.5165 3.1739 0.9730 H 0 0 0 0 0 0 -3.5917 3.1087 -0.5373 H 0 0 0 0 0 0 0.7669 4.3798 3.3839 H 0 0 0 0 0 0 -0.8313 4.9808 2.9450 H 0 0 0 0 0 0 -0.6633 3.6780 4.1381 H 0 0 0 0 0 0 -0.0493 3.1652 -0.5753 H 0 0 0 0 0 0 1.7513 2.1646 -1.9655 H 0 0 0 0 0 0 2.1216 -0.2924 -1.9454 H 0 0 0 0 0 0 -1.1075 -0.7540 0.8695 H 0 0 0 0 0 0 1.4547 -2.4075 0.2984 H 0 0 0 0 0 0 -0.1907 -2.6874 -0.2833 H 0 0 0 0 0 0 0.9672 -4.6755 0.1511 H 0 0 0 0 0 0 1.4527 -7.0170 -0.2142 H 0 0 0 0 0 0 2.1291 -3.7793 -3.9102 H 0 0 0 0 0 0 2.8370 -5.5570 -5.3824 H 0 0 0 0 0 0 3.9961 -8.5498 -0.3417 H 0 0 0 0 0 0 3.6892 -10.2052 1.4951 H 0 0 0 0 0 0 0.1141 -11.6554 -0.4130 H 0 0 0 0 0 0 0.4252 -10.0026 -2.2498 H 0 0 0 0 0 0 4.2428 -10.0777 -4.4812 H 0 0 0 0 0 0 3.3706 -10.6122 -3.0911 H 0 0 0 0 0 0 2.4800 -10.2615 -5.6974 H 0 0 0 0 0 0 -3.5456 1.6391 -2.5476 H 0 0 0 0 0 0 -3.7379 -0.1044 -2.7862 H 0 0 0 0 0 0 -5.1404 0.9725 -2.9482 H 0 0 0 0 0 0 3.9678 -7.1093 -6.9479 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 47 1 0 0 0 11 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 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 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 39 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03942464 > 5_S_7_4_8_6 > 20.2316 > 8.40839e-05 > 1 > 5_S_7_4_8_6 $$$$ ZINC03943580 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 10.6780 19.7959 1.4557 C 0 0 0 0 0 0 10.1403 19.3886 0.2065 O 0 0 0 0 0 0 9.0097 18.6007 0.2137 C 0 0 0 0 0 0 8.4932 18.2139 -1.0390 C 0 0 0 0 0 0 7.3413 17.4088 -1.1284 C 0 0 0 0 0 0 6.6872 16.9791 0.0430 C 0 0 0 0 0 0 7.1960 17.3581 1.3011 C 0 0 0 0 0 0 8.3483 18.1635 1.3887 C 0 0 0 0 0 0 5.4498 16.1068 -0.0485 C 0 0 0 0 0 0 5.8014 14.6126 -0.0643 C 0 0 0 0 0 0 4.5568 13.7159 -0.1338 C 0 0 0 0 0 0 4.8999 12.2233 -0.1520 C 0 0 0 0 0 0 3.6797 11.5035 -0.1985 O 0 0 0 0 0 0 3.7168 10.1239 -0.1657 C 0 0 0 0 0 0 4.9137 9.3702 -0.1853 C 0 0 0 0 0 0 4.8562 7.9673 -0.1489 C 0 0 0 0 0 0 3.5969 7.3497 -0.0949 C 0 0 0 0 0 0 2.4563 8.0574 -0.0814 N 0 0 0 0 0 0 2.4949 9.4086 -0.1126 C 0 0 0 0 0 0 1.2089 10.1214 -0.0764 C 0 0 0 0 0 0 -0.0051 9.5459 0.0103 C 0 0 0 0 0 0 -1.3333 10.3196 0.0459 C 0 0 0 0 0 0 -1.2648 11.5210 0.3860 O 0 0 0 0 0 0 3.4916 5.8873 -0.0660 C 0 0 0 0 0 0 2.3251 5.2152 -0.1227 C 0 0 0 0 0 0 2.2782 3.7446 -0.0739 C 0 0 0 0 0 0 3.3126 3.0780 -0.1726 O 0 0 0 0 0 0 0.9468 3.0745 0.0775 C 0 0 0 0 0 0 0.8533 1.6843 -0.1730 C 0 0 0 0 0 0 -0.3775 1.0088 -0.0565 C 0 0 0 0 0 0 -1.5357 1.7159 0.3138 C 0 0 0 0 0 0 -1.4593 3.0969 0.5706 C 0 0 0 0 0 0 -0.2286 3.7726 0.4555 C 0 0 0 0 0 0 9.9635 20.3963 2.0203 H 0 0 0 0 0 0 10.9849 18.9383 2.0559 H 0 0 0 0 0 0 11.5614 20.4105 1.2836 H 0 0 0 0 0 0 8.9886 18.5395 -1.9416 H 0 0 0 0 0 0 6.9633 17.1216 -2.0988 H 0 0 0 0 0 0 6.7033 17.0298 2.2049 H 0 0 0 0 0 0 8.7039 18.4308 2.3714 H 0 0 0 0 0 0 4.8902 16.3705 -0.9472 H 0 0 0 0 0 0 4.7925 16.3286 0.7937 H 0 0 0 0 0 0 6.3745 14.3662 0.8305 H 0 0 0 0 0 0 6.4504 14.4017 -0.9152 H 0 0 0 0 0 0 3.9749 13.9574 -1.0243 H 0 0 0 0 0 0 3.9071 13.9194 0.7187 H 0 0 0 0 0 0 5.4627 11.9600 0.7451 H 0 0 0 0 0 0 5.5111 11.9926 -1.0258 H 0 0 0 0 0 0 5.8819 9.8435 -0.2291 H 0 0 0 0 0 0 5.7621 7.3817 -0.1651 H 0 0 0 0 0 0 1.2448 11.2004 -0.1219 H 0 0 0 0 0 0 -0.0833 8.4724 0.0583 H 0 0 0 0 0 0 4.4198 5.3408 0.0146 H 0 0 0 0 0 0 1.4046 5.7700 -0.2118 H 0 0 0 0 0 0 1.7331 1.1264 -0.4622 H 0 0 0 0 0 0 -0.4317 -0.0517 -0.2541 H 0 0 0 0 0 0 -2.4819 1.2022 0.4017 H 0 0 0 0 0 0 -2.3458 3.6453 0.8571 H 0 0 0 0 0 0 -0.2200 4.8297 0.6773 H 0 0 0 0 0 0 -2.3440 9.6681 -0.2913 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 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 60 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 28 1 0 0 0 28 33 2 0 0 0 28 29 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 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 M CHG 1 60 -1 M END > ZINC03943580 > -53.6173 > 0.000104506 > 1 $$$$ ZINC03943761 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 -7.7014 0.1352 -0.2012 C 0 0 0 0 0 0 -6.9349 1.3672 0.2928 C 0 0 0 0 0 0 -7.6113 1.9910 1.4706 C 0 0 0 0 0 0 -8.1795 2.4819 3.6090 C 0 0 0 0 0 0 -8.2967 2.5863 5.0009 C 0 0 0 0 0 0 -9.2839 3.4776 5.4916 C 0 0 0 0 0 0 -10.0872 4.2046 4.5894 C 0 0 0 0 0 0 -9.9340 4.0636 3.2636 N 0 0 0 0 0 0 -9.0033 3.2237 2.7393 C 0 0 0 0 0 0 -8.6342 2.8921 1.4402 N 0 0 0 0 0 0 -9.3287 3.5322 0.3129 C 0 0 0 0 0 0 -8.4682 4.6261 -0.2894 C 0 0 0 0 0 0 -8.1935 5.7957 0.4421 C 0 0 0 0 0 0 -7.3843 6.8066 -0.1097 C 0 0 0 0 0 0 -6.8244 6.6844 -1.4085 C 0 0 0 0 0 0 -7.1228 5.4991 -2.1299 C 0 0 0 0 0 0 -7.9333 4.4861 -1.5827 C 0 0 0 0 0 0 -6.0337 7.6649 -1.9451 N 0 0 0 0 0 0 -5.1699 7.4005 -3.1110 C 0 0 0 0 0 0 -5.8768 7.6566 -4.4529 C 0 0 0 0 0 0 -5.9503 9.0164 -1.3330 C 0 0 1 0 0 0 -6.9743 9.2754 -1.0577 H 0 0 0 0 0 0 -5.0907 9.0954 -0.0971 C 0 0 0 0 0 0 -3.9732 8.2458 0.1016 C 0 0 0 0 0 0 -3.1702 8.3417 1.2540 C 0 0 0 0 0 0 -3.4731 9.2911 2.2448 C 0 0 0 0 0 0 -4.5828 10.1374 2.0787 C 0 0 0 0 0 0 -5.3797 10.0349 0.9226 C 0 0 0 0 0 0 -5.5379 10.2146 -2.2332 C 0 0 0 0 0 0 -6.3713 10.8136 -2.9094 O 0 0 0 0 0 0 -4.1809 10.5193 -2.2756 N 0 0 0 0 0 0 -3.3560 11.0725 -3.6596 S 0 0 0 0 0 0 -1.9850 11.3660 -3.2183 O 0 0 0 0 0 0 -3.5926 10.0897 -4.7281 O 0 0 0 0 0 0 -4.1796 12.6118 -4.0685 C 0 0 0 0 0 0 -5.0306 12.6843 -5.1890 C 0 0 0 0 0 0 -5.6721 13.9008 -5.4986 C 0 0 0 0 0 0 -5.4572 15.0361 -4.6903 C 0 0 0 0 0 0 -4.6025 14.9592 -3.5714 C 0 0 0 0 0 0 -3.9614 13.7433 -3.2586 C 0 0 0 0 0 0 -11.1559 5.1675 5.0637 C 0 0 0 0 0 0 -7.4099 1.7864 5.9368 C 0 0 0 0 0 0 -7.7721 -0.6299 0.5724 H 0 0 0 0 0 0 -8.7154 0.3957 -0.5068 H 0 0 0 0 0 0 -7.2039 -0.3111 -1.0631 H 0 0 0 0 0 0 -6.8503 2.1025 -0.5073 H 0 0 0 0 0 0 -5.9146 1.0917 0.5619 H 0 0 0 0 0 0 -9.4301 3.6085 6.5573 H 0 0 0 0 0 0 -9.5583 2.7653 -0.4281 H 0 0 0 0 0 0 -10.2828 3.9469 0.6435 H 0 0 0 0 0 0 -8.6046 5.9287 1.4317 H 0 0 0 0 0 0 -7.2029 7.6741 0.5042 H 0 0 0 0 0 0 -6.7498 5.3396 -3.1289 H 0 0 0 0 0 0 -8.1429 3.6046 -2.1710 H 0 0 0 0 0 0 -4.2497 7.9815 -3.0675 H 0 0 0 0 0 0 -4.8054 6.3731 -3.0810 H 0 0 0 0 0 0 -6.7830 7.0636 -4.5673 H 0 0 0 0 0 0 -6.1581 8.7022 -4.5728 H 0 0 0 0 0 0 -5.2151 7.4122 -5.2844 H 0 0 0 0 0 0 -3.7197 7.5052 -0.6433 H 0 0 0 0 0 0 -2.3177 7.6886 1.3752 H 0 0 0 0 0 0 -2.8547 9.3728 3.1274 H 0 0 0 0 0 0 -4.8194 10.8719 2.8355 H 0 0 0 0 0 0 -6.2241 10.7017 0.8141 H 0 0 0 0 0 0 -3.5500 9.9956 -1.6757 H 0 0 0 0 0 0 -5.1924 11.8061 -5.7970 H 0 0 0 0 0 0 -6.3291 13.9616 -6.3544 H 0 0 0 0 0 0 -5.9491 15.9684 -4.9302 H 0 0 0 0 0 0 -4.4376 15.8320 -2.9560 H 0 0 0 0 0 0 -3.2998 13.6693 -2.4078 H 0 0 0 0 0 0 -10.7748 5.8069 5.8604 H 0 0 0 0 0 0 -12.0190 4.6201 5.4435 H 0 0 0 0 0 0 -11.4964 5.8126 4.2520 H 0 0 0 0 0 0 -7.5432 0.7167 5.7705 H 0 0 0 0 0 0 -6.3600 2.0330 5.7739 H 0 0 0 0 0 0 -7.6428 1.9930 6.9821 H 0 0 0 0 0 0 -7.3391 1.7256 2.7843 N 0 3 0 0 0 0 -6.6229 1.0759 3.0808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 10 1 0 0 0 3 77 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 77 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 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 27 2 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 64 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 41 71 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 42 74 1 0 0 0 42 75 1 0 0 0 42 76 1 0 0 0 77 78 1 0 0 0 M CHG 1 77 1 M END > ZINC03943761 > 21_S_18_29_23_22 > -5.71356 > 9.66552e-05 > 1 > 21_S_18_29_23_22 $$$$ ZINC03944158 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.8102 3.1239 0.6741 C 0 0 0 0 0 0 1.3840 2.6144 0.6604 C 0 0 0 0 0 0 0.8480 2.0378 -0.5078 C 0 0 0 0 0 0 -0.4774 1.5637 -0.5192 C 0 0 0 0 0 0 -1.2916 1.6650 0.6319 C 0 0 0 0 0 0 -0.7421 2.2444 1.7977 C 0 0 0 0 0 0 0.5835 2.7152 1.8146 C 0 0 0 0 0 0 -2.6852 1.1749 0.6235 C 0 0 0 0 0 0 -3.6708 1.6544 -0.2623 C 0 0 0 0 0 0 -4.9352 1.2032 -0.2299 N 0 0 0 0 0 0 -5.2209 0.2676 0.6642 C 0 0 0 0 0 0 -4.3907 -0.2612 1.5483 N 0 0 0 0 0 0 -3.1248 0.1897 1.5266 C 0 0 0 0 0 0 -2.2303 -0.3571 2.4156 O 0 0 0 0 0 0 -2.7374 -0.8665 3.6402 C 0 0 0 0 0 0 -1.5641 -0.8726 4.6167 C 0 0 0 0 0 0 -1.2016 0.4868 4.8415 O 0 0 0 0 0 0 -0.0419 0.7522 5.4748 C 0 0 0 0 0 0 0.6640 -0.2500 5.9923 N 0 0 0 0 0 0 1.8120 0.0762 6.6108 C 0 0 0 0 0 0 2.2465 1.4037 6.7166 C 0 0 0 0 0 0 1.4108 2.3691 6.1404 C 0 0 0 0 0 0 0.2654 2.0397 5.5210 N 0 0 0 0 0 0 3.9720 1.8962 7.6443 Br 0 0 0 0 0 0 -3.3719 2.6414 -1.1207 N 0 0 0 0 0 0 -3.8261 2.8140 -2.7653 S 0 0 0 0 0 0 -3.1799 4.0575 -3.2118 O 0 0 0 0 0 0 -3.5251 1.5320 -3.4187 O 0 0 0 0 0 0 -5.6153 3.0604 -2.7535 C 0 0 0 0 0 0 -6.1609 4.2030 -3.2059 C 0 0 0 0 0 0 -7.5971 4.5240 -3.2443 C 0 0 0 0 0 0 -8.5845 3.6351 -2.7587 C 0 0 0 0 0 0 -9.9490 3.9808 -2.8168 C 0 0 0 0 0 0 -10.3417 5.2176 -3.3613 C 0 0 0 0 0 0 -9.3670 6.1084 -3.8476 C 0 0 0 0 0 0 -8.0031 5.7616 -3.7888 C 0 0 0 0 0 0 2.8413 4.1628 0.3453 H 0 0 0 0 0 0 3.2351 3.0674 1.6766 H 0 0 0 0 0 0 3.4404 2.5333 0.0085 H 0 0 0 0 0 0 1.4523 1.9512 -1.3996 H 0 0 0 0 0 0 -0.8613 1.1117 -1.4238 H 0 0 0 0 0 0 -1.3334 2.3295 2.6992 H 0 0 0 0 0 0 0.9771 3.1515 2.7215 H 0 0 0 0 0 0 -6.2391 -0.0911 0.6807 H 0 0 0 0 0 0 -3.5449 -0.2484 4.0373 H 0 0 0 0 0 0 -3.1237 -1.8751 3.4891 H 0 0 0 0 0 0 -1.8518 -1.3409 5.5588 H 0 0 0 0 0 0 -0.7393 -1.4462 4.1894 H 0 0 0 0 0 0 2.3914 -0.7341 7.0279 H 0 0 0 0 0 0 1.6649 3.4182 6.1752 H 0 0 0 0 0 0 -2.4443 3.0014 -0.9676 H 0 0 0 0 0 0 -6.1745 2.2255 -2.3637 H 0 0 0 0 0 0 -5.4925 4.9671 -3.5771 H 0 0 0 0 0 0 -8.3137 2.6804 -2.3348 H 0 0 0 0 0 0 -10.6952 3.2948 -2.4429 H 0 0 0 0 0 0 -11.3883 5.4824 -3.4061 H 0 0 0 0 0 0 -9.6644 7.0586 -4.2670 H 0 0 0 0 0 0 -7.2666 6.4557 -4.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 11 12 2 0 0 0 11 44 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 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 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 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03944158 > -204.468 > 0.00012011 > 1 $$$$ ZINC03944370 3D Structure written by MMmdl. 71 76 0 0 1 0 999 V2000 1.5461 9.2622 -2.1071 C 0 0 0 0 0 0 3.0535 9.4723 -1.9239 C 0 0 0 0 0 0 3.5591 8.9564 -0.5685 C 0 0 0 0 0 0 5.0700 9.1619 -0.3849 C 0 0 0 0 0 0 5.5668 8.6342 0.9252 C 0 0 0 0 0 0 5.5595 9.3800 2.0354 N 0 0 0 0 0 0 6.0780 8.5134 2.9766 C 0 0 0 0 0 0 6.3482 8.7575 4.3867 C 0 0 0 0 0 0 6.8664 7.7365 5.1071 C 0 0 0 0 0 0 7.1424 6.4543 4.5556 N 0 0 0 0 0 0 6.9071 6.1624 3.2392 C 0 0 0 0 0 0 7.1329 5.0617 2.7362 O 0 0 0 0 0 0 6.3544 7.2913 2.4554 C 0 0 0 0 0 0 6.0173 7.3616 1.0998 N 0 0 0 0 0 0 6.1205 6.3156 0.0831 C 0 0 0 0 0 0 7.3781 6.4600 -0.7585 C 0 0 0 0 0 0 8.6512 6.2681 -0.1854 C 0 0 0 0 0 0 9.8105 6.3859 -0.9767 C 0 0 0 0 0 0 9.7291 6.7002 -2.3527 C 0 0 0 0 0 0 8.4466 6.8900 -2.9135 C 0 0 0 0 0 0 7.2833 6.7593 -2.1328 C 0 0 0 0 0 0 10.9597 6.8474 -3.1638 C 0 0 0 0 0 0 12.0135 7.6322 -2.6358 C 0 0 0 0 0 0 13.2079 7.8389 -3.3499 C 0 0 0 0 0 0 13.3674 7.2603 -4.6191 C 0 0 0 0 0 0 12.3301 6.4786 -5.1578 C 0 0 0 0 0 0 11.1277 6.2563 -4.4509 C 0 0 0 0 0 0 10.1089 5.4106 -5.1037 C 0 0 0 0 0 0 8.7027 4.7388 -6.4960 N 0 0 0 0 0 0 8.8653 3.7938 -5.5539 N 0 0 0 0 0 0 9.7759 4.1952 -4.6528 N 0 0 0 0 0 0 7.7116 5.4441 5.4549 C 0 0 0 0 0 0 9.2242 5.3946 5.3431 C 0 0 0 0 0 0 10.0686 5.5691 6.3757 C 0 0 0 0 0 0 11.5406 5.5288 6.3180 C 0 0 0 0 0 0 12.2494 5.2907 5.1167 C 0 0 0 0 0 0 13.6577 5.2624 5.1094 C 0 0 0 0 0 0 14.3749 5.4715 6.3018 C 0 0 0 0 0 0 13.6803 5.7091 7.5023 C 0 0 0 0 0 0 12.2720 5.7371 7.5079 C 0 0 0 0 0 0 1.2863 8.2043 -2.0563 H 0 0 0 0 0 0 0.9774 9.7856 -1.3380 H 0 0 0 0 0 0 1.2172 9.6371 -3.0768 H 0 0 0 0 0 0 3.2843 10.5340 -2.0218 H 0 0 0 0 0 0 3.5870 8.9667 -2.7306 H 0 0 0 0 0 0 3.3235 7.8960 -0.4732 H 0 0 0 0 0 0 3.0304 9.4626 0.2405 H 0 0 0 0 0 0 5.3032 10.2262 -0.4297 H 0 0 0 0 0 0 5.6248 8.7068 -1.2024 H 0 0 0 0 0 0 6.1424 9.7328 4.8033 H 0 0 0 0 0 0 7.1104 7.8368 6.1539 H 0 0 0 0 0 0 5.2376 6.3560 -0.5546 H 0 0 0 0 0 0 6.0983 5.3290 0.5414 H 0 0 0 0 0 0 8.7451 6.0122 0.8587 H 0 0 0 0 0 0 10.7762 6.2163 -0.5254 H 0 0 0 0 0 0 8.3498 7.1087 -3.9684 H 0 0 0 0 0 0 6.3227 6.8784 -2.6111 H 0 0 0 0 0 0 11.8959 8.0953 -1.6679 H 0 0 0 0 0 0 13.9951 8.4444 -2.9264 H 0 0 0 0 0 0 14.2759 7.4118 -5.1821 H 0 0 0 0 0 0 12.4364 6.0264 -6.1333 H 0 0 0 0 0 0 7.4144 5.6339 6.4868 H 0 0 0 0 0 0 7.3155 4.4557 5.2137 H 0 0 0 0 0 0 9.5997 5.1973 4.3498 H 0 0 0 0 0 0 9.6432 5.7597 7.3503 H 0 0 0 0 0 0 11.7311 5.1263 4.1843 H 0 0 0 0 0 0 14.1862 5.0794 4.1848 H 0 0 0 0 0 0 15.4550 5.4495 6.2940 H 0 0 0 0 0 0 14.2274 5.8703 8.4195 H 0 0 0 0 0 0 11.7536 5.9211 8.4375 H 0 0 0 0 0 0 9.5027 5.7845 -6.2386 N 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 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 15 16 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 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 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 71 1 0 0 0 29 30 2 0 0 0 29 71 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M CHG 1 71 -1 M END > ZINC03944370 > 50.9407 > 8.59163e-05 > 1 $$$$ ZINC03944370 3D Structure written by MMmdl. 72 77 0 0 1 0 999 V2000 1.3826 7.1109 -2.9507 C 0 0 0 0 0 0 2.9108 7.2206 -3.0005 C 0 0 0 0 0 0 3.5290 7.4643 -1.6162 C 0 0 0 0 0 0 5.0602 7.5768 -1.6710 C 0 0 0 0 0 0 5.6801 7.8217 -0.3267 C 0 0 0 0 0 0 6.7600 8.9026 1.2571 C 0 0 0 0 0 0 7.6766 9.7756 1.9755 C 0 0 0 0 0 0 8.0706 9.3712 3.2014 C 0 0 0 0 0 0 7.6160 8.1688 3.8037 N 0 0 0 0 0 0 6.7472 7.3190 3.1741 C 0 0 0 0 0 0 6.3306 6.2719 3.6713 O 0 0 0 0 0 0 6.3463 7.7271 1.7805 C 0 0 0 0 0 0 5.7816 6.9981 0.7519 N 0 0 0 0 0 0 5.6372 5.5237 0.6650 C 0 0 0 0 0 0 6.9783 5.0636 0.1098 C 0 0 0 0 0 0 7.1251 4.8873 -1.2806 C 0 0 0 0 0 0 8.3637 5.1711 -1.8834 C 0 0 0 0 0 0 9.4603 5.5664 -1.0925 C 0 0 0 0 0 0 9.3714 5.4524 0.3082 C 0 0 0 0 0 0 8.1336 5.1747 0.9126 C 0 0 0 0 0 0 10.6476 6.1688 -1.7045 C 0 0 0 0 0 0 11.7669 5.3527 -1.9775 C 0 0 0 0 0 0 12.9371 5.8968 -2.5375 C 0 0 0 0 0 0 12.9957 7.2708 -2.8263 C 0 0 0 0 0 0 11.8826 8.0886 -2.5554 C 0 0 0 0 0 0 10.6969 7.5628 -1.9966 C 0 0 0 0 0 0 9.5762 8.5113 -1.7658 C 0 0 0 0 0 0 8.6694 10.3328 -1.2453 N 0 0 0 0 0 0 7.9974 9.7987 -2.2751 N 0 0 0 0 0 0 8.5221 8.6054 -2.5905 N 0 0 0 0 0 0 8.1674 7.8303 5.1208 C 0 0 0 0 0 0 9.3898 6.9414 4.9823 C 0 0 0 0 0 0 10.6105 7.2464 5.4575 C 0 0 0 0 0 0 11.8253 6.4218 5.3316 C 0 0 0 0 0 0 11.8559 5.2174 4.5889 C 0 0 0 0 0 0 13.0410 4.4613 4.4994 C 0 0 0 0 0 0 14.2083 4.8973 5.1529 C 0 0 0 0 0 0 14.1882 6.0915 5.8965 C 0 0 0 0 0 0 13.0029 6.8471 5.9844 C 0 0 0 0 0 0 1.0644 6.2833 -2.3160 H 0 0 0 0 0 0 0.9320 8.0250 -2.5627 H 0 0 0 0 0 0 0.9737 6.9390 -3.9470 H 0 0 0 0 0 0 3.1912 8.0305 -3.6761 H 0 0 0 0 0 0 3.3228 6.3071 -3.4321 H 0 0 0 0 0 0 3.2381 6.6572 -0.9441 H 0 0 0 0 0 0 3.1173 8.3807 -1.1911 H 0 0 0 0 0 0 5.3522 8.4109 -2.3117 H 0 0 0 0 0 0 5.5118 6.6978 -2.1125 H 0 0 0 0 0 0 8.0463 10.6744 1.4958 H 0 0 0 0 0 0 8.7851 9.9309 3.7883 H 0 0 0 0 0 0 4.8134 5.2656 -0.0001 H 0 0 0 0 0 0 5.4323 5.0961 1.6459 H 0 0 0 0 0 0 6.2666 4.7221 -1.9132 H 0 0 0 0 0 0 8.4392 5.2153 -2.9607 H 0 0 0 0 0 0 10.2267 5.7018 0.9196 H 0 0 0 0 0 0 8.0571 5.2291 1.9859 H 0 0 0 0 0 0 11.7240 4.2975 -1.7515 H 0 0 0 0 0 0 13.7867 5.2624 -2.7434 H 0 0 0 0 0 0 13.8880 7.7010 -3.2567 H 0 0 0 0 0 0 11.9181 9.1454 -2.7788 H 0 0 0 0 0 0 8.4189 8.7333 5.6789 H 0 0 0 0 0 0 7.4260 7.3080 5.7290 H 0 0 0 0 0 0 9.2238 6.0079 4.4652 H 0 0 0 0 0 0 10.7371 8.1851 5.9780 H 0 0 0 0 0 0 10.9820 4.8548 4.0708 H 0 0 0 0 0 0 13.0547 3.5458 3.9258 H 0 0 0 0 0 0 15.1176 4.3175 5.0825 H 0 0 0 0 0 0 15.0830 6.4294 6.3989 H 0 0 0 0 0 0 13.0066 7.7616 6.5596 H 0 0 0 0 0 0 9.6550 9.5056 -0.8669 N 0 5 0 0 0 0 6.3757 8.9320 -0.0413 N 0 3 0 0 0 0 6.8444 9.4977 -0.7634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 13 1 0 0 0 5 71 2 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 6 71 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 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 13 14 1 0 0 0 14 15 1 0 0 0 14 51 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 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 55 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 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 70 1 0 0 0 28 29 2 0 0 0 28 70 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 71 72 1 0 0 0 M CHG 2 70 -1 71 1 M END > ZINC03944370 > 8.47329 > 0.000100796 > 1 $$$$ ZINC03945219 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.6110 5.5868 -0.8713 C 0 0 0 0 0 0 -0.6277 5.1325 0.4606 C 0 0 0 0 0 0 -1.5478 4.1405 0.8529 C 0 0 0 0 0 0 -2.4609 3.5843 -0.0634 C 0 0 0 0 0 0 -2.4320 4.0542 -1.4039 C 0 0 0 0 0 0 -1.5134 5.0461 -1.8066 C 0 0 0 0 0 0 -3.3500 3.5200 -2.3277 C 0 0 0 0 0 0 -4.2606 2.5504 -1.8813 C 0 0 0 0 0 0 -4.2137 2.1377 -0.5381 C 0 0 0 0 0 0 -3.3364 2.6477 0.3517 N 0 0 0 0 0 0 -5.2205 1.1263 -0.0221 C 0 0 0 0 0 0 -6.4442 1.7778 0.2900 O 0 0 0 0 0 0 -7.6096 1.0466 0.2288 C 0 0 0 0 0 0 -7.6571 -0.3654 0.3112 C 0 0 0 0 0 0 -8.8785 -1.0600 0.2211 C 0 0 0 0 0 0 -10.0758 -0.3236 0.0515 C 0 0 0 0 0 0 -10.0420 1.0821 -0.0150 C 0 0 0 0 0 0 -8.8146 1.7683 0.0790 C 0 0 0 0 0 0 -8.7789 3.2858 0.0373 C 0 0 0 0 0 0 -8.2232 3.8431 -1.2864 C 0 0 0 0 0 0 -7.5491 5.2072 -1.0933 C 0 0 0 0 0 0 -7.0026 5.9112 -2.6880 S 0 0 0 0 0 0 -6.1337 4.9299 -3.3525 O 0 0 0 0 0 0 -8.1985 6.4162 -3.3773 O 0 0 0 0 0 0 -5.9963 7.3116 -2.2063 C 0 0 0 0 0 0 -6.5374 8.6125 -2.2169 C 0 0 0 0 0 0 -5.7413 9.7000 -1.8004 C 0 0 0 0 0 0 -4.4172 9.4812 -1.3666 C 0 0 0 0 0 0 -3.8860 8.1756 -1.3451 C 0 0 0 0 0 0 -4.6788 7.0883 -1.7632 C 0 0 0 0 0 0 -3.4480 10.8127 -0.8568 Cl 0 0 0 0 0 0 -8.8145 -2.4317 0.3067 O 0 0 0 0 0 0 -10.0304 -3.1751 0.2130 C 0 0 0 0 0 0 -9.7972 -4.6875 0.3169 C 0 0 0 0 0 0 -8.6214 -5.1150 0.3543 O 0 0 0 0 0 0 0.0981 6.3449 -1.1759 H 0 0 0 0 0 0 0.0653 5.5408 1.1823 H 0 0 0 0 0 0 -1.5667 3.7861 1.8717 H 0 0 0 0 0 0 -1.4998 5.3915 -2.8300 H 0 0 0 0 0 0 -3.3810 3.8587 -3.3532 H 0 0 0 0 0 0 -5.0042 2.1451 -2.5553 H 0 0 0 0 0 0 -5.3533 0.3721 -0.7996 H 0 0 0 0 0 0 -4.8341 0.6205 0.8640 H 0 0 0 0 0 0 -6.7631 -0.9540 0.4514 H 0 0 0 0 0 0 -11.0319 -0.8193 -0.0225 H 0 0 0 0 0 0 -10.9663 1.6270 -0.1348 H 0 0 0 0 0 0 -9.7721 3.6924 0.2298 H 0 0 0 0 0 0 -8.1580 3.6099 0.8737 H 0 0 0 0 0 0 -7.4737 3.1636 -1.6954 H 0 0 0 0 0 0 -9.0146 3.8960 -2.0353 H 0 0 0 0 0 0 -8.2178 5.9289 -0.6295 H 0 0 0 0 0 0 -6.6641 5.0969 -0.4673 H 0 0 0 0 0 0 -7.5539 8.7674 -2.5498 H 0 0 0 0 0 0 -6.1449 10.7019 -1.8123 H 0 0 0 0 0 0 -2.8738 8.0058 -1.0062 H 0 0 0 0 0 0 -4.2886 6.0823 -1.7459 H 0 0 0 0 0 0 -10.7113 -2.8858 1.0141 H 0 0 0 0 0 0 -10.5202 -2.9801 -0.7414 H 0 0 0 0 0 0 -10.8238 -5.4024 0.3507 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 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 13 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 32 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 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 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 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 28 31 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03945219 > -12.0118 > 6.18679e-05 > 1 $$$$ ZINC03945558 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -0.0348 13.0740 0.7478 C 0 0 0 0 0 0 0.7040 11.8386 0.2764 C 0 0 0 0 0 0 0.7953 11.5550 -1.1040 C 0 0 0 0 0 0 1.4735 10.4025 -1.5474 C 0 0 0 0 0 0 2.0590 9.5437 -0.5956 C 0 0 0 0 0 0 1.9685 9.8084 0.7856 C 0 0 0 0 0 0 1.2880 10.9636 1.2184 C 0 0 0 0 0 0 2.7665 8.3377 -1.0521 C 0 0 0 0 0 0 4.2091 8.0865 -0.8322 C 0 0 0 0 0 0 5.0432 9.0230 -0.1775 C 0 0 0 0 0 0 6.4110 8.7472 0.0145 C 0 0 0 0 0 0 6.9586 7.5371 -0.4505 C 0 0 0 0 0 0 6.1386 6.6047 -1.1141 C 0 0 0 0 0 0 4.7660 6.8760 -1.3103 C 0 0 0 0 0 0 3.8849 5.8958 -2.0361 C 0 0 0 0 0 0 4.3534 4.8570 -2.5037 O 0 0 0 0 0 0 2.5807 6.2689 -2.1544 N 0 0 0 0 0 0 2.0536 7.4654 -1.6907 N 0 0 0 0 0 0 1.5818 5.3551 -2.7239 C 0 0 0 0 0 0 1.4194 4.0378 -1.9742 C 0 0 0 0 0 0 1.2743 4.0317 -0.5710 C 0 0 0 0 0 0 1.0995 2.8170 0.1187 C 0 0 0 0 0 0 1.0584 1.5917 -0.5795 C 0 0 0 0 0 0 1.2066 1.6044 -1.9833 C 0 0 0 0 0 0 1.3821 2.8167 -2.6777 C 0 0 0 0 0 0 0.8859 0.3250 0.1486 C 0 0 0 0 0 0 1.9247 -0.0951 1.0100 C 0 0 0 0 0 0 1.8471 -1.3168 1.7053 C 0 0 0 0 0 0 0.7245 -2.1467 1.5415 C 0 0 0 0 0 0 -0.3225 -1.7427 0.6929 C 0 0 0 0 0 0 -0.2582 -0.5061 0.0109 C 0 0 0 0 0 0 -1.6627 -0.0242 -1.0269 S 0 0 0 0 0 0 -1.5010 -0.6987 -2.3241 O 0 0 0 0 0 0 -1.8821 1.4289 -0.9774 O 0 0 0 0 0 0 -3.0156 -0.7701 -0.2852 N 0 0 0 0 0 0 -3.4700 -0.5158 1.0051 C 0 0 0 0 0 0 -3.0001 0.3596 1.7267 O 0 0 0 0 0 0 -4.5407 -1.4780 1.5124 C 0 0 0 0 0 0 -3.9892 -2.9040 1.6872 C 0 0 0 0 0 0 -5.0600 -3.8993 2.1540 C 0 0 0 0 0 0 -4.5015 -5.3266 2.3128 C 0 0 0 0 0 0 -5.5673 -6.3419 2.7305 C 0 0 0 0 0 0 -6.7433 -5.9427 2.8758 O 0 0 0 0 0 0 -1.0873 12.8416 0.9120 H 0 0 0 0 0 0 0.3848 13.4466 1.6827 H 0 0 0 0 0 0 0.0296 13.8729 0.0086 H 0 0 0 0 0 0 0.3411 12.2160 -1.8281 H 0 0 0 0 0 0 1.5393 10.1805 -2.6031 H 0 0 0 0 0 0 2.4076 9.1338 1.5070 H 0 0 0 0 0 0 1.2104 11.1704 2.2762 H 0 0 0 0 0 0 4.6453 9.9612 0.1804 H 0 0 0 0 0 0 7.0411 9.4660 0.5181 H 0 0 0 0 0 0 8.0078 7.3239 -0.3037 H 0 0 0 0 0 0 6.5621 5.6781 -1.4771 H 0 0 0 0 0 0 1.8624 5.1491 -3.7579 H 0 0 0 0 0 0 0.6016 5.8323 -2.7716 H 0 0 0 0 0 0 1.2868 4.9614 -0.0208 H 0 0 0 0 0 0 0.9795 2.8260 1.1923 H 0 0 0 0 0 0 1.1759 0.6763 -2.5361 H 0 0 0 0 0 0 1.4858 2.8010 -3.7526 H 0 0 0 0 0 0 2.8001 0.5274 1.1281 H 0 0 0 0 0 0 2.6537 -1.6208 2.3571 H 0 0 0 0 0 0 0.6630 -3.0900 2.0660 H 0 0 0 0 0 0 -1.1763 -2.3898 0.5690 H 0 0 0 0 0 0 -3.3079 -1.6020 -0.7883 H 0 0 0 0 0 0 -4.9243 -1.1078 2.4640 H 0 0 0 0 0 0 -5.3800 -1.4742 0.8164 H 0 0 0 0 0 0 -3.5675 -3.2652 0.7489 H 0 0 0 0 0 0 -3.1715 -2.8921 2.4098 H 0 0 0 0 0 0 -5.4868 -3.5756 3.1047 H 0 0 0 0 0 0 -5.8868 -3.9172 1.4418 H 0 0 0 0 0 0 -4.0675 -5.6746 1.3763 H 0 0 0 0 0 0 -3.7108 -5.3469 3.0619 H 0 0 0 0 0 0 -5.1706 -7.5146 2.8911 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 50 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 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 54 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 20 1 0 0 0 19 55 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 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 40 41 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 42 43 2 0 0 0 42 74 1 0 0 0 M CHG 1 74 -1 M END > ZINC03945558 > 12.4665 > 9.22532e-05 > 1 $$$$ ZINC03947718 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -23.8360 -3.0664 0.0324 C 0 0 0 0 0 0 -22.3784 -2.5951 -0.1128 C 0 0 0 0 0 0 -21.3419 -3.6227 0.3640 C 0 0 0 0 0 0 -21.7201 -4.7067 0.8102 O 0 0 0 0 0 0 -19.9016 -3.2456 0.2593 C 0 0 0 0 0 0 -18.9158 -4.1623 0.6868 C 0 0 0 0 0 0 -17.5475 -3.8390 0.6009 C 0 0 0 0 0 0 -17.1262 -2.5931 0.0879 C 0 0 0 0 0 0 -18.1138 -1.6784 -0.3380 C 0 0 0 0 0 0 -19.4841 -1.9959 -0.2560 C 0 0 0 0 0 0 -15.6928 -2.2558 -0.0021 C 0 0 0 0 0 0 -15.2275 -0.9684 0.3455 C 0 0 0 0 0 0 -13.8596 -0.6440 0.2580 C 0 0 0 0 0 0 -12.9218 -1.6027 -0.1783 C 0 0 0 0 0 0 -13.3802 -2.8906 -0.5286 C 0 0 0 0 0 0 -14.7490 -3.2110 -0.4397 C 0 0 0 0 0 0 -11.5003 -1.2527 -0.2713 C 0 0 0 0 0 0 -10.4693 -2.2195 -0.0406 C 0 0 0 0 0 0 -9.2000 -1.7181 -0.1648 C 0 0 0 0 0 0 -9.2358 -0.0221 -0.5881 S 0 0 0 0 0 0 -10.9783 -0.0179 -0.5701 C 0 0 0 0 0 0 -7.8958 -2.4002 -0.0199 C 0 0 0 0 0 0 -7.8435 -3.6275 0.0355 O 0 0 0 0 0 0 -6.8101 -1.6283 0.0847 N 0 0 0 0 0 0 -5.4522 -2.1208 0.2392 C 0 0 0 0 0 0 -4.4594 -0.9751 0.2907 C 0 0 0 0 0 0 -3.4828 -0.9262 1.3077 C 0 0 0 0 0 0 -2.5671 0.1430 1.3609 C 0 0 0 0 0 0 -2.6176 1.1726 0.3977 C 0 0 0 0 0 0 -3.5880 1.1180 -0.6243 C 0 0 0 0 0 0 -4.5018 0.0486 -0.6811 C 0 0 0 0 0 0 -1.6478 2.3475 0.4754 C 0 0 0 0 0 0 -0.5914 2.2469 -0.6276 C 0 0 0 0 0 0 0.5159 1.7570 -0.3138 O 0 0 0 0 0 0 -24.0790 -3.2832 1.0735 H 0 0 0 0 0 0 -24.5290 -2.3024 -0.3191 H 0 0 0 0 0 0 -24.0174 -3.9727 -0.5470 H 0 0 0 0 0 0 -22.2364 -1.6764 0.4560 H 0 0 0 0 0 0 -22.1750 -2.3634 -1.1580 H 0 0 0 0 0 0 -19.2063 -5.1241 1.0871 H 0 0 0 0 0 0 -16.8152 -4.5559 0.9434 H 0 0 0 0 0 0 -17.8182 -0.7219 -0.7441 H 0 0 0 0 0 0 -20.1979 -1.2620 -0.5984 H 0 0 0 0 0 0 -15.9230 -0.2201 0.6956 H 0 0 0 0 0 0 -13.5316 0.3450 0.5416 H 0 0 0 0 0 0 -12.6873 -3.6402 -0.8816 H 0 0 0 0 0 0 -15.0754 -4.2005 -0.7244 H 0 0 0 0 0 0 -10.6735 -3.2488 0.2150 H 0 0 0 0 0 0 -11.5103 0.8936 -0.7975 H 0 0 0 0 0 0 -6.9223 -0.6268 0.0596 H 0 0 0 0 0 0 -5.1975 -2.7716 -0.5990 H 0 0 0 0 0 0 -5.3851 -2.7244 1.1458 H 0 0 0 0 0 0 -3.4262 -1.7065 2.0515 H 0 0 0 0 0 0 -1.8147 0.1727 2.1355 H 0 0 0 0 0 0 -3.6057 1.8944 -1.3773 H 0 0 0 0 0 0 -5.2229 0.0158 -1.4839 H 0 0 0 0 0 0 -1.1513 2.3774 1.4446 H 0 0 0 0 0 0 -2.1908 3.2849 0.3611 H 0 0 0 0 0 0 -0.8950 2.7078 -1.7509 O 0 5 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 38 1 0 0 0 2 39 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 21 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 22 1 0 0 0 20 21 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 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 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03947718 > 19.0152 > 7.01835e-05 > 1 $$$$ ZINC03948442 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 1.8195 2.4242 4.4540 C 0 0 0 0 0 0 2.0438 2.6237 3.1464 C 0 0 0 0 0 0 2.7043 1.6510 2.2324 C 0 0 2 0 0 0 3.0892 0.7940 2.7820 H 0 0 0 0 0 0 3.5470 2.1301 1.0772 C 0 0 0 0 0 0 2.2560 1.3767 0.7993 C 0 0 2 0 0 0 1.0678 2.1573 0.2681 C 0 0 0 0 0 0 1.0900 3.3839 0.1846 O 0 0 0 0 0 0 0.0059 1.4059 -0.0770 N 0 0 0 0 0 0 -1.2919 1.8001 -0.4957 C 0 0 0 0 0 0 -1.8583 3.0637 -0.2076 C 0 0 0 0 0 0 -3.1809 3.3543 -0.5972 C 0 0 0 0 0 0 -3.9598 2.3937 -1.2792 C 0 0 0 0 0 0 -3.3885 1.1381 -1.5672 C 0 0 0 0 0 0 -2.0690 0.8409 -1.1773 C 0 0 0 0 0 0 -5.3576 2.6413 -1.6703 C 0 0 0 0 0 0 -6.1093 3.7113 -1.3517 C 0 0 0 0 0 0 -7.5771 3.9101 -1.7984 C 0 0 0 0 0 0 -8.2060 2.8744 -2.1084 O 0 0 0 0 0 0 2.3198 0.0077 0.3685 N 0 0 0 0 0 0 2.5705 -0.4214 -0.8738 C 0 0 0 0 0 0 2.8015 0.3213 -1.8216 O 0 0 0 0 0 0 2.4360 -1.9032 -1.0639 C 0 0 0 0 0 0 2.8364 -2.8155 -0.0566 C 0 0 0 0 0 0 2.6955 -4.2042 -0.2578 C 0 0 0 0 0 0 2.1654 -4.6782 -1.4758 C 0 0 0 0 0 0 1.7836 -3.7776 -2.5081 C 0 0 0 0 0 0 1.9261 -2.3945 -2.2852 C 0 0 0 0 0 0 1.3140 -4.4524 -3.6096 N 0 0 0 0 0 0 1.4221 -5.7325 -3.2537 C 0 0 0 0 0 0 1.8850 -5.9466 -1.9890 N 0 0 0 0 0 0 2.0530 -7.2295 -1.3046 C 0 0 0 0 0 0 1.2210 -7.3140 -0.0071 C 0 0 0 0 0 0 1.3965 -8.6802 0.6753 C 0 0 0 0 0 0 2.8799 -8.9854 0.9403 C 0 0 0 0 0 0 3.7030 -8.9132 -0.3564 C 0 0 0 0 0 0 3.5395 -7.5497 -1.0472 C 0 0 0 0 0 0 1.0457 -6.7704 -4.2087 C 0 0 0 0 0 0 -0.1213 -6.7348 -5.0180 C 0 0 0 0 0 0 -0.0749 -7.8791 -5.7660 C 0 0 0 0 0 0 1.0452 -8.6076 -5.4781 O 0 0 0 0 0 0 1.7295 -7.9088 -4.5280 C 0 0 0 0 0 0 2.1155 1.5103 4.9472 H 0 0 0 0 0 0 1.3311 3.1811 5.0512 H 0 0 0 0 0 0 1.7250 3.5605 2.7076 H 0 0 0 0 0 0 4.4797 1.6115 0.8667 H 0 0 0 0 0 0 3.5687 3.2000 0.8744 H 0 0 0 0 0 0 0.1795 0.4166 -0.0804 H 0 0 0 0 0 0 -1.3047 3.8212 0.3258 H 0 0 0 0 0 0 -3.5939 4.3235 -0.3634 H 0 0 0 0 0 0 -3.9748 0.3925 -2.0838 H 0 0 0 0 0 0 -1.6659 -0.1336 -1.4078 H 0 0 0 0 0 0 -5.8314 1.8840 -2.2800 H 0 0 0 0 0 0 -5.7064 4.5052 -0.7473 H 0 0 0 0 0 0 2.0916 -0.6974 1.0487 H 0 0 0 0 0 0 3.2698 -2.4599 0.8684 H 0 0 0 0 0 0 3.0041 -4.8956 0.5099 H 0 0 0 0 0 0 1.6454 -1.7042 -3.0686 H 0 0 0 0 0 0 1.6593 -8.0136 -1.9477 H 0 0 0 0 0 0 1.5049 -6.5324 0.6950 H 0 0 0 0 0 0 0.1659 -7.1508 -0.2321 H 0 0 0 0 0 0 0.9684 -9.4615 0.0455 H 0 0 0 0 0 0 0.8381 -8.7015 1.6119 H 0 0 0 0 0 0 2.9809 -9.9740 1.3900 H 0 0 0 0 0 0 3.2766 -8.2753 1.6673 H 0 0 0 0 0 0 3.3866 -9.7071 -1.0345 H 0 0 0 0 0 0 4.7562 -9.0959 -0.1398 H 0 0 0 0 0 0 4.0901 -7.5481 -1.9889 H 0 0 0 0 0 0 3.9957 -6.7783 -0.4275 H 0 0 0 0 0 0 -0.8818 -5.9677 -5.0456 H 0 0 0 0 0 0 -0.7208 -8.3053 -6.5204 H 0 0 0 0 0 0 2.6601 -8.3454 -4.1975 H 0 0 0 0 0 0 -7.9765 5.0931 -1.8210 O 0 5 0 0 0 0 1 2 2 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 73 1 0 0 0 20 21 1 0 0 0 20 55 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 38 1 0 0 0 31 32 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 38 42 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 42 72 1 0 0 0 M CHG 1 73 -1 M END > ZINC03948442 > 3_S_6_2_5_4 > 6_R_20_7_3_5 > -0.0766016 > 9.47466e-05 > 1 > 3_S_6_2_5_4 > 6_R_20_7_3_5 $$$$ ZINC03948442 3D Structure written by MMmdl. 74 79 0 0 1 0 999 V2000 2.1759 2.7444 5.1094 C 0 0 0 0 0 0 2.4145 2.9949 3.8133 C 0 0 0 0 0 0 2.8492 1.9832 2.8115 C 0 0 2 0 0 0 3.1113 1.0391 3.2854 H 0 0 0 0 0 0 3.6928 2.3941 1.6297 C 0 0 0 0 0 0 2.2790 1.8922 1.4020 C 0 0 2 0 0 0 1.2219 2.8890 1.0034 C 0 0 0 0 0 0 1.4778 3.9335 0.4127 O 0 0 0 0 0 0 -0.0258 2.5284 1.3382 N 0 0 0 0 0 0 -0.8929 1.9458 0.3866 C 0 0 0 0 0 0 -0.9088 2.3560 -0.9651 C 0 0 0 0 0 0 -1.5480 1.5576 -1.9280 C 0 0 0 0 0 0 -2.1921 0.3607 -1.5476 C 0 0 0 0 0 0 -2.2918 0.0340 -0.1810 C 0 0 0 0 0 0 -1.6510 0.8273 0.7873 C 0 0 0 0 0 0 -2.5879 -0.6471 -2.5340 C 0 0 0 0 0 0 -2.1421 -0.6964 -3.8000 C 0 0 0 0 0 0 -2.4407 -1.8451 -4.7612 C 0 0 0 0 0 0 -3.5991 -2.2950 -4.7536 O 0 0 0 0 0 0 2.0700 0.5789 0.8427 N 0 0 0 0 0 0 2.0479 0.2614 -0.4662 C 0 0 0 0 0 0 2.2470 1.0648 -1.3688 O 0 0 0 0 0 0 1.7258 -1.1710 -0.7962 C 0 0 0 0 0 0 2.2770 -2.2212 -0.0254 C 0 0 0 0 0 0 2.0199 -3.5772 -0.3227 C 0 0 0 0 0 0 1.2164 -3.8504 -1.4302 C 0 0 0 0 0 0 0.6959 -2.8057 -2.2253 C 0 0 0 0 0 0 0.9289 -1.4630 -1.9297 C 0 0 0 0 0 0 0.0235 -4.7639 -3.1303 C 0 0 0 0 0 0 0.7531 -5.0484 -2.0023 N 0 0 0 0 0 0 1.0524 -6.3578 -1.3797 C 0 0 0 0 0 0 0.4746 -6.5112 0.0452 C 0 0 0 0 0 0 0.7477 -7.9186 0.5989 C 0 0 0 0 0 0 2.2449 -8.2645 0.5423 C 0 0 0 0 0 0 2.7884 -8.1443 -0.8911 C 0 0 0 0 0 0 2.5447 -6.7419 -1.4703 C 0 0 0 0 0 0 -0.6314 -5.6956 -4.0633 C 0 0 0 0 0 0 -1.8726 -5.5992 -4.7529 C 0 0 0 0 0 0 -1.9784 -6.7273 -5.5158 C 0 0 0 0 0 0 -0.8824 -7.5197 -5.3581 O 0 0 0 0 0 0 -0.0674 -6.8703 -4.4818 C 0 0 0 0 0 0 2.2892 1.7551 5.5283 H 0 0 0 0 0 0 1.8635 3.5357 5.7767 H 0 0 0 0 0 0 2.2873 4.0082 3.4527 H 0 0 0 0 0 0 4.5093 1.7434 1.3244 H 0 0 0 0 0 0 3.8813 3.4572 1.4835 H 0 0 0 0 0 0 -0.0732 2.0788 2.2364 H 0 0 0 0 0 0 -0.3561 3.2260 -1.2930 H 0 0 0 0 0 0 -1.4795 1.8432 -2.9672 H 0 0 0 0 0 0 -2.7970 -0.8729 0.1186 H 0 0 0 0 0 0 -1.6805 0.5160 1.8207 H 0 0 0 0 0 0 -3.2653 -1.4256 -2.2082 H 0 0 0 0 0 0 -1.4981 0.0719 -4.1937 H 0 0 0 0 0 0 1.7876 -0.1342 1.4910 H 0 0 0 0 0 0 2.9346 -1.9876 0.8016 H 0 0 0 0 0 0 2.4508 -4.3634 0.2762 H 0 0 0 0 0 0 0.5193 -0.6652 -2.5413 H 0 0 0 0 0 0 0.5126 -7.0987 -1.9667 H 0 0 0 0 0 0 0.8850 -5.7829 0.7392 H 0 0 0 0 0 0 -0.6022 -6.3348 0.0260 H 0 0 0 0 0 0 0.1826 -8.6532 0.0228 H 0 0 0 0 0 0 0.3850 -7.9926 1.6248 H 0 0 0 0 0 0 2.4032 -9.2785 0.9127 H 0 0 0 0 0 0 2.8035 -7.6048 1.2073 H 0 0 0 0 0 0 2.3064 -8.8898 -1.5256 H 0 0 0 0 0 0 3.8545 -8.3743 -0.9072 H 0 0 0 0 0 0 2.8698 -6.7207 -2.5116 H 0 0 0 0 0 0 3.1773 -6.0306 -0.9445 H 0 0 0 0 0 0 -2.5953 -4.7937 -4.7089 H 0 0 0 0 0 0 -2.7267 -7.0940 -6.2043 H 0 0 0 0 0 0 0.8665 -7.3690 -4.2706 H 0 0 0 0 0 0 -1.3922 -2.4124 -5.1421 O 0 5 0 0 0 0 -0.0130 -3.4171 -3.2524 N 0 3 0 0 0 0 -0.5461 -2.9672 -4.0400 H 0 0 0 0 0 0 1 2 2 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 72 1 0 0 0 20 21 1 0 0 0 20 54 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 55 1 0 0 0 25 26 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 73 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 29 73 2 0 0 0 30 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 41 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 1 0 0 0 41 71 1 0 0 0 73 74 1 0 0 0 M CHG 2 72 -1 73 1 M END > ZINC03948442 > 3_S_6_2_5_4 > 6_R_20_7_3_5 > -59.1666 > 5.21806e-05 > 1 > 3_S_6_2_5_4 > 6_R_20_7_3_5 $$$$ ZINC03948451 3D Structure written by MMmdl. 76 82 0 0 1 0 999 V2000 9.0632 6.2696 -3.8436 C 0 0 0 0 0 0 8.0002 5.9114 -2.9686 C 0 0 0 0 0 0 7.0640 5.2526 -3.7202 C 0 0 0 0 0 0 7.4936 5.1818 -5.0142 O 0 0 0 0 0 0 8.7033 5.8020 -5.0742 C 0 0 0 0 0 0 5.7701 4.6645 -3.3411 C 0 0 0 0 0 0 5.4601 4.6544 -2.0453 N 0 0 0 0 0 0 4.2195 4.0746 -2.0174 C 0 0 0 0 0 0 3.3911 3.8064 -0.9111 C 0 0 0 0 0 0 2.1268 3.2064 -1.0776 C 0 0 0 0 0 0 1.6975 2.8459 -2.3760 C 0 0 0 0 0 0 2.5123 3.1080 -3.4966 C 0 0 0 0 0 0 3.7739 3.7245 -3.3241 C 0 0 0 0 0 0 4.8219 4.1281 -4.1715 N 0 0 0 0 0 0 4.9319 4.0416 -5.6381 C 0 0 2 0 0 0 5.9184 3.6344 -5.8575 H 0 0 0 0 0 0 4.7311 5.4158 -6.3247 C 0 0 0 0 0 0 3.7017 5.1168 -7.4284 C 0 0 1 0 0 0 3.2143 6.0091 -7.8234 H 0 0 0 0 0 0 4.3433 4.2301 -8.5098 C 0 0 0 0 0 0 4.4527 2.8658 -7.8039 C 0 0 0 0 0 0 3.9068 3.1603 -6.3919 C 0 0 2 0 0 0 3.6340 2.2409 -5.8756 H 0 0 0 0 0 0 2.7774 4.1397 -6.7186 C 0 0 0 0 0 0 1.2809 2.9302 0.1292 C 0 0 0 0 0 0 1.7887 2.6858 1.2220 O 0 0 0 0 0 0 -0.0374 3.0612 -0.0610 N 0 0 0 0 0 0 -1.1399 2.9046 0.9005 C 0 0 0 0 0 0 -2.4524 2.8070 0.0684 C 0 0 0 0 0 0 -3.3206 1.7525 0.7501 C 0 0 0 0 0 0 -2.3098 0.7177 1.2209 C 0 0 0 0 0 0 -1.0910 1.5383 1.6558 C 0 0 0 0 0 0 -1.1809 4.0893 1.9114 C 0 0 0 0 0 0 -2.2045 4.7601 2.0322 O 0 0 0 0 0 0 -0.0511 4.3111 2.6042 N 0 0 0 0 0 0 0.2611 5.2971 3.5779 C 0 0 0 0 0 0 -0.6975 6.1174 4.2183 C 0 0 0 0 0 0 -0.2940 7.0608 5.1840 C 0 0 0 0 0 0 1.0672 7.2008 5.5330 C 0 0 0 0 0 0 2.0171 6.3769 4.8964 C 0 0 0 0 0 0 1.6194 5.4324 3.9311 C 0 0 0 0 0 0 1.5314 8.1742 6.5365 C 0 0 0 0 0 0 0.7764 9.0510 7.2245 C 0 0 0 0 0 0 1.3280 10.0459 8.2737 C 0 0 0 0 0 0 2.5510 10.2989 8.2088 O 0 0 0 0 0 0 9.9723 6.8008 -3.6013 H 0 0 0 0 0 0 7.9125 6.1058 -1.9091 H 0 0 0 0 0 0 9.1654 5.8227 -6.0507 H 0 0 0 0 0 0 3.7367 4.0688 0.0785 H 0 0 0 0 0 0 0.7460 2.3521 -2.5205 H 0 0 0 0 0 0 2.1475 2.8225 -4.4664 H 0 0 0 0 0 0 4.3291 6.1534 -5.6278 H 0 0 0 0 0 0 5.6587 5.8217 -6.7295 H 0 0 0 0 0 0 5.3126 4.6118 -8.8335 H 0 0 0 0 0 0 3.7015 4.1584 -9.3891 H 0 0 0 0 0 0 5.4740 2.4829 -7.7901 H 0 0 0 0 0 0 3.8320 2.1245 -8.3091 H 0 0 0 0 0 0 2.0094 3.7182 -7.3697 H 0 0 0 0 0 0 2.2988 4.5870 -5.8466 H 0 0 0 0 0 0 -0.2993 3.3977 -0.9721 H 0 0 0 0 0 0 -2.2408 2.4631 -0.9449 H 0 0 0 0 0 0 -2.9856 3.7522 -0.0460 H 0 0 0 0 0 0 -3.8317 2.1942 1.6078 H 0 0 0 0 0 0 -4.0784 1.3343 0.0869 H 0 0 0 0 0 0 -2.6972 0.0869 2.0219 H 0 0 0 0 0 0 -2.0363 0.0668 0.3892 H 0 0 0 0 0 0 -1.1426 1.6893 2.7362 H 0 0 0 0 0 0 -0.1772 0.9709 1.4804 H 0 0 0 0 0 0 0.7155 3.6986 2.3392 H 0 0 0 0 0 0 -1.7502 6.0430 3.9959 H 0 0 0 0 0 0 -1.0440 7.6748 5.6580 H 0 0 0 0 0 0 3.0620 6.4712 5.1528 H 0 0 0 0 0 0 2.3718 4.8148 3.4627 H 0 0 0 0 0 0 2.5929 8.1866 6.7435 H 0 0 0 0 0 0 -0.2873 9.0989 7.0704 H 0 0 0 0 0 0 0.4929 10.4748 9.0973 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 2 3 2 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 48 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 49 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 14 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 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 31 66 1 0 0 0 32 67 1 0 0 0 32 68 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 41 73 1 0 0 0 42 43 2 0 0 0 42 74 1 0 0 0 43 44 1 0 0 0 43 75 1 0 0 0 44 45 2 0 0 0 44 76 1 0 0 0 M CHG 1 76 -1 M END > ZINC03948451 > 15_R_14_22_17_16 > 18_S_17_24_20_19 > 22_R_15_24_21_23 > 40.4014 > 7.70595e-05 > 1 > 15_R_14_22_17_16 > 18_S_17_24_20_19 > 22_R_15_24_21_23 $$$$ ZINC03949529 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 2.0407 -2.1855 -0.5178 C 0 0 0 0 0 0 0.6854 -1.6967 -0.0371 C 0 0 0 0 0 0 -0.1707 -1.0389 -0.9453 C 0 0 0 0 0 0 -1.4232 -0.5591 -0.5211 C 0 0 0 0 0 0 -1.8279 -0.7411 0.8129 C 0 0 0 0 0 0 -0.9785 -1.4021 1.7184 C 0 0 0 0 0 0 0.2849 -1.8782 1.3109 C 0 0 0 0 0 0 1.1812 -2.4929 2.3078 C 0 0 0 0 0 0 1.1530 -3.9017 2.4007 C 0 0 0 0 0 0 1.9614 -4.5962 3.3196 C 0 0 0 0 0 0 2.8311 -3.8721 4.1537 C 0 0 0 0 0 0 2.8723 -2.4688 4.0772 C 0 0 0 0 0 0 2.0595 -1.7554 3.1646 C 0 0 0 0 0 0 2.1412 -0.2437 3.1956 C 0 0 0 0 0 0 2.6196 0.3474 4.1646 O 0 0 0 0 0 0 1.6955 0.4301 2.1315 N 0 0 0 0 0 0 1.5366 1.8781 2.0240 C 0 0 1 0 0 0 2.4578 2.3776 2.3298 H 0 0 0 0 0 0 1.2233 2.2332 0.5533 C 0 0 0 0 0 0 2.3785 1.9317 -0.4127 C 0 0 0 0 0 0 1.9603 2.2339 -2.1486 S 0 0 0 0 0 0 3.5223 1.7620 -2.9374 C 0 0 0 0 0 0 0.3898 2.3270 2.9479 C 0 0 0 0 0 0 -0.7751 2.3706 2.5593 O 0 0 0 0 0 0 0.7637 2.5184 4.2703 N 0 0 0 0 0 0 -0.3140 2.4995 5.5925 S 0 0 0 0 0 0 0.5243 2.5826 6.7975 O 0 0 0 0 0 0 -1.3716 3.4926 5.3530 O 0 0 0 0 0 0 -0.9961 0.8436 5.5130 C 0 0 0 0 0 0 -2.3108 0.6440 5.0493 C 0 0 0 0 0 0 -2.8371 -0.6625 4.9872 C 0 0 0 0 0 0 -2.0442 -1.7611 5.3798 C 0 0 0 0 0 0 -0.7245 -1.5573 5.8323 C 0 0 0 0 0 0 -0.2006 -0.2509 5.9053 C 0 0 0 0 0 0 1.9137 -6.1118 3.3826 C 0 0 0 0 0 0 2.2240 -6.6005 4.6826 O 0 0 0 0 0 0 2.2232 -7.9646 4.8810 C 0 0 0 0 0 0 2.5183 -8.4402 6.1720 C 0 0 0 0 0 0 2.5272 -9.8245 6.4126 C 0 0 0 0 0 0 2.2387 -10.6914 5.3467 C 0 0 0 0 0 0 1.9542 -10.2582 4.1048 N 0 0 0 0 0 0 1.9473 -8.9298 3.8814 C 0 0 0 0 0 0 2.2274 -1.8926 -1.5514 H 0 0 0 0 0 0 2.8416 -1.7733 0.0965 H 0 0 0 0 0 0 2.0912 -3.2732 -0.4616 H 0 0 0 0 0 0 0.1305 -0.8867 -1.9725 H 0 0 0 0 0 0 -2.0712 -0.0465 -1.2179 H 0 0 0 0 0 0 -2.7853 -0.3655 1.1452 H 0 0 0 0 0 0 -1.2908 -1.5258 2.7442 H 0 0 0 0 0 0 0.4901 -4.4570 1.7522 H 0 0 0 0 0 0 3.4630 -4.3917 4.8604 H 0 0 0 0 0 0 3.5385 -1.9336 4.7398 H 0 0 0 0 0 0 1.2449 -0.1268 1.4158 H 0 0 0 0 0 0 0.9760 3.2937 0.4794 H 0 0 0 0 0 0 0.3296 1.7002 0.2244 H 0 0 0 0 0 0 2.6823 0.8885 -0.3250 H 0 0 0 0 0 0 3.2480 2.5360 -0.1516 H 0 0 0 0 0 0 3.7593 0.7190 -2.7268 H 0 0 0 0 0 0 3.4485 1.8864 -4.0180 H 0 0 0 0 0 0 4.3391 2.3867 -2.5751 H 0 0 0 0 0 0 1.6618 2.1300 4.5626 H 0 0 0 0 0 0 -2.9031 1.4949 4.7427 H 0 0 0 0 0 0 -3.8468 -0.8202 4.6358 H 0 0 0 0 0 0 -2.4473 -2.7629 5.3294 H 0 0 0 0 0 0 -0.1150 -2.4005 6.1262 H 0 0 0 0 0 0 0.8069 -0.0805 6.2576 H 0 0 0 0 0 0 0.9157 -6.4442 3.0915 H 0 0 0 0 0 0 2.6265 -6.4990 2.6528 H 0 0 0 0 0 0 2.7357 -7.7461 6.9705 H 0 0 0 0 0 0 2.7502 -10.2152 7.3940 H 0 0 0 0 0 0 2.2364 -11.7612 5.4950 H 0 0 0 0 0 0 1.7122 -8.6470 2.8666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 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 50 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 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 53 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 42 72 1 0 0 0 M END > ZINC03949529 > 17_S_16_23_19_18 > -71.1024 > 5.70079e-05 > 1 > 17_S_16_23_19_18 $$$$ ZINC03951640 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 3.3671 3.8068 1.8531 C 0 0 0 0 0 0 3.3844 3.0922 0.6397 C 0 0 0 0 0 0 2.1876 2.5696 0.1123 C 0 0 0 0 0 0 0.9691 2.7611 0.7967 C 0 0 0 0 0 0 0.9550 3.4753 2.0132 C 0 0 0 0 0 0 2.1524 3.9978 2.5397 C 0 0 0 0 0 0 -0.3164 2.1912 0.2312 C 0 0 0 0 0 0 -0.5127 0.7225 0.6375 C 0 0 0 0 0 0 -1.8674 0.1014 0.2263 C 0 0 2 0 0 0 -2.6863 0.6944 0.6361 H 0 0 0 0 0 0 -1.9646 -1.3666 0.6765 C 0 0 2 0 0 0 -1.1006 -1.6573 1.2775 H 0 0 0 0 0 0 -1.9191 -2.0853 -0.5885 N 0 0 0 0 0 0 -1.9790 -1.2716 -1.6552 C 0 0 0 0 0 0 -2.0155 -1.6284 -2.8330 O 0 0 0 0 0 0 -2.0235 -0.0008 -1.2208 N 0 0 0 0 0 0 -2.5569 1.1318 -1.9838 C 0 0 0 0 0 0 -3.9160 0.8666 -2.6119 C 0 0 0 0 0 0 -5.0672 0.8341 -1.7979 C 0 0 0 0 0 0 -6.3276 0.5738 -2.3680 C 0 0 0 0 0 0 -6.4397 0.3398 -3.7521 C 0 0 0 0 0 0 -5.2921 0.3650 -4.5733 C 0 0 0 0 0 0 -4.0322 0.6296 -3.9973 C 0 0 0 0 0 0 -5.3948 0.0830 -6.0620 C 0 0 0 0 0 0 -6.6106 0.5214 -6.6364 O 0 0 0 0 0 0 -1.5801 -3.5098 -0.6037 C 0 0 0 0 0 0 -0.2956 -3.8276 -1.3516 C 0 0 0 0 0 0 0.9497 -3.5870 -0.7354 C 0 0 0 0 0 0 2.1444 -3.8643 -1.4264 C 0 0 0 0 0 0 2.0976 -4.3765 -2.7374 C 0 0 0 0 0 0 0.8555 -4.6151 -3.3639 C 0 0 0 0 0 0 -0.3381 -4.3392 -2.6652 C 0 0 0 0 0 0 0.7875 -5.1371 -4.7887 C 0 0 0 0 0 0 1.8778 -5.9667 -5.1403 O 0 0 0 0 0 0 -3.2639 -1.6828 1.4464 C 0 0 0 0 0 0 -3.3005 -1.0653 2.8533 C 0 0 0 0 0 0 -4.5959 -1.3842 3.5722 C 0 0 0 0 0 0 -5.7271 -0.5616 3.3883 C 0 0 0 0 0 0 -6.9338 -0.8608 4.0500 C 0 0 0 0 0 0 -7.0139 -1.9835 4.8965 C 0 0 0 0 0 0 -5.8869 -2.8077 5.0803 C 0 0 0 0 0 0 -4.6796 -2.5094 4.4188 C 0 0 0 0 0 0 4.2854 4.2077 2.2573 H 0 0 0 0 0 0 4.3161 2.9443 0.1132 H 0 0 0 0 0 0 2.2094 2.0200 -0.8179 H 0 0 0 0 0 0 0.0281 3.6248 2.5478 H 0 0 0 0 0 0 2.1393 4.5452 3.4710 H 0 0 0 0 0 0 -0.2852 2.2881 -0.8541 H 0 0 0 0 0 0 -1.1576 2.7948 0.5744 H 0 0 0 0 0 0 0.3082 0.1272 0.2336 H 0 0 0 0 0 0 -0.4227 0.6560 1.7230 H 0 0 0 0 0 0 -2.6439 2.0158 -1.3526 H 0 0 0 0 0 0 -1.8389 1.3840 -2.7654 H 0 0 0 0 0 0 -4.9879 1.0076 -0.7347 H 0 0 0 0 0 0 -7.2101 0.5506 -1.7457 H 0 0 0 0 0 0 -7.4082 0.1373 -4.1865 H 0 0 0 0 0 0 -3.1476 0.6289 -4.6177 H 0 0 0 0 0 0 -4.5681 0.5671 -6.5839 H 0 0 0 0 0 0 -5.2894 -0.9909 -6.2207 H 0 0 0 0 0 0 -6.5949 0.3250 -7.5603 H 0 0 0 0 0 0 -1.4970 -3.8940 0.4134 H 0 0 0 0 0 0 -2.4085 -4.0506 -1.0635 H 0 0 0 0 0 0 0.9930 -3.1897 0.2682 H 0 0 0 0 0 0 3.0986 -3.6831 -0.9539 H 0 0 0 0 0 0 3.0167 -4.5849 -3.2659 H 0 0 0 0 0 0 -1.2919 -4.4989 -3.1474 H 0 0 0 0 0 0 -0.1370 -5.6995 -4.9268 H 0 0 0 0 0 0 0.7499 -4.2858 -5.4695 H 0 0 0 0 0 0 1.7556 -6.2630 -6.0288 H 0 0 0 0 0 0 -4.1271 -1.3417 0.8719 H 0 0 0 0 0 0 -3.3791 -2.7631 1.5446 H 0 0 0 0 0 0 -2.4613 -1.4325 3.4457 H 0 0 0 0 0 0 -3.1862 0.0179 2.8063 H 0 0 0 0 0 0 -5.6749 0.2996 2.7380 H 0 0 0 0 0 0 -7.7990 -0.2296 3.9074 H 0 0 0 0 0 0 -7.9399 -2.2131 5.4036 H 0 0 0 0 0 0 -5.9487 -3.6700 5.7283 H 0 0 0 0 0 0 -3.8208 -3.1490 4.5630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 26 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 52 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 33 68 1 0 0 0 34 69 1 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 35 71 1 0 0 0 36 37 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 74 1 0 0 0 39 40 1 0 0 0 39 75 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 41 42 1 0 0 0 41 77 1 0 0 0 42 78 1 0 0 0 M END > ZINC03951640 > 9_R_16_11_8_10 > 11_R_13_9_35_12 > 38.8394 > 5.008e-05 > 1 > 9_R_16_11_8_10 > 11_R_13_9_35_12 $$$$ ZINC03952408 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.0184 7.6093 10.9806 C 0 0 0 0 0 0 -3.0746 6.6168 10.4880 C 0 0 0 0 0 0 -3.3342 6.8592 9.1174 O 0 0 0 0 0 0 -4.2326 6.0967 8.4766 C 0 0 0 0 0 0 -4.8429 5.1517 8.9815 O 0 0 0 0 0 0 -4.3527 6.5329 7.0054 C 0 0 1 0 0 0 -4.3037 7.6209 6.9420 H 0 0 0 0 0 0 -3.1883 5.9029 6.2152 C 0 0 0 0 0 0 -3.1364 6.3073 4.7535 C 0 0 0 0 0 0 -2.5876 7.5534 4.3849 C 0 0 0 0 0 0 -2.5286 7.9267 3.0287 C 0 0 0 0 0 0 -3.0190 7.0588 2.0327 C 0 0 0 0 0 0 -3.5711 5.8149 2.4008 C 0 0 0 0 0 0 -3.6293 5.4390 3.7561 C 0 0 0 0 0 0 -2.9383 7.4577 0.5675 C 0 0 0 0 0 0 -1.5584 7.2837 -0.0963 C 0 0 2 0 0 0 -0.8112 7.8541 0.4575 H 0 0 0 0 0 0 -1.5474 7.8031 -1.5351 C 0 0 0 0 0 0 -1.6968 6.9524 -2.4444 O 0 0 0 0 0 0 -1.1704 5.8829 -0.1511 N 0 0 0 0 0 0 -0.3578 5.2234 0.6731 C 0 0 0 0 0 0 0.1293 5.7098 1.6974 O 0 0 0 0 0 0 -0.0105 3.8212 0.2355 C 0 0 0 0 0 0 1.1004 3.1628 0.8059 C 0 0 0 0 0 0 1.4143 1.8604 0.3902 C 0 0 0 0 0 0 0.6057 1.2499 -0.5817 C 0 0 0 0 0 0 -0.4842 1.9738 -1.0932 C 0 0 0 0 0 0 -0.7933 3.2177 -0.6928 N 0 0 0 0 0 0 -5.6134 6.0789 6.4313 N 0 0 0 0 0 0 -6.8195 6.5897 6.6811 C 0 0 0 0 0 0 -7.0146 7.5274 7.4568 O 0 0 0 0 0 0 -7.9347 5.9298 5.9104 C 0 0 0 0 0 0 -9.2494 6.4317 5.9963 C 0 0 0 0 0 0 -10.2673 5.8103 5.2568 C 0 0 0 0 0 0 -9.9381 4.7044 4.4568 C 0 0 0 0 0 0 -8.6034 4.2685 4.4305 C 0 0 0 0 0 0 -7.6233 4.8558 5.1410 N 0 0 0 0 0 0 -1.7967 7.4481 12.0354 H 0 0 0 0 0 0 -1.0887 7.5008 10.4217 H 0 0 0 0 0 0 -2.3633 8.6369 10.8636 H 0 0 0 0 0 0 -3.9947 6.7275 11.0640 H 0 0 0 0 0 0 -2.7225 5.5930 10.6238 H 0 0 0 0 0 0 -3.2277 4.8142 6.2833 H 0 0 0 0 0 0 -2.2368 6.1896 6.6665 H 0 0 0 0 0 0 -2.1993 8.2260 5.1350 H 0 0 0 0 0 0 -2.0928 8.8743 2.7460 H 0 0 0 0 0 0 -3.9344 5.1418 1.6377 H 0 0 0 0 0 0 -4.0470 4.4784 4.0184 H 0 0 0 0 0 0 -3.2332 8.5050 0.4863 H 0 0 0 0 0 0 -3.6848 6.9035 -0.0030 H 0 0 0 0 0 0 -1.3838 5.4579 -1.0491 H 0 0 0 0 0 0 1.6984 3.6700 1.5498 H 0 0 0 0 0 0 2.2623 1.3395 0.8093 H 0 0 0 0 0 0 0.8133 0.2513 -0.9330 H 0 0 0 0 0 0 -1.1296 1.5370 -1.8409 H 0 0 0 0 0 0 -5.6236 5.3245 5.7584 H 0 0 0 0 0 0 -9.4610 7.2895 6.6193 H 0 0 0 0 0 0 -11.2821 6.1776 5.3003 H 0 0 0 0 0 0 -10.6898 4.2006 3.8684 H 0 0 0 0 0 0 -8.3156 3.4218 3.8250 H 0 0 0 0 0 0 -1.4108 9.0327 -1.6999 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 29 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 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 18 61 1 0 0 0 20 21 1 0 0 0 20 51 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 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 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03952408 > 6_R_29_4_8_7 > 16_R_20_18_15_17 > -109.231 > 0.000116866 > 1 > 6_R_29_4_8_7 > 16_R_20_18_15_17 $$$$ ZINC03952583 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.1907 7.1705 -0.3037 C 0 0 0 0 0 0 -0.9729 6.7274 1.0150 C 0 0 0 0 0 0 0.3082 6.8298 1.5919 C 0 0 0 0 0 0 1.3711 7.4066 0.8641 C 0 0 0 0 0 0 1.1450 7.8612 -0.4525 C 0 0 0 0 0 0 -0.1309 7.7371 -1.0381 C 0 0 0 0 0 0 2.7514 7.5469 1.4885 C 0 0 0 0 0 0 2.7463 8.3180 2.6780 O 0 0 0 0 0 0 2.8201 7.7184 3.8712 C 0 0 0 0 0 0 2.7716 6.4989 4.0499 O 0 0 0 0 0 0 2.9424 8.6741 4.8416 N 0 0 0 0 0 0 3.3456 8.5234 6.2325 C 0 0 2 0 0 0 4.0681 7.7086 6.2978 H 0 0 0 0 0 0 2.1542 8.2154 7.1646 C 0 0 0 0 0 0 1.4427 7.0454 6.6717 N 0 0 0 0 0 0 0.3282 6.5012 7.1614 C 0 0 0 0 0 0 -0.2527 6.8863 8.1732 O 0 0 0 0 0 0 -0.2628 5.4418 6.2745 C 0 0 0 0 0 0 0.5778 4.5967 5.5122 C 0 0 0 0 0 0 0.0238 3.7096 4.5736 C 0 0 0 0 0 0 -1.3720 3.6621 4.4253 C 0 0 0 0 0 0 -2.2516 4.4324 5.2284 C 0 0 0 0 0 0 -1.6683 5.3128 6.1705 C 0 0 0 0 0 0 -3.5651 4.0772 4.7766 C 0 0 0 0 0 0 -3.5220 3.2652 3.7433 N 0 0 0 0 0 0 -2.2043 3.0286 3.5182 N 0 0 0 0 0 0 -1.7951 2.3107 2.3286 C 0 0 0 0 0 0 -1.3171 3.3445 1.2935 C 0 0 0 0 0 0 -0.4587 2.8004 0.1507 C 0 0 0 0 0 0 0.1475 3.9044 -0.5824 N 0 0 0 0 0 0 1.2128 3.8412 -1.4009 C 0 0 0 0 0 0 1.7741 2.6270 -1.8562 C 0 0 0 0 0 0 2.9060 2.6569 -2.6980 C 0 0 0 0 0 0 3.4558 3.8992 -3.0712 C 0 0 0 0 0 0 2.8610 5.0822 -2.5950 C 0 0 0 0 0 0 4.1116 9.8035 6.5814 C 0 0 0 0 0 0 4.0309 10.7488 5.7584 O 0 0 0 0 0 0 -2.1814 7.1173 -0.7351 H 0 0 0 0 0 0 -1.7944 6.3357 1.6010 H 0 0 0 0 0 0 0.4636 6.5025 2.6124 H 0 0 0 0 0 0 1.9452 8.3365 -1.0035 H 0 0 0 0 0 0 -0.3083 8.1165 -2.0354 H 0 0 0 0 0 0 3.4116 8.0481 0.7807 H 0 0 0 0 0 0 3.1789 6.5556 1.6472 H 0 0 0 0 0 0 3.0957 9.6416 4.5564 H 0 0 0 0 0 0 1.4775 9.0703 7.2082 H 0 0 0 0 0 0 2.5097 8.0402 8.1815 H 0 0 0 0 0 0 1.8012 6.6804 5.8001 H 0 0 0 0 0 0 1.6536 4.6592 5.6140 H 0 0 0 0 0 0 0.6697 3.1020 3.9614 H 0 0 0 0 0 0 -2.2972 5.9469 6.7802 H 0 0 0 0 0 0 -4.5189 4.4350 5.1371 H 0 0 0 0 0 0 -2.6245 1.7112 1.9496 H 0 0 0 0 0 0 -0.9938 1.6256 2.6077 H 0 0 0 0 0 0 -0.7142 4.0841 1.8212 H 0 0 0 0 0 0 -2.1820 3.8830 0.9017 H 0 0 0 0 0 0 -1.0604 2.1881 -0.5225 H 0 0 0 0 0 0 0.3300 2.1659 0.5578 H 0 0 0 0 0 0 -0.1522 4.8259 -0.2824 H 0 0 0 0 0 0 1.3563 1.6716 -1.5724 H 0 0 0 0 0 0 3.3501 1.7368 -3.0519 H 0 0 0 0 0 0 4.3278 3.9446 -3.7127 H 0 0 0 0 0 0 3.2249 6.0764 -2.8298 H 0 0 0 0 0 0 1.7759 5.0055 -1.7909 N 0 3 0 0 0 0 1.3816 5.8921 -1.4569 H 0 0 0 0 0 0 4.7802 9.7958 7.6322 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 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 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 49 1 0 0 0 20 21 1 0 0 0 20 50 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 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 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 28 29 1 0 0 0 28 55 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 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 2 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 64 65 1 0 0 0 M CHG 2 64 1 66 -1 M END > ZINC03952583 > 12_R_11_36_14_13 > -54.682 > 9.42631e-05 > 1 > 12_R_11_36_14_13 $$$$ ZINC03954955 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.5897 8.3852 -5.3564 C 0 0 0 0 0 0 0.2929 8.6836 -4.3014 C 0 0 0 0 0 0 0.9867 7.6440 -3.6524 C 0 0 0 0 0 0 0.8208 6.3003 -4.0373 C 0 0 0 0 0 0 -0.0710 6.0143 -5.1043 C 0 0 0 0 0 0 -0.7726 7.0485 -5.7597 C 0 0 0 0 0 0 -0.2420 4.6746 -5.4988 C 0 0 0 0 0 0 0.4785 3.6779 -4.8210 C 0 0 0 0 0 0 1.3476 4.0445 -3.7710 C 0 0 0 0 0 0 1.4967 5.3362 -3.3916 N 0 0 0 0 0 0 2.1285 2.9817 -3.0340 C 0 0 0 0 0 0 1.9348 1.7828 -3.2538 O 0 0 0 0 0 0 3.0332 3.4438 -2.1723 N 0 0 0 0 0 0 4.0187 2.6927 -1.4107 C 0 0 2 0 0 0 4.2576 1.7666 -1.9353 H 0 0 0 0 0 0 3.5092 2.3676 0.0074 C 0 0 0 0 0 0 2.2961 1.4534 0.0781 C 0 0 0 0 0 0 1.0272 1.9768 0.3953 C 0 0 0 0 0 0 -0.0962 1.1293 0.4350 C 0 0 0 0 0 0 0.0267 -0.2463 0.1549 C 0 0 0 0 0 0 1.3080 -0.7688 -0.1543 C 0 0 0 0 0 0 2.4324 0.0781 -0.1916 C 0 0 0 0 0 0 -1.1284 -0.9958 0.1982 O 0 0 0 0 0 0 -1.0648 -2.3478 -0.2384 C 0 0 0 0 0 0 -2.4434 -2.9849 -0.2709 C 0 0 0 0 0 0 -3.5447 -2.2736 -0.7817 C 0 0 0 0 0 0 -4.8041 -2.8945 -0.8024 C 0 0 0 0 0 0 -4.9131 -4.2104 -0.3137 C 0 0 0 0 0 0 -6.1604 -4.8692 -0.3167 C 0 0 0 0 0 0 -6.2548 -6.1849 0.1746 C 0 0 0 0 0 0 -5.1078 -6.8336 0.6646 C 0 0 0 0 0 0 -3.8684 -6.1716 0.6649 C 0 0 0 0 0 0 -3.7471 -4.8563 0.1800 C 0 0 0 0 0 0 -2.5432 -4.2485 0.1926 N 0 0 0 0 0 0 -5.1993 -8.0988 1.1365 F 0 0 0 0 0 0 5.2956 3.5335 -1.3814 C 0 0 0 0 0 0 5.1600 4.7720 -1.5229 O 0 0 0 0 0 0 -1.1223 9.1820 -5.8570 H 0 0 0 0 0 0 0.4432 9.7066 -3.9884 H 0 0 0 0 0 0 1.6721 7.8587 -2.8460 H 0 0 0 0 0 0 -1.4471 6.8196 -6.5707 H 0 0 0 0 0 0 -0.9086 4.4118 -6.3057 H 0 0 0 0 0 0 0.3856 2.6335 -5.0873 H 0 0 0 0 0 0 3.2220 4.4429 -2.1753 H 0 0 0 0 0 0 3.2983 3.2988 0.5348 H 0 0 0 0 0 0 4.3183 1.8959 0.5672 H 0 0 0 0 0 0 0.9130 3.0330 0.5909 H 0 0 0 0 0 0 -1.0655 1.5427 0.6689 H 0 0 0 0 0 0 1.4615 -1.8127 -0.3766 H 0 0 0 0 0 0 3.4029 -0.3227 -0.4469 H 0 0 0 0 0 0 -0.6485 -2.4026 -1.2455 H 0 0 0 0 0 0 -0.4152 -2.9191 0.4272 H 0 0 0 0 0 0 -3.4103 -1.2609 -1.1390 H 0 0 0 0 0 0 -5.6651 -2.3667 -1.1845 H 0 0 0 0 0 0 -7.0419 -4.3718 -0.6926 H 0 0 0 0 0 0 -7.2029 -6.7037 0.1794 H 0 0 0 0 0 0 -2.9929 -6.6735 1.0422 H 0 0 0 0 0 0 6.3733 2.9315 -1.1969 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 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 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 36 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 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 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 34 2 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03954955 > 14_R_13_36_16_15 > -65.179 > 5.72216e-05 > 1 > 14_R_13_36_16_15 $$$$ ZINC03955024 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.5936 -1.4044 4.9721 C 0 0 0 0 0 0 -9.4095 -0.0205 4.7848 C 0 0 0 0 0 0 -8.3002 0.4492 4.0545 C 0 0 0 0 0 0 -7.3749 -0.4624 3.5018 C 0 0 0 0 0 0 -7.5568 -1.8466 3.7023 C 0 0 0 0 0 0 -8.6657 -2.3169 4.4331 C 0 0 0 0 0 0 -6.1760 0.0429 2.7204 C 0 0 0 0 0 0 -6.5081 1.2083 1.9831 O 0 0 0 0 0 0 -5.5667 1.8352 1.2226 C 0 0 0 0 0 0 -4.1942 1.4247 1.0333 C 0 0 0 0 0 0 -3.3495 0.3757 1.4789 C 0 0 0 0 0 0 -2.0049 0.2604 1.0702 C 0 0 0 0 0 0 -1.4659 1.2194 0.1920 C 0 0 0 0 0 0 -2.2656 2.2802 -0.2731 C 0 0 0 0 0 0 -3.6100 2.3810 0.1430 C 0 0 0 0 0 0 -4.5949 3.3137 -0.1798 N 0 0 0 0 0 0 -5.7829 2.9724 0.4856 C 0 0 0 0 0 0 -7.0379 3.7636 0.3780 C 0 0 0 0 0 0 -7.0590 4.9517 0.0604 O 0 0 0 0 0 0 -8.1381 3.0497 0.6540 N 0 0 0 0 0 0 -9.4985 3.4544 0.6643 C 0 0 0 0 0 0 -10.4177 2.6524 1.3649 C 0 0 0 0 0 0 -11.7719 3.0226 1.3789 C 0 0 0 0 0 0 -12.1565 4.1796 0.6822 C 0 0 0 0 0 0 -11.2914 4.9490 -0.0027 N 0 0 0 0 0 0 -9.9897 4.5958 -0.0121 C 0 0 0 0 0 0 -4.3846 4.4287 -1.1009 C 0 0 0 0 0 0 -4.9855 4.1408 -2.4689 C 0 0 0 0 0 0 -4.5141 3.0540 -3.2370 C 0 0 0 0 0 0 -5.0730 2.7845 -4.5017 C 0 0 0 0 0 0 -6.1038 3.6000 -5.0052 C 0 0 0 0 0 0 -6.5764 4.6851 -4.2436 C 0 0 0 0 0 0 -6.0178 4.9565 -2.9791 C 0 0 0 0 0 0 -6.6411 3.3415 -6.2208 F 0 0 0 0 0 0 -1.1630 -0.8830 1.5696 C 0 0 0 0 0 0 -1.6930 -1.7156 2.3396 O 0 0 0 0 0 0 -10.4411 -1.7664 5.5358 H 0 0 0 0 0 0 -10.1137 0.6815 5.2067 H 0 0 0 0 0 0 -8.1537 1.5114 3.9207 H 0 0 0 0 0 0 -6.8423 -2.5494 3.2961 H 0 0 0 0 0 0 -8.7988 -3.3785 4.5826 H 0 0 0 0 0 0 -5.8491 -0.7436 2.0387 H 0 0 0 0 0 0 -5.3780 0.2570 3.4327 H 0 0 0 0 0 0 -3.6938 -0.3913 2.1512 H 0 0 0 0 0 0 -0.4329 1.1188 -0.1141 H 0 0 0 0 0 0 -1.8309 2.9979 -0.9482 H 0 0 0 0 0 0 -7.9204 2.1186 0.9911 H 0 0 0 0 0 0 -10.0926 1.7649 1.8892 H 0 0 0 0 0 0 -12.5020 2.4313 1.9102 H 0 0 0 0 0 0 -13.1901 4.4929 0.6704 H 0 0 0 0 0 0 -9.3552 5.2392 -0.6009 H 0 0 0 0 0 0 -4.7745 5.3501 -0.6707 H 0 0 0 0 0 0 -3.3177 4.6097 -1.2222 H 0 0 0 0 0 0 -3.7277 2.4181 -2.8544 H 0 0 0 0 0 0 -4.7141 1.9502 -5.0856 H 0 0 0 0 0 0 -7.3702 5.3060 -4.6304 H 0 0 0 0 0 0 -6.3923 5.7858 -2.3958 H 0 0 0 0 0 0 0.0272 -0.9593 1.1951 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 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 44 1 0 0 0 12 13 1 0 0 0 12 35 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 1 0 0 0 16 27 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 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03955024 > -24.7056 > 0.000118468 > 1 $$$$ ZINC03955570 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 0.2711 5.3577 2.8474 C 0 0 0 0 0 0 -1.0347 4.8106 2.3158 C 0 0 0 0 0 0 -1.7599 5.5097 1.3351 C 0 0 0 0 0 0 -2.9622 4.9553 0.8633 C 0 0 0 0 0 0 -3.3871 3.7232 1.3890 C 0 0 0 0 0 0 -2.5923 3.0978 2.3678 C 0 0 0 0 0 0 -1.4407 3.6304 2.8253 N 0 0 0 0 0 0 -3.0122 1.7745 2.9873 C 0 0 0 0 0 0 -3.3577 0.7182 2.0209 N 0 0 0 0 0 0 -4.6662 0.1587 2.1601 C 0 0 0 0 0 0 -5.5946 0.1495 1.0952 C 0 0 0 0 0 0 -6.8721 -0.4129 1.2745 C 0 0 0 0 0 0 -7.2451 -0.9643 2.5178 C 0 0 0 0 0 0 -6.3349 -0.9316 3.6033 C 0 0 0 0 0 0 -5.0525 -0.3763 3.4071 C 0 0 0 0 0 0 -6.6785 -1.5290 4.9676 C 0 0 2 0 0 0 -6.0395 -2.4065 5.0795 H 0 0 0 0 0 0 -8.1413 -1.9936 5.1023 C 0 0 0 0 0 0 -8.6838 -2.6070 3.8093 C 0 0 0 0 0 0 -8.6207 -1.5934 2.6618 C 0 0 0 0 0 0 -6.3925 -0.5858 6.0467 N 0 0 1 0 0 0 -5.4705 -1.0752 7.4064 S 0 0 0 0 0 0 -5.5549 0.0174 8.3848 O 0 0 0 0 0 0 -5.8838 -2.4436 7.7490 O 0 0 0 0 0 0 -3.8078 -1.1073 6.7404 C 0 0 0 0 0 0 -3.2957 -2.2954 6.1829 C 0 0 0 0 0 0 -2.0099 -2.2955 5.6047 C 0 0 0 0 0 0 -1.2419 -1.1129 5.5929 C 0 0 0 0 0 0 -1.7532 0.0705 6.1638 C 0 0 0 0 0 0 -3.0405 0.0749 6.7382 C 0 0 0 0 0 0 -2.5098 0.2954 1.0398 C 0 0 0 0 0 0 -2.8870 -0.3970 0.0928 O 0 0 0 0 0 0 -0.9999 0.5955 1.1166 C 0 0 0 0 0 0 -0.3593 1.0230 -0.2257 C 0 0 1 0 0 0 -0.5629 0.2343 -0.9523 H 0 0 0 0 0 0 -0.9363 2.3251 -0.8106 C 0 0 0 0 0 0 1.1536 1.1291 -0.0821 C 0 0 0 0 0 0 1.7244 2.0814 0.7915 C 0 0 0 0 0 0 3.1230 2.1754 0.9255 C 0 0 0 0 0 0 3.9602 1.3180 0.1865 C 0 0 0 0 0 0 3.3974 0.3670 -0.6861 C 0 0 0 0 0 0 1.9984 0.2725 -0.8200 C 0 0 0 0 0 0 1.0123 5.3997 2.0495 H 0 0 0 0 0 0 0.1268 6.3636 3.2409 H 0 0 0 0 0 0 0.6667 4.7319 3.6480 H 0 0 0 0 0 0 -1.4031 6.4530 0.9480 H 0 0 0 0 0 0 -3.5463 5.4644 0.1106 H 0 0 0 0 0 0 -4.3085 3.2720 1.0493 H 0 0 0 0 0 0 -3.8593 2.0014 3.6350 H 0 0 0 0 0 0 -2.2287 1.4044 3.6491 H 0 0 0 0 0 0 -5.3268 0.5576 0.1306 H 0 0 0 0 0 0 -7.5629 -0.4292 0.4438 H 0 0 0 0 0 0 -4.3409 -0.3828 4.2162 H 0 0 0 0 0 0 -8.2352 -2.6928 5.9346 H 0 0 0 0 0 0 -8.7727 -1.1399 5.3538 H 0 0 0 0 0 0 -8.0930 -3.4875 3.5535 H 0 0 0 0 0 0 -9.7092 -2.9493 3.9512 H 0 0 0 0 0 0 -8.9029 -2.0786 1.7264 H 0 0 0 0 0 0 -9.3432 -0.7938 2.8307 H 0 0 0 0 0 0 -6.1499 0.3500 5.7316 H 0 0 0 0 0 0 -3.8949 -3.1946 6.1952 H 0 0 0 0 0 0 -1.6127 -3.2030 5.1719 H 0 0 0 0 0 0 -0.2542 -1.1161 5.1525 H 0 0 0 0 0 0 -1.1587 0.9737 6.1610 H 0 0 0 0 0 0 -3.4452 0.9765 7.1758 H 0 0 0 0 0 0 -0.5314 -0.3368 1.4325 H 0 0 0 0 0 0 -0.7404 1.3059 1.8927 H 0 0 0 0 0 0 -2.0093 2.2493 -0.9870 H 0 0 0 0 0 0 -0.7667 3.1725 -0.1482 H 0 0 0 0 0 0 -0.4682 2.5586 -1.7672 H 0 0 0 0 0 0 1.0891 2.7428 1.3633 H 0 0 0 0 0 0 3.5532 2.9054 1.5955 H 0 0 0 0 0 0 5.0334 1.3897 0.2882 H 0 0 0 0 0 0 4.0388 -0.2911 -1.2541 H 0 0 0 0 0 0 1.5784 -0.4614 -1.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 8 50 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 36 68 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 40 41 2 0 0 0 40 73 1 0 0 0 41 42 1 0 0 0 41 74 1 0 0 0 42 75 1 0 0 0 M END > ZINC03955570 > 16_S_21_14_18_17 > 34_R_37_33_36_35 > -39.7221 > 0.000110933 > 1 > 16_S_21_14_18_17 > 21_S_22_16_60 > 34_R_37_33_36_35 $$$$ ZINC03960489 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 9.7736 -5.8930 -3.8284 C 0 0 0 0 0 0 9.5149 -4.8063 -2.4044 S 0 0 0 0 0 0 8.6138 -5.9578 -1.3152 C 0 0 0 0 0 0 8.2663 -5.3188 0.0439 C 0 0 2 0 0 0 9.1554 -4.8788 0.4979 H 0 0 0 0 0 0 7.7099 -6.3644 1.0167 C 0 0 0 0 0 0 6.4596 -6.4106 1.1352 O 0 0 0 0 0 0 7.2117 -4.3279 -0.0796 N 0 0 0 0 0 0 7.3153 -3.0016 -0.1482 C 0 0 0 0 0 0 8.3855 -2.3991 -0.2361 O 0 0 0 0 0 0 6.0197 -2.2443 -0.0270 C 0 0 0 0 0 0 6.0246 -0.9165 0.4500 C 0 0 0 0 0 0 4.8250 -0.1840 0.5461 C 0 0 0 0 0 0 3.5920 -0.7559 0.1622 C 0 0 0 0 0 0 3.5921 -2.0834 -0.3201 C 0 0 0 0 0 0 4.7895 -2.8200 -0.4197 C 0 0 0 0 0 0 2.3376 0.0144 0.2586 C 0 0 0 0 0 0 2.2949 1.3754 -0.1070 C 0 0 0 0 0 0 1.0986 2.1096 -0.0145 C 0 0 0 0 0 0 -0.0848 1.4895 0.4464 C 0 0 0 0 0 0 -1.3026 2.2084 0.5456 C 0 0 0 0 0 0 -2.4280 1.5225 1.0395 C 0 0 0 0 0 0 -2.3092 0.1668 1.3795 C 0 0 0 0 0 0 -1.1593 -0.5191 1.2794 N 0 0 0 0 0 0 -0.0624 0.1182 0.8200 C 0 0 0 0 0 0 1.1493 -0.5908 0.7185 C 0 0 0 0 0 0 -1.4266 3.6315 0.1869 C 0 0 0 0 0 0 -1.5098 4.6736 1.0559 C 0 0 0 0 0 0 -1.5697 5.7887 0.3101 N 0 0 0 0 0 0 -1.5374 5.5774 -1.0167 N 0 0 0 0 0 0 -1.4577 4.2379 -1.1195 C 0 0 0 0 0 0 -1.3944 3.6080 -2.4565 C 0 0 0 0 0 0 -1.2477 4.3887 -3.6239 C 0 0 0 0 0 0 -1.1659 3.7493 -4.8707 C 0 0 0 0 0 0 -1.2330 2.3480 -4.9137 C 0 0 0 0 0 0 -1.3801 1.6493 -3.7049 C 0 0 0 0 0 0 -1.4664 2.2610 -2.5113 N 0 0 0 0 0 0 -1.6455 7.0373 1.0056 C 0 0 0 0 0 0 -1.6278 6.5727 2.4906 C 0 0 0 0 0 0 -1.5332 5.0180 2.4930 C 0 0 0 0 0 0 10.3152 -5.3627 -4.6113 H 0 0 0 0 0 0 10.3530 -6.7690 -3.5365 H 0 0 0 0 0 0 8.8165 -6.2250 -4.2307 H 0 0 0 0 0 0 9.2439 -6.8326 -1.1474 H 0 0 0 0 0 0 7.7085 -6.3113 -1.8093 H 0 0 0 0 0 0 6.3420 -4.7577 0.2284 H 0 0 0 0 0 0 6.9593 -0.4615 0.7464 H 0 0 0 0 0 0 4.8569 0.8252 0.9277 H 0 0 0 0 0 0 2.6660 -2.5448 -0.6292 H 0 0 0 0 0 0 4.7559 -3.8309 -0.8013 H 0 0 0 0 0 0 3.1891 1.8584 -0.4765 H 0 0 0 0 0 0 1.1010 3.1471 -0.3096 H 0 0 0 0 0 0 -3.3805 2.0217 1.1336 H 0 0 0 0 0 0 -3.1630 -0.3831 1.7476 H 0 0 0 0 0 0 1.1597 -1.6269 1.0178 H 0 0 0 0 0 0 -1.1912 5.4652 -3.5550 H 0 0 0 0 0 0 -1.0494 4.3242 -5.7776 H 0 0 0 0 0 0 -1.1681 1.8146 -5.8502 H 0 0 0 0 0 0 -1.4343 0.5706 -3.6967 H 0 0 0 0 0 0 -2.5669 7.5536 0.7347 H 0 0 0 0 0 0 -0.7848 7.6547 0.7461 H 0 0 0 0 0 0 -2.5313 6.9022 3.0043 H 0 0 0 0 0 0 -0.7791 7.0092 3.0181 H 0 0 0 0 0 0 -2.3909 4.5599 2.9861 H 0 0 0 0 0 0 -0.6257 4.6686 2.9866 H 0 0 0 0 0 0 8.5243 -7.1178 1.5871 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 66 1 0 0 0 8 9 1 0 0 0 8 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 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 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 27 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 26 1 0 0 0 26 55 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 40 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 38 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 40 64 1 0 0 0 40 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03960489 > 4_S_8_3_6_5 > -44.1172 > 5.84787e-05 > 1 > 4_S_8_3_6_5 $$$$ ZINC03960651 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 12.2893 12.2836 -9.6191 C 0 0 0 0 0 0 11.3128 13.2250 -9.2394 C 0 0 0 0 0 0 10.7023 13.1356 -7.9731 C 0 0 0 0 0 0 11.0675 12.1052 -7.0818 C 0 0 0 0 0 0 12.0436 11.1623 -7.4660 C 0 0 0 0 0 0 12.6538 11.2519 -8.7323 C 0 0 0 0 0 0 10.4073 12.0054 -5.7198 C 0 0 0 0 0 0 9.1539 11.1196 -5.7498 C 0 0 0 0 0 0 8.4737 11.0166 -4.3769 C 0 0 0 0 0 0 7.2247 10.1245 -4.4021 C 0 0 0 0 0 0 6.5480 10.0287 -3.0267 C 0 0 0 0 0 0 5.3018 9.1239 -3.0420 C 0 0 0 0 0 0 4.6515 9.0405 -1.6483 C 0 0 1 0 0 0 3.4713 8.0499 -1.5817 C 0 0 1 0 0 0 3.7491 7.1859 -2.1875 H 0 0 0 0 0 0 3.4465 7.6284 -0.1110 C 0 0 2 0 0 0 2.6270 8.1054 0.4272 H 0 0 0 0 0 0 4.7914 8.2041 0.4181 C 0 0 1 0 0 0 5.5522 8.4939 -0.7584 O 0 0 0 0 0 0 4.5867 9.5884 1.0641 C 0 0 0 0 0 0 3.8149 10.4929 0.0908 C 0 0 0 0 0 0 4.2931 10.3435 -1.2454 O 0 0 0 0 0 0 5.5476 7.2464 1.3614 C 0 0 0 0 0 0 5.3487 7.3742 2.5915 O 0 0 0 0 0 0 3.2758 6.2155 -0.0095 O 0 0 0 0 0 0 2.0837 5.6572 -0.2057 C 0 0 0 0 0 0 1.0852 6.2635 -0.6081 O 0 0 0 0 0 0 2.1241 4.2218 0.1012 C 0 0 0 0 0 0 1.0375 3.4393 -0.0511 C 0 0 0 0 0 0 0.9587 1.9945 0.2270 C 0 0 0 0 0 0 -0.2507 1.3164 -0.0395 C 0 0 0 0 0 0 -0.3709 -0.0654 0.2062 C 0 0 0 0 0 0 0.7219 -0.7862 0.7226 C 0 0 0 0 0 0 1.9328 -0.1215 0.9916 C 0 0 0 0 0 0 2.0514 1.2603 0.7449 C 0 0 0 0 0 0 2.2310 8.5593 -2.0500 O 0 0 0 0 0 0 12.7564 12.3511 -10.5907 H 0 0 0 0 0 0 11.0297 14.0149 -9.9194 H 0 0 0 0 0 0 9.9505 13.8576 -7.6883 H 0 0 0 0 0 0 12.3234 10.3661 -6.7910 H 0 0 0 0 0 0 13.4000 10.5268 -9.0228 H 0 0 0 0 0 0 10.1501 13.0070 -5.3727 H 0 0 0 0 0 0 11.1275 11.6103 -5.0021 H 0 0 0 0 0 0 9.4246 10.1215 -6.0971 H 0 0 0 0 0 0 8.4459 11.5177 -6.4777 H 0 0 0 0 0 0 8.1988 12.0135 -4.0295 H 0 0 0 0 0 0 9.1823 10.6215 -3.6472 H 0 0 0 0 0 0 7.4986 9.1236 -4.7387 H 0 0 0 0 0 0 6.5109 10.5125 -5.1299 H 0 0 0 0 0 0 6.2702 11.0265 -2.6856 H 0 0 0 0 0 0 7.2604 9.6445 -2.2948 H 0 0 0 0 0 0 5.5730 8.1161 -3.3572 H 0 0 0 0 0 0 4.5558 9.5008 -3.7419 H 0 0 0 0 0 0 4.0514 9.5071 2.0107 H 0 0 0 0 0 0 5.5617 10.0199 1.2922 H 0 0 0 0 0 0 2.7488 10.2676 0.1133 H 0 0 0 0 0 0 3.9057 11.5373 0.3881 H 0 0 0 0 0 0 3.0669 3.8310 0.4543 H 0 0 0 0 0 0 0.1259 3.8982 -0.4082 H 0 0 0 0 0 0 -1.0970 1.8578 -0.4365 H 0 0 0 0 0 0 -1.3024 -0.5708 -0.0018 H 0 0 0 0 0 0 0.6327 -1.8457 0.9129 H 0 0 0 0 0 0 2.7754 -0.6684 1.3892 H 0 0 0 0 0 0 2.9925 1.7424 0.9639 H 0 0 0 0 0 0 1.5706 7.9412 -1.7584 H 0 0 0 0 0 0 6.2997 6.3894 0.8451 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 19 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 23 24 2 0 0 0 23 66 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03960651 > 13_S_19_22_14_12 > 14_R_36_13_16_15 > 16_R_25_18_14_17 > 18_S_19_23_16_20 > 16.0515 > 7.05034e-05 > 1 > 13_S_19_22_14_12 > 14_R_36_13_16_15 > 16_R_25_18_14_17 > 18_S_19_23_16_20 $$$$ ZINC03961007 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.4825 -3.9388 -4.7071 C 0 0 0 0 0 0 7.2678 -3.2261 -4.6942 C 0 0 0 0 0 0 6.6309 -2.9410 -3.4705 C 0 0 0 0 0 0 7.2079 -3.3620 -2.2532 C 0 0 0 0 0 0 8.4211 -4.0820 -2.2718 C 0 0 0 0 0 0 9.0586 -4.3678 -3.4955 C 0 0 0 0 0 0 6.5190 -3.0748 -0.9308 C 0 0 0 0 0 0 5.6239 -1.9776 -1.0150 O 0 0 0 0 0 0 4.9636 -1.7070 0.2123 C 0 0 0 0 0 0 3.9655 -0.5606 0.0198 C 0 0 0 0 0 0 2.8098 -1.0595 -0.6406 O 0 0 0 0 0 0 1.7317 -0.2124 -0.7801 C 0 0 0 0 0 0 0.5399 -0.7680 -1.2826 C 0 0 0 0 0 0 -0.6151 0.0232 -1.4396 C 0 0 0 0 0 0 -0.6019 1.3983 -1.1121 C 0 0 0 0 0 0 0.5958 1.9553 -0.6082 C 0 0 0 0 0 0 1.7488 1.1633 -0.4452 C 0 0 0 0 0 0 -1.8586 2.1942 -1.2820 C 0 0 0 0 0 0 -2.9433 1.6635 -1.5357 O 0 0 0 0 0 0 -1.7937 3.7283 -1.2976 C 0 0 0 0 0 0 -2.4658 4.3870 -0.0727 C 0 0 2 0 0 0 -3.4424 3.9255 0.0824 H 0 0 0 0 0 0 -2.6668 5.9051 -0.2850 C 0 0 0 0 0 0 -3.4843 6.5874 0.8335 C 0 0 0 0 0 0 -3.7908 7.9853 0.5139 N 0 0 0 0 0 0 -3.0830 9.0465 0.9789 C 0 0 0 0 0 0 -2.1096 9.0677 1.7300 O 0 0 0 0 0 0 -3.7276 10.2579 0.4123 C 0 0 0 0 0 0 -3.4014 11.6158 0.5641 C 0 0 0 0 0 0 -4.2208 12.5518 -0.1131 C 0 0 0 0 0 0 -5.3187 12.1189 -0.9049 C 0 0 0 0 0 0 -5.6195 10.7410 -1.0357 C 0 0 0 0 0 0 -4.7863 9.8407 -0.3510 C 0 0 0 0 0 0 -4.8259 8.3594 -0.2792 C 0 0 0 0 0 0 -5.6606 7.6547 -0.8474 O 0 0 0 0 0 0 -1.6140 4.1180 1.1695 C 0 0 0 0 0 0 -0.4557 4.5870 1.1669 O 0 0 0 0 0 0 8.9703 -4.1565 -5.6461 H 0 0 0 0 0 0 6.8213 -2.8965 -5.6210 H 0 0 0 0 0 0 5.6973 -2.3955 -3.4648 H 0 0 0 0 0 0 8.8652 -4.4153 -1.3454 H 0 0 0 0 0 0 9.9891 -4.9164 -3.5045 H 0 0 0 0 0 0 7.2766 -2.8723 -0.1719 H 0 0 0 0 0 0 5.9797 -3.9727 -0.6251 H 0 0 0 0 0 0 5.7066 -1.4185 0.9571 H 0 0 0 0 0 0 4.4496 -2.5926 0.5893 H 0 0 0 0 0 0 4.4247 0.2521 -0.5450 H 0 0 0 0 0 0 3.6825 -0.1744 1.0005 H 0 0 0 0 0 0 0.5078 -1.8165 -1.5371 H 0 0 0 0 0 0 -1.5217 -0.4323 -1.8116 H 0 0 0 0 0 0 0.6482 2.9913 -0.3091 H 0 0 0 0 0 0 2.6280 1.6441 -0.0459 H 0 0 0 0 0 0 -0.7670 4.0749 -1.3969 H 0 0 0 0 0 0 -2.3053 4.0537 -2.2012 H 0 0 0 0 0 0 -1.6928 6.3901 -0.3729 H 0 0 0 0 0 0 -3.1705 6.0520 -1.2400 H 0 0 0 0 0 0 -4.4148 6.0406 0.9954 H 0 0 0 0 0 0 -2.9413 6.5314 1.7797 H 0 0 0 0 0 0 -2.5607 11.9207 1.1717 H 0 0 0 0 0 0 -4.0072 13.6074 -0.0260 H 0 0 0 0 0 0 -5.9315 12.8488 -1.4138 H 0 0 0 0 0 0 -6.4489 10.3881 -1.6325 H 0 0 0 0 0 0 -2.1302 3.4387 2.0783 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 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 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 2 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 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03961007 > 21_S_36_20_23_22 > 28.6674 > 9.25311e-05 > 1 > 21_S_36_20_23_22 $$$$ ZINC03961020 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.5661 -1.2945 3.8549 C 0 0 0 0 0 0 -4.7072 -2.3433 4.2385 C 0 0 0 0 0 0 -3.3101 -2.1753 4.1593 C 0 0 0 0 0 0 -2.7676 -0.9557 3.7023 C 0 0 0 0 0 0 -3.6313 0.0885 3.3118 C 0 0 0 0 0 0 -5.0276 -0.0787 3.3901 C 0 0 0 0 0 0 -1.2658 -0.7742 3.5914 C 0 0 0 0 0 0 -0.8681 0.5340 3.9762 O 0 0 0 0 0 0 0.4915 0.7792 3.8173 C 0 0 0 0 0 0 0.8973 0.6870 2.4918 O 0 0 0 0 0 0 0.4168 1.7568 1.6844 C 0 0 0 0 0 0 0.8848 1.5236 0.2360 C 0 0 2 0 0 0 0.5697 0.5177 -0.0416 H 0 0 0 0 0 0 2.4048 1.6074 0.0494 C 0 0 0 0 0 0 2.6297 1.9197 -1.4391 C 0 0 0 0 0 0 1.2394 2.2361 -2.0477 C 0 0 1 0 0 0 0.8950 1.3259 -2.5348 H 0 0 0 0 0 0 0.3006 2.4740 -0.8313 C 0 0 2 0 0 0 -0.7202 2.1729 -1.0620 H 0 0 0 0 0 0 0.2399 3.9373 -0.3470 C 0 0 0 0 0 0 1.2804 4.6264 -0.3936 O 0 0 0 0 0 0 1.2555 3.3216 -3.1545 C 0 0 0 0 0 0 2.3302 3.7085 -3.6242 O 0 0 0 0 0 0 -0.0478 3.7729 -3.7280 C 0 0 0 0 0 0 -1.1927 2.9448 -3.7421 C 0 0 0 0 0 0 -2.3954 3.3981 -4.3193 C 0 0 0 0 0 0 -2.4834 4.6806 -4.9039 C 0 0 0 0 0 0 -1.3309 5.4964 -4.9045 C 0 0 0 0 0 0 -0.1258 5.0461 -4.3311 C 0 0 0 0 0 0 -3.7468 5.1580 -5.4952 C 0 0 0 0 0 0 -4.2037 6.4735 -5.2553 C 0 0 0 0 0 0 -5.4100 6.9344 -5.8185 C 0 0 0 0 0 0 -6.1769 6.0813 -6.6326 C 0 0 0 0 0 0 -5.7361 4.7684 -6.8795 C 0 0 0 0 0 0 -4.5297 4.3119 -6.3127 C 0 0 0 0 0 0 -7.6532 6.6425 -7.3270 Cl 0 0 0 0 0 0 -6.6371 -1.4214 3.9136 H 0 0 0 0 0 0 -5.1193 -3.2770 4.5913 H 0 0 0 0 0 0 -2.6547 -2.9829 4.4496 H 0 0 0 0 0 0 -3.2154 1.0203 2.9512 H 0 0 0 0 0 0 -5.6802 0.7284 3.0902 H 0 0 0 0 0 0 -0.9839 -0.9704 2.5557 H 0 0 0 0 0 0 -0.7566 -1.5117 4.2133 H 0 0 0 0 0 0 1.0632 0.0596 4.4043 H 0 0 0 0 0 0 0.7180 1.7738 4.2073 H 0 0 0 0 0 0 0.7864 2.7097 2.0677 H 0 0 0 0 0 0 -0.6737 1.7925 1.7166 H 0 0 0 0 0 0 2.8008 2.4293 0.6488 H 0 0 0 0 0 0 2.9083 0.6960 0.3711 H 0 0 0 0 0 0 3.3157 2.7646 -1.5223 H 0 0 0 0 0 0 3.0874 1.0773 -1.9563 H 0 0 0 0 0 0 -1.1642 1.9594 -3.3034 H 0 0 0 0 0 0 -3.2633 2.7567 -4.2921 H 0 0 0 0 0 0 -1.3633 6.4811 -5.3457 H 0 0 0 0 0 0 0.7435 5.6891 -4.3310 H 0 0 0 0 0 0 -3.6280 7.1320 -4.6204 H 0 0 0 0 0 0 -5.7474 7.9409 -5.6213 H 0 0 0 0 0 0 -6.3228 4.1116 -7.5040 H 0 0 0 0 0 0 -4.1972 3.3041 -6.5136 H 0 0 0 0 0 0 -0.8623 4.3204 0.0965 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 60 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 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03961020 > 12_R_11_18_14_13 > 16_S_22_18_15_17 > 18_R_20_16_12_19 > 19.3874 > 9.87489e-05 > 1 > 12_R_11_18_14_13 > 16_S_22_18_15_17 > 18_R_20_16_12_19 $$$$ ZINC03961055 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 3.8758 -10.9650 1.1139 C 0 0 0 0 0 0 3.7578 -9.5666 1.7255 C 0 0 0 0 0 0 3.3203 -8.6592 0.7298 O 0 0 0 0 0 0 3.1363 -7.3736 1.0542 C 0 0 0 0 0 0 3.3346 -6.8806 2.1679 O 0 0 0 0 0 0 2.6470 -6.5379 -0.1247 C 0 0 0 0 0 0 2.3758 -5.1809 0.3164 N 0 0 0 0 0 0 1.9412 -4.2150 -0.4911 C 0 0 0 0 0 0 1.7761 -4.3802 -1.6971 O 0 0 0 0 0 0 1.6685 -2.9048 0.1901 C 0 0 0 0 0 0 2.7058 -2.3035 0.9408 C 0 0 0 0 0 0 2.5097 -1.0653 1.5811 C 0 0 0 0 0 0 1.2692 -0.4124 1.4751 C 0 0 0 0 0 0 0.2282 -1.0019 0.7354 C 0 0 0 0 0 0 0.4108 -2.2460 0.0938 C 0 0 0 0 0 0 -0.7838 -2.8310 -0.6540 C 0 0 0 0 0 0 -0.9261 -2.2574 -2.0751 C 0 0 0 0 0 0 -2.1436 -2.8090 -2.8554 C 0 0 2 0 0 0 -2.0848 -3.8984 -2.8650 H 0 0 0 0 0 0 -2.1550 -2.2968 -4.3115 C 0 0 0 0 0 0 -3.1773 -3.0061 -5.2114 C 0 0 0 0 0 0 -2.9222 -4.1536 -5.5871 O 0 0 0 0 0 0 -4.3617 -2.2467 -5.7231 C 0 0 0 0 0 0 -4.8141 -1.0445 -5.1334 C 0 0 0 0 0 0 -5.9410 -0.3725 -5.6451 C 0 0 0 0 0 0 -6.6516 -0.8792 -6.7549 C 0 0 0 0 0 0 -6.2056 -2.0868 -7.3351 C 0 0 0 0 0 0 -5.0812 -2.7642 -6.8236 C 0 0 0 0 0 0 -7.8317 -0.1713 -7.2870 C 0 0 0 0 0 0 -8.9825 -0.8846 -7.6932 C 0 0 0 0 0 0 -10.1097 -0.2106 -8.2033 C 0 0 0 0 0 0 -10.1001 1.1916 -8.3142 C 0 0 0 0 0 0 -8.9635 1.9162 -7.9123 C 0 0 0 0 0 0 -7.8394 1.2374 -7.4021 C 0 0 0 0 0 0 -11.4774 2.0195 -8.9419 Cl 0 0 0 0 0 0 -3.4576 -2.4118 -2.1769 C 0 0 0 0 0 0 -3.6326 -1.1942 -1.9537 O 0 0 0 0 0 0 4.2106 -11.6870 1.8585 H 0 0 0 0 0 0 2.9148 -11.3044 0.7265 H 0 0 0 0 0 0 4.5919 -10.9739 0.2918 H 0 0 0 0 0 0 4.7222 -9.2454 2.1220 H 0 0 0 0 0 0 3.0487 -9.5771 2.5548 H 0 0 0 0 0 0 1.7395 -6.9794 -0.5384 H 0 0 0 0 0 0 3.4023 -6.5303 -0.9108 H 0 0 0 0 0 0 2.4692 -4.9917 1.3040 H 0 0 0 0 0 0 3.6685 -2.7882 1.0134 H 0 0 0 0 0 0 3.3114 -0.6128 2.1454 H 0 0 0 0 0 0 1.1106 0.5405 1.9579 H 0 0 0 0 0 0 -0.7263 -0.4983 0.6560 H 0 0 0 0 0 0 -0.7392 -3.9190 -0.6915 H 0 0 0 0 0 0 -1.6812 -2.6067 -0.0750 H 0 0 0 0 0 0 -0.9958 -1.1700 -2.0202 H 0 0 0 0 0 0 -0.0162 -2.4757 -2.6332 H 0 0 0 0 0 0 -2.3072 -1.2194 -4.3276 H 0 0 0 0 0 0 -1.1747 -2.4660 -4.7530 H 0 0 0 0 0 0 -4.3270 -0.6320 -4.2618 H 0 0 0 0 0 0 -6.2689 0.5312 -5.1532 H 0 0 0 0 0 0 -6.7258 -2.5045 -8.1836 H 0 0 0 0 0 0 -4.7669 -3.6914 -7.2814 H 0 0 0 0 0 0 -9.0067 -1.9606 -7.6003 H 0 0 0 0 0 0 -10.9826 -0.7696 -8.5051 H 0 0 0 0 0 0 -8.9529 2.9927 -7.9949 H 0 0 0 0 0 0 -6.9703 1.8044 -7.1014 H 0 0 0 0 0 0 -4.2677 -3.3251 -1.9242 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 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 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 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 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 M CHG 1 64 -1 M END > ZINC03961055 > 18_R_36_20_17_19 > -31.1135 > 6.79788e-05 > 1 > 18_R_36_20_17_19 $$$$ ZINC03961471 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.5254 -1.1967 0.4146 C 0 0 0 0 0 0 -0.8697 0.3001 0.4283 C 0 0 0 0 0 0 0.3322 1.1641 0.0187 C 0 0 0 0 0 0 -1.4309 0.7304 1.7765 C 0 0 0 0 0 0 -0.6424 0.6396 2.9448 C 0 0 0 0 0 0 -1.1648 1.0414 4.1895 C 0 0 0 0 0 0 -2.4798 1.5450 4.2764 C 0 0 0 0 0 0 -3.2751 1.6243 3.1128 C 0 0 0 0 0 0 -2.7507 1.2225 1.8686 C 0 0 0 0 0 0 -3.0247 1.9658 5.5891 C 0 0 0 0 0 0 -3.5291 3.3433 5.8067 C 0 0 0 0 0 0 -3.3935 4.3761 4.8513 C 0 0 0 0 0 0 -3.8443 5.6812 5.1214 C 0 0 0 0 0 0 -4.4406 5.9497 6.3756 C 0 0 0 0 0 0 -4.5769 4.9275 7.3322 C 0 0 0 0 0 0 -4.1247 3.6149 7.0539 C 0 0 0 0 0 0 -4.2070 2.5485 8.0083 N 0 0 0 0 0 0 -3.5547 1.3637 7.7990 C 0 0 0 0 0 0 -3.4617 0.5237 8.6937 O 0 0 0 0 0 0 -3.0253 1.0992 6.5306 N 0 0 0 0 0 0 -4.9079 2.7688 9.2902 C 0 0 0 0 0 0 -4.0857 3.4203 10.3989 C 0 0 0 0 0 0 -4.6404 3.5051 11.6913 C 0 0 0 0 0 0 -3.9360 4.1541 12.7215 C 0 0 0 0 0 0 -2.6746 4.7248 12.4689 C 0 0 0 0 0 0 -2.0911 4.6412 11.1812 C 0 0 0 0 0 0 -2.8099 3.9836 10.1625 C 0 0 0 0 0 0 -0.8702 5.1702 10.8033 O 0 0 0 0 0 0 0.0844 5.7130 11.7339 C 0 0 0 0 0 0 0.5826 4.6355 12.7267 C 0 0 0 0 0 0 1.2586 6.1240 10.8262 C 0 0 0 0 0 0 -0.4129 7.0016 12.4493 C 0 0 0 0 0 0 -0.7754 7.9629 11.7343 O 0 0 0 0 0 0 -3.6633 6.6219 4.1319 O 0 0 0 0 0 0 -3.9103 7.9828 4.4564 C 0 0 0 0 0 0 -3.5410 8.8222 3.3071 C 0 0 0 0 0 0 -3.2203 9.5106 2.3508 C 0 0 0 0 0 0 0.2581 -1.4372 1.1334 H 0 0 0 0 0 0 -1.3996 -1.7986 0.6650 H 0 0 0 0 0 0 -0.1792 -1.5119 -0.5698 H 0 0 0 0 0 0 -1.6477 0.4573 -0.3202 H 0 0 0 0 0 0 0.6940 0.8909 -0.9726 H 0 0 0 0 0 0 0.0602 2.2199 -0.0093 H 0 0 0 0 0 0 1.1636 1.0559 0.7155 H 0 0 0 0 0 0 0.3676 0.2604 2.8935 H 0 0 0 0 0 0 -0.5567 0.9651 5.0803 H 0 0 0 0 0 0 -4.2884 1.9950 3.1727 H 0 0 0 0 0 0 -3.3699 1.2941 0.9864 H 0 0 0 0 0 0 -2.9155 4.1881 3.9019 H 0 0 0 0 0 0 -4.7869 6.9369 6.6408 H 0 0 0 0 0 0 -4.9986 5.1898 8.2908 H 0 0 0 0 0 0 -5.8081 3.3603 9.1264 H 0 0 0 0 0 0 -5.2975 1.8260 9.6786 H 0 0 0 0 0 0 -5.6154 3.0884 11.8945 H 0 0 0 0 0 0 -4.3651 4.2366 13.7086 H 0 0 0 0 0 0 -2.1848 5.2415 13.2796 H 0 0 0 0 0 0 -2.3588 3.9433 9.1835 H 0 0 0 0 0 0 0.9428 3.7538 12.2000 H 0 0 0 0 0 0 1.3997 5.0259 13.3333 H 0 0 0 0 0 0 -0.1919 4.3156 13.4196 H 0 0 0 0 0 0 0.9340 6.8475 10.0773 H 0 0 0 0 0 0 2.0560 6.5895 11.4057 H 0 0 0 0 0 0 1.6728 5.2657 10.3003 H 0 0 0 0 0 0 -4.9658 8.1510 4.6736 H 0 0 0 0 0 0 -3.3141 8.3004 5.3136 H 0 0 0 0 0 0 -2.9290 10.1086 1.5176 H 0 0 0 0 0 0 -0.4031 7.0153 13.7021 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 20 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 49 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 52 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 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 67 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 37 3 0 0 0 37 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03961471 > 20.7689 > 6.15471e-05 > 1 $$$$ ZINC03962001 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 9.1833 3.4771 -5.2870 C 0 0 0 0 0 0 9.3111 2.4203 -4.3101 N 0 0 0 0 0 0 10.4252 1.7428 -3.8846 C 0 0 0 0 0 0 10.0869 0.8324 -2.9364 C 0 0 0 0 0 0 8.7020 1.1086 -2.7377 C 0 0 0 0 0 0 8.2338 2.0063 -3.6066 N 0 0 0 0 0 0 7.7887 0.5664 -1.6655 C 0 0 0 0 0 0 8.5356 0.0686 -0.4009 C 0 0 1 0 0 0 9.1679 -0.7332 -0.7865 H 0 0 0 0 0 0 9.4721 1.1281 0.2576 C 0 0 0 0 0 0 10.8875 0.5886 0.4670 C 0 0 0 0 0 0 11.0307 -0.5570 0.9433 O 0 0 0 0 0 0 7.6349 -0.5914 0.6025 C 0 0 0 0 0 0 7.8506 -1.7896 1.2363 C 0 0 0 0 0 0 6.8345 -2.1521 2.1250 N 0 0 0 0 0 0 5.8768 -1.2240 2.2221 C 0 0 0 0 0 0 6.1716 0.1679 1.1763 S 0 0 0 0 0 0 4.6962 -1.3160 3.0878 C 0 0 0 0 0 0 4.5247 -2.4460 3.9205 C 0 0 0 0 0 0 3.3984 -2.5566 4.7598 C 0 0 0 0 0 0 2.4297 -1.5365 4.7756 C 0 0 0 0 0 0 2.5890 -0.4067 3.9522 C 0 0 0 0 0 0 3.7156 -0.2958 3.1126 C 0 0 0 0 0 0 1.0499 -1.6704 5.8015 Cl 0 0 0 0 0 0 11.6969 2.0282 -4.2382 O 0 0 0 0 0 0 12.4157 2.6872 -3.1962 C 0 0 0 0 0 0 13.8458 2.1470 -3.0676 C 0 0 0 0 0 0 13.9417 0.6402 -2.8788 C 0 0 0 0 0 0 14.5531 -0.1921 -3.8390 C 0 0 0 0 0 0 14.6667 -1.5743 -3.5859 C 0 0 0 0 0 0 14.1766 -2.1028 -2.3728 C 0 0 0 0 0 0 13.5646 -1.2269 -1.4451 C 0 0 0 0 0 0 13.0676 -1.6775 -0.2819 N 0 0 0 0 0 0 12.9370 -3.0892 0.0277 C 0 0 0 0 0 0 14.1037 -3.8933 -0.5715 C 0 0 0 0 0 0 14.2743 -3.5938 -2.0729 C 0 0 0 0 0 0 9.0087 4.4242 -4.7768 H 0 0 0 0 0 0 10.0966 3.5502 -5.8772 H 0 0 0 0 0 0 8.3448 3.2654 -5.9505 H 0 0 0 0 0 0 10.7442 0.1810 -2.3818 H 0 0 0 0 0 0 7.1991 -0.2509 -2.0812 H 0 0 0 0 0 0 7.0724 1.3373 -1.3798 H 0 0 0 0 0 0 9.5503 2.0234 -0.3585 H 0 0 0 0 0 0 9.0770 1.4645 1.2157 H 0 0 0 0 0 0 8.7017 -2.4436 1.1100 H 0 0 0 0 0 0 5.2631 -3.2352 3.9179 H 0 0 0 0 0 0 3.2780 -3.4238 5.3921 H 0 0 0 0 0 0 1.8451 0.3762 3.9657 H 0 0 0 0 0 0 3.8123 0.5822 2.4922 H 0 0 0 0 0 0 12.4437 3.7541 -3.4182 H 0 0 0 0 0 0 11.9240 2.6023 -2.2250 H 0 0 0 0 0 0 14.4125 2.4331 -3.9536 H 0 0 0 0 0 0 14.3375 2.6327 -2.2236 H 0 0 0 0 0 0 14.9294 0.2262 -4.7622 H 0 0 0 0 0 0 15.1277 -2.2206 -4.3173 H 0 0 0 0 0 0 12.3949 -1.0671 0.2233 H 0 0 0 0 0 0 12.8954 -3.2083 1.1110 H 0 0 0 0 0 0 11.9817 -3.4382 -0.3657 H 0 0 0 0 0 0 15.0194 -3.6173 -0.0454 H 0 0 0 0 0 0 13.9647 -4.9620 -0.4033 H 0 0 0 0 0 0 15.2273 -3.9873 -2.4282 H 0 0 0 0 0 0 13.4897 -4.0994 -2.6374 H 0 0 0 0 0 0 11.8531 1.2365 0.0087 O 0 5 0 0 0 0 13.4776 0.0834 -1.7392 N 0 3 0 0 0 0 12.9622 0.6808 -1.0401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 5 6 2 0 0 0 5 7 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 13 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 63 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 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 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 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 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 64 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 64 65 1 0 0 0 M CHG 2 63 -1 64 1 M END > ZINC03962001 > 8_S_13_10_7_9 > -81.3798 > 8.61159e-05 > 1 > 8_S_13_10_7_9 $$$$ ZINC03962732 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.2296 -0.6574 6.6825 C 0 0 0 0 0 0 2.6868 0.2483 5.5897 C 0 0 0 0 0 0 3.8710 0.8853 5.3292 C 0 0 0 0 0 0 3.6478 1.6066 4.1202 C 0 0 0 0 0 0 2.3621 1.3604 3.7298 C 0 0 0 0 0 0 1.7647 0.5229 4.6256 O 0 0 0 0 0 0 1.6022 1.8377 2.5596 C 0 0 0 0 0 0 2.0987 2.5581 1.6954 O 0 0 0 0 0 0 0.3032 1.3566 2.4974 N 0 0 0 0 0 0 -0.8919 1.7931 1.3632 S 0 0 0 0 0 0 -1.0880 3.2463 1.4560 O 0 0 0 0 0 0 -2.0183 0.8820 1.6092 O 0 0 0 0 0 0 -0.1527 1.3861 -0.2750 C 0 0 0 0 0 0 -1.1809 1.5253 -1.3836 C 0 0 0 0 0 0 -1.8511 0.3875 -1.8829 C 0 0 0 0 0 0 -2.7967 0.5219 -2.9177 C 0 0 0 0 0 0 -3.0762 1.7917 -3.4581 C 0 0 0 0 0 0 -2.4109 2.9287 -2.9610 C 0 0 0 0 0 0 -1.4650 2.7965 -1.9266 C 0 0 0 0 0 0 5.1371 0.8442 6.1458 C 0 0 0 0 0 0 6.2051 1.5083 5.4844 O 0 0 0 0 0 0 7.4318 1.5575 6.1090 C 0 0 0 0 0 0 7.7108 0.9883 7.3753 C 0 0 0 0 0 0 9.0003 1.0904 7.9333 C 0 0 0 0 0 0 10.0403 1.7588 7.2511 C 0 0 0 0 0 0 9.7542 2.3239 5.9895 C 0 0 0 0 0 0 8.4674 2.2234 5.4271 C 0 0 0 0 0 0 11.3885 1.8643 7.8410 C 0 0 0 0 0 0 12.1226 3.0680 7.7624 C 0 0 0 0 0 0 13.4096 3.1742 8.3253 C 0 0 0 0 0 0 13.9963 2.0671 8.9844 C 0 0 0 0 0 0 13.2667 0.8661 9.0632 C 0 0 0 0 0 0 11.9801 0.7649 8.5001 C 0 0 0 0 0 0 15.2464 2.0785 9.5627 O 0 0 0 0 0 0 16.0041 3.2775 9.4951 C 0 0 0 0 0 0 1.1481 -0.6022 6.8101 H 0 0 0 0 0 0 2.4911 -1.6920 6.4604 H 0 0 0 0 0 0 2.6917 -0.3871 7.6320 H 0 0 0 0 0 0 4.3493 2.2374 3.5926 H 0 0 0 0 0 0 -0.0221 0.6565 3.1580 H 0 0 0 0 0 0 0.2343 0.3713 -0.2357 H 0 0 0 0 0 0 0.6805 2.0666 -0.4472 H 0 0 0 0 0 0 -1.6548 -0.5925 -1.4725 H 0 0 0 0 0 0 -3.3121 -0.3496 -3.2943 H 0 0 0 0 0 0 -3.8046 1.8947 -4.2493 H 0 0 0 0 0 0 -2.6297 3.9047 -3.3694 H 0 0 0 0 0 0 -0.9687 3.6786 -1.5459 H 0 0 0 0 0 0 4.9363 1.3170 7.1083 H 0 0 0 0 0 0 5.3956 -0.2006 6.3244 H 0 0 0 0 0 0 6.9552 0.4691 7.9438 H 0 0 0 0 0 0 9.1879 0.6569 8.9047 H 0 0 0 0 0 0 10.5301 2.8335 5.4374 H 0 0 0 0 0 0 8.2715 2.6611 4.4591 H 0 0 0 0 0 0 11.6922 3.9290 7.2725 H 0 0 0 0 0 0 13.9244 4.1184 8.2387 H 0 0 0 0 0 0 13.7024 0.0120 9.5605 H 0 0 0 0 0 0 11.4499 -0.1734 8.5690 H 0 0 0 0 0 0 16.2106 3.5608 8.4622 H 0 0 0 0 0 0 15.4960 4.0992 10.0016 H 0 0 0 0 0 0 16.9619 3.1261 9.9927 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 6 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 39 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 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 41 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 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03962732 > -25.7909 > 0.000117792 > 1 $$$$ ZINC03962863 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.2357 0.8917 4.6791 C 0 0 0 0 0 0 -2.6500 2.1497 4.4369 C 0 0 0 0 0 0 -2.6794 2.7030 3.1418 C 0 0 0 0 0 0 -3.2938 2.0003 2.0844 C 0 0 0 0 0 0 -3.8764 0.7400 2.3295 C 0 0 0 0 0 0 -3.8477 0.1864 3.6244 C 0 0 0 0 0 0 -3.3300 2.5960 0.6855 C 0 0 0 0 0 0 -2.3219 2.0210 -0.3301 C 0 0 1 0 0 0 -2.4303 0.9374 -0.3929 H 0 0 0 0 0 0 -2.5385 2.5910 -1.7362 C 0 0 0 0 0 0 -1.7498 3.4972 -2.1054 O 0 0 0 0 0 0 -0.9525 2.3625 0.0137 N 0 0 0 0 0 0 -0.0668 1.6610 0.7226 C 0 0 0 0 0 0 -0.3417 0.6106 1.3023 O 0 0 0 0 0 0 1.3234 2.1654 0.7453 C 0 0 0 0 0 0 2.4737 1.5451 1.1559 C 0 0 0 0 0 0 3.6329 2.3688 1.0392 C 0 0 0 0 0 0 3.3595 3.6198 0.5424 C 0 0 0 0 0 0 1.6481 3.8027 0.2189 S 0 0 0 0 0 0 4.2784 4.7294 0.2901 C 0 0 0 0 0 0 5.5006 4.8117 0.9916 C 0 0 0 0 0 0 6.4040 5.8669 0.7578 C 0 0 0 0 0 0 6.1027 6.8696 -0.1954 C 0 0 0 0 0 0 4.8864 6.7861 -0.8991 C 0 0 0 0 0 0 3.9852 5.7305 -0.6622 C 0 0 0 0 0 0 6.9241 7.9354 -0.4913 O 0 0 0 0 0 0 8.1577 8.0519 0.2065 C 0 0 0 0 0 0 8.9585 9.2642 -0.2358 C 0 0 0 0 0 0 8.7856 9.8086 -1.5266 C 0 0 0 0 0 0 9.5458 10.9219 -1.9354 C 0 0 0 0 0 0 10.4873 11.4930 -1.0575 C 0 0 0 0 0 0 10.6697 10.9486 0.2285 C 0 0 0 0 0 0 9.9090 9.8352 0.6369 C 0 0 0 0 0 0 -3.2061 0.4633 5.6694 H 0 0 0 0 0 0 -2.1691 2.6881 5.2394 H 0 0 0 0 0 0 -2.2175 3.6609 2.9528 H 0 0 0 0 0 0 -4.3338 0.1946 1.5166 H 0 0 0 0 0 0 -4.2870 -0.7835 3.8021 H 0 0 0 0 0 0 -3.2018 3.6772 0.7459 H 0 0 0 0 0 0 -4.3367 2.4491 0.2910 H 0 0 0 0 0 0 -0.6539 3.1142 -0.6055 H 0 0 0 0 0 0 2.5053 0.5321 1.5291 H 0 0 0 0 0 0 4.6129 2.0113 1.3164 H 0 0 0 0 0 0 5.7493 4.0623 1.7274 H 0 0 0 0 0 0 7.3206 5.8814 1.3258 H 0 0 0 0 0 0 4.6402 7.5401 -1.6321 H 0 0 0 0 0 0 3.0658 5.6946 -1.2286 H 0 0 0 0 0 0 7.9670 8.1311 1.2781 H 0 0 0 0 0 0 8.7709 7.1661 0.0350 H 0 0 0 0 0 0 8.0657 9.3732 -2.2053 H 0 0 0 0 0 0 9.4045 11.3362 -2.9231 H 0 0 0 0 0 0 11.0694 12.3473 -1.3714 H 0 0 0 0 0 0 11.3930 11.3849 0.9020 H 0 0 0 0 0 0 10.0547 9.4208 1.6238 H 0 0 0 0 0 0 -3.4911 2.1379 -2.4029 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 55 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 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 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 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03962863 > 8_S_12_10_7_9 > -8.03618 > 9.99142e-05 > 1 > 8_S_12_10_7_9 $$$$ ZINC03962870 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 12.2315 -11.0126 -5.0913 C 0 0 0 0 0 0 11.5540 -9.9852 -5.7767 C 0 0 0 0 0 0 12.1843 -8.7430 -5.9856 C 0 0 0 0 0 0 13.4939 -8.5236 -5.5097 C 0 0 0 0 0 0 14.1682 -9.5530 -4.8217 C 0 0 0 0 0 0 13.5385 -10.7955 -4.6128 C 0 0 0 0 0 0 14.1765 -7.1829 -5.7319 C 0 0 0 0 0 0 14.2064 -6.2335 -4.5182 C 0 0 1 0 0 0 14.6784 -6.7251 -3.6664 H 0 0 0 0 0 0 14.9899 -4.9487 -4.8108 C 0 0 0 0 0 0 14.3148 -3.9055 -5.0049 O 0 0 0 0 0 0 12.8761 -5.7784 -4.1626 N 0 0 0 0 0 0 12.0788 -6.2223 -3.1941 C 0 0 0 0 0 0 12.2512 -7.2790 -2.5866 O 0 0 0 0 0 0 10.8856 -5.3539 -2.9066 C 0 0 0 0 0 0 9.6940 -5.9324 -2.4242 C 0 0 0 0 0 0 8.5742 -5.1294 -2.1340 C 0 0 0 0 0 0 8.6200 -3.7274 -2.3111 C 0 0 0 0 0 0 9.8219 -3.1521 -2.7832 C 0 0 0 0 0 0 10.9440 -3.9519 -3.0731 C 0 0 0 0 0 0 7.4469 -2.8868 -2.0060 C 0 0 0 0 0 0 7.0810 -1.7796 -2.7895 C 0 0 0 0 0 0 6.0120 -1.0163 -2.5116 N 0 0 0 0 0 0 5.3004 -1.3503 -1.4495 C 0 0 0 0 0 0 5.5361 -2.3676 -0.6278 N 0 0 0 0 0 0 6.6074 -3.1280 -0.9070 C 0 0 0 0 0 0 4.2390 -0.5464 -1.2218 O 0 0 0 0 0 0 3.4143 -0.8113 -0.0904 C 0 0 0 0 0 0 2.2680 0.1774 0.0406 C 0 0 0 0 0 0 1.1794 -0.1266 0.8850 C 0 0 0 0 0 0 0.1146 0.7847 1.0285 C 0 0 0 0 0 0 0.1356 2.0077 0.3306 C 0 0 0 0 0 0 1.2227 2.3193 -0.5087 C 0 0 0 0 0 0 2.2873 1.4079 -0.6518 C 0 0 0 0 0 0 11.7462 -11.9623 -4.9241 H 0 0 0 0 0 0 10.5483 -10.1439 -6.1354 H 0 0 0 0 0 0 11.6594 -7.9508 -6.4990 H 0 0 0 0 0 0 15.1659 -9.3812 -4.4438 H 0 0 0 0 0 0 14.0573 -11.5759 -4.0768 H 0 0 0 0 0 0 13.7142 -6.6737 -6.5783 H 0 0 0 0 0 0 15.2041 -7.3793 -6.0420 H 0 0 0 0 0 0 12.7717 -4.8291 -4.5148 H 0 0 0 0 0 0 9.6447 -7.0028 -2.2812 H 0 0 0 0 0 0 7.6756 -5.6125 -1.7803 H 0 0 0 0 0 0 9.9096 -2.0839 -2.9182 H 0 0 0 0 0 0 11.8552 -3.4795 -3.4185 H 0 0 0 0 0 0 7.6515 -1.5010 -3.6634 H 0 0 0 0 0 0 6.7967 -3.9485 -0.2307 H 0 0 0 0 0 0 4.0075 -0.7642 0.8245 H 0 0 0 0 0 0 2.9965 -1.8169 -0.1658 H 0 0 0 0 0 0 1.1602 -1.0626 1.4245 H 0 0 0 0 0 0 -0.7174 0.5454 1.6745 H 0 0 0 0 0 0 -0.6804 2.7074 0.4397 H 0 0 0 0 0 0 1.2426 3.2576 -1.0439 H 0 0 0 0 0 0 3.1184 1.6571 -1.2965 H 0 0 0 0 0 0 16.2336 -5.0304 -4.8549 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 56 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 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 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 24 25 2 0 0 0 24 27 1 0 0 0 25 26 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 29 34 2 0 0 0 29 30 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 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03962870 > 8_S_12_10_7_9 > -111.313 > 6.54903e-05 > 1 > 8_S_12_10_7_9 $$$$ ZINC03962872 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.3165 -0.9915 4.9290 C 0 0 0 0 0 0 -8.8954 0.2462 4.4044 C 0 0 0 0 0 0 -9.0265 0.5087 3.0268 C 0 0 0 0 0 0 -9.5785 -0.4654 2.1689 C 0 0 0 0 0 0 -9.9965 -1.7042 2.6966 C 0 0 0 0 0 0 -9.8659 -1.9671 4.0742 C 0 0 0 0 0 0 -9.7197 -0.1858 0.6807 C 0 0 0 0 0 0 -8.6549 -0.8286 -0.2297 C 0 0 1 0 0 0 -8.6321 -1.9087 -0.0786 H 0 0 0 0 0 0 -8.9335 -0.5692 -1.7148 C 0 0 0 0 0 0 -8.2118 0.2884 -2.2851 O 0 0 0 0 0 0 -7.3401 -0.2617 0.0015 N 0 0 0 0 0 0 -6.3400 -0.7516 0.7301 C 0 0 0 0 0 0 -6.4595 -1.6728 1.5380 O 0 0 0 0 0 0 -5.0197 -0.0582 0.5407 C 0 0 0 0 0 0 -4.0978 0.0052 1.6057 C 0 0 0 0 0 0 -2.8521 0.6411 1.4375 C 0 0 0 0 0 0 -2.4934 1.2210 0.1992 C 0 0 0 0 0 0 -3.4160 1.1397 -0.8687 C 0 0 0 0 0 0 -4.6623 0.5049 -0.7051 C 0 0 0 0 0 0 -1.1913 1.8929 0.0234 C 0 0 0 0 0 0 -1.0719 3.0817 -0.7247 C 0 0 0 0 0 0 0.1870 3.6900 -0.8665 C 0 0 0 0 0 0 1.2981 3.0928 -0.2543 C 0 0 0 0 0 0 1.2058 1.9552 0.4667 N 0 0 0 0 0 0 -0.0076 1.3791 0.5935 C 0 0 0 0 0 0 2.5301 3.6930 -0.3963 O 0 0 0 0 0 0 3.6532 3.0767 0.2276 C 0 0 0 0 0 0 4.9408 3.8424 -0.0227 C 0 0 0 0 0 0 5.1093 4.5968 -1.2037 C 0 0 0 0 0 0 6.3136 5.2896 -1.4376 C 0 0 0 0 0 0 7.3576 5.2261 -0.4945 C 0 0 0 0 0 0 7.1977 4.4673 0.6812 C 0 0 0 0 0 0 5.9931 3.7747 0.9146 C 0 0 0 0 0 0 -9.2089 -1.1964 5.9834 H 0 0 0 0 0 0 -8.4633 0.9920 5.0542 H 0 0 0 0 0 0 -8.6904 1.4524 2.6226 H 0 0 0 0 0 0 -10.4058 -2.4568 2.0380 H 0 0 0 0 0 0 -10.1791 -2.9215 4.4697 H 0 0 0 0 0 0 -9.7373 0.8915 0.5118 H 0 0 0 0 0 0 -10.7023 -0.5413 0.3666 H 0 0 0 0 0 0 -7.1482 0.3899 -0.7565 H 0 0 0 0 0 0 -4.3570 -0.4353 2.5582 H 0 0 0 0 0 0 -2.1770 0.6847 2.2791 H 0 0 0 0 0 0 -3.1744 1.5545 -1.8362 H 0 0 0 0 0 0 -5.3417 0.4476 -1.5464 H 0 0 0 0 0 0 -1.9405 3.5316 -1.1828 H 0 0 0 0 0 0 0.2994 4.6013 -1.4336 H 0 0 0 0 0 0 -0.0292 0.4674 1.1723 H 0 0 0 0 0 0 3.4854 3.0106 1.3041 H 0 0 0 0 0 0 3.7843 2.0621 -0.1522 H 0 0 0 0 0 0 4.3127 4.6456 -1.9323 H 0 0 0 0 0 0 6.4349 5.8682 -2.3418 H 0 0 0 0 0 0 8.2811 5.7572 -0.6742 H 0 0 0 0 0 0 7.9989 4.4148 1.4039 H 0 0 0 0 0 0 5.8766 3.1910 1.8163 H 0 0 0 0 0 0 -9.8639 -1.2077 -2.2460 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 57 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 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 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 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03962872 > 8_S_12_10_7_9 > -48.9247 > 5.34028e-05 > 1 > 8_S_12_10_7_9 $$$$ ZINC03964598 3D Structure written by MMmdl. 78 81 0 0 1 0 999 V2000 -0.6989 8.5642 0.3645 C 0 0 0 0 0 0 -0.4083 7.1998 0.9515 C 0 0 0 0 0 0 -1.3019 6.6292 1.8835 C 0 0 0 0 0 0 -1.0507 5.3459 2.4088 C 0 0 0 0 0 0 0.0874 4.6297 1.9900 C 0 0 0 0 0 0 0.9866 5.1966 1.0660 C 0 0 0 0 0 0 0.7369 6.4819 0.5440 C 0 0 0 0 0 0 0.4405 3.0178 2.6991 S 0 0 0 0 0 0 -0.2766 2.9043 3.9802 O 0 0 0 0 0 0 1.9008 2.8278 2.6752 O 0 0 0 0 0 0 -0.2591 1.8708 1.6072 N 0 0 2 0 0 0 0.4875 1.5147 0.3794 C 0 0 0 0 0 0 1.1142 0.1034 0.4586 C 0 0 0 0 0 0 1.7506 -0.2758 -0.8861 C 0 0 0 0 0 0 2.1385 -0.0437 1.5939 C 0 0 0 0 0 0 -1.7479 1.8279 1.5448 C 0 0 2 0 0 0 -2.1356 2.2082 2.4888 H 0 0 0 0 0 0 -2.2556 0.3720 1.4210 C 0 0 0 0 0 0 -1.8828 -0.5118 2.6266 C 0 0 0 0 0 0 -2.3685 -1.9578 2.4623 C 0 0 0 0 0 0 -1.9812 -2.8490 3.6500 C 0 0 0 0 0 0 -2.4654 -4.2053 3.4433 N 0 0 0 0 0 0 -2.1989 -5.2400 4.3118 C 0 0 0 0 0 0 -1.5375 -5.1807 5.3458 O 0 0 0 0 0 0 -2.7788 -6.3409 3.8386 O 0 0 0 0 0 0 -2.6568 -7.5485 4.5726 C 0 0 0 0 0 0 -3.3587 -8.7004 3.8370 C 0 0 2 0 0 0 -4.8773 -8.5660 3.7867 C 0 0 0 0 0 0 -5.6269 -7.5334 3.1919 C 0 0 0 0 0 0 -7.0357 -7.6005 3.2593 C 0 0 0 0 0 0 -7.6737 -8.6852 3.9059 C 0 0 0 0 0 0 -6.9116 -9.7198 4.4920 C 0 0 0 0 0 0 -5.5094 -9.6423 4.4201 C 0 0 0 0 0 0 -4.4839 -10.5500 4.9142 C 0 0 0 0 0 0 -3.2319 -10.0233 4.5793 C 0 0 0 0 0 0 -2.0438 -10.6960 4.9210 C 0 0 0 0 0 0 -2.1437 -11.9195 5.6193 C 0 0 0 0 0 0 -3.4099 -12.4509 5.9615 C 0 0 0 0 0 0 -4.5947 -11.7675 5.6089 C 0 0 0 0 0 0 -2.4283 2.7277 0.4874 C 0 0 0 0 0 0 -1.7042 3.4779 -0.2040 O 0 0 0 0 0 0 -1.2053 9.1991 1.0916 H 0 0 0 0 0 0 0.2207 9.0627 0.0584 H 0 0 0 0 0 0 -1.3429 8.4594 -0.5093 H 0 0 0 0 0 0 -2.1949 7.1569 2.1827 H 0 0 0 0 0 0 -1.7365 4.8904 3.1069 H 0 0 0 0 0 0 1.8526 4.6319 0.7576 H 0 0 0 0 0 0 1.4167 6.9013 -0.1820 H 0 0 0 0 0 0 1.2555 2.2655 0.1948 H 0 0 0 0 0 0 -0.1696 1.5582 -0.4887 H 0 0 0 0 0 0 0.3176 -0.6152 0.6442 H 0 0 0 0 0 0 2.5646 0.4031 -1.1420 H 0 0 0 0 0 0 2.1517 -1.2889 -0.8623 H 0 0 0 0 0 0 1.0160 -0.2312 -1.6910 H 0 0 0 0 0 0 1.6769 0.1417 2.5642 H 0 0 0 0 0 0 2.5586 -1.0484 1.6227 H 0 0 0 0 0 0 2.9605 0.6631 1.4796 H 0 0 0 0 0 0 -3.3429 0.3751 1.3304 H 0 0 0 0 0 0 -1.8939 -0.0633 0.4908 H 0 0 0 0 0 0 -0.8021 -0.5043 2.7692 H 0 0 0 0 0 0 -2.3080 -0.0777 3.5322 H 0 0 0 0 0 0 -3.4525 -1.9568 2.3387 H 0 0 0 0 0 0 -1.9497 -2.3700 1.5432 H 0 0 0 0 0 0 -0.8965 -2.8637 3.7735 H 0 0 0 0 0 0 -2.4016 -2.4524 4.5759 H 0 0 0 0 0 0 -3.0294 -4.4241 2.6382 H 0 0 0 0 0 0 -1.5982 -7.7815 4.6961 H 0 0 0 0 0 0 -3.0799 -7.4233 5.5706 H 0 0 0 0 0 0 -2.9660 -8.8141 2.8262 H 0 0 0 0 0 0 -5.1396 -6.7051 2.6984 H 0 0 0 0 0 0 -7.6300 -6.8153 2.8141 H 0 0 0 0 0 0 -8.7523 -8.7225 3.9501 H 0 0 0 0 0 0 -7.3939 -10.5517 4.9830 H 0 0 0 0 0 0 -1.0783 -10.2881 4.6587 H 0 0 0 0 0 0 -1.2458 -12.4534 5.8950 H 0 0 0 0 0 0 -3.4715 -13.3875 6.4962 H 0 0 0 0 0 0 -5.5635 -12.1695 5.8653 H 0 0 0 0 0 0 -3.6721 2.6573 0.3899 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 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 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 62 1 0 0 0 20 63 1 0 0 0 21 22 1 0 0 0 21 64 1 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 66 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 26 67 1 0 0 0 26 68 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 27 69 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 70 1 0 0 0 30 31 1 0 0 0 30 71 1 0 0 0 31 32 2 0 0 0 31 72 1 0 0 0 32 33 1 0 0 0 32 73 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 74 1 0 0 0 37 38 2 0 0 0 37 75 1 0 0 0 38 39 1 0 0 0 38 76 1 0 0 0 39 77 1 0 0 0 40 41 2 0 0 0 40 78 1 0 0 0 M CHG 1 78 -1 M END > ZINC03964598 > 16_R_11_40_18_17 > 27_ANS_26_28_35_69 > -24.2723 > 6.57324e-05 > 1 > 11_R_8_16_12 > 16_R_11_40_18_17 > 27_ANS_26_28_35_69 $$$$ ZINC03964599 3D Structure written by MMmdl. 76 80 0 0 1 0 999 V2000 -2.3339 9.2017 4.6026 C 0 0 0 0 0 0 -3.7358 9.4176 5.1342 C 0 0 0 0 0 0 -4.5019 10.5138 4.6821 C 0 0 0 0 0 0 -5.8211 10.6919 5.1460 C 0 0 0 0 0 0 -6.3724 9.7684 6.0554 C 0 0 0 0 0 0 -5.6006 8.6926 6.5372 C 0 0 0 0 0 0 -4.2819 8.5156 6.0725 C 0 0 0 0 0 0 -8.0753 9.9557 6.5773 S 0 0 0 0 0 0 -8.2811 11.3942 6.8135 O 0 0 0 0 0 0 -8.3263 8.9780 7.6467 O 0 0 0 0 0 0 -8.9777 9.5055 5.1651 N 0 0 2 0 0 0 -9.5428 10.5430 4.2836 C 0 0 0 0 0 0 -10.7716 11.1999 4.8941 C 0 0 0 0 0 0 -12.1510 10.9729 4.3181 C 0 0 0 0 0 0 -11.4810 12.3122 4.1536 C 0 0 0 0 0 0 -9.3145 8.0801 4.8889 C 0 0 2 0 0 0 -8.9873 7.4794 5.7371 H 0 0 0 0 0 0 -8.5881 7.5482 3.6194 C 0 0 0 0 0 0 -7.0573 7.5339 3.7035 C 0 0 0 0 0 0 -6.3731 6.8384 2.5217 C 0 0 0 0 0 0 -4.8455 6.9615 2.6142 C 0 0 0 0 0 0 -4.1973 6.2995 1.4941 N 0 0 0 0 0 0 -2.8423 6.3814 1.2632 C 0 0 0 0 0 0 -2.0195 7.0013 1.9351 O 0 0 0 0 0 0 -2.5608 5.6738 0.1721 O 0 0 0 0 0 0 -1.2136 5.5941 -0.2642 C 0 0 0 0 0 0 -1.1032 4.7150 -1.5194 C 0 0 2 0 0 0 -1.3941 3.2394 -1.2647 C 0 0 0 0 0 0 -2.5931 2.6711 -0.7942 C 0 0 0 0 0 0 -2.6526 1.2705 -0.6256 C 0 0 0 0 0 0 -1.5323 0.4616 -0.9292 C 0 0 0 0 0 0 -0.3372 1.0418 -1.4086 C 0 0 0 0 0 0 -0.2886 2.4376 -1.5717 C 0 0 0 0 0 0 0.7833 3.2986 -2.0507 C 0 0 0 0 0 0 0.3262 4.6208 -2.0341 C 0 0 0 0 0 0 1.1483 5.6809 -2.4596 C 0 0 0 0 0 0 2.4556 5.3795 -2.9006 C 0 0 0 0 0 0 2.9199 4.0427 -2.9139 C 0 0 0 0 0 0 2.0829 2.9876 -2.4882 C 0 0 0 0 0 0 -10.8229 7.7902 4.7505 C 0 0 0 0 0 0 -11.4607 7.5426 5.7949 O 0 0 0 0 0 0 -1.6115 9.7609 5.1968 H 0 0 0 0 0 0 -2.0635 8.1454 4.6328 H 0 0 0 0 0 0 -2.2579 9.5288 3.5651 H 0 0 0 0 0 0 -4.0894 11.2114 3.9679 H 0 0 0 0 0 0 -6.4280 11.5142 4.7974 H 0 0 0 0 0 0 -6.0381 7.9947 7.2365 H 0 0 0 0 0 0 -3.7019 7.6754 6.4260 H 0 0 0 0 0 0 -8.7875 11.3093 4.1171 H 0 0 0 0 0 0 -9.7970 10.1283 3.3081 H 0 0 0 0 0 0 -10.7273 11.3163 5.9751 H 0 0 0 0 0 0 -12.2265 10.3217 3.4490 H 0 0 0 0 0 0 -12.9640 10.8770 5.0345 H 0 0 0 0 0 0 -11.8632 13.1414 4.7445 H 0 0 0 0 0 0 -11.1215 12.5699 3.1598 H 0 0 0 0 0 0 -8.8988 8.1142 2.7414 H 0 0 0 0 0 0 -8.9330 6.5287 3.4377 H 0 0 0 0 0 0 -6.7519 7.0541 4.6329 H 0 0 0 0 0 0 -6.7121 8.5632 3.7334 H 0 0 0 0 0 0 -6.7246 7.2834 1.5897 H 0 0 0 0 0 0 -6.6675 5.7882 2.5002 H 0 0 0 0 0 0 -4.4846 6.5246 3.5470 H 0 0 0 0 0 0 -4.5568 8.0143 2.6267 H 0 0 0 0 0 0 -4.7374 5.7494 0.8456 H 0 0 0 0 0 0 -0.5849 5.1930 0.5325 H 0 0 0 0 0 0 -0.8549 6.6004 -0.4848 H 0 0 0 0 0 0 -1.7506 5.0858 -2.3144 H 0 0 0 0 0 0 -3.4487 3.2888 -0.5630 H 0 0 0 0 0 0 -3.5618 0.8141 -0.2610 H 0 0 0 0 0 0 -1.5926 -0.6085 -0.7950 H 0 0 0 0 0 0 0.5189 0.4282 -1.6461 H 0 0 0 0 0 0 0.7915 6.7006 -2.4491 H 0 0 0 0 0 0 3.1067 6.1763 -3.2303 H 0 0 0 0 0 0 3.9222 3.8265 -3.2537 H 0 0 0 0 0 0 2.4309 1.9654 -2.4992 H 0 0 0 0 0 0 -11.3148 7.8174 3.5979 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 47 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 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 62 1 0 0 0 21 63 1 0 0 0 22 23 1 0 0 0 22 64 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 26 65 1 0 0 0 26 66 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 27 67 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 68 1 0 0 0 30 31 1 0 0 0 30 69 1 0 0 0 31 32 2 0 0 0 31 70 1 0 0 0 32 33 1 0 0 0 32 71 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 72 1 0 0 0 37 38 2 0 0 0 37 73 1 0 0 0 38 39 1 0 0 0 38 74 1 0 0 0 39 75 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 M CHG 1 76 -1 M END > ZINC03964599 > 16_R_11_40_18_17 > 27_ANS_26_28_35_67 > -7.77993 > 6.47417e-05 > 1 > 11_R_8_16_12 > 16_R_11_40_18_17 > 27_ANS_26_28_35_67 $$$$ ZINC03966123 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 11.0906 7.2477 0.1460 C 0 0 0 0 0 0 9.7900 7.3636 0.8056 N 0 0 0 0 0 0 9.7440 8.0863 2.0814 C 0 0 0 0 0 0 8.6496 6.8261 0.1955 C 0 0 0 0 0 0 8.6477 6.2391 -0.8875 O 0 0 0 0 0 0 7.5578 7.0408 0.9771 O 0 0 0 0 0 0 6.2856 6.6352 0.6357 C 0 0 0 0 0 0 5.2253 7.5252 0.9025 C 0 0 0 0 0 0 3.8951 7.1633 0.6183 C 0 0 0 0 0 0 3.6002 5.9043 0.0605 C 0 0 0 0 0 0 4.6596 5.0139 -0.2247 C 0 0 0 0 0 0 5.9899 5.3698 0.0726 C 0 0 0 0 0 0 2.1480 5.5279 -0.2309 C 0 0 1 0 0 0 1.5152 6.1396 0.4157 H 0 0 0 0 0 0 1.7488 5.8206 -1.7009 C 0 0 0 0 0 0 1.7111 7.3122 -2.0629 C 0 0 0 0 0 0 1.3695 8.1324 -1.1813 O 0 0 0 0 0 0 1.8980 4.1309 0.1290 N 0 0 0 0 0 0 0.7198 3.5061 0.2980 C 0 0 0 0 0 0 0.6538 2.1016 0.2899 C 0 0 0 0 0 0 -0.6320 1.5812 0.5158 C 0 0 0 0 0 0 -1.7194 2.3484 0.6873 N 0 0 0 0 0 0 -1.5314 3.6608 0.6514 C 0 0 0 0 0 0 -0.3659 4.2636 0.4805 N 0 0 0 0 0 0 -2.6508 4.4840 0.7981 N 0 0 0 0 0 0 -2.5394 5.9126 0.4864 C 0 0 0 0 0 0 -3.9818 3.9889 1.1707 C 0 0 0 0 0 0 -4.9261 3.9077 -0.0460 C 0 0 0 0 0 0 -6.2950 3.3298 0.3493 C 0 0 0 0 0 0 -6.9322 4.1304 1.4973 C 0 0 0 0 0 0 -5.9911 4.2048 2.7111 C 0 0 0 0 0 0 -4.6267 4.7957 2.3207 C 0 0 0 0 0 0 1.8124 1.2122 0.0753 C 0 0 0 0 0 0 2.6521 1.3641 -1.0531 C 0 0 0 0 0 0 3.7616 0.5195 -1.2469 C 0 0 0 0 0 0 4.0418 -0.4978 -0.3161 C 0 0 0 0 0 0 3.2063 -0.6673 0.8039 C 0 0 0 0 0 0 2.0989 0.1802 0.9966 C 0 0 0 0 0 0 1.3062 -0.0012 2.0797 F 0 0 0 0 0 0 11.1674 7.9827 -0.6560 H 0 0 0 0 0 0 11.9207 7.4040 0.8345 H 0 0 0 0 0 0 11.2195 6.2576 -0.2949 H 0 0 0 0 0 0 9.4204 7.4224 2.8842 H 0 0 0 0 0 0 10.7133 8.4986 2.3609 H 0 0 0 0 0 0 9.0425 8.9203 2.0254 H 0 0 0 0 0 0 5.4264 8.4988 1.3229 H 0 0 0 0 0 0 3.0899 7.8623 0.8032 H 0 0 0 0 0 0 4.4579 4.0583 -0.6828 H 0 0 0 0 0 0 6.7788 4.6659 -0.1454 H 0 0 0 0 0 0 2.4179 5.3076 -2.3905 H 0 0 0 0 0 0 0.7448 5.4471 -1.8965 H 0 0 0 0 0 0 2.7107 3.5421 0.1154 H 0 0 0 0 0 0 -0.8002 0.5145 0.5348 H 0 0 0 0 0 0 -1.9504 6.0650 -0.4202 H 0 0 0 0 0 0 -3.5038 6.3885 0.3202 H 0 0 0 0 0 0 -2.0297 6.4334 1.2973 H 0 0 0 0 0 0 -3.8731 2.9745 1.5551 H 0 0 0 0 0 0 -5.0632 4.8949 -0.4878 H 0 0 0 0 0 0 -4.4755 3.2845 -0.8197 H 0 0 0 0 0 0 -6.1734 2.2889 0.6521 H 0 0 0 0 0 0 -6.9579 3.3243 -0.5163 H 0 0 0 0 0 0 -7.8798 3.6754 1.7875 H 0 0 0 0 0 0 -7.1661 5.1390 1.1534 H 0 0 0 0 0 0 -5.8492 3.2067 3.1277 H 0 0 0 0 0 0 -6.4438 4.8075 3.4989 H 0 0 0 0 0 0 -3.9641 4.7960 3.1870 H 0 0 0 0 0 0 -4.7664 5.8390 2.0394 H 0 0 0 0 0 0 2.4468 2.1378 -1.7817 H 0 0 0 0 0 0 4.3953 0.6553 -2.1121 H 0 0 0 0 0 0 4.8930 -1.1466 -0.4618 H 0 0 0 0 0 0 3.4112 -1.4464 1.5225 H 0 0 0 0 0 0 1.9816 7.6022 -3.2489 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 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 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 72 1 0 0 0 18 19 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 33 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 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 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 32 66 1 0 0 0 32 67 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 2 0 0 0 36 70 1 0 0 0 37 38 1 0 0 0 37 71 1 0 0 0 38 39 1 0 0 0 M CHG 1 72 -1 M END > ZINC03966123 > 13_R_18_10_15_14 > -99.7887 > 8.57919e-05 > 1 > 13_R_18_10_15_14 $$$$ ZINC03967989 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 3.2893 -10.9081 4.9756 C 0 0 0 0 0 0 2.7272 -11.2611 3.7204 O 0 0 0 0 0 0 2.6772 -10.2977 2.7371 C 0 0 0 0 0 0 2.1168 -10.6747 1.5020 C 0 0 0 0 0 0 2.0257 -9.7541 0.4411 C 0 0 0 0 0 0 2.4930 -8.4347 0.5901 C 0 0 0 0 0 0 3.0576 -8.0498 1.8308 C 0 0 0 0 0 0 3.1487 -8.9714 2.8926 C 0 0 0 0 0 0 2.3647 -7.6008 -0.4989 O 0 0 0 0 0 0 2.8350 -6.2659 -0.3813 C 0 0 0 0 0 0 2.5852 -5.5440 -1.7098 C 0 0 0 0 0 0 3.0519 -4.1714 -1.6608 N 0 0 0 0 0 0 2.2535 -3.0723 -1.3651 C 0 0 0 0 0 0 3.0251 -1.9411 -1.3795 C 0 0 0 0 0 0 4.3597 -2.3291 -1.7196 C 0 0 0 0 0 0 4.3567 -3.7459 -1.8868 C 0 0 0 0 0 0 5.5306 -4.4508 -2.2159 C 0 0 0 0 0 0 6.7385 -3.7501 -2.3909 C 0 0 0 0 0 0 6.7651 -2.3510 -2.2343 C 0 0 0 0 0 0 5.5874 -1.6502 -1.9015 C 0 0 0 0 0 0 2.6002 -0.5518 -1.1237 C 0 0 0 0 0 0 1.7813 -0.0182 -0.1733 C 0 0 0 0 0 0 1.4578 1.4057 -0.2873 C 0 0 0 0 0 0 1.8954 2.2099 -1.2017 N 0 0 0 0 0 0 0.5901 1.8684 0.7005 N 0 0 0 0 0 0 0.0556 1.0572 1.6912 C 0 0 0 0 0 0 0.3276 -0.1996 1.8401 N 0 0 0 0 0 0 1.2357 -0.8129 0.9668 C 0 0 0 0 0 0 1.5631 -1.9747 1.1959 O 0 0 0 0 0 0 -1.0444 2.0659 2.6897 S 0 0 0 0 0 0 -0.6211 3.4421 1.6490 C 0 0 0 0 0 0 0.2075 3.1519 0.7101 N 0 0 0 0 0 0 -1.1417 4.8187 1.7981 C 0 0 0 0 0 0 -2.0514 5.1181 2.8318 C 0 0 0 0 0 0 -2.5221 6.4391 2.9386 C 0 0 0 0 0 0 -2.0672 7.3975 2.0151 C 0 0 0 0 0 0 -1.1973 7.1122 1.0265 N 0 0 0 0 0 0 -0.7420 5.8476 0.9183 C 0 0 0 0 0 0 3.2570 -11.7717 5.6397 H 0 0 0 0 0 0 4.3334 -10.6089 4.8748 H 0 0 0 0 0 0 2.7265 -10.1045 5.4525 H 0 0 0 0 0 0 1.7529 -11.6827 1.3682 H 0 0 0 0 0 0 1.5925 -10.0629 -0.4986 H 0 0 0 0 0 0 3.4296 -7.0506 1.9965 H 0 0 0 0 0 0 3.5861 -8.6329 3.8188 H 0 0 0 0 0 0 3.9020 -6.2609 -0.1518 H 0 0 0 0 0 0 2.3094 -5.7481 0.4230 H 0 0 0 0 0 0 1.5213 -5.5499 -1.9488 H 0 0 0 0 0 0 3.0931 -6.0603 -2.5251 H 0 0 0 0 0 0 1.1988 -3.1854 -1.1574 H 0 0 0 0 0 0 5.5035 -5.5229 -2.3348 H 0 0 0 0 0 0 7.6439 -4.2836 -2.6453 H 0 0 0 0 0 0 7.6927 -1.8118 -2.3687 H 0 0 0 0 0 0 5.6148 -0.5778 -1.7791 H 0 0 0 0 0 0 2.9619 0.1095 -1.8991 H 0 0 0 0 0 0 1.5085 3.1310 -1.0409 H 0 0 0 0 0 0 -2.3915 4.3709 3.5335 H 0 0 0 0 0 0 -3.2205 6.7184 3.7139 H 0 0 0 0 0 0 -2.4110 8.4198 2.0720 H 0 0 0 0 0 0 -0.0474 5.6727 0.1095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03967989 > 28.2733 > 7.51502e-05 > 1 $$$$ ZINC03968014 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.9837 -6.2813 -1.5872 C 0 0 0 0 0 0 -4.9827 -7.2158 -2.2387 C 0 0 0 0 0 0 -5.4053 -8.4754 -2.7125 C 0 0 0 0 0 0 -4.4844 -9.3493 -3.3183 C 0 0 0 0 0 0 -3.1382 -8.9643 -3.4512 C 0 0 0 0 0 0 -2.7126 -7.7076 -2.9793 C 0 0 0 0 0 0 -3.6322 -6.8187 -2.3671 C 0 0 0 0 0 0 -3.2919 -5.5734 -1.8811 O 0 0 0 0 0 0 -1.9429 -5.1454 -1.9968 C 0 0 0 0 0 0 -1.8249 -3.7436 -1.3894 C 0 0 0 0 0 0 -0.3996 -3.1866 -1.4668 C 0 0 0 0 0 0 -0.3883 -1.8924 -0.8819 O 0 0 0 0 0 0 0.8081 -1.2113 -0.8259 C 0 0 0 0 0 0 0.7918 0.0552 -0.2100 C 0 0 0 0 0 0 1.9679 0.8223 -0.1048 C 0 0 0 0 0 0 3.1878 0.3282 -0.6059 C 0 0 0 0 0 0 3.2073 -0.9301 -1.2436 C 0 0 0 0 0 0 2.0319 -1.6990 -1.3476 C 0 0 0 0 0 0 4.3970 1.1628 -0.5143 C 0 0 0 0 0 0 5.6074 0.8982 0.0514 C 0 0 0 0 0 0 6.6643 1.8964 -0.1156 C 0 0 0 0 0 0 6.5501 3.0176 -0.7511 N 0 0 0 0 0 0 7.8738 1.5408 0.4785 N 0 0 0 0 0 0 8.0735 0.3443 1.1527 C 0 0 0 0 0 0 7.1647 -0.5599 1.3335 N 0 0 0 0 0 0 5.8718 -0.3424 0.8381 C 0 0 0 0 0 0 5.0046 -1.1760 1.0900 O 0 0 0 0 0 0 9.7818 0.3065 1.7048 S 0 0 0 0 0 0 9.9884 1.9082 0.9644 C 0 0 0 0 0 0 8.9278 2.3633 0.3984 N 0 0 0 0 0 0 11.2411 2.6950 0.9650 C 0 0 0 0 0 0 12.3906 2.1861 1.6015 C 0 0 0 0 0 0 13.5609 2.9658 1.5791 C 0 0 0 0 0 0 13.5329 4.2116 0.9266 C 0 0 0 0 0 0 12.4342 4.6991 0.3178 N 0 0 0 0 0 0 11.3087 3.9567 0.3357 C 0 0 0 0 0 0 -6.0365 -5.3436 -2.1410 H 0 0 0 0 0 0 -6.9823 -6.7168 -1.5563 H 0 0 0 0 0 0 -5.6767 -6.0568 -0.5654 H 0 0 0 0 0 0 -6.4379 -8.7770 -2.6135 H 0 0 0 0 0 0 -4.8109 -10.3135 -3.6803 H 0 0 0 0 0 0 -2.4295 -9.6340 -3.9159 H 0 0 0 0 0 0 -1.6721 -7.4503 -3.1001 H 0 0 0 0 0 0 -1.6442 -5.1194 -3.0460 H 0 0 0 0 0 0 -1.2820 -5.8337 -1.4675 H 0 0 0 0 0 0 -2.1468 -3.7719 -0.3481 H 0 0 0 0 0 0 -2.5069 -3.0668 -1.9049 H 0 0 0 0 0 0 -0.0810 -3.1317 -2.5090 H 0 0 0 0 0 0 0.2848 -3.8479 -0.9326 H 0 0 0 0 0 0 -0.1357 0.4414 0.1860 H 0 0 0 0 0 0 1.9311 1.7923 0.3692 H 0 0 0 0 0 0 4.1314 -1.3133 -1.6506 H 0 0 0 0 0 0 2.0981 -2.6592 -1.8344 H 0 0 0 0 0 0 4.2833 2.0908 -1.0576 H 0 0 0 0 0 0 7.4343 3.5084 -0.7118 H 0 0 0 0 0 0 12.3963 1.2274 2.0988 H 0 0 0 0 0 0 14.4677 2.6194 2.0529 H 0 0 0 0 0 0 14.4160 4.8325 0.8930 H 0 0 0 0 0 0 10.4575 4.3933 -0.1664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 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 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 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 55 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC03968014 > 14.8882 > 7.60814e-05 > 1 $$$$ ZINC03968027 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -8.8629 -15.3236 -5.7525 C 0 0 0 0 0 0 -8.1997 -14.3301 -6.5201 O 0 0 0 0 0 0 -8.1449 -13.0490 -6.0172 C 0 0 0 0 0 0 -7.4844 -12.0836 -6.8002 C 0 0 0 0 0 0 -7.3811 -10.7495 -6.3634 C 0 0 0 0 0 0 -7.9356 -10.3491 -5.1332 C 0 0 0 0 0 0 -8.6012 -11.3163 -4.3411 C 0 0 0 0 0 0 -8.7048 -12.6518 -4.7784 C 0 0 0 0 0 0 -7.7876 -9.0246 -4.7844 O 0 0 0 0 0 0 -8.3359 -8.5868 -3.5500 C 0 0 0 0 0 0 -8.0436 -7.0909 -3.3933 C 0 0 0 0 0 0 -8.5949 -6.5182 -2.0797 C 0 0 0 0 0 0 -8.3076 -5.1019 -1.9535 N 0 0 0 0 0 0 -7.1631 -4.5788 -1.3625 C 0 0 0 0 0 0 -7.2220 -3.2110 -1.4003 C 0 0 0 0 0 0 -8.4388 -2.8475 -2.0599 C 0 0 0 0 0 0 -9.1122 -4.0582 -2.4011 C 0 0 0 0 0 0 -10.3522 -4.0470 -3.0690 C 0 0 0 0 0 0 -10.9498 -2.8193 -3.4102 C 0 0 0 0 0 0 -10.3046 -1.6117 -3.0817 C 0 0 0 0 0 0 -9.0627 -1.6281 -2.4139 C 0 0 0 0 0 0 -6.2284 -2.2425 -0.8976 C 0 0 0 0 0 0 -5.4833 -2.2146 0.2440 C 0 0 0 0 0 0 -4.4774 -1.1564 0.3635 C 0 0 0 0 0 0 -4.2450 -0.2310 -0.5105 N 0 0 0 0 0 0 -3.7328 -1.2153 1.5402 N 0 0 0 0 0 0 -3.9026 -2.1976 2.5053 C 0 0 0 0 0 0 -4.7894 -3.1389 2.4496 N 0 0 0 0 0 0 -5.6692 -3.1885 1.3600 C 0 0 0 0 0 0 -6.5742 -4.0187 1.3861 O 0 0 0 0 0 0 -2.6924 -1.9077 3.7998 S 0 0 0 0 0 0 -2.1372 -0.4963 2.8747 C 0 0 0 0 0 0 -2.7742 -0.3094 1.7740 N 0 0 0 0 0 0 -1.0467 0.4170 3.2807 C 0 0 0 0 0 0 -0.3620 0.1991 4.4929 C 0 0 0 0 0 0 0.6683 1.0906 4.8418 C 0 0 0 0 0 0 0.9682 2.1540 3.9713 C 0 0 0 0 0 0 0.3140 2.3632 2.8121 N 0 0 0 0 0 0 -0.6749 1.5122 2.4715 C 0 0 0 0 0 0 -8.3823 -15.4653 -4.7835 H 0 0 0 0 0 0 -9.9145 -15.0756 -5.6028 H 0 0 0 0 0 0 -8.8213 -16.2749 -6.2828 H 0 0 0 0 0 0 -7.0524 -12.3709 -7.7474 H 0 0 0 0 0 0 -6.8706 -10.0234 -6.9787 H 0 0 0 0 0 0 -9.0430 -11.0605 -3.3908 H 0 0 0 0 0 0 -9.2206 -13.3536 -4.1420 H 0 0 0 0 0 0 -7.8891 -9.1391 -2.7217 H 0 0 0 0 0 0 -9.4138 -8.7559 -3.5344 H 0 0 0 0 0 0 -8.4733 -6.5506 -4.2380 H 0 0 0 0 0 0 -6.9663 -6.9281 -3.4415 H 0 0 0 0 0 0 -8.1619 -7.0388 -1.2245 H 0 0 0 0 0 0 -9.6740 -6.6643 -2.0189 H 0 0 0 0 0 0 -6.3985 -5.2260 -0.9573 H 0 0 0 0 0 0 -10.8393 -4.9757 -3.3214 H 0 0 0 0 0 0 -11.9009 -2.8023 -3.9241 H 0 0 0 0 0 0 -10.7627 -0.6679 -3.3435 H 0 0 0 0 0 0 -8.5726 -0.6990 -2.1647 H 0 0 0 0 0 0 -6.0308 -1.4802 -1.6386 H 0 0 0 0 0 0 -3.4963 0.3594 -0.1719 H 0 0 0 0 0 0 -0.6041 -0.6222 5.1511 H 0 0 0 0 0 0 1.2225 0.9660 5.7606 H 0 0 0 0 0 0 1.7540 2.8546 4.2125 H 0 0 0 0 0 0 -1.1666 1.7248 1.5332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03968027 > 29.4026 > 0.000127371 > 1 $$$$ ZINC03968056 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.4976 7.0026 -2.5883 C 0 0 0 0 0 0 7.5959 5.8587 -2.1215 C 0 0 0 0 0 0 6.2915 6.3781 -1.9156 O 0 0 0 0 0 0 5.2727 5.4972 -1.6151 C 0 0 0 0 0 0 5.4867 4.1339 -1.2926 C 0 0 0 0 0 0 4.4039 3.2758 -1.0091 C 0 0 0 0 0 0 3.0977 3.7974 -1.0112 C 0 0 0 0 0 0 2.8719 5.1510 -1.3201 C 0 0 0 0 0 0 3.9558 6.0108 -1.6264 C 0 0 0 0 0 0 3.8084 7.3458 -1.9417 O 0 0 0 0 0 0 2.5039 7.9079 -1.9399 C 0 0 0 0 0 0 2.5996 9.3915 -2.3113 C 0 0 0 0 0 0 2.7443 9.5114 -3.7205 O 0 0 0 0 0 0 2.8683 10.7724 -4.2608 C 0 0 0 0 0 0 2.8343 11.9732 -3.5078 C 0 0 0 0 0 0 2.9673 13.2207 -4.1492 C 0 0 0 0 0 0 3.1350 13.2846 -5.5452 C 0 0 0 0 0 0 3.1700 12.0975 -6.3000 C 0 0 0 0 0 0 3.0370 10.8513 -5.6577 C 0 0 0 0 0 0 4.6135 1.8634 -0.6477 C 0 0 0 0 0 0 5.2558 0.8667 -1.3185 C 0 0 0 0 0 0 5.4022 -0.4203 -0.6377 C 0 0 0 0 0 0 4.9638 -0.7019 0.5465 N 0 0 0 0 0 0 6.0906 -1.3765 -1.3822 N 0 0 0 0 0 0 6.6110 -1.1344 -2.6458 C 0 0 0 0 0 0 6.4928 -0.0172 -3.2892 N 0 0 0 0 0 0 5.7832 1.0402 -2.7042 C 0 0 0 0 0 0 5.6078 2.0600 -3.3668 O 0 0 0 0 0 0 7.4468 -2.6282 -3.1882 S 0 0 0 0 0 0 6.9702 -3.3760 -1.6486 C 0 0 0 0 0 0 6.2995 -2.5985 -0.8753 N 0 0 0 0 0 0 7.2870 -4.7610 -1.2368 C 0 0 0 0 0 0 8.0196 -5.6007 -2.0993 C 0 0 0 0 0 0 8.2995 -6.9103 -1.6695 C 0 0 0 0 0 0 7.8389 -7.3220 -0.4059 C 0 0 0 0 0 0 7.1383 -6.5199 0.4195 N 0 0 0 0 0 0 6.8664 -5.2631 0.0136 C 0 0 0 0 0 0 8.1258 7.4341 -3.5179 H 0 0 0 0 0 0 8.5351 7.7971 -1.8429 H 0 0 0 0 0 0 9.5153 6.6537 -2.7618 H 0 0 0 0 0 0 7.9877 5.4380 -1.1944 H 0 0 0 0 0 0 7.5803 5.0716 -2.8774 H 0 0 0 0 0 0 6.4817 3.7196 -1.2605 H 0 0 0 0 0 0 2.2600 3.1559 -0.7788 H 0 0 0 0 0 0 1.8532 5.5043 -1.3163 H 0 0 0 0 0 0 1.8435 7.3896 -2.6368 H 0 0 0 0 0 0 2.0799 7.8189 -0.9387 H 0 0 0 0 0 0 1.6810 9.8939 -2.0049 H 0 0 0 0 0 0 3.4332 9.8565 -1.7826 H 0 0 0 0 0 0 2.7084 11.9654 -2.4363 H 0 0 0 0 0 0 2.9414 14.1306 -3.5676 H 0 0 0 0 0 0 3.2379 14.2418 -6.0360 H 0 0 0 0 0 0 3.3001 12.1400 -7.3715 H 0 0 0 0 0 0 3.0664 9.9418 -6.2399 H 0 0 0 0 0 0 4.2510 1.6500 0.3485 H 0 0 0 0 0 0 5.2072 -1.6591 0.7673 H 0 0 0 0 0 0 8.3664 -5.2699 -3.0671 H 0 0 0 0 0 0 8.8576 -7.5920 -2.2945 H 0 0 0 0 0 0 8.0384 -8.3217 -0.0489 H 0 0 0 0 0 0 6.3025 -4.6622 0.7123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 56 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 M END > ZINC03968056 > 24.8356 > 0.000111196 > 1 $$$$ ZINC03968107 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -5.7443 -10.8525 -4.2678 C 0 0 0 0 0 0 -7.0176 -11.2150 -5.0077 C 0 0 0 0 0 0 -7.2718 -12.5619 -5.3385 C 0 0 0 0 0 0 -8.4415 -12.9102 -6.0394 C 0 0 0 0 0 0 -9.3580 -11.9122 -6.4195 C 0 0 0 0 0 0 -9.1126 -10.5626 -6.0931 C 0 0 0 0 0 0 -7.9482 -10.2141 -5.3708 C 0 0 0 0 0 0 -7.7122 -8.9046 -5.0428 O 0 0 0 0 0 0 -8.2449 -8.5357 -3.7809 C 0 0 0 0 0 0 -7.9788 -7.0442 -3.5561 C 0 0 0 0 0 0 -8.5167 -6.5484 -2.2065 C 0 0 0 0 0 0 -8.2643 -5.1320 -2.0207 N 0 0 0 0 0 0 -7.1221 -4.6050 -1.4289 C 0 0 0 0 0 0 -7.2176 -3.2390 -1.4038 C 0 0 0 0 0 0 -8.4570 -2.8797 -2.0224 C 0 0 0 0 0 0 -9.1054 -4.0918 -2.4045 C 0 0 0 0 0 0 -10.3590 -4.0847 -3.0465 C 0 0 0 0 0 0 -10.9957 -2.8597 -3.3201 C 0 0 0 0 0 0 -10.3756 -1.6508 -2.9506 C 0 0 0 0 0 0 -9.1200 -1.6632 -2.3089 C 0 0 0 0 0 0 -6.2396 -2.2670 -0.8776 C 0 0 0 0 0 0 -5.4715 -2.2695 0.2489 C 0 0 0 0 0 0 -4.4924 -1.1899 0.3963 C 0 0 0 0 0 0 -4.3034 -0.2204 -0.4397 N 0 0 0 0 0 0 -3.7224 -1.2799 1.5545 N 0 0 0 0 0 0 -3.8454 -2.3085 2.4776 C 0 0 0 0 0 0 -4.7069 -3.2711 2.3967 N 0 0 0 0 0 0 -5.6074 -3.2971 1.3233 C 0 0 0 0 0 0 -6.4884 -4.1530 1.3295 O 0 0 0 0 0 0 -2.6173 -2.0422 3.7603 S 0 0 0 0 0 0 -2.1200 -0.5761 2.8889 C 0 0 0 0 0 0 -2.7842 -0.3587 1.8101 N 0 0 0 0 0 0 -1.0467 0.3487 3.3144 C 0 0 0 0 0 0 -0.3354 0.0998 4.5050 C 0 0 0 0 0 0 0.6772 1.0035 4.8736 C 0 0 0 0 0 0 0.9340 2.1093 4.0431 C 0 0 0 0 0 0 0.2543 2.3482 2.9045 N 0 0 0 0 0 0 -0.7180 1.4858 2.5453 C 0 0 0 0 0 0 -10.1001 -9.4947 -6.5235 C 0 0 0 0 0 0 -5.9368 -10.7823 -3.1976 H 0 0 0 0 0 0 -4.9694 -11.6018 -4.4296 H 0 0 0 0 0 0 -5.3568 -9.8932 -4.6124 H 0 0 0 0 0 0 -6.5689 -13.3333 -5.0597 H 0 0 0 0 0 0 -8.6318 -13.9429 -6.2930 H 0 0 0 0 0 0 -10.2482 -12.1873 -6.9660 H 0 0 0 0 0 0 -7.7802 -9.1248 -2.9891 H 0 0 0 0 0 0 -9.3172 -8.7344 -3.7478 H 0 0 0 0 0 0 -8.4352 -6.4733 -4.3657 H 0 0 0 0 0 0 -6.9059 -6.8575 -3.6157 H 0 0 0 0 0 0 -8.0522 -7.0964 -1.3855 H 0 0 0 0 0 0 -9.5900 -6.7268 -2.1311 H 0 0 0 0 0 0 -6.3328 -5.2489 -1.0682 H 0 0 0 0 0 0 -10.8267 -5.0143 -3.3298 H 0 0 0 0 0 0 -11.9577 -2.8457 -3.8133 H 0 0 0 0 0 0 -10.8638 -0.7091 -3.1603 H 0 0 0 0 0 0 -8.6493 -0.7330 -2.0277 H 0 0 0 0 0 0 -6.0784 -1.4671 -1.5870 H 0 0 0 0 0 0 -3.5642 0.3752 -0.0893 H 0 0 0 0 0 0 -0.5445 -0.7540 5.1326 H 0 0 0 0 0 0 1.2506 0.8562 5.7772 H 0 0 0 0 0 0 1.7053 2.8203 4.3001 H 0 0 0 0 0 0 -1.2315 1.7234 1.6249 H 0 0 0 0 0 0 -9.5784 -8.5844 -6.8205 H 0 0 0 0 0 0 -10.6960 -9.8292 -7.3726 H 0 0 0 0 0 0 -10.7753 -9.2525 -5.7033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03968107 > 27.2804 > 8.72729e-05 > 1 $$$$ ZINC03968113 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -4.7346 -10.8192 -3.6320 C 0 0 0 0 0 0 -4.2883 -9.4618 -3.1298 C 0 0 0 0 0 0 -5.2115 -8.5965 -2.5106 C 0 0 0 0 0 0 -4.7940 -7.3340 -2.0474 C 0 0 0 0 0 0 -3.4568 -6.9154 -2.1945 C 0 0 0 0 0 0 -2.5332 -7.7897 -2.8203 C 0 0 0 0 0 0 -2.9488 -9.0532 -3.2844 C 0 0 0 0 0 0 -3.1397 -5.6645 -1.7113 O 0 0 0 0 0 0 -1.8006 -5.2101 -1.8439 C 0 0 0 0 0 0 -1.6995 -3.8067 -1.2372 C 0 0 0 0 0 0 -0.2855 -3.2242 -1.3339 C 0 0 0 0 0 0 -0.2888 -1.9303 -0.7483 O 0 0 0 0 0 0 0.8960 -1.2281 -0.7089 C 0 0 0 0 0 0 0.8659 0.0378 -0.0920 C 0 0 0 0 0 0 2.0295 0.8255 -0.0030 C 0 0 0 0 0 0 3.2508 0.3534 -0.5216 C 0 0 0 0 0 0 3.2837 -0.9042 -1.1601 C 0 0 0 0 0 0 2.1208 -1.6939 -1.2480 C 0 0 0 0 0 0 4.4462 1.2094 -0.4466 C 0 0 0 0 0 0 5.6690 0.9663 0.1019 C 0 0 0 0 0 0 6.7053 1.9833 -0.0794 C 0 0 0 0 0 0 6.5623 3.1024 -0.7126 N 0 0 0 0 0 0 7.9292 1.6493 0.4977 N 0 0 0 0 0 0 8.1597 0.4564 1.1685 C 0 0 0 0 0 0 7.2699 -0.4640 1.3615 N 0 0 0 0 0 0 5.9665 -0.2697 0.8842 C 0 0 0 0 0 0 5.1180 -1.1188 1.1476 O 0 0 0 0 0 0 9.8758 0.4491 1.6969 S 0 0 0 0 0 0 10.0434 2.0545 0.9544 C 0 0 0 0 0 0 8.9671 2.4905 0.4033 N 0 0 0 0 0 0 11.2816 2.8636 0.9380 C 0 0 0 0 0 0 12.4484 2.3760 1.5597 C 0 0 0 0 0 0 13.6041 3.1766 1.5213 C 0 0 0 0 0 0 13.5452 4.4210 0.8683 C 0 0 0 0 0 0 12.4301 4.8882 0.2736 N 0 0 0 0 0 0 11.3184 4.1257 0.3069 C 0 0 0 0 0 0 -5.0724 -10.7450 -4.6659 H 0 0 0 0 0 0 -3.9171 -11.5394 -3.5876 H 0 0 0 0 0 0 -5.5562 -11.2067 -3.0287 H 0 0 0 0 0 0 -6.2427 -8.8940 -2.3876 H 0 0 0 0 0 0 -5.5067 -6.6756 -1.5730 H 0 0 0 0 0 0 -1.4990 -7.5158 -2.9576 H 0 0 0 0 0 0 -2.2324 -9.7069 -3.7605 H 0 0 0 0 0 0 -1.5162 -5.1783 -2.8970 H 0 0 0 0 0 0 -1.1198 -5.8865 -1.3245 H 0 0 0 0 0 0 -2.0064 -3.8411 -0.1915 H 0 0 0 0 0 0 -2.4005 -3.1419 -1.7428 H 0 0 0 0 0 0 0.0176 -3.1632 -2.3804 H 0 0 0 0 0 0 0.4179 -3.8735 -0.8098 H 0 0 0 0 0 0 -0.0627 0.4073 0.3171 H 0 0 0 0 0 0 1.9821 1.7946 0.4720 H 0 0 0 0 0 0 4.2086 -1.2708 -1.5803 H 0 0 0 0 0 0 2.1971 -2.6526 -1.7361 H 0 0 0 0 0 0 4.3082 2.1353 -0.9876 H 0 0 0 0 0 0 7.4380 3.6089 -0.6854 H 0 0 0 0 0 0 12.4778 1.4180 2.0576 H 0 0 0 0 0 0 14.5231 2.8469 1.9834 H 0 0 0 0 0 0 14.4165 5.0576 0.8226 H 0 0 0 0 0 0 10.4530 4.5465 -0.1843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 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 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 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 55 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC03968113 > 16.0529 > 9.72434e-05 > 1 $$$$ ZINC03968115 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -4.8386 0.6045 5.5984 C 0 0 0 0 0 0 -4.8536 -0.1863 4.4203 O 0 0 0 0 0 0 -4.7503 -1.5568 4.5459 C 0 0 0 0 0 0 -4.6927 -2.2278 5.7935 C 0 0 0 0 0 0 -4.5797 -3.6299 5.8581 C 0 0 0 0 0 0 -4.5584 -4.3737 4.6622 C 0 0 0 0 0 0 -4.6138 -3.7208 3.4180 C 0 0 0 0 0 0 -4.7066 -2.3086 3.3492 C 0 0 0 0 0 0 -4.7642 -1.6028 2.1653 O 0 0 0 0 0 0 -4.6874 -2.3179 0.9403 C 0 0 0 0 0 0 -4.7232 -1.3213 -0.2229 C 0 0 0 0 0 0 -3.4398 -0.7271 -0.3585 O 0 0 0 0 0 0 -3.2528 0.2316 -1.3319 C 0 0 0 0 0 0 -4.2526 0.6149 -2.2616 C 0 0 0 0 0 0 -3.9860 1.5948 -3.2369 C 0 0 0 0 0 0 -2.7197 2.2029 -3.2983 C 0 0 0 0 0 0 -1.7208 1.8315 -2.3804 C 0 0 0 0 0 0 -1.9830 0.8531 -1.3987 C 0 0 0 0 0 0 -0.8874 0.4753 -0.4157 C 0 0 0 0 0 0 -0.1752 -0.8083 -0.7890 C 0 0 0 0 0 0 1.1407 -1.0214 -0.6343 C 0 0 0 0 0 0 -4.5567 -4.2926 7.1727 C 0 0 0 0 0 0 -3.6297 -5.1274 7.7192 C 0 0 0 0 0 0 -3.9389 -5.7224 9.0197 C 0 0 0 0 0 0 -5.0171 -5.5191 9.7052 N 0 0 0 0 0 0 -2.9474 -6.5770 9.4980 N 0 0 0 0 0 0 -1.7785 -6.8583 8.8045 C 0 0 0 0 0 0 -1.4601 -6.3454 7.6592 N 0 0 0 0 0 0 -2.3282 -5.4272 7.0528 C 0 0 0 0 0 0 -1.9713 -4.8927 6.0054 O 0 0 0 0 0 0 -0.8321 -8.0307 9.7813 S 0 0 0 0 0 0 -2.1313 -7.9718 10.9917 C 0 0 0 0 0 0 -3.1041 -7.1927 10.6770 N 0 0 0 0 0 0 -2.1498 -8.7274 12.2633 C 0 0 0 0 0 0 -1.0707 -9.5702 12.5960 C 0 0 0 0 0 0 -1.1277 -10.2706 13.8143 C 0 0 0 0 0 0 -2.2520 -10.1002 14.6421 C 0 0 0 0 0 0 -3.2844 -9.2946 14.3249 N 0 0 0 0 0 0 -3.2360 -8.6200 13.1583 C 0 0 0 0 0 0 -3.9165 0.4614 6.1634 H 0 0 0 0 0 0 -4.8961 1.6576 5.3236 H 0 0 0 0 0 0 -5.6946 0.3837 6.2373 H 0 0 0 0 0 0 -4.7290 -1.6820 6.7231 H 0 0 0 0 0 0 -4.4918 -5.4514 4.6967 H 0 0 0 0 0 0 -4.5841 -4.3303 2.5291 H 0 0 0 0 0 0 -5.5464 -2.9859 0.8639 H 0 0 0 0 0 0 -3.7801 -2.9216 0.8856 H 0 0 0 0 0 0 -5.4956 -0.5701 -0.0506 H 0 0 0 0 0 0 -4.9671 -1.8568 -1.1415 H 0 0 0 0 0 0 -5.2355 0.1710 -2.2497 H 0 0 0 0 0 0 -4.7553 1.8790 -3.9398 H 0 0 0 0 0 0 -2.5139 2.9538 -4.0474 H 0 0 0 0 0 0 -0.7489 2.3003 -2.4315 H 0 0 0 0 0 0 -1.3342 0.3461 0.5711 H 0 0 0 0 0 0 -0.1689 1.2898 -0.3188 H 0 0 0 0 0 0 -0.7999 -1.5963 -1.1859 H 0 0 0 0 0 0 1.5862 -1.9656 -0.9111 H 0 0 0 0 0 0 1.7899 -0.2588 -0.2296 H 0 0 0 0 0 0 -5.4701 -4.1181 7.7246 H 0 0 0 0 0 0 -4.9682 -6.0577 10.5606 H 0 0 0 0 0 0 -0.2137 -9.6904 11.9497 H 0 0 0 0 0 0 -0.3253 -10.9287 14.1141 H 0 0 0 0 0 0 -2.3239 -10.6249 15.5835 H 0 0 0 0 0 0 -4.0883 -7.9887 12.9525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 60 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 M END > ZINC03968115 > 28.4723 > 0.000108365 > 1 $$$$ ZINC03968138 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 2.5490 4.9509 0.6849 C 0 0 0 0 0 0 1.3437 4.2119 0.8149 O 0 0 0 0 0 0 1.3120 2.9257 0.3210 C 0 0 0 0 0 0 2.4077 2.2866 -0.3086 C 0 0 0 0 0 0 2.2810 0.9673 -0.7825 C 0 0 0 0 0 0 1.0661 0.2719 -0.6356 C 0 0 0 0 0 0 -0.0402 0.8953 -0.0086 C 0 0 0 0 0 0 0.1021 2.2165 0.4608 C 0 0 0 0 0 0 -1.2666 0.2949 0.1793 O 0 0 0 0 0 0 -1.4444 -1.0365 -0.2808 C 0 0 0 0 0 0 -2.8771 -1.4746 0.0404 C 0 0 0 0 0 0 -3.1712 -2.9091 -0.4218 C 0 0 0 0 0 0 -4.5323 -3.2997 -0.1069 N 0 0 0 0 0 0 -4.9260 -3.8897 1.0887 C 0 0 0 0 0 0 -6.2769 -4.1124 1.0572 C 0 0 0 0 0 0 -6.7613 -3.6622 -0.2118 C 0 0 0 0 0 0 -5.6433 -3.1434 -0.9306 C 0 0 0 0 0 0 -5.7867 -2.6044 -2.2240 C 0 0 0 0 0 0 -7.0558 -2.5773 -2.8318 C 0 0 0 0 0 0 -8.1726 -3.0882 -2.1434 C 0 0 0 0 0 0 -8.0247 -3.6234 -0.8471 C 0 0 0 0 0 0 -7.1225 -4.7231 2.1009 C 0 0 0 0 0 0 -7.1458 -4.5683 3.4553 C 0 0 0 0 0 0 -8.0415 -5.4431 4.2158 C 0 0 0 0 0 0 -8.8257 -6.3426 3.7153 N 0 0 0 0 0 0 -7.9878 -5.2454 5.5944 N 0 0 0 0 0 0 -7.1469 -4.3253 6.2037 C 0 0 0 0 0 0 -6.3524 -3.5226 5.5714 N 0 0 0 0 0 0 -6.3285 -3.5438 4.1704 C 0 0 0 0 0 0 -5.6521 -2.6974 3.5917 O 0 0 0 0 0 0 -7.3772 -4.4652 7.9790 S 0 0 0 0 0 0 -8.5840 -5.7286 7.6571 C 0 0 0 0 0 0 -8.7535 -5.9836 6.4087 N 0 0 0 0 0 0 -9.3541 -6.4578 8.6883 C 0 0 0 0 0 0 -9.1721 -6.1488 10.0510 C 0 0 0 0 0 0 -9.9238 -6.8654 10.9994 C 0 0 0 0 0 0 -10.8188 -7.8527 10.5490 C 0 0 0 0 0 0 -10.9937 -8.1488 9.2463 N 0 0 0 0 0 0 -10.2763 -7.4652 8.3317 C 0 0 0 0 0 0 2.8228 5.0859 -0.3623 H 0 0 0 0 0 0 2.4123 5.9409 1.1197 H 0 0 0 0 0 0 3.3712 4.4688 1.2155 H 0 0 0 0 0 0 3.3552 2.7859 -0.4401 H 0 0 0 0 0 0 3.1207 0.4860 -1.2618 H 0 0 0 0 0 0 1.0093 -0.7376 -1.0123 H 0 0 0 0 0 0 -0.7377 2.6976 0.9399 H 0 0 0 0 0 0 -1.2753 -1.0891 -1.3576 H 0 0 0 0 0 0 -0.7351 -1.7036 0.2118 H 0 0 0 0 0 0 -3.0465 -1.3927 1.1150 H 0 0 0 0 0 0 -3.5782 -0.7859 -0.4329 H 0 0 0 0 0 0 -3.0165 -3.0065 -1.4970 H 0 0 0 0 0 0 -2.4875 -3.6115 0.0565 H 0 0 0 0 0 0 -4.2102 -4.0971 1.8711 H 0 0 0 0 0 0 -4.9280 -2.2110 -2.7447 H 0 0 0 0 0 0 -7.1741 -2.1643 -3.8240 H 0 0 0 0 0 0 -9.1483 -3.0670 -2.6091 H 0 0 0 0 0 0 -8.8856 -4.0088 -0.3217 H 0 0 0 0 0 0 -7.7680 -5.4790 1.6754 H 0 0 0 0 0 0 -9.3243 -6.7982 4.4687 H 0 0 0 0 0 0 -8.4810 -5.3873 10.3812 H 0 0 0 0 0 0 -9.8201 -6.6653 12.0558 H 0 0 0 0 0 0 -11.4096 -8.4192 11.2538 H 0 0 0 0 0 0 -10.4541 -7.7414 7.3025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03968138 > 33.9696 > 5.74395e-05 > 1 $$$$ ZINC03968156 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 1.4718 -12.8953 2.4389 C 0 0 0 0 0 0 1.4139 -11.9377 1.3922 O 0 0 0 0 0 0 1.9212 -10.6790 1.6330 C 0 0 0 0 0 0 2.4975 -10.2735 2.8613 C 0 0 0 0 0 0 2.9901 -8.9639 3.0140 C 0 0 0 0 0 0 2.9149 -8.0465 1.9493 C 0 0 0 0 0 0 2.3420 -8.4346 0.7136 C 0 0 0 0 0 0 1.8528 -9.7492 0.5761 C 0 0 0 0 0 0 2.2257 -7.6072 -0.3824 O 0 0 0 0 0 0 2.7188 -6.2796 -0.2776 C 0 0 0 0 0 0 2.4797 -5.5665 -1.6129 C 0 0 0 0 0 0 2.9699 -4.2017 -1.5783 N 0 0 0 0 0 0 2.1904 -3.0858 -1.2956 C 0 0 0 0 0 0 2.9814 -1.9682 -1.3222 C 0 0 0 0 0 0 4.3094 -2.3830 -1.6566 C 0 0 0 0 0 0 4.2820 -3.8013 -1.8080 C 0 0 0 0 0 0 5.4438 -4.5300 -2.1283 C 0 0 0 0 0 0 6.6638 -3.8522 -2.3101 C 0 0 0 0 0 0 6.7144 -2.4521 -2.1691 C 0 0 0 0 0 0 5.5488 -1.7275 -1.8451 C 0 0 0 0 0 0 2.5805 -0.5689 -1.0828 C 0 0 0 0 0 0 1.7694 -0.0102 -0.1401 C 0 0 0 0 0 0 1.4711 1.4178 -0.2710 C 0 0 0 0 0 0 1.9245 2.2038 -1.1936 N 0 0 0 0 0 0 0.6097 1.9068 0.7095 N 0 0 0 0 0 0 0.0591 1.1165 1.7082 C 0 0 0 0 0 0 0.3087 -0.1431 1.8721 N 0 0 0 0 0 0 1.2078 -0.7821 1.0078 C 0 0 0 0 0 0 1.5147 -1.9466 1.2510 O 0 0 0 0 0 0 -1.0252 2.1555 2.6927 S 0 0 0 0 0 0 -0.5757 3.5122 1.6374 C 0 0 0 0 0 0 0.2495 3.1969 0.7037 N 0 0 0 0 0 0 -1.0725 4.8992 1.7697 C 0 0 0 0 0 0 -1.9791 5.2262 2.7977 C 0 0 0 0 0 0 -2.4269 6.5563 2.8885 C 0 0 0 0 0 0 -1.9532 7.4961 1.9553 C 0 0 0 0 0 0 -1.0862 7.1845 0.9721 N 0 0 0 0 0 0 -0.6529 5.9110 0.8793 C 0 0 0 0 0 0 2.5014 -13.1008 2.7347 H 0 0 0 0 0 0 0.9027 -12.5683 3.3102 H 0 0 0 0 0 0 1.0353 -13.8323 2.0934 H 0 0 0 0 0 0 2.5736 -10.9468 3.7011 H 0 0 0 0 0 0 3.4282 -8.6605 3.9535 H 0 0 0 0 0 0 3.3034 -7.0519 2.1072 H 0 0 0 0 0 0 1.4145 -10.0521 -0.3632 H 0 0 0 0 0 0 3.7860 -6.2906 -0.0493 H 0 0 0 0 0 0 2.2030 -5.7453 0.5222 H 0 0 0 0 0 0 1.4155 -5.5566 -1.8505 H 0 0 0 0 0 0 2.9774 -6.0996 -2.4236 H 0 0 0 0 0 0 1.1338 -3.1785 -1.0877 H 0 0 0 0 0 0 5.3981 -5.6027 -2.2352 H 0 0 0 0 0 0 7.5599 -4.4042 -2.5578 H 0 0 0 0 0 0 7.6513 -1.9306 -2.3088 H 0 0 0 0 0 0 5.5945 -0.6544 -1.7347 H 0 0 0 0 0 0 2.9550 0.0771 -1.8649 H 0 0 0 0 0 0 1.5535 3.1332 -1.0440 H 0 0 0 0 0 0 -2.3338 4.4930 3.5069 H 0 0 0 0 0 0 -3.1220 6.8565 3.6589 H 0 0 0 0 0 0 -2.2792 8.5249 1.9999 H 0 0 0 0 0 0 0.0404 5.7149 0.0743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03968156 > 32.8106 > 5.88416e-05 > 1 $$$$ ZINC03968157 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 -1.6771 1.3576 -7.2609 C 0 0 0 0 0 0 -1.9042 2.1008 -5.9558 C 0 0 0 0 0 0 -2.6149 3.3172 -5.9782 C 0 0 0 0 0 0 -2.8455 4.0230 -4.7859 C 0 0 0 0 0 0 -2.3697 3.5165 -3.5637 C 0 0 0 0 0 0 -1.6516 2.2952 -3.5185 C 0 0 0 0 0 0 -1.4159 1.5910 -4.7262 C 0 0 0 0 0 0 -0.6446 0.2778 -4.7012 C 0 0 0 0 0 0 -1.1663 1.7461 -2.3492 O 0 0 0 0 0 0 -1.3907 2.4304 -1.1259 C 0 0 0 0 0 0 -0.7551 1.6157 0.0054 C 0 0 0 0 0 0 -0.9404 2.2727 1.3806 C 0 0 0 0 0 0 -0.3305 1.4815 2.4324 N 0 0 0 0 0 0 -0.9745 0.4635 3.1263 C 0 0 0 0 0 0 -0.1061 -0.0813 4.0343 C 0 0 0 0 0 0 1.1335 0.6255 3.9272 C 0 0 0 0 0 0 0.9739 1.6049 2.9020 C 0 0 0 0 0 0 2.0268 2.4669 2.5383 C 0 0 0 0 0 0 3.2660 2.3720 3.1987 C 0 0 0 0 0 0 3.4450 1.4164 4.2171 C 0 0 0 0 0 0 2.3891 0.5528 4.5750 C 0 0 0 0 0 0 -0.3583 -1.1786 4.9880 C 0 0 0 0 0 0 -1.0130 -2.3666 4.8510 C 0 0 0 0 0 0 -1.1962 -3.1756 6.0584 C 0 0 0 0 0 0 -0.7774 -2.8708 7.2442 N 0 0 0 0 0 0 -1.9004 -4.3591 5.8438 N 0 0 0 0 0 0 -2.4090 -4.7341 4.6086 C 0 0 0 0 0 0 -2.2568 -4.0598 3.5142 N 0 0 0 0 0 0 -1.5152 -2.8710 3.5386 C 0 0 0 0 0 0 -1.2893 -2.3094 2.4697 O 0 0 0 0 0 0 -3.2844 -6.2868 4.8258 S 0 0 0 0 0 0 -2.8316 -6.2267 6.5426 C 0 0 0 0 0 0 -2.1429 -5.1905 6.8656 N 0 0 0 0 0 0 -3.1859 -7.2441 7.5563 C 0 0 0 0 0 0 -3.9302 -8.3804 7.1814 C 0 0 0 0 0 0 -4.2460 -9.3236 8.1757 C 0 0 0 0 0 0 -3.8079 -9.0930 9.4923 C 0 0 0 0 0 0 -3.0962 -8.0069 9.8517 N 0 0 0 0 0 0 -2.7897 -7.0987 8.9033 C 0 0 0 0 0 0 -0.6183 1.3605 -7.5204 H 0 0 0 0 0 0 -2.0131 0.3237 -7.1788 H 0 0 0 0 0 0 -2.2247 1.8191 -8.0828 H 0 0 0 0 0 0 -2.9885 3.7159 -6.9104 H 0 0 0 0 0 0 -3.3912 4.9547 -4.8080 H 0 0 0 0 0 0 -2.5719 4.0885 -2.6721 H 0 0 0 0 0 0 -1.3244 -0.5574 -4.8683 H 0 0 0 0 0 0 0.1206 0.2632 -5.4765 H 0 0 0 0 0 0 -0.1358 0.1081 -3.7530 H 0 0 0 0 0 0 -2.4613 2.5402 -0.9453 H 0 0 0 0 0 0 -0.9424 3.4246 -1.1614 H 0 0 0 0 0 0 -1.1882 0.6146 0.0150 H 0 0 0 0 0 0 0.3086 1.4868 -0.1990 H 0 0 0 0 0 0 -0.5032 3.2718 1.3921 H 0 0 0 0 0 0 -2.0008 2.3938 1.6055 H 0 0 0 0 0 0 -2.0010 0.2039 2.9108 H 0 0 0 0 0 0 1.8844 3.1945 1.7549 H 0 0 0 0 0 0 4.0791 3.0298 2.9248 H 0 0 0 0 0 0 4.3969 1.3422 4.7246 H 0 0 0 0 0 0 2.5337 -0.1816 5.3531 H 0 0 0 0 0 0 -0.0139 -0.9114 5.9776 H 0 0 0 0 0 0 -1.0463 -3.6059 7.8856 H 0 0 0 0 0 0 -4.2592 -8.5435 6.1658 H 0 0 0 0 0 0 -4.8143 -10.2110 7.9383 H 0 0 0 0 0 0 -4.0352 -9.7995 10.2770 H 0 0 0 0 0 0 -2.2183 -6.2475 9.2441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 55 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 56 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 61 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 39 65 1 0 0 0 M END > ZINC03968157 > 27.3262 > 7.80642e-05 > 1 $$$$ ZINC03968162 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -6.1996 -10.0843 -8.4767 C 0 0 0 0 0 0 -6.7789 -9.7325 -7.2300 O 0 0 0 0 0 0 -7.4483 -10.7055 -6.5164 C 0 0 0 0 0 0 -7.5827 -12.0469 -6.9556 C 0 0 0 0 0 0 -8.2793 -12.9887 -6.1765 C 0 0 0 0 0 0 -8.8487 -12.6021 -4.9515 C 0 0 0 0 0 0 -8.7215 -11.2738 -4.5058 C 0 0 0 0 0 0 -8.0218 -10.3161 -5.2829 C 0 0 0 0 0 0 -7.8592 -8.9983 -4.9072 O 0 0 0 0 0 0 -8.4218 -8.5648 -3.6788 C 0 0 0 0 0 0 -8.1056 -7.0761 -3.5020 C 0 0 0 0 0 0 -8.6683 -6.5069 -2.1918 C 0 0 0 0 0 0 -8.3587 -5.0971 -2.0454 N 0 0 0 0 0 0 -7.2106 -4.6008 -1.4387 C 0 0 0 0 0 0 -7.2469 -3.2319 -1.4584 C 0 0 0 0 0 0 -8.4521 -2.8398 -2.1230 C 0 0 0 0 0 0 -9.1421 -4.0346 -2.4862 C 0 0 0 0 0 0 -10.3759 -3.9940 -3.1644 C 0 0 0 0 0 0 -10.9504 -2.7522 -3.4940 C 0 0 0 0 0 0 -10.2887 -1.5599 -3.1434 C 0 0 0 0 0 0 -9.0530 -1.6057 -2.4656 C 0 0 0 0 0 0 -6.2417 -2.2867 -0.9348 C 0 0 0 0 0 0 -5.5057 -2.2866 0.2129 C 0 0 0 0 0 0 -4.4830 -1.2474 0.3547 C 0 0 0 0 0 0 -4.2286 -0.3137 -0.5043 N 0 0 0 0 0 0 -3.7483 -1.3355 1.5358 N 0 0 0 0 0 0 -3.9421 -2.3280 2.4857 C 0 0 0 0 0 0 -4.8446 -3.2529 2.4106 N 0 0 0 0 0 0 -5.7170 -3.2721 1.3141 C 0 0 0 0 0 0 -6.6367 -4.0863 1.3224 O 0 0 0 0 0 0 -2.7366 -2.0773 3.7927 S 0 0 0 0 0 0 -2.1504 -0.6629 2.8915 C 0 0 0 0 0 0 -2.7760 -0.4496 1.7891 N 0 0 0 0 0 0 -1.0473 0.2255 3.3181 C 0 0 0 0 0 0 -0.3772 -0.0195 4.5332 C 0 0 0 0 0 0 0.6658 0.8490 4.9020 C 0 0 0 0 0 0 0.9922 1.9173 4.0473 C 0 0 0 0 0 0 0.3521 2.1525 2.8853 N 0 0 0 0 0 0 -0.6489 1.3237 2.5257 C 0 0 0 0 0 0 -5.7177 -9.2070 -8.9080 H 0 0 0 0 0 0 -5.4362 -10.8544 -8.3585 H 0 0 0 0 0 0 -6.9550 -10.4265 -9.1852 H 0 0 0 0 0 0 -7.1588 -12.3798 -7.8899 H 0 0 0 0 0 0 -8.3760 -14.0084 -6.5202 H 0 0 0 0 0 0 -9.3840 -13.3242 -4.3520 H 0 0 0 0 0 0 -9.1718 -11.0142 -3.5608 H 0 0 0 0 0 0 -7.9991 -9.1333 -2.8488 H 0 0 0 0 0 0 -9.5027 -8.7142 -3.6844 H 0 0 0 0 0 0 -8.5111 -6.5203 -4.3485 H 0 0 0 0 0 0 -7.0248 -6.9328 -3.5316 H 0 0 0 0 0 0 -8.2583 -7.0438 -1.3353 H 0 0 0 0 0 0 -9.7505 -6.6351 -2.1502 H 0 0 0 0 0 0 -6.4602 -5.2662 -1.0365 H 0 0 0 0 0 0 -10.8751 -4.9113 -3.4342 H 0 0 0 0 0 0 -11.8964 -2.7130 -4.0161 H 0 0 0 0 0 0 -10.7290 -0.6053 -3.3964 H 0 0 0 0 0 0 -8.5498 -0.6882 -2.1998 H 0 0 0 0 0 0 -6.0252 -1.5182 -1.6641 H 0 0 0 0 0 0 -3.4724 0.2589 -0.1520 H 0 0 0 0 0 0 -0.6398 -0.8443 5.1791 H 0 0 0 0 0 0 1.2096 0.7031 5.8238 H 0 0 0 0 0 0 1.7883 2.6007 4.3039 H 0 0 0 0 0 0 -1.1285 1.5566 1.5860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 53 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 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 59 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 M END > ZINC03968162 > 36.2277 > 0.000136563 > 1 $$$$ ZINC03968167 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.3026 -8.3129 -6.2723 C 0 0 0 0 0 0 4.5655 -8.5198 -5.4541 C 0 0 0 0 0 0 5.5763 -9.3694 -5.9534 C 0 0 0 0 0 0 6.7566 -9.5825 -5.2173 C 0 0 0 0 0 0 6.9330 -8.9471 -3.9751 C 0 0 0 0 0 0 5.9296 -8.0983 -3.4717 C 0 0 0 0 0 0 4.7413 -7.8744 -4.2037 C 0 0 0 0 0 0 3.6648 -6.9501 -3.6460 C 0 0 0 0 0 0 4.0503 -6.3331 -2.4236 O 0 0 0 0 0 0 3.4963 -5.1021 -2.1622 C 0 0 0 0 0 0 4.3798 -4.0360 -1.8786 C 0 0 0 0 0 0 3.8712 -2.7561 -1.5838 C 0 0 0 0 0 0 2.4839 -2.5276 -1.5589 C 0 0 0 0 0 0 1.6046 -3.5900 -1.8537 C 0 0 0 0 0 0 2.0933 -4.8902 -2.1356 C 0 0 0 0 0 0 1.2629 -5.9652 -2.3787 O 0 0 0 0 0 0 -0.1200 -5.8279 -2.0880 C 0 0 0 0 0 0 1.9855 -1.1691 -1.2839 C 0 0 0 0 0 0 1.1041 -0.7259 -0.3445 C 0 0 0 0 0 0 0.7157 0.6841 -0.3951 C 0 0 0 0 0 0 1.1411 1.5539 -1.2533 N 0 0 0 0 0 0 -0.2005 1.0519 0.5886 N 0 0 0 0 0 0 -0.7191 0.1655 1.5221 C 0 0 0 0 0 0 -0.3953 -1.0849 1.6096 N 0 0 0 0 0 0 0.5550 -1.6116 0.7243 C 0 0 0 0 0 0 0.9095 -2.7779 0.8788 O 0 0 0 0 0 0 -1.8840 1.0700 2.5465 S 0 0 0 0 0 0 -1.5040 2.5166 1.5877 C 0 0 0 0 0 0 -0.6434 2.3141 0.6545 N 0 0 0 0 0 0 -2.0921 3.8580 1.7946 C 0 0 0 0 0 0 -3.0215 4.0656 2.8332 C 0 0 0 0 0 0 -3.5568 5.3560 2.9958 C 0 0 0 0 0 0 -3.1436 6.3764 2.1203 C 0 0 0 0 0 0 -2.2550 6.1790 1.1269 N 0 0 0 0 0 0 -1.7376 4.9442 0.9657 C 0 0 0 0 0 0 5.8824 -4.2605 -1.9007 C 0 0 0 0 0 0 6.4027 -4.9234 -0.6422 C 0 0 0 0 0 0 7.4898 -5.7085 -0.5951 C 0 0 0 0 0 0 3.2127 -7.2703 -6.5780 H 0 0 0 0 0 0 3.3067 -8.9261 -7.1737 H 0 0 0 0 0 0 2.4202 -8.5823 -5.6914 H 0 0 0 0 0 0 5.4522 -9.8646 -6.9055 H 0 0 0 0 0 0 7.5256 -10.2347 -5.6050 H 0 0 0 0 0 0 7.8364 -9.1103 -3.4059 H 0 0 0 0 0 0 6.0785 -7.6193 -2.5147 H 0 0 0 0 0 0 2.7689 -7.5478 -3.4805 H 0 0 0 0 0 0 3.4291 -6.1938 -4.3970 H 0 0 0 0 0 0 4.5496 -1.9423 -1.3715 H 0 0 0 0 0 0 0.5466 -3.3827 -1.8454 H 0 0 0 0 0 0 -0.6028 -5.1309 -2.7740 H 0 0 0 0 0 0 -0.6085 -6.7951 -2.2049 H 0 0 0 0 0 0 -0.2835 -5.4983 -1.0607 H 0 0 0 0 0 0 2.3463 -0.4582 -2.0144 H 0 0 0 0 0 0 0.7075 2.4471 -1.0576 H 0 0 0 0 0 0 -3.3287 3.2717 3.4978 H 0 0 0 0 0 0 -4.2725 5.5655 3.7773 H 0 0 0 0 0 0 -3.5372 7.3772 2.2206 H 0 0 0 0 0 0 -1.0306 4.8402 0.1555 H 0 0 0 0 0 0 6.1552 -4.8524 -2.7758 H 0 0 0 0 0 0 6.3854 -3.2997 -2.0127 H 0 0 0 0 0 0 5.8527 -4.7210 0.2663 H 0 0 0 0 0 0 7.8177 -6.1485 0.3352 H 0 0 0 0 0 0 8.0648 -5.9238 -1.4841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 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 54 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 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03968167 > 31.3763 > 0.000114806 > 1 $$$$ ZINC03968172 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -6.8090 -9.6300 -7.4372 C 0 0 0 0 0 0 -7.5270 -10.6559 -6.5817 C 0 0 0 0 0 0 -7.6571 -11.9835 -7.0402 C 0 0 0 0 0 0 -8.3218 -12.9420 -6.2541 C 0 0 0 0 0 0 -8.8579 -12.5739 -5.0070 C 0 0 0 0 0 0 -8.7300 -11.2495 -4.5459 C 0 0 0 0 0 0 -8.0620 -10.2751 -5.3301 C 0 0 0 0 0 0 -7.8966 -8.9603 -4.9471 O 0 0 0 0 0 0 -8.4301 -8.5452 -3.6989 C 0 0 0 0 0 0 -8.1198 -7.0563 -3.5138 C 0 0 0 0 0 0 -8.6561 -6.5039 -2.1855 C 0 0 0 0 0 0 -8.3503 -5.0941 -2.0327 N 0 0 0 0 0 0 -7.2009 -4.5969 -1.4292 C 0 0 0 0 0 0 -7.2413 -3.2280 -1.4432 C 0 0 0 0 0 0 -8.4511 -2.8367 -2.0998 C 0 0 0 0 0 0 -9.1396 -4.0320 -2.4640 C 0 0 0 0 0 0 -10.3773 -3.9926 -3.1350 C 0 0 0 0 0 0 -10.9573 -2.7512 -3.4564 C 0 0 0 0 0 0 -10.2971 -1.5583 -3.1051 C 0 0 0 0 0 0 -9.0575 -1.6030 -2.4342 C 0 0 0 0 0 0 -6.2361 -2.2821 -0.9209 C 0 0 0 0 0 0 -5.4954 -2.2837 0.2238 C 0 0 0 0 0 0 -4.4752 -1.2419 0.3649 C 0 0 0 0 0 0 -4.2259 -0.3058 -0.4930 N 0 0 0 0 0 0 -3.7369 -1.3305 1.5437 N 0 0 0 0 0 0 -3.9249 -2.3257 2.4919 C 0 0 0 0 0 0 -4.8245 -3.2535 2.4170 N 0 0 0 0 0 0 -5.6998 -3.2731 1.3229 C 0 0 0 0 0 0 -6.6162 -4.0910 1.3313 O 0 0 0 0 0 0 -2.7168 -2.0739 3.7963 S 0 0 0 0 0 0 -2.1375 -0.6558 2.8966 C 0 0 0 0 0 0 -2.7667 -0.4421 1.7963 N 0 0 0 0 0 0 -1.0361 0.2353 3.3222 C 0 0 0 0 0 0 -0.3617 -0.0105 4.5348 C 0 0 0 0 0 0 0.6795 0.8605 4.9026 C 0 0 0 0 0 0 1.0000 1.9320 4.0495 C 0 0 0 0 0 0 0.3558 2.1678 2.8900 N 0 0 0 0 0 0 -0.6437 1.3367 2.5313 C 0 0 0 0 0 0 -5.9524 -9.2256 -6.8975 H 0 0 0 0 0 0 -6.4515 -10.0622 -8.3716 H 0 0 0 0 0 0 -7.4810 -8.8056 -7.6767 H 0 0 0 0 0 0 -7.2477 -12.2726 -7.9972 H 0 0 0 0 0 0 -8.4201 -13.9582 -6.6079 H 0 0 0 0 0 0 -9.3688 -13.3085 -4.4019 H 0 0 0 0 0 0 -9.1548 -11.0076 -3.5844 H 0 0 0 0 0 0 -7.9819 -9.1200 -2.8868 H 0 0 0 0 0 0 -9.5096 -8.7031 -3.6782 H 0 0 0 0 0 0 -8.5486 -6.4945 -4.3446 H 0 0 0 0 0 0 -7.0409 -6.9051 -3.5657 H 0 0 0 0 0 0 -8.2248 -7.0474 -1.3437 H 0 0 0 0 0 0 -9.7367 -6.6377 -2.1212 H 0 0 0 0 0 0 -6.4465 -5.2615 -1.0330 H 0 0 0 0 0 0 -10.8759 -4.9103 -3.4047 H 0 0 0 0 0 0 -11.9067 -2.7126 -3.9724 H 0 0 0 0 0 0 -10.7418 -0.6040 -3.3515 H 0 0 0 0 0 0 -8.5558 -0.6850 -2.1673 H 0 0 0 0 0 0 -6.0248 -1.5106 -1.6484 H 0 0 0 0 0 0 -3.4705 0.2683 -0.1414 H 0 0 0 0 0 0 -0.6197 -0.8377 5.1794 H 0 0 0 0 0 0 1.2265 0.7142 5.8225 H 0 0 0 0 0 0 1.7946 2.6174 4.3055 H 0 0 0 0 0 0 -1.1267 1.5703 1.5936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 62 1 0 0 0 M END > ZINC03968172 > 27.9722 > 6.58255e-05 > 1 $$$$ ZINC03968175 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 -1.1483 -0.2605 -0.2617 C 0 0 0 0 0 0 -1.4444 0.4994 0.8997 O 0 0 0 0 0 0 -0.9821 1.7975 0.9726 C 0 0 0 0 0 0 -0.2221 2.4180 -0.0511 C 0 0 0 0 0 0 0.2174 3.7470 0.0895 C 0 0 0 0 0 0 -0.0964 4.4705 1.2524 C 0 0 0 0 0 0 -0.8498 3.8650 2.2745 C 0 0 0 0 0 0 -1.2983 2.5262 2.1434 C 0 0 0 0 0 0 -2.0399 1.8712 3.1050 O 0 0 0 0 0 0 -2.3940 2.5743 4.2856 C 0 0 0 0 0 0 -3.2148 1.6358 5.1763 C 0 0 0 0 0 0 -3.6242 2.2940 6.4026 N 0 0 0 0 0 0 -2.9473 2.2067 7.6137 C 0 0 0 0 0 0 -3.5961 2.9719 8.5459 C 0 0 0 0 0 0 -4.7415 3.5505 7.9126 C 0 0 0 0 0 0 -4.7371 3.1142 6.5544 C 0 0 0 0 0 0 -5.7349 3.5204 5.6475 C 0 0 0 0 0 0 -6.7673 4.3724 6.0824 C 0 0 0 0 0 0 -6.7943 4.8133 7.4194 C 0 0 0 0 0 0 -5.7908 4.4061 8.3228 C 0 0 0 0 0 0 -3.2355 3.1739 9.9620 C 0 0 0 0 0 0 -2.0343 3.4039 10.5643 C 0 0 0 0 0 0 -2.0093 3.4228 12.0286 C 0 0 0 0 0 0 -3.0315 3.2589 12.8048 N 0 0 0 0 0 0 -0.7412 3.6293 12.5689 N 0 0 0 0 0 0 0.4037 3.7795 11.7996 C 0 0 0 0 0 0 0.4253 3.7877 10.5053 N 0 0 0 0 0 0 -0.7775 3.6551 9.7986 C 0 0 0 0 0 0 -0.7464 3.7788 8.5766 O 0 0 0 0 0 0 1.7959 3.9577 12.9196 S 0 0 0 0 0 0 0.6456 3.8234 14.2668 C 0 0 0 0 0 0 -0.5752 3.6632 13.8976 N 0 0 0 0 0 0 0.9992 3.8821 15.7019 C 0 0 0 0 0 0 2.3430 4.0566 16.0883 C 0 0 0 0 0 0 2.6364 4.1071 17.4628 C 0 0 0 0 0 0 1.5825 3.9821 18.3859 C 0 0 0 0 0 0 0.2973 3.8154 18.0175 N 0 0 0 0 0 0 0.0089 3.7661 16.7012 C 0 0 0 0 0 0 -1.5835 -1.2545 -0.1601 H 0 0 0 0 0 0 -0.0726 -0.3840 -0.3939 H 0 0 0 0 0 0 -1.5746 0.1956 -1.1561 H 0 0 0 0 0 0 0.0380 1.8941 -0.9573 H 0 0 0 0 0 0 0.7960 4.2109 -0.6963 H 0 0 0 0 0 0 0.2405 5.4912 1.3627 H 0 0 0 0 0 0 -1.0703 4.4517 3.1527 H 0 0 0 0 0 0 -1.4982 2.8974 4.8186 H 0 0 0 0 0 0 -2.9833 3.4583 4.0361 H 0 0 0 0 0 0 -4.1037 1.2905 4.6471 H 0 0 0 0 0 0 -2.6334 0.7475 5.4252 H 0 0 0 0 0 0 -2.0496 1.6127 7.7118 H 0 0 0 0 0 0 -5.7081 3.1782 4.6244 H 0 0 0 0 0 0 -7.5380 4.6874 5.3926 H 0 0 0 0 0 0 -7.5871 5.4678 7.7545 H 0 0 0 0 0 0 -5.8146 4.7503 9.3459 H 0 0 0 0 0 0 -4.0939 3.0235 10.6021 H 0 0 0 0 0 0 -2.7246 3.3148 13.7674 H 0 0 0 0 0 0 3.1415 4.1511 15.3672 H 0 0 0 0 0 0 3.6510 4.2393 17.8092 H 0 0 0 0 0 0 1.7771 4.0171 19.4477 H 0 0 0 0 0 0 -1.0356 3.6312 16.4603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 56 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 M END > ZINC03968175 > 34.9415 > 7.26822e-05 > 1 $$$$ ZINC03968179 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 4.8848 12.2375 5.4428 C 0 0 0 0 0 0 4.1349 12.5057 4.3627 C 0 0 0 0 0 0 2.6376 12.7325 4.3914 C 0 0 0 0 0 0 2.1821 13.8072 3.4185 C 0 0 0 0 0 0 1.9231 15.1075 3.9004 C 0 0 0 0 0 0 1.4967 16.1195 3.0216 C 0 0 0 0 0 0 1.3288 15.8332 1.6552 C 0 0 0 0 0 0 1.5891 14.5382 1.1676 C 0 0 0 0 0 0 2.0204 13.5102 2.0441 C 0 0 0 0 0 0 2.3027 12.2238 1.6350 O 0 0 0 0 0 0 2.1089 11.8839 0.2691 C 0 0 0 0 0 0 2.4656 10.4072 0.0709 C 0 0 0 0 0 0 1.4045 9.6023 0.5675 O 0 0 0 0 0 0 1.5273 8.2331 0.4806 C 0 0 0 0 0 0 0.4543 7.4654 0.9736 C 0 0 0 0 0 0 0.4893 6.0588 0.9223 C 0 0 0 0 0 0 1.5980 5.3938 0.3638 C 0 0 0 0 0 0 2.6858 6.1558 -0.1120 C 0 0 0 0 0 0 2.6511 7.5629 -0.0629 C 0 0 0 0 0 0 1.6265 3.9220 0.3517 C 0 0 0 0 0 0 1.7778 3.0539 -0.6869 C 0 0 0 0 0 0 1.8785 1.6295 -0.3677 C 0 0 0 0 0 0 1.8293 1.1149 0.8183 N 0 0 0 0 0 0 2.0495 0.8135 -1.4840 N 0 0 0 0 0 0 2.1365 1.2973 -2.7823 C 0 0 0 0 0 0 2.0406 2.5464 -3.1097 N 0 0 0 0 0 0 1.8202 3.5035 -2.1096 C 0 0 0 0 0 0 1.6517 4.6722 -2.4502 O 0 0 0 0 0 0 2.3963 -0.1040 -3.8753 S 0 0 0 0 0 0 2.3395 -1.1424 -2.4369 C 0 0 0 0 0 0 2.1600 -0.5116 -1.3332 N 0 0 0 0 0 0 2.4759 -2.5828 -2.4200 C 0 0 0 0 0 0 2.6648 -3.2759 -3.5891 C 0 0 0 0 0 0 2.7750 -4.6806 -3.3570 C 0 0 0 0 0 0 2.6679 -5.0170 -2.0295 C 0 0 0 0 0 0 2.4273 -3.6152 -1.0170 S 0 0 0 0 0 0 4.4485 12.1759 6.4291 H 0 0 0 0 0 0 5.9490 12.0751 5.3532 H 0 0 0 0 0 0 4.6005 12.5489 3.3880 H 0 0 0 0 0 0 2.3137 12.9768 5.4036 H 0 0 0 0 0 0 2.1428 11.7954 4.1325 H 0 0 0 0 0 0 2.0526 15.3320 4.9491 H 0 0 0 0 0 0 1.2989 17.1134 3.3962 H 0 0 0 0 0 0 1.0006 16.6083 0.9783 H 0 0 0 0 0 0 1.4503 14.3609 0.1127 H 0 0 0 0 0 0 2.7687 12.4946 -0.3488 H 0 0 0 0 0 0 1.0804 12.0672 -0.0458 H 0 0 0 0 0 0 3.4068 10.1798 0.5739 H 0 0 0 0 0 0 2.5939 10.2121 -0.9948 H 0 0 0 0 0 0 -0.4048 7.9643 1.3972 H 0 0 0 0 0 0 -0.3436 5.4903 1.3095 H 0 0 0 0 0 0 3.5518 5.6591 -0.5243 H 0 0 0 0 0 0 3.5018 8.1027 -0.4479 H 0 0 0 0 0 0 1.5926 3.5139 1.3524 H 0 0 0 0 0 0 1.9283 0.1099 0.7392 H 0 0 0 0 0 0 2.7284 -2.8536 -4.5819 H 0 0 0 0 0 0 2.9269 -5.3863 -4.1618 H 0 0 0 0 0 0 2.7149 -6.0001 -1.5814 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 55 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 M END > ZINC03968179 > 45.9385 > 9.2124e-05 > 1 $$$$ ZINC03968444 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 10.5082 11.1489 -1.6433 C 0 0 0 0 0 0 9.3879 10.3852 -2.0626 O 0 0 0 0 0 0 8.1317 10.8189 -1.6994 C 0 0 0 0 0 0 7.8746 12.0196 -0.9980 C 0 0 0 0 0 0 6.5547 12.3866 -0.6762 C 0 0 0 0 0 0 5.4632 11.5596 -1.0392 C 0 0 0 0 0 0 5.7162 10.3535 -1.7329 C 0 0 0 0 0 0 7.0442 10.0035 -2.0622 C 0 0 0 0 0 0 4.5831 9.4782 -2.0911 C 0 0 0 0 0 0 4.4798 8.1403 -1.9098 C 0 0 0 0 0 0 3.2480 7.4650 -2.3476 C 0 0 0 0 0 0 2.3070 8.0126 -2.9246 O 0 0 0 0 0 0 3.2261 6.1685 -2.0061 N 0 0 0 0 0 0 2.1219 5.4618 -1.6867 N 0 0 0 0 0 0 2.3777 4.4393 -0.9480 C 0 0 0 0 0 0 1.3484 3.6150 -0.2899 C 0 0 0 0 0 0 0.0775 3.5202 -0.9086 C 0 0 0 0 0 0 -0.9363 2.7095 -0.3675 C 0 0 0 0 0 0 -0.6904 1.9779 0.8054 C 0 0 0 0 0 0 0.5622 2.0747 1.4390 C 0 0 0 0 0 0 1.5946 2.8962 0.9247 C 0 0 0 0 0 0 2.8888 2.9711 1.7176 C 0 0 0 0 0 0 3.6763 3.9353 1.5745 O 0 0 0 0 0 0 5.4854 7.4128 -1.2492 N 0 0 0 0 0 0 6.3464 6.5752 -1.8447 C 0 0 0 0 0 0 6.4774 6.4856 -3.0641 O 0 0 0 0 0 0 7.1892 5.7646 -0.9093 C 0 0 0 0 0 0 6.6166 5.1573 0.2327 C 0 0 0 0 0 0 7.4046 4.3625 1.0852 C 0 0 0 0 0 0 8.7714 4.1702 0.8067 C 0 0 0 0 0 0 9.3472 4.7643 -0.3336 C 0 0 0 0 0 0 8.5557 5.5521 -1.1936 C 0 0 0 0 0 0 4.1492 11.8623 -0.7466 O 0 0 0 0 0 0 3.8752 13.0103 0.0412 C 0 0 0 0 0 0 11.4222 10.6577 -1.9766 H 0 0 0 0 0 0 10.4934 12.1488 -2.0787 H 0 0 0 0 0 0 10.5532 11.2267 -0.5562 H 0 0 0 0 0 0 8.6726 12.6808 -0.6991 H 0 0 0 0 0 0 6.4061 13.3133 -0.1453 H 0 0 0 0 0 0 7.2399 9.0998 -2.6188 H 0 0 0 0 0 0 3.7605 9.9972 -2.5661 H 0 0 0 0 0 0 4.0710 5.7895 -1.6093 H 0 0 0 0 0 0 3.4169 4.1585 -0.7691 H 0 0 0 0 0 0 -0.1201 4.0663 -1.8199 H 0 0 0 0 0 0 -1.8964 2.6459 -0.8567 H 0 0 0 0 0 0 -1.4586 1.3482 1.2284 H 0 0 0 0 0 0 0.7419 1.5217 2.3505 H 0 0 0 0 0 0 5.4952 7.4544 -0.2407 H 0 0 0 0 0 0 5.5634 5.2601 0.4623 H 0 0 0 0 0 0 6.9405 3.8895 1.9414 H 0 0 0 0 0 0 9.3692 3.5535 1.4615 H 0 0 0 0 0 0 10.3920 4.6058 -0.5554 H 0 0 0 0 0 0 8.9940 5.9943 -2.0774 H 0 0 0 0 0 0 4.1815 13.9248 -0.4680 H 0 0 0 0 0 0 2.8016 13.0752 0.2173 H 0 0 0 0 0 0 4.3656 12.9532 1.0139 H 0 0 0 0 0 0 3.1325 2.0580 2.5370 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 33 1 0 0 0 7 8 1 0 0 0 7 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 24 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 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 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 57 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 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 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03968444 > 17.0717 > 0.000106831 > 1 $$$$ ZINC03968452 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -14.3548 7.5057 -1.3827 C 0 0 0 0 0 0 -12.9546 7.7375 -1.3362 O 0 0 0 0 0 0 -12.2239 7.1164 -0.3479 C 0 0 0 0 0 0 -12.7714 6.2485 0.6243 C 0 0 0 0 0 0 -11.9424 5.6549 1.5938 C 0 0 0 0 0 0 -10.5507 5.9187 1.6184 C 0 0 0 0 0 0 -9.9973 6.7896 0.6498 C 0 0 0 0 0 0 -10.8414 7.3740 -0.3218 C 0 0 0 0 0 0 -8.5496 7.0844 0.6972 C 0 0 0 0 0 0 -7.9259 8.2598 0.4365 C 0 0 0 0 0 0 -6.4668 8.3568 0.5112 C 0 0 0 0 0 0 -5.8719 9.3028 1.0266 O 0 0 0 0 0 0 -5.8385 7.3101 -0.0494 N 0 0 0 0 0 0 -4.4937 7.1459 -0.0671 N 0 0 0 0 0 0 -4.0321 6.1307 -0.7055 C 0 0 0 0 0 0 -2.5904 5.8502 -0.7939 C 0 0 0 0 0 0 -2.1504 4.7071 -1.4944 C 0 0 0 0 0 0 -0.7755 4.4144 -1.5941 C 0 0 0 0 0 0 0.1872 5.2588 -0.9965 C 0 0 0 0 0 0 -0.2557 6.4055 -0.2948 C 0 0 0 0 0 0 -1.6307 6.6974 -0.1950 C 0 0 0 0 0 0 1.6352 4.9197 -1.1224 C 0 0 0 0 0 0 2.0510 3.9269 -1.7225 O 0 0 0 0 0 0 2.4402 5.8086 -0.5133 O 0 0 0 0 0 0 3.8428 5.6144 -0.5537 C 0 0 0 0 0 0 -8.6500 9.4288 0.1770 N 0 0 0 0 0 0 -8.4325 10.2729 -0.8441 C 0 0 0 0 0 0 -7.6643 10.0391 -1.7769 O 0 0 0 0 0 0 -9.3164 11.4863 -0.8548 C 0 0 0 0 0 0 -9.6636 12.1457 0.3482 C 0 0 0 0 0 0 -10.4880 13.2881 0.3208 C 0 0 0 0 0 0 -10.9639 13.7851 -0.9075 C 0 0 0 0 0 0 -10.6082 13.1452 -2.1100 C 0 0 0 0 0 0 -9.7831 12.0037 -2.0832 C 0 0 0 0 0 0 -9.6897 5.3715 2.5481 O 0 0 0 0 0 0 -10.2264 4.5304 3.5587 C 0 0 0 0 0 0 -14.7848 8.0685 -2.2111 H 0 0 0 0 0 0 -14.5789 6.4512 -1.5492 H 0 0 0 0 0 0 -14.8449 7.8404 -0.4675 H 0 0 0 0 0 0 -13.8253 6.0179 0.6467 H 0 0 0 0 0 0 -12.4052 4.9977 2.3132 H 0 0 0 0 0 0 -10.4315 8.0192 -1.0842 H 0 0 0 0 0 0 -7.9450 6.2276 0.9630 H 0 0 0 0 0 0 -6.3853 6.6093 -0.5230 H 0 0 0 0 0 0 -4.7139 5.4416 -1.2067 H 0 0 0 0 0 0 -2.8643 4.0445 -1.9622 H 0 0 0 0 0 0 -0.4599 3.5334 -2.1360 H 0 0 0 0 0 0 0.4503 7.0758 0.1743 H 0 0 0 0 0 0 -1.9439 7.5807 0.3450 H 0 0 0 0 0 0 4.2052 5.6127 -1.5825 H 0 0 0 0 0 0 4.3452 6.4185 -0.0164 H 0 0 0 0 0 0 4.1175 4.6678 -0.0864 H 0 0 0 0 0 0 -9.4200 9.6353 0.7904 H 0 0 0 0 0 0 -9.2876 11.7923 1.2978 H 0 0 0 0 0 0 -10.7482 13.7892 1.2421 H 0 0 0 0 0 0 -11.5928 14.6634 -0.9287 H 0 0 0 0 0 0 -10.9631 13.5317 -3.0546 H 0 0 0 0 0 0 -9.5057 11.5198 -3.0097 H 0 0 0 0 0 0 -9.4220 4.2016 4.2165 H 0 0 0 0 0 0 -10.9572 5.0593 4.1721 H 0 0 0 0 0 0 -10.6875 3.6386 3.1322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 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 25 1 0 0 0 25 50 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 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03968452 > 20.0297 > 6.77127e-05 > 1 $$$$ ZINC03968453 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.9900 -1.1938 14.1082 C 0 0 0 0 0 0 -6.6842 -0.6523 12.8315 O 0 0 0 0 0 0 -5.8364 -1.3635 12.0108 C 0 0 0 0 0 0 -5.2370 -2.5993 12.3599 C 0 0 0 0 0 0 -4.3777 -3.2534 11.4559 C 0 0 0 0 0 0 -4.1096 -2.6854 10.1966 C 0 0 0 0 0 0 -4.7068 -1.4604 9.8334 C 0 0 0 0 0 0 -5.5595 -0.8063 10.7464 C 0 0 0 0 0 0 -4.4147 -0.8251 8.4864 C 0 0 0 0 0 0 -4.0145 -1.7864 7.5180 O 0 0 0 0 0 0 -3.6752 -1.3602 6.2493 C 0 0 0 0 0 0 -3.7438 -0.0031 5.8400 C 0 0 0 0 0 0 -3.3793 0.3745 4.5339 C 0 0 0 0 0 0 -2.9545 -0.5975 3.6128 C 0 0 0 0 0 0 -2.8888 -1.9462 4.0040 C 0 0 0 0 0 0 -3.2263 -2.3352 5.3223 C 0 0 0 0 0 0 -3.1354 -3.7569 5.7304 C 0 0 0 0 0 0 -2.1324 -4.5437 5.5253 N 0 0 0 0 0 0 -0.9911 -4.0306 5.0031 N 0 0 0 0 0 0 0.0806 -4.7319 4.6078 C 0 0 0 0 0 0 0.1805 -5.9506 4.7292 O 0 0 0 0 0 0 1.2115 -3.9352 3.9542 C 0 0 0 0 0 0 0.8754 -2.1434 3.8071 S 0 0 0 0 0 0 2.1082 -1.7185 2.6241 C 0 0 0 0 0 0 3.2218 -2.4142 2.3886 N 0 0 0 0 0 0 3.8822 -1.7381 1.3704 N 0 0 0 0 0 0 3.1327 -0.6686 1.0644 C 0 0 0 0 0 0 2.0252 -0.6412 1.8303 N 0 0 0 0 0 0 0.9605 0.2859 1.7755 C 0 0 0 0 0 0 0.1386 0.3501 0.6295 C 0 0 0 0 0 0 -0.9183 1.2791 0.5712 C 0 0 0 0 0 0 -1.1585 2.1439 1.6568 C 0 0 0 0 0 0 -0.3421 2.0794 2.8028 C 0 0 0 0 0 0 0.7169 1.1530 2.8630 C 0 0 0 0 0 0 3.5033 0.2894 0.0230 C 0 0 0 0 0 0 3.3259 1.6769 0.1929 C 0 0 0 0 0 0 3.6918 2.5350 -0.8556 C 0 0 0 0 0 0 4.2052 2.0964 -2.0194 N 0 0 0 0 0 0 4.3857 0.7718 -2.1772 C 0 0 0 0 0 0 4.0478 -0.1676 -1.1917 C 0 0 0 0 0 0 -6.0943 -1.2972 14.7222 H 0 0 0 0 0 0 -7.4844 -2.1624 14.0225 H 0 0 0 0 0 0 -7.6710 -0.5217 14.6302 H 0 0 0 0 0 0 -5.4177 -3.0663 13.3158 H 0 0 0 0 0 0 -3.9216 -4.1939 11.7290 H 0 0 0 0 0 0 -3.4460 -3.1935 9.5110 H 0 0 0 0 0 0 -6.0130 0.1366 10.4789 H 0 0 0 0 0 0 -5.3120 -0.3078 8.1427 H 0 0 0 0 0 0 -3.6272 -0.0837 8.6300 H 0 0 0 0 0 0 -4.0732 0.7744 6.5118 H 0 0 0 0 0 0 -3.4328 1.4118 4.2357 H 0 0 0 0 0 0 -2.6819 -0.3106 2.6068 H 0 0 0 0 0 0 -2.5774 -2.6883 3.2822 H 0 0 0 0 0 0 -3.9945 -4.1655 6.2637 H 0 0 0 0 0 0 -0.9760 -3.0283 4.8699 H 0 0 0 0 0 0 2.1316 -4.0879 4.5189 H 0 0 0 0 0 0 1.3732 -4.3550 2.9608 H 0 0 0 0 0 0 0.3159 -0.3084 -0.2093 H 0 0 0 0 0 0 -1.5441 1.3298 -0.3085 H 0 0 0 0 0 0 -1.9694 2.8572 1.6100 H 0 0 0 0 0 0 -0.5278 2.7408 3.6369 H 0 0 0 0 0 0 1.3377 1.1087 3.7468 H 0 0 0 0 0 0 2.9247 2.0855 1.1078 H 0 0 0 0 0 0 3.5678 3.6035 -0.7576 H 0 0 0 0 0 0 4.8069 0.4520 -3.1188 H 0 0 0 0 0 0 4.2116 -1.2227 -1.3596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 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 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 M END > ZINC03968453 > -1.26913 > 0.000136406 > 1 $$$$ ZINC03968487 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.2593 -3.7703 3.5820 C 0 0 0 0 0 0 -2.3769 -3.3740 2.0996 C 0 0 1 0 0 0 -3.3262 -2.8583 1.9524 H 0 0 0 0 0 0 -1.3143 -2.3290 1.7227 C 0 0 0 0 0 0 -1.2244 -1.2833 2.3642 O 0 0 0 0 0 0 -0.5276 -2.6182 0.6771 N 0 0 0 0 0 0 0.4432 -1.8174 0.1716 N 0 0 0 0 0 0 1.0655 -2.1967 -0.8914 C 0 0 0 0 0 0 0.7558 -3.3624 -1.6925 C 0 0 0 0 0 0 -0.4622 -3.8308 -2.1231 C 0 0 0 0 0 0 -0.3616 -5.0371 -2.8759 C 0 0 0 0 0 0 0.9316 -5.4685 -3.0151 C 0 0 0 0 0 0 2.0554 -4.3963 -2.2235 S 0 0 0 0 0 0 -2.3568 -4.8559 1.0188 S 0 0 0 0 0 0 -4.0725 -5.2759 1.0021 C 0 0 0 0 0 0 -4.9872 -4.8535 1.8831 N 0 0 0 0 0 0 -6.1993 -5.4044 1.4841 N 0 0 0 0 0 0 -5.9269 -6.1352 0.4002 C 0 0 0 0 0 0 -4.6269 -6.0707 0.0724 N 0 0 0 0 0 0 -3.9919 -6.6870 -1.0303 C 0 0 0 0 0 0 -4.3715 -6.3455 -2.3469 C 0 0 0 0 0 0 -3.7618 -6.9805 -3.4460 C 0 0 0 0 0 0 -2.7654 -7.9533 -3.2344 C 0 0 0 0 0 0 -2.3779 -8.2902 -1.9228 C 0 0 0 0 0 0 -2.9919 -7.6614 -0.8220 C 0 0 0 0 0 0 -6.9548 -6.8823 -0.3870 C 0 0 0 0 0 0 -7.6735 -6.0002 -1.2922 N 0 0 0 0 0 0 -8.4898 -6.3251 -2.3164 C 0 0 0 0 0 0 -8.6960 -7.6801 -2.6626 C 0 0 0 0 0 0 -9.5440 -8.0278 -3.7293 C 0 0 0 0 0 0 -10.1977 -7.0251 -4.4658 C 0 0 0 0 0 0 -10.0039 -5.6690 -4.1375 C 0 0 0 0 0 0 -9.1486 -5.3082 -3.0611 C 0 0 0 0 0 0 -8.9751 -3.9329 -2.7638 C 0 0 0 0 0 0 -9.6385 -2.9444 -3.5161 C 0 0 0 0 0 0 -10.4841 -3.3142 -4.5772 C 0 0 0 0 0 0 -10.6659 -4.6742 -4.8873 C 0 0 0 0 0 0 -3.0755 -4.4259 3.8840 H 0 0 0 0 0 0 -1.3213 -4.2900 3.7786 H 0 0 0 0 0 0 -2.2937 -2.8931 4.2299 H 0 0 0 0 0 0 -0.6509 -3.5101 0.2167 H 0 0 0 0 0 0 1.8924 -1.5843 -1.2525 H 0 0 0 0 0 0 -1.4125 -3.3541 -1.9274 H 0 0 0 0 0 0 -1.2299 -5.5353 -3.2826 H 0 0 0 0 0 0 1.2957 -6.3445 -3.5333 H 0 0 0 0 0 0 -5.1419 -5.6064 -2.5189 H 0 0 0 0 0 0 -4.0633 -6.7229 -4.4514 H 0 0 0 0 0 0 -2.2988 -8.4415 -4.0784 H 0 0 0 0 0 0 -1.6124 -9.0352 -1.7594 H 0 0 0 0 0 0 -2.6929 -7.9302 0.1814 H 0 0 0 0 0 0 -6.4752 -7.6938 -0.9344 H 0 0 0 0 0 0 -7.6614 -7.3383 0.3079 H 0 0 0 0 0 0 -7.7114 -5.0425 -0.9711 H 0 0 0 0 0 0 -8.2140 -8.4759 -2.1161 H 0 0 0 0 0 0 -9.6947 -9.0672 -3.9813 H 0 0 0 0 0 0 -10.8482 -7.3021 -5.2829 H 0 0 0 0 0 0 -8.3329 -3.6125 -1.9584 H 0 0 0 0 0 0 -9.4981 -1.8999 -3.2772 H 0 0 0 0 0 0 -10.9935 -2.5551 -5.1532 H 0 0 0 0 0 0 -11.3170 -4.9495 -5.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 2 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 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 18 26 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 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC03968487 > 2_S_14_4_1_3 > 25.0973 > 0.000112509 > 1 > 2_S_14_4_1_3 $$$$ ZINC03968497 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -7.4822 8.5167 -0.7730 C 0 0 0 0 0 0 -8.7055 9.2222 -0.2989 C 0 0 0 0 0 0 -9.1493 10.5119 -0.3754 C 0 0 0 0 0 0 -10.4151 10.5370 0.2756 C 0 0 0 0 0 0 -10.6604 9.2623 0.7072 C 0 0 0 0 0 0 -9.6143 8.4543 0.3587 O 0 0 0 0 0 0 -11.8038 8.7242 1.4264 C 0 0 0 0 0 0 -11.9963 7.5137 1.8310 N 0 0 0 0 0 0 -11.0561 6.5660 1.5944 N 0 0 0 0 0 0 -11.1375 5.2805 1.9648 C 0 0 0 0 0 0 -12.1023 4.8078 2.5628 O 0 0 0 0 0 0 -9.9435 4.3875 1.6270 C 0 0 0 0 0 0 -8.8378 5.0552 0.3342 S 0 0 0 0 0 0 -7.5873 3.8123 0.3608 C 0 0 0 0 0 0 -7.5721 2.7442 1.1675 N 0 0 0 0 0 0 -6.3985 2.0552 0.8811 N 0 0 0 0 0 0 -5.7974 2.7490 -0.0890 C 0 0 0 0 0 0 -6.5017 3.8395 -0.4277 N 0 0 0 0 0 0 -6.1564 4.8148 -1.3893 C 0 0 0 0 0 0 -5.0181 5.6269 -1.1957 C 0 0 0 0 0 0 -4.6616 6.5852 -2.1641 C 0 0 0 0 0 0 -5.4416 6.7360 -3.3272 C 0 0 0 0 0 0 -6.5785 5.9274 -3.5228 C 0 0 0 0 0 0 -6.9357 4.9670 -2.5563 C 0 0 0 0 0 0 -4.4718 2.3930 -0.6806 C 0 0 0 0 0 0 -3.3765 2.8511 0.1589 N 0 0 0 0 0 0 -2.0624 2.9305 -0.1372 C 0 0 0 0 0 0 -1.6002 2.5898 -1.4289 C 0 0 0 0 0 0 -0.2326 2.6705 -1.7468 C 0 0 0 0 0 0 0.6926 3.0940 -0.7774 C 0 0 0 0 0 0 0.2516 3.4395 0.5151 C 0 0 0 0 0 0 -1.1287 3.3611 0.8453 C 0 0 0 0 0 0 -1.5347 3.7214 2.1550 C 0 0 0 0 0 0 -0.5908 4.1448 3.1106 C 0 0 0 0 0 0 0.7724 4.2158 2.7724 C 0 0 0 0 0 0 1.1924 3.8642 1.4766 C 0 0 0 0 0 0 -6.9358 8.0814 0.0637 H 0 0 0 0 0 0 -7.7468 7.7093 -1.4553 H 0 0 0 0 0 0 -6.8127 9.1971 -1.2988 H 0 0 0 0 0 0 -8.6295 11.3356 -0.8434 H 0 0 0 0 0 0 -11.0688 11.3863 0.4113 H 0 0 0 0 0 0 -12.5863 9.4521 1.6421 H 0 0 0 0 0 0 -10.2365 6.8793 1.0857 H 0 0 0 0 0 0 -10.3145 3.4116 1.3121 H 0 0 0 0 0 0 -9.3759 4.2331 2.5449 H 0 0 0 0 0 0 -4.4088 5.5102 -0.3100 H 0 0 0 0 0 0 -3.7859 7.2007 -2.0152 H 0 0 0 0 0 0 -5.1665 7.4707 -4.0709 H 0 0 0 0 0 0 -7.1770 6.0428 -4.4151 H 0 0 0 0 0 0 -7.8088 4.3493 -2.7133 H 0 0 0 0 0 0 -4.3955 2.8164 -1.6823 H 0 0 0 0 0 0 -4.4169 1.3086 -0.7852 H 0 0 0 0 0 0 -3.6254 2.9263 1.1355 H 0 0 0 0 0 0 -2.2818 2.2567 -2.1962 H 0 0 0 0 0 0 0.1071 2.4046 -2.7370 H 0 0 0 0 0 0 1.7414 3.1517 -1.0307 H 0 0 0 0 0 0 -2.5718 3.6807 2.4488 H 0 0 0 0 0 0 -0.9144 4.4147 4.1055 H 0 0 0 0 0 0 1.4962 4.5397 3.5064 H 0 0 0 0 0 0 2.2415 3.9219 1.2252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 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 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 25 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 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 56 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03968497 > 18.7501 > 7.26175e-05 > 1 $$$$ ZINC03968505 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.3128 1.4871 -1.3260 C 0 0 0 0 0 0 3.3163 2.2533 -0.6665 O 0 0 0 0 0 0 2.1607 1.6142 -0.2652 C 0 0 0 0 0 0 1.9977 0.2059 -0.2796 C 0 0 0 0 0 0 0.7887 -0.3919 0.1325 C 0 0 0 0 0 0 -0.2687 0.4302 0.5746 C 0 0 0 0 0 0 -0.1207 1.8278 0.5998 C 0 0 0 0 0 0 1.0911 2.4197 0.1903 C 0 0 0 0 0 0 1.2073 3.7853 0.2261 O 0 0 0 0 0 0 1.9655 4.2649 1.3260 C 0 0 0 0 0 0 1.8688 5.7729 1.4612 C 0 0 0 0 0 0 2.9907 6.5257 1.8678 C 0 0 0 0 0 0 2.8909 7.9237 2.0133 C 0 0 0 0 0 0 1.6673 8.5733 1.7585 C 0 0 0 0 0 0 0.5430 7.8242 1.3602 C 0 0 0 0 0 0 0.6433 6.4268 1.2149 C 0 0 0 0 0 0 -1.6389 2.9853 1.2656 Br 0 0 0 0 0 0 0.6819 -1.8612 0.1170 C 0 0 0 0 0 0 -0.3068 -2.6474 -0.3706 C 0 0 0 0 0 0 -0.3794 -4.0852 -0.2800 C 0 0 0 0 0 0 0.5237 -4.9233 0.2572 C 0 0 0 0 0 0 -1.5496 -4.4516 -0.8730 N 0 0 0 0 0 0 -1.7060 -5.3520 -1.3091 H 0 0 0 0 0 0 -2.1874 -3.3388 -1.4025 N 0 0 0 0 0 0 -1.4792 -2.2125 -1.1353 C 0 0 0 0 0 0 -1.7644 -1.0709 -1.4985 O 0 0 0 0 0 0 -3.3879 -3.4980 -2.1614 C 0 0 0 0 0 0 -4.3364 -2.4561 -2.2992 C 0 0 0 0 0 0 -5.5208 -2.6615 -3.0342 C 0 0 0 0 0 0 -5.7746 -3.9118 -3.6313 C 0 0 0 0 0 0 -4.8452 -4.9646 -3.4994 C 0 0 0 0 0 0 -3.6598 -4.7461 -2.7687 C 0 0 0 0 0 0 -5.1063 -6.3083 -4.1212 C 0 0 0 0 0 0 -4.2576 -7.2141 -3.9553 O 0 0 0 0 0 0 3.9099 0.9744 -2.2009 H 0 0 0 0 0 0 5.1062 2.1505 -1.6699 H 0 0 0 0 0 0 4.7632 0.7566 -0.6530 H 0 0 0 0 0 0 2.7926 -0.4430 -0.6129 H 0 0 0 0 0 0 -1.2028 -0.0055 0.8972 H 0 0 0 0 0 0 1.6054 3.8182 2.2546 H 0 0 0 0 0 0 3.0114 3.9774 1.2126 H 0 0 0 0 0 0 3.9308 6.0320 2.0661 H 0 0 0 0 0 0 3.7532 8.4973 2.3203 H 0 0 0 0 0 0 1.5899 9.6451 1.8689 H 0 0 0 0 0 0 -0.3978 8.3183 1.1652 H 0 0 0 0 0 0 -0.2208 5.8520 0.9108 H 0 0 0 0 0 0 1.4850 -2.3543 0.6408 H 0 0 0 0 0 0 1.4401 -4.5710 0.7053 H 0 0 0 0 0 0 0.3565 -5.9910 0.2575 H 0 0 0 0 0 0 -4.1737 -1.4930 -1.8401 H 0 0 0 0 0 0 -6.2397 -1.8632 -3.1378 H 0 0 0 0 0 0 -6.6823 -4.0815 -4.1938 H 0 0 0 0 0 0 -2.9658 -5.5692 -2.6989 H 0 0 0 0 0 0 -6.1594 -6.4756 -4.7746 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 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 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 18 19 2 0 0 0 18 47 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03968505 > 57.1087 > 4.98797e-05 > 1 $$$$ ZINC03968522 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.0667 3.5347 1.6050 C 0 0 0 0 0 0 -0.7308 3.8482 0.9520 C 0 0 0 0 0 0 -0.7074 4.3214 -0.3771 C 0 0 0 0 0 0 0.5167 4.6044 -1.0110 C 0 0 0 0 0 0 1.7256 4.4119 -0.3180 C 0 0 0 0 0 0 1.7101 3.9404 1.0081 C 0 0 0 0 0 0 0.4846 3.6598 1.6526 C 0 0 0 0 0 0 0.4539 3.2225 2.9236 N 0 0 0 0 0 0 1.5595 2.8592 3.7928 C 0 0 0 0 0 0 1.1158 2.6148 5.2021 C 0 0 0 0 0 0 -0.1460 2.3577 5.5736 N 0 0 0 0 0 0 -0.1141 2.2393 6.9565 N 0 0 0 0 0 0 1.1608 2.4298 7.3231 C 0 0 0 0 0 0 1.9401 2.6603 6.2568 N 0 0 0 0 0 0 3.3282 2.9113 6.2390 C 0 0 0 0 0 0 4.2089 1.9569 5.6863 C 0 0 0 0 0 0 5.5932 2.2143 5.6501 C 0 0 0 0 0 0 6.0994 3.4239 6.1648 C 0 0 0 0 0 0 5.2217 4.3766 6.7180 C 0 0 0 0 0 0 3.8374 4.1215 6.7556 C 0 0 0 0 0 0 1.7724 2.3912 8.9788 S 0 0 0 0 0 0 0.2982 1.8170 9.8898 C 0 0 1 0 0 0 -0.2802 1.1457 9.2556 H 0 0 0 0 0 0 0.7489 0.9786 11.1007 C 0 0 0 0 0 0 -0.6288 2.9745 10.3082 C 0 0 0 0 0 0 -0.8158 3.2154 11.5020 O 0 0 0 0 0 0 -1.2101 3.6871 9.3297 N 0 0 0 0 0 0 -2.1375 4.6542 9.5557 N 0 0 0 0 0 0 -2.5274 5.4338 8.6068 C 0 0 0 0 0 0 -1.9365 5.5639 7.2629 C 0 0 0 0 0 0 -2.7966 5.6719 6.1512 C 0 0 0 0 0 0 -2.2678 5.8579 4.8608 C 0 0 0 0 0 0 -0.8762 5.9520 4.6733 C 0 0 0 0 0 0 0.0013 5.8663 5.7815 C 0 0 0 0 0 0 -0.5403 5.6646 7.0675 C 0 0 0 0 0 0 1.3714 5.9612 5.6833 O 0 0 0 0 0 0 1.9102 6.5150 4.4905 C 0 0 0 0 0 0 -2.1926 4.1180 2.5160 H 0 0 0 0 0 0 -2.9008 3.7623 0.9415 H 0 0 0 0 0 0 -2.1201 2.4765 1.8629 H 0 0 0 0 0 0 -1.6298 4.4661 -0.9204 H 0 0 0 0 0 0 0.5277 4.9647 -2.0297 H 0 0 0 0 0 0 2.6665 4.6249 -0.8037 H 0 0 0 0 0 0 2.6516 3.8015 1.5168 H 0 0 0 0 0 0 -0.4479 3.0714 3.3619 H 0 0 0 0 0 0 2.0354 1.9545 3.4133 H 0 0 0 0 0 0 2.3094 3.6497 3.7910 H 0 0 0 0 0 0 3.8284 1.0243 5.2948 H 0 0 0 0 0 0 6.2683 1.4817 5.2313 H 0 0 0 0 0 0 7.1622 3.6194 6.1403 H 0 0 0 0 0 0 5.6093 5.3027 7.1176 H 0 0 0 0 0 0 3.1693 4.8560 7.1832 H 0 0 0 0 0 0 -0.1074 0.6037 11.6631 H 0 0 0 0 0 0 1.3381 0.1180 10.7852 H 0 0 0 0 0 0 1.3596 1.5692 11.7848 H 0 0 0 0 0 0 -1.0179 3.4627 8.3588 H 0 0 0 0 0 0 -3.3827 6.0764 8.8183 H 0 0 0 0 0 0 -3.8676 5.6106 6.2835 H 0 0 0 0 0 0 -2.9320 5.9328 4.0124 H 0 0 0 0 0 0 -0.5049 6.0829 3.6678 H 0 0 0 0 0 0 0.1272 5.6149 7.9158 H 0 0 0 0 0 0 1.7368 5.8721 3.6278 H 0 0 0 0 0 0 1.4928 7.5023 4.2876 H 0 0 0 0 0 0 2.9884 6.6275 4.6027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 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 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 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03968522 > 22_S_21_25_24_23 > 8.21489 > 0.000120086 > 1 > 22_S_21_25_24_23 $$$$ ZINC03968523 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 5.2401 -1.2138 6.0201 C 0 0 0 0 0 0 4.4562 -1.5348 4.7581 C 0 0 0 0 0 0 5.1498 -1.6935 3.5395 C 0 0 0 0 0 0 4.4506 -1.9906 2.3551 C 0 0 0 0 0 0 3.0514 -2.1309 2.3843 C 0 0 0 0 0 0 2.3526 -1.9742 3.5961 C 0 0 0 0 0 0 3.0476 -1.6756 4.7898 C 0 0 0 0 0 0 2.3964 -1.5178 5.9568 N 0 0 0 0 0 0 0.9829 -1.7121 6.2366 C 0 0 0 0 0 0 0.6065 -1.1388 7.5648 C 0 0 0 0 0 0 0.8209 -1.7491 8.7331 N 0 0 0 0 0 0 0.3717 -0.8667 9.7086 N 0 0 0 0 0 0 -0.0625 0.2218 9.0619 C 0 0 0 0 0 0 0.0688 0.0793 7.7332 N 0 0 0 0 0 0 -0.2614 1.0129 6.7246 C 0 0 0 0 0 0 0.7505 1.5542 5.9021 C 0 0 0 0 0 0 0.4178 2.4548 4.8721 C 0 0 0 0 0 0 -0.9255 2.8245 4.6653 C 0 0 0 0 0 0 -1.9368 2.2927 5.4891 C 0 0 0 0 0 0 -1.6067 1.3864 6.5157 C 0 0 0 0 0 0 -0.7114 1.6797 9.8194 S 0 0 0 0 0 0 -0.1615 1.4427 11.5526 C 0 0 2 0 0 0 0.7703 0.8773 11.5482 H 0 0 0 0 0 0 -1.2121 0.6474 12.3491 C 0 0 0 0 0 0 0.2067 2.7660 12.2450 C 0 0 0 0 0 0 0.1967 2.8553 13.4721 O 0 0 0 0 0 0 0.5441 3.7819 11.4382 N 0 0 0 0 0 0 0.9195 5.0227 11.8406 N 0 0 0 0 0 0 1.1608 5.9254 10.9514 C 0 0 0 0 0 0 0.9571 5.7779 9.4972 C 0 0 0 0 0 0 -0.2617 5.2987 8.9670 C 0 0 0 0 0 0 -0.4208 5.1539 7.5771 C 0 0 0 0 0 0 0.6298 5.4981 6.7062 C 0 0 0 0 0 0 1.8530 5.9941 7.2205 C 0 0 0 0 0 0 1.9980 6.1355 8.6154 C 0 0 0 0 0 0 2.9321 6.3513 6.4426 O 0 0 0 0 0 0 2.8288 6.1845 5.0360 C 0 0 0 0 0 0 5.1110 -2.0059 6.7582 H 0 0 0 0 0 0 6.3063 -1.1176 5.8148 H 0 0 0 0 0 0 4.8961 -0.2739 6.4526 H 0 0 0 0 0 0 6.2245 -1.5893 3.5064 H 0 0 0 0 0 0 4.9880 -2.1123 1.4254 H 0 0 0 0 0 0 2.5124 -2.3609 1.4771 H 0 0 0 0 0 0 1.2800 -2.0904 3.5878 H 0 0 0 0 0 0 2.9661 -1.4521 6.7894 H 0 0 0 0 0 0 0.3671 -1.2621 5.4579 H 0 0 0 0 0 0 0.7612 -2.7801 6.2428 H 0 0 0 0 0 0 1.7832 1.2688 6.0479 H 0 0 0 0 0 0 1.1954 2.8576 4.2393 H 0 0 0 0 0 0 -1.1809 3.5144 3.8734 H 0 0 0 0 0 0 -2.9677 2.5749 5.3304 H 0 0 0 0 0 0 -2.3889 0.9767 7.1391 H 0 0 0 0 0 0 -1.4132 -0.3177 11.8848 H 0 0 0 0 0 0 -0.8727 0.4512 13.3671 H 0 0 0 0 0 0 -2.1540 1.1926 12.4140 H 0 0 0 0 0 0 0.5004 3.6318 10.4397 H 0 0 0 0 0 0 1.5623 6.8788 11.2970 H 0 0 0 0 0 0 -1.0808 5.0417 9.6251 H 0 0 0 0 0 0 -1.3510 4.7769 7.1770 H 0 0 0 0 0 0 0.4702 5.3723 5.6465 H 0 0 0 0 0 0 2.9327 6.5100 9.0080 H 0 0 0 0 0 0 3.7631 6.4939 4.5676 H 0 0 0 0 0 0 2.6565 5.1407 4.7698 H 0 0 0 0 0 0 2.0315 6.8012 4.6191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 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 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 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 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03968523 > 22_R_21_25_24_23 > 16.4984 > 0.000140845 > 1 > 22_R_21_25_24_23 $$$$ ZINC03968538 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.1710 1.6528 -5.7487 C 0 0 0 0 0 0 7.4756 0.3654 -4.9814 C 0 0 0 0 0 0 6.5977 0.2937 -3.8676 O 0 0 0 0 0 0 6.6427 -0.8268 -3.0638 C 0 0 0 0 0 0 7.5894 -1.8685 -3.2234 C 0 0 0 0 0 0 7.5755 -3.0020 -2.3844 C 0 0 0 0 0 0 6.6188 -3.0773 -1.3520 C 0 0 0 0 0 0 5.6801 -2.0449 -1.1790 C 0 0 0 0 0 0 5.6810 -0.9147 -2.0324 C 0 0 0 0 0 0 4.7873 0.1302 -1.9216 O 0 0 0 0 0 0 3.7708 0.0612 -0.9303 C 0 0 0 0 0 0 2.8486 1.2684 -0.9553 C 0 0 0 0 0 0 1.9315 1.4649 0.0988 C 0 0 0 0 0 0 1.0615 2.5731 0.0874 C 0 0 0 0 0 0 1.1023 3.4895 -0.9811 C 0 0 0 0 0 0 2.0125 3.2962 -2.0382 C 0 0 0 0 0 0 2.8822 2.1880 -2.0266 C 0 0 0 0 0 0 6.5661 -4.6649 -0.1009 Br 0 0 0 0 0 0 8.5648 -4.0763 -2.5593 C 0 0 0 0 0 0 8.9610 -4.6820 -3.7024 C 0 0 0 0 0 0 8.4653 -4.5932 -5.0584 C 0 0 0 0 0 0 7.3014 -4.0863 -5.5000 C 0 0 0 0 0 0 9.3677 -5.2582 -5.8350 N 0 0 0 0 0 0 9.1100 -5.7124 -6.7024 H 0 0 0 0 0 0 10.3190 -5.8820 -5.0359 N 0 0 0 0 0 0 10.1051 -5.5870 -3.7291 C 0 0 0 0 0 0 10.7569 -5.9833 -2.7610 O 0 0 0 0 0 0 11.2942 -6.7462 -5.6255 C 0 0 0 0 0 0 12.5203 -7.0487 -4.9849 C 0 0 0 0 0 0 13.4663 -7.8854 -5.6095 C 0 0 0 0 0 0 13.2027 -8.4221 -6.8846 C 0 0 0 0 0 0 11.9911 -8.1269 -7.5433 C 0 0 0 0 0 0 11.0481 -7.2948 -6.9064 C 0 0 0 0 0 0 11.7000 -8.6829 -8.9094 C 0 0 0 0 0 0 10.6164 -8.3759 -9.4568 O 0 0 0 0 0 0 7.8228 1.7533 -6.6166 H 0 0 0 0 0 0 6.1391 1.6608 -6.0999 H 0 0 0 0 0 0 7.3165 2.5274 -5.1145 H 0 0 0 0 0 0 8.5144 0.3747 -4.6477 H 0 0 0 0 0 0 7.3333 -0.4948 -5.6379 H 0 0 0 0 0 0 8.3438 -1.8243 -3.9937 H 0 0 0 0 0 0 4.9671 -2.1509 -0.3776 H 0 0 0 0 0 0 4.2250 -0.0002 0.0600 H 0 0 0 0 0 0 3.1611 -0.8310 -1.0814 H 0 0 0 0 0 0 1.8945 0.7640 0.9200 H 0 0 0 0 0 0 0.3625 2.7194 0.8979 H 0 0 0 0 0 0 0.4356 4.3396 -0.9912 H 0 0 0 0 0 0 2.0454 3.9965 -2.8602 H 0 0 0 0 0 0 3.5763 2.0473 -2.8435 H 0 0 0 0 0 0 9.1144 -4.3189 -1.6595 H 0 0 0 0 0 0 6.5754 -3.6422 -4.8377 H 0 0 0 0 0 0 7.0389 -4.1341 -6.5471 H 0 0 0 0 0 0 12.7569 -6.6404 -4.0146 H 0 0 0 0 0 0 14.3982 -8.1137 -5.1152 H 0 0 0 0 0 0 13.9235 -9.0618 -7.3747 H 0 0 0 0 0 0 10.1292 -7.0995 -7.4367 H 0 0 0 0 0 0 12.5487 -9.4248 -9.4513 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03968538 > 47.484 > 8.66275e-05 > 1 $$$$ ZINC03968539 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.7051 0.6326 -6.2873 C 0 0 0 0 0 0 6.3549 -0.3825 -5.3459 C 0 0 0 0 0 0 5.9134 -0.1095 -4.0233 O 0 0 0 0 0 0 6.2078 -1.0310 -3.0403 C 0 0 0 0 0 0 7.1929 -2.0377 -3.1876 C 0 0 0 0 0 0 7.4412 -2.9763 -2.1642 C 0 0 0 0 0 0 6.7093 -2.8776 -0.9625 C 0 0 0 0 0 0 5.7419 -1.8704 -0.7975 C 0 0 0 0 0 0 5.4813 -0.9403 -1.8326 C 0 0 0 0 0 0 4.5451 0.0688 -1.7394 O 0 0 0 0 0 0 3.7202 0.1332 -0.5840 C 0 0 0 0 0 0 2.7024 1.2585 -0.6595 C 0 0 0 0 0 0 2.0214 1.6631 0.5081 C 0 0 0 0 0 0 1.0650 2.6962 0.4515 C 0 0 0 0 0 0 0.7818 3.3274 -0.7752 C 0 0 0 0 0 0 1.4542 2.9237 -1.9449 C 0 0 0 0 0 0 2.4103 1.8907 -1.8879 C 0 0 0 0 0 0 7.0338 -4.1732 0.5570 Br 0 0 0 0 0 0 8.4593 -4.0345 -2.3123 C 0 0 0 0 0 0 8.7185 -4.8546 -3.3596 C 0 0 0 0 0 0 9.8000 -5.8057 -3.4477 C 0 0 0 0 0 0 10.7191 -6.0990 -2.5119 C 0 0 0 0 0 0 9.7076 -6.3768 -4.6801 N 0 0 0 0 0 0 10.1370 -7.2465 -4.9710 H 0 0 0 0 0 0 8.5914 -5.9060 -5.3532 N 0 0 0 0 0 0 7.9461 -4.9782 -4.6012 C 0 0 0 0 0 0 6.9137 -4.3829 -4.9130 O 0 0 0 0 0 0 8.2687 -6.4242 -6.6468 C 0 0 0 0 0 0 6.9554 -6.3790 -7.1752 C 0 0 0 0 0 0 6.6732 -6.9342 -8.4388 C 0 0 0 0 0 0 7.6959 -7.5529 -9.1831 C 0 0 0 0 0 0 9.0086 -7.6171 -8.6714 C 0 0 0 0 0 0 9.2842 -7.0439 -7.4128 C 0 0 0 0 0 0 10.1041 -8.2953 -9.4459 C 0 0 0 0 0 0 11.2398 -8.3736 -8.9248 O 0 0 0 0 0 0 4.6183 0.5576 -6.2472 H 0 0 0 0 0 0 5.9827 1.6506 -6.0143 H 0 0 0 0 0 0 6.0163 0.4619 -7.3178 H 0 0 0 0 0 0 7.4406 -0.2970 -5.4087 H 0 0 0 0 0 0 6.0740 -1.3940 -5.6463 H 0 0 0 0 0 0 7.7743 -2.1084 -4.0932 H 0 0 0 0 0 0 5.2117 -1.8385 0.1401 H 0 0 0 0 0 0 4.3386 0.2896 0.3013 H 0 0 0 0 0 0 3.1765 -0.8045 -0.4588 H 0 0 0 0 0 0 2.2328 1.1806 1.4512 H 0 0 0 0 0 0 0.5480 3.0035 1.3488 H 0 0 0 0 0 0 0.0486 4.1195 -0.8203 H 0 0 0 0 0 0 1.2383 3.4040 -2.8882 H 0 0 0 0 0 0 2.9205 1.5852 -2.7911 H 0 0 0 0 0 0 9.1319 -4.0935 -1.4716 H 0 0 0 0 0 0 10.7329 -5.6136 -1.5479 H 0 0 0 0 0 0 11.4837 -6.8392 -2.6989 H 0 0 0 0 0 0 6.1453 -5.9315 -6.6209 H 0 0 0 0 0 0 5.6706 -6.8956 -8.8365 H 0 0 0 0 0 0 7.4881 -7.9903 -10.1498 H 0 0 0 0 0 0 10.3030 -7.0929 -7.0582 H 0 0 0 0 0 0 9.8406 -8.7664 -10.5741 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03968539 > 47.7763 > 6.88371e-05 > 1 $$$$ ZINC03968632 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.2580 -4.8098 6.0250 C 0 0 0 0 0 0 -1.5308 -3.6148 5.7857 O 0 0 0 0 0 0 -1.7514 -2.9342 4.6058 C 0 0 0 0 0 0 -2.6703 -3.3613 3.6148 C 0 0 0 0 0 0 -2.8463 -2.6193 2.4331 C 0 0 0 0 0 0 -2.1079 -1.4397 2.2241 C 0 0 0 0 0 0 -1.1916 -1.0088 3.2042 C 0 0 0 0 0 0 -1.0067 -1.7497 4.3989 C 0 0 0 0 0 0 -0.1262 -1.3824 5.3958 O 0 0 0 0 0 0 0.6382 -0.1991 5.2251 C 0 0 0 0 0 0 -2.2916 -0.6422 0.9474 C 0 0 0 0 0 0 -1.3252 -1.0966 -0.1557 C 0 0 0 0 0 0 -1.5128 -0.3133 -1.3717 N 0 0 0 0 0 0 -0.8213 -0.5226 -2.5054 C 0 0 0 0 0 0 0.0228 -1.4146 -2.5563 O 0 0 0 0 0 0 -1.1881 0.3701 -3.6104 C 0 0 0 0 0 0 -0.4429 0.6020 -4.7197 C 0 0 0 0 0 0 0.8756 0.1714 -5.1296 C 0 0 0 0 0 0 1.9468 -0.2273 -4.3749 C 0 0 0 0 0 0 2.9889 -0.5390 -5.2224 N 0 0 0 0 0 0 2.6287 -0.3369 -6.5071 N 0 0 0 0 0 0 1.3653 0.0588 -6.4695 C 0 0 0 0 0 0 0.6692 0.3241 -7.7347 C 0 0 0 0 0 0 -0.6692 -0.0870 -7.9212 C 0 0 0 0 0 0 -1.3380 0.1803 -9.1322 C 0 0 0 0 0 0 -0.6713 0.8599 -10.1694 C 0 0 0 0 0 0 0.6651 1.2673 -9.9961 C 0 0 0 0 0 0 1.3315 0.9986 -8.7842 C 0 0 0 0 0 0 4.2908 -0.9962 -4.8904 C 0 0 0 0 0 0 4.5373 -1.6062 -3.6388 C 0 0 0 0 0 0 5.8307 -2.0561 -3.3071 C 0 0 0 0 0 0 6.8885 -1.9017 -4.2232 C 0 0 0 0 0 0 6.6515 -1.3004 -5.4738 C 0 0 0 0 0 0 5.3584 -0.8512 -5.8065 C 0 0 0 0 0 0 -2.4523 1.0253 -3.5068 C 0 0 0 0 0 0 -3.4669 1.5657 -3.3701 N 0 0 0 0 0 0 -3.3322 -4.6233 6.0568 H 0 0 0 0 0 0 -2.0423 -5.5661 5.2693 H 0 0 0 0 0 0 -1.9665 -5.2189 6.9923 H 0 0 0 0 0 0 -3.2546 -4.2596 3.7376 H 0 0 0 0 0 0 -3.5503 -2.9636 1.6890 H 0 0 0 0 0 0 -0.6351 -0.1033 3.0201 H 0 0 0 0 0 0 1.2760 -0.0558 6.0972 H 0 0 0 0 0 0 1.2866 -0.2660 4.3506 H 0 0 0 0 0 0 -0.0017 0.6799 5.1375 H 0 0 0 0 0 0 -2.1451 0.4163 1.1680 H 0 0 0 0 0 0 -3.3246 -0.7459 0.6116 H 0 0 0 0 0 0 -1.4815 -2.1544 -0.3770 H 0 0 0 0 0 0 -0.2927 -0.9951 0.1840 H 0 0 0 0 0 0 -2.2143 0.4132 -1.3441 H 0 0 0 0 0 0 -0.9227 1.2706 -5.4214 H 0 0 0 0 0 0 2.0638 -0.3000 -3.3052 H 0 0 0 0 0 0 -1.1833 -0.6230 -7.1371 H 0 0 0 0 0 0 -2.3606 -0.1412 -9.2676 H 0 0 0 0 0 0 -1.1821 1.0630 -11.0997 H 0 0 0 0 0 0 1.1817 1.7833 -10.7924 H 0 0 0 0 0 0 2.3586 1.3092 -8.6547 H 0 0 0 0 0 0 3.7376 -1.7495 -2.9277 H 0 0 0 0 0 0 6.0098 -2.5252 -2.3504 H 0 0 0 0 0 0 7.8799 -2.2488 -3.9694 H 0 0 0 0 0 0 7.4597 -1.1845 -6.1812 H 0 0 0 0 0 0 5.1873 -0.3921 -6.7696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 3 0 0 0 M END > ZINC03968632 > 41.1029 > 8.13478e-05 > 1 $$$$ ZINC03968724 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.7106 -6.4103 -0.1529 C 0 0 0 0 0 0 1.2792 -4.9545 0.0317 C 0 0 0 0 0 0 2.4472 -4.1527 0.1093 O 0 0 0 0 0 0 2.3042 -2.7896 0.2772 C 0 0 0 0 0 0 1.0498 -2.1361 0.3765 C 0 0 0 0 0 0 0.9630 -0.7395 0.5477 C 0 0 0 0 0 0 2.1551 0.0104 0.6227 C 0 0 0 0 0 0 3.4056 -0.6248 0.5256 C 0 0 0 0 0 0 3.4916 -2.0278 0.3536 C 0 0 0 0 0 0 4.6830 -2.7158 0.2517 O 0 0 0 0 0 0 5.9013 -1.9883 0.3439 C 0 0 0 0 0 0 7.1370 -2.8747 0.2258 C 0 0 0 0 0 0 6.9789 -4.2677 0.0448 C 0 0 0 0 0 0 8.0993 -5.1105 -0.0678 C 0 0 0 0 0 0 9.3948 -4.5695 -0.0006 C 0 0 0 0 0 0 9.5731 -3.1835 0.1797 C 0 0 0 0 0 0 8.4460 -2.3255 0.2943 C 0 0 0 0 0 0 8.6631 -0.9376 0.4749 C 0 0 0 0 0 0 9.9698 -0.4169 0.5396 C 0 0 0 0 0 0 11.0783 -1.2748 0.4249 C 0 0 0 0 0 0 10.8796 -2.6559 0.2452 C 0 0 0 0 0 0 -0.3734 -0.1295 0.6718 C 0 0 0 0 0 0 -0.7327 0.9611 1.3857 C 0 0 0 0 0 0 0.1670 1.6760 2.2375 C 0 0 0 0 0 0 0.9294 2.1499 2.9729 N 0 0 0 0 0 0 -2.1203 1.4047 1.3417 C 0 0 0 0 0 0 -3.0766 0.6293 1.2469 O 0 0 0 0 0 0 -2.2452 2.7393 1.3951 N 0 0 0 0 0 0 -3.3859 3.5747 1.2707 C 0 0 0 0 0 0 -4.6864 3.1253 1.6091 C 0 0 0 0 0 0 -5.7942 3.9839 1.4882 C 0 0 0 0 0 0 -5.6139 5.3023 1.0364 C 0 0 0 0 0 0 -4.3232 5.7611 0.7125 C 0 0 0 0 0 0 -3.1927 4.9191 0.8268 C 0 0 0 0 0 0 -1.8287 5.4837 0.4674 C 0 0 0 0 0 0 -0.8081 4.7639 0.6084 O 0 0 0 0 0 0 2.2952 -6.5288 -1.0653 H 0 0 0 0 0 0 2.3254 -6.7417 0.6841 H 0 0 0 0 0 0 0.8452 -7.0694 -0.2182 H 0 0 0 0 0 0 0.6901 -4.8595 0.9453 H 0 0 0 0 0 0 0.6598 -4.6456 -0.8118 H 0 0 0 0 0 0 0.1284 -2.6948 0.3293 H 0 0 0 0 0 0 2.1328 1.0849 0.7336 H 0 0 0 0 0 0 4.2851 -0.0034 0.5850 H 0 0 0 0 0 0 5.9392 -1.2441 -0.4532 H 0 0 0 0 0 0 5.9426 -1.4718 1.3042 H 0 0 0 0 0 0 5.9903 -4.7014 -0.0092 H 0 0 0 0 0 0 7.9614 -6.1729 -0.2058 H 0 0 0 0 0 0 10.2497 -5.2237 -0.0879 H 0 0 0 0 0 0 7.8373 -0.2488 0.5671 H 0 0 0 0 0 0 10.1194 0.6442 0.6778 H 0 0 0 0 0 0 12.0801 -0.8737 0.4748 H 0 0 0 0 0 0 11.7356 -3.3088 0.1580 H 0 0 0 0 0 0 -1.1438 -0.6164 0.0891 H 0 0 0 0 0 0 -1.3950 3.3080 1.2652 H 0 0 0 0 0 0 -4.8514 2.1221 1.9701 H 0 0 0 0 0 0 -6.7806 3.6291 1.7450 H 0 0 0 0 0 0 -6.4589 5.9675 0.9409 H 0 0 0 0 0 0 -4.1852 6.7775 0.3712 H 0 0 0 0 0 0 -1.7549 6.6556 0.0378 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 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 49 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 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 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03968724 > 38.0821 > 5.31577e-05 > 1 $$$$ ZINC03968725 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0791 -0.1240 5.3612 C 0 0 0 0 0 0 -0.1075 0.8270 5.5168 C 0 0 0 0 0 0 0.2372 2.0763 4.9378 O 0 0 0 0 0 0 -0.5580 3.1167 5.3487 C 0 0 0 0 0 0 -1.9486 3.1118 5.1138 C 0 0 0 0 0 0 -2.7671 4.1550 5.6041 C 0 0 0 0 0 0 -2.1638 5.2444 6.2650 C 0 0 0 0 0 0 -0.7741 5.2631 6.4880 C 0 0 0 0 0 0 0.0250 4.1899 6.0518 C 0 0 0 0 0 0 1.3557 4.1500 6.3670 O 0 0 0 0 0 0 1.5795 3.5505 7.6406 C 0 0 0 0 0 0 3.0313 3.1396 7.8672 C 0 0 0 0 0 0 3.9816 3.3408 6.8408 C 0 0 0 0 0 0 5.3238 2.9585 7.0172 C 0 0 0 0 0 0 5.7324 2.3654 8.2246 C 0 0 0 0 0 0 4.7987 2.1521 9.2584 C 0 0 0 0 0 0 3.4419 2.5380 9.0870 C 0 0 0 0 0 0 2.5302 2.3072 10.1448 C 0 0 0 0 0 0 2.9566 1.7064 11.3438 C 0 0 0 0 0 0 4.3017 1.3276 11.5047 C 0 0 0 0 0 0 5.2212 1.5509 10.4629 C 0 0 0 0 0 0 -4.2391 4.1043 5.5117 C 0 0 0 0 0 0 -5.0752 3.0557 5.7131 C 0 0 0 0 0 0 -6.4692 3.2064 5.4626 C 0 0 0 0 0 0 -7.5889 3.4060 5.2294 N 0 0 0 0 0 0 -4.6708 1.7310 6.1704 C 0 0 0 0 0 0 -5.0862 0.6847 5.6707 O 0 0 0 0 0 0 -3.8301 1.7845 7.2187 N 0 0 0 0 0 0 -2.9984 0.8085 7.8343 C 0 0 0 0 0 0 -3.0534 -0.5661 7.4900 C 0 0 0 0 0 0 -2.1740 -1.4907 8.0818 C 0 0 0 0 0 0 -1.2281 -1.0566 9.0251 C 0 0 0 0 0 0 -1.1710 0.3028 9.3817 C 0 0 0 0 0 0 -2.0479 1.2520 8.8069 C 0 0 0 0 0 0 -1.9194 2.7011 9.2411 C 0 0 0 0 0 0 -2.7859 3.5335 8.8792 O 0 0 0 0 0 0 1.9603 0.2796 5.8611 H 0 0 0 0 0 0 1.3246 -0.2749 4.3105 H 0 0 0 0 0 0 0.8566 -1.0945 5.8042 H 0 0 0 0 0 0 -0.9921 0.4121 5.0325 H 0 0 0 0 0 0 -0.3362 0.9450 6.5764 H 0 0 0 0 0 0 -2.3888 2.2767 4.5917 H 0 0 0 0 0 0 -2.7719 6.0352 6.6780 H 0 0 0 0 0 0 -0.3306 6.0666 7.0555 H 0 0 0 0 0 0 1.2810 4.2559 8.4180 H 0 0 0 0 0 0 0.9568 2.6614 7.7588 H 0 0 0 0 0 0 3.6801 3.7887 5.9052 H 0 0 0 0 0 0 6.0370 3.1192 6.2226 H 0 0 0 0 0 0 6.7638 2.0730 8.3522 H 0 0 0 0 0 0 1.4891 2.5868 10.0602 H 0 0 0 0 0 0 2.2404 1.5427 12.1361 H 0 0 0 0 0 0 4.6252 0.8679 12.4266 H 0 0 0 0 0 0 6.2521 1.2580 10.5928 H 0 0 0 0 0 0 -4.6960 5.0338 5.2061 H 0 0 0 0 0 0 -3.6289 2.7129 7.6182 H 0 0 0 0 0 0 -3.7598 -0.9388 6.7662 H 0 0 0 0 0 0 -2.2253 -2.5332 7.8068 H 0 0 0 0 0 0 -0.5466 -1.7597 9.4800 H 0 0 0 0 0 0 -0.4433 0.6345 10.1090 H 0 0 0 0 0 0 -0.9412 3.0345 9.9457 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 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 49 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 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 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03968725 > 32.2352 > 0.000110034 > 1 $$$$ ZINC03968741 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.2521 -7.1587 -1.4170 C 0 0 0 0 0 0 2.0045 -6.6719 -0.9463 O 0 0 0 0 0 0 0.9125 -7.5141 -0.9806 C 0 0 0 0 0 0 0.9747 -8.8601 -1.4188 C 0 0 0 0 0 0 -0.1849 -9.6553 -1.4473 C 0 0 0 0 0 0 -1.4172 -9.1182 -1.0369 C 0 0 0 0 0 0 -1.4990 -7.7852 -0.5756 C 0 0 0 0 0 0 -0.3302 -6.9857 -0.5541 C 0 0 0 0 0 0 -0.4061 -5.6819 -0.1301 O 0 0 0 0 0 0 0.0787 -5.4773 1.1920 C 0 0 0 0 0 0 -0.1107 -4.0481 1.6883 C 0 0 0 0 0 0 -0.6874 -3.0839 0.8305 C 0 0 0 0 0 0 -0.8770 -1.7587 1.2618 C 0 0 0 0 0 0 -0.4906 -1.3802 2.5589 C 0 0 0 0 0 0 0.0879 -2.3261 3.4280 C 0 0 0 0 0 0 0.2831 -3.6670 2.9997 C 0 0 0 0 0 0 0.8686 -4.5901 3.9004 C 0 0 0 0 0 0 1.2489 -4.1885 5.1954 C 0 0 0 0 0 0 1.0504 -2.8591 5.6092 C 0 0 0 0 0 0 0.4709 -1.9298 4.7263 C 0 0 0 0 0 0 -2.7922 -7.2115 -0.1448 C 0 0 0 0 0 0 -3.6404 -7.7604 0.6579 N 0 0 0 0 0 0 -3.3177 -8.9183 1.2884 N 0 0 0 0 0 0 -4.1356 -9.6148 2.0908 C 0 0 0 0 0 0 -5.2897 -9.2757 2.3431 O 0 0 0 0 0 0 -3.5734 -10.8927 2.7110 C 0 0 0 0 0 0 -1.9657 -11.4307 2.0306 S 0 0 0 0 0 0 -1.7451 -12.8762 3.0029 C 0 0 0 0 0 0 -2.5541 -13.3392 3.9652 N 0 0 0 0 0 0 -1.9045 -14.4819 4.3844 C 0 0 0 0 0 0 -2.2130 -15.4442 5.3689 C 0 0 0 0 0 0 -1.3433 -16.5376 5.5873 C 0 0 0 0 0 0 -0.1600 -16.6799 4.8264 C 0 0 0 0 0 0 0.1644 -15.7272 3.8379 C 0 0 0 0 0 0 -0.7150 -14.6505 3.6396 C 0 0 0 0 0 0 -0.6169 -13.6042 2.7445 O 0 0 0 0 0 0 3.1942 -7.4594 -2.4640 H 0 0 0 0 0 0 3.9968 -6.3663 -1.3433 H 0 0 0 0 0 0 3.6048 -7.9984 -0.8167 H 0 0 0 0 0 0 1.9007 -9.3054 -1.7486 H 0 0 0 0 0 0 -0.1307 -10.6774 -1.7943 H 0 0 0 0 0 0 -2.3052 -9.7331 -1.0874 H 0 0 0 0 0 0 -0.4463 -6.1513 1.8715 H 0 0 0 0 0 0 1.1405 -5.7201 1.2432 H 0 0 0 0 0 0 -0.9905 -3.3538 -0.1705 H 0 0 0 0 0 0 -1.3202 -1.0327 0.5958 H 0 0 0 0 0 0 -0.6406 -0.3605 2.8825 H 0 0 0 0 0 0 1.0368 -5.6180 3.6186 H 0 0 0 0 0 0 1.6936 -4.9030 5.8728 H 0 0 0 0 0 0 1.3416 -2.5517 6.6032 H 0 0 0 0 0 0 0.3211 -0.9105 5.0512 H 0 0 0 0 0 0 -3.0384 -6.2236 -0.5359 H 0 0 0 0 0 0 -2.3852 -9.2733 1.1273 H 0 0 0 0 0 0 -4.3044 -11.6899 2.5725 H 0 0 0 0 0 0 -3.4750 -10.7339 3.7852 H 0 0 0 0 0 0 -3.1170 -15.3341 5.9489 H 0 0 0 0 0 0 -1.5856 -17.2725 6.3438 H 0 0 0 0 0 0 0.4971 -17.5217 5.0036 H 0 0 0 0 0 0 1.0621 -15.8152 3.2447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 20 1 0 0 0 15 16 1 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 51 1 0 0 0 21 22 2 0 0 0 21 52 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 28 1 0 0 0 28 36 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M END > ZINC03968741 > 26.8368 > 5.47959e-05 > 1 $$$$ ZINC03968745 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.9031 14.4867 -0.7222 C 0 0 0 0 0 0 -1.1822 13.7296 -1.8764 C 0 0 0 0 0 0 -1.7640 12.4525 -1.7584 C 0 0 0 0 0 0 -2.0602 11.9216 -0.4846 C 0 0 0 0 0 0 -1.7941 12.6910 0.6687 C 0 0 0 0 0 0 -1.2123 13.9681 0.5500 C 0 0 0 0 0 0 -2.6413 10.6615 -0.3702 N 0 0 0 0 0 0 -1.8317 9.6569 -0.2393 C 0 0 0 0 0 0 -2.2969 8.3487 -0.1325 N 0 0 0 0 0 0 -1.3850 7.3573 -0.0484 C 0 0 0 0 0 0 -1.7189 6.1743 -0.0452 O 0 0 0 0 0 0 -0.0149 7.8641 0.0060 C 0 0 0 0 0 0 1.1326 7.1594 0.1307 C 0 0 0 0 0 0 1.3700 5.7267 0.3821 C 0 0 0 0 0 0 2.4157 5.0895 -0.3191 C 0 0 0 0 0 0 2.7119 3.7312 -0.0893 C 0 0 0 0 0 0 1.9701 2.9831 0.8490 C 0 0 0 0 0 0 0.9202 3.6180 1.5468 C 0 0 0 0 0 0 0.6229 4.9771 1.3180 C 0 0 0 0 0 0 2.2983 1.5358 1.1046 C 0 0 0 0 0 0 3.2361 1.0110 0.4622 O 0 0 0 0 0 0 -0.0293 9.6101 -0.1836 S 0 0 0 0 0 0 -3.7459 8.0709 -0.1684 C 0 0 0 0 0 0 -4.2474 7.8627 -1.6077 C 0 0 0 0 0 0 -5.7226 7.6204 -1.6484 C 0 0 0 0 0 0 -6.3431 6.3992 -1.7072 C 0 0 0 0 0 0 -7.7152 6.5930 -1.7253 N 0 0 0 0 0 0 -8.3807 5.8362 -1.7611 H 0 0 0 0 0 0 -8.0194 7.9379 -1.6729 C 0 0 0 0 0 0 -6.7643 8.6114 -1.6194 C 0 0 0 0 0 0 -6.7889 10.0238 -1.5493 C 0 0 0 0 0 0 -8.0084 10.7330 -1.5381 C 0 0 0 0 0 0 -9.2338 10.0406 -1.5962 C 0 0 0 0 0 0 -9.2409 8.6345 -1.6634 C 0 0 0 0 0 0 -0.4576 15.4668 -0.8130 H 0 0 0 0 0 0 -0.9530 14.1284 -2.8537 H 0 0 0 0 0 0 -1.9810 11.8799 -2.6489 H 0 0 0 0 0 0 -2.0346 12.3025 1.6480 H 0 0 0 0 0 0 -1.0062 14.5500 1.4363 H 0 0 0 0 0 0 2.0436 7.7389 0.1252 H 0 0 0 0 0 0 3.0042 5.6375 -1.0388 H 0 0 0 0 0 0 3.5150 3.2459 -0.6255 H 0 0 0 0 0 0 0.3495 3.0460 2.2645 H 0 0 0 0 0 0 -0.1771 5.4341 1.8791 H 0 0 0 0 0 0 -3.9715 7.1823 0.4246 H 0 0 0 0 0 0 -4.3116 8.8688 0.3154 H 0 0 0 0 0 0 -4.0052 8.7353 -2.2154 H 0 0 0 0 0 0 -3.7186 7.0234 -2.0624 H 0 0 0 0 0 0 -5.9077 5.4082 -1.7335 H 0 0 0 0 0 0 -5.8520 10.5592 -1.4991 H 0 0 0 0 0 0 -8.0004 11.8125 -1.4824 H 0 0 0 0 0 0 -10.1655 10.5885 -1.5862 H 0 0 0 0 0 0 -10.1755 8.0975 -1.7045 H 0 0 0 0 0 0 1.6289 0.9076 1.9555 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 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 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 2 0 0 0 20 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 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 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03968745 > 23.1689 > 6.54543e-05 > 1 $$$$ ZINC03968763 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.1589 0.9612 -0.5585 C 0 0 0 0 0 0 1.5295 -0.4170 -0.3503 C 0 0 0 0 0 0 0.9865 -0.8444 -1.5891 O 0 0 0 0 0 0 0.3504 -2.0665 -1.6569 C 0 0 0 0 0 0 0.2155 -2.9442 -0.5527 C 0 0 0 0 0 0 -0.4353 -4.1860 -0.6930 C 0 0 0 0 0 0 -0.9817 -4.5423 -1.9441 C 0 0 0 0 0 0 -0.8549 -3.6775 -3.0458 C 0 0 0 0 0 0 -0.1855 -2.4365 -2.9115 C 0 0 0 0 0 0 -0.0192 -1.5409 -3.9456 O 0 0 0 0 0 0 -0.5816 -1.8429 -5.2169 C 0 0 0 0 0 0 -0.3426 -0.7508 -6.2439 C 0 0 0 0 0 0 -0.6880 -0.9812 -7.5920 C 0 0 0 0 0 0 -0.4860 0.0238 -8.5590 C 0 0 0 0 0 0 0.0611 1.2730 -8.1938 C 0 0 0 0 0 0 0.4039 1.5000 -6.8428 C 0 0 0 0 0 0 0.2033 0.4972 -5.8721 C 0 0 0 0 0 0 0.2732 2.3456 -9.2290 C 0 0 0 0 0 0 0.7594 3.4412 -8.8689 O 0 0 0 0 0 0 -0.5507 -5.0718 0.4803 C 0 0 0 0 0 0 -0.2534 -6.3262 0.5134 N 0 0 0 0 0 0 0.3102 -6.9142 -0.5737 N 0 0 0 0 0 0 0.6425 -8.2106 -0.6537 C 0 0 0 0 0 0 0.4166 -9.0343 0.2322 O 0 0 0 0 0 0 1.2439 -8.6356 -1.9634 C 0 0 0 0 0 0 2.0697 -7.7632 -2.7098 C 0 0 0 0 0 0 2.6296 -8.1921 -3.9276 C 0 0 0 0 0 0 2.3816 -9.4932 -4.4033 C 0 0 0 0 0 0 1.5745 -10.3858 -3.6657 C 0 0 0 0 0 0 1.0126 -9.9443 -2.4415 C 0 0 0 0 0 0 1.3817 -11.6470 -4.1886 O 0 0 0 0 0 0 0.5957 -12.5698 -3.4494 C 0 0 0 0 0 0 3.2559 -10.1070 -6.2595 I 0 0 0 0 0 0 2.9477 0.9189 -1.3101 H 0 0 0 0 0 0 1.4144 1.6808 -0.9005 H 0 0 0 0 0 0 2.5939 1.3397 0.3661 H 0 0 0 0 0 0 2.2895 -1.1191 -0.0044 H 0 0 0 0 0 0 0.7473 -0.3527 0.4075 H 0 0 0 0 0 0 0.6184 -2.6833 0.4137 H 0 0 0 0 0 0 -1.5142 -5.4758 -2.0631 H 0 0 0 0 0 0 -1.2857 -3.9854 -3.9862 H 0 0 0 0 0 0 -0.1497 -2.7681 -5.6014 H 0 0 0 0 0 0 -1.6597 -1.9826 -5.1244 H 0 0 0 0 0 0 -1.1102 -1.9272 -7.8942 H 0 0 0 0 0 0 -0.7487 -0.1479 -9.5934 H 0 0 0 0 0 0 0.8220 2.4569 -6.5639 H 0 0 0 0 0 0 0.4714 0.6965 -4.8452 H 0 0 0 0 0 0 -0.9079 -4.6154 1.4042 H 0 0 0 0 0 0 0.4884 -6.3101 -1.3613 H 0 0 0 0 0 0 2.2927 -6.7667 -2.3561 H 0 0 0 0 0 0 3.2584 -7.5260 -4.5005 H 0 0 0 0 0 0 0.3933 -10.5964 -1.8435 H 0 0 0 0 0 0 0.5511 -13.5159 -3.9888 H 0 0 0 0 0 0 1.0310 -12.7697 -2.4693 H 0 0 0 0 0 0 -0.4276 -12.2128 -3.3258 H 0 0 0 0 0 0 -0.0455 2.1049 -10.4154 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 56 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03968763 > 34.6418 > 8.02597e-05 > 1 $$$$ ZINC03968965 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.3435 8.9734 -0.2610 C 0 0 0 0 0 0 -4.9543 7.5873 -0.4742 C 0 0 0 0 0 0 -3.8994 6.6384 -0.5229 O 0 0 0 0 0 0 -4.2195 5.3086 -0.6939 C 0 0 0 0 0 0 -5.5398 4.8217 -0.8543 C 0 0 0 0 0 0 -5.7711 3.4455 -1.0364 C 0 0 0 0 0 0 -4.6931 2.5420 -1.0553 C 0 0 0 0 0 0 -3.3723 3.0043 -0.8815 C 0 0 0 0 0 0 -3.1476 4.3927 -0.7129 C 0 0 0 0 0 0 -2.3345 2.0323 -0.9356 N 0 0 0 0 0 0 -1.0796 2.0948 -0.4380 C 0 0 0 0 0 0 -0.6604 3.0693 0.1868 O 0 0 0 0 0 0 -0.2768 0.8954 -0.6919 C 0 0 0 0 0 0 1.0021 0.8417 -0.2530 C 0 0 0 0 0 0 1.9704 -0.2667 -0.3672 C 0 0 0 0 0 0 3.3413 0.0590 -0.4480 C 0 0 0 0 0 0 4.3320 -0.9457 -0.5836 C 0 0 0 0 0 0 3.9300 -2.3005 -0.6318 C 0 0 0 0 0 0 2.5618 -2.6352 -0.5638 C 0 0 0 0 0 0 1.5907 -1.6258 -0.4333 C 0 0 0 0 0 0 2.0569 -4.2856 -0.6221 Cl 0 0 0 0 0 0 4.8610 -3.2978 -0.7688 O 0 0 0 0 0 0 5.5524 -3.6045 0.4350 C 0 0 0 0 0 0 6.5436 -4.7400 0.2635 C 0 0 0 0 0 0 6.2769 -5.7960 -0.6332 C 0 0 0 0 0 0 7.1905 -6.8624 -0.7634 C 0 0 0 0 0 0 8.3768 -6.8913 0.0029 C 0 0 0 0 0 0 8.6347 -5.8338 0.9022 C 0 0 0 0 0 0 7.7242 -4.7664 1.0353 C 0 0 0 0 0 0 9.3504 -8.0322 -0.1328 C 0 0 0 0 0 0 10.3890 -8.0209 0.5664 O 0 0 0 0 0 0 5.6826 -0.6802 -0.6775 O 0 0 0 0 0 0 6.1157 0.6710 -0.6721 C 0 0 0 0 0 0 -0.8957 -0.1654 -1.4172 C 0 0 0 0 0 0 -1.4810 -0.9777 -1.9980 N 0 0 0 0 0 0 -3.7788 9.0102 0.6709 H 0 0 0 0 0 0 -3.6636 9.2283 -1.0741 H 0 0 0 0 0 0 -5.1172 9.7397 -0.2162 H 0 0 0 0 0 0 -5.5205 7.5755 -1.4067 H 0 0 0 0 0 0 -5.6366 7.3571 0.3456 H 0 0 0 0 0 0 -6.3920 5.4835 -0.8469 H 0 0 0 0 0 0 -6.7802 3.0818 -1.1634 H 0 0 0 0 0 0 -4.8942 1.4897 -1.1982 H 0 0 0 0 0 0 -2.1494 4.7892 -0.6035 H 0 0 0 0 0 0 -2.6048 1.1605 -1.3676 H 0 0 0 0 0 0 1.3871 1.7050 0.2741 H 0 0 0 0 0 0 3.6190 1.1011 -0.4103 H 0 0 0 0 0 0 0.5589 -1.9313 -0.3602 H 0 0 0 0 0 0 6.0830 -2.7255 0.8028 H 0 0 0 0 0 0 4.8371 -3.8945 1.2062 H 0 0 0 0 0 0 5.3725 -5.7931 -1.2232 H 0 0 0 0 0 0 6.9926 -7.6731 -1.4502 H 0 0 0 0 0 0 9.5418 -5.8582 1.4894 H 0 0 0 0 0 0 7.9401 -3.9719 1.7328 H 0 0 0 0 0 0 5.6954 1.2281 -1.5103 H 0 0 0 0 0 0 5.8566 1.1689 0.2631 H 0 0 0 0 0 0 7.2009 0.6985 -0.7698 H 0 0 0 0 0 0 9.0889 -8.9545 -0.9375 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 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 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 32 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 48 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 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 30 31 2 0 0 0 30 58 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 3 0 0 0 M CHG 1 58 -1 M END > ZINC03968965 > 39.8482 > 0.00010204 > 1 $$$$ ZINC03968966 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.1244 1.1822 -0.9456 C 0 0 0 0 0 0 -0.7937 -0.3048 -0.8088 C 0 0 0 0 0 0 -2.0014 -1.0376 -0.9339 O 0 0 0 0 0 0 -1.9604 -2.4145 -0.8560 C 0 0 0 0 0 0 -0.7718 -3.1556 -0.6393 C 0 0 0 0 0 0 -0.7872 -4.5642 -0.5694 C 0 0 0 0 0 0 -2.0207 -5.2350 -0.7149 C 0 0 0 0 0 0 -3.2071 -4.5109 -0.9302 C 0 0 0 0 0 0 -3.1880 -3.0973 -1.0018 C 0 0 0 0 0 0 -4.3108 -2.3246 -1.2107 O 0 0 0 0 0 0 -5.5685 -2.9696 -1.3712 C 0 0 0 0 0 0 -6.7113 -1.9970 -1.6040 C 0 0 0 0 0 0 -6.4798 -0.6107 -1.7397 C 0 0 0 0 0 0 -7.5591 0.2692 -1.9626 C 0 0 0 0 0 0 -8.8806 -0.2206 -2.0541 C 0 0 0 0 0 0 -9.1054 -1.6077 -1.9181 C 0 0 0 0 0 0 -8.0297 -2.4904 -1.6953 C 0 0 0 0 0 0 -10.0324 0.7194 -2.2938 C 0 0 0 0 0 0 -11.1883 0.2445 -2.3693 O 0 0 0 0 0 0 0.4894 -5.2582 -0.3113 C 0 0 0 0 0 0 0.6963 -6.4392 0.3154 C 0 0 0 0 0 0 -0.3572 -7.2089 0.8920 C 0 0 0 0 0 0 -1.1430 -7.9099 1.3737 N 0 0 0 0 0 0 2.0581 -6.9667 0.4358 C 0 0 0 0 0 0 3.0472 -6.4051 -0.0360 O 0 0 0 0 0 0 2.1365 -8.1410 1.1009 N 0 0 0 0 0 0 3.2806 -8.9295 1.4034 C 0 0 0 0 0 0 3.0600 -10.2899 1.7104 C 0 0 0 0 0 0 4.1391 -11.1330 2.0400 C 0 0 0 0 0 0 5.4490 -10.6211 2.0752 C 0 0 0 0 0 0 5.6782 -9.2638 1.7853 C 0 0 0 0 0 0 4.6010 -8.4182 1.4554 C 0 0 0 0 0 0 6.7692 -11.6540 2.4798 Cl 0 0 0 0 0 0 -0.2279 1.7951 -0.8568 H 0 0 0 0 0 0 -1.5818 1.3907 -1.9131 H 0 0 0 0 0 0 -1.8266 1.4964 -0.1729 H 0 0 0 0 0 0 -0.0876 -0.5972 -1.5875 H 0 0 0 0 0 0 -0.3339 -0.4909 0.1629 H 0 0 0 0 0 0 0.1735 -2.6505 -0.5182 H 0 0 0 0 0 0 -2.0868 -6.3114 -0.6905 H 0 0 0 0 0 0 -4.1250 -5.0668 -1.0409 H 0 0 0 0 0 0 -5.5313 -3.6493 -2.2238 H 0 0 0 0 0 0 -5.8007 -3.5539 -0.4795 H 0 0 0 0 0 0 -5.4784 -0.2117 -1.6749 H 0 0 0 0 0 0 -7.3874 1.3312 -2.0670 H 0 0 0 0 0 0 -10.1172 -1.9813 -1.9886 H 0 0 0 0 0 0 -8.2251 -3.5470 -1.5958 H 0 0 0 0 0 0 1.3544 -4.7396 -0.7034 H 0 0 0 0 0 0 1.2596 -8.5520 1.3881 H 0 0 0 0 0 0 2.0621 -10.7041 1.6904 H 0 0 0 0 0 0 3.9637 -12.1742 2.2674 H 0 0 0 0 0 0 6.6827 -8.8686 1.8190 H 0 0 0 0 0 0 4.8151 -7.3792 1.2545 H 0 0 0 0 0 0 -9.7965 1.9431 -2.4102 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 54 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 3 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03968966 > 24.2865 > 5.40571e-05 > 1 $$$$ ZINC03968967 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.0366 3.2555 -1.0229 C 0 0 0 0 0 0 -3.1397 3.3512 0.5001 C 0 0 0 0 0 0 -3.5404 4.6703 0.8319 O 0 0 0 0 0 0 -3.6636 5.0174 2.1617 C 0 0 0 0 0 0 -3.4816 4.1066 3.2325 C 0 0 0 0 0 0 -3.6253 4.5170 4.5736 C 0 0 0 0 0 0 -3.9552 5.8620 4.8404 C 0 0 0 0 0 0 -4.1370 6.7761 3.7873 C 0 0 0 0 0 0 -3.9973 6.3615 2.4407 C 0 0 0 0 0 0 -4.1710 7.1988 1.3587 O 0 0 0 0 0 0 -4.5450 8.5513 1.5912 C 0 0 0 0 0 0 -4.7548 9.3396 0.3103 C 0 0 0 0 0 0 -4.9760 10.7309 0.3834 C 0 0 0 0 0 0 -5.1905 11.4795 -0.7912 C 0 0 0 0 0 0 -5.1893 10.8502 -2.0549 C 0 0 0 0 0 0 -4.9671 9.4571 -2.1237 C 0 0 0 0 0 0 -4.7521 8.7043 -0.9507 C 0 0 0 0 0 0 -5.4238 11.6525 -3.3075 C 0 0 0 0 0 0 -5.4184 11.0617 -4.4109 O 0 0 0 0 0 0 -3.4405 3.5135 5.6406 C 0 0 0 0 0 0 -2.8459 3.6029 6.8537 C 0 0 0 0 0 0 -2.8989 2.4713 7.7186 C 0 0 0 0 0 0 -2.9559 1.5937 8.4712 N 0 0 0 0 0 0 -2.1165 4.7742 7.3464 C 0 0 0 0 0 0 -1.5687 5.6022 6.6224 O 0 0 0 0 0 0 -2.0595 4.8412 8.6947 N 0 0 0 0 0 0 -1.4521 5.8299 9.5166 C 0 0 0 0 0 0 -1.2043 7.1598 9.0955 C 0 0 0 0 0 0 -0.6191 8.0877 9.9791 C 0 0 0 0 0 0 -0.2852 7.7021 11.2902 C 0 0 0 0 0 0 -0.5410 6.3871 11.7199 C 0 0 0 0 0 0 -1.1260 5.4570 10.8388 C 0 0 0 0 0 0 0.4297 8.8389 12.3718 Cl 0 0 0 0 0 0 -2.7302 2.2576 -1.3354 H 0 0 0 0 0 0 -2.3073 3.9689 -1.4077 H 0 0 0 0 0 0 -3.9956 3.4772 -1.4918 H 0 0 0 0 0 0 -3.8707 2.6282 0.8647 H 0 0 0 0 0 0 -2.1722 3.1218 0.9491 H 0 0 0 0 0 0 -3.2285 3.0763 3.0401 H 0 0 0 0 0 0 -4.0778 6.2095 5.8550 H 0 0 0 0 0 0 -4.3851 7.7948 4.0400 H 0 0 0 0 0 0 -5.4767 8.5886 2.1575 H 0 0 0 0 0 0 -3.7711 9.0519 2.1751 H 0 0 0 0 0 0 -4.9848 11.2325 1.3387 H 0 0 0 0 0 0 -5.3609 12.5456 -0.7398 H 0 0 0 0 0 0 -4.9663 8.9755 -3.0913 H 0 0 0 0 0 0 -4.5877 7.6398 -1.0288 H 0 0 0 0 0 0 -3.9006 2.5621 5.4140 H 0 0 0 0 0 0 -2.4591 4.0654 9.2006 H 0 0 0 0 0 0 -1.4592 7.4962 8.1012 H 0 0 0 0 0 0 -0.4284 9.0985 9.6497 H 0 0 0 0 0 0 -0.2871 6.0939 12.7279 H 0 0 0 0 0 0 -1.3126 4.4523 11.1896 H 0 0 0 0 0 0 -5.6188 12.8848 -3.2027 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 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 54 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 3 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03968967 > 30.5924 > 0.000112972 > 1 $$$$ ZINC03968971 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.1395 4.1092 3.2725 C 0 0 0 0 0 0 1.4602 3.6493 1.9680 O 0 0 0 0 0 0 1.5749 2.2914 1.7674 C 0 0 0 0 0 0 1.9089 1.8638 0.4683 C 0 0 0 0 0 0 2.0481 0.4954 0.1682 C 0 0 0 0 0 0 1.8612 -0.4786 1.1774 C 0 0 0 0 0 0 1.5131 -0.0542 2.4766 C 0 0 0 0 0 0 1.3749 1.3154 2.7737 C 0 0 0 0 0 0 1.9591 -1.8805 0.9585 N 0 0 0 0 0 0 2.5929 -2.5516 -0.0289 C 0 0 0 0 0 0 3.2236 -1.9832 -0.9201 O 0 0 0 0 0 0 2.4703 -4.0085 0.0682 C 0 0 0 0 0 0 3.0884 -4.7975 -0.8411 C 0 0 0 0 0 0 3.0590 -6.2720 -0.9378 C 0 0 0 0 0 0 1.9202 -7.0247 -0.5724 C 0 0 0 0 0 0 1.9208 -8.4396 -0.6402 C 0 0 0 0 0 0 3.0744 -9.1160 -1.0936 C 0 0 0 0 0 0 4.2160 -8.3650 -1.4610 C 0 0 0 0 0 0 4.2106 -6.9616 -1.3791 C 0 0 0 0 0 0 5.8905 -5.9563 -1.8888 Br 0 0 0 0 0 0 3.0125 -10.4927 -1.1446 O 0 0 0 0 0 0 4.1536 -11.2160 -1.5915 C 0 0 0 0 0 0 3.9432 -12.7198 -1.5931 C 0 0 0 0 0 0 2.7151 -13.2905 -1.1931 C 0 0 0 0 0 0 2.5478 -14.6906 -1.2045 C 0 0 0 0 0 0 3.6003 -15.5385 -1.6140 C 0 0 0 0 0 0 4.8256 -14.9618 -2.0131 C 0 0 0 0 0 0 4.9970 -13.5631 -2.0033 C 0 0 0 0 0 0 3.4207 -17.0334 -1.6255 C 0 0 0 0 0 0 4.3787 -17.7495 -1.9953 O 0 0 0 0 0 0 0.8360 -9.2166 -0.2928 O 0 0 0 0 0 0 -0.2463 -8.6061 0.3935 C 0 0 0 0 0 0 1.7015 -4.5338 1.1490 C 0 0 0 0 0 0 1.0531 -4.8848 2.0416 N 0 0 0 0 0 0 0.1653 3.7408 3.5966 H 0 0 0 0 0 0 1.8987 3.8129 3.9976 H 0 0 0 0 0 0 1.0950 5.1982 3.2689 H 0 0 0 0 0 0 2.0583 2.5968 -0.3107 H 0 0 0 0 0 0 2.2912 0.2217 -0.8474 H 0 0 0 0 0 0 1.3535 -0.7756 3.2648 H 0 0 0 0 0 0 1.1133 1.5910 3.7834 H 0 0 0 0 0 0 1.5288 -2.4420 1.6786 H 0 0 0 0 0 0 3.6634 -4.3135 -1.6196 H 0 0 0 0 0 0 1.0267 -6.5095 -0.2631 H 0 0 0 0 0 0 5.1192 -8.8430 -1.8057 H 0 0 0 0 0 0 4.4102 -10.9133 -2.6078 H 0 0 0 0 0 0 5.0062 -10.9992 -0.9462 H 0 0 0 0 0 0 1.8946 -12.6644 -0.8756 H 0 0 0 0 0 0 1.6099 -15.1327 -0.8991 H 0 0 0 0 0 0 5.6303 -15.6119 -2.3264 H 0 0 0 0 0 0 5.9425 -13.1449 -2.3126 H 0 0 0 0 0 0 0.0896 -8.0824 1.2898 H 0 0 0 0 0 0 -0.7851 -7.9120 -0.2523 H 0 0 0 0 0 0 -0.9506 -9.3767 0.7070 H 0 0 0 0 0 0 2.3209 -17.5101 -1.2652 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 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 2 0 0 0 12 33 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 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 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 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 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 3 0 0 0 M CHG 1 55 -1 M END > ZINC03968971 > 28.3524 > 0.000124443 > 1 $$$$ ZINC03969577 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.5687 12.9564 -5.2374 C 0 0 0 0 0 0 3.5930 13.7696 -4.0877 C 0 0 0 0 0 0 3.7376 13.1855 -2.8137 C 0 0 0 0 0 0 3.8574 11.7852 -2.6835 C 0 0 0 0 0 0 3.8316 10.9746 -3.8396 C 0 0 0 0 0 0 3.6883 11.5587 -5.1136 C 0 0 0 0 0 0 3.9956 11.1641 -1.3276 C 0 0 0 0 0 0 3.1599 11.4503 -0.4674 O 0 0 0 0 0 0 5.1337 10.3798 -1.1990 N 0 0 0 0 0 0 5.3560 9.7279 -0.1044 C 0 0 0 0 0 0 6.5094 8.9814 0.0448 N 0 0 0 0 0 0 7.2149 8.9780 -0.6808 H 0 0 0 0 0 0 6.7343 8.3372 1.1811 N 0 0 0 0 0 0 5.7714 8.4985 2.0133 C 0 0 0 0 0 0 4.4325 9.5135 1.4467 S 0 0 0 0 0 0 5.6971 7.8978 3.3947 C 0 0 0 0 0 0 5.8328 6.3711 3.3794 C 0 0 0 0 0 0 6.6566 5.8318 4.1163 O 0 0 0 0 0 0 5.0159 5.6827 2.5646 N 0 0 0 0 0 0 5.0971 4.3488 2.3522 N 0 0 0 0 0 0 4.3972 3.8123 1.4129 C 0 0 0 0 0 0 3.5691 4.5294 0.4247 C 0 0 0 0 0 0 3.8419 5.7237 -0.1944 C 0 0 0 0 0 0 2.7955 6.0305 -1.0583 N 0 0 0 0 0 0 1.8631 4.9968 -1.0394 C 0 0 0 0 0 0 2.3360 4.0292 -0.1036 C 0 0 0 0 0 0 1.5448 2.8716 0.0961 C 0 0 0 0 0 0 0.3371 2.6838 -0.6062 C 0 0 0 0 0 0 -0.1075 3.6519 -1.5258 C 0 0 0 0 0 0 0.6577 4.8122 -1.7430 C 0 0 0 0 0 0 2.7003 7.2283 -1.8747 C 0 0 0 0 0 0 1.6370 8.1959 -1.3379 C 0 0 0 0 0 0 1.4471 9.2301 -2.2898 O 0 0 0 0 0 0 0.5220 10.2125 -2.0080 C 0 0 0 0 0 0 -0.2580 10.2610 -0.8248 C 0 0 0 0 0 0 -1.1717 11.3129 -0.6157 C 0 0 0 0 0 0 -1.3169 12.3269 -1.5807 C 0 0 0 0 0 0 -0.5467 12.2868 -2.7574 C 0 0 0 0 0 0 0.3634 11.2335 -2.9665 C 0 0 0 0 0 0 3.4576 13.4048 -6.2140 H 0 0 0 0 0 0 3.4996 14.8417 -4.1818 H 0 0 0 0 0 0 3.7503 13.8125 -1.9337 H 0 0 0 0 0 0 3.9135 9.9012 -3.7462 H 0 0 0 0 0 0 3.6672 10.9336 -5.9944 H 0 0 0 0 0 0 4.7564 8.1586 3.8790 H 0 0 0 0 0 0 6.4915 8.3153 4.0140 H 0 0 0 0 0 0 4.3260 6.1580 2.0037 H 0 0 0 0 0 0 4.4060 2.7239 1.3423 H 0 0 0 0 0 0 4.7010 6.3756 -0.1017 H 0 0 0 0 0 0 1.8699 2.1198 0.7998 H 0 0 0 0 0 0 -0.2519 1.7920 -0.4390 H 0 0 0 0 0 0 -1.0339 3.5032 -2.0639 H 0 0 0 0 0 0 0.3213 5.5555 -2.4502 H 0 0 0 0 0 0 3.6728 7.7195 -1.9228 H 0 0 0 0 0 0 2.4505 6.9271 -2.8929 H 0 0 0 0 0 0 0.6943 7.6704 -1.1796 H 0 0 0 0 0 0 1.9614 8.6084 -0.3814 H 0 0 0 0 0 0 -0.1725 9.5068 -0.0585 H 0 0 0 0 0 0 -1.7602 11.3431 0.2896 H 0 0 0 0 0 0 -2.0151 13.1353 -1.4178 H 0 0 0 0 0 0 -0.6479 13.0646 -3.5001 H 0 0 0 0 0 0 0.9579 11.2149 -3.8681 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03969577 > 26.8179 > 9.63744e-05 > 1 $$$$ ZINC03969578 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -6.3180 -14.7254 10.9413 C 0 0 0 0 0 0 -6.1648 -13.4299 10.4104 C 0 0 0 0 0 0 -6.9648 -13.0136 9.3281 C 0 0 0 0 0 0 -7.9209 -13.8909 8.7724 C 0 0 0 0 0 0 -8.0723 -15.1874 9.3090 C 0 0 0 0 0 0 -7.2719 -15.6038 10.3913 C 0 0 0 0 0 0 -8.7632 -13.4511 7.6166 C 0 0 0 0 0 0 -8.7120 -14.1121 6.5740 O 0 0 0 0 0 0 -9.5621 -12.3488 7.8956 N 0 0 0 0 0 0 -10.2676 -11.7791 6.9678 C 0 0 0 0 0 0 -10.3597 -12.1089 5.6198 N 0 0 0 0 0 0 -9.8266 -12.8925 5.2612 H 0 0 0 0 0 0 -11.1222 -11.3847 4.8132 N 0 0 0 0 0 0 -11.6927 -10.4321 5.4567 C 0 0 0 0 0 0 -11.3420 -10.3492 7.1932 S 0 0 0 0 0 0 -12.5756 -9.3829 4.8303 C 0 0 0 0 0 0 -11.7813 -8.1316 4.4330 C 0 0 0 0 0 0 -12.2527 -7.0174 4.6514 O 0 0 0 0 0 0 -10.5930 -8.3264 3.8399 N 0 0 0 0 0 0 -9.6650 -7.3689 3.5956 N 0 0 0 0 0 0 -8.4617 -7.7614 3.3532 C 0 0 0 0 0 0 -8.0744 -9.1790 3.2940 C 0 0 0 0 0 0 -8.4156 -10.0561 2.3012 C 0 0 0 0 0 0 -7.9490 -11.3198 2.6445 N 0 0 0 0 0 0 -7.2822 -11.2524 3.8649 C 0 0 0 0 0 0 -7.3555 -9.8955 4.3021 C 0 0 0 0 0 0 -6.7725 -9.5776 5.5518 C 0 0 0 0 0 0 -6.1337 -10.5653 6.3287 C 0 0 0 0 0 0 -6.0666 -11.8952 5.8728 C 0 0 0 0 0 0 -6.6473 -12.2414 4.6390 C 0 0 0 0 0 0 -8.1599 -12.5216 1.8592 C 0 0 0 0 0 0 -9.3883 -13.2881 2.3597 C 0 0 0 0 0 0 -9.5515 -14.4704 1.5948 O 0 0 0 0 0 0 -10.5757 -15.3244 1.9428 C 0 0 0 0 0 0 -11.5443 -15.0475 2.9418 C 0 0 0 0 0 0 -12.5558 -15.9838 3.2328 C 0 0 0 0 0 0 -12.6146 -17.2027 2.5317 C 0 0 0 0 0 0 -11.6604 -17.4837 1.5365 C 0 0 0 0 0 0 -10.6494 -16.5473 1.2462 C 0 0 0 0 0 0 -5.7057 -15.0445 11.7723 H 0 0 0 0 0 0 -5.4365 -12.7542 10.8348 H 0 0 0 0 0 0 -6.8512 -12.0170 8.9257 H 0 0 0 0 0 0 -8.8026 -15.8647 8.8897 H 0 0 0 0 0 0 -7.3906 -16.5969 10.7999 H 0 0 0 0 0 0 -13.0693 -9.7807 3.9438 H 0 0 0 0 0 0 -13.3644 -9.0967 5.5264 H 0 0 0 0 0 0 -10.2592 -9.2731 3.7166 H 0 0 0 0 0 0 -7.6842 -7.0118 3.2011 H 0 0 0 0 0 0 -8.9712 -9.8832 1.3888 H 0 0 0 0 0 0 -6.8232 -8.5626 5.9177 H 0 0 0 0 0 0 -5.6940 -10.3014 7.2810 H 0 0 0 0 0 0 -5.5790 -12.6506 6.4750 H 0 0 0 0 0 0 -6.6039 -13.2634 4.2934 H 0 0 0 0 0 0 -8.2826 -12.2490 0.8104 H 0 0 0 0 0 0 -7.2682 -13.1466 1.9204 H 0 0 0 0 0 0 -9.2530 -13.5471 3.4107 H 0 0 0 0 0 0 -10.2743 -12.6571 2.2715 H 0 0 0 0 0 0 -11.5405 -14.1230 3.4985 H 0 0 0 0 0 0 -13.2894 -15.7651 3.9951 H 0 0 0 0 0 0 -13.3912 -17.9202 2.7556 H 0 0 0 0 0 0 -11.7023 -18.4174 0.9946 H 0 0 0 0 0 0 -9.9192 -16.7688 0.4816 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03969578 > 28.5602 > 0.00011808 > 1 $$$$ ZINC03969579 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.8936 -1.2776 -16.5262 C 0 0 0 0 0 0 1.9373 -0.3390 -16.4081 C 0 0 0 0 0 0 2.6815 -0.2591 -15.2143 C 0 0 0 0 0 0 2.3827 -1.1165 -14.1341 C 0 0 0 0 0 0 1.3383 -2.0577 -14.2573 C 0 0 0 0 0 0 0.5946 -2.1375 -15.4514 C 0 0 0 0 0 0 3.1746 -1.0331 -12.8683 C 0 0 0 0 0 0 3.0242 -0.0363 -12.1585 O 0 0 0 0 0 0 4.0321 -2.1097 -12.6912 N 0 0 0 0 0 0 4.8050 -2.1659 -11.6543 C 0 0 0 0 0 0 5.6606 -3.2362 -11.4661 N 0 0 0 0 0 0 5.6901 -3.9936 -12.1354 H 0 0 0 0 0 0 6.4383 -3.2802 -10.3914 N 0 0 0 0 0 0 6.2609 -2.2545 -9.6430 C 0 0 0 0 0 0 5.0743 -1.0722 -10.2285 S 0 0 0 0 0 0 6.9839 -1.9879 -8.3505 C 0 0 0 0 0 0 6.1338 -2.3717 -7.1374 C 0 0 0 0 0 0 6.4140 -3.3811 -6.4931 O 0 0 0 0 0 0 5.1192 -1.5518 -6.8127 N 0 0 0 0 0 0 4.2747 -1.7774 -5.7806 N 0 0 0 0 0 0 3.3143 -0.9443 -5.6048 C 0 0 0 0 0 0 2.3439 -1.1025 -4.5171 C 0 0 0 0 0 0 1.3093 -0.2406 -4.2753 C 0 0 0 0 0 0 0.5934 -0.6917 -3.1724 N 0 0 0 0 0 0 1.1702 -1.8649 -2.6949 C 0 0 0 0 0 0 2.2909 -2.1496 -3.5336 C 0 0 0 0 0 0 3.0446 -3.3117 -3.2335 C 0 0 0 0 0 0 2.7019 -4.1491 -2.1525 C 0 0 0 0 0 0 1.5928 -3.8447 -1.3419 C 0 0 0 0 0 0 0.8242 -2.6984 -1.6139 C 0 0 0 0 0 0 -0.5724 -0.0324 -2.6126 C 0 0 0 0 0 0 -0.2145 0.7894 -1.3688 C 0 0 0 0 0 0 -1.3949 1.4215 -0.8969 O 0 0 0 0 0 0 -1.3053 2.2143 0.2265 C 0 0 0 0 0 0 -0.1090 2.4399 0.9535 C 0 0 0 0 0 0 -0.1132 3.2680 2.0934 C 0 0 0 0 0 0 -1.3070 3.8790 2.5202 C 0 0 0 0 0 0 -2.4987 3.6603 1.8046 C 0 0 0 0 0 0 -2.4936 2.8323 0.6654 C 0 0 0 0 0 0 0.3237 -1.3394 -17.4420 H 0 0 0 0 0 0 2.1678 0.3192 -17.2332 H 0 0 0 0 0 0 3.4823 0.4612 -15.1270 H 0 0 0 0 0 0 1.1102 -2.7214 -13.4355 H 0 0 0 0 0 0 -0.2039 -2.8595 -15.5428 H 0 0 0 0 0 0 7.2644 -0.9373 -8.2818 H 0 0 0 0 0 0 7.9133 -2.5579 -8.3212 H 0 0 0 0 0 0 4.9314 -0.7293 -7.3642 H 0 0 0 0 0 0 3.1956 -0.0879 -6.2705 H 0 0 0 0 0 0 1.0222 0.6610 -4.7978 H 0 0 0 0 0 0 3.8993 -3.5606 -3.8472 H 0 0 0 0 0 0 3.2952 -5.0299 -1.9478 H 0 0 0 0 0 0 1.3336 -4.4910 -0.5146 H 0 0 0 0 0 0 -0.0281 -2.4613 -0.9960 H 0 0 0 0 0 0 -1.3182 -0.7889 -2.3651 H 0 0 0 0 0 0 -1.0185 0.6099 -3.3725 H 0 0 0 0 0 0 0.1991 0.1370 -0.5980 H 0 0 0 0 0 0 0.5376 1.5378 -1.6239 H 0 0 0 0 0 0 0.8263 1.9892 0.6594 H 0 0 0 0 0 0 0.8027 3.4337 2.6419 H 0 0 0 0 0 0 -1.3089 4.5135 3.3950 H 0 0 0 0 0 0 -3.4180 4.1264 2.1283 H 0 0 0 0 0 0 -3.4112 2.6672 0.1201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03969579 > 30.8381 > 6.13032e-05 > 1 $$$$ ZINC03969580 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.4613 -3.1316 -16.7171 C 0 0 0 0 0 0 3.5587 -3.3506 -15.6583 C 0 0 0 0 0 0 3.9335 -3.0370 -14.3368 C 0 0 0 0 0 0 5.2123 -2.5025 -14.0697 C 0 0 0 0 0 0 6.1147 -2.2875 -15.1333 C 0 0 0 0 0 0 5.7393 -2.6008 -16.4548 C 0 0 0 0 0 0 5.6109 -2.1687 -12.6672 C 0 0 0 0 0 0 5.8389 -0.9867 -12.3918 O 0 0 0 0 0 0 5.7327 -3.2817 -11.8451 N 0 0 0 0 0 0 6.1096 -3.1719 -10.6082 C 0 0 0 0 0 0 6.4468 -2.0249 -9.8945 N 0 0 0 0 0 0 6.4308 -1.1183 -10.3474 H 0 0 0 0 0 0 6.8101 -2.1241 -8.6231 N 0 0 0 0 0 0 6.7887 -3.3463 -8.2338 C 0 0 0 0 0 0 6.3007 -4.5407 -9.4500 S 0 0 0 0 0 0 7.1384 -3.8085 -6.8471 C 0 0 0 0 0 0 5.8963 -3.9055 -5.9603 C 0 0 0 0 0 0 5.5729 -4.9946 -5.4888 O 0 0 0 0 0 0 5.2221 -2.7682 -5.7201 N 0 0 0 0 0 0 4.1042 -2.7025 -4.9616 N 0 0 0 0 0 0 3.5301 -1.5602 -4.8487 C 0 0 0 0 0 0 2.3117 -1.3832 -4.0524 C 0 0 0 0 0 0 1.6679 -0.1879 -3.8833 C 0 0 0 0 0 0 0.5557 -0.3840 -3.0729 N 0 0 0 0 0 0 0.4755 -1.7265 -2.7145 C 0 0 0 0 0 0 1.5852 -2.3876 -3.3245 C 0 0 0 0 0 0 1.7144 -3.7801 -3.0947 C 0 0 0 0 0 0 0.7870 -4.4809 -2.2971 C 0 0 0 0 0 0 -0.2969 -3.8046 -1.7077 C 0 0 0 0 0 0 -0.4532 -2.4224 -1.9169 C 0 0 0 0 0 0 -0.3706 0.6575 -2.6673 C 0 0 0 0 0 0 -0.0858 1.1438 -1.2416 C 0 0 0 0 0 0 -1.0104 2.1748 -0.9288 O 0 0 0 0 0 0 -0.9392 2.7583 0.3173 C 0 0 0 0 0 0 -0.0035 2.3949 1.3189 C 0 0 0 0 0 0 -0.0056 3.0486 2.5670 C 0 0 0 0 0 0 -0.9382 4.0694 2.8299 C 0 0 0 0 0 0 -1.8703 4.4362 1.8416 C 0 0 0 0 0 0 -1.8674 3.7821 0.5944 C 0 0 0 0 0 0 4.1742 -3.3735 -17.7302 H 0 0 0 0 0 0 2.5799 -3.7617 -15.8585 H 0 0 0 0 0 0 3.2413 -3.2119 -13.5254 H 0 0 0 0 0 0 7.0967 -1.8819 -14.9361 H 0 0 0 0 0 0 6.4324 -2.4352 -17.2668 H 0 0 0 0 0 0 7.8542 -3.1277 -6.3866 H 0 0 0 0 0 0 7.6222 -4.7847 -6.8914 H 0 0 0 0 0 0 5.5253 -1.9051 -6.1464 H 0 0 0 0 0 0 3.9414 -0.6826 -5.3499 H 0 0 0 0 0 0 1.9107 0.7906 -4.2728 H 0 0 0 0 0 0 2.5414 -4.3149 -3.5410 H 0 0 0 0 0 0 0.9108 -5.5437 -2.1397 H 0 0 0 0 0 0 -1.0060 -4.3470 -1.0976 H 0 0 0 0 0 0 -1.2836 -1.8994 -1.4681 H 0 0 0 0 0 0 -1.3876 0.2701 -2.7394 H 0 0 0 0 0 0 -0.3021 1.4891 -3.3694 H 0 0 0 0 0 0 -0.1901 0.3160 -0.5382 H 0 0 0 0 0 0 0.9360 1.5215 -1.1769 H 0 0 0 0 0 0 0.7266 1.6171 1.1568 H 0 0 0 0 0 0 0.7102 2.7648 3.3247 H 0 0 0 0 0 0 -0.9390 4.5696 3.7879 H 0 0 0 0 0 0 -2.5886 5.2185 2.0385 H 0 0 0 0 0 0 -2.5855 4.0669 -0.1605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC03969580 > 31.5267 > 9.31364e-05 > 1 $$$$ ZINC03969705 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -1.2067 0.1089 -1.8308 C 0 0 0 0 0 0 -1.6798 0.5979 -3.1867 C 0 0 0 0 0 0 -1.1945 0.0814 -4.3272 C 0 0 0 0 0 0 -2.7406 1.6897 -3.1911 C 0 0 0 0 0 0 -3.7900 1.5066 -2.1917 N 0 0 0 0 0 0 -4.6893 0.5045 -2.0609 C 0 0 0 0 0 0 -5.5318 0.6650 -1.0409 N 0 0 0 0 0 0 -5.1785 1.8591 -0.4610 N 0 0 0 0 0 0 -4.1563 2.3239 -1.1803 C 0 0 0 0 0 0 -3.4121 3.8979 -0.8985 S 0 0 0 0 0 0 -3.2072 3.7961 0.9152 C 0 0 0 0 0 0 -1.9008 3.1364 1.3577 C 0 0 0 0 0 0 -1.8056 2.6558 2.4842 O 0 0 0 0 0 0 -0.8966 3.1532 0.4697 N 0 0 0 0 0 0 0.3649 2.7092 0.6973 N 0 0 0 0 0 0 1.2283 2.7151 -0.2633 C 0 0 0 0 0 0 1.0180 3.2409 -1.6334 C 0 0 0 0 0 0 0.4203 4.5075 -1.8400 C 0 0 0 0 0 0 0.2010 4.9978 -3.1411 C 0 0 0 0 0 0 0.5944 4.2331 -4.2537 C 0 0 0 0 0 0 1.2176 2.9860 -4.0636 C 0 0 0 0 0 0 1.4376 2.4898 -2.7619 C 0 0 0 0 0 0 2.0464 1.2739 -2.6178 O 0 0 0 0 0 0 -4.7890 -0.6513 -3.0040 C 0 0 0 0 0 0 -5.7953 -0.3900 -4.1299 C 0 0 0 0 0 0 -5.7639 -1.4564 -5.1123 N 0 0 0 0 0 0 -4.9796 -1.4897 -6.2693 C 0 0 0 0 0 0 -4.0660 -0.5409 -6.7753 C 0 0 0 0 0 0 -3.3772 -0.7923 -7.9761 C 0 0 0 0 0 0 -3.6006 -1.9930 -8.6740 C 0 0 0 0 0 0 -4.5118 -2.9412 -8.1710 C 0 0 0 0 0 0 -5.2146 -2.7102 -6.9659 C 0 0 0 0 0 0 -6.1795 -3.4460 -6.1974 C 0 0 0 0 0 0 -6.4933 -2.6472 -5.0601 C 0 0 0 0 0 0 -7.4157 -3.1042 -4.0954 C 0 0 0 0 0 0 -8.0391 -4.3557 -4.2513 C 0 0 0 0 0 0 -7.7414 -5.1532 -5.3713 C 0 0 0 0 0 0 -6.8190 -4.6998 -6.3339 C 0 0 0 0 0 0 -1.9958 -0.4349 -1.3110 H 0 0 0 0 0 0 -0.3474 -0.5564 -1.9216 H 0 0 0 0 0 0 -0.9093 0.9474 -1.2058 H 0 0 0 0 0 0 -1.5328 0.4249 -5.2938 H 0 0 0 0 0 0 -0.4481 -0.6998 -4.3136 H 0 0 0 0 0 0 -3.2096 1.7656 -4.1724 H 0 0 0 0 0 0 -2.2339 2.6387 -3.0198 H 0 0 0 0 0 0 -3.2079 4.8106 1.3123 H 0 0 0 0 0 0 -4.0506 3.2887 1.3833 H 0 0 0 0 0 0 -1.0755 3.5286 -0.4504 H 0 0 0 0 0 0 2.2015 2.2655 -0.0630 H 0 0 0 0 0 0 0.1360 5.1197 -0.9956 H 0 0 0 0 0 0 -0.2606 5.9649 -3.2840 H 0 0 0 0 0 0 0.4308 4.6096 -5.2535 H 0 0 0 0 0 0 1.5243 2.4159 -4.9281 H 0 0 0 0 0 0 2.3008 0.8676 -3.4315 H 0 0 0 0 0 0 -3.8126 -0.8905 -3.4178 H 0 0 0 0 0 0 -5.0932 -1.5325 -2.4379 H 0 0 0 0 0 0 -6.8054 -0.2965 -3.7296 H 0 0 0 0 0 0 -5.5750 0.5529 -4.6299 H 0 0 0 0 0 0 -3.8921 0.3840 -6.2478 H 0 0 0 0 0 0 -2.6806 -0.0639 -8.3648 H 0 0 0 0 0 0 -3.0750 -2.1887 -9.5975 H 0 0 0 0 0 0 -4.6794 -3.8612 -8.7110 H 0 0 0 0 0 0 -7.6490 -2.4984 -3.2323 H 0 0 0 0 0 0 -8.7456 -4.7034 -3.5115 H 0 0 0 0 0 0 -8.2195 -6.1143 -5.4927 H 0 0 0 0 0 0 -6.5931 -5.3179 -7.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 9 1 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 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 46 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 48 1 0 0 0 15 16 2 0 0 0 16 17 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 23 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 34 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03969705 > 7.38895 > 0.000134212 > 1 $$$$ ZINC03969706 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4668 5.5581 -2.9404 C 0 0 0 0 0 0 -1.7789 5.2855 -1.4836 C 0 0 0 0 0 0 -0.9925 4.3802 -0.7419 C 0 0 0 0 0 0 -1.2797 4.1423 0.6161 C 0 0 0 0 0 0 -2.3513 4.8122 1.2441 C 0 0 0 0 0 0 -3.1373 5.7159 0.4990 C 0 0 0 0 0 0 -2.8559 5.9477 -0.8607 C 0 0 0 0 0 0 -2.6668 4.5627 2.7097 C 0 0 0 0 0 0 -1.5213 4.8198 3.5687 N 0 0 0 0 0 0 -0.6724 3.8714 4.1264 C 0 0 0 0 0 0 -0.6047 2.4652 4.0665 C 0 0 0 0 0 0 0.4149 1.7959 4.7728 C 0 0 0 0 0 0 1.3517 2.5313 5.5290 C 0 0 0 0 0 0 1.2763 3.9396 5.5840 C 0 0 0 0 0 0 0.2649 4.6299 4.8834 C 0 0 0 0 0 0 0.0045 5.9806 4.7967 N 0 0 0 0 0 0 -1.0593 6.0201 3.9947 C 0 0 0 0 0 0 -1.8328 7.5221 3.4966 S 0 0 0 0 0 0 -1.0649 8.6795 4.6747 C 0 0 0 0 0 0 -1.4097 10.1263 4.3500 C 0 0 0 0 0 0 -2.0388 10.8090 5.1572 O 0 0 0 0 0 0 -0.9939 10.5578 3.1516 N 0 0 0 0 0 0 -1.2544 11.7740 2.6129 N 0 0 0 0 0 0 -0.9120 12.0089 1.3877 C 0 0 0 0 0 0 -0.3816 11.0202 0.4142 C 0 0 0 0 0 0 -0.9337 9.7182 0.3243 C 0 0 0 0 0 0 -0.4088 8.7710 -0.5720 C 0 0 0 0 0 0 0.6579 9.1237 -1.4142 C 0 0 0 0 0 0 1.1886 10.4257 -1.3658 C 0 0 0 0 0 0 0.6709 11.3898 -0.4626 C 0 0 0 0 0 0 1.1598 12.6764 -0.3840 O 0 0 0 0 0 0 2.0240 13.1414 -1.4221 C 0 0 0 0 0 0 2.2400 14.6558 -1.3478 C 0 0 0 0 0 0 1.3372 15.3566 -0.8385 O 0 0 0 0 0 0 -2.1751 5.0342 -3.5823 H 0 0 0 0 0 0 -1.5345 6.6259 -3.1520 H 0 0 0 0 0 0 -0.4599 5.2288 -3.1980 H 0 0 0 0 0 0 -0.1636 3.8678 -1.2084 H 0 0 0 0 0 0 -0.6680 3.4492 1.1751 H 0 0 0 0 0 0 -3.9567 6.2420 0.9675 H 0 0 0 0 0 0 -3.4616 6.6473 -1.4192 H 0 0 0 0 0 0 -2.9875 3.5287 2.8352 H 0 0 0 0 0 0 -3.5001 5.1857 3.0379 H 0 0 0 0 0 0 -1.3215 1.9072 3.4837 H 0 0 0 0 0 0 0.4821 0.7165 4.7353 H 0 0 0 0 0 0 2.1335 2.0142 6.0688 H 0 0 0 0 0 0 1.9920 4.5067 6.1595 H 0 0 0 0 0 0 -1.3892 8.4377 5.6870 H 0 0 0 0 0 0 0.0205 8.5810 4.6494 H 0 0 0 0 0 0 -0.4855 9.9264 2.5499 H 0 0 0 0 0 0 -1.0049 13.0359 1.0293 H 0 0 0 0 0 0 -1.7731 9.4359 0.9434 H 0 0 0 0 0 0 -0.8252 7.7760 -0.6115 H 0 0 0 0 0 0 1.0663 8.4002 -2.1043 H 0 0 0 0 0 0 2.0046 10.6652 -2.0304 H 0 0 0 0 0 0 2.9930 12.6464 -1.3502 H 0 0 0 0 0 0 1.5997 12.9275 -2.4035 H 0 0 0 0 0 0 3.3037 15.0914 -1.8419 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 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 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 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 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 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 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 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03969706 > 18.6595 > 0.000115221 > 1 $$$$ ZINC03969706 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.3874 -0.1859 1.0826 C 0 0 0 0 0 0 -3.3128 1.3241 1.1737 C 0 0 0 0 0 0 -4.0386 2.0117 2.1678 C 0 0 0 0 0 0 -3.9700 3.4159 2.2495 C 0 0 0 0 0 0 -3.1708 4.1420 1.3421 C 0 0 0 0 0 0 -2.4510 3.4526 0.3433 C 0 0 0 0 0 0 -2.5186 2.0487 0.2618 C 0 0 0 0 0 0 -3.0920 5.6571 1.4409 C 0 0 0 0 0 0 -1.7090 6.1545 1.3832 N 0 0 0 0 0 0 -0.8135 5.8366 2.4074 C 0 0 0 0 0 0 -0.9330 5.0553 3.5562 C 0 0 0 0 0 0 0.2062 4.9555 4.3849 C 0 0 0 0 0 0 1.4088 5.6208 4.0617 C 0 0 0 0 0 0 1.5164 6.4095 2.8973 C 0 0 0 0 0 0 0.3889 6.4993 2.0872 C 0 0 0 0 0 0 -1.1095 6.9877 0.4871 C 0 0 0 0 0 0 -1.8838 7.6885 -0.9320 S 0 0 0 0 0 0 -1.8629 9.4823 -0.6370 C 0 0 0 0 0 0 -1.8710 9.8510 0.8478 C 0 0 0 0 0 0 -2.8809 9.6648 1.5269 O 0 0 0 0 0 0 -0.7197 10.3247 1.3347 N 0 0 0 0 0 0 -0.4497 10.5905 2.6370 N 0 0 0 0 0 0 0.4978 11.4310 2.8818 C 0 0 0 0 0 0 1.0686 12.3545 1.8810 C 0 0 0 0 0 0 0.2887 13.4592 1.4726 C 0 0 0 0 0 0 0.7860 14.3806 0.5322 C 0 0 0 0 0 0 2.0741 14.2047 -0.0035 C 0 0 0 0 0 0 2.8541 13.1017 0.3915 C 0 0 0 0 0 0 2.3542 12.1586 1.3197 C 0 0 0 0 0 0 3.1128 11.0744 1.6944 O 0 0 0 0 0 0 3.5688 10.2299 0.6316 C 0 0 0 0 0 0 2.5439 9.1304 0.3312 C 0 0 0 0 0 0 1.3913 9.4311 -0.0509 O 0 0 0 0 0 0 -4.3421 -0.5534 1.4601 H 0 0 0 0 0 0 -3.2863 -0.5176 0.0488 H 0 0 0 0 0 0 -2.5877 -0.6388 1.6688 H 0 0 0 0 0 0 -4.6557 1.4657 2.8669 H 0 0 0 0 0 0 -4.5384 3.9328 3.0092 H 0 0 0 0 0 0 -1.8443 4.0001 -0.3638 H 0 0 0 0 0 0 -1.9612 1.5328 -0.5070 H 0 0 0 0 0 0 -3.5414 6.0195 2.3667 H 0 0 0 0 0 0 -3.6604 6.0985 0.6215 H 0 0 0 0 0 0 -1.8514 4.5390 3.7937 H 0 0 0 0 0 0 0.1551 4.3538 5.2833 H 0 0 0 0 0 0 2.2693 5.5279 4.7117 H 0 0 0 0 0 0 2.4318 6.9236 2.6278 H 0 0 0 0 0 0 -0.9796 9.9014 -1.1201 H 0 0 0 0 0 0 -2.7290 9.9322 -1.1208 H 0 0 0 0 0 0 0.1057 10.3129 0.7178 H 0 0 0 0 0 0 0.8794 11.5034 3.8999 H 0 0 0 0 0 0 -0.7008 13.5989 1.8845 H 0 0 0 0 0 0 0.1814 15.2224 0.2268 H 0 0 0 0 0 0 2.4648 14.9131 -0.7196 H 0 0 0 0 0 0 3.8443 12.9844 -0.0226 H 0 0 0 0 0 0 3.7925 10.7619 -0.2923 H 0 0 0 0 0 0 4.5015 9.7628 0.9483 H 0 0 0 0 0 0 2.8419 7.9445 0.5687 O 0 5 0 0 0 0 0.1640 7.1861 0.9011 N 0 3 0 0 0 0 0.8477 7.8246 0.4470 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 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 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 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 58 1 0 0 0 16 17 1 0 0 0 16 58 2 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 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 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 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03969706 > -79.3727 > 6.99215e-05 > 1 $$$$ ZINC03969707 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -12.7779 4.5886 -5.3515 C 0 0 0 0 0 0 -11.8264 4.0946 -4.2826 C 0 0 0 0 0 0 -12.2117 4.1151 -2.9261 C 0 0 0 0 0 0 -11.3277 3.6494 -1.9335 C 0 0 0 0 0 0 -10.0545 3.1598 -2.2893 C 0 0 0 0 0 0 -9.6710 3.1380 -3.6456 C 0 0 0 0 0 0 -10.5539 3.6026 -4.6396 C 0 0 0 0 0 0 -9.1062 2.6524 -1.2153 C 0 0 0 0 0 0 -9.5104 1.3419 -0.7374 N 0 0 0 0 0 0 -10.2606 1.0718 0.3997 C 0 0 0 0 0 0 -10.8326 1.8669 1.4112 C 0 0 0 0 0 0 -11.5885 1.2527 2.4300 C 0 0 0 0 0 0 -11.7699 -0.1465 2.4295 C 0 0 0 0 0 0 -11.1812 -0.9399 1.4211 C 0 0 0 0 0 0 -10.4087 -0.3431 0.3997 C 0 0 0 0 0 0 -9.7500 -0.9253 -0.6638 N 0 0 0 0 0 0 -9.2043 0.1357 -1.2643 C 0 0 0 0 0 0 -8.1971 -0.0349 -2.6993 S 0 0 0 0 0 0 -7.0451 -1.2882 -2.0572 C 0 0 0 0 0 0 -5.5882 -0.8478 -2.1282 C 0 0 0 0 0 0 -4.8431 -1.3291 -2.9854 O 0 0 0 0 0 0 -5.1865 0.0360 -1.2060 N 0 0 0 0 0 0 -3.9457 0.5734 -1.1208 N 0 0 0 0 0 0 -3.7414 1.1173 0.0225 C 0 0 0 0 0 0 -2.7497 2.1556 0.2823 C 0 0 0 0 0 0 -1.5134 2.1912 -0.3974 C 0 0 0 0 0 0 -0.5814 3.2090 -0.1134 C 0 0 0 0 0 0 -0.8866 4.1949 0.8457 C 0 0 0 0 0 0 -2.1281 4.1714 1.5117 C 0 0 0 0 0 0 -3.0712 3.1642 1.2255 C 0 0 0 0 0 0 -4.2871 3.1871 1.8728 O 0 0 0 0 0 0 -5.3760 3.7003 1.0903 C 0 0 0 0 0 0 -6.6343 2.8144 1.1743 C 0 0 0 0 0 0 -6.6362 1.7141 0.5672 O 0 0 0 0 0 0 -13.4333 5.3662 -4.9587 H 0 0 0 0 0 0 -12.2292 5.0047 -6.1966 H 0 0 0 0 0 0 -13.3950 3.7654 -5.7116 H 0 0 0 0 0 0 -13.1851 4.4835 -2.6382 H 0 0 0 0 0 0 -11.6253 3.6614 -0.8949 H 0 0 0 0 0 0 -8.6990 2.7557 -3.9236 H 0 0 0 0 0 0 -10.2475 3.5739 -5.6748 H 0 0 0 0 0 0 -9.0968 3.3499 -0.3781 H 0 0 0 0 0 0 -8.0800 2.6042 -1.5814 H 0 0 0 0 0 0 -10.6322 2.9285 1.4235 H 0 0 0 0 0 0 -12.0055 1.8575 3.2230 H 0 0 0 0 0 0 -12.3422 -0.6137 3.2179 H 0 0 0 0 0 0 -11.2972 -2.0111 1.4231 H 0 0 0 0 0 0 -7.1753 -2.2053 -2.6300 H 0 0 0 0 0 0 -7.2669 -1.5362 -1.0194 H 0 0 0 0 0 0 -5.8584 0.4405 -0.5372 H 0 0 0 0 0 0 -4.3854 0.8592 0.8657 H 0 0 0 0 0 0 -1.2835 1.4328 -1.1323 H 0 0 0 0 0 0 0.3657 3.2308 -0.6322 H 0 0 0 0 0 0 -0.1733 4.9752 1.0661 H 0 0 0 0 0 0 -2.3708 4.9327 2.2381 H 0 0 0 0 0 0 -5.6185 4.6991 1.4537 H 0 0 0 0 0 0 -5.1137 3.8120 0.0368 H 0 0 0 0 0 0 -7.6197 3.2823 1.7835 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 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 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 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 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 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 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 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03969707 > -0.358896 > 6.41801e-05 > 1 $$$$ ZINC03969707 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -12.1168 2.3022 -5.6193 C 0 0 0 0 0 0 -11.9258 2.5784 -4.1425 C 0 0 0 0 0 0 -12.9723 2.3283 -3.2314 C 0 0 0 0 0 0 -12.7950 2.5958 -1.8599 C 0 0 0 0 0 0 -11.5689 3.1112 -1.3896 C 0 0 0 0 0 0 -10.5277 3.3719 -2.3056 C 0 0 0 0 0 0 -10.7043 3.1045 -3.6757 C 0 0 0 0 0 0 -11.3741 3.3891 0.0917 C 0 0 0 0 0 0 -10.1262 2.8026 0.6071 N 0 0 0 0 0 0 -9.9873 1.4144 0.6565 C 0 0 0 0 0 0 -10.8383 0.3733 0.2871 C 0 0 0 0 0 0 -10.3610 -0.9422 0.4714 C 0 0 0 0 0 0 -9.0826 -1.1853 1.0161 C 0 0 0 0 0 0 -8.2331 -0.1232 1.3892 C 0 0 0 0 0 0 -8.7063 1.1722 1.1953 C 0 0 0 0 0 0 -8.9947 3.4032 1.0711 C 0 0 0 0 0 0 -8.7743 5.1502 1.2067 S 0 0 0 0 0 0 -7.2016 5.5899 0.4063 C 0 0 0 0 0 0 -6.9147 4.8163 -0.8792 C 0 0 0 0 0 0 -7.3438 5.2116 -1.9618 O 0 0 0 0 0 0 -6.2266 3.6859 -0.7132 N 0 0 0 0 0 0 -5.5312 3.0111 -1.6492 N 0 0 0 0 0 0 -5.2290 1.8320 -1.2473 C 0 0 0 0 0 0 -3.9047 1.2562 -1.4314 C 0 0 0 0 0 0 -3.6429 0.3414 -2.4714 C 0 0 0 0 0 0 -2.3672 -0.2459 -2.5847 C 0 0 0 0 0 0 -1.3578 0.0781 -1.6565 C 0 0 0 0 0 0 -1.6195 0.9928 -0.6170 C 0 0 0 0 0 0 -2.8930 1.5852 -0.4940 C 0 0 0 0 0 0 -3.1146 2.5172 0.4981 O 0 0 0 0 0 0 -3.4187 1.9977 1.7960 C 0 0 0 0 0 0 -4.9355 1.9734 2.0578 C 0 0 0 0 0 0 -5.4666 0.9081 2.4199 O 0 0 0 0 0 0 -12.4914 3.1944 -6.1217 H 0 0 0 0 0 0 -11.1733 2.0171 -6.0858 H 0 0 0 0 0 0 -12.8293 1.4925 -5.7778 H 0 0 0 0 0 0 -13.9170 1.9391 -3.5829 H 0 0 0 0 0 0 -13.6083 2.4095 -1.1740 H 0 0 0 0 0 0 -9.5876 3.7829 -1.9660 H 0 0 0 0 0 0 -9.8966 3.3149 -4.3628 H 0 0 0 0 0 0 -12.2044 2.9988 0.6816 H 0 0 0 0 0 0 -11.3515 4.4680 0.2495 H 0 0 0 0 0 0 -11.8093 0.5634 -0.1462 H 0 0 0 0 0 0 -10.9863 -1.7784 0.1848 H 0 0 0 0 0 0 -8.7364 -2.2025 1.1510 H 0 0 0 0 0 0 -7.2541 -0.3122 1.8097 H 0 0 0 0 0 0 -6.3894 5.4294 1.1163 H 0 0 0 0 0 0 -7.2083 6.6561 0.1817 H 0 0 0 0 0 0 -5.9616 3.4269 0.2512 H 0 0 0 0 0 0 -5.9182 1.2751 -0.6098 H 0 0 0 0 0 0 -4.4188 0.0907 -3.1800 H 0 0 0 0 0 0 -2.1628 -0.9440 -3.3835 H 0 0 0 0 0 0 -0.3780 -0.3684 -1.7451 H 0 0 0 0 0 0 -0.8400 1.2523 0.0840 H 0 0 0 0 0 0 -2.9997 1.0003 1.9404 H 0 0 0 0 0 0 -2.9567 2.6434 2.5422 H 0 0 0 0 0 0 -5.6395 2.9790 1.7973 O 0 5 0 0 0 0 -8.1325 2.4189 1.4360 N 0 3 0 0 0 0 -7.1511 2.5883 1.7592 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 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 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 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 58 1 0 0 0 16 17 1 0 0 0 16 58 2 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 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 23 24 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 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 2 57 -1 58 1 M END > ZINC03969707 > -68.1144 > 9.56462e-05 > 1 $$$$ ZINC03969738 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 -6.7760 -2.6425 2.9926 C 0 0 0 0 0 0 -5.3304 -2.1327 3.1405 C 0 0 0 0 0 0 -4.3970 -3.2906 3.5352 C 0 0 0 0 0 0 -5.2991 -1.0784 4.2643 C 0 0 0 0 0 0 -4.8691 -1.5225 1.8296 C 0 0 0 0 0 0 -4.4252 -0.1955 1.5676 C 0 0 0 0 0 0 -4.1620 -0.2097 0.2264 C 0 0 0 0 0 0 -4.4452 -1.4691 -0.2799 N 0 0 0 0 0 0 -4.8539 -2.2690 0.7313 N 0 0 0 0 0 0 -4.3412 -1.9969 -1.5982 C 0 0 0 0 0 0 -4.5432 -1.1855 -2.7390 C 0 0 0 0 0 0 -4.4024 -1.7230 -4.0334 C 0 0 0 0 0 0 -4.0794 -3.0821 -4.2035 C 0 0 0 0 0 0 -3.9099 -3.9072 -3.0765 C 0 0 0 0 0 0 -4.0467 -3.3680 -1.7830 C 0 0 0 0 0 0 -3.6914 0.8111 -0.5349 N 0 0 0 0 0 0 -3.3193 2.0506 -0.1747 C 0 0 0 0 0 0 -3.2296 2.4595 0.9801 O 0 0 0 0 0 0 -2.9312 2.9721 -1.3270 C 0 0 0 0 0 0 -1.5750 2.6465 -1.7941 N 0 0 0 0 0 0 -0.4826 3.4379 -1.1921 C 0 0 0 0 0 0 0.3175 4.2976 -2.1635 C 0 0 0 0 0 0 1.7241 4.3513 -2.0620 C 0 0 0 0 0 0 2.4700 5.1388 -2.9602 C 0 0 0 0 0 0 1.8134 5.8812 -3.9603 C 0 0 0 0 0 0 0.4097 5.8393 -4.0594 C 0 0 0 0 0 0 -0.3372 5.0525 -3.1617 C 0 0 0 0 0 0 -1.4413 1.7576 -2.8129 C 0 0 0 0 0 0 -2.4188 1.2015 -3.3169 O 0 0 0 0 0 0 -0.0767 1.4243 -3.1821 C 0 0 0 0 0 0 0.5158 0.2698 -2.8108 C 0 0 0 0 0 0 -0.0206 -0.7769 -1.9246 C 0 0 0 0 0 0 -0.4548 -0.4832 -0.6136 C 0 0 0 0 0 0 -0.9283 -1.5073 0.2293 C 0 0 0 0 0 0 -0.9795 -2.8448 -0.2226 C 0 0 0 0 0 0 -0.5514 -3.1330 -1.5388 C 0 0 0 0 0 0 -0.0709 -2.1092 -2.3793 C 0 0 0 0 0 0 -1.4589 -3.9213 0.6670 N 0 3 0 0 0 0 -1.6863 -5.0217 0.1730 O 0 0 0 0 0 0 -1.5738 -3.6733 1.8624 O 0 5 0 0 0 0 -6.8459 -3.4156 2.2262 H 0 0 0 0 0 0 -7.1479 -3.0708 3.9233 H 0 0 0 0 0 0 -7.4504 -1.8364 2.7024 H 0 0 0 0 0 0 -3.3727 -2.9415 3.6655 H 0 0 0 0 0 0 -4.7083 -3.7577 4.4693 H 0 0 0 0 0 0 -4.3803 -4.0673 2.7694 H 0 0 0 0 0 0 -5.9507 -0.2341 4.0363 H 0 0 0 0 0 0 -5.6303 -1.4992 5.2139 H 0 0 0 0 0 0 -4.2920 -0.6876 4.4151 H 0 0 0 0 0 0 -4.3220 0.6263 2.2601 H 0 0 0 0 0 0 -4.8197 -0.1476 -2.6461 H 0 0 0 0 0 0 -4.5459 -1.0894 -4.8967 H 0 0 0 0 0 0 -3.9740 -3.4937 -5.1970 H 0 0 0 0 0 0 -3.6768 -4.9550 -3.1995 H 0 0 0 0 0 0 -3.9201 -4.0143 -0.9265 H 0 0 0 0 0 0 -3.5919 0.6007 -1.5202 H 0 0 0 0 0 0 -2.9800 4.0051 -0.9809 H 0 0 0 0 0 0 -3.6806 2.9148 -2.1189 H 0 0 0 0 0 0 -0.8572 4.0905 -0.4023 H 0 0 0 0 0 0 0.1945 2.7480 -0.6870 H 0 0 0 0 0 0 2.2400 3.7875 -1.2979 H 0 0 0 0 0 0 3.5470 5.1756 -2.8807 H 0 0 0 0 0 0 2.3862 6.4868 -4.6480 H 0 0 0 0 0 0 -0.0946 6.4141 -4.8230 H 0 0 0 0 0 0 -1.4145 5.0331 -3.2451 H 0 0 0 0 0 0 0.4681 2.1169 -3.8069 H 0 0 0 0 0 0 1.5180 0.0902 -3.1721 H 0 0 0 0 0 0 -0.4134 0.5257 -0.2330 H 0 0 0 0 0 0 -1.2580 -1.2650 1.2300 H 0 0 0 0 0 0 -0.5883 -4.1484 -1.9061 H 0 0 0 0 0 0 0.2539 -2.3520 -3.3810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 16 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 21 60 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 64 1 0 0 0 27 65 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 67 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 68 1 0 0 0 34 35 1 0 0 0 34 69 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 70 1 0 0 0 37 71 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC03969738 > -13.8445 > 0.00011915 > 1 $$$$ ZINC03970127 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.1701 20.4334 -0.2866 C 0 0 0 0 0 0 -2.2517 19.8212 -1.1795 O 0 0 0 0 0 0 -2.2614 18.4468 -1.2776 C 0 0 0 0 0 0 -1.3375 17.8641 -2.1681 C 0 0 0 0 0 0 -1.2752 16.4671 -2.3329 C 0 0 0 0 0 0 -2.1444 15.6315 -1.6043 C 0 0 0 0 0 0 -3.0706 16.2023 -0.7095 C 0 0 0 0 0 0 -3.1313 17.6000 -0.5458 C 0 0 0 0 0 0 -2.0758 14.1268 -1.7718 C 0 0 0 0 0 0 -1.1213 13.4836 -0.7470 C 0 0 0 0 0 0 -1.0327 12.0153 -0.9010 N 0 0 0 0 0 0 -2.0097 11.2380 -0.3673 C 0 0 0 0 0 0 -2.9937 11.7104 0.2027 O 0 0 0 0 0 0 -1.8885 9.7217 -0.4449 C 0 0 0 0 0 0 -0.5174 9.3013 0.0934 C 0 0 2 0 0 0 -0.3652 9.7611 1.0715 H 0 0 0 0 0 0 0.7797 9.9433 -1.0058 S 0 0 0 0 0 0 0.0527 11.5104 -1.6520 C 0 0 0 0 0 0 0.4561 12.1897 -2.6799 N 0 0 0 0 0 0 1.5332 11.6769 -3.3995 C 0 0 0 0 0 0 2.8433 12.1235 -3.1240 C 0 0 0 0 0 0 3.9355 11.6069 -3.8478 C 0 0 0 0 0 0 3.7225 10.6490 -4.8578 C 0 0 0 0 0 0 2.4154 10.2139 -5.1492 C 0 0 0 0 0 0 1.3227 10.7309 -4.4267 C 0 0 0 0 0 0 -0.4562 7.7851 0.3301 C 0 0 0 0 0 0 -1.3633 7.2554 0.9663 O 0 0 0 0 0 0 0.6043 7.1330 -0.1801 N 0 0 0 0 0 0 0.9478 5.7540 -0.1518 C 0 0 0 0 0 0 0.2468 4.7669 0.5828 C 0 0 0 0 0 0 0.6747 3.4238 0.5508 C 0 0 0 0 0 0 1.8028 3.0422 -0.2068 C 0 0 0 0 0 0 2.4994 4.0290 -0.9346 C 0 0 0 0 0 0 2.0774 5.3719 -0.9067 C 0 0 0 0 0 0 2.2587 1.6078 -0.2384 C 0 0 0 0 0 0 1.6188 0.7589 0.4212 O 0 0 0 0 0 0 -3.0392 21.5148 -0.3217 H 0 0 0 0 0 0 -4.2021 20.2171 -0.5663 H 0 0 0 0 0 0 -2.9988 20.1138 0.7421 H 0 0 0 0 0 0 -0.6684 18.4987 -2.7300 H 0 0 0 0 0 0 -0.5568 16.0403 -3.0182 H 0 0 0 0 0 0 -3.7367 15.5671 -0.1426 H 0 0 0 0 0 0 -3.8547 17.9960 0.1494 H 0 0 0 0 0 0 -1.7565 13.8977 -2.7893 H 0 0 0 0 0 0 -3.0812 13.7160 -1.6692 H 0 0 0 0 0 0 -1.4547 13.7292 0.2632 H 0 0 0 0 0 0 -0.1346 13.9445 -0.8262 H 0 0 0 0 0 0 -2.0360 9.3858 -1.4718 H 0 0 0 0 0 0 -2.6938 9.2811 0.1461 H 0 0 0 0 0 0 3.0148 12.8598 -2.3522 H 0 0 0 0 0 0 4.9372 11.9456 -3.6274 H 0 0 0 0 0 0 4.5606 10.2503 -5.4113 H 0 0 0 0 0 0 2.2501 9.4829 -5.9273 H 0 0 0 0 0 0 0.3232 10.3935 -4.6604 H 0 0 0 0 0 0 1.2500 7.7156 -0.6894 H 0 0 0 0 0 0 -0.6177 5.0028 1.1825 H 0 0 0 0 0 0 0.1421 2.6675 1.1100 H 0 0 0 0 0 0 3.3638 3.7367 -1.5140 H 0 0 0 0 0 0 2.6368 6.0980 -1.4764 H 0 0 0 0 0 0 3.2642 1.3154 -0.9243 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 18 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 48 1 0 0 0 14 49 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 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03970127 > 15_S_17_26_14_16 > -5.90588 > 7.25074e-05 > 1 > 15_S_17_26_14_16 $$$$ ZINC03970129 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.9639 8.5515 0.3303 C 0 0 0 0 0 0 -5.8245 7.1687 0.6201 O 0 0 0 0 0 0 -4.5516 6.6447 0.6825 C 0 0 0 0 0 0 -4.4411 5.2689 0.9663 C 0 0 0 0 0 0 -3.1806 4.6468 1.0495 C 0 0 0 0 0 0 -2.0074 5.4008 0.8498 C 0 0 0 0 0 0 -2.1055 6.7765 0.5625 C 0 0 0 0 0 0 -3.3674 7.3968 0.4796 C 0 0 0 0 0 0 -0.6473 4.7374 0.9316 C 0 0 0 0 0 0 -0.1665 4.2449 -0.4449 C 0 0 0 0 0 0 1.1707 3.6154 -0.3557 N 0 0 0 0 0 0 2.2726 4.4082 -0.3899 C 0 0 0 0 0 0 2.2082 5.6306 -0.5230 O 0 0 0 0 0 0 3.6489 3.7794 -0.2167 C 0 0 0 0 0 0 3.6631 2.9746 1.0872 C 0 0 1 0 0 0 3.3201 3.6162 1.9009 H 0 0 0 0 0 0 2.4843 1.5940 0.9653 S 0 0 0 0 0 0 1.2278 2.2084 -0.2375 C 0 0 0 0 0 0 0.4001 1.4912 -0.9301 N 0 0 0 0 0 0 0.4791 0.1080 -0.7812 C 0 0 0 0 0 0 1.3916 -0.6447 -1.5530 C 0 0 0 0 0 0 1.4709 -2.0417 -1.3941 C 0 0 0 0 0 0 0.6300 -2.6955 -0.4732 C 0 0 0 0 0 0 -0.2956 -1.9518 0.2840 C 0 0 0 0 0 0 -0.3745 -0.5544 0.1268 C 0 0 0 0 0 0 5.0933 2.5556 1.4574 C 0 0 0 0 0 0 5.9674 3.4181 1.4788 O 0 0 0 0 0 0 5.2924 1.2551 1.7383 N 0 0 0 0 0 0 6.4758 0.5523 2.0930 C 0 0 0 0 0 0 7.7257 1.1648 2.3538 C 0 0 0 0 0 0 8.8402 0.3765 2.7067 C 0 0 0 0 0 0 8.7303 -1.0271 2.8077 C 0 0 0 0 0 0 7.4830 -1.6324 2.5497 C 0 0 0 0 0 0 6.3662 -0.8509 2.1971 C 0 0 0 0 0 0 9.9212 -1.8667 3.1858 C 0 0 0 0 0 0 9.7771 -3.1077 3.2627 O 0 0 0 0 0 0 -5.5498 8.7972 -0.6485 H 0 0 0 0 0 0 -7.0224 8.8106 0.3145 H 0 0 0 0 0 0 -5.4848 9.1684 1.0918 H 0 0 0 0 0 0 -5.3366 4.6851 1.1202 H 0 0 0 0 0 0 -3.1206 3.5897 1.2638 H 0 0 0 0 0 0 -1.2105 7.3608 0.4009 H 0 0 0 0 0 0 -3.3977 8.4519 0.2572 H 0 0 0 0 0 0 -0.6982 3.9049 1.6347 H 0 0 0 0 0 0 0.0647 5.4500 1.3514 H 0 0 0 0 0 0 -0.1409 5.0831 -1.1441 H 0 0 0 0 0 0 -0.9216 3.5787 -0.8633 H 0 0 0 0 0 0 3.8887 3.1542 -1.0775 H 0 0 0 0 0 0 4.3941 4.5769 -0.1930 H 0 0 0 0 0 0 2.0385 -0.1530 -2.2651 H 0 0 0 0 0 0 2.1778 -2.6118 -1.9796 H 0 0 0 0 0 0 0.6930 -3.7673 -0.3508 H 0 0 0 0 0 0 -0.9453 -2.4532 0.9862 H 0 0 0 0 0 0 -1.0887 0.0088 0.7098 H 0 0 0 0 0 0 4.4698 0.6779 1.6602 H 0 0 0 0 0 0 7.8655 2.2324 2.2967 H 0 0 0 0 0 0 9.7959 0.8403 2.9063 H 0 0 0 0 0 0 7.3987 -2.7072 2.6279 H 0 0 0 0 0 0 5.4287 -1.3508 2.0077 H 0 0 0 0 0 0 11.0119 -1.2964 3.4103 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 18 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 48 1 0 0 0 14 49 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 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 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 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03970129 > 15_R_17_26_14_16 > -4.75749 > 0.0001218 > 1 > 15_R_17_26_14_16 $$$$ ZINC03970356 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.3438 15.5972 2.6118 C 0 0 0 0 0 0 6.5733 14.3529 1.7801 C 0 0 0 0 0 0 7.8718 14.0173 1.3450 C 0 0 0 0 0 0 8.0800 12.8559 0.5750 C 0 0 0 0 0 0 6.9944 12.0221 0.2316 C 0 0 0 0 0 0 5.6978 12.3562 0.6798 C 0 0 0 0 0 0 5.4877 13.5170 1.4483 C 0 0 0 0 0 0 7.2276 10.8270 -0.5776 C 0 0 0 0 0 0 8.2264 9.9634 -0.3383 N 0 0 0 0 0 0 8.1372 8.9703 -1.3071 N 0 0 0 0 0 0 7.0965 9.3019 -2.0755 C 0 0 0 0 0 0 6.5342 10.4456 -1.6653 N 0 0 0 0 0 0 5.4740 11.1327 -2.2905 C 0 0 0 0 0 0 5.7521 12.1823 -3.1921 C 0 0 0 0 0 0 4.6942 12.8721 -3.8170 C 0 0 0 0 0 0 3.3595 12.5165 -3.5385 C 0 0 0 0 0 0 3.0840 11.4702 -2.6371 C 0 0 0 0 0 0 4.1389 10.7758 -2.0173 C 0 0 0 0 0 0 6.5457 8.3995 -3.4907 S 0 0 0 0 0 0 6.9601 6.7124 -2.9320 C 0 0 0 0 0 0 6.1458 6.1980 -1.7413 C 0 0 0 0 0 0 6.5909 5.2681 -1.0694 O 0 0 0 0 0 0 4.9533 6.7715 -1.5160 N 0 0 0 0 0 0 4.1314 6.4517 -0.4898 N 0 0 0 0 0 0 3.0214 7.1007 -0.4207 C 0 0 0 0 0 0 2.0233 6.8818 0.6549 C 0 0 0 0 0 0 2.1689 5.7285 1.4696 C 0 0 0 0 0 0 1.2313 5.4106 2.4685 C 0 0 0 0 0 0 0.1191 6.2421 2.6695 C 0 0 0 0 0 0 -0.0374 7.3949 1.8799 C 0 0 0 0 0 0 0.9034 7.7462 0.8824 C 0 0 0 0 0 0 0.6561 9.0352 0.1285 C 0 0 0 0 0 0 1.6153 9.6816 -0.3461 O 0 0 0 0 0 0 5.3615 16.0236 2.4059 H 0 0 0 0 0 0 6.3968 15.3532 3.6730 H 0 0 0 0 0 0 7.0939 16.3575 2.3936 H 0 0 0 0 0 0 8.7130 14.6444 1.6014 H 0 0 0 0 0 0 9.0760 12.5973 0.2456 H 0 0 0 0 0 0 4.8555 11.7195 0.4457 H 0 0 0 0 0 0 4.4871 13.7536 1.7822 H 0 0 0 0 0 0 6.7739 12.4605 -3.4039 H 0 0 0 0 0 0 4.9047 13.6772 -4.5050 H 0 0 0 0 0 0 2.5422 13.0464 -4.0057 H 0 0 0 0 0 0 2.0632 11.1968 -2.3986 H 0 0 0 0 0 0 3.9055 9.9887 -1.3138 H 0 0 0 0 0 0 8.0210 6.6593 -2.6861 H 0 0 0 0 0 0 6.8008 6.0270 -3.7632 H 0 0 0 0 0 0 4.6308 7.5155 -2.1190 H 0 0 0 0 0 0 2.7916 7.8322 -1.1948 H 0 0 0 0 0 0 3.0061 5.0612 1.3235 H 0 0 0 0 0 0 1.3638 4.5249 3.0712 H 0 0 0 0 0 0 -0.6117 6.0060 3.4282 H 0 0 0 0 0 0 -0.8881 8.0421 2.0426 H 0 0 0 0 0 0 -0.5201 9.4482 0.0279 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 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 20 21 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 48 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03970356 > 17.5989 > 0.000121213 > 1 $$$$ ZINC03970362 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.8344 15.7802 2.6623 C 0 0 0 0 0 0 6.1574 15.4268 2.2839 O 0 0 0 0 0 0 6.3313 14.2502 1.5881 C 0 0 0 0 0 0 7.6537 13.8897 1.2573 C 0 0 0 0 0 0 7.9229 12.7022 0.5477 C 0 0 0 0 0 0 6.8652 11.8593 0.1511 C 0 0 0 0 0 0 5.5413 12.2093 0.4849 C 0 0 0 0 0 0 5.2727 13.3935 1.1955 C 0 0 0 0 0 0 7.1406 10.6327 -0.5900 C 0 0 0 0 0 0 8.0126 9.7001 -0.1781 N 0 0 0 0 0 0 7.9814 8.6809 -1.1235 N 0 0 0 0 0 0 7.1027 9.0702 -2.0505 C 0 0 0 0 0 0 6.6031 10.2799 -1.7705 N 0 0 0 0 0 0 5.7350 11.0462 -2.5762 C 0 0 0 0 0 0 6.2698 11.9941 -3.4747 C 0 0 0 0 0 0 5.4086 12.7694 -4.2764 C 0 0 0 0 0 0 4.0129 12.6027 -4.1774 C 0 0 0 0 0 0 3.4795 11.6572 -3.2800 C 0 0 0 0 0 0 4.3399 10.8753 -2.4878 C 0 0 0 0 0 0 6.6520 8.1427 -3.4855 S 0 0 0 0 0 0 6.9444 6.4528 -2.8527 C 0 0 0 0 0 0 5.9990 5.9709 -1.7454 C 0 0 0 0 0 0 6.2297 4.8942 -1.1954 O 0 0 0 0 0 0 4.9386 6.7387 -1.4507 N 0 0 0 0 0 0 4.0826 6.5113 -0.4273 N 0 0 0 0 0 0 3.1875 7.4153 -0.2283 C 0 0 0 0 0 0 2.1983 7.3544 0.8740 C 0 0 0 0 0 0 2.0274 6.1151 1.5438 C 0 0 0 0 0 0 1.0642 5.9543 2.5559 C 0 0 0 0 0 0 0.2448 7.0353 2.9154 C 0 0 0 0 0 0 0.4071 8.2745 2.2710 C 0 0 0 0 0 0 1.3829 8.4665 1.2638 C 0 0 0 0 0 0 1.4999 9.8572 0.6759 C 0 0 0 0 0 0 2.5905 10.2595 0.2147 O 0 0 0 0 0 0 4.8561 16.7184 3.2162 H 0 0 0 0 0 0 4.1960 15.9271 1.7899 H 0 0 0 0 0 0 4.3896 15.0243 3.3113 H 0 0 0 0 0 0 8.4689 14.5305 1.5575 H 0 0 0 0 0 0 8.9407 12.4322 0.3078 H 0 0 0 0 0 0 4.7177 11.5638 0.2095 H 0 0 0 0 0 0 4.2394 13.6071 1.4256 H 0 0 0 0 0 0 7.3387 12.1312 -3.5463 H 0 0 0 0 0 0 5.8175 13.4985 -4.9598 H 0 0 0 0 0 0 3.3479 13.2050 -4.7791 H 0 0 0 0 0 0 2.4101 11.5347 -3.1760 H 0 0 0 0 0 0 3.9180 10.1685 -1.7907 H 0 0 0 0 0 0 7.9714 6.3694 -2.4968 H 0 0 0 0 0 0 6.8519 5.7589 -3.6872 H 0 0 0 0 0 0 4.7892 7.5983 -1.9583 H 0 0 0 0 0 0 3.1384 8.2631 -0.9089 H 0 0 0 0 0 0 2.6340 5.2630 1.2728 H 0 0 0 0 0 0 0.9516 4.9999 3.0474 H 0 0 0 0 0 0 -0.5027 6.9234 3.6863 H 0 0 0 0 0 0 -0.2158 9.1108 2.5570 H 0 0 0 0 0 0 0.4921 10.5973 0.6946 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 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 12 13 1 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 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 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 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03970362 > 16.9599 > 0.000143886 > 1 $$$$ ZINC03970395 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3234 15.6919 -3.4314 C 0 0 0 0 0 0 1.9692 14.3702 -3.0562 O 0 0 0 0 0 0 2.9739 13.5179 -2.6532 C 0 0 0 0 0 0 2.5855 12.2534 -2.1668 C 0 0 0 0 0 0 3.5459 11.3179 -1.7394 C 0 0 0 0 0 0 4.9150 11.6416 -1.7863 C 0 0 0 0 0 0 5.3169 12.9038 -2.2682 C 0 0 0 0 0 0 4.3545 13.8363 -2.7016 C 0 0 0 0 0 0 5.8918 10.7168 -1.3600 N 0 0 0 0 0 0 6.5598 10.7196 -0.1926 C 0 0 0 0 0 0 7.5179 9.7798 -0.2029 N 0 0 0 0 0 0 7.4237 9.1267 -1.4261 N 0 0 0 0 0 0 6.4227 9.7205 -2.0805 C 0 0 0 0 0 0 5.8769 9.2991 -3.7090 S 0 0 0 0 0 0 6.4082 7.5496 -3.7659 C 0 0 0 0 0 0 5.6621 6.5895 -2.8317 C 0 0 0 0 0 0 6.0535 5.4268 -2.7332 O 0 0 0 0 0 0 4.5879 7.0673 -2.1869 N 0 0 0 0 0 0 3.9212 6.4217 -1.2038 N 0 0 0 0 0 0 3.0193 7.1159 -0.6021 C 0 0 0 0 0 0 2.2319 6.6145 0.5477 C 0 0 0 0 0 0 2.2227 5.2156 0.7847 C 0 0 0 0 0 0 1.4529 4.6517 1.8177 C 0 0 0 0 0 0 0.6695 5.4814 2.6344 C 0 0 0 0 0 0 0.6750 6.8715 2.4218 C 0 0 0 0 0 0 1.4559 7.4651 1.4010 C 0 0 0 0 0 0 1.4198 8.9767 1.2967 C 0 0 0 0 0 0 2.3826 9.6031 0.8013 O 0 0 0 0 0 0 6.3429 11.6307 0.9280 C 0 0 0 0 0 0 5.0482 11.8311 1.4531 C 0 0 0 0 0 0 4.8467 12.7166 2.5287 C 0 0 0 0 0 0 5.9395 13.4076 3.0874 C 0 0 0 0 0 0 7.2356 13.2070 2.5728 C 0 0 0 0 0 0 7.4363 12.3184 1.4972 C 0 0 0 0 0 0 1.4189 16.2526 -3.6664 H 0 0 0 0 0 0 2.8336 16.2134 -2.6203 H 0 0 0 0 0 0 2.9551 15.6969 -4.3205 H 0 0 0 0 0 0 1.5378 11.9967 -2.1010 H 0 0 0 0 0 0 3.2185 10.3651 -1.3514 H 0 0 0 0 0 0 6.3653 13.1602 -2.3049 H 0 0 0 0 0 0 4.7014 14.7906 -3.0642 H 0 0 0 0 0 0 7.4758 7.4851 -3.5549 H 0 0 0 0 0 0 6.2737 7.1876 -4.7843 H 0 0 0 0 0 0 4.3073 8.0250 -2.3391 H 0 0 0 0 0 0 2.8108 8.1230 -0.9591 H 0 0 0 0 0 0 2.8052 4.5553 0.1585 H 0 0 0 0 0 0 1.4600 3.5839 1.9754 H 0 0 0 0 0 0 0.0696 5.0609 3.4275 H 0 0 0 0 0 0 0.0810 7.5108 3.0602 H 0 0 0 0 0 0 4.2018 11.2931 1.0454 H 0 0 0 0 0 0 3.8488 12.8491 2.9230 H 0 0 0 0 0 0 5.7809 14.0818 3.9161 H 0 0 0 0 0 0 8.0759 13.7281 3.0066 H 0 0 0 0 0 0 8.4302 12.1558 1.1061 H 0 0 0 0 0 0 0.4186 9.5781 1.7438 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 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 12 13 2 0 0 0 13 14 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 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 27 28 2 0 0 0 27 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03970395 > 17.9908 > 0.000106491 > 1 $$$$ ZINC03970421 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.2112 1.7622 -7.3055 C 0 0 0 0 0 0 -3.8256 1.5417 -7.4272 C 0 0 0 0 0 0 -3.0425 1.3225 -6.2772 C 0 0 0 0 0 0 -3.6401 1.3330 -4.9984 C 0 0 0 0 0 0 -5.0321 1.5375 -4.8827 C 0 0 0 0 0 0 -5.8144 1.7566 -6.0329 C 0 0 0 0 0 0 -2.8683 1.1113 -3.8607 N 0 0 0 0 0 0 -2.3804 2.1597 -3.2752 C 0 0 0 0 0 0 -1.6061 2.0722 -2.1193 N 0 0 0 0 0 0 -1.0925 3.2183 -1.6227 C 0 0 0 0 0 0 -0.2916 3.2393 -0.6881 O 0 0 0 0 0 0 -1.5550 4.3945 -2.3489 C 0 0 0 0 0 0 -1.2881 5.6771 -2.0303 C 0 0 0 0 0 0 -0.6001 6.2371 -0.9074 C 0 0 0 0 0 0 0.5840 6.9200 -0.8774 C 0 0 0 0 0 0 0.8420 7.2927 0.4682 C 0 0 0 0 0 0 -0.2090 6.8542 1.2207 C 0 0 0 0 0 0 -1.1209 6.2180 0.3909 N 0 0 0 0 0 0 -2.3596 5.6904 0.8509 C 0 0 0 0 0 0 -2.4285 5.0282 2.0979 C 0 0 0 0 0 0 -3.6708 4.6093 2.6187 C 0 0 0 0 0 0 -4.8576 4.8027 1.8822 C 0 0 0 0 0 0 -4.7838 5.4290 0.6188 C 0 0 0 0 0 0 -3.5503 5.8892 0.1167 C 0 0 0 0 0 0 -6.1662 4.4094 2.4311 N 0 3 0 0 0 0 -6.4127 4.7224 3.5912 O 0 0 0 0 0 0 -6.9899 3.9484 1.6427 O 0 5 0 0 0 0 -2.5140 3.9037 -3.7295 S 0 0 0 0 0 0 -1.5013 0.7962 -1.3811 C 0 0 0 0 0 0 -2.1300 0.8650 0.0014 C 0 0 0 0 0 0 -1.3385 0.7231 1.1600 C 0 0 0 0 0 0 -1.9243 0.8572 2.4340 C 0 0 0 0 0 0 -3.3016 1.1366 2.5641 C 0 0 0 0 0 0 -4.0927 1.2532 1.4007 C 0 0 0 0 0 0 -3.5124 1.1172 0.1258 C 0 0 0 0 0 0 -3.9130 1.3453 3.9209 C 0 0 0 0 0 0 -5.0970 1.7446 3.9791 O 0 0 0 0 0 0 -5.8128 1.9274 -8.1875 H 0 0 0 0 0 0 -3.3627 1.5357 -8.4031 H 0 0 0 0 0 0 -1.9814 1.1458 -6.3786 H 0 0 0 0 0 0 -5.5038 1.5261 -3.9099 H 0 0 0 0 0 0 -6.8786 1.9153 -5.9363 H 0 0 0 0 0 0 -1.7049 6.4259 -2.6862 H 0 0 0 0 0 0 1.2115 7.1138 -1.7346 H 0 0 0 0 0 0 1.7008 7.8278 0.8459 H 0 0 0 0 0 0 -0.4011 6.9478 2.2801 H 0 0 0 0 0 0 -1.5327 4.8459 2.6733 H 0 0 0 0 0 0 -3.7225 4.1198 3.5827 H 0 0 0 0 0 0 -5.6911 5.5886 0.0556 H 0 0 0 0 0 0 -3.5302 6.4160 -0.8240 H 0 0 0 0 0 0 -1.9373 -0.0587 -1.8975 H 0 0 0 0 0 0 -0.4423 0.5549 -1.2789 H 0 0 0 0 0 0 -0.2765 0.5452 1.0835 H 0 0 0 0 0 0 -1.3207 0.7736 3.3265 H 0 0 0 0 0 0 -5.1483 1.4638 1.5027 H 0 0 0 0 0 0 -4.1331 1.2236 -0.7507 H 0 0 0 0 0 0 -3.2054 1.1697 4.9372 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 28 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 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 43 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 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 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 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 3 25 1 27 -1 57 -1 M END > ZINC03970421 > 24.0036 > 0.000122885 > 1 $$$$ ZINC03970422 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -3.1080 7.9938 1.4944 C 0 0 0 0 0 0 -3.2372 6.7739 0.8038 C 0 0 0 0 0 0 -2.9879 5.5589 1.4701 C 0 0 0 0 0 0 -2.5944 5.5547 2.8297 C 0 0 0 0 0 0 -2.4912 6.7801 3.5196 C 0 0 0 0 0 0 -2.7385 7.9959 2.8531 C 0 0 0 0 0 0 -2.3543 4.3652 3.5235 N 0 0 0 0 0 0 -1.5078 3.4709 3.1045 C 0 0 0 0 0 0 -0.5574 3.6087 2.0867 N 0 0 0 0 0 0 -0.1678 2.4693 1.4805 C 0 0 0 0 0 0 0.5790 2.4599 0.5004 O 0 0 0 0 0 0 -0.7084 1.2879 2.1425 C 0 0 0 0 0 0 -0.6766 0.0192 1.6819 C 0 0 0 0 0 0 -0.2665 -0.5321 0.4229 C 0 0 0 0 0 0 0.6156 -1.5431 0.1607 C 0 0 0 0 0 0 0.6783 -1.7193 -1.2485 C 0 0 0 0 0 0 -0.1842 -0.8234 -1.8124 C 0 0 0 0 0 0 -0.7863 -0.0983 -0.7981 N 0 0 0 0 0 0 -1.7634 0.8999 -1.0151 C 0 0 0 0 0 0 -3.0324 0.8028 -0.4087 C 0 0 0 0 0 0 -3.9863 1.8228 -0.5980 C 0 0 0 0 0 0 -3.6880 2.9505 -1.3993 C 0 0 0 0 0 0 -2.4167 3.0311 -2.0147 C 0 0 0 0 0 0 -1.4636 2.0101 -1.8298 C 0 0 0 0 0 0 -4.6828 4.0277 -1.5830 N 0 3 0 0 0 0 -4.3578 5.0116 -2.2399 O 0 0 0 0 0 0 -5.7870 3.8892 -1.0670 O 0 5 0 0 0 0 -1.4169 1.7710 3.6720 S 0 0 0 0 0 0 0.3053 4.8060 2.0240 C 0 0 0 0 0 0 1.6102 4.6252 2.7841 C 0 0 0 0 0 0 1.6357 4.8406 4.1780 C 0 0 0 0 0 0 2.8279 4.6478 4.9028 C 0 0 0 0 0 0 4.0088 4.2368 4.2476 C 0 0 0 0 0 0 3.9777 4.0254 2.8515 C 0 0 0 0 0 0 2.7870 4.2177 2.1215 C 0 0 0 0 0 0 5.2790 4.0242 5.0280 C 0 0 0 0 0 0 6.3101 3.6670 4.4150 O 0 0 0 0 0 0 -3.2972 8.9270 0.9839 H 0 0 0 0 0 0 -3.5300 6.7708 -0.2363 H 0 0 0 0 0 0 -3.0980 4.6302 0.9317 H 0 0 0 0 0 0 -2.2086 6.7908 4.5628 H 0 0 0 0 0 0 -2.6434 8.9300 3.3870 H 0 0 0 0 0 0 -1.1140 -0.7206 2.3350 H 0 0 0 0 0 0 1.1767 -2.0862 0.9076 H 0 0 0 0 0 0 1.2924 -2.4247 -1.7893 H 0 0 0 0 0 0 -0.4324 -0.6370 -2.8470 H 0 0 0 0 0 0 -3.2668 -0.0500 0.2121 H 0 0 0 0 0 0 -4.9511 1.7405 -0.1182 H 0 0 0 0 0 0 -2.1612 3.8861 -2.6241 H 0 0 0 0 0 0 -0.4835 2.0951 -2.2785 H 0 0 0 0 0 0 0.5294 5.0312 0.9800 H 0 0 0 0 0 0 -0.1586 5.7100 2.4067 H 0 0 0 0 0 0 0.7447 5.1524 4.7021 H 0 0 0 0 0 0 2.8536 4.8101 5.9711 H 0 0 0 0 0 0 4.8815 3.7069 2.3515 H 0 0 0 0 0 0 2.7827 4.0345 1.0569 H 0 0 0 0 0 0 5.2602 4.2097 6.2661 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 28 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 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 43 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 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 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 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 3 25 1 27 -1 57 -1 M END > ZINC03970422 > 34.9402 > 0.000103926 > 1 $$$$ ZINC03970423 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 4.4588 -1.6297 -0.8821 C 0 0 0 0 0 0 5.1281 -0.4119 -1.1104 C 0 0 0 0 0 0 4.9748 0.6572 -0.2070 C 0 0 0 0 0 0 4.1428 0.5172 0.9248 C 0 0 0 0 0 0 3.4872 -0.7106 1.1590 C 0 0 0 0 0 0 3.6409 -1.7796 0.2547 C 0 0 0 0 0 0 3.9978 1.5740 1.8194 N 0 0 0 0 0 0 3.0527 2.4241 1.5659 C 0 0 0 0 0 0 2.8285 3.5405 2.3700 N 0 0 0 0 0 0 1.7776 4.3289 2.0659 C 0 0 0 0 0 0 1.4420 5.2995 2.7489 O 0 0 0 0 0 0 1.0727 3.8916 0.8703 C 0 0 0 0 0 0 0.0031 4.5489 0.3750 C 0 0 0 0 0 0 -0.8032 4.2933 -0.7873 C 0 0 0 0 0 0 -0.6520 3.4279 -1.8392 C 0 0 0 0 0 0 -1.7592 3.5898 -2.7154 C 0 0 0 0 0 0 -2.5719 4.5423 -2.1741 C 0 0 0 0 0 0 -2.0050 4.9723 -0.9876 N 0 0 0 0 0 0 -2.5901 5.9467 -0.1513 C 0 0 0 0 0 0 -3.0599 5.5921 1.1291 C 0 0 0 0 0 0 -3.6500 6.5670 1.9582 C 0 0 0 0 0 0 -3.7822 7.9055 1.5174 C 0 0 0 0 0 0 -3.3067 8.2483 0.2290 C 0 0 0 0 0 0 -2.7157 7.2753 -0.6020 C 0 0 0 0 0 0 -4.4121 8.9242 2.3836 N 0 3 0 0 0 0 -4.5206 10.0669 1.9499 O 0 0 0 0 0 0 -4.8142 8.5760 3.4894 O 0 5 0 0 0 0 1.8240 2.4339 0.2414 S 0 0 0 0 0 0 3.8285 3.9389 3.3778 C 0 0 0 0 0 0 4.8252 4.9459 2.8268 C 0 0 0 0 0 0 5.9902 4.4914 2.1740 C 0 0 0 0 0 0 6.8988 5.4156 1.6216 C 0 0 0 0 0 0 6.6566 6.8036 1.7114 C 0 0 0 0 0 0 5.4910 7.2524 2.3707 C 0 0 0 0 0 0 4.5791 6.3315 2.9252 C 0 0 0 0 0 0 7.6232 7.7880 1.1080 C 0 0 0 0 0 0 7.3771 9.0113 1.2075 O 0 0 0 0 0 0 4.5798 -2.4499 -1.5746 H 0 0 0 0 0 0 5.7644 -0.2954 -1.9757 H 0 0 0 0 0 0 5.4985 1.5868 -0.3847 H 0 0 0 0 0 0 2.8649 -0.8349 2.0333 H 0 0 0 0 0 0 3.1347 -2.7161 0.4366 H 0 0 0 0 0 0 -0.2743 5.4420 0.9178 H 0 0 0 0 0 0 0.1767 2.7520 -1.9855 H 0 0 0 0 0 0 -1.9385 3.0647 -3.6425 H 0 0 0 0 0 0 -3.5097 4.9531 -2.5197 H 0 0 0 0 0 0 -2.9622 4.5730 1.4751 H 0 0 0 0 0 0 -4.0019 6.2838 2.9398 H 0 0 0 0 0 0 -3.3921 9.2654 -0.1257 H 0 0 0 0 0 0 -2.3498 7.5488 -1.5815 H 0 0 0 0 0 0 3.3249 4.3851 4.2370 H 0 0 0 0 0 0 4.3686 3.0886 3.7957 H 0 0 0 0 0 0 6.1927 3.4343 2.0850 H 0 0 0 0 0 0 7.7913 5.0732 1.1172 H 0 0 0 0 0 0 5.3054 8.3151 2.4371 H 0 0 0 0 0 0 3.6868 6.6978 3.4114 H 0 0 0 0 0 0 8.6391 7.3498 0.5221 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 28 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 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 43 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 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 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 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 3 25 1 27 -1 57 -1 M END > ZINC03970423 > 21.8819 > 5.4756e-05 > 1 $$$$ ZINC03970425 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 9.7573 2.7149 1.1581 C 0 0 0 0 0 0 9.2661 1.4553 0.7240 O 0 0 0 0 0 0 10.1000 0.5611 0.1802 C 0 0 0 0 0 0 11.3224 0.6666 0.0791 O 0 0 0 0 0 0 9.3651 -0.6799 -0.3232 C 0 0 0 0 0 0 8.5465 -0.4837 -1.5080 N 0 0 0 0 0 0 7.3685 0.2534 -1.5350 C 0 0 0 0 0 0 6.8907 0.2890 -2.8162 C 0 0 0 0 0 0 7.7720 -0.4873 -3.6328 C 0 0 0 0 0 0 8.8187 -0.9626 -2.7849 C 0 0 0 0 0 0 9.8702 -1.7519 -3.2904 C 0 0 0 0 0 0 9.8957 -2.0898 -4.6564 C 0 0 0 0 0 0 8.8723 -1.6351 -5.5101 C 0 0 0 0 0 0 7.8245 -0.8397 -5.0020 C 0 0 0 0 0 0 5.7081 1.0246 -3.2828 C 0 0 0 0 0 0 4.5821 1.2618 -2.5787 C 0 0 0 0 0 0 3.5811 2.2257 -3.0053 C 0 0 0 0 0 0 3.5979 2.8370 -4.0767 O 0 0 0 0 0 0 2.6887 2.4883 -2.0316 N 0 0 0 0 0 0 2.5809 1.5188 -1.0298 C 0 0 0 0 0 0 1.5488 1.3054 -0.2676 N 0 0 0 0 0 0 0.3281 1.9570 -0.4659 C 0 0 0 0 0 0 -0.2342 2.6803 0.6062 C 0 0 0 0 0 0 -1.4656 3.3454 0.4505 C 0 0 0 0 0 0 -2.1526 3.2789 -0.7766 C 0 0 0 0 0 0 -1.6102 2.5396 -1.8449 C 0 0 0 0 0 0 -0.3787 1.8746 -1.6891 C 0 0 0 0 0 0 4.1226 0.5974 -1.0146 S 0 0 0 0 0 0 2.4767 3.9059 -1.6694 C 0 0 0 0 0 0 3.6853 4.4603 -0.9231 C 0 0 0 0 0 0 3.7408 4.3529 0.4826 C 0 0 0 0 0 0 4.9237 4.6830 1.1719 C 0 0 0 0 0 0 6.0655 5.1231 0.4685 C 0 0 0 0 0 0 5.9873 5.2808 -0.9325 C 0 0 0 0 0 0 4.8039 4.9571 -1.6262 C 0 0 0 0 0 0 7.3561 5.3823 1.1978 C 0 0 0 0 0 0 8.3712 5.6969 0.5372 O 0 0 0 0 0 0 10.6687 2.6096 1.7474 H 0 0 0 0 0 0 9.9646 3.3638 0.3064 H 0 0 0 0 0 0 9.0122 3.2052 1.7833 H 0 0 0 0 0 0 8.7242 -1.0490 0.4771 H 0 0 0 0 0 0 10.0975 -1.4609 -0.5225 H 0 0 0 0 0 0 7.0013 0.7456 -0.6429 H 0 0 0 0 0 0 10.6587 -2.0860 -2.6342 H 0 0 0 0 0 0 10.7032 -2.6907 -5.0504 H 0 0 0 0 0 0 8.8948 -1.8890 -6.5605 H 0 0 0 0 0 0 7.0479 -0.4844 -5.6617 H 0 0 0 0 0 0 5.8423 1.5475 -4.2203 H 0 0 0 0 0 0 0.2870 2.7358 1.5515 H 0 0 0 0 0 0 -1.8807 3.9067 1.2747 H 0 0 0 0 0 0 -3.0967 3.7904 -0.8959 H 0 0 0 0 0 0 -2.1389 2.4803 -2.7849 H 0 0 0 0 0 0 0.0212 1.3051 -2.5155 H 0 0 0 0 0 0 2.3117 4.5019 -2.5688 H 0 0 0 0 0 0 1.5874 4.0668 -1.0651 H 0 0 0 0 0 0 2.8971 3.9703 1.0377 H 0 0 0 0 0 0 4.9832 4.5683 2.2451 H 0 0 0 0 0 0 6.8615 5.6214 -1.4696 H 0 0 0 0 0 0 4.7843 5.0394 -2.7033 H 0 0 0 0 0 0 7.3881 5.2256 2.4391 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 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 44 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 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 28 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 29 1 0 0 0 20 21 2 0 0 0 20 28 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03970425 > 20.0264 > 8.41712e-05 > 1 $$$$ ZINC03970426 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -4.4964 5.7256 -10.2411 C 0 0 0 0 0 0 -5.0280 5.8682 -8.9365 O 0 0 0 0 0 0 -4.3910 6.6532 -8.0587 C 0 0 0 0 0 0 -3.3580 7.2831 -8.2902 O 0 0 0 0 0 0 -5.0939 6.6921 -6.7012 C 0 0 0 0 0 0 -4.5257 7.5648 -5.6889 N 0 0 0 0 0 0 -3.8006 7.1317 -4.5850 C 0 0 0 0 0 0 -3.4425 8.2137 -3.8238 C 0 0 0 0 0 0 -3.9589 9.3815 -4.4774 C 0 0 0 0 0 0 -4.6329 8.9483 -5.6576 C 0 0 0 0 0 0 -5.2536 9.8628 -6.5308 C 0 0 0 0 0 0 -5.2171 11.2392 -6.2413 C 0 0 0 0 0 0 -4.5628 11.6919 -5.0800 C 0 0 0 0 0 0 -3.9428 10.7720 -4.2093 C 0 0 0 0 0 0 -2.7005 8.2653 -2.5465 C 0 0 0 0 0 0 -2.4572 7.3528 -1.5756 C 0 0 0 0 0 0 -2.9479 5.9804 -1.4425 C 0 0 0 0 0 0 -3.6934 5.4010 -2.2280 O 0 0 0 0 0 0 -2.4943 5.3841 -0.3182 N 0 0 0 0 0 0 -1.4406 6.0261 0.3407 C 0 0 0 0 0 0 -0.5584 5.5002 1.1404 N 0 0 0 0 0 0 -0.4055 4.1195 1.2978 C 0 0 0 0 0 0 -0.1016 3.2751 0.2039 C 0 0 0 0 0 0 0.0546 1.8892 0.3977 C 0 0 0 0 0 0 -0.0741 1.3387 1.6870 C 0 0 0 0 0 0 -0.3499 2.1774 2.7836 C 0 0 0 0 0 0 -0.5061 3.5634 2.5899 C 0 0 0 0 0 0 -1.4727 7.7410 -0.1737 S 0 0 0 0 0 0 -3.2409 4.2957 0.3560 C 0 0 0 0 0 0 -4.7580 4.4353 0.3804 C 0 0 0 0 0 0 -5.3528 5.5328 1.0390 C 0 0 0 0 0 0 -6.7558 5.6501 1.0948 C 0 0 0 0 0 0 -7.5835 4.6749 0.4972 C 0 0 0 0 0 0 -6.9822 3.5831 -0.1667 C 0 0 0 0 0 0 -5.5790 3.4608 -0.2250 C 0 0 0 0 0 0 -9.0828 4.7951 0.5719 C 0 0 0 0 0 0 -9.7858 3.9089 0.0353 O 0 0 0 0 0 0 -4.4515 6.6896 -10.7495 H 0 0 0 0 0 0 -3.4911 5.3035 -10.2065 H 0 0 0 0 0 0 -5.1268 5.0585 -10.8287 H 0 0 0 0 0 0 -5.1261 5.6783 -6.3019 H 0 0 0 0 0 0 -6.1295 6.9931 -6.8589 H 0 0 0 0 0 0 -3.6092 6.0783 -4.4498 H 0 0 0 0 0 0 -5.7551 9.5059 -7.4163 H 0 0 0 0 0 0 -5.6947 11.9458 -6.9053 H 0 0 0 0 0 0 -4.5414 12.7483 -4.8519 H 0 0 0 0 0 0 -3.4528 11.1290 -3.3173 H 0 0 0 0 0 0 -2.2281 9.2232 -2.3892 H 0 0 0 0 0 0 0.0052 3.6834 -0.7907 H 0 0 0 0 0 0 0.2726 1.2484 -0.4441 H 0 0 0 0 0 0 0.0415 0.2748 1.8356 H 0 0 0 0 0 0 -0.4449 1.7587 3.7748 H 0 0 0 0 0 0 -0.7185 4.1997 3.4372 H 0 0 0 0 0 0 -2.9731 3.3514 -0.1187 H 0 0 0 0 0 0 -2.9641 4.2036 1.4053 H 0 0 0 0 0 0 -4.7427 6.2862 1.5127 H 0 0 0 0 0 0 -7.2178 6.4857 1.6012 H 0 0 0 0 0 0 -7.6170 2.8399 -0.6278 H 0 0 0 0 0 0 -5.1445 2.6170 -0.7388 H 0 0 0 0 0 0 -9.5778 5.7740 1.1759 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 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 44 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 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 28 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 29 1 0 0 0 20 21 2 0 0 0 20 28 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03970426 > 28.9476 > 5.97143e-05 > 1 $$$$ ZINC03970428 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 9.0189 -10.8038 -1.8759 C 0 0 0 0 0 0 7.7872 -10.3714 -2.4253 O 0 0 0 0 0 0 7.6346 -9.0779 -2.7351 C 0 0 0 0 0 0 8.4917 -8.2064 -2.5844 O 0 0 0 0 0 0 6.2495 -8.7807 -3.3113 C 0 0 0 0 0 0 5.9963 -7.4193 -3.7490 N 0 0 0 0 0 0 5.2136 -6.4972 -3.0635 C 0 0 0 0 0 0 5.1743 -5.3237 -3.7693 C 0 0 0 0 0 0 5.9646 -5.5089 -4.9508 C 0 0 0 0 0 0 6.4812 -6.8382 -4.9135 C 0 0 0 0 0 0 7.3087 -7.3369 -5.9384 C 0 0 0 0 0 0 7.6381 -6.5143 -7.0315 C 0 0 0 0 0 0 7.1361 -5.2005 -7.0941 C 0 0 0 0 0 0 6.3086 -4.7060 -6.0648 C 0 0 0 0 0 0 4.4583 -4.0712 -3.4551 C 0 0 0 0 0 0 3.3555 -3.8076 -2.7148 C 0 0 0 0 0 0 2.4405 -4.7426 -2.0592 C 0 0 0 0 0 0 2.5143 -5.9704 -2.1068 O 0 0 0 0 0 0 1.4717 -4.1141 -1.3601 N 0 0 0 0 0 0 1.4723 -2.7218 -1.3563 C 0 0 0 0 0 0 0.6340 -2.0355 -0.6445 N 0 0 0 0 0 0 0.7079 -0.6498 -0.7552 C 0 0 0 0 0 0 -0.0573 0.0219 -1.7327 C 0 0 0 0 0 0 0.0086 1.4240 -1.8440 C 0 0 0 0 0 0 0.8317 2.1628 -0.9722 C 0 0 0 0 0 0 1.5841 1.4983 0.0157 C 0 0 0 0 0 0 1.5186 0.0957 0.1278 C 0 0 0 0 0 0 2.7911 -2.1660 -2.4528 S 0 0 0 0 0 0 0.3272 -4.8454 -0.7831 C 0 0 0 0 0 0 -0.7790 -5.0836 -1.7987 C 0 0 0 0 0 0 -1.8322 -4.1527 -1.9190 C 0 0 0 0 0 0 -2.8442 -4.3478 -2.8795 C 0 0 0 0 0 0 -2.8188 -5.4723 -3.7327 C 0 0 0 0 0 0 -1.7631 -6.4018 -3.6061 C 0 0 0 0 0 0 -0.7480 -6.2107 -2.6467 C 0 0 0 0 0 0 -3.8983 -5.6736 -4.7631 C 0 0 0 0 0 0 -3.8484 -6.6860 -5.4976 O 0 0 0 0 0 0 9.2256 -10.2915 -0.9353 H 0 0 0 0 0 0 8.9835 -11.8754 -1.6804 H 0 0 0 0 0 0 9.8413 -10.6092 -2.5656 H 0 0 0 0 0 0 5.5028 -9.0455 -2.5628 H 0 0 0 0 0 0 6.0825 -9.4419 -4.1614 H 0 0 0 0 0 0 4.7533 -6.7639 -2.1238 H 0 0 0 0 0 0 7.6884 -8.3446 -5.8826 H 0 0 0 0 0 0 8.2711 -6.8907 -7.8227 H 0 0 0 0 0 0 7.3824 -4.5698 -7.9368 H 0 0 0 0 0 0 5.9222 -3.7005 -6.1259 H 0 0 0 0 0 0 4.9563 -3.2006 -3.8551 H 0 0 0 0 0 0 -0.6982 -0.5384 -2.4003 H 0 0 0 0 0 0 -0.5783 1.9298 -2.5969 H 0 0 0 0 0 0 0.8787 3.2387 -1.0571 H 0 0 0 0 0 0 2.2081 2.0641 0.6916 H 0 0 0 0 0 0 2.0915 -0.4071 0.8933 H 0 0 0 0 0 0 0.6567 -5.8134 -0.4019 H 0 0 0 0 0 0 -0.0862 -4.3433 0.0926 H 0 0 0 0 0 0 -1.8698 -3.2808 -1.2829 H 0 0 0 0 0 0 -3.6522 -3.6366 -2.9773 H 0 0 0 0 0 0 -1.7429 -7.2611 -4.2614 H 0 0 0 0 0 0 0.0551 -6.9295 -2.5761 H 0 0 0 0 0 0 -4.8094 -4.8196 -4.8530 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 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 44 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 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 28 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 29 1 0 0 0 20 21 2 0 0 0 20 28 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 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03970428 > 20.2653 > 8.40187e-05 > 1 $$$$ ZINC03970561 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.4319 -0.0388 -1.6150 C 0 0 0 0 0 0 4.1196 0.1786 -2.1068 O 0 0 0 0 0 0 3.1167 0.4703 -1.2037 C 0 0 0 0 0 0 3.3378 0.6138 0.1847 C 0 0 0 0 0 0 2.2724 0.9238 1.0443 C 0 0 0 0 0 0 0.9634 1.0959 0.5499 C 0 0 0 0 0 0 0.7231 0.9336 -0.8456 C 0 0 0 0 0 0 1.8123 0.6406 -1.7195 C 0 0 0 0 0 0 1.6727 0.4777 -3.0810 O 0 0 0 0 0 0 1.2589 1.6346 -3.7971 C 0 0 0 0 0 0 -0.6677 1.0636 -1.3840 C 0 0 0 0 0 0 -1.0508 2.2148 -1.7013 O 0 0 0 0 0 0 -0.0624 1.4144 1.5768 C 0 0 0 0 0 0 -0.7341 2.5106 1.6889 N 0 0 0 0 0 0 -0.7293 3.4010 0.6658 N 0 0 0 0 0 0 -0.9175 4.7192 0.7842 C 0 0 0 0 0 0 -1.0054 5.3038 1.8669 O 0 0 0 0 0 0 -0.9672 5.5187 -0.5157 C 0 0 0 0 0 0 -2.5801 6.2977 -0.8138 S 0 0 0 0 0 0 -3.1696 5.1241 -1.9854 C 0 0 0 0 0 0 -3.0225 5.2787 -3.3045 N 0 0 0 0 0 0 -3.6259 4.1698 -3.8849 N 0 0 0 0 0 0 -4.0936 3.4211 -2.8744 C 0 0 0 0 0 0 -3.8589 4.0117 -1.6891 N 0 0 0 0 0 0 -4.2694 3.5573 -0.4119 C 0 0 0 0 0 0 -3.9112 2.2700 0.0414 C 0 0 0 0 0 0 -4.3169 1.8232 1.3123 C 0 0 0 0 0 0 -5.0928 2.6578 2.1389 C 0 0 0 0 0 0 -5.4647 3.9397 1.6897 C 0 0 0 0 0 0 -5.0574 4.3867 0.4174 C 0 0 0 0 0 0 -4.8212 2.1777 -3.0819 C 0 0 0 0 0 0 -6.2301 2.1812 -3.1461 C 0 0 0 0 0 0 -6.9310 0.9734 -3.3388 C 0 0 0 0 0 0 -6.2230 -0.2387 -3.4661 C 0 0 0 0 0 0 -4.8152 -0.2415 -3.4055 C 0 0 0 0 0 0 -4.1164 0.9665 -3.2211 C 0 0 0 0 0 0 5.8275 0.8538 -1.1290 H 0 0 0 0 0 0 5.4624 -0.8773 -0.9180 H 0 0 0 0 0 0 6.0909 -0.2794 -2.4490 H 0 0 0 0 0 0 4.3178 0.4973 0.6178 H 0 0 0 0 0 0 2.4673 1.0384 2.1008 H 0 0 0 0 0 0 0.2032 1.5635 -4.0606 H 0 0 0 0 0 0 1.4146 2.5593 -3.2382 H 0 0 0 0 0 0 1.8247 1.7072 -4.7251 H 0 0 0 0 0 0 -0.1985 0.6701 2.3610 H 0 0 0 0 0 0 -0.7354 2.9796 -0.2791 H 0 0 0 0 0 0 -0.2167 6.3049 -0.4507 H 0 0 0 0 0 0 -0.6876 4.8930 -1.3656 H 0 0 0 0 0 0 -3.3064 1.6214 -0.5769 H 0 0 0 0 0 0 -4.0136 0.8422 1.6470 H 0 0 0 0 0 0 -5.3922 2.3165 3.1186 H 0 0 0 0 0 0 -6.0522 4.5855 2.3245 H 0 0 0 0 0 0 -5.3392 5.3747 0.0848 H 0 0 0 0 0 0 -6.7658 3.1130 -3.0430 H 0 0 0 0 0 0 -8.0097 0.9768 -3.3830 H 0 0 0 0 0 0 -6.7557 -1.1677 -3.6042 H 0 0 0 0 0 0 -4.2589 -1.1642 -3.4867 H 0 0 0 0 0 0 -3.0354 0.9661 -3.1586 H 0 0 0 0 0 0 -1.4146 0.0644 -1.4023 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 59 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 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 18 47 1 0 0 0 18 48 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 23 31 1 0 0 0 24 25 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03970561 > 36.9854 > 0.000125041 > 1 $$$$ ZINC03970657 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.2499 6.7185 0.3397 C 0 0 0 0 0 0 -4.0402 5.3643 -0.1671 N 0 0 0 0 0 0 -5.2627 4.5765 -0.3069 C 0 0 0 0 0 0 -2.8103 4.8771 -0.4793 C 0 0 0 0 0 0 -1.6339 5.5444 -0.0625 C 0 0 0 0 0 0 -0.3600 5.0363 -0.3825 C 0 0 0 0 0 0 -0.2266 3.8475 -1.1249 C 0 0 0 0 0 0 -1.3948 3.1803 -1.5515 C 0 0 0 0 0 0 -2.6684 3.6876 -1.2322 C 0 0 0 0 0 0 1.1242 3.3330 -1.4128 C 0 0 0 0 0 0 1.5492 2.0500 -1.3366 C 0 0 0 0 0 0 2.9522 1.7780 -1.6887 C 0 0 0 0 0 0 3.8462 2.6214 -1.6289 O 0 0 0 0 0 0 3.1880 0.5242 -2.0965 N 0 0 0 0 0 0 4.4007 -0.0766 -2.1172 N 0 0 0 0 0 0 4.4768 -1.1891 -2.7532 C 0 0 0 0 0 0 5.6500 -2.0222 -2.7229 C 0 0 0 0 0 0 6.1191 -2.9418 -3.6198 C 0 0 0 0 0 0 7.3007 -3.4870 -3.0431 C 0 0 0 0 0 0 7.4500 -2.8873 -1.8232 C 0 0 0 0 0 0 6.4619 -1.9700 -1.6303 O 0 0 0 0 0 0 8.4181 -3.0741 -0.7549 C 0 0 0 0 0 0 9.7337 -3.5099 -1.0273 C 0 0 0 0 0 0 10.6495 -3.7096 0.0243 C 0 0 0 0 0 0 10.2546 -3.4871 1.3583 C 0 0 0 0 0 0 8.9442 -3.0570 1.6568 C 0 0 0 0 0 0 8.0415 -2.8417 0.5908 C 0 0 0 0 0 0 8.5153 -2.8460 3.0888 C 0 0 0 0 0 0 7.3323 -2.5071 3.3243 O 0 0 0 0 0 0 0.6834 1.0636 -0.8268 N 0 0 0 0 0 0 0.2902 -0.0826 -1.4023 C 0 0 0 0 0 0 0.6833 -0.4758 -2.5008 O 0 0 0 0 0 0 -0.6900 -0.8721 -0.5897 C 0 0 0 0 0 0 -0.3271 -1.2829 0.7139 C 0 0 0 0 0 0 -1.2159 -2.0415 1.4993 C 0 0 0 0 0 0 -2.4775 -2.3952 0.9873 C 0 0 0 0 0 0 -2.8484 -1.9880 -0.3083 C 0 0 0 0 0 0 -1.9642 -1.2286 -1.1011 C 0 0 0 0 0 0 -2.5042 -0.7195 -2.6646 Cl 0 0 0 0 0 0 -3.6580 7.4393 -0.2260 H 0 0 0 0 0 0 -5.2919 7.0302 0.2598 H 0 0 0 0 0 0 -3.9591 6.7818 1.3891 H 0 0 0 0 0 0 -5.1157 3.5634 0.0699 H 0 0 0 0 0 0 -6.0943 5.0061 0.2529 H 0 0 0 0 0 0 -5.5584 4.5149 -1.3549 H 0 0 0 0 0 0 -1.6852 6.4503 0.5210 H 0 0 0 0 0 0 0.5208 5.5616 -0.0419 H 0 0 0 0 0 0 -1.3266 2.2829 -2.1484 H 0 0 0 0 0 0 -3.5318 3.1495 -1.5916 H 0 0 0 0 0 0 1.8254 4.0882 -1.7467 H 0 0 0 0 0 0 2.3873 -0.0641 -2.3140 H 0 0 0 0 0 0 3.6417 -1.5489 -3.3567 H 0 0 0 0 0 0 5.6684 -3.1915 -4.5683 H 0 0 0 0 0 0 7.9500 -4.2503 -3.4425 H 0 0 0 0 0 0 10.0511 -3.6906 -2.0431 H 0 0 0 0 0 0 11.6556 -4.0395 -0.1842 H 0 0 0 0 0 0 10.9481 -3.6479 2.1710 H 0 0 0 0 0 0 7.0405 -2.5118 0.8346 H 0 0 0 0 0 0 0.2075 1.3143 0.0258 H 0 0 0 0 0 0 0.6474 -1.0343 1.1133 H 0 0 0 0 0 0 -0.9242 -2.3585 2.4914 H 0 0 0 0 0 0 -3.1598 -2.9798 1.5875 H 0 0 0 0 0 0 -3.8196 -2.2555 -0.6980 H 0 0 0 0 0 0 9.3528 -3.0299 4.0022 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 50 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 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 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 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 64 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 M CHG 1 64 -1 M END > ZINC03970657 > 29.1637 > 0.000102136 > 1 $$$$ ZINC03970665 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -12.3709 13.6990 -0.6504 C 0 0 0 0 0 0 -12.2934 12.3168 -1.1179 N 0 0 0 0 0 0 -13.5109 11.8323 -1.7645 C 0 0 0 0 0 0 -11.1801 11.5516 -0.9728 C 0 0 0 0 0 0 -10.1416 11.9355 -0.0920 C 0 0 0 0 0 0 -8.9907 11.1390 0.0623 C 0 0 0 0 0 0 -8.8457 9.9373 -0.6573 C 0 0 0 0 0 0 -9.8733 9.5523 -1.5455 C 0 0 0 0 0 0 -11.0245 10.3478 -1.6994 C 0 0 0 0 0 0 -7.6387 9.1190 -0.4361 C 0 0 0 0 0 0 -7.5614 7.7717 -0.3106 C 0 0 0 0 0 0 -6.2151 7.2052 -0.0966 C 0 0 0 0 0 0 -5.2607 7.8646 0.3179 O 0 0 0 0 0 0 -6.0887 5.9006 -0.3697 N 0 0 0 0 0 0 -4.9604 5.1715 -0.1962 N 0 0 0 0 0 0 -4.9984 3.9503 -0.5949 C 0 0 0 0 0 0 -3.8456 3.0456 -0.4662 C 0 0 0 0 0 0 -3.9591 1.7143 -0.9193 C 0 0 0 0 0 0 -2.8711 0.8256 -0.8082 C 0 0 0 0 0 0 -1.6477 1.2500 -0.2423 C 0 0 0 0 0 0 -1.5353 2.5861 0.2115 C 0 0 0 0 0 0 -2.6238 3.4742 0.1002 C 0 0 0 0 0 0 -0.5155 0.2829 -0.1402 C 0 0 0 0 0 0 -0.5832 -0.8860 -0.5244 O 0 0 0 0 0 0 0.5870 0.8178 0.4145 O 0 0 0 0 0 0 1.7421 0.0135 0.5738 C 0 0 0 0 0 0 -8.7669 7.0378 -0.2896 N 0 0 0 0 0 0 -9.1067 5.8794 -0.8775 C 0 0 0 0 0 0 -8.3529 5.1941 -1.5671 O 0 0 0 0 0 0 -10.5520 5.5049 -0.7225 C 0 0 0 0 0 0 -11.2586 5.7893 0.4710 C 0 0 0 0 0 0 -12.6134 5.4247 0.5997 C 0 0 0 0 0 0 -13.2702 4.7655 -0.4566 C 0 0 0 0 0 0 -12.5703 4.4637 -1.6400 C 0 0 0 0 0 0 -11.2157 4.8278 -1.7696 C 0 0 0 0 0 0 -11.4587 14.2438 -0.8981 H 0 0 0 0 0 0 -13.1987 14.2414 -1.1090 H 0 0 0 0 0 0 -12.5074 13.7290 0.4313 H 0 0 0 0 0 0 -13.7464 10.8181 -1.4391 H 0 0 0 0 0 0 -14.3762 12.4516 -1.5248 H 0 0 0 0 0 0 -13.3908 11.8276 -2.8486 H 0 0 0 0 0 0 -10.2138 12.8409 0.4905 H 0 0 0 0 0 0 -8.2188 11.4542 0.7497 H 0 0 0 0 0 0 -9.7803 8.6538 -2.1372 H 0 0 0 0 0 0 -11.7778 10.0210 -2.3995 H 0 0 0 0 0 0 -6.7225 9.6961 -0.3996 H 0 0 0 0 0 0 -6.8758 5.4229 -0.8075 H 0 0 0 0 0 0 -5.9079 3.5510 -1.0486 H 0 0 0 0 0 0 -4.8832 1.3639 -1.3567 H 0 0 0 0 0 0 -2.9798 -0.1904 -1.1621 H 0 0 0 0 0 0 -0.6159 2.9475 0.6493 H 0 0 0 0 0 0 -2.5134 4.4905 0.4533 H 0 0 0 0 0 0 2.0986 -0.3496 -0.3910 H 0 0 0 0 0 0 2.5397 0.5954 1.0352 H 0 0 0 0 0 0 1.5323 -0.8453 1.2129 H 0 0 0 0 0 0 -9.5469 7.5425 0.1017 H 0 0 0 0 0 0 -10.7708 6.2773 1.3028 H 0 0 0 0 0 0 -13.1491 5.6450 1.5122 H 0 0 0 0 0 0 -14.3087 4.4838 -0.3563 H 0 0 0 0 0 0 -13.0709 3.9495 -2.4480 H 0 0 0 0 0 0 -10.6833 4.5878 -2.6800 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 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 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 47 1 0 0 0 15 16 2 0 0 0 16 17 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 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 53 1 0 0 0 26 54 1 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 30 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03970665 > 12.2496 > 8.48191e-05 > 1 $$$$ ZINC03970727 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.6586 -1.4347 -1.3137 C 0 0 0 0 0 0 0.1409 -0.1351 -1.1183 C 0 0 0 0 0 0 0.9978 0.1513 -2.3605 C 0 0 0 0 0 0 -0.7666 1.0760 -0.7987 C 0 0 0 0 0 0 -1.5896 0.9970 0.5106 C 0 0 1 0 0 0 -2.2531 0.1319 0.4586 H 0 0 0 0 0 0 -0.7662 0.8606 1.7959 C 0 0 0 0 0 0 -0.4669 1.8591 2.4539 O 0 0 0 0 0 0 -0.3943 -0.3666 2.1621 N 0 0 0 0 0 0 0.4196 -0.5436 3.2890 N 0 0 0 0 0 0 0.9540 -1.7365 3.5528 C 0 0 0 0 0 0 0.7295 -2.7276 2.8554 O 0 0 0 0 0 0 1.8444 -1.7629 4.7492 C 0 0 0 0 0 0 2.5072 -2.8850 5.1807 C 0 0 0 0 0 0 3.4640 -2.5758 6.6039 S 0 0 0 0 0 0 2.9278 -0.8985 6.5599 C 0 0 0 0 0 0 2.0905 -0.6385 5.5503 N 0 0 0 0 0 0 3.3707 0.0513 7.5756 C 0 0 0 0 0 0 3.0727 -0.2431 8.9236 C 0 0 0 0 0 0 3.4614 0.6328 9.9531 C 0 0 0 0 0 0 4.1554 1.8150 9.6420 C 0 0 0 0 0 0 4.4656 2.1229 8.3021 C 0 0 0 0 0 0 4.0773 1.2431 7.2554 C 0 0 0 0 0 0 4.4196 1.5806 5.9229 C 0 0 0 0 0 0 5.1206 2.7680 5.6381 C 0 0 0 0 0 0 5.4938 3.6344 6.6810 C 0 0 0 0 0 0 5.1676 3.3112 8.0108 C 0 0 0 0 0 0 -2.4333 2.1761 0.6386 N 0 0 0 0 0 0 -3.6958 2.3293 0.1171 C 0 0 0 0 0 0 -4.2948 1.5173 -0.5844 O 0 0 0 0 0 0 -4.1752 3.5131 0.5060 O 0 0 0 0 0 0 -5.4756 3.9001 0.0885 C 0 0 0 0 0 0 -5.8759 5.2696 0.6106 C 0 0 0 0 0 0 -5.4662 5.7243 1.8784 C 0 0 0 0 0 0 -5.8926 6.9920 2.3113 C 0 0 0 0 0 0 -6.7160 7.7509 1.4623 C 0 0 0 0 0 0 -7.1213 7.3184 0.2530 N 0 0 0 0 0 0 -6.7094 6.1032 -0.1580 C 0 0 0 0 0 0 -0.0002 -2.2645 -1.5737 H 0 0 0 0 0 0 -1.1953 -1.7276 -0.4122 H 0 0 0 0 0 0 -1.3908 -1.3326 -2.1159 H 0 0 0 0 0 0 0.8369 -0.2851 -0.2922 H 0 0 0 0 0 0 1.6113 1.0422 -2.2213 H 0 0 0 0 0 0 1.6737 -0.6773 -2.5746 H 0 0 0 0 0 0 0.3786 0.3104 -3.2442 H 0 0 0 0 0 0 -0.1480 1.9743 -0.7570 H 0 0 0 0 0 0 -1.4485 1.2286 -1.6369 H 0 0 0 0 0 0 -0.5572 -1.2367 1.6709 H 0 0 0 0 0 0 0.5870 0.3129 3.8047 H 0 0 0 0 0 0 2.4783 -3.8686 4.7347 H 0 0 0 0 0 0 2.5330 -1.1463 9.1695 H 0 0 0 0 0 0 3.2247 0.3992 10.9811 H 0 0 0 0 0 0 4.4500 2.4839 10.4377 H 0 0 0 0 0 0 4.1507 0.9372 5.0989 H 0 0 0 0 0 0 5.3711 3.0133 4.6162 H 0 0 0 0 0 0 6.0311 4.5457 6.4617 H 0 0 0 0 0 0 5.4604 3.9807 8.8064 H 0 0 0 0 0 0 -2.0992 2.9102 1.2480 H 0 0 0 0 0 0 -5.5184 3.9061 -1.0020 H 0 0 0 0 0 0 -6.2054 3.1675 0.4365 H 0 0 0 0 0 0 -4.8366 5.1149 2.5104 H 0 0 0 0 0 0 -5.5960 7.3777 3.2754 H 0 0 0 0 0 0 -7.0615 8.7288 1.7638 H 0 0 0 0 0 0 -7.0579 5.7873 -1.1304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 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 50 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 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 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 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 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 38 64 1 0 0 0 M END > ZINC03970727 > 5_S_28_7_4_6 > -46.3251 > 7.68671e-05 > 1 > 5_S_28_7_4_6 $$$$ ZINC03970734 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -8.8018 8.5723 -2.6091 C 0 0 0 0 0 0 -7.4374 8.4372 -3.3067 C 0 0 0 0 0 0 -6.7702 9.8147 -3.4363 C 0 0 0 0 0 0 -6.4959 7.4486 -2.5797 C 0 0 0 0 0 0 -6.9694 5.9766 -2.4967 C 0 0 1 0 0 0 -7.9165 5.9406 -1.9556 H 0 0 0 0 0 0 -7.1905 5.2818 -3.8446 C 0 0 0 0 0 0 -6.2958 4.6004 -4.3491 O 0 0 0 0 0 0 -8.3744 5.4463 -4.4361 N 0 0 0 0 0 0 -8.6069 4.8916 -5.7018 N 0 0 0 0 0 0 -9.7103 5.2053 -6.3817 C 0 0 0 0 0 0 -10.5771 5.9515 -5.9223 O 0 0 0 0 0 0 -9.7981 4.5861 -7.7359 C 0 0 0 0 0 0 -10.8417 4.7955 -8.6030 C 0 0 0 0 0 0 -10.6367 3.9268 -10.0997 S 0 0 0 0 0 0 -9.1075 3.3031 -9.4887 C 0 0 0 0 0 0 -8.8183 3.7272 -8.2544 N 0 0 0 0 0 0 -8.3010 2.3924 -10.2938 C 0 0 0 0 0 0 -8.8685 1.1499 -10.6247 C 0 0 0 0 0 0 -8.1536 0.2131 -11.3892 C 0 0 0 0 0 0 -8.7648 -1.0215 -11.6930 C 0 0 0 0 0 0 -8.0801 -1.9836 -12.4544 C 0 0 0 0 0 0 -6.7807 -1.7104 -12.9128 C 0 0 0 0 0 0 -6.1675 -0.4791 -12.6112 C 0 0 0 0 0 0 -6.8404 0.5079 -11.8435 C 0 0 0 0 0 0 -6.2547 1.7679 -11.5172 C 0 0 0 0 0 0 -6.9917 2.7118 -10.7402 C 0 0 0 0 0 0 -6.4101 3.9666 -10.4303 C 0 0 0 0 0 0 -5.1157 4.2928 -10.8672 C 0 0 0 0 0 0 -4.3841 3.3672 -11.6253 C 0 0 0 0 0 0 -4.9480 2.1199 -11.9471 C 0 0 0 0 0 0 -6.0111 5.1890 -1.7351 N 0 0 0 0 0 0 -5.9974 5.0289 -0.3703 C 0 0 0 0 0 0 -6.7586 5.5653 0.4316 O 0 0 0 0 0 0 -5.0224 4.1873 -0.0535 O 0 0 0 0 0 0 -4.8189 3.8658 1.3116 C 0 0 0 0 0 0 -3.6717 2.8944 1.4996 C 0 0 0 0 0 0 -3.4508 1.8465 0.5854 C 0 0 0 0 0 0 -2.3800 0.9665 0.8144 C 0 0 0 0 0 0 -1.5565 1.0721 1.8745 N 0 0 0 0 0 0 -1.7733 2.0705 2.7510 C 0 0 0 0 0 0 -2.8157 3.0027 2.6108 C 0 0 0 0 0 0 -9.4324 9.3013 -3.1196 H 0 0 0 0 0 0 -9.3524 7.6326 -2.5959 H 0 0 0 0 0 0 -8.6875 8.9033 -1.5760 H 0 0 0 0 0 0 -7.6091 8.0816 -4.3232 H 0 0 0 0 0 0 -5.8239 9.7471 -3.9743 H 0 0 0 0 0 0 -7.4052 10.5119 -3.9842 H 0 0 0 0 0 0 -6.5648 10.2521 -2.4585 H 0 0 0 0 0 0 -6.3164 7.8206 -1.5696 H 0 0 0 0 0 0 -5.5233 7.4648 -3.0749 H 0 0 0 0 0 0 -9.1517 6.0134 -4.1217 H 0 0 0 0 0 0 -7.8464 4.3090 -6.0332 H 0 0 0 0 0 0 -11.7127 5.4122 -8.4345 H 0 0 0 0 0 0 -9.8642 0.9147 -10.2776 H 0 0 0 0 0 0 -9.7637 -1.2378 -11.3426 H 0 0 0 0 0 0 -8.5504 -2.9286 -12.6854 H 0 0 0 0 0 0 -6.2500 -2.4473 -13.4982 H 0 0 0 0 0 0 -5.1710 -0.3308 -12.9908 H 0 0 0 0 0 0 -6.9453 4.7030 -9.8501 H 0 0 0 0 0 0 -4.6859 5.2524 -10.6189 H 0 0 0 0 0 0 -3.3875 3.6130 -11.9627 H 0 0 0 0 0 0 -4.3378 1.4542 -12.5330 H 0 0 0 0 0 0 -5.3567 4.6312 -2.2674 H 0 0 0 0 0 0 -5.7251 3.4214 1.7259 H 0 0 0 0 0 0 -4.6156 4.7777 1.8753 H 0 0 0 0 0 0 -4.0840 1.7175 -0.2804 H 0 0 0 0 0 0 -2.1814 0.1548 0.1301 H 0 0 0 0 0 0 -1.0970 2.1271 3.5911 H 0 0 0 0 0 0 -2.9460 3.7835 3.3456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 50 1 0 0 0 4 51 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 53 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 54 1 0 0 0 15 16 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 55 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC03970734 > 5_S_32_7_4_6 > -57.9416 > 0.000122514 > 1 > 5_S_32_7_4_6 $$$$ ZINC03970763 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 1.8793 -4.7922 -0.4122 C 0 0 0 0 0 0 0.4699 -4.2282 -0.2703 C 0 0 0 0 0 0 -0.4824 -5.0061 -0.2872 O 0 0 0 0 0 0 0.3226 -2.7517 -0.1177 C 0 0 0 0 0 0 1.4390 -1.8868 -0.0570 C 0 0 0 0 0 0 1.2613 -0.4969 0.0856 C 0 0 0 0 0 0 -0.0376 0.0622 0.1725 C 0 0 0 0 0 0 -1.1541 -0.8033 0.1190 C 0 0 0 0 0 0 -0.9711 -2.1943 -0.0279 C 0 0 0 0 0 0 -2.5655 -0.2483 0.1992 C 0 0 0 0 0 0 -3.1763 0.1028 -1.4714 S 0 0 0 0 0 0 -4.7364 0.9057 -1.2602 C 0 0 0 0 0 0 -5.2164 0.9585 -0.0000 N 0 0 0 0 0 0 -6.3979 1.5473 0.2405 C 0 0 0 0 0 0 -6.9155 1.6149 1.5512 C 0 0 0 0 0 0 -8.1548 2.2376 1.8232 C 0 0 0 0 0 0 -8.9072 2.7852 0.7568 C 0 0 0 0 0 0 -8.4071 2.7306 -0.5579 C 0 0 0 0 0 0 -7.1632 2.1172 -0.7959 C 0 0 0 0 0 0 -6.6566 2.0608 -2.1179 C 0 0 0 0 0 0 -5.4081 1.4387 -2.3617 N 0 0 0 0 0 0 -5.1219 1.5022 -3.7011 C 0 0 0 0 0 0 -4.0616 1.0739 -4.5292 C 0 0 0 0 0 0 -4.1183 1.3254 -5.9132 C 0 0 0 0 0 0 -5.2250 1.9994 -6.4654 C 0 0 0 0 0 0 -6.2798 2.4248 -5.6338 C 0 0 0 0 0 0 -6.2426 2.1825 -4.2438 C 0 0 0 0 0 0 -7.1691 2.5173 -3.2673 N 0 0 0 0 0 0 -8.6695 2.2672 3.2322 C 0 0 0 0 0 0 -8.3549 1.3990 4.0429 O 0 0 0 0 0 0 -9.4208 3.3221 3.5531 N 0 0 0 0 0 0 -9.9928 3.5532 4.8677 C 0 0 0 0 0 0 -10.8161 4.8018 4.8982 C 0 0 0 0 0 0 -11.5380 5.4205 5.8807 C 0 0 0 0 0 0 -12.1059 6.5849 5.2928 C 0 0 0 0 0 0 -11.6892 6.5932 3.9922 C 0 0 0 0 0 0 -10.9021 5.5134 3.7344 O 0 0 0 0 0 0 -0.2811 1.4132 0.3079 O 0 0 0 0 0 0 0.8215 2.3066 0.2577 C 0 0 0 0 0 0 2.4659 -4.5770 0.4802 H 0 0 0 0 0 0 1.8376 -5.8733 -0.5437 H 0 0 0 0 0 0 2.3755 -4.3599 -1.2805 H 0 0 0 0 0 0 2.4466 -2.2698 -0.1198 H 0 0 0 0 0 0 2.1445 0.1218 0.1255 H 0 0 0 0 0 0 -1.8362 -2.8417 -0.0786 H 0 0 0 0 0 0 -3.2274 -0.9655 0.6853 H 0 0 0 0 0 0 -2.5873 0.6613 0.8003 H 0 0 0 0 0 0 -6.3540 1.1815 2.3675 H 0 0 0 0 0 0 -9.8721 3.2400 0.9310 H 0 0 0 0 0 0 -8.9707 3.1473 -1.3813 H 0 0 0 0 0 0 -3.2021 0.5559 -4.1351 H 0 0 0 0 0 0 -3.3107 0.9998 -6.5523 H 0 0 0 0 0 0 -5.2674 2.1913 -7.5270 H 0 0 0 0 0 0 -7.1284 2.9411 -6.0553 H 0 0 0 0 0 0 -9.6054 4.0258 2.8550 H 0 0 0 0 0 0 -10.6092 2.6981 5.1500 H 0 0 0 0 0 0 -9.1901 3.6217 5.6036 H 0 0 0 0 0 0 -11.6447 5.0764 6.8995 H 0 0 0 0 0 0 -12.7398 7.3240 5.7616 H 0 0 0 0 0 0 -11.8517 7.2589 3.1561 H 0 0 0 0 0 0 1.5057 2.1423 1.0911 H 0 0 0 0 0 0 1.3665 2.2160 -0.6829 H 0 0 0 0 0 0 0.4570 3.3313 0.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 21 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 48 1 0 0 0 16 17 1 0 0 0 16 29 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 28 2 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 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 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 38 39 1 0 0 0 39 61 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03970763 > -36.9213 > 4.67255e-05 > 1 $$$$ ZINC03970763 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 1.6915 -4.6295 -1.2901 C 0 0 0 0 0 0 0.3542 -3.8988 -1.2465 C 0 0 0 0 0 0 -0.6395 -4.4494 -1.7188 O 0 0 0 0 0 0 0.3204 -2.5425 -0.6274 C 0 0 0 0 0 0 1.4919 -1.8824 -0.1935 C 0 0 0 0 0 0 1.4192 -0.5942 0.3716 C 0 0 0 0 0 0 0.1738 0.0667 0.5174 C 0 0 0 0 0 0 -0.9998 -0.5958 0.0863 C 0 0 0 0 0 0 -0.9195 -1.8855 -0.4801 C 0 0 0 0 0 0 -2.3658 0.0573 0.2183 C 0 0 0 0 0 0 -2.9974 0.4831 -1.4321 S 0 0 0 0 0 0 -4.6342 1.0966 -1.2089 C 0 0 0 0 0 0 -5.0613 1.2714 0.0612 N 0 0 0 0 0 0 -6.3020 1.7402 0.3035 C 0 0 0 0 0 0 -6.7550 1.9207 1.6241 C 0 0 0 0 0 0 -8.0478 2.4160 1.8954 C 0 0 0 0 0 0 -8.9117 2.7210 0.8195 C 0 0 0 0 0 0 -8.4761 2.5463 -0.5084 C 0 0 0 0 0 0 -7.1754 2.0575 -0.7649 C 0 0 0 0 0 0 -6.6731 1.8501 -2.0774 C 0 0 0 0 0 0 -5.4530 1.3884 -2.3235 N 0 0 0 0 0 0 -5.2898 1.3043 -3.6986 C 0 0 0 0 0 0 -4.2036 0.8816 -4.4717 C 0 0 0 0 0 0 -4.3595 0.9150 -5.8739 C 0 0 0 0 0 0 -5.5575 1.3553 -6.4724 C 0 0 0 0 0 0 -6.6507 1.7808 -5.6903 C 0 0 0 0 0 0 -6.4752 1.7391 -4.3095 C 0 0 0 0 0 0 -8.4956 2.5539 3.3214 C 0 0 0 0 0 0 -8.0597 1.8065 4.1916 O 0 0 0 0 0 0 -9.3322 3.5614 3.5764 N 0 0 0 0 0 0 -9.8592 3.8726 4.8942 C 0 0 0 0 0 0 -10.8120 5.0244 4.8433 C 0 0 0 0 0 0 -11.5455 5.6701 5.7992 C 0 0 0 0 0 0 -12.2672 6.6969 5.1300 C 0 0 0 0 0 0 -11.9223 6.6044 3.8119 C 0 0 0 0 0 0 -11.0358 5.5892 3.6179 O 0 0 0 0 0 0 0.0407 1.3294 1.0569 O 0 0 0 0 0 0 1.2049 1.9860 1.5385 C 0 0 0 0 0 0 2.1053 -4.7256 -0.2868 H 0 0 0 0 0 0 1.5586 -5.6294 -1.7029 H 0 0 0 0 0 0 2.3993 -4.0899 -1.9185 H 0 0 0 0 0 0 2.4626 -2.3461 -0.2893 H 0 0 0 0 0 0 2.3430 -0.1322 0.6846 H 0 0 0 0 0 0 -1.8255 -2.3760 -0.8086 H 0 0 0 0 0 0 -3.0502 -0.6403 0.7019 H 0 0 0 0 0 0 -2.3345 0.9513 0.8409 H 0 0 0 0 0 0 -6.1002 1.6705 2.4489 H 0 0 0 0 0 0 -9.9170 3.0738 1.0080 H 0 0 0 0 0 0 -9.1579 2.7844 -1.3105 H 0 0 0 0 0 0 -3.2700 0.5364 -4.0534 H 0 0 0 0 0 0 -3.5388 0.5936 -6.5027 H 0 0 0 0 0 0 -5.6366 1.3650 -7.5520 H 0 0 0 0 0 0 -7.5676 2.1167 -6.1544 H 0 0 0 0 0 0 -9.6215 4.1768 2.8332 H 0 0 0 0 0 0 -10.3634 2.9950 5.3025 H 0 0 0 0 0 0 -9.0339 4.1053 5.5693 H 0 0 0 0 0 0 -11.5611 5.4331 6.8538 H 0 0 0 0 0 0 -12.9527 7.4139 5.5596 H 0 0 0 0 0 0 -12.2022 7.1562 2.9257 H 0 0 0 0 0 0 1.6848 1.4156 2.3351 H 0 0 0 0 0 0 1.9228 2.1644 0.7369 H 0 0 0 0 0 0 0.9262 2.9554 1.9513 H 0 0 0 0 0 0 -7.3158 2.0726 -3.2356 N 0 3 0 0 0 0 -8.2621 2.4238 -3.3039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 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 44 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 21 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 47 1 0 0 0 16 17 1 0 0 0 16 28 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 63 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 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 37 38 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03970763 > 18.2561 > 0.00011959 > 1 $$$$ ZINC03970773 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.8901 2.9826 -3.2690 C 0 0 0 0 0 0 -4.7374 1.5406 -2.7833 C 0 0 0 0 0 0 -3.3948 1.1389 -3.0182 O 0 0 0 0 0 0 -2.9326 -0.0188 -2.4234 C 0 0 0 0 0 0 -3.8135 -1.0118 -1.9332 C 0 0 0 0 0 0 -3.3155 -2.1859 -1.3485 C 0 0 0 0 0 0 -1.9293 -2.3924 -1.2444 C 0 0 0 0 0 0 -1.4583 -3.5816 -0.6497 C 0 0 0 0 0 0 -0.0777 -3.8151 -0.5259 C 0 0 0 0 0 0 0.8358 -2.8570 -0.9966 C 0 0 0 0 0 0 0.3700 -1.6694 -1.5918 C 0 0 0 0 0 0 -1.0211 -1.4144 -1.7305 C 0 0 0 0 0 0 -1.5260 -0.2179 -2.3231 C 0 0 0 0 0 0 -0.5810 0.8020 -2.8500 C 0 0 0 0 0 0 -0.4947 2.0355 -2.4816 N 0 0 0 0 0 0 -1.4101 2.5313 -1.6050 N 0 0 0 0 0 0 -1.3287 3.6905 -0.9297 C 0 0 0 0 0 0 -2.3578 4.2879 -0.6234 O 0 0 0 0 0 0 0.0261 4.1776 -0.6325 C 0 0 0 0 0 0 0.2571 5.5032 -0.7681 C 0 0 0 0 0 0 1.5116 6.2237 -0.4880 C 0 0 0 0 0 0 2.3047 5.9413 0.6445 C 0 0 0 0 0 0 3.5142 6.6275 0.8632 C 0 0 0 0 0 0 3.9643 7.6157 -0.0438 C 0 0 0 0 0 0 3.1592 7.8984 -1.1727 C 0 0 0 0 0 0 1.9488 7.2122 -1.3903 C 0 0 0 0 0 0 5.1343 8.2748 0.1643 N 0 0 0 0 0 0 5.4927 9.4969 -0.5522 C 0 0 0 0 0 0 6.1328 7.8333 1.1355 C 0 0 0 0 0 0 1.0656 3.3111 -0.2506 N 0 0 0 0 0 0 0.9808 2.2427 0.5605 C 0 0 0 0 0 0 -0.0476 1.8740 1.1264 O 0 0 0 0 0 0 2.2520 1.4535 0.6983 C 0 0 0 0 0 0 3.5201 2.0820 0.6470 C 0 0 0 0 0 0 4.6974 1.3202 0.7853 C 0 0 0 0 0 0 4.6189 -0.0711 0.9863 C 0 0 0 0 0 0 3.3621 -0.7009 1.0574 C 0 0 0 0 0 0 2.1850 0.0600 0.9193 C 0 0 0 0 0 0 -5.9086 3.3402 -3.1184 H 0 0 0 0 0 0 -4.2196 3.6506 -2.7270 H 0 0 0 0 0 0 -4.6579 3.0651 -4.3308 H 0 0 0 0 0 0 -5.4271 0.8920 -3.3251 H 0 0 0 0 0 0 -4.9787 1.4886 -1.7200 H 0 0 0 0 0 0 -4.8845 -0.9008 -2.0030 H 0 0 0 0 0 0 -4.0072 -2.9298 -0.9805 H 0 0 0 0 0 0 -2.1549 -4.3210 -0.2814 H 0 0 0 0 0 0 0.2791 -4.7259 -0.0668 H 0 0 0 0 0 0 1.8981 -3.0282 -0.8974 H 0 0 0 0 0 0 1.1132 -0.9598 -1.9237 H 0 0 0 0 0 0 0.1429 0.4516 -3.5858 H 0 0 0 0 0 0 -2.3239 2.1052 -1.6823 H 0 0 0 0 0 0 -0.5623 6.1334 -1.0907 H 0 0 0 0 0 0 1.9787 5.2113 1.3709 H 0 0 0 0 0 0 4.0790 6.3900 1.7513 H 0 0 0 0 0 0 3.4600 8.6379 -1.8984 H 0 0 0 0 0 0 1.3598 7.4436 -2.2659 H 0 0 0 0 0 0 4.6419 10.1777 -0.6063 H 0 0 0 0 0 0 6.3018 10.0390 -0.0612 H 0 0 0 0 0 0 5.8126 9.2636 -1.5684 H 0 0 0 0 0 0 6.2783 6.7537 1.0793 H 0 0 0 0 0 0 7.1059 8.2942 0.9618 H 0 0 0 0 0 0 5.8170 8.0865 2.1484 H 0 0 0 0 0 0 1.9761 3.5350 -0.6128 H 0 0 0 0 0 0 3.6066 3.1505 0.5122 H 0 0 0 0 0 0 5.6625 1.8045 0.7438 H 0 0 0 0 0 0 5.5222 -0.6537 1.0960 H 0 0 0 0 0 0 3.2977 -1.7665 1.2240 H 0 0 0 0 0 0 1.2213 -0.4278 0.9822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 30 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 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 28 57 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 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03970773 > 32.9324 > 4.51815e-05 > 1 $$$$ ZINC03970812 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -6.1830 -7.7691 0.4283 C 0 0 0 0 0 0 -6.1285 -6.7241 -0.5917 N 0 0 0 0 0 0 -6.4275 -7.1877 -1.9449 C 0 0 0 0 0 0 -5.8277 -5.4306 -0.3052 C 0 0 0 0 0 0 -5.8510 -4.9558 1.0273 C 0 0 0 0 0 0 -5.5686 -3.6082 1.3212 C 0 0 0 0 0 0 -5.2512 -2.6992 0.2936 C 0 0 0 0 0 0 -5.2167 -3.1674 -1.0373 C 0 0 0 0 0 0 -5.4999 -4.5144 -1.3322 C 0 0 0 0 0 0 -4.9498 -1.3015 0.6499 C 0 0 0 0 0 0 -4.0114 -0.4922 0.1036 C 0 0 0 0 0 0 -3.8750 0.8812 0.5836 C 0 0 0 0 0 0 -2.8115 1.3709 0.9599 O 0 0 0 0 0 0 -5.0379 1.5520 0.5749 N 0 0 0 0 0 0 -5.2039 2.8023 1.0821 N 0 0 0 0 0 0 -6.3444 3.4003 1.0099 C 0 0 0 0 0 0 -7.6120 2.8360 0.5071 C 0 0 0 0 0 0 -8.4475 3.6477 -0.2897 C 0 0 0 0 0 0 -9.6694 3.1491 -0.7820 C 0 0 0 0 0 0 -10.0638 1.8308 -0.4852 C 0 0 0 0 0 0 -9.2382 1.0079 0.3064 C 0 0 0 0 0 0 -8.0320 1.5248 0.8278 C 0 0 0 0 0 0 -9.6339 -0.2750 0.5916 O 0 0 0 0 0 0 -8.9819 -1.3179 0.0200 C 0 0 0 0 0 0 -8.0353 -1.1882 -0.7600 O 0 0 0 0 0 0 -9.5207 -2.6421 0.4381 C 0 0 0 0 0 0 -8.9845 -3.8169 -0.1368 C 0 0 0 0 0 0 -9.4546 -5.0869 0.2497 C 0 0 0 0 0 0 -10.4760 -5.1935 1.2120 C 0 0 0 0 0 0 -11.0235 -4.0312 1.7855 C 0 0 0 0 0 0 -10.5503 -2.7622 1.4028 C 0 0 0 0 0 0 -12.0052 -4.1328 2.7112 F 0 0 0 0 0 0 -3.1028 -0.9697 -0.8470 N 0 0 0 0 0 0 -2.7598 -0.3576 -1.9915 C 0 0 0 0 0 0 -3.2424 0.7052 -2.3806 O 0 0 0 0 0 0 -1.7112 -1.0688 -2.7974 C 0 0 0 0 0 0 -1.6643 -2.4829 -2.8555 C 0 0 0 0 0 0 -0.6815 -3.1306 -3.6302 C 0 0 0 0 0 0 0.2547 -2.3729 -4.3592 C 0 0 0 0 0 0 0.2042 -0.9666 -4.3200 C 0 0 0 0 0 0 -0.7784 -0.3184 -3.5462 C 0 0 0 0 0 0 -7.1032 -7.6891 1.0084 H 0 0 0 0 0 0 -6.1447 -8.7691 -0.0057 H 0 0 0 0 0 0 -5.3367 -7.6875 1.1119 H 0 0 0 0 0 0 -5.5103 -7.2778 -2.5284 H 0 0 0 0 0 0 -6.9228 -8.1594 -1.9462 H 0 0 0 0 0 0 -7.0937 -6.4909 -2.4555 H 0 0 0 0 0 0 -6.1054 -5.6105 1.8463 H 0 0 0 0 0 0 -5.5986 -3.2769 2.3489 H 0 0 0 0 0 0 -5.0057 -2.4902 -1.8515 H 0 0 0 0 0 0 -5.4671 -4.8249 -2.3651 H 0 0 0 0 0 0 -5.5834 -0.9003 1.4293 H 0 0 0 0 0 0 -5.8414 1.1327 0.1317 H 0 0 0 0 0 0 -6.3772 4.4387 1.3420 H 0 0 0 0 0 0 -8.1503 4.6582 -0.5350 H 0 0 0 0 0 0 -10.3012 3.7764 -1.3945 H 0 0 0 0 0 0 -10.9976 1.4485 -0.8723 H 0 0 0 0 0 0 -7.4294 0.9040 1.4744 H 0 0 0 0 0 0 -8.1972 -3.7500 -0.8751 H 0 0 0 0 0 0 -9.0235 -5.9759 -0.1895 H 0 0 0 0 0 0 -10.8411 -6.1639 1.5138 H 0 0 0 0 0 0 -10.9888 -1.8912 1.8669 H 0 0 0 0 0 0 -2.6790 -1.8619 -0.6575 H 0 0 0 0 0 0 -2.3840 -3.0847 -2.3197 H 0 0 0 0 0 0 -0.6484 -4.2099 -3.6702 H 0 0 0 0 0 0 1.0075 -2.8695 -4.9544 H 0 0 0 0 0 0 0.9168 -0.3828 -4.8848 H 0 0 0 0 0 0 -0.8174 0.7624 -3.5227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 45 1 0 0 0 3 46 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 1 0 0 0 10 11 2 0 0 0 10 52 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 53 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 58 1 0 0 0 23 24 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 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC03970812 > 22.0811 > 9.03425e-05 > 1 $$$$ ZINC03970827 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -1.8667 16.8629 2.1087 C 0 0 0 0 0 0 -3.2027 16.3733 2.6826 C 0 0 0 0 0 0 -3.9860 15.6318 1.6922 N 0 0 0 0 0 0 -4.9497 16.4785 0.9860 C 0 0 0 0 0 0 -6.3328 16.4502 1.6491 C 0 0 0 0 0 0 -3.8370 14.2964 1.4557 C 0 0 0 0 0 0 -4.7218 13.5977 0.5979 C 0 0 0 0 0 0 -4.5622 12.2214 0.3469 C 0 0 0 0 0 0 -3.5114 11.4989 0.9421 C 0 0 0 0 0 0 -2.6305 12.1805 1.8081 C 0 0 0 0 0 0 -2.7911 13.5561 2.0591 C 0 0 0 0 0 0 -3.3580 10.0683 0.6176 C 0 0 0 0 0 0 -2.2098 9.3989 0.3520 C 0 0 0 0 0 0 -2.3395 7.9577 0.0582 C 0 0 0 0 0 0 -3.3971 7.4280 -0.2858 O 0 0 0 0 0 0 -1.2144 7.2415 0.1739 N 0 0 0 0 0 0 -1.1001 5.9180 -0.0905 N 0 0 0 0 0 0 0.0370 5.3768 0.1644 C 0 0 0 0 0 0 0.2954 3.9484 -0.0754 C 0 0 0 0 0 0 -0.7021 3.0913 -0.5936 C 0 0 0 0 0 0 -0.4256 1.7287 -0.8124 C 0 0 0 0 0 0 0.8501 1.2125 -0.5148 C 0 0 0 0 0 0 1.8618 2.0530 0.0044 C 0 0 0 0 0 0 1.5706 3.4206 0.2198 C 0 0 0 0 0 0 3.2007 1.5134 0.3168 N 0 3 0 0 0 0 3.4063 0.3208 0.1160 O 0 0 0 0 0 0 4.0453 2.2841 0.7620 O 0 5 0 0 0 0 -1.0138 10.1453 0.2777 N 0 0 0 0 0 0 0.2239 9.8870 0.7303 C 0 0 0 0 0 0 0.5617 8.8525 1.3040 O 0 0 0 0 0 0 1.1887 11.0274 0.5811 C 0 0 0 0 0 0 1.1348 11.8913 -0.5395 C 0 0 0 0 0 0 2.0515 12.9540 -0.6633 C 0 0 0 0 0 0 3.0345 13.1565 0.3237 C 0 0 0 0 0 0 3.1061 12.2918 1.4321 C 0 0 0 0 0 0 2.1898 11.2293 1.5570 C 0 0 0 0 0 0 -1.2457 16.0356 1.7660 H 0 0 0 0 0 0 -2.0244 17.5311 1.2620 H 0 0 0 0 0 0 -1.3012 17.4116 2.8618 H 0 0 0 0 0 0 -3.7750 17.2314 3.0391 H 0 0 0 0 0 0 -3.0385 15.7625 3.5708 H 0 0 0 0 0 0 -4.5868 17.5073 0.9586 H 0 0 0 0 0 0 -5.0200 16.1819 -0.0609 H 0 0 0 0 0 0 -7.0339 17.0853 1.1076 H 0 0 0 0 0 0 -6.7489 15.4432 1.6736 H 0 0 0 0 0 0 -6.2839 16.8124 2.6761 H 0 0 0 0 0 0 -5.5463 14.0978 0.1157 H 0 0 0 0 0 0 -5.2528 11.7227 -0.3179 H 0 0 0 0 0 0 -1.8305 11.6525 2.3054 H 0 0 0 0 0 0 -2.0849 14.0250 2.7254 H 0 0 0 0 0 0 -4.2908 9.5174 0.6257 H 0 0 0 0 0 0 -0.3904 7.7022 0.5597 H 0 0 0 0 0 0 0.8504 5.9797 0.5739 H 0 0 0 0 0 0 -1.6868 3.4749 -0.8257 H 0 0 0 0 0 0 -1.1941 1.0801 -1.2084 H 0 0 0 0 0 0 1.0517 0.1645 -0.6865 H 0 0 0 0 0 0 2.3388 4.0692 0.6170 H 0 0 0 0 0 0 -1.1460 11.0982 -0.0239 H 0 0 0 0 0 0 0.4014 11.7453 -1.3197 H 0 0 0 0 0 0 2.0054 13.6120 -1.5195 H 0 0 0 0 0 0 3.7389 13.9704 0.2270 H 0 0 0 0 0 0 3.8661 12.4411 2.1859 H 0 0 0 0 0 0 2.2545 10.5666 2.4093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 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 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 18 19 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03970827 > 6.62525 > 8.57808e-05 > 1 $$$$ ZINC03970864 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.8507 -4.1785 -1.9519 C 0 0 0 0 0 0 6.3197 -5.0089 -0.7434 C 0 0 0 0 0 0 7.4873 -5.8839 -1.1128 C 0 0 0 0 0 0 8.7393 -5.4924 -1.6220 C 0 0 0 0 0 0 9.6929 -6.4984 -1.8906 C 0 0 0 0 0 0 9.3860 -7.8587 -1.6495 C 0 0 0 0 0 0 8.1237 -8.2311 -1.1352 C 0 0 0 0 0 0 7.1808 -7.2174 -0.8715 C 0 0 0 0 0 0 5.9337 -7.3243 -0.3795 N 0 0 0 0 0 0 5.2935 -6.0783 -0.3498 C 0 0 0 0 0 0 4.0088 -5.7851 -0.0513 C 0 0 0 0 0 0 2.9311 -6.7276 0.1978 C 0 0 0 0 0 0 1.7571 -6.4141 0.7763 C 0 0 0 0 0 0 1.3845 -5.1081 1.3505 C 0 0 0 0 0 0 0.2604 -4.4012 1.0883 N 0 3 0 0 0 0 0.1764 -3.1801 1.6779 C 0 0 0 0 0 0 1.2583 -3.0299 2.5551 C 0 0 0 0 0 0 2.3821 -4.3751 2.5924 S 0 0 0 0 0 0 1.3661 -1.8592 3.3294 C 0 0 0 0 0 0 0.4168 -0.8180 3.2202 C 0 0 0 0 0 0 -0.6545 -0.9301 2.3024 C 0 0 0 0 0 0 -0.7556 -2.1060 1.5528 C 0 0 0 0 0 0 -2.0859 -2.0423 0.4794 S 0 0 0 0 0 0 -2.5023 -0.4343 1.0842 C 0 0 0 0 0 0 -1.6629 0.0630 2.0635 C 0 0 0 0 0 0 0.4881 0.3484 3.9519 O 0 0 0 0 0 0 1.3266 0.3718 5.0985 C 0 0 0 0 0 0 -0.8088 -4.9523 0.2220 C 0 0 0 0 0 0 -2.0851 -5.4061 0.9777 C 0 0 0 0 0 0 -1.9640 -6.5915 1.9634 C 0 0 0 0 0 0 -1.1561 -6.2154 3.5488 S 0 0 0 0 0 0 0.2086 -6.7005 3.3179 O 0 0 0 0 0 0 -1.2382 -4.7528 3.6303 O 0 0 0 0 0 0 5.4593 -8.5558 0.2436 C 0 0 0 0 0 0 6.6731 -4.1133 0.4558 C 0 0 0 0 0 0 4.9860 -3.5615 -1.7101 H 0 0 0 0 0 0 6.6382 -3.5115 -2.3029 H 0 0 0 0 0 0 5.5740 -4.8256 -2.7853 H 0 0 0 0 0 0 8.9641 -4.4516 -1.8007 H 0 0 0 0 0 0 10.6627 -6.2276 -2.2830 H 0 0 0 0 0 0 10.1227 -8.6198 -1.8607 H 0 0 0 0 0 0 7.8962 -9.2714 -0.9607 H 0 0 0 0 0 0 3.7459 -4.7397 -0.0986 H 0 0 0 0 0 0 3.0478 -7.7474 -0.1342 H 0 0 0 0 0 0 1.0174 -7.1952 0.8908 H 0 0 0 0 0 0 2.1989 -1.7830 4.0110 H 0 0 0 0 0 0 -3.3727 0.0605 0.6767 H 0 0 0 0 0 0 -1.7355 1.0169 2.5668 H 0 0 0 0 0 0 1.1152 -0.4635 5.7681 H 0 0 0 0 0 0 2.3810 0.3558 4.8208 H 0 0 0 0 0 0 1.1480 1.2920 5.6549 H 0 0 0 0 0 0 -1.0332 -4.2266 -0.5555 H 0 0 0 0 0 0 -0.4245 -5.8022 -0.3386 H 0 0 0 0 0 0 -2.5349 -4.5711 1.5132 H 0 0 0 0 0 0 -2.8246 -5.6841 0.2271 H 0 0 0 0 0 0 -2.9679 -6.8774 2.2738 H 0 0 0 0 0 0 -1.5019 -7.4904 1.5660 H 0 0 0 0 0 0 4.8649 -9.1374 -0.4613 H 0 0 0 0 0 0 6.2852 -9.1793 0.5853 H 0 0 0 0 0 0 4.8546 -8.3409 1.1246 H 0 0 0 0 0 0 6.9851 -4.7127 1.3122 H 0 0 0 0 0 0 7.4915 -3.4346 0.2148 H 0 0 0 0 0 0 5.8223 -3.5083 0.7678 H 0 0 0 0 0 0 -1.9466 -6.9720 4.5187 O 0 5 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 10 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 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 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 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 26 1 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 24 25 2 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 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 64 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 M CHG 2 15 1 64 -1 M END > ZINC03970864 > -52.6181 > 9.77314e-05 > 1 $$$$ ZINC03970882 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 2.8600 0.5962 0.0230 C 0 0 0 0 0 0 1.3377 0.7631 0.1289 C 0 0 0 0 0 0 0.6340 -0.5210 -0.0198 N 0 0 0 0 0 0 0.5053 -1.3688 1.1766 C 0 0 0 0 0 0 -0.7486 -0.9871 1.9718 C 0 0 0 0 0 0 0.1579 -1.1104 -1.5833 S 0 0 0 0 0 0 -0.8279 -2.1788 -1.3667 O 0 0 0 0 0 0 -0.1770 0.0605 -2.4076 O 0 0 0 0 0 0 1.6474 -1.8557 -2.2573 C 0 0 0 0 0 0 1.9149 -1.7140 -3.6323 C 0 0 0 0 0 0 3.0848 -2.2756 -4.1802 C 0 0 0 0 0 0 3.9927 -2.9628 -3.3490 C 0 0 0 0 0 0 3.7435 -3.0835 -1.9589 C 0 0 0 0 0 0 2.5546 -2.5394 -1.4246 C 0 0 0 0 0 0 4.6992 -3.8005 -1.0478 C 0 0 0 0 0 0 4.3071 -4.3196 -0.0041 O 0 0 0 0 0 0 5.9855 -3.7445 -1.4200 N 0 0 0 0 0 0 7.0216 -4.3010 -0.7402 N 0 0 0 0 0 0 8.2199 -4.1695 -1.1991 C 0 0 0 0 0 0 8.5994 -3.3641 -2.3748 C 0 0 0 0 0 0 9.3641 -3.9551 -3.4020 C 0 0 0 0 0 0 9.7052 -3.2137 -4.5501 C 0 0 0 0 0 0 9.2948 -1.8704 -4.6775 C 0 0 0 0 0 0 8.5557 -1.2685 -3.6385 C 0 0 0 0 0 0 8.2133 -2.0092 -2.4917 C 0 0 0 0 0 0 9.5980 -1.1680 -5.7871 N 0 0 0 0 0 0 10.8579 -0.7273 -5.9877 C 0 0 0 0 0 0 11.6916 -1.3623 -6.9328 C 0 0 0 0 0 0 13.0071 -0.9037 -7.1411 C 0 0 0 0 0 0 13.4964 0.1927 -6.4047 C 0 0 0 0 0 0 12.6682 0.8302 -5.4606 C 0 0 0 0 0 0 11.3526 0.3715 -5.2531 C 0 0 0 0 0 0 8.6370 -0.9046 -6.6977 C 0 0 0 0 0 0 8.1798 -1.9212 -7.5634 C 0 0 0 0 0 0 7.1692 -1.6497 -8.5065 C 0 0 0 0 0 0 6.6105 -0.3595 -8.5893 C 0 0 0 0 0 0 7.0645 0.6589 -7.7288 C 0 0 0 0 0 0 8.0749 0.3869 -6.7858 C 0 0 0 0 0 0 3.2411 -0.1159 0.7551 H 0 0 0 0 0 0 3.1546 0.2537 -0.9685 H 0 0 0 0 0 0 3.3616 1.5481 0.1981 H 0 0 0 0 0 0 0.9841 1.4606 -0.6318 H 0 0 0 0 0 0 1.0773 1.2088 1.0893 H 0 0 0 0 0 0 0.4351 -2.4161 0.8793 H 0 0 0 0 0 0 1.3958 -1.2806 1.7993 H 0 0 0 0 0 0 -0.7068 0.0453 2.3185 H 0 0 0 0 0 0 -1.6450 -1.0993 1.3605 H 0 0 0 0 0 0 -0.8633 -1.6276 2.8464 H 0 0 0 0 0 0 1.2128 -1.1806 -4.2574 H 0 0 0 0 0 0 3.2826 -2.1805 -5.2386 H 0 0 0 0 0 0 4.8750 -3.3986 -3.7962 H 0 0 0 0 0 0 2.3445 -2.6401 -0.3713 H 0 0 0 0 0 0 6.2283 -3.2627 -2.2715 H 0 0 0 0 0 0 9.0204 -4.7070 -0.6892 H 0 0 0 0 0 0 9.6777 -4.9864 -3.3248 H 0 0 0 0 0 0 10.2790 -3.6788 -5.3383 H 0 0 0 0 0 0 8.2474 -0.2367 -3.7241 H 0 0 0 0 0 0 7.6532 -1.5309 -1.7005 H 0 0 0 0 0 0 11.3210 -2.2013 -7.5026 H 0 0 0 0 0 0 13.6392 -1.3930 -7.8674 H 0 0 0 0 0 0 14.5054 0.5451 -6.5649 H 0 0 0 0 0 0 13.0407 1.6716 -4.8951 H 0 0 0 0 0 0 10.7225 0.8642 -4.5278 H 0 0 0 0 0 0 8.6045 -2.9122 -7.5044 H 0 0 0 0 0 0 6.8247 -2.4317 -9.1671 H 0 0 0 0 0 0 5.8367 -0.1502 -9.3142 H 0 0 0 0 0 0 6.6402 1.6501 -7.7925 H 0 0 0 0 0 0 8.4211 1.1723 -6.1306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 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 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 52 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 19 20 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC03970882 > 15.017 > 9.39104e-05 > 1 $$$$ ZINC03970905 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.9072 6.8879 -0.4277 C 0 0 0 0 0 0 -3.4139 6.9615 -0.8027 C 0 0 0 0 0 0 -3.0932 6.0009 -1.9670 C 0 0 0 0 0 0 -2.9757 8.3563 -1.0688 N 0 0 0 0 0 0 -3.0597 8.8421 -2.4092 C 0 0 0 0 0 0 -4.3163 9.1158 -2.9941 C 0 0 0 0 0 0 -4.3944 9.5722 -4.3243 C 0 0 0 0 0 0 -3.2191 9.7582 -5.0771 C 0 0 0 0 0 0 -1.9636 9.4919 -4.4982 C 0 0 0 0 0 0 -1.8829 9.0354 -3.1685 C 0 0 0 0 0 0 -2.4965 9.1816 -0.0931 C 0 0 0 0 0 0 -2.1150 10.3302 -0.3313 O 0 0 0 0 0 0 -2.4081 8.6687 1.3540 C 0 0 0 0 0 0 -2.0544 9.9431 2.6076 S 0 0 0 0 0 0 -2.2776 9.1407 4.1878 C 0 0 0 0 0 0 -2.5625 9.8234 5.3238 C 0 0 0 0 0 0 -2.7208 9.1603 6.5789 C 0 0 0 0 0 0 -2.8579 8.5807 7.5737 N 0 0 0 0 0 0 -2.7859 11.2672 5.4227 C 0 0 0 0 0 0 -3.6424 11.9341 4.6327 N 0 0 0 0 0 0 -3.6245 13.2881 4.9449 C 0 0 0 0 0 0 -4.3739 14.3066 4.3197 C 0 0 0 0 0 0 -4.2738 15.6494 4.7342 C 0 0 0 0 0 0 -3.4153 15.9970 5.7948 C 0 0 0 0 0 0 -2.6551 15.0024 6.4391 C 0 0 0 0 0 0 -2.7613 13.6647 6.0149 C 0 0 0 0 0 0 -1.9351 12.2391 6.6344 S 0 0 0 0 0 0 -2.1244 7.7557 4.1342 N 0 0 0 0 0 0 -0.9793 7.0715 3.9165 C 0 0 0 0 0 0 0.2647 7.7133 3.7235 C 0 0 0 0 0 0 1.4259 6.9531 3.4938 C 0 0 0 0 0 0 1.3587 5.5476 3.4572 C 0 0 0 0 0 0 0.1207 4.8881 3.6539 C 0 0 0 0 0 0 -1.0344 5.6627 3.8841 C 0 0 0 0 0 0 -0.0412 3.5199 3.6329 O 0 0 0 0 0 0 1.1107 2.7112 3.4423 C 0 0 0 0 0 0 -5.5489 7.0943 -1.2834 H 0 0 0 0 0 0 -5.1668 5.8911 -0.0699 H 0 0 0 0 0 0 -5.1711 7.5945 0.3591 H 0 0 0 0 0 0 -2.8470 6.5577 0.0355 H 0 0 0 0 0 0 -2.0364 6.0421 -2.2336 H 0 0 0 0 0 0 -3.3198 4.9694 -1.6961 H 0 0 0 0 0 0 -3.6709 6.2329 -2.8628 H 0 0 0 0 0 0 -5.2248 8.9937 -2.4248 H 0 0 0 0 0 0 -5.3571 9.7858 -4.7654 H 0 0 0 0 0 0 -3.2800 10.1125 -6.0959 H 0 0 0 0 0 0 -1.0608 9.6424 -5.0720 H 0 0 0 0 0 0 -0.9152 8.8390 -2.7300 H 0 0 0 0 0 0 -1.6234 7.9155 1.3962 H 0 0 0 0 0 0 -3.3469 8.1968 1.6372 H 0 0 0 0 0 0 -5.0284 14.0366 3.5055 H 0 0 0 0 0 0 -4.8562 16.4125 4.2367 H 0 0 0 0 0 0 -3.3398 17.0289 6.1115 H 0 0 0 0 0 0 -1.9922 15.2575 7.2528 H 0 0 0 0 0 0 -2.8175 7.2125 4.6340 H 0 0 0 0 0 0 0.3441 8.7904 3.7494 H 0 0 0 0 0 0 2.3724 7.4523 3.3460 H 0 0 0 0 0 0 2.2711 4.9995 3.2777 H 0 0 0 0 0 0 -1.9745 5.1518 4.0310 H 0 0 0 0 0 0 0.8212 1.6608 3.4694 H 0 0 0 0 0 0 1.8454 2.8707 4.2328 H 0 0 0 0 0 0 1.5745 2.9000 2.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 3 0 0 0 19 27 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 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 28 29 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03970905 > 87.8949 > 8.99246e-05 > 1 $$$$ ZINC03971070 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.6725 3.0499 3.4452 C 0 0 0 0 0 0 2.3185 3.1574 3.8583 O 0 0 0 0 0 0 1.5240 4.1004 3.2432 C 0 0 0 0 0 0 1.9798 5.0085 2.2600 C 0 0 0 0 0 0 1.0960 5.9451 1.6928 C 0 0 0 0 0 0 -0.2628 5.9945 2.0910 C 0 0 0 0 0 0 -0.7262 5.0832 3.0694 C 0 0 0 0 0 0 0.1740 4.1530 3.6357 C 0 0 0 0 0 0 -2.1435 5.1361 3.4859 C 0 0 0 0 0 0 -3.0264 4.1404 3.7269 C 0 0 0 0 0 0 -2.7755 2.7253 3.5099 C 0 0 0 0 0 0 -1.9651 2.2270 2.7288 O 0 0 0 0 0 0 -3.5809 1.9600 4.2484 N 0 0 0 0 0 0 -3.4716 0.5681 4.1632 N 0 0 0 0 0 0 -4.2067 -0.2069 4.9628 C 0 0 0 0 0 0 -5.0276 0.2626 5.7520 O 0 0 0 0 0 0 -4.0290 -1.6886 4.7937 C 0 0 0 0 0 0 -2.7769 -2.2403 4.4325 C 0 0 0 0 0 0 -2.6269 -3.6344 4.2916 C 0 0 0 0 0 0 -3.7212 -4.4953 4.5136 C 0 0 0 0 0 0 -4.9654 -3.9498 4.8944 C 0 0 0 0 0 0 -5.1161 -2.5563 5.0365 C 0 0 0 0 0 0 -3.5389 -5.9967 4.3710 C 0 0 0 0 0 0 -4.7782 -6.6875 4.2959 O 0 0 0 0 0 0 -4.7808 -8.0675 4.2040 C 0 0 0 0 0 0 -3.5936 -8.8384 4.1152 C 0 0 0 0 0 0 -3.6505 -10.2404 4.0217 C 0 0 0 0 0 0 -4.8938 -10.8937 4.0151 C 0 0 0 0 0 0 -6.0795 -10.1384 4.1026 C 0 0 0 0 0 0 -6.0427 -8.7188 4.1980 C 0 0 0 0 0 0 -7.1825 -7.9940 4.2838 N 0 0 0 0 0 0 -8.3688 -8.6239 4.2771 C 0 0 0 0 0 0 -8.4953 -10.0191 4.1854 C 0 0 0 0 0 0 -7.3266 -10.7928 4.0964 C 0 0 0 0 0 0 -1.1743 6.8939 1.5744 O 0 0 0 0 0 0 -0.7525 7.7639 0.5347 C 0 0 0 0 0 0 4.1563 2.2492 4.0043 H 0 0 0 0 0 0 4.2236 3.9700 3.6436 H 0 0 0 0 0 0 3.7475 2.8037 2.3851 H 0 0 0 0 0 0 3.0050 5.0104 1.9245 H 0 0 0 0 0 0 1.4910 6.6195 0.9497 H 0 0 0 0 0 0 -0.1687 3.4621 4.3904 H 0 0 0 0 0 0 -2.5048 6.1405 3.6521 H 0 0 0 0 0 0 -4.0053 4.4322 4.0775 H 0 0 0 0 0 0 -4.2782 2.2412 4.9261 H 0 0 0 0 0 0 -2.8000 0.2849 3.4610 H 0 0 0 0 0 0 -1.9189 -1.6041 4.2693 H 0 0 0 0 0 0 -1.6663 -4.0441 4.0150 H 0 0 0 0 0 0 -5.8097 -4.5997 5.0795 H 0 0 0 0 0 0 -6.0743 -2.1519 5.3323 H 0 0 0 0 0 0 -2.9558 -6.1865 3.4685 H 0 0 0 0 0 0 -2.9647 -6.3479 5.2296 H 0 0 0 0 0 0 -2.6197 -8.3749 4.1154 H 0 0 0 0 0 0 -2.7360 -10.8141 3.9545 H 0 0 0 0 0 0 -4.9332 -11.9710 3.9431 H 0 0 0 0 0 0 -9.2448 -7.9954 4.3474 H 0 0 0 0 0 0 -9.4729 -10.4798 4.1842 H 0 0 0 0 0 0 -7.3893 -11.8686 4.0250 H 0 0 0 0 0 0 -0.4043 7.2063 -0.3358 H 0 0 0 0 0 0 -1.5951 8.3776 0.2165 H 0 0 0 0 0 0 0.0354 8.4376 0.8739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 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 13 1 0 0 0 13 14 1 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 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 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 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 30 2 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 28 55 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03971070 > -0.955818 > 5.61641e-05 > 1 $$$$ ZINC03971455 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.0187 5.3158 1.3264 C 0 0 0 0 0 0 1.7171 4.7201 0.7876 C 0 0 0 0 0 0 1.9866 3.4024 0.3356 O 0 0 0 0 0 0 0.9497 2.6561 -0.1873 C 0 0 0 0 0 0 -0.3777 3.1365 -0.3172 C 0 0 0 0 0 0 -1.3950 2.3205 -0.8485 C 0 0 0 0 0 0 -1.0755 1.0205 -1.2867 C 0 0 0 0 0 0 0.2369 0.5311 -1.1624 C 0 0 0 0 0 0 1.2582 1.3428 -0.6098 C 0 0 0 0 0 0 2.5656 0.9309 -0.4577 O 0 0 0 0 0 0 2.9093 -0.4025 -0.8093 C 0 0 0 0 0 0 4.3725 -0.7162 -0.5458 C 0 0 0 0 0 0 4.9329 -1.9049 -1.0593 C 0 0 0 0 0 0 6.2851 -2.2168 -0.8157 C 0 0 0 0 0 0 7.0835 -1.3420 -0.0538 C 0 0 0 0 0 0 6.5285 -0.1564 0.4654 C 0 0 0 0 0 0 5.1764 0.1551 0.2218 C 0 0 0 0 0 0 -2.7541 2.8667 -0.9984 C 0 0 0 0 0 0 -3.9407 2.4163 -0.5047 C 0 0 0 0 0 0 -5.1553 3.1181 -0.9200 C 0 0 0 0 0 0 -5.2054 4.1392 -1.7130 N 0 0 0 0 0 0 -6.3252 2.5830 -0.3849 N 0 0 0 0 0 0 -6.3505 1.4741 0.4505 C 0 0 0 0 0 0 -5.3000 0.8317 0.8508 N 0 0 0 0 0 0 -4.0316 1.2665 0.4428 C 0 0 0 0 0 0 -3.0448 0.6932 0.8988 O 0 0 0 0 0 0 -8.0666 1.1269 0.8527 S 0 0 0 0 0 0 -8.5036 2.5286 -0.1382 C 0 0 0 0 0 0 -7.5085 3.1328 -0.6809 N 0 0 0 0 0 0 -9.8816 3.0069 -0.3507 C 0 0 0 0 0 0 -10.8267 2.0531 -0.7835 C 0 0 0 0 0 0 -12.1587 2.4473 -1.0111 C 0 0 0 0 0 0 -12.5404 3.7865 -0.8041 C 0 0 0 0 0 0 -11.5956 4.7349 -0.3645 C 0 0 0 0 0 0 -10.2547 4.3607 -0.1269 C 0 0 0 0 0 0 -9.2822 5.4202 0.3739 C 0 0 0 0 0 0 2.8644 6.3324 1.6873 H 0 0 0 0 0 0 3.4058 4.7195 2.1529 H 0 0 0 0 0 0 3.7828 5.3459 0.5494 H 0 0 0 0 0 0 1.3438 5.3355 -0.0324 H 0 0 0 0 0 0 0.9652 4.7059 1.5782 H 0 0 0 0 0 0 -0.6434 4.1349 -0.0074 H 0 0 0 0 0 0 -1.8416 0.3906 -1.7146 H 0 0 0 0 0 0 0.4335 -0.4733 -1.5020 H 0 0 0 0 0 0 2.3054 -1.1078 -0.2363 H 0 0 0 0 0 0 2.7111 -0.5666 -1.8696 H 0 0 0 0 0 0 4.3249 -2.5805 -1.6429 H 0 0 0 0 0 0 6.7097 -3.1273 -1.2130 H 0 0 0 0 0 0 8.1206 -1.5802 0.1335 H 0 0 0 0 0 0 7.1381 0.5160 1.0513 H 0 0 0 0 0 0 4.7584 1.0668 0.6256 H 0 0 0 0 0 0 -2.7736 3.7127 -1.6716 H 0 0 0 0 0 0 -6.1750 4.4072 -1.8305 H 0 0 0 0 0 0 -10.5407 1.0243 -0.9512 H 0 0 0 0 0 0 -12.8876 1.7237 -1.3470 H 0 0 0 0 0 0 -13.5631 4.0882 -0.9805 H 0 0 0 0 0 0 -11.9120 5.7562 -0.2067 H 0 0 0 0 0 0 -8.5884 5.7061 -0.4171 H 0 0 0 0 0 0 -9.8077 6.3195 0.6960 H 0 0 0 0 0 0 -8.7081 5.0553 1.2260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 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 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 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 53 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 25 26 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03971455 > 57.9995 > 7.96734e-05 > 1 $$$$ ZINC03971491 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -3.9806 -0.7544 -1.2239 C 0 0 0 0 0 0 -4.4436 0.4948 -1.9777 C 0 0 0 0 0 0 -3.9624 1.6423 -1.3016 O 0 0 0 0 0 0 -4.3558 2.8671 -1.7016 C 0 0 0 0 0 0 -5.0720 3.0498 -2.6878 O 0 0 0 0 0 0 -3.8647 3.9470 -0.7905 C 0 0 0 0 0 0 -3.6872 5.2332 -1.1959 C 0 0 0 0 0 0 -3.2442 6.1975 -0.2833 N 0 0 0 0 0 0 -2.9117 5.9208 0.9368 C 0 0 0 0 0 0 -2.9671 4.6361 1.4628 N 0 0 0 0 0 0 -2.5212 4.4606 2.7263 C 0 0 0 0 0 0 -2.4893 3.3501 3.2536 O 0 0 0 0 0 0 -2.0797 5.7138 3.3388 C 0 0 0 0 0 0 -1.5971 5.9119 4.5869 C 0 0 0 0 0 0 -1.2538 4.9616 5.6602 C 0 0 0 0 0 0 -0.5599 3.7547 5.4272 C 0 0 0 0 0 0 -0.2474 2.8956 6.4976 C 0 0 0 0 0 0 -0.6132 3.2390 7.8130 C 0 0 0 0 0 0 -1.2967 4.4524 8.0675 C 0 0 0 0 0 0 -1.6108 5.2951 6.9837 C 0 0 0 0 0 0 -1.6839 4.8808 9.3169 O 0 0 0 0 0 0 -1.3081 4.0947 10.4486 C 0 0 0 0 0 0 -1.7253 4.7437 11.7748 C 0 0 0 0 0 0 -2.1520 5.9205 11.7630 O 0 0 0 0 0 0 -2.3196 7.0364 2.2073 S 0 0 0 0 0 0 -3.6125 3.5593 0.6753 C 0 0 1 0 0 0 -2.8705 2.7590 0.6496 H 0 0 0 0 0 0 -4.8645 3.0068 1.3624 C 0 0 0 0 0 0 -4.8769 1.6952 1.8839 C 0 0 0 0 0 0 -6.0302 1.1945 2.5176 C 0 0 0 0 0 0 -7.1779 2.0019 2.6328 C 0 0 0 0 0 0 -7.1710 3.3115 2.1160 C 0 0 0 0 0 0 -6.0172 3.8135 1.4841 C 0 0 0 0 0 0 -3.8180 5.7278 -2.5802 C 0 0 0 0 0 0 -2.9908 5.2239 -3.6073 C 0 0 0 0 0 0 -3.1123 5.7232 -4.9191 C 0 0 0 0 0 0 -4.0516 6.7336 -5.2047 C 0 0 0 0 0 0 -4.8669 7.2486 -4.1778 C 0 0 0 0 0 0 -4.7471 6.7497 -2.8658 C 0 0 0 0 0 0 -4.3338 -1.6591 -1.7182 H 0 0 0 0 0 0 -2.8928 -0.8015 -1.1728 H 0 0 0 0 0 0 -4.3660 -0.7581 -0.2038 H 0 0 0 0 0 0 -5.5336 0.5192 -2.0248 H 0 0 0 0 0 0 -4.0687 0.4849 -3.0020 H 0 0 0 0 0 0 -1.3549 6.9336 4.8408 H 0 0 0 0 0 0 -0.2579 3.4795 4.4283 H 0 0 0 0 0 0 0.2761 1.9702 6.3111 H 0 0 0 0 0 0 -0.3597 2.5602 8.6129 H 0 0 0 0 0 0 -2.1353 6.2166 7.1910 H 0 0 0 0 0 0 -1.7739 3.1104 10.3919 H 0 0 0 0 0 0 -0.2263 3.9613 10.4756 H 0 0 0 0 0 0 -3.9953 1.0744 1.8147 H 0 0 0 0 0 0 -6.0293 0.1945 2.9261 H 0 0 0 0 0 0 -8.0597 1.6197 3.1263 H 0 0 0 0 0 0 -8.0494 3.9333 2.2102 H 0 0 0 0 0 0 -6.0204 4.8204 1.0923 H 0 0 0 0 0 0 -2.2660 4.4532 -3.3912 H 0 0 0 0 0 0 -2.4844 5.3308 -5.7054 H 0 0 0 0 0 0 -4.1449 7.1157 -6.2108 H 0 0 0 0 0 0 -5.5839 8.0269 -4.3943 H 0 0 0 0 0 0 -5.3676 7.1478 -2.0762 H 0 0 0 0 0 0 -1.5913 4.0389 12.8004 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 2 0 0 0 23 62 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03971491 > 26_S_10_6_28_27 > 49.4031 > 9.13644e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC03971494 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -2.3362 -1.6071 -1.4425 C 0 0 0 0 0 0 -2.7259 -0.2593 -2.0547 C 0 0 0 0 0 0 -2.0934 0.7708 -1.3181 O 0 0 0 0 0 0 -2.2297 2.0549 -1.6951 C 0 0 0 0 0 0 -2.9439 2.3880 -2.6424 O 0 0 0 0 0 0 -1.4708 3.0006 -0.8103 C 0 0 0 0 0 0 -1.3072 4.3217 -1.0994 C 0 0 0 0 0 0 -0.6850 5.1672 -0.1720 N 0 0 0 0 0 0 -0.4249 4.8067 1.0441 C 0 0 0 0 0 0 -0.6841 3.5276 1.5178 N 0 0 0 0 0 0 -0.4592 3.2892 2.8277 C 0 0 0 0 0 0 -0.6855 2.1905 3.3326 O 0 0 0 0 0 0 0.0596 4.4666 3.5241 C 0 0 0 0 0 0 0.3885 4.5885 4.8305 C 0 0 0 0 0 0 0.2223 3.6624 5.9653 C 0 0 0 0 0 0 -0.9476 2.9001 6.1720 C 0 0 0 0 0 0 -1.0511 2.0428 7.2837 C 0 0 0 0 0 0 0.0076 1.9469 8.2066 C 0 0 0 0 0 0 1.1833 2.7139 8.0228 C 0 0 0 0 0 0 1.2741 3.5591 6.9000 C 0 0 0 0 0 0 2.2645 2.6979 8.8743 O 0 0 0 0 0 0 2.1777 1.9122 10.0640 C 0 0 0 0 0 0 3.4186 2.0611 10.9539 C 0 0 0 0 0 0 4.2549 2.9512 10.6795 O 0 0 0 0 0 0 0.2859 5.7759 2.3727 S 0 0 0 0 0 0 -0.9813 2.4546 0.5425 C 0 0 2 0 0 0 -1.8189 1.8970 0.9670 H 0 0 0 0 0 0 0.2066 1.4966 0.4024 C 0 0 0 0 0 0 1.3699 1.9024 -0.2889 C 0 0 0 0 0 0 2.4644 1.0252 -0.4137 C 0 0 0 0 0 0 2.4047 -0.2612 0.1554 C 0 0 0 0 0 0 1.2505 -0.6691 0.8507 C 0 0 0 0 0 0 0.1554 0.2070 0.9740 C 0 0 0 0 0 0 -1.6423 4.9789 -2.3768 C 0 0 0 0 0 0 -1.0043 4.5863 -3.5732 C 0 0 0 0 0 0 -1.3123 5.2389 -4.7831 C 0 0 0 0 0 0 -2.2482 6.2919 -4.7977 C 0 0 0 0 0 0 -2.8735 6.6960 -3.6016 C 0 0 0 0 0 0 -2.5673 6.0435 -2.3911 C 0 0 0 0 0 0 -1.2553 -1.7494 -1.4703 H 0 0 0 0 0 0 -2.6540 -1.6702 -0.4016 H 0 0 0 0 0 0 -2.7984 -2.4306 -1.9863 H 0 0 0 0 0 0 -3.8082 -0.1261 -2.0259 H 0 0 0 0 0 0 -2.4142 -0.2152 -3.0994 H 0 0 0 0 0 0 0.7851 5.5482 5.1284 H 0 0 0 0 0 0 -1.7761 2.9689 5.4838 H 0 0 0 0 0 0 -1.9456 1.4570 7.4313 H 0 0 0 0 0 0 -0.1013 1.2811 9.0490 H 0 0 0 0 0 0 2.1778 4.1366 6.7695 H 0 0 0 0 0 0 1.3126 2.2135 10.6553 H 0 0 0 0 0 0 2.0687 0.8576 9.8091 H 0 0 0 0 0 0 1.4287 2.8893 -0.7249 H 0 0 0 0 0 0 3.3531 1.3414 -0.9400 H 0 0 0 0 0 0 3.2474 -0.9315 0.0685 H 0 0 0 0 0 0 1.2079 -1.6502 1.3010 H 0 0 0 0 0 0 -0.7198 -0.1086 1.5241 H 0 0 0 0 0 0 -0.2837 3.7818 -3.5637 H 0 0 0 0 0 0 -0.8298 4.9309 -5.6990 H 0 0 0 0 0 0 -2.4841 6.7917 -5.7259 H 0 0 0 0 0 0 -3.5864 7.5072 -3.6108 H 0 0 0 0 0 0 -3.0404 6.3574 -1.4722 H 0 0 0 0 0 0 3.5005 1.2734 11.9231 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 2 0 0 0 23 62 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 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03971494 > 26_R_10_6_28_27 > 49.8419 > 7.49972e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC03971506 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.4969 9.6826 1.7453 C 0 0 0 0 0 0 7.6863 8.7375 1.5572 C 0 0 0 0 0 0 7.2374 7.5502 0.9282 O 0 0 0 0 0 0 8.0687 6.4964 0.8186 C 0 0 0 0 0 0 9.2477 6.5320 1.1761 O 0 0 0 0 0 0 7.3821 5.2878 0.2673 C 0 0 0 0 0 0 8.0397 4.3184 -0.4236 C 0 0 0 0 0 0 7.3412 3.2011 -0.8947 N 0 0 0 0 0 0 6.0620 3.0552 -0.7624 C 0 0 0 0 0 0 5.2525 3.9939 -0.1341 N 0 0 0 0 0 0 3.9239 3.7469 -0.1029 C 0 0 0 0 0 0 3.1279 4.5329 0.4049 O 0 0 0 0 0 0 3.5784 2.4776 -0.7424 C 0 0 0 0 0 0 2.3552 1.9150 -0.8711 C 0 0 0 0 0 0 1.0155 2.4306 -0.5390 C 0 0 0 0 0 0 0.1043 1.5690 0.1055 C 0 0 0 0 0 0 -1.2009 1.9991 0.4143 C 0 0 0 0 0 0 -1.6234 3.3075 0.0761 C 0 0 0 0 0 0 -0.7102 4.1663 -0.5643 C 0 0 0 0 0 0 0.5946 3.7355 -0.8736 C 0 0 0 0 0 0 -2.8809 3.8081 0.3277 O 0 0 0 0 0 0 -3.8479 2.9370 0.9173 C 0 0 0 0 0 0 -5.2231 3.6003 1.0674 C 0 0 0 0 0 0 -5.4524 4.6620 0.4454 O 0 0 0 0 0 0 5.0408 1.6890 -1.3115 S 0 0 0 0 0 0 5.8803 5.1436 0.5612 C 0 0 1 0 0 0 5.4060 6.0192 0.1136 H 0 0 0 0 0 0 5.5663 5.1698 2.0599 C 0 0 0 0 0 0 5.9968 4.1162 2.8930 C 0 0 0 0 0 0 5.7069 4.1441 4.2694 C 0 0 0 0 0 0 4.9881 5.2225 4.8207 C 0 0 0 0 0 0 4.5496 6.2868 3.9951 C 0 0 0 0 0 0 4.8458 6.2462 2.6193 C 0 0 0 0 0 0 3.8513 7.3829 4.4507 O 0 0 0 0 0 0 3.2998 7.3212 5.7573 C 0 0 0 0 0 0 9.4545 4.3665 -0.8414 C 0 0 0 0 0 0 9.9195 5.3892 -1.6966 C 0 0 0 0 0 0 11.2679 5.4085 -2.1042 C 0 0 0 0 0 0 12.1510 4.4014 -1.6677 C 0 0 0 0 0 0 11.6852 3.3716 -0.8267 C 0 0 0 0 0 0 10.3372 3.3515 -0.4177 C 0 0 0 0 0 0 5.7349 9.2295 2.3806 H 0 0 0 0 0 0 6.8115 10.6135 2.2165 H 0 0 0 0 0 0 6.0346 9.9289 0.7893 H 0 0 0 0 0 0 8.1304 8.5033 2.5261 H 0 0 0 0 0 0 8.4572 9.2086 0.9460 H 0 0 0 0 0 0 2.3266 0.9543 -1.3637 H 0 0 0 0 0 0 0.4008 0.5651 0.3699 H 0 0 0 0 0 0 -1.8649 1.3079 0.9100 H 0 0 0 0 0 0 -1.0262 5.1665 -0.8224 H 0 0 0 0 0 0 1.2632 4.4177 -1.3755 H 0 0 0 0 0 0 -3.9816 2.0470 0.3019 H 0 0 0 0 0 0 -3.5137 2.6231 1.9068 H 0 0 0 0 0 0 6.5513 3.2862 2.4794 H 0 0 0 0 0 0 6.0360 3.3362 4.9061 H 0 0 0 0 0 0 4.7863 5.2127 5.8804 H 0 0 0 0 0 0 4.5011 7.0515 1.9872 H 0 0 0 0 0 0 4.0806 7.3221 6.5185 H 0 0 0 0 0 0 2.6746 8.1981 5.9251 H 0 0 0 0 0 0 2.6706 6.4389 5.8845 H 0 0 0 0 0 0 9.2446 6.1601 -2.0377 H 0 0 0 0 0 0 11.6237 6.1963 -2.7518 H 0 0 0 0 0 0 13.1851 4.4174 -1.9798 H 0 0 0 0 0 0 12.3602 2.5964 -0.4951 H 0 0 0 0 0 0 9.9776 2.5597 0.2231 H 0 0 0 0 0 0 -6.0450 3.0062 1.8011 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03971506 > 26_S_10_6_28_27 > 47.9375 > 9.82133e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC03971509 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -3.5779 0.7932 -1.7282 C 0 0 0 0 0 0 -2.7514 -0.2973 -1.0418 C 0 0 0 0 0 0 -1.4598 0.2113 -0.7593 O 0 0 0 0 0 0 -0.6110 -0.5051 0.0020 C 0 0 0 0 0 0 -0.8723 -1.6364 0.4156 O 0 0 0 0 0 0 0.6410 0.2490 0.3180 C 0 0 0 0 0 0 1.8263 -0.3665 0.5742 C 0 0 0 0 0 0 2.9568 0.3975 0.8843 N 0 0 0 0 0 0 2.9610 1.6917 0.8868 C 0 0 0 0 0 0 1.8392 2.4546 0.5850 N 0 0 0 0 0 0 1.9856 3.7983 0.5768 C 0 0 0 0 0 0 1.0579 4.5520 0.2927 O 0 0 0 0 0 0 3.3454 4.2125 0.9219 C 0 0 0 0 0 0 3.8325 5.4698 1.0292 C 0 0 0 0 0 0 3.2176 6.7738 0.7248 C 0 0 0 0 0 0 2.4829 7.0161 -0.4561 C 0 0 0 0 0 0 1.9400 8.2899 -0.7174 C 0 0 0 0 0 0 2.1307 9.3525 0.1989 C 0 0 0 0 0 0 2.8626 9.1063 1.3751 C 0 0 0 0 0 0 3.4031 7.8329 1.6366 C 0 0 0 0 0 0 1.6504 10.6301 0.0234 O 0 0 0 0 0 0 0.9655 10.9344 -1.1926 C 0 0 0 0 0 0 0.5655 12.4131 -1.2853 C 0 0 0 0 0 0 0.9119 13.1923 -0.3688 O 0 0 0 0 0 0 4.3237 2.7937 1.2603 S 0 0 0 0 0 0 0.5313 1.7799 0.4012 C 0 0 2 0 0 0 0.1978 2.1061 -0.5858 H 0 0 0 0 0 0 -0.5195 2.2431 1.4144 C 0 0 0 0 0 0 -0.3216 2.0209 2.7931 C 0 0 0 0 0 0 -1.2895 2.4477 3.7208 C 0 0 0 0 0 0 -2.4585 3.0964 3.2777 C 0 0 0 0 0 0 -2.6693 3.3261 1.8959 C 0 0 0 0 0 0 -1.6927 2.8945 0.9783 C 0 0 0 0 0 0 -3.7852 3.9426 1.3751 O 0 0 0 0 0 0 -4.6419 4.6316 2.2731 C 0 0 0 0 0 0 2.0898 -1.8138 0.4533 C 0 0 0 0 0 0 2.5480 -2.5310 1.5779 C 0 0 0 0 0 0 2.8255 -3.9082 1.4724 C 0 0 0 0 0 0 2.6544 -4.5689 0.2400 C 0 0 0 0 0 0 2.2108 -3.8519 -0.8886 C 0 0 0 0 0 0 1.9337 -2.4745 -0.7846 C 0 0 0 0 0 0 -3.1050 1.1217 -2.6538 H 0 0 0 0 0 0 -4.5758 0.4289 -1.9712 H 0 0 0 0 0 0 -3.6904 1.6636 -1.0807 H 0 0 0 0 0 0 -2.6686 -1.1759 -1.6827 H 0 0 0 0 0 0 -3.2421 -0.6078 -0.1178 H 0 0 0 0 0 0 4.8696 5.5511 1.3191 H 0 0 0 0 0 0 2.3312 6.2287 -1.1783 H 0 0 0 0 0 0 1.3806 8.4311 -1.6292 H 0 0 0 0 0 0 3.0085 9.9145 2.0769 H 0 0 0 0 0 0 3.9631 7.6778 2.5463 H 0 0 0 0 0 0 1.6006 10.7119 -2.0506 H 0 0 0 0 0 0 0.0588 10.3341 -1.2724 H 0 0 0 0 0 0 0.5708 1.5215 3.1420 H 0 0 0 0 0 0 -1.1363 2.2780 4.7762 H 0 0 0 0 0 0 -3.1807 3.4074 4.0162 H 0 0 0 0 0 0 -1.8475 3.0803 -0.0745 H 0 0 0 0 0 0 -5.1585 3.9396 2.9390 H 0 0 0 0 0 0 -4.0929 5.3642 2.8668 H 0 0 0 0 0 0 -5.3999 5.1702 1.7046 H 0 0 0 0 0 0 2.6836 -2.0221 2.5210 H 0 0 0 0 0 0 3.1699 -4.4559 2.3372 H 0 0 0 0 0 0 2.8657 -5.6253 0.1598 H 0 0 0 0 0 0 2.0829 -4.3572 -1.8345 H 0 0 0 0 0 0 1.5989 -1.9274 -1.6534 H 0 0 0 0 0 0 -0.0874 12.7453 -2.3001 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03971509 > 26_R_10_6_28_27 > 47.8085 > 8.29081e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC03971511 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -4.0516 -0.6536 -1.7047 C 0 0 0 0 0 0 -4.4334 0.6335 -2.4401 C 0 0 0 0 0 0 -3.9203 1.7439 -1.7254 O 0 0 0 0 0 0 -4.2785 2.9918 -2.0844 C 0 0 0 0 0 0 -4.9823 3.2301 -3.0677 O 0 0 0 0 0 0 -3.7664 4.0251 -1.1325 C 0 0 0 0 0 0 -3.5117 5.3077 -1.5060 C 0 0 0 0 0 0 -3.0531 6.2318 -0.5610 N 0 0 0 0 0 0 -2.7986 5.9236 0.6700 C 0 0 0 0 0 0 -2.9538 4.6392 1.1776 N 0 0 0 0 0 0 -2.6074 4.4348 2.4682 C 0 0 0 0 0 0 -2.6620 3.3208 2.9851 O 0 0 0 0 0 0 -2.1559 5.6620 3.1244 C 0 0 0 0 0 0 -1.7904 5.8354 4.4152 C 0 0 0 0 0 0 -1.6227 4.8698 5.5157 C 0 0 0 0 0 0 -0.9675 3.6296 5.3587 C 0 0 0 0 0 0 -0.8283 2.7553 6.4532 C 0 0 0 0 0 0 -1.3312 3.1158 7.7179 C 0 0 0 0 0 0 -1.9791 4.3618 7.8970 C 0 0 0 0 0 0 -2.1169 5.2208 6.7896 C 0 0 0 0 0 0 -2.4937 4.8079 9.0930 O 0 0 0 0 0 0 -2.3253 3.9885 10.2507 C 0 0 0 0 0 0 -2.8920 4.6436 11.5172 C 0 0 0 0 0 0 -3.2924 5.8282 11.4572 O 0 0 0 0 0 0 -2.2116 6.9942 1.9809 S 0 0 0 0 0 0 -3.5836 3.5959 0.3322 C 0 0 1 0 0 0 -2.8506 2.7872 0.3128 H 0 0 0 0 0 0 -4.8675 3.0336 0.9495 C 0 0 0 0 0 0 -5.9738 3.8789 1.1747 C 0 0 0 0 0 0 -7.1509 3.3607 1.7446 C 0 0 0 0 0 0 -7.2307 1.9978 2.0902 C 0 0 0 0 0 0 -6.1270 1.1373 1.8694 C 0 0 0 0 0 0 -4.9543 1.6694 1.2998 C 0 0 0 0 0 0 -6.1204 -0.2071 2.1695 O 0 0 0 0 0 0 -7.1887 -0.7164 2.9535 C 0 0 0 0 0 0 -3.5687 5.8318 -2.8847 C 0 0 0 0 0 0 -2.7378 5.2991 -3.8943 C 0 0 0 0 0 0 -2.7886 5.8258 -5.2000 C 0 0 0 0 0 0 -3.6605 6.8917 -5.4969 C 0 0 0 0 0 0 -4.4791 7.4348 -4.4871 C 0 0 0 0 0 0 -4.4300 6.9085 -3.1813 C 0 0 0 0 0 0 -4.4215 -1.5291 -2.2379 H 0 0 0 0 0 0 -2.9697 -0.7479 -1.6122 H 0 0 0 0 0 0 -4.4784 -0.6708 -0.7012 H 0 0 0 0 0 0 -5.5195 0.7077 -2.5178 H 0 0 0 0 0 0 -4.0298 0.6301 -3.4534 H 0 0 0 0 0 0 -1.5162 6.8417 4.6964 H 0 0 0 0 0 0 -0.5652 3.3394 4.4001 H 0 0 0 0 0 0 -0.3342 1.8044 6.3239 H 0 0 0 0 0 0 -1.2095 2.4243 8.5376 H 0 0 0 0 0 0 -2.6160 6.1672 6.9387 H 0 0 0 0 0 0 -2.8309 3.0327 10.1104 H 0 0 0 0 0 0 -1.2668 3.7943 10.4265 H 0 0 0 0 0 0 -5.9228 4.9259 0.9123 H 0 0 0 0 0 0 -7.9958 4.0103 1.9202 H 0 0 0 0 0 0 -8.1499 1.6364 2.5241 H 0 0 0 0 0 0 -4.1078 1.0175 1.1425 H 0 0 0 0 0 0 -8.1335 -0.6787 2.4101 H 0 0 0 0 0 0 -6.9901 -1.7599 3.1972 H 0 0 0 0 0 0 -7.2895 -0.1719 3.8936 H 0 0 0 0 0 0 -2.0642 4.4857 -3.6694 H 0 0 0 0 0 0 -2.1581 5.4117 -5.9730 H 0 0 0 0 0 0 -3.6997 7.2948 -6.4984 H 0 0 0 0 0 0 -5.1445 8.2553 -4.7121 H 0 0 0 0 0 0 -5.0533 7.3277 -2.4048 H 0 0 0 0 0 0 -2.9031 3.9338 12.5479 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03971511 > 26_S_10_6_28_27 > 49.2742 > 9.6227e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC03971512 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -7.2911 9.0535 -2.5835 C 0 0 0 0 0 0 -8.1680 8.4710 -1.4721 C 0 0 0 0 0 0 -7.6747 7.1914 -1.1168 O 0 0 0 0 0 0 -8.1773 6.5581 -0.0395 C 0 0 0 0 0 0 -9.1148 7.0056 0.6239 O 0 0 0 0 0 0 -7.4390 5.2957 0.2723 C 0 0 0 0 0 0 -8.0184 4.2424 0.9083 C 0 0 0 0 0 0 -7.2659 3.0969 1.1891 N 0 0 0 0 0 0 -6.0322 2.9495 0.8263 C 0 0 0 0 0 0 -5.3299 3.9167 0.1172 N 0 0 0 0 0 0 -4.0614 3.6226 -0.2458 C 0 0 0 0 0 0 -3.3842 4.3964 -0.9194 O 0 0 0 0 0 0 -3.6370 2.3061 0.2309 C 0 0 0 0 0 0 -2.4254 1.7190 0.1003 C 0 0 0 0 0 0 -1.2160 2.1385 -0.6297 C 0 0 0 0 0 0 -1.2504 2.6626 -1.9398 C 0 0 0 0 0 0 -0.0576 3.0337 -2.5887 C 0 0 0 0 0 0 1.1822 2.8741 -1.9408 C 0 0 0 0 0 0 1.2368 2.3372 -0.6319 C 0 0 0 0 0 0 0.0334 1.9788 0.0057 C 0 0 0 0 0 0 2.3975 2.1335 0.0791 O 0 0 0 0 0 0 3.6418 2.4341 -0.5545 C 0 0 0 0 0 0 4.8461 2.0967 0.3344 C 0 0 0 0 0 0 4.6512 1.4858 1.4095 O 0 0 0 0 0 0 -4.9528 1.5493 1.1148 S 0 0 0 0 0 0 -5.9509 5.2445 -0.1094 C 0 0 2 0 0 0 -5.9201 5.3740 -1.1929 H 0 0 0 0 0 0 -5.1406 6.3869 0.5101 C 0 0 0 0 0 0 -4.9390 6.4363 1.9052 C 0 0 0 0 0 0 -4.1919 7.4851 2.4716 C 0 0 0 0 0 0 -3.6446 8.4896 1.6501 C 0 0 0 0 0 0 -3.8393 8.4523 0.2472 C 0 0 0 0 0 0 -4.5878 7.3961 -0.3067 C 0 0 0 0 0 0 -3.3476 9.3950 -0.6286 O 0 0 0 0 0 0 -2.4011 10.3300 -0.1334 C 0 0 0 0 0 0 -9.4475 4.1270 1.2591 C 0 0 0 0 0 0 -9.8164 3.9354 2.6068 C 0 0 0 0 0 0 -11.1748 3.8005 2.9550 C 0 0 0 0 0 0 -12.1664 3.8476 1.9553 C 0 0 0 0 0 0 -11.7997 4.0241 0.6066 C 0 0 0 0 0 0 -10.4416 4.1583 0.2570 C 0 0 0 0 0 0 -6.2604 9.1700 -2.2465 H 0 0 0 0 0 0 -7.2874 8.4074 -3.4614 H 0 0 0 0 0 0 -7.6534 10.0348 -2.8892 H 0 0 0 0 0 0 -9.2031 8.3864 -1.8054 H 0 0 0 0 0 0 -8.1538 9.1321 -0.6040 H 0 0 0 0 0 0 -2.3213 0.7458 0.5575 H 0 0 0 0 0 0 -2.1896 2.7825 -2.4580 H 0 0 0 0 0 0 -0.0920 3.4425 -3.5872 H 0 0 0 0 0 0 2.0792 3.1682 -2.4639 H 0 0 0 0 0 0 0.0885 1.5732 1.0055 H 0 0 0 0 0 0 3.7443 1.8631 -1.4777 H 0 0 0 0 0 0 3.6907 3.4954 -0.8000 H 0 0 0 0 0 0 -5.3555 5.6709 2.5441 H 0 0 0 0 0 0 -4.0350 7.5192 3.5396 H 0 0 0 0 0 0 -3.0785 9.2783 2.1204 H 0 0 0 0 0 0 -4.7264 7.3594 -1.3771 H 0 0 0 0 0 0 -2.8534 11.0068 0.5923 H 0 0 0 0 0 0 -1.5455 9.8292 0.3225 H 0 0 0 0 0 0 -2.0269 10.9346 -0.9593 H 0 0 0 0 0 0 -9.0548 3.8940 3.3718 H 0 0 0 0 0 0 -11.4541 3.6602 3.9888 H 0 0 0 0 0 0 -13.2080 3.7455 2.2231 H 0 0 0 0 0 0 -12.5594 4.0564 -0.1604 H 0 0 0 0 0 0 -10.1642 4.2879 -0.7785 H 0 0 0 0 0 0 5.9660 2.4544 -0.0949 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 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 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 66 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 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03971512 > 26_R_10_6_28_27 > 49.2739 > 6.4427e-05 > 1 > 26_R_10_6_28_27 $$$$ ZINC03971514 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 3.2104 0.4765 -5.0925 C 0 0 0 0 0 0 1.8672 0.3814 -4.3671 C 0 0 0 0 0 0 2.1202 0.2436 -2.9768 O 0 0 0 0 0 0 1.0468 0.0667 -2.1319 C 0 0 0 0 0 0 1.3375 -0.1975 -0.7793 C 0 0 0 0 0 0 0.3052 -0.3818 0.1594 C 0 0 0 0 0 0 -1.0425 -0.2981 -0.2450 C 0 0 0 0 0 0 -1.3436 -0.0396 -1.5989 C 0 0 0 0 0 0 -0.3090 0.1418 -2.5365 C 0 0 0 0 0 0 -2.1722 -0.4425 0.7783 C 0 0 1 0 0 0 -1.7182 -0.7070 1.7359 H 0 0 0 0 0 0 -2.8981 0.8852 1.0278 C 0 0 0 0 0 0 -4.2411 0.9747 0.8585 C 0 0 0 0 0 0 -4.9665 -0.1280 0.3994 N 0 0 0 0 0 0 -4.4382 -1.2994 0.2320 C 0 0 0 0 0 0 -3.0908 -1.5621 0.4585 N 0 0 0 0 0 0 -2.6647 -2.8297 0.2682 C 0 0 0 0 0 0 -1.5201 -3.1765 0.5543 O 0 0 0 0 0 0 -3.7150 -3.6938 -0.2685 C 0 0 0 0 0 0 -3.6179 -4.9851 -0.6593 C 0 0 0 0 0 0 -2.4515 -5.8767 -0.7992 C 0 0 0 0 0 0 -1.2007 -5.4439 -1.2913 C 0 0 0 0 0 0 -0.1305 -6.3504 -1.4113 C 0 0 0 0 0 0 -0.3013 -7.7013 -1.0539 C 0 0 0 0 0 0 -1.5521 -8.1564 -0.5718 C 0 0 0 0 0 0 -2.6082 -7.2335 -0.4456 C 0 0 0 0 0 0 -1.8212 -9.4569 -0.2110 O 0 0 0 0 0 0 -0.8129 -10.4436 -0.4342 C 0 0 0 0 0 0 -1.2999 -11.8599 -0.1012 C 0 0 0 0 0 0 -2.5188 -12.0425 0.1184 O 0 0 0 0 0 0 -5.2341 -2.8117 -0.3082 S 0 0 0 0 0 0 -5.0657 2.2245 1.1315 C 0 0 0 0 0 0 -2.1545 2.0001 1.6130 C 0 0 0 0 0 0 -2.3026 2.4053 2.7651 O 0 0 0 0 0 0 -1.2910 2.5300 0.7289 N 0 0 0 0 0 0 -0.3663 3.5922 0.8980 C 0 0 0 0 0 0 -0.5319 4.6279 1.8483 C 0 0 0 0 0 0 0.4201 5.6617 1.9426 C 0 0 0 0 0 0 1.5380 5.6744 1.0870 C 0 0 0 0 0 0 1.7017 4.6530 0.1324 C 0 0 0 0 0 0 0.7507 3.6191 0.0358 C 0 0 0 0 0 0 3.8087 -0.4186 -4.9205 H 0 0 0 0 0 0 3.0677 0.5833 -6.1677 H 0 0 0 0 0 0 3.7835 1.3348 -4.7414 H 0 0 0 0 0 0 1.3086 -0.4785 -4.7406 H 0 0 0 0 0 0 1.2819 1.2816 -4.5597 H 0 0 0 0 0 0 2.3673 -0.2651 -0.4595 H 0 0 0 0 0 0 0.5561 -0.5888 1.1903 H 0 0 0 0 0 0 -2.3723 0.0255 -1.9237 H 0 0 0 0 0 0 -0.5817 0.3385 -3.5619 H 0 0 0 0 0 0 -4.5347 -5.4403 -1.0049 H 0 0 0 0 0 0 -1.0496 -4.4167 -1.5867 H 0 0 0 0 0 0 0.8250 -6.0099 -1.7805 H 0 0 0 0 0 0 0.5374 -8.3727 -1.1572 H 0 0 0 0 0 0 -3.5559 -7.5940 -0.0725 H 0 0 0 0 0 0 -0.5041 -10.4419 -1.4799 H 0 0 0 0 0 0 0.0612 -10.2311 0.1821 H 0 0 0 0 0 0 -4.6718 3.0790 0.5806 H 0 0 0 0 0 0 -6.1057 2.0863 0.8334 H 0 0 0 0 0 0 -5.0536 2.4642 2.1956 H 0 0 0 0 0 0 -1.2036 2.0088 -0.1317 H 0 0 0 0 0 0 -1.3845 4.6492 2.5111 H 0 0 0 0 0 0 0.2895 6.4454 2.6744 H 0 0 0 0 0 0 2.2684 6.4670 1.1629 H 0 0 0 0 0 0 2.5585 4.6592 -0.5257 H 0 0 0 0 0 0 0.8945 2.8401 -0.7000 H 0 0 0 0 0 0 -0.4262 -12.7559 -0.0895 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 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 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 31 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 31 1 0 0 0 20 21 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 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 67 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03971514 > 10_S_16_12_7_11 > 50.9323 > 0.000105272 > 1 > 10_S_16_12_7_11 $$$$ ZINC03971641 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.5143 2.1110 2.6766 C 0 0 0 0 0 0 4.5105 3.1213 3.1342 C 0 0 0 0 0 0 3.3587 3.5329 2.5236 C 0 0 0 0 0 0 2.7603 4.4928 3.3772 C 0 0 0 0 0 0 3.5445 4.6778 4.4807 C 0 0 0 0 0 0 4.6392 3.8289 4.3313 N 0 0 0 0 0 0 5.7137 3.7139 5.2447 C 0 0 0 0 0 0 5.4749 3.2995 6.5714 C 0 0 0 0 0 0 6.5448 3.1847 7.4807 C 0 0 0 0 0 0 7.8564 3.4864 7.0651 C 0 0 0 0 0 0 8.0972 3.9078 5.7426 C 0 0 0 0 0 0 7.0268 4.0243 4.8342 C 0 0 0 0 0 0 3.3792 5.5886 5.6610 C 0 0 0 0 0 0 1.4823 5.1681 3.1123 C 0 0 0 0 0 0 0.3526 4.7677 3.5828 N 0 0 0 0 0 0 0.3231 3.6233 4.3137 N 0 0 0 0 0 0 -0.7942 3.0781 4.8141 C 0 0 0 0 0 0 -1.8902 3.6329 4.7865 O 0 0 0 0 0 0 -0.6628 1.6771 5.4184 C 0 0 0 0 0 0 -0.2502 0.5646 4.5286 N 0 0 2 0 0 0 -0.5173 0.6327 3.0734 C 0 0 0 0 0 0 0.7811 0.8355 2.2807 C 0 0 0 0 0 0 0.5256 1.1008 0.8119 C 0 0 0 0 0 0 0.6383 0.0590 -0.1325 C 0 0 0 0 0 0 0.4031 0.3159 -1.4972 C 0 0 0 0 0 0 0.0535 1.6128 -1.9210 C 0 0 0 0 0 0 -0.0636 2.6534 -0.9792 C 0 0 0 0 0 0 0.1714 2.3981 0.3853 C 0 0 0 0 0 0 0.3085 -0.9018 5.2443 S 0 0 0 0 0 0 -0.2519 -0.9561 6.6017 O 0 0 0 0 0 0 0.0751 -1.9856 4.2794 O 0 0 0 0 0 0 2.0794 -0.6521 5.3865 C 0 0 0 0 0 0 2.9454 -1.1769 4.4060 C 0 0 0 0 0 0 4.3384 -1.0081 4.5405 C 0 0 0 0 0 0 4.8608 -0.3317 5.6609 C 0 0 0 0 0 0 3.9923 0.1821 6.6448 C 0 0 0 0 0 0 2.5977 0.0271 6.5070 C 0 0 0 0 0 0 6.5656 -0.1455 5.8341 Cl 0 0 0 0 0 0 6.3572 2.5974 2.1859 H 0 0 0 0 0 0 5.9009 1.5246 3.5093 H 0 0 0 0 0 0 5.0688 1.4171 1.9637 H 0 0 0 0 0 0 2.9841 3.1764 1.5735 H 0 0 0 0 0 0 4.4698 3.0677 6.8888 H 0 0 0 0 0 0 6.3614 2.8626 8.4954 H 0 0 0 0 0 0 8.6784 3.3953 7.7610 H 0 0 0 0 0 0 9.1029 4.1424 5.4248 H 0 0 0 0 0 0 7.2109 4.3532 3.8219 H 0 0 0 0 0 0 2.9999 5.0424 6.5242 H 0 0 0 0 0 0 4.3255 6.0534 5.9392 H 0 0 0 0 0 0 2.6753 6.3926 5.4449 H 0 0 0 0 0 0 1.5017 6.0614 2.4873 H 0 0 0 0 0 0 1.2040 3.1336 4.3802 H 0 0 0 0 0 0 -1.6259 1.4112 5.8570 H 0 0 0 0 0 0 0.0297 1.7384 6.2575 H 0 0 0 0 0 0 -1.2368 1.4175 2.8400 H 0 0 0 0 0 0 -1.0041 -0.2893 2.7516 H 0 0 0 0 0 0 1.4171 -0.0428 2.3715 H 0 0 0 0 0 0 1.3497 1.6678 2.6888 H 0 0 0 0 0 0 0.9003 -0.9406 0.1839 H 0 0 0 0 0 0 0.4872 -0.4833 -2.2195 H 0 0 0 0 0 0 -0.1301 1.8085 -2.9676 H 0 0 0 0 0 0 -0.3388 3.6470 -1.3024 H 0 0 0 0 0 0 0.0709 3.2003 1.1033 H 0 0 0 0 0 0 2.5383 -1.7194 3.5651 H 0 0 0 0 0 0 5.0080 -1.4104 3.7942 H 0 0 0 0 0 0 4.4000 0.6845 7.5096 H 0 0 0 0 0 0 1.9242 0.4005 7.2645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC03971641 > -1.42422 > 7.77238e-05 > 1 > 20_S_29_19_21 $$$$ ZINC03971649 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 6.4199 1.2958 -1.5948 C 0 0 0 0 0 0 5.4799 0.6979 -2.6260 C 0 0 0 0 0 0 4.0988 0.9671 -2.5424 C 0 0 0 0 0 0 3.2067 0.4234 -3.4846 C 0 0 0 0 0 0 3.6816 -0.4050 -4.5250 C 0 0 0 0 0 0 5.0681 -0.6574 -4.6149 C 0 0 0 0 0 0 5.9682 -0.1191 -3.6721 C 0 0 0 0 0 0 7.4501 -0.4240 -3.8001 C 0 0 0 0 0 0 2.8340 -0.9419 -5.4317 N 0 0 0 0 0 0 1.9453 -0.0616 -6.1925 C 0 0 0 0 0 0 0.5637 0.2086 -5.5895 C 0 0 0 0 0 0 0.1622 1.3694 -5.5222 O 0 0 0 0 0 0 -0.1459 -0.8367 -5.1347 N 0 0 0 0 0 0 -1.3775 -0.7102 -4.5635 N 0 0 0 0 0 0 -1.9111 -1.6775 -3.8993 C 0 0 0 0 0 0 -1.3176 -3.0034 -3.6776 C 0 0 0 0 0 0 -0.9655 -3.8394 -4.7565 C 0 0 0 0 0 0 -0.3465 -5.0822 -4.5220 C 0 0 0 0 0 0 -0.0809 -5.5094 -3.1986 C 0 0 0 0 0 0 -0.4978 -4.7006 -2.1238 C 0 0 0 0 0 0 -1.1096 -3.4544 -2.3586 C 0 0 0 0 0 0 0.5868 -6.6706 -2.8879 O 0 0 0 0 0 0 1.4298 -7.2267 -3.8895 C 0 0 0 0 0 0 2.4025 -8.2297 -3.3018 C 0 0 0 0 0 0 1.9659 -9.1666 -2.3417 C 0 0 0 0 0 0 2.8740 -10.0946 -1.7941 C 0 0 0 0 0 0 4.2217 -10.0875 -2.2053 C 0 0 0 0 0 0 4.6589 -9.1568 -3.1672 C 0 0 0 0 0 0 3.7494 -8.2362 -3.7202 C 0 0 0 0 0 0 6.3098 -9.1366 -3.6650 Cl 0 0 0 0 0 0 2.8821 -2.5899 -5.9689 S 0 0 0 0 0 0 3.8671 -2.6230 -7.0592 O 0 0 0 0 0 0 1.4784 -2.9550 -6.2064 O 0 0 0 0 0 0 3.4949 -3.5181 -4.5614 C 0 0 0 0 0 0 2.7381 -3.5575 -3.3751 C 0 0 0 0 0 0 3.2094 -4.2963 -2.2715 C 0 0 0 0 0 0 4.4355 -4.9867 -2.3581 C 0 0 0 0 0 0 5.1943 -4.9385 -3.5453 C 0 0 0 0 0 0 4.7231 -4.2032 -4.6518 C 0 0 0 0 0 0 7.1530 1.9429 -2.0767 H 0 0 0 0 0 0 5.8785 1.8935 -0.8611 H 0 0 0 0 0 0 6.9498 0.5084 -1.0586 H 0 0 0 0 0 0 3.7109 1.5943 -1.7529 H 0 0 0 0 0 0 2.1544 0.6446 -3.3854 H 0 0 0 0 0 0 5.4501 -1.2668 -5.4213 H 0 0 0 0 0 0 8.0197 0.4969 -3.9271 H 0 0 0 0 0 0 7.8126 -0.9373 -2.9094 H 0 0 0 0 0 0 7.6537 -1.0631 -4.6597 H 0 0 0 0 0 0 2.4436 0.8958 -6.3520 H 0 0 0 0 0 0 1.7953 -0.4739 -7.1911 H 0 0 0 0 0 0 0.2396 -1.7717 -5.2169 H 0 0 0 0 0 0 -2.8776 -1.4908 -3.4299 H 0 0 0 0 0 0 -1.1445 -3.5192 -5.7738 H 0 0 0 0 0 0 -0.0673 -5.6815 -5.3755 H 0 0 0 0 0 0 -0.3150 -5.0267 -1.1103 H 0 0 0 0 0 0 -1.3938 -2.8347 -1.5200 H 0 0 0 0 0 0 0.8254 -7.7308 -4.6446 H 0 0 0 0 0 0 1.9989 -6.4395 -4.3881 H 0 0 0 0 0 0 0.9335 -9.1668 -2.0208 H 0 0 0 0 0 0 2.5379 -10.8085 -1.0561 H 0 0 0 0 0 0 4.9214 -10.7942 -1.7836 H 0 0 0 0 0 0 4.0946 -7.5261 -4.4571 H 0 0 0 0 0 0 1.7998 -3.0253 -3.3223 H 0 0 0 0 0 0 2.6273 -4.3384 -1.3620 H 0 0 0 0 0 0 4.7934 -5.5571 -1.5123 H 0 0 0 0 0 0 6.1338 -5.4696 -3.6078 H 0 0 0 0 0 0 5.2947 -4.1619 -5.5679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 62 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03971649 > -2.6275 > 0.000109615 > 1 $$$$ ZINC03971774 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.2603 3.6702 -0.5350 C 0 0 0 0 0 0 0.3772 2.8625 0.5796 C 0 0 0 0 0 0 -0.0093 3.1329 1.9086 C 0 0 0 0 0 0 0.6022 2.4579 2.9795 C 0 0 0 0 0 0 1.6168 1.5188 2.7275 C 0 0 0 0 0 0 2.0035 1.2290 1.4036 C 0 0 0 0 0 0 1.3642 1.8767 0.3192 C 0 0 0 0 0 0 1.7580 1.5647 -0.9609 O 0 0 0 0 0 0 0.8098 0.8632 -1.7693 C 0 0 0 0 0 0 0.5815 -0.5964 -1.3312 C 0 0 0 0 0 0 1.5815 -1.4230 -1.4231 N 0 0 0 0 0 0 1.3710 -2.7619 -1.0786 C 0 0 0 0 0 0 2.4650 -3.6508 -1.0687 C 0 0 0 0 0 0 2.2774 -5.0039 -0.7248 C 0 0 0 0 0 0 0.9934 -5.4766 -0.3914 C 0 0 0 0 0 0 -0.1046 -4.5948 -0.4028 C 0 0 0 0 0 0 0.0836 -3.2384 -0.7452 C 0 0 0 0 0 0 -1.0619 -2.2672 -0.7577 C 0 0 0 0 0 0 -2.2205 -2.6757 -0.6290 O 0 0 0 0 0 0 -0.7287 -0.9490 -0.8905 N 0 0 0 0 0 0 -1.6919 0.0368 -0.7831 N 0 0 0 0 0 0 -2.3579 0.2913 0.3008 C 0 0 0 0 0 0 -2.1728 -0.2686 1.6586 C 0 0 0 0 0 0 -3.3030 -0.3583 2.4992 C 0 0 0 0 0 0 -3.1863 -0.8338 3.8205 C 0 0 0 0 0 0 -1.9254 -1.2221 4.3330 C 0 0 0 0 0 0 -0.8005 -1.1397 3.4928 C 0 0 0 0 0 0 -0.9180 -0.6643 2.1734 C 0 0 0 0 0 0 -1.7122 -1.6761 5.6136 O 0 0 0 0 0 0 -2.7991 -1.6202 6.5387 C 0 0 0 0 0 0 -2.3698 -1.9927 7.9630 C 0 0 0 0 0 0 -1.1507 -1.9769 8.2462 O 0 0 0 0 0 0 3.0939 0.2001 1.1693 C 0 0 0 0 0 0 -1.1936 3.2067 -0.8541 H 0 0 0 0 0 0 -0.4828 4.6819 -0.1956 H 0 0 0 0 0 0 0.4065 3.7528 -1.3934 H 0 0 0 0 0 0 -0.7719 3.8689 2.1168 H 0 0 0 0 0 0 0.2991 2.6623 3.9968 H 0 0 0 0 0 0 2.0844 1.0091 3.5582 H 0 0 0 0 0 0 1.2412 0.8282 -2.7696 H 0 0 0 0 0 0 -0.1008 1.4364 -1.9092 H 0 0 0 0 0 0 3.4534 -3.2944 -1.3204 H 0 0 0 0 0 0 3.1207 -5.6786 -0.7123 H 0 0 0 0 0 0 0.8496 -6.5128 -0.1211 H 0 0 0 0 0 0 -1.0898 -4.9548 -0.1398 H 0 0 0 0 0 0 -3.1663 1.0163 0.2055 H 0 0 0 0 0 0 -4.2764 -0.0626 2.1368 H 0 0 0 0 0 0 -4.0767 -0.8897 4.4279 H 0 0 0 0 0 0 0.1653 -1.4291 3.8808 H 0 0 0 0 0 0 -0.0230 -0.5848 1.5799 H 0 0 0 0 0 0 -3.2145 -0.6129 6.5795 H 0 0 0 0 0 0 -3.5889 -2.3049 6.2279 H 0 0 0 0 0 0 3.6007 0.3588 0.2175 H 0 0 0 0 0 0 3.8454 0.2507 1.9571 H 0 0 0 0 0 0 2.6691 -0.8037 1.1695 H 0 0 0 0 0 0 -3.2912 -2.2657 8.7647 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 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 40 1 0 0 0 9 41 1 0 0 0 10 20 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 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 2 0 0 0 18 20 1 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 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 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03971774 > 53.3648 > 7.59736e-05 > 1 $$$$ ZINC03971936 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.7472 0.3202 -0.4620 C 0 0 0 0 0 0 3.6017 1.7676 0.0253 C 0 0 0 0 0 0 2.8014 2.5785 -0.8952 N 0 0 0 0 0 0 3.6239 3.2952 -1.8727 C 0 0 0 0 0 0 3.9553 4.7197 -1.4098 C 0 0 0 0 0 0 1.4396 2.6522 -0.8563 C 0 0 0 0 0 0 0.6859 1.8192 0.0039 C 0 0 0 0 0 0 -0.7185 1.8976 0.0494 C 0 0 0 0 0 0 -1.4238 2.8102 -0.7616 C 0 0 0 0 0 0 -0.6803 3.6510 -1.6346 C 0 0 0 0 0 0 0.7257 3.5646 -1.6717 C 0 0 0 0 0 0 -1.2812 4.5727 -2.4490 O 0 0 0 0 0 0 -2.8970 2.8397 -0.6288 C 0 0 0 0 0 0 -3.6448 3.6202 -1.3260 N 0 0 0 0 0 0 -4.9761 3.6055 -1.0906 N 0 0 0 0 0 0 -5.8331 4.4255 -1.7147 C 0 0 0 0 0 0 -5.4960 5.2265 -2.5873 O 0 0 0 0 0 0 -7.2840 4.4222 -1.2451 C 0 0 0 0 0 0 -7.5945 5.7054 0.0056 S 0 0 0 0 0 0 -6.6408 7.1145 -0.4683 C 0 0 0 0 0 0 -5.7737 8.8073 -1.6730 C 0 0 0 0 0 0 -5.4356 9.7244 -2.6663 C 0 0 0 0 0 0 -4.4515 10.6840 -2.3382 C 0 0 0 0 0 0 -3.8469 10.7094 -1.0626 C 0 0 0 0 0 0 -4.2026 9.7775 -0.0631 C 0 0 0 0 0 0 -5.1690 8.8297 -0.3966 C 0 0 0 0 0 0 -5.7332 7.7620 0.3106 N 0 0 0 0 0 0 -5.3057 7.4938 1.6951 C 0 0 0 0 0 0 -3.8172 7.1993 1.8185 C 0 0 0 0 0 0 -3.1233 6.4925 0.8100 C 0 0 0 0 0 0 -1.7402 6.2590 0.9316 C 0 0 0 0 0 0 -1.0451 6.7128 2.0678 C 0 0 0 0 0 0 -1.7339 7.4033 3.0828 C 0 0 0 0 0 0 -3.1155 7.6466 2.9579 C 0 0 0 0 0 0 2.7812 -0.1735 -0.5630 H 0 0 0 0 0 0 4.2419 0.2802 -1.4327 H 0 0 0 0 0 0 4.3463 -0.2639 0.2368 H 0 0 0 0 0 0 4.5941 2.2077 0.1381 H 0 0 0 0 0 0 3.1726 1.7938 1.0273 H 0 0 0 0 0 0 4.5536 2.7499 -2.0450 H 0 0 0 0 0 0 3.1304 3.3128 -2.8450 H 0 0 0 0 0 0 3.0558 5.3150 -1.2549 H 0 0 0 0 0 0 4.5116 4.7088 -0.4724 H 0 0 0 0 0 0 4.5683 5.2326 -2.1510 H 0 0 0 0 0 0 1.1667 1.0965 0.6443 H 0 0 0 0 0 0 -1.2480 1.2415 0.7247 H 0 0 0 0 0 0 1.2438 4.2300 -2.3436 H 0 0 0 0 0 0 -2.2286 4.4903 -2.4194 H 0 0 0 0 0 0 -3.3475 2.1680 0.1041 H 0 0 0 0 0 0 -5.2967 2.9756 -0.3680 H 0 0 0 0 0 0 -7.9284 4.6027 -2.1058 H 0 0 0 0 0 0 -7.5593 3.4462 -0.8447 H 0 0 0 0 0 0 -5.8852 9.7077 -3.6501 H 0 0 0 0 0 0 -4.1465 11.4116 -3.0826 H 0 0 0 0 0 0 -3.0856 11.4513 -0.8489 H 0 0 0 0 0 0 -3.7176 9.7805 0.9044 H 0 0 0 0 0 0 -5.5811 8.3564 2.3043 H 0 0 0 0 0 0 -5.8656 6.6409 2.0808 H 0 0 0 0 0 0 -3.6389 6.1345 -0.0689 H 0 0 0 0 0 0 -1.2076 5.7325 0.1527 H 0 0 0 0 0 0 0.0158 6.5269 2.1618 H 0 0 0 0 0 0 -1.2003 7.7436 3.9592 H 0 0 0 0 0 0 -3.6314 8.1750 3.7474 H 0 0 0 0 0 0 -6.6793 7.7470 -1.6700 N 0 3 0 0 0 0 -7.2258 7.4092 -2.4491 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 42 1 0 0 0 5 43 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 45 1 0 0 0 8 9 1 0 0 0 8 46 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 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 16 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 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 64 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 21 64 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 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03971936 > 11.2104 > 9.71223e-05 > 1 $$$$ ZINC03971941 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2772 9.9313 -1.3473 C 0 0 0 0 0 0 -0.0025 11.1404 -2.0083 C 0 0 0 0 0 0 0.2546 12.3069 -1.2639 C 0 0 0 0 0 0 0.2475 12.2800 0.1543 C 0 0 0 0 0 0 0.0005 11.0528 0.8188 C 0 0 0 0 0 0 -0.2798 9.8923 0.0585 C 0 0 0 0 0 0 -0.0120 10.9991 2.3000 C 0 0 0 0 0 0 0.5356 10.0860 3.0330 N 0 0 0 0 0 0 1.3771 9.1901 2.4604 N 0 0 0 0 0 0 1.8852 8.1138 3.0761 C 0 0 0 0 0 0 1.6062 7.7796 4.2261 O 0 0 0 0 0 0 2.7884 7.2279 2.2261 C 0 0 0 0 0 0 1.8186 6.1997 1.0874 S 0 0 0 0 0 0 1.0951 5.1700 2.3189 C 0 0 0 0 0 0 1.8000 4.2054 2.9055 N 0 0 0 0 0 0 0.8874 3.6746 3.7921 C 0 0 0 0 0 0 1.0258 2.6155 4.7146 C 0 0 0 0 0 0 -0.0575 2.2341 5.5349 C 0 0 0 0 0 0 -1.2934 2.9081 5.4426 C 0 0 0 0 0 0 -1.4545 3.9667 4.5262 C 0 0 0 0 0 0 -0.3693 4.3396 3.7081 C 0 0 0 0 0 0 -0.1912 5.3040 2.7232 N 0 0 0 0 0 0 -1.1854 6.2551 2.2563 C 0 0 0 0 0 0 -1.9275 5.7206 1.0434 C 0 0 0 0 0 0 -1.5307 6.0972 -0.2574 C 0 0 0 0 0 0 -2.2173 5.5967 -1.3808 C 0 0 0 0 0 0 -3.3028 4.7169 -1.2092 C 0 0 0 0 0 0 -3.7014 4.3376 0.0867 C 0 0 0 0 0 0 -3.0154 4.8379 1.2108 C 0 0 0 0 0 0 -4.1419 4.1018 -2.5850 Cl 0 0 0 0 0 0 0.4880 13.3947 0.9270 O 0 0 0 0 0 0 0.4867 14.6760 0.2969 C 0 0 0 0 0 0 0.4980 15.8102 1.3257 C 0 0 0 0 0 0 0.0163 15.5835 2.4580 O 0 0 0 0 0 0 -0.4931 9.0387 -1.9164 H 0 0 0 0 0 0 0.0018 11.1810 -3.0878 H 0 0 0 0 0 0 0.4575 13.2196 -1.8034 H 0 0 0 0 0 0 -0.5163 8.9661 0.5583 H 0 0 0 0 0 0 -0.5309 11.8133 2.8096 H 0 0 0 0 0 0 1.6220 9.3880 1.5009 H 0 0 0 0 0 0 3.3892 6.5889 2.8747 H 0 0 0 0 0 0 3.4816 7.8471 1.6575 H 0 0 0 0 0 0 1.9752 2.1082 4.7851 H 0 0 0 0 0 0 0.0629 1.4252 6.2424 H 0 0 0 0 0 0 -2.1161 2.6152 6.0814 H 0 0 0 0 0 0 -2.3938 4.4926 4.4595 H 0 0 0 0 0 0 -1.8880 6.4620 3.0641 H 0 0 0 0 0 0 -0.7057 7.2053 2.0285 H 0 0 0 0 0 0 -0.6942 6.7648 -0.4011 H 0 0 0 0 0 0 -1.9104 5.8845 -2.3754 H 0 0 0 0 0 0 -4.5330 3.6611 0.2165 H 0 0 0 0 0 0 -3.3255 4.5381 2.2007 H 0 0 0 0 0 0 1.3625 14.7781 -0.3448 H 0 0 0 0 0 0 -0.4064 14.8052 -0.3152 H 0 0 0 0 0 0 0.9677 16.9046 0.9430 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 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 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 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 12 41 1 0 0 0 12 42 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 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 24 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 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03971941 > 14.933 > 0.000120436 > 1 $$$$ ZINC03971941 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.3844 14.0849 0.4294 C 0 0 0 0 0 0 1.7456 14.0766 0.0766 C 0 0 0 0 0 0 2.5914 13.0632 0.5650 C 0 0 0 0 0 0 2.0866 12.0444 1.4063 C 0 0 0 0 0 0 0.7219 12.0719 1.7853 C 0 0 0 0 0 0 -0.1224 13.0868 1.2826 C 0 0 0 0 0 0 0.1393 11.0673 2.6969 C 0 0 0 0 0 0 -0.6826 10.1410 2.3357 N 0 0 0 0 0 0 -0.7756 9.8713 1.0084 N 0 0 0 0 0 0 -1.7968 9.2526 0.4064 C 0 0 0 0 0 0 -2.8599 8.9792 0.9660 O 0 0 0 0 0 0 -1.5543 8.8079 -1.0382 C 0 0 0 0 0 0 -1.1590 7.0355 -1.1862 S 0 0 0 0 0 0 -0.5557 6.5928 0.4079 C 0 0 0 0 0 0 0.7467 6.4386 2.2266 C 0 0 0 0 0 0 1.7862 6.5264 3.1444 C 0 0 0 0 0 0 1.5285 6.0438 4.4445 C 0 0 0 0 0 0 0.2708 5.4969 4.7840 C 0 0 0 0 0 0 -0.7767 5.4148 3.8381 C 0 0 0 0 0 0 -0.5106 5.8972 2.5573 C 0 0 0 0 0 0 -1.2818 5.9923 1.3946 N 0 0 0 0 0 0 -2.6935 5.5792 1.4122 C 0 0 0 0 0 0 -2.8673 4.0977 1.7083 C 0 0 0 0 0 0 -2.0828 3.1370 1.0342 C 0 0 0 0 0 0 -2.2407 1.7668 1.3199 C 0 0 0 0 0 0 -3.1875 1.3507 2.2750 C 0 0 0 0 0 0 -3.9800 2.3050 2.9410 C 0 0 0 0 0 0 -3.8227 3.6759 2.6571 C 0 0 0 0 0 0 -3.3764 -0.3259 2.6305 Cl 0 0 0 0 0 0 2.9099 11.0409 1.8627 O 0 0 0 0 0 0 3.5764 10.2733 0.8523 C 0 0 0 0 0 0 2.6677 9.1615 0.3116 C 0 0 0 0 0 0 1.5574 9.4515 -0.1822 O 0 0 0 0 0 0 -0.2700 14.8562 0.0498 H 0 0 0 0 0 0 2.1418 14.8433 -0.5733 H 0 0 0 0 0 0 3.6346 13.0715 0.2875 H 0 0 0 0 0 0 -1.1683 13.0977 1.5542 H 0 0 0 0 0 0 0.3954 11.1508 3.7527 H 0 0 0 0 0 0 0.1128 9.9586 0.4842 H 0 0 0 0 0 0 -0.7342 9.3836 -1.4687 H 0 0 0 0 0 0 -2.4392 9.0271 -1.6344 H 0 0 0 0 0 0 2.7361 6.9625 2.8535 H 0 0 0 0 0 0 2.3122 6.1022 5.1893 H 0 0 0 0 0 0 0.1046 5.1367 5.7911 H 0 0 0 0 0 0 -1.7397 4.9988 4.0922 H 0 0 0 0 0 0 -3.2140 6.1986 2.1448 H 0 0 0 0 0 0 -3.1385 5.8040 0.4421 H 0 0 0 0 0 0 -1.3583 3.4488 0.2951 H 0 0 0 0 0 0 -1.6385 1.0331 0.8041 H 0 0 0 0 0 0 -4.7132 1.9810 3.6653 H 0 0 0 0 0 0 -4.4439 4.3998 3.1652 H 0 0 0 0 0 0 3.9394 10.8718 0.0177 H 0 0 0 0 0 0 4.4568 9.8161 1.3040 H 0 0 0 0 0 0 3.0032 7.9703 0.4772 O 0 5 0 0 0 0 0.6780 6.8369 0.9032 N 0 3 0 0 0 0 1.4405 7.3686 0.4321 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 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 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 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 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 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 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 22 23 1 0 0 0 22 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 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 54 -1 55 1 M END > ZINC03971941 > -75.3758 > 9.7457e-05 > 1 $$$$ ZINC03971951 3D Structure written by MMmdl. 66 72 0 0 1 0 999 V2000 5.6716 3.8286 7.8326 C 0 0 0 0 0 0 4.3225 3.6983 7.1235 C 0 0 0 0 0 0 4.4529 2.7337 6.0902 O 0 0 0 0 0 0 3.3426 2.4404 5.3279 C 0 0 0 0 0 0 3.4939 1.4556 4.3328 C 0 0 0 0 0 0 2.4153 1.0915 3.5051 C 0 0 0 0 0 0 1.1536 1.7104 3.6595 C 0 0 0 0 0 0 0.9979 2.7000 4.6572 C 0 0 0 0 0 0 2.0793 3.0624 5.4830 C 0 0 0 0 0 0 0.0567 1.3484 2.8151 N 0 0 0 0 0 0 -0.6629 2.2277 2.1045 C 0 0 0 0 0 0 -0.5411 3.4552 2.1067 O 0 0 0 0 0 0 -1.7035 1.5305 1.2486 C 0 0 1 0 0 0 -2.6930 1.9074 1.5086 H 0 0 0 0 0 0 -1.4246 1.6953 -0.2590 C 0 0 1 0 0 0 -0.0956 1.0449 -0.6641 C 0 0 0 0 0 0 0.9729 1.7477 -1.2344 C 0 0 0 0 0 0 2.0998 0.9348 -1.5056 C 0 0 0 0 0 0 2.1312 -0.4573 -1.2218 C 0 0 0 0 0 0 1.0402 -1.1524 -0.6437 C 0 0 0 0 0 0 -0.0785 -0.3407 -0.3789 C 0 0 0 0 0 0 -1.4023 -0.7974 0.3016 C 0 0 1 0 0 0 -1.5522 0.0505 1.6188 C 0 0 1 0 0 0 -2.4331 -0.2754 2.1742 H 0 0 0 0 0 0 -0.3467 0.0854 2.5812 C 0 0 0 0 0 0 0.1754 -0.9143 3.0752 O 0 0 0 0 0 0 -2.5559 -0.4023 -0.6796 C 0 0 0 0 0 0 -2.5408 0.9764 -0.9959 C 0 0 0 0 0 0 -3.4418 1.6119 -1.8600 C 0 0 0 0 0 0 -4.4054 0.7333 -2.4095 C 0 0 0 0 0 0 -4.4379 -0.6535 -2.1052 C 0 0 0 0 0 0 -3.5113 -1.2753 -1.2334 C 0 0 0 0 0 0 -1.4170 -2.3117 0.6016 C 0 0 0 0 0 0 -1.6074 -2.8324 1.7447 N 0 0 0 0 0 0 -1.5450 -4.2267 1.8347 C 0 0 0 0 0 0 -0.3948 -4.7322 2.4819 C 0 0 0 0 0 0 -0.1726 -6.1146 2.6048 C 0 0 0 0 0 0 -1.1097 -7.0178 2.0791 C 0 0 0 0 0 0 -2.2707 -6.5302 1.4514 C 0 0 0 0 0 0 -2.5269 -5.1431 1.3293 C 0 0 0 0 0 0 -3.8335 -4.7372 0.6740 C 0 0 0 0 0 0 -4.3297 -3.6087 0.8859 O 0 0 0 0 0 0 6.4477 4.1459 7.1360 H 0 0 0 0 0 0 5.6210 4.5612 8.6378 H 0 0 0 0 0 0 5.9774 2.8749 8.2632 H 0 0 0 0 0 0 4.0315 4.6642 6.7078 H 0 0 0 0 0 0 3.5598 3.3885 7.8398 H 0 0 0 0 0 0 4.4500 0.9705 4.2048 H 0 0 0 0 0 0 2.5639 0.3293 2.7527 H 0 0 0 0 0 0 0.0458 3.1922 4.7944 H 0 0 0 0 0 0 1.9107 3.8235 6.2281 H 0 0 0 0 0 0 -1.4225 2.7512 -0.5350 H 0 0 0 0 0 0 0.9438 2.8072 -1.4441 H 0 0 0 0 0 0 2.9735 1.3925 -1.9458 H 0 0 0 0 0 0 3.0281 -1.0132 -1.4532 H 0 0 0 0 0 0 1.0883 -2.2093 -0.4217 H 0 0 0 0 0 0 -3.4113 2.6679 -2.0833 H 0 0 0 0 0 0 -5.1499 1.1298 -3.0836 H 0 0 0 0 0 0 -5.2044 -1.2731 -2.5483 H 0 0 0 0 0 0 -3.5690 -2.3339 -1.0226 H 0 0 0 0 0 0 -1.2473 -2.9323 -0.2837 H 0 0 0 0 0 0 0.3318 -4.0401 2.8827 H 0 0 0 0 0 0 0.7157 -6.4770 3.0987 H 0 0 0 0 0 0 -0.9514 -8.0822 2.1630 H 0 0 0 0 0 0 -2.9987 -7.2283 1.0631 H 0 0 0 0 0 0 -4.3996 -5.5625 -0.0800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 51 1 0 0 0 10 25 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 23 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 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 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 66 1 0 0 0 M CHG 1 66 -1 M END > ZINC03971951 > 13_S_11_23_15_14 > 15_ANR_13_16_28_52 > 22_ANR_21_23_27_33 > 23_S_25_22_13_24 > 89.7758 > 0.000103174 > 1 > 13_S_11_23_15_14 > 15_ANR_13_16_28_52 > 22_ANR_21_23_27_33 > 23_S_25_22_13_24 $$$$ ZINC03971956 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8842 7.5543 2.9475 C 0 0 0 0 0 0 1.5111 7.9076 1.6095 C 0 0 0 0 0 0 2.8723 8.2722 1.5671 C 0 0 0 0 0 0 3.4773 8.6186 0.3464 C 0 0 0 0 0 0 2.7207 8.6140 -0.8383 C 0 0 0 0 0 0 1.3586 8.2516 -0.8123 C 0 0 0 0 0 0 0.7499 7.8739 0.4125 C 0 0 0 0 0 0 -0.5948 7.4949 0.4426 N 0 0 0 0 0 0 -0.8423 6.2321 0.2829 C 0 0 0 0 0 0 -2.1467 5.7404 0.2909 N 0 0 0 0 0 0 -2.3064 4.4102 0.1067 C 0 0 0 0 0 0 -3.4087 3.8554 0.0983 O 0 0 0 0 0 0 -1.0456 3.7073 -0.0798 C 0 0 0 0 0 0 -0.9828 2.3683 -0.2510 C 0 0 0 0 0 0 0.2068 1.5314 -0.4861 C 0 0 0 0 0 0 1.3330 1.9806 -1.2113 C 0 0 0 0 0 0 2.4575 1.1500 -1.3832 C 0 0 0 0 0 0 2.4794 -0.1520 -0.8282 C 0 0 0 0 0 0 1.3552 -0.5977 -0.1089 C 0 0 0 0 0 0 0.2310 0.2325 0.0619 C 0 0 0 0 0 0 3.5329 -1.0296 -0.9423 O 0 0 0 0 0 0 4.6981 -0.5986 -1.6475 C 0 0 0 0 0 0 5.7973 -1.6683 -1.6741 C 0 0 0 0 0 0 5.6168 -2.7363 -1.0470 O 0 0 0 0 0 0 0.2864 4.8487 0.0265 S 0 0 0 0 0 0 -3.2794 6.5920 0.4868 C 0 0 0 0 0 0 -3.7613 6.8483 1.7982 C 0 0 0 0 0 0 -4.8677 7.7024 1.9824 C 0 0 0 0 0 0 -5.4958 8.3014 0.8765 C 0 0 0 0 0 0 -5.0228 8.0497 -0.4232 C 0 0 0 0 0 0 -3.9176 7.1986 -0.6277 C 0 0 0 0 0 0 -3.4361 6.9455 -2.0464 C 0 0 0 0 0 0 -3.1102 6.2141 3.0158 C 0 0 0 0 0 0 0.5653 8.2730 -2.1078 C 0 0 0 0 0 0 0.6626 6.4882 2.9926 H 0 0 0 0 0 0 1.5491 7.7978 3.7761 H 0 0 0 0 0 0 -0.0436 8.1091 3.0902 H 0 0 0 0 0 0 3.4616 8.2884 2.4722 H 0 0 0 0 0 0 4.5215 8.8943 0.3199 H 0 0 0 0 0 0 3.1944 8.8915 -1.7686 H 0 0 0 0 0 0 -1.9174 1.8229 -0.2697 H 0 0 0 0 0 0 1.3464 2.9582 -1.6659 H 0 0 0 0 0 0 3.2945 1.5306 -1.9483 H 0 0 0 0 0 0 1.3680 -1.5909 0.3161 H 0 0 0 0 0 0 -0.6123 -0.1374 0.6260 H 0 0 0 0 0 0 4.4445 -0.3559 -2.6798 H 0 0 0 0 0 0 5.1157 0.2925 -1.1778 H 0 0 0 0 0 0 -5.2433 7.9026 2.9751 H 0 0 0 0 0 0 -6.3435 8.9538 1.0254 H 0 0 0 0 0 0 -5.5166 8.5147 -1.2638 H 0 0 0 0 0 0 -3.5115 5.8853 -2.2895 H 0 0 0 0 0 0 -4.0316 7.4970 -2.7740 H 0 0 0 0 0 0 -2.3984 7.2576 -2.1600 H 0 0 0 0 0 0 -2.0621 6.5038 3.0841 H 0 0 0 0 0 0 -3.6023 6.5235 3.9378 H 0 0 0 0 0 0 -3.1697 5.1270 2.9554 H 0 0 0 0 0 0 -0.3602 8.8343 -1.9765 H 0 0 0 0 0 0 1.1292 8.7435 -2.9132 H 0 0 0 0 0 0 0.3158 7.2581 -2.4165 H 0 0 0 0 0 0 6.8231 -1.3864 -2.3332 O 0 5 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 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 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 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03971956 > 40.6599 > 4.43775e-05 > 1 $$$$ ZINC03971957 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.0615 1.2722 0.2295 C 0 0 0 0 0 0 1.6151 1.6702 -0.0119 C 0 0 0 0 0 0 0.6407 0.6606 -0.1494 C 0 0 0 0 0 0 -0.7087 0.9987 -0.3528 C 0 0 0 0 0 0 -1.0933 2.3499 -0.4082 C 0 0 0 0 0 0 -0.1305 3.3707 -0.2725 C 0 0 0 0 0 0 1.2366 3.0351 -0.0950 C 0 0 0 0 0 0 2.1985 4.0413 0.0263 N 0 0 0 0 0 0 2.7605 4.4417 -1.0717 C 0 0 0 0 0 0 3.7326 5.4391 -1.0718 N 0 0 0 0 0 0 4.2669 5.7847 -2.2662 C 0 0 0 0 0 0 5.0759 6.7046 -2.3828 O 0 0 0 0 0 0 3.7499 4.9747 -3.3682 C 0 0 0 0 0 0 4.1023 5.0156 -4.6734 C 0 0 0 0 0 0 5.1736 5.7528 -5.3669 C 0 0 0 0 0 0 6.4790 5.8821 -4.8444 C 0 0 0 0 0 0 7.4782 6.5658 -5.5652 C 0 0 0 0 0 0 7.1903 7.1294 -6.8318 C 0 0 0 0 0 0 5.8862 7.0057 -7.3451 C 0 0 0 0 0 0 4.8879 6.3237 -6.6239 C 0 0 0 0 0 0 8.1038 7.7978 -7.6141 O 0 0 0 0 0 0 9.4647 7.8355 -7.1819 C 0 0 0 0 0 0 10.3889 8.4925 -8.2159 C 0 0 0 0 0 0 9.9133 8.8311 -9.3233 O 0 0 0 0 0 0 2.4945 3.9071 -2.7720 S 0 0 0 0 0 0 4.1524 6.0858 0.1339 C 0 0 0 0 0 0 3.4788 7.2488 0.5935 C 0 0 0 0 0 0 3.8881 7.8662 1.7930 C 0 0 0 0 0 0 4.9589 7.3384 2.5353 C 0 0 0 0 0 0 5.6310 6.1899 2.0821 C 0 0 0 0 0 0 5.2363 5.5581 0.8851 C 0 0 0 0 0 0 5.9933 4.3259 0.4194 C 0 0 0 0 0 0 2.3276 7.8553 -0.1907 C 0 0 0 0 0 0 -0.5811 4.8211 -0.3146 C 0 0 0 0 0 0 3.6702 1.5021 -0.6447 H 0 0 0 0 0 0 3.4658 1.8137 1.0855 H 0 0 0 0 0 0 3.1536 0.2061 0.4366 H 0 0 0 0 0 0 0.9229 -0.3806 -0.0946 H 0 0 0 0 0 0 -1.4511 0.2208 -0.4553 H 0 0 0 0 0 0 -2.1348 2.5981 -0.5509 H 0 0 0 0 0 0 3.5713 4.3370 -5.3246 H 0 0 0 0 0 0 6.7334 5.4513 -3.8883 H 0 0 0 0 0 0 8.4620 6.6448 -5.1288 H 0 0 0 0 0 0 5.6628 7.4374 -8.3098 H 0 0 0 0 0 0 3.8993 6.2404 -7.0493 H 0 0 0 0 0 0 9.5459 8.3960 -6.2501 H 0 0 0 0 0 0 9.8359 6.8252 -7.0076 H 0 0 0 0 0 0 3.3866 8.7541 2.1487 H 0 0 0 0 0 0 5.2703 7.8199 3.4505 H 0 0 0 0 0 0 6.4573 5.8003 2.6583 H 0 0 0 0 0 0 6.4567 4.5105 -0.5503 H 0 0 0 0 0 0 6.7844 4.0563 1.1192 H 0 0 0 0 0 0 5.3211 3.4732 0.3304 H 0 0 0 0 0 0 1.5160 7.1368 -0.2989 H 0 0 0 0 0 0 1.9281 8.7389 0.3072 H 0 0 0 0 0 0 2.6640 8.1571 -1.1832 H 0 0 0 0 0 0 -0.2290 5.3020 -1.2269 H 0 0 0 0 0 0 -1.6674 4.9033 -0.2844 H 0 0 0 0 0 0 -0.1819 5.3668 0.5411 H 0 0 0 0 0 0 11.5847 8.6356 -7.8751 O 0 5 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 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 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 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03971957 > 47.7576 > 0.000110617 > 1 $$$$ ZINC03971959 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.9703 -1.4760 0.3486 C 0 0 0 0 0 0 3.4944 -1.1631 0.0980 C 0 0 0 0 0 0 3.4198 -0.2056 -0.9439 O 0 0 0 0 0 0 2.1830 0.2625 -1.3385 C 0 0 0 0 0 0 0.9604 -0.1972 -0.7868 C 0 0 0 0 0 0 -0.2783 0.3113 -1.2265 C 0 0 0 0 0 0 -0.2892 1.2968 -2.2335 C 0 0 0 0 0 0 0.9163 1.7627 -2.7887 C 0 0 0 0 0 0 2.1617 1.2459 -2.3541 C 0 0 0 0 0 0 3.3769 1.6465 -2.8702 O 0 0 0 0 0 0 3.3805 2.5691 -3.9602 C 0 0 0 0 0 0 4.7998 2.8121 -4.4836 C 0 0 0 0 0 0 5.4182 3.8029 -4.0328 O 0 0 0 0 0 0 -1.5123 -0.2414 -0.6395 C 0 0 0 0 0 0 -2.6469 0.3646 -0.2207 C 0 0 0 0 0 0 -2.9199 1.7973 -0.1151 C 0 0 0 0 0 0 -2.1078 2.6831 -0.3802 O 0 0 0 0 0 0 -4.1723 2.0665 0.3341 N 0 0 0 0 0 0 -4.9722 0.9657 0.6548 C 0 0 0 0 0 0 -6.1768 1.1051 1.1153 N 0 0 0 0 0 0 -6.8759 -0.0637 1.4065 C 0 0 0 0 0 0 -7.6454 -0.7019 0.4101 C 0 0 0 0 0 0 -8.3519 -1.8831 0.7072 C 0 0 0 0 0 0 -8.3049 -2.4287 2.0063 C 0 0 0 0 0 0 -7.5499 -1.7840 3.0073 C 0 0 0 0 0 0 -6.8433 -0.6029 2.7099 C 0 0 0 0 0 0 -9.0621 -3.7009 2.3251 C 0 0 0 0 0 0 -4.0326 -0.5413 0.3446 S 0 0 0 0 0 0 -4.6513 3.4190 0.4217 C 0 0 0 0 0 0 -3.9674 4.3757 1.2098 C 0 0 0 0 0 0 -4.4373 5.6997 1.2972 C 0 0 0 0 0 0 -5.5985 6.0874 0.6001 C 0 0 0 0 0 0 -6.2889 5.1418 -0.1837 C 0 0 0 0 0 0 -5.8181 3.8180 -0.2742 C 0 0 0 0 0 0 -6.1004 7.5131 0.6933 C 0 0 0 0 0 0 5.5127 -0.5744 0.6346 H 0 0 0 0 0 0 5.0894 -2.2111 1.1438 H 0 0 0 0 0 0 5.4397 -1.8708 -0.5529 H 0 0 0 0 0 0 3.0415 -0.7705 1.0095 H 0 0 0 0 0 0 2.9683 -2.0756 -0.1859 H 0 0 0 0 0 0 0.9538 -0.9521 -0.0177 H 0 0 0 0 0 0 -1.2212 1.7022 -2.5971 H 0 0 0 0 0 0 0.8615 2.5205 -3.5543 H 0 0 0 0 0 0 2.7805 2.1865 -4.7867 H 0 0 0 0 0 0 2.9576 3.5244 -3.6474 H 0 0 0 0 0 0 -1.5208 -1.3213 -0.6193 H 0 0 0 0 0 0 -7.6945 -0.2882 -0.5868 H 0 0 0 0 0 0 -8.9312 -2.3652 -0.0668 H 0 0 0 0 0 0 -7.5106 -2.1892 4.0079 H 0 0 0 0 0 0 -6.2739 -0.1119 3.4859 H 0 0 0 0 0 0 -9.9562 -3.7870 1.7070 H 0 0 0 0 0 0 -8.4307 -4.5701 2.1402 H 0 0 0 0 0 0 -9.3734 -3.7174 3.3699 H 0 0 0 0 0 0 -3.0685 4.1015 1.7437 H 0 0 0 0 0 0 -3.8955 6.4162 1.8976 H 0 0 0 0 0 0 -7.1810 5.4270 -0.7218 H 0 0 0 0 0 0 -6.3610 3.1101 -0.8833 H 0 0 0 0 0 0 -6.7731 7.6198 1.5444 H 0 0 0 0 0 0 -5.2700 8.2083 0.8204 H 0 0 0 0 0 0 -6.6396 7.7965 -0.2110 H 0 0 0 0 0 0 5.2265 2.0366 -5.3691 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 61 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 28 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 29 1 0 0 0 19 20 2 0 0 0 19 28 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 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 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 M CHG 1 61 -1 M END > ZINC03971959 > 66.1216 > 0.000118913 > 1 $$$$ ZINC03971962 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.7779 1.2830 -2.6263 C 0 0 0 0 0 0 -9.4247 1.5209 -1.9544 C 0 0 0 0 0 0 -9.4288 2.8295 -1.4101 O 0 0 0 0 0 0 -8.3099 3.2818 -0.7411 C 0 0 0 0 0 0 -7.1345 2.5072 -0.5694 C 0 0 0 0 0 0 -6.0154 3.0165 0.1198 C 0 0 0 0 0 0 -6.0812 4.3220 0.6479 C 0 0 0 0 0 0 -7.2408 5.1004 0.4859 C 0 0 0 0 0 0 -8.3634 4.5919 -0.2120 C 0 0 0 0 0 0 -9.5262 5.3078 -0.4089 O 0 0 0 0 0 0 -9.5898 6.6465 0.0846 C 0 0 0 0 0 0 -10.9306 7.3063 -0.2505 C 0 0 0 0 0 0 -11.8515 7.1951 0.5900 O 0 0 0 0 0 0 -4.8144 2.1698 0.2328 C 0 0 0 0 0 0 -3.5182 2.5522 0.2122 C 0 0 0 0 0 0 -2.4224 1.6073 0.3701 C 0 0 0 0 0 0 -2.5929 0.3964 0.5390 O 0 0 0 0 0 0 -1.1988 2.1891 0.3086 N 0 0 0 0 0 0 -1.1765 3.5714 0.0922 C 0 0 0 0 0 0 -0.0648 4.2383 0.0515 N 0 0 0 0 0 0 -0.1700 5.6106 -0.1622 C 0 0 0 0 0 0 -0.2135 6.1285 -1.4746 C 0 0 0 0 0 0 -0.3329 7.5154 -1.6862 C 0 0 0 0 0 0 -0.3962 8.3965 -0.5876 C 0 0 0 0 0 0 -0.3326 7.8832 0.7237 C 0 0 0 0 0 0 -0.2137 6.4962 0.9353 C 0 0 0 0 0 0 -0.5396 9.8869 -0.8155 C 0 0 0 0 0 0 -2.8747 4.1586 -0.0741 S 0 0 0 0 0 0 -0.0023 1.3984 0.4003 C 0 0 0 0 0 0 0.2319 0.5773 1.5295 C 0 0 0 0 0 0 1.4060 -0.1940 1.6234 C 0 0 0 0 0 0 2.3636 -0.1557 0.5907 C 0 0 0 0 0 0 2.1409 0.6602 -0.5361 C 0 0 0 0 0 0 0.9663 1.4302 -0.6319 C 0 0 0 0 0 0 3.6279 -0.9828 0.6941 C 0 0 0 0 0 0 -11.5897 1.3815 -1.9050 H 0 0 0 0 0 0 -10.9497 2.0131 -3.4177 H 0 0 0 0 0 0 -10.8318 0.2872 -3.0648 H 0 0 0 0 0 0 -8.6258 1.4170 -2.6901 H 0 0 0 0 0 0 -9.2699 0.7813 -1.1675 H 0 0 0 0 0 0 -7.0698 1.5095 -0.9727 H 0 0 0 0 0 0 -5.2555 4.7403 1.2014 H 0 0 0 0 0 0 -7.2484 6.0920 0.9103 H 0 0 0 0 0 0 -9.4668 6.6572 1.1682 H 0 0 0 0 0 0 -8.7952 7.2517 -0.3536 H 0 0 0 0 0 0 -5.0247 1.1216 0.4010 H 0 0 0 0 0 0 -0.1649 5.4635 -2.3245 H 0 0 0 0 0 0 -0.3797 7.8981 -2.6953 H 0 0 0 0 0 0 -0.3784 8.5493 1.5730 H 0 0 0 0 0 0 -0.1642 6.1138 1.9445 H 0 0 0 0 0 0 -0.0593 10.1867 -1.7473 H 0 0 0 0 0 0 -1.5944 10.1576 -0.8702 H 0 0 0 0 0 0 -0.0814 10.4520 -0.0035 H 0 0 0 0 0 0 -0.4928 0.5301 2.3298 H 0 0 0 0 0 0 1.5646 -0.8157 2.4924 H 0 0 0 0 0 0 2.8696 0.7012 -1.3326 H 0 0 0 0 0 0 0.8158 2.0491 -1.5047 H 0 0 0 0 0 0 4.4110 -0.4104 1.1917 H 0 0 0 0 0 0 3.4505 -1.8941 1.2658 H 0 0 0 0 0 0 3.9864 -1.2707 -0.2945 H 0 0 0 0 0 0 -10.9972 7.9629 -1.3142 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 61 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 28 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 29 1 0 0 0 19 20 2 0 0 0 19 28 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 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 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 M CHG 1 61 -1 M END > ZINC03971962 > 58.694 > 0.000116107 > 1 $$$$ ZINC03971972 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.9953 -1.3469 0.3431 C 0 0 0 0 0 0 3.5132 -1.0632 0.0942 C 0 0 0 0 0 0 3.4188 -0.1017 -0.9425 O 0 0 0 0 0 0 2.1725 0.3424 -1.3351 C 0 0 0 0 0 0 0.9598 -0.1450 -0.7856 C 0 0 0 0 0 0 -0.2892 0.3398 -1.2231 C 0 0 0 0 0 0 -0.3205 1.3291 -2.2259 C 0 0 0 0 0 0 0.8751 1.8223 -2.7788 C 0 0 0 0 0 0 2.1309 1.3296 -2.3462 C 0 0 0 0 0 0 3.3376 1.7578 -2.8603 O 0 0 0 0 0 0 3.3221 2.6854 -3.9459 C 0 0 0 0 0 0 4.7361 2.9612 -4.4671 C 0 0 0 0 0 0 5.3364 3.9575 -4.0044 O 0 0 0 0 0 0 -1.5115 -0.2406 -0.6386 C 0 0 0 0 0 0 -2.6576 0.3410 -0.2161 C 0 0 0 0 0 0 -2.9583 1.7676 -0.1031 C 0 0 0 0 0 0 -2.1646 2.6707 -0.3648 O 0 0 0 0 0 0 -4.2151 2.0100 0.3492 N 0 0 0 0 0 0 -4.9932 0.8922 0.6644 C 0 0 0 0 0 0 -6.1998 1.0063 1.1266 N 0 0 0 0 0 0 -6.8774 -0.1763 1.4129 C 0 0 0 0 0 0 -7.6358 -0.8240 0.4134 C 0 0 0 0 0 0 -8.3231 -2.0176 0.7072 C 0 0 0 0 0 0 -8.2650 -2.5641 2.0037 C 0 0 0 0 0 0 -7.5243 -1.9120 3.0084 C 0 0 0 0 0 0 -6.8365 -0.7185 2.7153 C 0 0 0 0 0 0 -4.0251 -0.5947 0.3455 S 0 0 0 0 0 0 -4.7197 3.3525 0.4458 C 0 0 0 0 0 0 -4.0537 4.3166 1.2410 C 0 0 0 0 0 0 -4.5497 5.6308 1.3379 C 0 0 0 0 0 0 -5.7185 5.9970 0.6449 C 0 0 0 0 0 0 -6.3901 5.0478 -0.1479 C 0 0 0 0 0 0 -5.8939 3.7337 -0.2485 C 0 0 0 0 0 0 5.4726 -1.7270 -0.5606 H 0 0 0 0 0 0 5.5191 -0.4359 0.6339 H 0 0 0 0 0 0 5.1296 -2.0836 1.1343 H 0 0 0 0 0 0 3.0525 -0.6849 1.0079 H 0 0 0 0 0 0 3.0060 -1.9848 -0.1946 H 0 0 0 0 0 0 0.9688 -0.9033 -0.0198 H 0 0 0 0 0 0 -1.2607 1.7167 -2.5879 H 0 0 0 0 0 0 0.8047 2.5821 -3.5412 H 0 0 0 0 0 0 2.7305 2.2942 -4.7745 H 0 0 0 0 0 0 2.8789 3.6301 -3.6287 H 0 0 0 0 0 0 -1.4985 -1.3205 -0.6241 H 0 0 0 0 0 0 -7.6921 -0.4074 -0.5820 H 0 0 0 0 0 0 -8.8982 -2.5114 -0.0625 H 0 0 0 0 0 0 -8.7940 -3.4787 2.2293 H 0 0 0 0 0 0 -7.4860 -2.3245 4.0060 H 0 0 0 0 0 0 -6.2767 -0.2197 3.4935 H 0 0 0 0 0 0 -3.1490 4.0560 1.7723 H 0 0 0 0 0 0 -4.0267 6.3592 1.9403 H 0 0 0 0 0 0 -6.0958 7.0066 0.7176 H 0 0 0 0 0 0 -7.2857 5.3280 -0.6826 H 0 0 0 0 0 0 -6.4222 3.0199 -0.8638 H 0 0 0 0 0 0 5.1762 2.2046 -5.3623 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 55 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 27 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 28 1 0 0 0 19 20 2 0 0 0 19 27 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03971972 > 69.855 > 4.79833e-05 > 1 $$$$ ZINC03971973 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.7193 5.3032 0.9469 C 0 0 0 0 0 0 -2.2984 4.8699 0.5831 C 0 0 0 0 0 0 -2.3781 3.6258 -0.0911 O 0 0 0 0 0 0 -1.2165 3.0252 -0.5316 C 0 0 0 0 0 0 0.0737 3.5813 -0.3387 C 0 0 0 0 0 0 1.2314 2.9266 -0.8055 C 0 0 0 0 0 0 1.0889 1.6969 -1.4801 C 0 0 0 0 0 0 -0.1844 1.1347 -1.6790 C 0 0 0 0 0 0 -1.3476 1.7889 -1.2049 C 0 0 0 0 0 0 -2.6226 1.2865 -1.3640 O 0 0 0 0 0 0 -2.7778 0.0243 -2.0140 C 0 0 0 0 0 0 -4.2482 -0.3991 -2.0757 C 0 0 0 0 0 0 -4.8888 -0.0997 -3.1086 O 0 0 0 0 0 0 2.5427 3.5455 -0.5417 C 0 0 0 0 0 0 3.7165 2.9336 -0.2690 C 0 0 0 0 0 0 4.9537 3.6735 -0.0674 C 0 0 0 0 0 0 5.0332 4.9007 -0.1735 O 0 0 0 0 0 0 6.0086 2.8806 0.2451 N 0 0 0 0 0 0 5.7539 1.5071 0.3255 C 0 0 0 0 0 0 6.6840 0.6584 0.6367 N 0 0 0 0 0 0 6.3124 -0.6827 0.6911 C 0 0 0 0 0 0 5.8471 -1.2437 1.9002 C 0 0 0 0 0 0 5.4674 -2.5988 1.9530 C 0 0 0 0 0 0 5.5615 -3.4030 0.8009 C 0 0 0 0 0 0 6.0430 -2.8528 -0.4026 C 0 0 0 0 0 0 6.4226 -1.4977 -0.4564 C 0 0 0 0 0 0 4.0107 1.2192 -0.0406 S 0 0 0 0 0 0 7.3208 3.4383 0.4228 C 0 0 0 0 0 0 8.4087 2.9914 -0.3663 C 0 0 0 0 0 0 9.6950 3.5351 -0.1851 C 0 0 0 0 0 0 9.9094 4.5324 0.7844 C 0 0 0 0 0 0 8.8359 4.9860 1.5734 C 0 0 0 0 0 0 7.5494 4.4422 1.3950 C 0 0 0 0 0 0 -4.3329 5.4059 0.0515 H 0 0 0 0 0 0 -4.1960 4.5629 1.5901 H 0 0 0 0 0 0 -3.7194 6.2586 1.4704 H 0 0 0 0 0 0 -1.6999 4.7738 1.4901 H 0 0 0 0 0 0 -1.8376 5.6222 -0.0586 H 0 0 0 0 0 0 0.1962 4.5186 0.1797 H 0 0 0 0 0 0 1.9470 1.1754 -1.8735 H 0 0 0 0 0 0 -0.2466 0.1947 -2.2043 H 0 0 0 0 0 0 -2.3934 0.0732 -3.0335 H 0 0 0 0 0 0 -2.2255 -0.7494 -1.4793 H 0 0 0 0 0 0 2.5494 4.6240 -0.6312 H 0 0 0 0 0 0 5.7744 -0.6351 2.7900 H 0 0 0 0 0 0 5.1023 -3.0209 2.8779 H 0 0 0 0 0 0 5.2667 -4.4418 0.8411 H 0 0 0 0 0 0 6.1201 -3.4703 -1.2856 H 0 0 0 0 0 0 6.7939 -1.0852 -1.3834 H 0 0 0 0 0 0 8.2637 2.2258 -1.1150 H 0 0 0 0 0 0 10.5176 3.1851 -0.7913 H 0 0 0 0 0 0 10.8961 4.9503 0.9219 H 0 0 0 0 0 0 8.9969 5.7542 2.3156 H 0 0 0 0 0 0 6.7354 4.8055 2.0063 H 0 0 0 0 0 0 -4.6941 -1.0675 -1.1159 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 55 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 27 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 28 1 0 0 0 19 20 2 0 0 0 19 27 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03971973 > 62.5912 > 5.07218e-05 > 1 $$$$ ZINC03972058 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.9448 3.5079 0.8797 C 0 0 0 0 0 0 -8.5176 2.9776 0.7329 C 0 0 0 0 0 0 -8.5537 1.5647 0.8629 O 0 0 0 0 0 0 -7.3737 0.8584 0.7416 C 0 0 0 0 0 0 -6.1107 1.4657 0.5289 C 0 0 0 0 0 0 -4.9356 0.6953 0.4121 C 0 0 0 0 0 0 -5.0340 -0.7088 0.5147 C 0 0 0 0 0 0 -6.2807 -1.3244 0.7260 C 0 0 0 0 0 0 -7.4588 -0.5478 0.8427 C 0 0 0 0 0 0 -8.7127 -1.0827 1.0511 O 0 0 0 0 0 0 -8.8467 -2.4939 1.1602 C 0 0 0 0 0 0 -10.2865 -2.9313 1.3889 C 0 0 0 0 0 0 -11.3233 -1.9734 1.4666 C 0 0 0 0 0 0 -12.6557 -2.3781 1.6778 C 0 0 0 0 0 0 -12.9627 -3.7450 1.8130 C 0 0 0 0 0 0 -11.9354 -4.7048 1.7366 C 0 0 0 0 0 0 -10.6012 -4.3038 1.5254 C 0 0 0 0 0 0 -9.3708 -5.5146 1.4377 Cl 0 0 0 0 0 0 -3.6571 1.4077 0.2236 C 0 0 0 0 0 0 -2.4162 1.0377 0.6173 C 0 0 0 0 0 0 -2.1625 -0.1527 1.3607 C 0 0 0 0 0 0 -1.9065 -1.1059 1.9683 N 0 0 0 0 0 0 -1.2736 1.8965 0.2965 C 0 0 0 0 0 0 -1.3921 3.0016 -0.2312 O 0 0 0 0 0 0 -0.0803 1.3902 0.6720 N 0 0 0 0 0 0 1.2102 1.9333 0.4407 C 0 0 0 0 0 0 2.2052 1.6866 1.4105 C 0 0 0 0 0 0 3.5187 2.1523 1.2144 C 0 0 0 0 0 0 3.8485 2.8468 0.0352 C 0 0 0 0 0 0 2.8715 3.0810 -0.9567 C 0 0 0 0 0 0 1.5504 2.6275 -0.7442 C 0 0 0 0 0 0 3.2412 3.7898 -2.2313 C 0 0 0 0 0 0 2.3715 3.9252 -3.1203 O 0 0 0 0 0 0 -10.5954 3.0891 0.1119 H 0 0 0 0 0 0 -10.3597 3.2427 1.8522 H 0 0 0 0 0 0 -9.9695 4.5936 0.7870 H 0 0 0 0 0 0 -7.8828 3.4154 1.5049 H 0 0 0 0 0 0 -8.1195 3.2616 -0.2426 H 0 0 0 0 0 0 -6.0191 2.5384 0.4565 H 0 0 0 0 0 0 -4.1669 -1.3426 0.4101 H 0 0 0 0 0 0 -6.3033 -2.4010 0.7920 H 0 0 0 0 0 0 -8.4883 -2.9692 0.2457 H 0 0 0 0 0 0 -8.2439 -2.8569 1.9942 H 0 0 0 0 0 0 -11.1008 -0.9204 1.3641 H 0 0 0 0 0 0 -13.4402 -1.6371 1.7353 H 0 0 0 0 0 0 -13.9842 -4.0572 1.9749 H 0 0 0 0 0 0 -12.1684 -5.7543 1.8399 H 0 0 0 0 0 0 -3.7501 2.3375 -0.3229 H 0 0 0 0 0 0 -0.0804 0.5364 1.2067 H 0 0 0 0 0 0 1.9706 1.1458 2.3147 H 0 0 0 0 0 0 4.2790 1.9732 1.9591 H 0 0 0 0 0 0 4.8570 3.1994 -0.1307 H 0 0 0 0 0 0 0.8188 2.8108 -1.5191 H 0 0 0 0 0 0 4.4137 4.2073 -2.3649 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972058 > 22.6219 > 0.000100603 > 1 $$$$ ZINC03972059 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.6103 3.4361 -1.1728 C 0 0 0 0 0 0 -2.7715 3.4707 0.3478 C 0 0 0 0 0 0 -3.5148 4.6304 0.6881 O 0 0 0 0 0 0 -3.6800 4.9388 2.0237 C 0 0 0 0 0 0 -3.3321 4.0608 3.0809 C 0 0 0 0 0 0 -3.5235 4.4270 4.4287 C 0 0 0 0 0 0 -4.0757 5.6920 4.7162 C 0 0 0 0 0 0 -4.4263 6.5727 3.6775 C 0 0 0 0 0 0 -4.2342 6.2030 2.3241 C 0 0 0 0 0 0 -4.5566 7.0119 1.2547 O 0 0 0 0 0 0 -5.0487 8.3210 1.5119 C 0 0 0 0 0 0 -5.2999 9.1114 0.2355 C 0 0 0 0 0 0 -4.8417 8.6212 -1.0087 C 0 0 0 0 0 0 -5.0611 9.3544 -2.1910 C 0 0 0 0 0 0 -5.7380 10.5872 -2.1385 C 0 0 0 0 0 0 -6.1927 11.0846 -0.9023 C 0 0 0 0 0 0 -5.9753 10.3540 0.2829 C 0 0 0 0 0 0 -6.5472 11.0058 1.7780 Cl 0 0 0 0 0 0 -3.1516 3.4595 5.4802 C 0 0 0 0 0 0 -2.5525 3.6295 6.6832 C 0 0 0 0 0 0 -2.4076 2.4861 7.5225 C 0 0 0 0 0 0 -2.3557 1.5574 8.2126 N 0 0 0 0 0 0 -2.0132 4.8970 7.1842 C 0 0 0 0 0 0 -1.6947 5.8413 6.4666 O 0 0 0 0 0 0 -1.9181 4.9410 8.5293 N 0 0 0 0 0 0 -1.3943 5.9847 9.3353 C 0 0 0 0 0 0 -1.9859 6.1910 10.5997 C 0 0 0 0 0 0 -1.4781 7.1738 11.4694 C 0 0 0 0 0 0 -0.3596 7.9381 11.0875 C 0 0 0 0 0 0 0.2606 7.7277 9.8368 C 0 0 0 0 0 0 -0.2677 6.7536 8.9598 C 0 0 0 0 0 0 1.4808 8.5207 9.4552 C 0 0 0 0 0 0 2.0534 8.2640 8.3731 O 0 0 0 0 0 0 -2.0433 2.5598 -1.4863 H 0 0 0 0 0 0 -2.0831 4.3226 -1.5261 H 0 0 0 0 0 0 -3.5816 3.4052 -1.6663 H 0 0 0 0 0 0 -3.2940 2.5733 0.6818 H 0 0 0 0 0 0 -1.7882 3.4934 0.8208 H 0 0 0 0 0 0 -2.9084 3.0907 2.8757 H 0 0 0 0 0 0 -4.2319 6.0049 5.7381 H 0 0 0 0 0 0 -4.8363 7.5320 3.9517 H 0 0 0 0 0 0 -5.9856 8.2493 2.0662 H 0 0 0 0 0 0 -4.3332 8.8788 2.1185 H 0 0 0 0 0 0 -4.3159 7.6780 -1.0603 H 0 0 0 0 0 0 -4.7057 8.9696 -3.1362 H 0 0 0 0 0 0 -5.9052 11.1525 -3.0438 H 0 0 0 0 0 0 -6.7087 12.0323 -0.8584 H 0 0 0 0 0 0 -3.4528 2.4474 5.2519 H 0 0 0 0 0 0 -2.2971 4.1671 9.0494 H 0 0 0 0 0 0 -2.8364 5.6048 10.9122 H 0 0 0 0 0 0 -1.9346 7.3402 12.4331 H 0 0 0 0 0 0 0.0464 8.6875 11.7528 H 0 0 0 0 0 0 0.2246 6.6029 8.0088 H 0 0 0 0 0 0 1.8921 9.4013 10.2442 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972059 > 29.7903 > 6.1291e-05 > 1 $$$$ ZINC03972111 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.8475 2.1203 -1.2744 C 0 0 0 0 0 0 7.4880 0.8060 -0.8259 C 0 0 0 0 0 0 6.7279 0.2928 0.2572 O 0 0 0 0 0 0 7.0520 -0.9494 0.7621 C 0 0 0 0 0 0 8.2094 -1.6777 0.3879 C 0 0 0 0 0 0 8.4758 -2.9459 0.9457 C 0 0 0 0 0 0 7.6006 -3.4730 1.9209 C 0 0 0 0 0 0 6.4517 -2.7576 2.3015 C 0 0 0 0 0 0 6.1645 -1.5123 1.7086 C 0 0 0 0 0 0 5.0413 -0.8272 2.0950 O 0 0 0 0 0 0 3.9397 -0.8627 1.3078 C 0 0 0 0 0 0 3.8427 -1.5488 0.2863 O 0 0 0 0 0 0 2.8367 0.0052 1.8161 C 0 0 0 0 0 0 1.6066 0.0371 1.1191 C 0 0 0 0 0 0 0.5450 0.8451 1.5717 C 0 0 0 0 0 0 0.7024 1.6320 2.7277 C 0 0 0 0 0 0 1.9219 1.6109 3.4299 C 0 0 0 0 0 0 2.9840 0.8028 2.9778 C 0 0 0 0 0 0 9.6741 -3.6891 0.5109 C 0 0 0 0 0 0 9.6935 -4.9170 0.1172 N 0 0 0 0 0 0 8.5208 -5.5869 -0.0250 N 0 0 0 0 0 0 8.3953 -6.8808 -0.3510 C 0 0 0 0 0 0 9.3507 -7.6215 -0.5745 O 0 0 0 0 0 0 6.9697 -7.4253 -0.4464 C 0 0 0 0 0 0 5.6927 -6.3318 0.2757 S 0 0 0 0 0 0 4.2513 -7.2583 -0.1233 C 0 0 0 0 0 0 4.2700 -8.4512 -0.7286 N 0 0 0 0 0 0 2.9693 -8.9130 -0.8984 C 0 0 0 0 0 0 2.5798 -10.1303 -1.4967 C 0 0 0 0 0 0 1.2219 -10.4884 -1.6113 C 0 0 0 0 0 0 0.2222 -9.6250 -1.1241 C 0 0 0 0 0 0 0.5792 -8.4036 -0.5220 C 0 0 0 0 0 0 1.9386 -8.0563 -0.4126 C 0 0 0 0 0 0 2.6588 -6.6104 0.2863 S 0 0 0 0 0 0 7.3948 2.5579 -2.1093 H 0 0 0 0 0 0 5.8174 1.9615 -1.5945 H 0 0 0 0 0 0 6.8366 2.8467 -0.4615 H 0 0 0 0 0 0 8.5186 0.9857 -0.5167 H 0 0 0 0 0 0 7.4957 0.0996 -1.6578 H 0 0 0 0 0 0 8.9020 -1.2837 -0.3401 H 0 0 0 0 0 0 7.8063 -4.4305 2.3797 H 0 0 0 0 0 0 5.7810 -3.1705 3.0408 H 0 0 0 0 0 0 1.4726 -0.5620 0.2287 H 0 0 0 0 0 0 -0.3899 0.8608 1.0301 H 0 0 0 0 0 0 -0.1114 2.2524 3.0746 H 0 0 0 0 0 0 2.0440 2.2164 4.3164 H 0 0 0 0 0 0 3.9105 0.8079 3.5339 H 0 0 0 0 0 0 10.6194 -3.1452 0.5141 H 0 0 0 0 0 0 7.6755 -5.0594 0.1489 H 0 0 0 0 0 0 6.7461 -7.5961 -1.4997 H 0 0 0 0 0 0 6.9350 -8.3950 0.0509 H 0 0 0 0 0 0 3.3465 -10.7917 -1.8701 H 0 0 0 0 0 0 0.9479 -11.4266 -2.0739 H 0 0 0 0 0 0 -0.8202 -9.9020 -1.2136 H 0 0 0 0 0 0 -0.1798 -7.7334 -0.1451 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 34 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC03972111 > 12.3461 > 0.000105783 > 1 $$$$ ZINC03972254 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.6037 15.2057 -3.8394 C 0 0 0 0 0 0 -6.4949 14.5860 -4.2734 C 0 0 0 0 0 0 -5.8742 13.3707 -3.6197 C 0 0 0 0 0 0 -5.8312 12.2927 -4.5416 O 0 0 0 0 0 0 -5.2148 11.1249 -4.1479 C 0 0 0 0 0 0 -5.0621 10.1225 -5.1250 C 0 0 0 0 0 0 -4.4388 8.8991 -4.8128 C 0 0 0 0 0 0 -3.9552 8.6515 -3.5124 C 0 0 0 0 0 0 -4.1190 9.6480 -2.5268 C 0 0 0 0 0 0 -4.7370 10.8746 -2.8382 C 0 0 0 0 0 0 -3.3211 7.3516 -3.2299 C 0 0 0 0 0 0 -2.2037 7.0487 -2.5301 C 0 0 0 0 0 0 -1.2213 7.9693 -1.9595 C 0 0 0 0 0 0 -1.2562 9.1964 -2.0536 O 0 0 0 0 0 0 -0.2384 7.3274 -1.2939 N 0 0 0 0 0 0 -0.3000 5.9377 -1.2275 C 0 0 0 0 0 0 0.5414 5.2461 -0.5245 N 0 0 0 0 0 0 0.4049 3.8616 -0.5714 C 0 0 0 0 0 0 1.0875 3.1181 -1.5581 C 0 0 0 0 0 0 0.9585 1.7168 -1.6051 C 0 0 0 0 0 0 0.1546 1.0505 -0.6600 C 0 0 0 0 0 0 -0.5149 1.7867 0.3368 C 0 0 0 0 0 0 -0.3862 3.1885 0.3845 C 0 0 0 0 0 0 -1.6947 5.3955 -2.2351 S 0 0 0 0 0 0 0.9792 8.0251 -0.8392 C 0 0 0 0 0 0 2.0316 8.1116 -1.9334 C 0 0 0 0 0 0 3.0424 7.1306 -2.0130 C 0 0 0 0 0 0 3.9939 7.1761 -3.0509 C 0 0 0 0 0 0 3.9495 8.1990 -4.0229 C 0 0 0 0 0 0 2.9392 9.1819 -3.9343 C 0 0 0 0 0 0 1.9846 9.1404 -2.8978 C 0 0 0 0 0 0 4.9601 8.2360 -5.1386 C 0 0 0 0 0 0 4.8930 9.1590 -5.9815 O 0 0 0 0 0 0 -7.9942 16.0704 -4.3556 H 0 0 0 0 0 0 -8.1367 14.8584 -2.9662 H 0 0 0 0 0 0 -5.9858 14.9564 -5.1516 H 0 0 0 0 0 0 -6.4556 13.0929 -2.7390 H 0 0 0 0 0 0 -4.8663 13.6347 -3.2955 H 0 0 0 0 0 0 -5.4192 10.2999 -6.1285 H 0 0 0 0 0 0 -4.3239 8.1521 -5.5845 H 0 0 0 0 0 0 -3.7645 9.4807 -1.5208 H 0 0 0 0 0 0 -4.8276 11.6062 -2.0509 H 0 0 0 0 0 0 -3.8947 6.5097 -3.5883 H 0 0 0 0 0 0 1.7138 3.6225 -2.2819 H 0 0 0 0 0 0 1.4826 1.1559 -2.3653 H 0 0 0 0 0 0 0.0595 -0.0250 -0.6957 H 0 0 0 0 0 0 -1.1233 1.2762 1.0686 H 0 0 0 0 0 0 -0.8950 3.7465 1.1570 H 0 0 0 0 0 0 0.7353 9.0391 -0.5178 H 0 0 0 0 0 0 1.4113 7.5609 0.0483 H 0 0 0 0 0 0 3.0905 6.3313 -1.2884 H 0 0 0 0 0 0 4.7673 6.4242 -3.1193 H 0 0 0 0 0 0 2.9050 9.9641 -4.6795 H 0 0 0 0 0 0 1.2132 9.8957 -2.8582 H 0 0 0 0 0 0 5.8316 7.3385 -5.1894 O 0 5 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 24 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 25 1 0 0 0 16 17 2 0 0 0 16 24 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 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972254 > 18.3231 > 5.82451e-05 > 1 $$$$ ZINC03972255 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.6918 -5.4159 -2.3841 C 0 0 0 0 0 0 9.0086 -4.8607 -1.3708 C 0 0 0 0 0 0 7.6198 -4.2719 -1.4893 C 0 0 0 0 0 0 6.7299 -4.9469 -0.6136 O 0 0 0 0 0 0 5.4113 -4.5476 -0.5895 C 0 0 0 0 0 0 4.5426 -5.2654 0.2549 C 0 0 0 0 0 0 3.1785 -4.9276 0.3429 C 0 0 0 0 0 0 2.6530 -3.8599 -0.4122 C 0 0 0 0 0 0 3.5207 -3.1377 -1.2600 C 0 0 0 0 0 0 4.8848 -3.4760 -1.3516 C 0 0 0 0 0 0 1.2252 -3.5296 -0.2675 C 0 0 0 0 0 0 0.6458 -2.3091 -0.2875 C 0 0 0 0 0 0 -0.7945 -2.1286 -0.1839 C 0 0 0 0 0 0 -1.6001 -3.0556 -0.0738 O 0 0 0 0 0 0 -1.1612 -0.8310 -0.2015 N 0 0 0 0 0 0 -0.1497 0.1266 -0.2496 C 0 0 0 0 0 0 -0.4035 1.3966 -0.1947 N 0 0 0 0 0 0 0.6878 2.2555 -0.2904 C 0 0 0 0 0 0 1.3599 2.6907 0.8722 C 0 0 0 0 0 0 2.4599 3.5644 0.7693 C 0 0 0 0 0 0 2.8865 4.0155 -0.4950 C 0 0 0 0 0 0 2.2080 3.5970 -1.6560 C 0 0 0 0 0 0 1.1085 2.7233 -1.5539 C 0 0 0 0 0 0 1.4312 -0.7377 -0.3738 S 0 0 0 0 0 0 -2.5681 -0.4257 -0.3768 C 0 0 0 0 0 0 -2.9874 -0.4450 -1.8380 C 0 0 0 0 0 0 -2.8388 0.7168 -2.6243 C 0 0 0 0 0 0 -3.1781 0.6950 -3.9915 C 0 0 0 0 0 0 -3.6684 -0.4849 -4.5920 C 0 0 0 0 0 0 -3.8217 -1.6427 -3.7978 C 0 0 0 0 0 0 -3.4834 -1.6259 -2.4295 C 0 0 0 0 0 0 -4.0152 -0.5084 -6.0571 C 0 0 0 0 0 0 -4.4499 -1.5710 -6.5558 O 0 0 0 0 0 0 9.2725 -5.4765 -3.3782 H 0 0 0 0 0 0 10.6817 -5.8203 -2.2318 H 0 0 0 0 0 0 9.4546 -4.8182 -0.3877 H 0 0 0 0 0 0 7.2738 -4.3554 -2.5212 H 0 0 0 0 0 0 7.6757 -3.2133 -1.2316 H 0 0 0 0 0 0 4.9292 -6.0861 0.8408 H 0 0 0 0 0 0 2.5346 -5.4931 1.0006 H 0 0 0 0 0 0 3.1444 -2.3306 -1.8701 H 0 0 0 0 0 0 5.5027 -2.8967 -2.0198 H 0 0 0 0 0 0 0.5720 -4.3897 -0.1959 H 0 0 0 0 0 0 1.0327 2.3550 1.8455 H 0 0 0 0 0 0 2.9728 3.8920 1.6614 H 0 0 0 0 0 0 3.7279 4.6882 -0.5748 H 0 0 0 0 0 0 2.5250 3.9482 -2.6272 H 0 0 0 0 0 0 0.5871 2.4125 -2.4493 H 0 0 0 0 0 0 -3.2209 -1.1012 0.1786 H 0 0 0 0 0 0 -2.7753 0.5572 0.0482 H 0 0 0 0 0 0 -2.4555 1.6284 -2.1903 H 0 0 0 0 0 0 -3.0617 1.5808 -4.5998 H 0 0 0 0 0 0 -4.1959 -2.5459 -4.2588 H 0 0 0 0 0 0 -3.5948 -2.5278 -1.8455 H 0 0 0 0 0 0 -3.8513 0.5348 -6.7297 O 0 5 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 24 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 25 1 0 0 0 16 17 2 0 0 0 16 24 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 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972255 > 12.9469 > 4.24661e-05 > 1 $$$$ ZINC03972256 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.3296 -2.1116 0.3220 C 0 0 0 0 0 0 -2.3784 -1.2035 0.5910 C 0 0 0 0 0 0 -0.8906 -1.4766 0.5552 C 0 0 0 0 0 0 -0.2597 -0.6088 -0.3722 O 0 0 0 0 0 0 1.1086 -0.6884 -0.5178 C 0 0 0 0 0 0 1.9341 -1.6065 0.1775 C 0 0 0 0 0 0 3.3267 -1.6155 -0.0340 C 0 0 0 0 0 0 3.9247 -0.7101 -0.9332 C 0 0 0 0 0 0 3.1015 0.1982 -1.6330 C 0 0 0 0 0 0 1.7095 0.2074 -1.4236 C 0 0 0 0 0 0 5.3829 -0.7640 -1.1332 C 0 0 0 0 0 0 6.2848 0.2413 -1.1938 C 0 0 0 0 0 0 6.0536 1.6605 -0.9411 C 0 0 0 0 0 0 5.0162 2.1595 -0.5059 O 0 0 0 0 0 0 7.1341 2.4083 -1.2382 N 0 0 0 0 0 0 8.3538 1.7294 -1.3157 C 0 0 0 0 0 0 9.5472 2.2243 -1.1590 N 0 0 0 0 0 0 9.7744 3.5196 -0.6828 C 0 0 0 0 0 0 10.5933 4.3856 -1.4368 C 0 0 0 0 0 0 10.8523 5.6947 -0.9870 C 0 0 0 0 0 0 10.3065 6.1429 0.2308 C 0 0 0 0 0 0 9.5088 5.2771 1.0026 C 0 0 0 0 0 0 9.2502 3.9679 0.5531 C 0 0 0 0 0 0 7.9771 -0.0044 -1.5942 S 0 0 0 0 0 0 6.9716 3.7471 -1.8451 C 0 0 0 0 0 0 5.9877 3.7800 -3.0072 C 0 0 0 0 0 0 6.3580 3.2094 -4.2432 C 0 0 0 0 0 0 5.4543 3.2117 -5.3233 C 0 0 0 0 0 0 4.1702 3.7810 -5.1847 C 0 0 0 0 0 0 3.8043 4.3486 -3.9440 C 0 0 0 0 0 0 4.7059 4.3503 -2.8601 C 0 0 0 0 0 0 3.2080 3.7808 -6.3428 C 0 0 0 0 0 0 2.0815 4.3044 -6.1905 O 0 0 0 0 0 0 -4.3761 -1.8473 0.3629 H 0 0 0 0 0 0 -3.0776 -3.1272 0.0536 H 0 0 0 0 0 0 -2.6629 -0.1941 0.8513 H 0 0 0 0 0 0 -0.7165 -2.5180 0.2792 H 0 0 0 0 0 0 -0.4904 -1.3151 1.5572 H 0 0 0 0 0 0 1.5248 -2.3155 0.8792 H 0 0 0 0 0 0 3.9395 -2.3219 0.5056 H 0 0 0 0 0 0 3.5277 0.8989 -2.3386 H 0 0 0 0 0 0 1.0987 0.9139 -1.9676 H 0 0 0 0 0 0 5.7532 -1.7538 -1.3538 H 0 0 0 0 0 0 11.0156 4.0504 -2.3733 H 0 0 0 0 0 0 11.4684 6.3549 -1.5797 H 0 0 0 0 0 0 10.5022 7.1486 0.5736 H 0 0 0 0 0 0 9.0936 5.6164 1.9402 H 0 0 0 0 0 0 8.6403 3.3146 1.1602 H 0 0 0 0 0 0 6.6469 4.4434 -1.0708 H 0 0 0 0 0 0 7.8996 4.1504 -2.2451 H 0 0 0 0 0 0 7.3340 2.7680 -4.3744 H 0 0 0 0 0 0 5.7323 2.7777 -6.2734 H 0 0 0 0 0 0 2.8182 4.7782 -3.8372 H 0 0 0 0 0 0 4.3982 4.7738 -1.9157 H 0 0 0 0 0 0 3.5687 3.2572 -7.4216 O 0 5 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 24 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 25 1 0 0 0 16 17 2 0 0 0 16 24 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 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972256 > 26.7247 > 0.000103272 > 1 $$$$ ZINC03972258 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2529 1.3892 -1.9436 C 0 0 0 0 0 0 -0.9670 1.2585 -1.5816 C 0 0 0 0 0 0 -0.4688 1.2692 -0.1529 C 0 0 0 0 0 0 0.1944 0.0487 0.1389 O 0 0 0 0 0 0 0.7462 -0.1095 1.3917 C 0 0 0 0 0 0 0.6700 0.8532 2.4279 C 0 0 0 0 0 0 1.2664 0.6019 3.6787 C 0 0 0 0 0 0 1.9487 -0.6064 3.9252 C 0 0 0 0 0 0 2.0260 -1.5643 2.8911 C 0 0 0 0 0 0 1.4274 -1.3164 1.6409 C 0 0 0 0 0 0 2.5753 -0.7992 5.2436 C 0 0 0 0 0 0 3.7298 -1.4359 5.5369 C 0 0 0 0 0 0 4.2189 -1.5690 6.9003 C 0 0 0 0 0 0 3.5986 -1.2080 7.9012 O 0 0 0 0 0 0 5.4458 -2.1266 6.9531 N 0 0 0 0 0 0 5.8778 -2.7779 5.7918 C 0 0 0 0 0 0 6.7683 -3.7221 5.6953 N 0 0 0 0 0 0 7.2970 -4.3818 6.8092 C 0 0 0 0 0 0 8.6966 -4.4175 6.9782 C 0 0 0 0 0 0 9.2651 -5.0792 8.0837 C 0 0 0 0 0 0 8.4370 -5.7258 9.0208 C 0 0 0 0 0 0 7.0402 -5.7177 8.8457 C 0 0 0 0 0 0 6.4717 -5.0562 7.7403 C 0 0 0 0 0 0 4.9107 -2.1227 4.4277 S 0 0 0 0 0 0 6.4101 -1.7607 8.0150 C 0 0 0 0 0 0 6.4742 -0.2734 8.3388 C 0 0 0 0 0 0 6.9349 0.6336 7.3605 C 0 0 0 0 0 0 7.0030 2.0110 7.6474 C 0 0 0 0 0 0 6.6146 2.5018 8.9126 C 0 0 0 0 0 0 6.1536 1.5892 9.8872 C 0 0 0 0 0 0 6.0834 0.2095 9.6052 C 0 0 0 0 0 0 6.6917 3.9748 9.2158 C 0 0 0 0 0 0 6.3521 4.3750 10.3522 O 0 0 0 0 0 0 -2.5417 1.3719 -2.9843 H 0 0 0 0 0 0 -3.0342 1.5134 -1.2077 H 0 0 0 0 0 0 -0.2094 1.1334 -2.3417 H 0 0 0 0 0 0 0.2159 2.1108 -0.0369 H 0 0 0 0 0 0 -1.3102 1.4159 0.5265 H 0 0 0 0 0 0 0.1641 1.7964 2.2923 H 0 0 0 0 0 0 1.2068 1.3535 4.4536 H 0 0 0 0 0 0 2.5261 -2.5069 3.0497 H 0 0 0 0 0 0 1.4903 -2.0609 0.8612 H 0 0 0 0 0 0 2.0011 -0.4074 6.0736 H 0 0 0 0 0 0 9.3398 -3.9230 6.2643 H 0 0 0 0 0 0 10.3375 -5.0874 8.2125 H 0 0 0 0 0 0 8.8733 -6.2301 9.8708 H 0 0 0 0 0 0 6.4031 -6.2186 9.5599 H 0 0 0 0 0 0 5.3984 -5.0640 7.6172 H 0 0 0 0 0 0 6.1604 -2.3212 8.9165 H 0 0 0 0 0 0 7.4333 -2.0303 7.7593 H 0 0 0 0 0 0 7.2422 0.2834 6.3872 H 0 0 0 0 0 0 7.3557 2.7106 6.9029 H 0 0 0 0 0 0 5.8519 1.9672 10.8537 H 0 0 0 0 0 0 5.7181 -0.4666 10.3632 H 0 0 0 0 0 0 7.0960 4.7514 8.3206 O 0 5 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 24 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 25 1 0 0 0 16 17 2 0 0 0 16 24 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 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972258 > 21.5474 > 0.000144784 > 1 $$$$ ZINC03972271 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.7369 0.9019 -6.0148 C 0 0 0 0 0 0 5.7206 1.9491 -5.0523 O 0 0 0 0 0 0 6.9272 2.4662 -4.6268 C 0 0 0 0 0 0 8.1575 2.2256 -5.2873 C 0 0 0 0 0 0 9.3601 2.8182 -4.8276 C 0 0 0 0 0 0 9.3104 3.6732 -3.7070 C 0 0 0 0 0 0 8.0951 3.9130 -3.0423 C 0 0 0 0 0 0 6.9094 3.2945 -3.4798 C 0 0 0 0 0 0 5.6515 3.5392 -2.7562 C 0 0 0 0 0 0 4.8930 2.6130 -2.1297 C 0 0 0 0 0 0 5.2480 1.2146 -1.9085 C 0 0 0 0 0 0 6.3824 0.7471 -2.0263 O 0 0 0 0 0 0 4.1991 0.4774 -1.4879 N 0 0 0 0 0 0 3.0264 1.1584 -1.1650 C 0 0 0 0 0 0 1.9784 0.5479 -0.7074 N 0 0 0 0 0 0 0.8648 1.3377 -0.4329 C 0 0 0 0 0 0 -0.0739 1.6230 -1.4482 C 0 0 0 0 0 0 -1.2028 2.4166 -1.1674 C 0 0 0 0 0 0 -1.4049 2.9205 0.1320 C 0 0 0 0 0 0 -0.4801 2.6245 1.1521 C 0 0 0 0 0 0 0.6492 1.8309 0.8718 C 0 0 0 0 0 0 3.2982 2.9204 -1.4745 S 0 0 0 0 0 0 4.2342 -1.0002 -1.5132 C 0 0 0 0 0 0 4.4370 -1.5582 -2.9143 C 0 0 0 0 0 0 3.3769 -1.5088 -3.8432 C 0 0 0 0 0 0 3.5751 -1.9493 -5.1667 C 0 0 0 0 0 0 4.8342 -2.4363 -5.5807 C 0 0 0 0 0 0 5.8816 -2.5144 -4.6368 C 0 0 0 0 0 0 5.6870 -2.0774 -3.3115 C 0 0 0 0 0 0 5.0680 -2.8252 -7.0157 C 0 0 0 0 0 0 6.2119 -3.2000 -7.3580 O 0 0 0 0 0 0 10.9929 4.5689 -3.0323 Br 0 0 0 0 0 0 10.5896 2.6225 -5.4225 O 0 0 0 0 0 0 10.6985 1.6118 -6.4153 C 0 0 0 0 0 0 4.7287 0.5072 -6.1363 H 0 0 0 0 0 0 6.0652 1.2596 -6.9910 H 0 0 0 0 0 0 6.3786 0.0782 -5.7007 H 0 0 0 0 0 0 8.1726 1.5882 -6.1558 H 0 0 0 0 0 0 8.0843 4.5584 -2.1778 H 0 0 0 0 0 0 5.2536 4.5372 -2.8564 H 0 0 0 0 0 0 0.0703 1.2333 -2.4463 H 0 0 0 0 0 0 -1.9148 2.6337 -1.9502 H 0 0 0 0 0 0 -2.2727 3.5270 0.3471 H 0 0 0 0 0 0 -0.6383 3.0020 2.1516 H 0 0 0 0 0 0 1.3506 1.6012 1.6609 H 0 0 0 0 0 0 5.0586 -1.3306 -0.8796 H 0 0 0 0 0 0 3.3492 -1.4746 -1.0893 H 0 0 0 0 0 0 2.4139 -1.1154 -3.5543 H 0 0 0 0 0 0 2.7733 -1.8933 -5.8894 H 0 0 0 0 0 0 6.8460 -2.8846 -4.9544 H 0 0 0 0 0 0 6.5146 -2.1063 -2.6184 H 0 0 0 0 0 0 10.3604 0.6436 -6.0423 H 0 0 0 0 0 0 10.1329 1.8709 -7.3113 H 0 0 0 0 0 0 11.7432 1.5048 -6.7066 H 0 0 0 0 0 0 4.1191 -2.7274 -7.8258 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 22 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 23 1 0 0 0 14 15 2 0 0 0 14 22 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 45 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 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972271 > 17.3366 > 0.000150438 > 1 $$$$ ZINC03972274 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0966 0.9311 1.0540 C 0 0 0 0 0 0 -0.2326 -0.4138 0.6204 O 0 0 0 0 0 0 -1.3454 -0.7691 -0.1156 C 0 0 0 0 0 0 -2.4221 0.1168 -0.3766 C 0 0 0 0 0 0 -3.5489 -0.3023 -1.1260 C 0 0 0 0 0 0 -3.5825 -1.6228 -1.6151 C 0 0 0 0 0 0 -2.5189 -2.5054 -1.3637 C 0 0 0 0 0 0 -1.3963 -2.0930 -0.6143 C 0 0 0 0 0 0 -0.2795 -3.0124 -0.3157 C 0 0 0 0 0 0 -0.3225 -4.3425 -0.0801 C 0 0 0 0 0 0 0.8788 -5.1272 0.1662 C 0 0 0 0 0 0 2.0187 -4.6580 0.1829 O 0 0 0 0 0 0 0.6145 -6.4286 0.4023 N 0 0 0 0 0 0 -0.7220 -6.8226 0.4315 C 0 0 0 0 0 0 -1.0745 -8.0391 0.7074 N 0 0 0 0 0 0 -2.4385 -8.3157 0.6714 C 0 0 0 0 0 0 -3.2161 -8.2228 1.8458 C 0 0 0 0 0 0 -4.5952 -8.5063 1.8066 C 0 0 0 0 0 0 -5.2014 -8.8940 0.5959 C 0 0 0 0 0 0 -4.4258 -9.0048 -0.5744 C 0 0 0 0 0 0 -3.0470 -8.7217 -0.5359 C 0 0 0 0 0 0 -1.7379 -5.3779 0.0525 S 0 0 0 0 0 0 1.6856 -7.4417 0.4381 C 0 0 0 0 0 0 2.1308 -7.8568 -0.9549 C 0 0 0 0 0 0 1.4653 -8.9095 -1.6174 C 0 0 0 0 0 0 1.8466 -9.2781 -2.9227 C 0 0 0 0 0 0 2.8942 -8.6010 -3.5841 C 0 0 0 0 0 0 3.5583 -7.5498 -2.9143 C 0 0 0 0 0 0 3.1805 -7.1776 -1.6083 C 0 0 0 0 0 0 3.2927 -8.9913 -4.9829 C 0 0 0 0 0 0 4.2279 -8.3711 -5.5376 O 0 0 0 0 0 0 -5.1690 -2.2671 -2.6886 Br 0 0 0 0 0 0 -4.6311 0.5047 -1.4117 O 0 0 0 0 0 0 -4.6047 1.8558 -0.9783 C 0 0 0 0 0 0 0.8567 1.0458 1.5697 H 0 0 0 0 0 0 -0.1005 1.6249 0.2122 H 0 0 0 0 0 0 -0.8850 1.2050 1.7561 H 0 0 0 0 0 0 -2.3871 1.1220 0.0061 H 0 0 0 0 0 0 -2.5724 -3.4998 -1.7779 H 0 0 0 0 0 0 0.6976 -2.5470 -0.3421 H 0 0 0 0 0 0 -2.7559 -7.9331 2.7793 H 0 0 0 0 0 0 -5.1868 -8.4301 2.7069 H 0 0 0 0 0 0 -6.2587 -9.1137 0.5650 H 0 0 0 0 0 0 -4.8846 -9.3109 -1.5033 H 0 0 0 0 0 0 -2.4565 -8.8164 -1.4372 H 0 0 0 0 0 0 2.5493 -7.0419 0.9722 H 0 0 0 0 0 0 1.4075 -8.3298 1.0069 H 0 0 0 0 0 0 0.6565 -9.4378 -1.1346 H 0 0 0 0 0 0 1.3391 -10.0825 -3.4361 H 0 0 0 0 0 0 4.3584 -7.0303 -3.4224 H 0 0 0 0 0 0 3.6938 -6.3616 -1.1211 H 0 0 0 0 0 0 -5.5162 2.3551 -1.3068 H 0 0 0 0 0 0 -4.5656 1.9248 0.1096 H 0 0 0 0 0 0 -3.7603 2.3966 -1.4078 H 0 0 0 0 0 0 2.6727 -9.9216 -5.5465 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 22 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 23 1 0 0 0 14 15 2 0 0 0 14 22 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 45 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 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03972274 > 20.0579 > 6.15567e-05 > 1 $$$$ ZINC03972335 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.3610 2.0828 0.5345 C 0 0 0 0 0 0 0.6527 1.6829 -0.9014 C 0 0 0 0 0 0 0.5507 0.3263 -1.2754 C 0 0 0 0 0 0 0.8070 -0.0681 -2.6020 C 0 0 0 0 0 0 1.1595 0.8945 -3.5655 C 0 0 0 0 0 0 1.2647 2.2492 -3.1992 C 0 0 0 0 0 0 1.0295 2.6508 -1.8659 C 0 0 0 0 0 0 1.1487 3.9981 -1.5264 N 0 0 0 0 0 0 2.3283 4.4019 -1.1706 C 0 0 0 0 0 0 2.5647 5.7288 -0.8129 N 0 0 0 0 0 0 3.8245 6.0531 -0.4434 C 0 0 0 0 0 0 4.1558 7.1888 -0.0925 O 0 0 0 0 0 0 4.7433 4.9258 -0.5061 C 0 0 0 0 0 0 6.0433 5.0320 -0.1527 C 0 0 0 0 0 0 7.0900 3.9954 -0.1990 C 0 0 0 0 0 0 7.1289 2.9915 -1.1880 C 0 0 0 0 0 0 8.1335 2.0080 -1.1683 C 0 0 0 0 0 0 9.1237 2.0032 -0.1557 C 0 0 0 0 0 0 9.0966 3.0080 0.8388 C 0 0 0 0 0 0 8.0781 3.9943 0.8064 C 0 0 0 0 0 0 10.0824 2.9650 1.8033 O 0 0 0 0 0 0 10.0971 3.9608 2.8118 C 0 0 0 0 0 0 10.1311 1.0636 -0.0800 O 0 0 0 0 0 0 10.1644 0.0252 -1.0601 C 0 0 0 0 0 0 11.3247 -0.9434 -0.8137 C 0 0 0 0 0 0 12.3923 -0.7286 -1.4310 O 0 0 0 0 0 0 3.8768 3.4876 -1.0251 S 0 0 0 0 0 0 1.5331 6.7173 -0.8237 C 0 0 0 0 0 0 0.9094 7.0681 0.3953 C 0 0 0 0 0 0 -0.1209 8.0261 0.4178 C 0 0 0 0 0 0 -0.5358 8.6395 -0.7782 C 0 0 0 0 0 0 0.0816 8.2978 -1.9962 C 0 0 0 0 0 0 1.1175 7.3404 -2.0299 C 0 0 0 0 0 0 1.7695 7.0029 -3.3599 C 0 0 0 0 0 0 1.2811 2.3778 1.0387 H 0 0 0 0 0 0 -0.3337 2.9229 0.5626 H 0 0 0 0 0 0 -0.0852 1.2609 1.0945 H 0 0 0 0 0 0 0.2754 -0.4211 -0.5456 H 0 0 0 0 0 0 0.7296 -1.1091 -2.8806 H 0 0 0 0 0 0 1.3506 0.5939 -4.5852 H 0 0 0 0 0 0 1.5332 2.9809 -3.9471 H 0 0 0 0 0 0 6.3971 6.0052 0.1622 H 0 0 0 0 0 0 6.4059 2.9696 -1.9878 H 0 0 0 0 0 0 8.1270 1.2621 -1.9475 H 0 0 0 0 0 0 8.0345 4.7639 1.5601 H 0 0 0 0 0 0 10.2210 4.9572 2.3861 H 0 0 0 0 0 0 9.1882 3.9309 3.4139 H 0 0 0 0 0 0 10.9401 3.7799 3.4784 H 0 0 0 0 0 0 9.2364 -0.5473 -1.0392 H 0 0 0 0 0 0 10.2798 0.4495 -2.0582 H 0 0 0 0 0 0 1.2215 6.6035 1.3194 H 0 0 0 0 0 0 -0.5917 8.2902 1.3533 H 0 0 0 0 0 0 -1.3268 9.3749 -0.7618 H 0 0 0 0 0 0 -0.2453 8.7786 -2.9066 H 0 0 0 0 0 0 1.4979 5.9940 -3.6708 H 0 0 0 0 0 0 1.4530 7.6921 -4.1429 H 0 0 0 0 0 0 2.8553 7.0656 -3.2838 H 0 0 0 0 0 0 11.1089 -1.9179 -0.0583 O 0 5 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 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 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 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 23 1 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 46 1 0 0 0 22 47 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 25 26 2 0 0 0 25 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03972335 > 57.5706 > 6.93604e-05 > 1 $$$$ ZINC03972338 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 5.7407 8.8703 -1.5257 C 0 0 0 0 0 0 4.8839 9.2169 -0.3201 C 0 0 0 0 0 0 4.2680 10.4843 -0.2496 C 0 0 0 0 0 0 3.4827 10.8334 0.8652 C 0 0 0 0 0 0 3.3149 9.9184 1.9206 C 0 0 0 0 0 0 3.9249 8.6518 1.8560 C 0 0 0 0 0 0 4.6980 8.2861 0.7323 C 0 0 0 0 0 0 5.2918 7.0250 0.6889 N 0 0 0 0 0 0 4.5756 6.0620 0.1975 C 0 0 0 0 0 0 5.0697 4.7631 0.0992 N 0 0 0 0 0 0 4.2526 3.8293 -0.4431 C 0 0 0 0 0 0 4.5768 2.6458 -0.5353 O 0 0 0 0 0 0 2.9637 4.3808 -0.8588 C 0 0 0 0 0 0 1.9257 3.7347 -1.4374 C 0 0 0 0 0 0 1.8020 2.3545 -1.9403 C 0 0 0 0 0 0 2.8069 1.7286 -2.7043 C 0 0 0 0 0 0 2.6223 0.4225 -3.1926 C 0 0 0 0 0 0 1.4224 -0.2851 -2.9343 C 0 0 0 0 0 0 0.4119 0.3315 -2.1611 C 0 0 0 0 0 0 0.6119 1.6480 -1.6742 C 0 0 0 0 0 0 -0.7364 -0.3981 -1.9294 O 0 0 0 0 0 0 -1.7564 0.1683 -1.1251 C 0 0 0 0 0 0 1.1722 -1.5594 -3.4001 O 0 0 0 0 0 0 2.1336 -2.1670 -4.2638 C 0 0 0 0 0 0 1.6430 -3.5226 -4.7824 C 0 0 0 0 0 0 1.9703 -4.5410 -4.1321 O 0 0 0 0 0 0 2.8907 6.0813 -0.4422 S 0 0 0 0 0 0 6.4033 4.4309 0.4947 C 0 0 0 0 0 0 7.4778 4.7982 -0.3479 C 0 0 0 0 0 0 8.8030 4.4931 0.0129 C 0 0 0 0 0 0 9.0649 3.8206 1.2201 C 0 0 0 0 0 0 8.0022 3.4563 2.0680 C 0 0 0 0 0 0 6.6696 3.7595 1.7173 C 0 0 0 0 0 0 5.5487 3.3547 2.6594 C 0 0 0 0 0 0 5.2528 8.1058 -2.1301 H 0 0 0 0 0 0 5.9158 9.7423 -2.1558 H 0 0 0 0 0 0 6.7109 8.4892 -1.2051 H 0 0 0 0 0 0 4.3987 11.1984 -1.0496 H 0 0 0 0 0 0 3.0162 11.8066 0.9139 H 0 0 0 0 0 0 2.7215 10.1880 2.7819 H 0 0 0 0 0 0 3.7968 7.9580 2.6744 H 0 0 0 0 0 0 1.0534 4.3372 -1.6442 H 0 0 0 0 0 0 3.7277 2.2439 -2.9319 H 0 0 0 0 0 0 3.4191 -0.0193 -3.7699 H 0 0 0 0 0 0 -0.1490 2.1393 -1.0902 H 0 0 0 0 0 0 -2.5719 -0.5482 -1.0279 H 0 0 0 0 0 0 -1.3934 0.3936 -0.1217 H 0 0 0 0 0 0 -2.1640 1.0726 -1.5784 H 0 0 0 0 0 0 2.3293 -1.5293 -5.1267 H 0 0 0 0 0 0 3.0744 -2.3190 -3.7337 H 0 0 0 0 0 0 7.2885 5.3128 -1.2786 H 0 0 0 0 0 0 9.6180 4.7714 -0.6388 H 0 0 0 0 0 0 10.0814 3.5807 1.4957 H 0 0 0 0 0 0 8.2173 2.9372 2.9906 H 0 0 0 0 0 0 4.9783 2.5287 2.2329 H 0 0 0 0 0 0 5.9389 3.0286 3.6235 H 0 0 0 0 0 0 4.8724 4.1900 2.8399 H 0 0 0 0 0 0 0.9944 -3.5271 -5.8534 O 0 5 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 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 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 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 23 1 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 46 1 0 0 0 22 47 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 25 26 2 0 0 0 25 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03972338 > 64.7809 > 0.00010582 > 1 $$$$ ZINC03972368 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1400 -5.2118 1.2951 C 0 0 0 0 0 0 -0.1909 -3.7528 0.9775 C 0 0 0 0 0 0 1.0282 -3.0305 0.8873 O 0 0 0 0 0 0 0.9792 -1.6893 0.5675 C 0 0 0 0 0 0 -0.2275 -0.9721 0.3764 C 0 0 0 0 0 0 -0.2159 0.3957 0.0332 C 0 0 0 0 0 0 1.0205 1.0607 -0.0902 C 0 0 0 0 0 0 2.2240 0.3602 0.1044 C 0 0 0 0 0 0 2.2150 -1.0179 0.4305 C 0 0 0 0 0 0 3.3568 -1.7664 0.6279 O 0 0 0 0 0 0 4.6223 -1.1268 0.5274 C 0 0 0 0 0 0 5.7789 -2.0774 0.7869 C 0 0 0 0 0 0 5.5560 -3.3689 1.3130 C 0 0 0 0 0 0 6.6415 -4.2334 1.5559 C 0 0 0 0 0 0 7.9556 -3.8107 1.2774 C 0 0 0 0 0 0 8.1839 -2.5223 0.7568 C 0 0 0 0 0 0 7.0981 -1.6580 0.5138 C 0 0 0 0 0 0 1.0977 3.0258 -0.5590 Br 0 0 0 0 0 0 -1.4761 1.1288 -0.1581 C 0 0 0 0 0 0 -2.5572 0.7697 -0.8876 C 0 0 0 0 0 0 -2.7771 -0.3291 -1.8031 C 0 0 0 0 0 0 -1.8724 -1.1465 -2.3688 C 0 0 0 0 0 0 -4.1077 -0.3146 -2.1073 N 0 0 0 0 0 0 -4.4263 -0.5816 -3.0285 H 0 0 0 0 0 0 -4.7045 0.8069 -1.5444 N 0 0 0 0 0 0 -3.8090 1.5134 -0.8121 C 0 0 0 0 0 0 -4.0207 2.5499 -0.1816 O 0 0 0 0 0 0 -6.0727 1.0982 -1.8228 C 0 0 0 0 0 0 -6.5526 2.4269 -1.8985 C 0 0 0 0 0 0 -7.8982 2.6806 -2.2346 C 0 0 0 0 0 0 -8.7871 1.6173 -2.5024 C 0 0 0 0 0 0 -8.3107 0.2924 -2.4167 C 0 0 0 0 0 0 -6.9674 0.0335 -2.0822 C 0 0 0 0 0 0 -10.2190 1.8890 -2.8791 C 0 0 0 0 0 0 -10.9699 0.9157 -3.1144 O 0 0 0 0 0 0 0.7634 -5.6479 0.5144 H 0 0 0 0 0 0 0.6798 -5.2915 2.2388 H 0 0 0 0 0 0 -0.7679 -5.8097 1.3747 H 0 0 0 0 0 0 -0.8212 -3.3398 1.7666 H 0 0 0 0 0 0 -0.7389 -3.6979 0.0353 H 0 0 0 0 0 0 -1.1873 -1.4533 0.4844 H 0 0 0 0 0 0 3.1434 0.9118 -0.0068 H 0 0 0 0 0 0 4.7449 -0.7057 -0.4718 H 0 0 0 0 0 0 4.6879 -0.3125 1.2507 H 0 0 0 0 0 0 4.5509 -3.7022 1.5311 H 0 0 0 0 0 0 6.4630 -5.2208 1.9563 H 0 0 0 0 0 0 8.7874 -4.4745 1.4640 H 0 0 0 0 0 0 9.1917 -2.1966 0.5441 H 0 0 0 0 0 0 7.2794 -0.6702 0.1158 H 0 0 0 0 0 0 -1.5713 2.0111 0.4613 H 0 0 0 0 0 0 -0.8166 -1.0710 -2.1620 H 0 0 0 0 0 0 -2.1741 -1.9024 -3.0791 H 0 0 0 0 0 0 -5.8996 3.2668 -1.7153 H 0 0 0 0 0 0 -8.2643 3.6956 -2.2983 H 0 0 0 0 0 0 -8.9938 -0.5214 -2.6152 H 0 0 0 0 0 0 -6.6407 -0.9930 -2.0212 H 0 0 0 0 0 0 -10.6062 3.0765 -2.9519 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03972368 > 55.9703 > 6.51712e-05 > 1 $$$$ ZINC03972369 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5304 0.5405 -6.2994 C 0 0 0 0 0 0 6.2405 -0.4362 -5.3610 C 0 0 0 0 0 0 5.9031 -0.0943 -4.0234 O 0 0 0 0 0 0 6.2260 -0.9941 -3.0300 C 0 0 0 0 0 0 7.2106 -1.9996 -3.1857 C 0 0 0 0 0 0 7.4897 -2.9192 -2.1529 C 0 0 0 0 0 0 6.7890 -2.8007 -0.9342 C 0 0 0 0 0 0 5.8243 -1.7922 -0.7606 C 0 0 0 0 0 0 5.5333 -0.8816 -1.8047 C 0 0 0 0 0 0 4.5981 0.1276 -1.7042 O 0 0 0 0 0 0 3.7894 0.1982 -0.5378 C 0 0 0 0 0 0 2.7615 1.3141 -0.6135 C 0 0 0 0 0 0 2.1284 1.7628 0.5650 C 0 0 0 0 0 0 1.1618 2.7864 0.5069 C 0 0 0 0 0 0 0.8204 3.3633 -0.7317 C 0 0 0 0 0 0 1.4444 2.9147 -1.9118 C 0 0 0 0 0 0 2.4106 1.8912 -1.8534 C 0 0 0 0 0 0 7.1571 -4.0687 0.5989 Br 0 0 0 0 0 0 8.5042 -3.9806 -2.3071 C 0 0 0 0 0 0 8.7529 -4.8082 -3.3512 C 0 0 0 0 0 0 9.8284 -5.7662 -3.4421 C 0 0 0 0 0 0 10.7354 -6.0725 -2.4984 C 0 0 0 0 0 0 9.7423 -6.3426 -4.6748 N 0 0 0 0 0 0 9.9724 -7.3170 -4.8120 H 0 0 0 0 0 0 8.6229 -5.8603 -5.3373 N 0 0 0 0 0 0 7.9731 -4.9380 -4.5851 C 0 0 0 0 0 0 6.9342 -4.3554 -4.8948 O 0 0 0 0 0 0 8.2921 -6.3628 -6.6304 C 0 0 0 0 0 0 6.9501 -6.4951 -7.0581 C 0 0 0 0 0 0 6.6560 -7.0456 -8.3222 C 0 0 0 0 0 0 7.6915 -7.4760 -9.1795 C 0 0 0 0 0 0 9.0297 -7.3375 -8.7553 C 0 0 0 0 0 0 9.3289 -6.7889 -7.4932 C 0 0 0 0 0 0 7.3763 -8.0777 -10.5228 C 0 0 0 0 0 0 8.3256 -8.4519 -11.2476 O 0 0 0 0 0 0 5.7606 0.3157 -7.3409 H 0 0 0 0 0 0 4.4492 0.4809 -6.1742 H 0 0 0 0 0 0 5.8367 1.5671 -6.0990 H 0 0 0 0 0 0 7.3189 -0.3677 -5.5093 H 0 0 0 0 0 0 5.9292 -1.4574 -5.5907 H 0 0 0 0 0 0 7.7668 -2.0804 -4.1060 H 0 0 0 0 0 0 5.3194 -1.7439 0.1903 H 0 0 0 0 0 0 4.4194 0.3700 0.3362 H 0 0 0 0 0 0 3.2554 -0.7423 -0.3937 H 0 0 0 0 0 0 2.3840 1.3215 1.5172 H 0 0 0 0 0 0 0.6815 3.1278 1.4122 H 0 0 0 0 0 0 0.0790 4.1477 -0.7780 H 0 0 0 0 0 0 1.1832 3.3527 -2.8642 H 0 0 0 0 0 0 2.8833 1.5503 -2.7643 H 0 0 0 0 0 0 9.1836 -4.0364 -1.4718 H 0 0 0 0 0 0 10.7435 -5.5903 -1.5323 H 0 0 0 0 0 0 11.4953 -6.8189 -2.6782 H 0 0 0 0 0 0 6.1308 -6.1909 -6.4244 H 0 0 0 0 0 0 5.6307 -7.1510 -8.6480 H 0 0 0 0 0 0 9.8222 -7.6620 -9.4148 H 0 0 0 0 0 0 10.3643 -6.6930 -7.2048 H 0 0 0 0 0 0 6.1779 -8.1893 -10.8646 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 17 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 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 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03972369 > 55.9311 > 7.84861e-05 > 1 $$$$ ZINC03972374 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.2105 4.8650 -0.2377 C 0 0 0 0 0 0 2.8252 5.1023 -0.4413 O 0 0 0 0 0 0 2.0025 4.0160 -0.6409 C 0 0 0 0 0 0 0.6400 4.2837 -0.8774 C 0 0 0 0 0 0 -0.2757 3.2356 -1.0919 C 0 0 0 0 0 0 0.1589 1.8928 -1.0659 C 0 0 0 0 0 0 1.5236 1.6196 -0.8360 C 0 0 0 0 0 0 2.4401 2.6685 -0.6241 C 0 0 0 0 0 0 -0.7754 0.7842 -1.2707 C 0 0 0 0 0 0 -0.4771 -0.2857 -2.0211 N 0 0 0 0 0 0 -1.5814 -1.1259 -1.9797 N 0 0 0 0 0 0 -2.4764 -0.5194 -1.1971 C 0 0 0 0 0 0 -2.0112 0.6568 -0.7488 N 0 0 0 0 0 0 -2.6684 1.5451 0.1308 C 0 0 0 0 0 0 -2.1635 1.7546 1.4306 C 0 0 0 0 0 0 -2.8094 2.6495 2.3053 C 0 0 0 0 0 0 -3.9716 3.3460 1.8894 C 0 0 0 0 0 0 -4.4673 3.1279 0.5886 C 0 0 0 0 0 0 -3.8234 2.2361 -0.2896 C 0 0 0 0 0 0 -4.6656 4.2370 2.6770 O 0 0 0 0 0 0 -4.1789 4.4962 3.9859 C 0 0 0 0 0 0 -4.0629 -1.1655 -0.7709 S 0 0 0 0 0 0 -3.9807 -2.7572 -1.6666 C 0 0 0 0 0 0 -5.2248 -3.6348 -1.5241 C 0 0 0 0 0 0 -5.2499 -4.7445 -2.0515 O 0 0 0 0 0 0 -6.2455 -3.1348 -0.8141 N 0 0 0 0 0 0 -7.4250 -3.7668 -0.5951 N 0 0 0 0 0 0 -8.3103 -3.1856 0.1362 C 0 0 0 0 0 0 -8.1670 -1.9107 0.8240 C 0 0 0 0 0 0 -9.2000 -1.2440 1.3841 C 0 0 0 0 0 0 -10.6156 -1.4696 1.4511 C 0 0 0 0 0 0 -11.5875 -0.8862 2.2168 C 0 0 0 0 0 0 -12.8161 -1.5144 1.8709 C 0 0 0 0 0 0 -12.5063 -2.4422 0.9191 C 0 0 0 0 0 0 -11.1718 -2.4281 0.6568 O 0 0 0 0 0 0 4.3857 4.2750 0.6628 H 0 0 0 0 0 0 4.6588 4.3602 -1.0945 H 0 0 0 0 0 0 4.7239 5.8182 -0.1117 H 0 0 0 0 0 0 0.2965 5.3077 -0.8979 H 0 0 0 0 0 0 -1.3121 3.4718 -1.2816 H 0 0 0 0 0 0 1.8698 0.5955 -0.8241 H 0 0 0 0 0 0 3.4739 2.4112 -0.4522 H 0 0 0 0 0 0 -1.2767 1.2331 1.7616 H 0 0 0 0 0 0 -2.3919 2.7845 3.2912 H 0 0 0 0 0 0 -5.3527 3.6545 0.2629 H 0 0 0 0 0 0 -4.2207 2.0858 -1.2832 H 0 0 0 0 0 0 -3.1724 4.9162 3.9613 H 0 0 0 0 0 0 -4.8274 5.2244 4.4730 H 0 0 0 0 0 0 -4.1799 3.5933 4.5978 H 0 0 0 0 0 0 -3.8202 -2.5660 -2.7281 H 0 0 0 0 0 0 -3.1212 -3.3263 -1.3110 H 0 0 0 0 0 0 -6.1518 -2.2139 -0.4098 H 0 0 0 0 0 0 -9.2604 -3.6913 0.2959 H 0 0 0 0 0 0 -7.1848 -1.4738 0.9158 H 0 0 0 0 0 0 -8.9162 -0.3253 1.8773 H 0 0 0 0 0 0 -11.4324 -0.0996 2.9408 H 0 0 0 0 0 0 -13.8006 -1.3143 2.2683 H 0 0 0 0 0 0 -13.0818 -3.1603 0.3522 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 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 22 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 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 24 1 0 0 0 23 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 26 52 1 0 0 0 27 28 2 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 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC03972374 > 14.1988 > 9.83827e-05 > 1 $$$$ ZINC03972405 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 2.9859 1.7442 4.8403 C 0 0 0 0 0 0 4.1948 1.1132 4.1115 C 0 0 0 0 0 0 4.7179 2.0696 3.0175 C 0 0 0 0 0 0 3.8701 2.1079 1.7448 C 0 0 0 0 0 0 2.9842 1.1265 1.4134 C 0 0 0 0 0 0 2.1645 1.0920 0.1212 C 0 0 2 0 0 0 1.8702 0.0584 -0.0709 H 0 0 0 0 0 0 3.0097 1.5278 -1.0001 N 0 0 0 0 0 0 3.1324 2.9280 -1.1835 C 0 0 0 0 0 0 2.6987 3.5098 -2.3972 C 0 0 0 0 0 0 2.8222 4.8941 -2.6075 C 0 0 0 0 0 0 3.3758 5.7047 -1.6017 C 0 0 0 0 0 0 3.7966 5.1302 -0.3876 C 0 0 0 0 0 0 3.6679 3.7438 -0.1551 C 0 0 0 0 0 0 4.1195 3.2863 1.0360 N 0 0 0 0 0 0 3.7956 0.6393 -1.6668 C 0 0 0 0 0 0 3.7369 -0.5739 -1.4480 O 0 0 0 0 0 0 4.8090 1.1608 -2.6954 C 0 0 0 0 0 0 5.8656 0.1214 -3.1236 C 0 0 0 0 0 0 6.8784 0.7196 -4.0957 C 0 0 0 0 0 0 6.6151 1.8273 -4.6147 O 0 0 0 0 0 0 0.8180 1.8297 0.1674 C 0 0 0 0 0 0 -0.1213 1.5963 -0.8587 C 0 0 0 0 0 0 -1.3611 2.2635 -0.8664 C 0 0 0 0 0 0 -1.6858 3.1844 0.1599 C 0 0 0 0 0 0 -0.7458 3.4157 1.1825 C 0 0 0 0 0 0 0.4944 2.7493 1.1904 C 0 0 0 0 0 0 -2.8715 3.8830 0.2327 O 0 0 0 0 0 0 -3.8242 3.7011 -0.8072 C 0 0 0 0 0 0 -5.0755 4.5342 -0.5919 C 0 0 0 0 0 0 -5.4936 4.8766 0.7119 C 0 0 0 0 0 0 -6.6660 5.6332 0.9059 C 0 0 0 0 0 0 -7.4296 6.0460 -0.2032 C 0 0 0 0 0 0 -7.0212 5.6998 -1.5059 C 0 0 0 0 0 0 -5.8485 4.9431 -1.6992 C 0 0 0 0 0 0 2.8262 -0.0569 2.3036 C 0 0 0 0 0 0 1.9263 -0.8908 2.1931 O 0 0 0 0 0 0 3.8188 -0.2292 3.4531 C 0 0 0 0 0 0 5.3065 0.8671 5.1489 C 0 0 0 0 0 0 2.5799 1.0670 5.5927 H 0 0 0 0 0 0 3.2671 2.6666 5.3494 H 0 0 0 0 0 0 2.1728 1.9939 4.1579 H 0 0 0 0 0 0 4.8442 3.0735 3.4266 H 0 0 0 0 0 0 5.7127 1.7443 2.7064 H 0 0 0 0 0 0 2.2816 2.8902 -3.1779 H 0 0 0 0 0 0 2.5048 5.3277 -3.5448 H 0 0 0 0 0 0 3.4836 6.7668 -1.7642 H 0 0 0 0 0 0 4.2191 5.7733 0.3695 H 0 0 0 0 0 0 4.7623 3.9239 1.4801 H 0 0 0 0 0 0 4.2656 1.5003 -3.5769 H 0 0 0 0 0 0 5.3308 2.0279 -2.2887 H 0 0 0 0 0 0 6.4053 -0.2575 -2.2560 H 0 0 0 0 0 0 5.3943 -0.7325 -3.6088 H 0 0 0 0 0 0 0.1137 0.8995 -1.6508 H 0 0 0 0 0 0 -2.0424 2.0488 -1.6744 H 0 0 0 0 0 0 -0.9778 4.1190 1.9680 H 0 0 0 0 0 0 1.1945 2.9660 1.9826 H 0 0 0 0 0 0 -3.3792 3.9760 -1.7650 H 0 0 0 0 0 0 -4.1258 2.6540 -0.8610 H 0 0 0 0 0 0 -4.9113 4.5595 1.5654 H 0 0 0 0 0 0 -6.9777 5.8954 1.9064 H 0 0 0 0 0 0 -8.3284 6.6266 -0.0544 H 0 0 0 0 0 0 -7.6071 6.0138 -2.3574 H 0 0 0 0 0 0 -5.5413 4.6782 -2.7006 H 0 0 0 0 0 0 3.3938 -0.9127 4.1881 H 0 0 0 0 0 0 4.7068 -0.7143 3.0470 H 0 0 0 0 0 0 6.1874 0.4144 4.6914 H 0 0 0 0 0 0 5.6259 1.7972 5.6205 H 0 0 0 0 0 0 4.9706 0.1956 5.9400 H 0 0 0 0 0 0 7.9121 0.0511 -4.3018 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 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 45 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 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 70 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03972405 > 6_R_8_5_22_7 > 32.2532 > 6.07101e-05 > 1 > 6_R_8_5_22_7 $$$$ ZINC03972408 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.6729 -0.1126 -0.4480 C 0 0 0 0 0 0 2.4273 0.7524 -0.4758 C 0 0 0 0 0 0 2.1675 1.5672 -1.5985 C 0 0 0 0 0 0 1.0220 2.3855 -1.6368 C 0 0 0 0 0 0 0.1266 2.4050 -0.5492 C 0 0 0 0 0 0 0.3718 1.5675 0.5606 C 0 0 0 0 0 0 1.5195 0.7516 0.6097 C 0 0 0 0 0 0 1.7530 -0.1034 1.8423 C 0 0 0 0 0 0 -1.0057 3.2178 -0.5974 N 0 0 0 0 0 0 -1.0462 4.2257 0.2215 C 0 0 0 0 0 0 -2.1595 5.0720 0.2823 N 0 0 0 0 0 0 -2.0839 6.1139 1.1456 C 0 0 0 0 0 0 -2.9520 6.9914 1.2370 O 0 0 0 0 0 0 -0.8487 6.1345 1.9087 C 0 0 0 0 0 0 -0.5933 7.0386 2.8777 C 0 0 0 0 0 0 0.5818 7.0184 3.7597 C 0 0 0 0 0 0 1.4438 8.1333 3.7980 C 0 0 0 0 0 0 2.5800 8.1258 4.6296 C 0 0 0 0 0 0 2.8509 7.0054 5.4375 C 0 0 0 0 0 0 1.9810 5.8980 5.4210 C 0 0 0 0 0 0 0.8392 5.8992 4.5863 C 0 0 0 0 0 0 -0.0711 4.8692 4.5728 O 0 0 0 0 0 0 0.4173 3.5483 4.7962 C 0 0 0 0 0 0 -0.5121 2.4968 4.1766 C 0 0 0 0 0 0 -1.3938 2.8767 3.3708 O 0 0 0 0 0 0 0.2137 4.8527 1.3551 S 0 0 0 0 0 0 -3.3091 4.9062 -0.5590 C 0 0 0 0 0 0 -3.1887 4.9428 -1.9668 C 0 0 0 0 0 0 -4.3235 4.7763 -2.7821 C 0 0 0 0 0 0 -5.5942 4.5691 -2.2060 C 0 0 0 0 0 0 -5.7239 4.5278 -0.7974 C 0 0 0 0 0 0 -4.5832 4.6961 0.0150 C 0 0 0 0 0 0 -7.0716 4.2973 -0.1392 C 0 0 0 0 0 0 -6.8010 4.3857 -3.1070 C 0 0 0 0 0 0 3.3989 -1.1669 -0.4126 H 0 0 0 0 0 0 4.2899 0.0482 -1.3318 H 0 0 0 0 0 0 4.2751 0.1195 0.4305 H 0 0 0 0 0 0 2.8461 1.5719 -2.4377 H 0 0 0 0 0 0 0.8320 3.0044 -2.5006 H 0 0 0 0 0 0 -0.3220 1.5650 1.3936 H 0 0 0 0 0 0 1.8816 -1.1506 1.5723 H 0 0 0 0 0 0 2.6369 0.2370 2.3805 H 0 0 0 0 0 0 0.9074 -0.0405 2.5299 H 0 0 0 0 0 0 -1.3478 7.7740 3.1166 H 0 0 0 0 0 0 1.2385 8.9912 3.1753 H 0 0 0 0 0 0 3.2422 8.9786 4.6467 H 0 0 0 0 0 0 3.7192 6.9960 6.0794 H 0 0 0 0 0 0 2.1862 5.0564 6.0652 H 0 0 0 0 0 0 1.4026 3.4136 4.3480 H 0 0 0 0 0 0 0.5020 3.3602 5.8665 H 0 0 0 0 0 0 -2.2223 5.0925 -2.4250 H 0 0 0 0 0 0 -4.2075 4.8029 -3.8551 H 0 0 0 0 0 0 -4.6756 4.6577 1.0920 H 0 0 0 0 0 0 -7.4845 3.3359 -0.4441 H 0 0 0 0 0 0 -6.9844 4.2928 0.9478 H 0 0 0 0 0 0 -7.7716 5.0853 -0.4157 H 0 0 0 0 0 0 -7.2546 3.4091 -2.9379 H 0 0 0 0 0 0 -7.5454 5.1561 -2.9067 H 0 0 0 0 0 0 -6.5248 4.4500 -4.1595 H 0 0 0 0 0 0 -0.2951 1.3067 4.4945 O 0 5 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 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 10 26 1 0 0 0 10 11 1 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 2 0 0 0 14 26 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 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 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03972408 > 41.8009 > 5.1346e-05 > 1 $$$$ ZINC03972409 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.0812 0.4097 2.3306 C 0 0 0 0 0 0 -2.8825 0.9800 3.0660 C 0 0 0 0 0 0 -2.6383 0.5925 4.4001 C 0 0 0 0 0 0 -1.5432 1.1224 5.1074 C 0 0 0 0 0 0 -0.6823 2.0520 4.4922 C 0 0 0 0 0 0 -0.9090 2.4178 3.1466 C 0 0 0 0 0 0 -2.0098 1.8977 2.4345 C 0 0 0 0 0 0 -2.2450 2.3452 1.0031 C 0 0 0 0 0 0 0.3971 2.5633 5.2122 N 0 0 0 0 0 0 0.3493 3.8131 5.5615 C 0 0 0 0 0 0 1.3933 4.4134 6.2727 N 0 0 0 0 0 0 1.2634 5.7366 6.5460 C 0 0 0 0 0 0 2.1251 6.3691 7.1619 O 0 0 0 0 0 0 0.0158 6.3004 6.0370 C 0 0 0 0 0 0 -0.3901 7.5888 6.0597 C 0 0 0 0 0 0 0.2073 8.7910 6.6681 C 0 0 0 0 0 0 0.7047 8.8066 7.9900 C 0 0 0 0 0 0 1.2378 9.9878 8.5414 C 0 0 0 0 0 0 1.2716 11.1682 7.7757 C 0 0 0 0 0 0 0.7706 11.1639 6.4603 C 0 0 0 0 0 0 0.2336 9.9811 5.9064 C 0 0 0 0 0 0 -0.2337 9.9552 4.6162 O 0 0 0 0 0 0 -1.2515 10.9084 4.3047 C 0 0 0 0 0 0 -2.4746 10.2430 3.6585 C 0 0 0 0 0 0 -2.6589 9.0184 3.8463 O 0 0 0 0 0 0 -0.9310 5.0461 5.2685 S 0 0 0 0 0 0 2.5282 3.6704 6.7485 C 0 0 0 0 0 0 3.8403 4.0515 6.3852 C 0 0 0 0 0 0 4.9497 3.3195 6.8461 C 0 0 0 0 0 0 4.7694 2.1930 7.6746 C 0 0 0 0 0 0 3.4614 1.8009 8.0444 C 0 0 0 0 0 0 2.3527 2.5406 7.5822 C 0 0 0 0 0 0 3.2288 0.5921 8.9322 C 0 0 0 0 0 0 5.9840 1.4211 8.1562 C 0 0 0 0 0 0 -3.7602 -0.1358 1.4432 H 0 0 0 0 0 0 -4.6463 -0.2766 2.9613 H 0 0 0 0 0 0 -4.7532 1.2112 2.0227 H 0 0 0 0 0 0 -3.2938 -0.1096 4.8934 H 0 0 0 0 0 0 -1.3695 0.8190 6.1292 H 0 0 0 0 0 0 -0.2419 3.1178 2.6639 H 0 0 0 0 0 0 -2.2281 1.4915 0.3259 H 0 0 0 0 0 0 -1.4795 3.0490 0.6752 H 0 0 0 0 0 0 -3.2109 2.8432 0.9150 H 0 0 0 0 0 0 -1.3407 7.7921 5.5827 H 0 0 0 0 0 0 0.6723 7.9099 8.5897 H 0 0 0 0 0 0 1.6190 9.9844 9.5515 H 0 0 0 0 0 0 1.6812 12.0755 8.1935 H 0 0 0 0 0 0 0.8021 12.0656 5.8676 H 0 0 0 0 0 0 -1.6059 11.4472 5.1847 H 0 0 0 0 0 0 -0.8424 11.6473 3.6159 H 0 0 0 0 0 0 4.0009 4.9149 5.7549 H 0 0 0 0 0 0 5.9416 3.6344 6.5576 H 0 0 0 0 0 0 1.3551 2.2382 7.8659 H 0 0 0 0 0 0 3.6312 -0.3064 8.4645 H 0 0 0 0 0 0 3.7131 0.7306 9.8987 H 0 0 0 0 0 0 2.1659 0.4281 9.1103 H 0 0 0 0 0 0 5.9411 0.3889 7.8089 H 0 0 0 0 0 0 6.9085 1.8622 7.7832 H 0 0 0 0 0 0 6.0282 1.4221 9.2453 H 0 0 0 0 0 0 -3.2302 10.9887 2.9965 O 0 5 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 9 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 10 26 1 0 0 0 10 11 1 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 2 0 0 0 14 26 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 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 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03972409 > 53.0816 > 9.95301e-05 > 1 $$$$ ZINC03972425 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -8.7192 -0.0127 0.9870 C 0 0 0 0 0 0 -7.3363 -0.5227 1.3362 C 0 0 0 0 0 0 -7.0168 -1.8852 1.1514 C 0 0 0 0 0 0 -5.7319 -2.3608 1.4831 C 0 0 0 0 0 0 -4.7731 -1.4717 2.0061 C 0 0 0 0 0 0 -5.0845 -0.1118 2.1867 C 0 0 0 0 0 0 -6.3643 0.3648 1.8440 C 0 0 0 0 0 0 -3.1411 -2.0716 2.4473 S 0 0 0 0 0 0 -3.0799 -3.5302 2.2758 O 0 0 0 0 0 0 -2.7062 -1.4352 3.6987 O 0 0 0 0 0 0 -2.0895 -1.4334 1.2420 N 0 0 0 0 0 0 -0.6621 -1.4739 1.5504 C 0 0 0 0 0 0 -0.0314 -0.1532 1.9991 C 0 0 0 0 0 0 1.0631 0.1712 1.5388 O 0 0 0 0 0 0 -0.7059 0.5985 2.8844 N 0 0 0 0 0 0 -0.2571 1.8009 3.3429 N 0 0 0 0 0 0 -1.0284 2.5968 4.0011 C 0 0 0 0 0 0 -2.4258 2.3420 4.3837 C 0 0 0 0 0 0 -3.4181 3.2810 4.0351 C 0 0 0 0 0 0 -4.7681 3.0535 4.3685 C 0 0 0 0 0 0 -5.1450 1.8756 5.0596 C 0 0 0 0 0 0 -4.1419 0.9662 5.4473 C 0 0 0 0 0 0 -2.7925 1.1971 5.1192 C 0 0 0 0 0 0 -6.4424 1.5342 5.3674 O 0 0 0 0 0 0 -7.4986 2.3494 4.8769 C 0 0 0 0 0 0 -8.8382 1.6504 4.9977 C 0 0 0 0 0 0 -8.9435 0.2754 4.6976 C 0 0 0 0 0 0 -10.1907 -0.3743 4.7760 C 0 0 0 0 0 0 -11.3386 0.3512 5.1504 C 0 0 0 0 0 0 -11.2387 1.7250 5.4436 C 0 0 0 0 0 0 -9.9917 2.3746 5.3645 C 0 0 0 0 0 0 -12.6456 2.6151 5.8932 Cl 0 0 0 0 0 0 -2.4753 -1.1226 -0.0092 C 0 0 0 0 0 0 -2.5652 -2.1439 -0.9771 C 0 0 0 0 0 0 -2.9536 -1.8399 -2.2944 C 0 0 0 0 0 0 -3.2507 -0.5109 -2.6471 C 0 0 0 0 0 0 -3.1588 0.5130 -1.6846 C 0 0 0 0 0 0 -2.7665 0.2182 -0.3558 C 0 0 0 0 0 0 -2.6765 1.1731 0.6346 O 0 0 0 0 0 0 -2.5160 2.5251 0.2354 C 0 0 0 0 0 0 -8.9802 0.8557 1.5930 H 0 0 0 0 0 0 -8.7615 0.2751 -0.0636 H 0 0 0 0 0 0 -9.4727 -0.7807 1.1646 H 0 0 0 0 0 0 -7.7533 -2.5704 0.7563 H 0 0 0 0 0 0 -5.4784 -3.4022 1.3466 H 0 0 0 0 0 0 -4.3328 0.5573 2.5777 H 0 0 0 0 0 0 -6.5932 1.4114 1.9755 H 0 0 0 0 0 0 -0.4799 -2.2094 2.3349 H 0 0 0 0 0 0 -0.1138 -1.8365 0.6801 H 0 0 0 0 0 0 -1.6142 0.2835 3.2049 H 0 0 0 0 0 0 -0.6185 3.5674 4.2820 H 0 0 0 0 0 0 -3.1489 4.1759 3.4926 H 0 0 0 0 0 0 -5.4953 3.7933 4.0720 H 0 0 0 0 0 0 -4.4121 0.0671 5.9822 H 0 0 0 0 0 0 -2.0430 0.4781 5.4204 H 0 0 0 0 0 0 -7.5155 3.2910 5.4277 H 0 0 0 0 0 0 -7.3609 2.5814 3.8209 H 0 0 0 0 0 0 -8.0633 -0.2820 4.4061 H 0 0 0 0 0 0 -10.2654 -1.4282 4.5499 H 0 0 0 0 0 0 -12.2968 -0.1437 5.2129 H 0 0 0 0 0 0 -9.9269 3.4293 5.5875 H 0 0 0 0 0 0 -2.3374 -3.1654 -0.7068 H 0 0 0 0 0 0 -3.0223 -2.6263 -3.0322 H 0 0 0 0 0 0 -3.5508 -0.2755 -3.6582 H 0 0 0 0 0 0 -3.4025 1.5197 -1.9862 H 0 0 0 0 0 0 -3.4415 2.9301 -0.1747 H 0 0 0 0 0 0 -2.2496 3.1256 1.1046 H 0 0 0 0 0 0 -1.7148 2.6350 -0.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 33 1 0 0 0 12 13 1 0 0 0 12 48 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 50 1 0 0 0 16 17 2 0 0 0 17 18 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC03972425 > -3.89706 > 7.32162e-05 > 1 $$$$ ZINC03972459 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.1878 -0.3978 -5.3336 C 0 0 0 0 0 0 5.8439 -0.0659 -3.9951 O 0 0 0 0 0 0 6.1810 -0.9665 -3.0073 C 0 0 0 0 0 0 7.1712 -1.9646 -3.1754 C 0 0 0 0 0 0 7.4673 -2.8849 -2.1479 C 0 0 0 0 0 0 6.7772 -2.7754 -0.9224 C 0 0 0 0 0 0 5.8067 -1.7749 -0.7367 C 0 0 0 0 0 0 5.4991 -0.8628 -1.7749 C 0 0 0 0 0 0 4.5578 0.1395 -1.6613 O 0 0 0 0 0 0 3.7704 0.2083 -0.4801 C 0 0 0 0 0 0 2.7381 1.3213 -0.5360 C 0 0 0 0 0 0 2.1310 1.7725 0.6551 C 0 0 0 0 0 0 1.1605 2.7933 0.6157 C 0 0 0 0 0 0 0.7890 3.3648 -0.6167 C 0 0 0 0 0 0 1.3870 2.9136 -1.8093 C 0 0 0 0 0 0 2.3571 1.8930 -1.7695 C 0 0 0 0 0 0 7.1694 -4.0450 0.6034 Br 0 0 0 0 0 0 8.4892 -3.9375 -2.3138 C 0 0 0 0 0 0 8.7354 -4.7610 -3.3617 C 0 0 0 0 0 0 9.8175 -5.7105 -3.4635 C 0 0 0 0 0 0 10.7355 -6.0108 -2.5285 C 0 0 0 0 0 0 9.7247 -6.2861 -4.6961 N 0 0 0 0 0 0 9.9610 -7.2586 -4.8365 H 0 0 0 0 0 0 8.5958 -5.8116 -5.3478 N 0 0 0 0 0 0 7.9459 -4.8949 -4.5889 C 0 0 0 0 0 0 6.9005 -4.3189 -4.8892 O 0 0 0 0 0 0 8.2564 -6.3164 -6.6378 C 0 0 0 0 0 0 6.9114 -6.4596 -7.0523 C 0 0 0 0 0 0 6.6094 -7.0126 -8.3135 C 0 0 0 0 0 0 7.6399 -7.4345 -9.1809 C 0 0 0 0 0 0 8.9810 -7.2851 -8.7699 C 0 0 0 0 0 0 9.2882 -6.7339 -7.5108 C 0 0 0 0 0 0 7.3164 -8.0391 -10.5209 C 0 0 0 0 0 0 8.2616 -8.4055 -11.2551 O 0 0 0 0 0 0 5.6865 0.2893 -6.0150 H 0 0 0 0 0 0 7.2609 -0.3033 -5.5029 H 0 0 0 0 0 0 5.8705 -1.4094 -5.5936 H 0 0 0 0 0 0 7.7194 -2.0388 -4.1011 H 0 0 0 0 0 0 5.3106 -1.7338 0.2192 H 0 0 0 0 0 0 4.4159 0.3816 0.3823 H 0 0 0 0 0 0 3.2414 -0.7336 -0.3263 H 0 0 0 0 0 0 2.4096 1.3354 1.6028 H 0 0 0 0 0 0 0.7002 3.1367 1.5306 H 0 0 0 0 0 0 0.0447 4.1472 -0.6487 H 0 0 0 0 0 0 1.1027 3.3475 -2.7570 H 0 0 0 0 0 0 2.8096 1.5499 -2.6897 H 0 0 0 0 0 0 9.1764 -3.9897 -1.4847 H 0 0 0 0 0 0 10.7487 -5.5297 -1.5620 H 0 0 0 0 0 0 11.4995 -6.7511 -2.7163 H 0 0 0 0 0 0 6.0959 -6.1622 -6.4105 H 0 0 0 0 0 0 5.5819 -7.1265 -8.6292 H 0 0 0 0 0 0 9.7697 -7.6031 -9.4371 H 0 0 0 0 0 0 10.3255 -6.6297 -7.2326 H 0 0 0 0 0 0 6.1157 -8.1607 -10.8509 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 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 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 18 19 2 0 0 0 18 47 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 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972459 > 57.9842 > 8.25932e-05 > 1 $$$$ ZINC03972749 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.7350 -4.4311 -0.1064 C 0 0 0 0 0 0 6.4464 -4.2033 1.3628 C 0 0 0 0 0 0 7.1998 -3.2636 2.0954 C 0 0 0 0 0 0 6.9220 -3.0420 3.4578 C 0 0 0 0 0 0 5.8803 -3.7492 4.0953 C 0 0 0 0 0 0 5.1405 -4.7035 3.3648 C 0 0 0 0 0 0 5.4182 -4.9249 2.0024 C 0 0 0 0 0 0 5.5975 -3.5213 5.4399 N 0 0 0 0 0 0 4.7261 -2.5963 5.6998 C 0 0 0 0 0 0 4.3563 -2.2804 7.0117 N 0 0 0 0 0 0 3.4188 -1.3112 7.1585 C 0 0 0 0 0 0 3.0014 -0.9292 8.2556 O 0 0 0 0 0 0 2.9554 -0.7614 5.8929 C 0 0 0 0 0 0 1.9890 0.1808 5.8221 C 0 0 0 0 0 0 1.4546 0.8504 4.6232 C 0 0 0 0 0 0 0.0835 1.1779 4.5922 C 0 0 0 0 0 0 -0.4825 1.7898 3.4574 C 0 0 0 0 0 0 0.3042 2.0876 2.3294 C 0 0 0 0 0 0 1.6824 1.7657 2.3591 C 0 0 0 0 0 0 2.2480 1.1528 3.4942 C 0 0 0 0 0 0 -0.3338 2.6809 1.2644 O 0 0 0 0 0 0 0.4300 2.9602 0.0898 C 0 0 0 0 0 0 -0.4166 3.5826 -1.0277 C 0 0 0 0 0 0 -1.6429 3.7459 -0.8379 O 0 0 0 0 0 0 3.7899 -1.5498 4.5666 S 0 0 0 0 0 0 4.9653 -2.8950 8.1589 C 0 0 0 0 0 0 6.3697 -2.8631 8.3359 C 0 0 0 0 0 0 6.9643 -3.4724 9.4571 C 0 0 0 0 0 0 6.1644 -4.1192 10.4198 C 0 0 0 0 0 0 4.7660 -4.1565 10.2525 C 0 0 0 0 0 0 4.1705 -3.5494 9.1305 C 0 0 0 0 0 0 6.8045 -4.7755 11.6251 C 0 0 0 0 0 0 6.5055 -5.4574 -0.3941 H 0 0 0 0 0 0 6.1290 -3.7598 -0.7156 H 0 0 0 0 0 0 7.7855 -4.2453 -0.3314 H 0 0 0 0 0 0 7.9911 -2.7062 1.6156 H 0 0 0 0 0 0 7.5070 -2.3206 4.0094 H 0 0 0 0 0 0 4.3510 -5.2632 3.8451 H 0 0 0 0 0 0 4.8352 -5.6483 1.4511 H 0 0 0 0 0 0 1.5717 0.5416 6.7531 H 0 0 0 0 0 0 -0.5499 0.9547 5.4378 H 0 0 0 0 0 0 -1.5347 2.0347 3.4389 H 0 0 0 0 0 0 2.3253 1.9833 1.5202 H 0 0 0 0 0 0 3.3050 0.9399 3.4867 H 0 0 0 0 0 0 0.8699 2.0424 -0.3017 H 0 0 0 0 0 0 1.2370 3.6554 0.3229 H 0 0 0 0 0 0 7.0016 -2.3727 7.6096 H 0 0 0 0 0 0 8.0380 -3.4405 9.5722 H 0 0 0 0 0 0 4.1415 -4.6488 10.9836 H 0 0 0 0 0 0 3.0957 -3.5842 9.0228 H 0 0 0 0 0 0 7.0452 -5.8151 11.4025 H 0 0 0 0 0 0 7.7240 -4.2610 11.9057 H 0 0 0 0 0 0 6.1318 -4.7532 12.4829 H 0 0 0 0 0 0 0.1949 3.8864 -2.0765 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 21 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 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972749 > 51.5122 > 0.000112101 > 1 $$$$ ZINC03972752 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1387 7.7061 0.9658 C 0 0 0 0 0 0 -0.3955 6.3035 0.4554 C 0 0 0 0 0 0 -0.1151 5.9758 -0.8868 C 0 0 0 0 0 0 -0.3507 4.6709 -1.3604 C 0 0 0 0 0 0 -0.8568 3.6800 -0.4928 C 0 0 0 0 0 0 -1.1519 4.0145 0.8463 C 0 0 0 0 0 0 -0.9162 5.3194 1.3201 C 0 0 0 0 0 0 -1.0896 2.3903 -0.9639 N 0 0 0 0 0 0 -0.1253 1.5341 -0.8231 C 0 0 0 0 0 0 -0.2407 0.2131 -1.2655 N 0 0 0 0 0 0 0.8435 -0.5843 -1.0880 C 0 0 0 0 0 0 0.8780 -1.7497 -1.4821 O 0 0 0 0 0 0 1.9474 0.0957 -0.4117 C 0 0 0 0 0 0 3.1577 -0.4054 -0.0735 C 0 0 0 0 0 0 3.6967 -1.7748 -0.1488 C 0 0 0 0 0 0 2.9584 -2.9120 0.2452 C 0 0 0 0 0 0 3.5323 -4.1977 0.1882 C 0 0 0 0 0 0 4.8648 -4.3692 -0.2588 C 0 0 0 0 0 0 5.5952 -3.2339 -0.6553 C 0 0 0 0 0 0 5.0210 -1.9498 -0.5995 C 0 0 0 0 0 0 5.5131 -5.5805 -0.3342 O 0 0 0 0 0 0 4.8397 -6.7400 0.1582 C 0 0 0 0 0 0 5.7259 -7.9923 0.1177 C 0 0 0 0 0 0 6.9234 -7.8748 -0.2279 O 0 0 0 0 0 0 1.5163 1.7652 -0.1153 S 0 0 0 0 0 0 -1.4539 -0.3052 -1.8362 C 0 0 0 0 0 0 -1.4505 -0.8921 -3.1244 C 0 0 0 0 0 0 -2.6388 -1.3978 -3.6846 C 0 0 0 0 0 0 -3.8487 -1.3230 -2.9667 C 0 0 0 0 0 0 -3.8637 -0.7370 -1.6855 C 0 0 0 0 0 0 -2.6751 -0.2336 -1.1232 C 0 0 0 0 0 0 -5.1254 -1.8700 -3.5701 C 0 0 0 0 0 0 -0.8365 7.9642 1.7628 H 0 0 0 0 0 0 0.8757 7.7831 1.3578 H 0 0 0 0 0 0 -0.2557 8.4387 0.1668 H 0 0 0 0 0 0 0.2792 6.7226 -1.5605 H 0 0 0 0 0 0 -0.1396 4.4315 -2.3927 H 0 0 0 0 0 0 -1.5582 3.2700 1.5155 H 0 0 0 0 0 0 -1.1399 5.5599 2.3492 H 0 0 0 0 0 0 3.8356 0.2855 0.4058 H 0 0 0 0 0 0 1.9449 -2.8114 0.6025 H 0 0 0 0 0 0 2.9323 -5.0407 0.4946 H 0 0 0 0 0 0 6.6114 -3.3618 -0.9989 H 0 0 0 0 0 0 5.6105 -1.0986 -0.9049 H 0 0 0 0 0 0 4.5330 -6.5896 1.1938 H 0 0 0 0 0 0 3.9482 -6.9367 -0.4381 H 0 0 0 0 0 0 -0.5307 -0.9689 -3.6870 H 0 0 0 0 0 0 -2.6125 -1.8491 -4.6658 H 0 0 0 0 0 0 -4.7855 -0.6729 -1.1261 H 0 0 0 0 0 0 -2.7085 0.2089 -0.1383 H 0 0 0 0 0 0 -5.6207 -1.1008 -4.1626 H 0 0 0 0 0 0 -4.9138 -2.7216 -4.2175 H 0 0 0 0 0 0 -5.8127 -2.2030 -2.7920 H 0 0 0 0 0 0 5.1785 -9.0670 0.4523 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 21 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 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972752 > 58.8244 > 8.97422e-05 > 1 $$$$ ZINC03972774 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.6628 -1.0882 -5.1551 C 0 0 0 0 0 0 5.6692 -0.4737 -3.7707 C 0 0 0 0 0 0 6.6720 -0.8262 -2.8447 C 0 0 0 0 0 0 6.6756 -0.2551 -1.5578 C 0 0 0 0 0 0 5.6723 0.6611 -1.1890 C 0 0 0 0 0 0 4.6536 1.0035 -2.1029 C 0 0 0 0 0 0 4.6659 0.4450 -3.4000 C 0 0 0 0 0 0 3.6580 1.9034 -1.7297 N 0 0 0 0 0 0 2.5478 1.3936 -1.2937 C 0 0 0 0 0 0 1.4726 2.1985 -0.9009 N 0 0 0 0 0 0 0.3465 1.5523 -0.5086 C 0 0 0 0 0 0 -0.6725 2.1333 -0.1240 O 0 0 0 0 0 0 0.4585 0.1030 -0.5837 C 0 0 0 0 0 0 -0.5545 -0.7218 -0.2371 C 0 0 0 0 0 0 -0.5939 -2.1933 -0.3009 C 0 0 0 0 0 0 0.0664 -2.9357 -1.3052 C 0 0 0 0 0 0 0.0215 -4.3435 -1.3077 C 0 0 0 0 0 0 -0.6864 -5.0406 -0.2993 C 0 0 0 0 0 0 -1.3458 -4.2983 0.6978 C 0 0 0 0 0 0 -1.3014 -2.8909 0.6995 C 0 0 0 0 0 0 -0.7812 -6.4110 -0.2206 O 0 0 0 0 0 0 -0.1032 -7.1925 -1.2058 C 0 0 0 0 0 0 -0.2755 -8.7001 -0.9812 C 0 0 0 0 0 0 -0.9264 -9.0930 0.0130 O 0 0 0 0 0 0 2.0765 -0.3371 -1.0989 S 0 0 0 0 0 0 1.5564 3.6320 -0.8456 C 0 0 0 0 0 0 0.6219 4.4345 -1.5432 C 0 0 0 0 0 0 0.7088 5.8386 -1.4944 C 0 0 0 0 0 0 1.7300 6.4582 -0.7505 C 0 0 0 0 0 0 2.6666 5.6726 -0.0496 C 0 0 0 0 0 0 2.5781 4.2667 -0.0981 C 0 0 0 0 0 0 3.7719 6.3306 0.7496 C 0 0 0 0 0 0 5.0687 -2.0025 -5.1566 H 0 0 0 0 0 0 5.2364 -0.3996 -5.8850 H 0 0 0 0 0 0 6.6747 -1.3355 -5.4769 H 0 0 0 0 0 0 7.4417 -1.5341 -3.1169 H 0 0 0 0 0 0 7.4473 -0.5229 -0.8512 H 0 0 0 0 0 0 5.6832 1.0943 -0.1994 H 0 0 0 0 0 0 3.8973 0.7162 -4.1095 H 0 0 0 0 0 0 -1.4834 -0.2679 0.0828 H 0 0 0 0 0 0 0.5991 -2.4400 -2.1009 H 0 0 0 0 0 0 0.5358 -4.8713 -2.0961 H 0 0 0 0 0 0 -1.8874 -4.8265 1.4691 H 0 0 0 0 0 0 -1.8119 -2.3513 1.4834 H 0 0 0 0 0 0 -0.4856 -6.9586 -2.1998 H 0 0 0 0 0 0 0.9654 -6.9760 -1.1892 H 0 0 0 0 0 0 -0.1715 3.9760 -2.1162 H 0 0 0 0 0 0 -0.0118 6.4404 -2.0283 H 0 0 0 0 0 0 1.7889 7.5365 -0.7213 H 0 0 0 0 0 0 3.3029 3.6730 0.4405 H 0 0 0 0 0 0 4.7133 6.2752 0.2027 H 0 0 0 0 0 0 3.5487 7.3798 0.9449 H 0 0 0 0 0 0 3.9010 5.8292 1.7091 H 0 0 0 0 0 0 0.2636 -9.4472 -1.8283 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 21 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 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972774 > 53.0851 > 0.000110015 > 1 $$$$ ZINC03972779 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 11.9097 -2.0689 -0.7592 C 0 0 0 0 0 0 11.0402 -1.4579 0.3201 C 0 0 0 0 0 0 10.9916 -2.0378 1.6043 C 0 0 0 0 0 0 10.1875 -1.4632 2.6072 C 0 0 0 0 0 0 9.4234 -0.3143 2.3278 C 0 0 0 0 0 0 9.4511 0.2601 1.0396 C 0 0 0 0 0 0 10.2733 -0.3079 0.0419 C 0 0 0 0 0 0 8.6937 1.3965 0.7665 N 0 0 0 0 0 0 7.5224 1.2060 0.2427 C 0 0 0 0 0 0 6.6728 2.2704 -0.0757 N 0 0 0 0 0 0 5.4555 1.9419 -0.5788 C 0 0 0 0 0 0 4.6609 2.7856 -0.9934 O 0 0 0 0 0 0 5.2228 0.4993 -0.6127 C 0 0 0 0 0 0 4.0915 -0.1564 -0.9596 C 0 0 0 0 0 0 2.7362 0.3413 -1.2562 C 0 0 0 0 0 0 2.0169 -0.2571 -2.3109 C 0 0 0 0 0 0 0.7050 0.1574 -2.6096 C 0 0 0 0 0 0 0.0808 1.1730 -1.8621 C 0 0 0 0 0 0 0.8036 1.7823 -0.8081 C 0 0 0 0 0 0 2.1159 1.3661 -0.5086 C 0 0 0 0 0 0 -1.2079 1.5012 -2.2157 O 0 0 0 0 0 0 -1.9092 2.4491 -1.4092 C 0 0 0 0 0 0 -3.3698 2.6231 -1.8465 C 0 0 0 0 0 0 -3.8289 1.8700 -2.7348 O 0 0 0 0 0 0 6.6952 -0.3396 -0.1800 S 0 0 0 0 0 0 7.0716 3.6467 0.0510 C 0 0 0 0 0 0 8.2637 4.1164 -0.5525 C 0 0 0 0 0 0 8.6505 5.4634 -0.4188 C 0 0 0 0 0 0 7.8502 6.3595 0.3136 C 0 0 0 0 0 0 6.6580 5.9090 0.9141 C 0 0 0 0 0 0 6.2754 4.5586 0.7860 C 0 0 0 0 0 0 5.7827 6.8690 1.6926 C 0 0 0 0 0 0 11.3302 -2.7761 -1.3529 H 0 0 0 0 0 0 12.2996 -1.2986 -1.4251 H 0 0 0 0 0 0 12.7583 -2.5979 -0.3247 H 0 0 0 0 0 0 11.5739 -2.9202 1.8276 H 0 0 0 0 0 0 10.1579 -1.9023 3.5936 H 0 0 0 0 0 0 8.8136 0.1243 3.1047 H 0 0 0 0 0 0 10.3125 0.1401 -0.9407 H 0 0 0 0 0 0 4.1474 -1.2348 -0.9381 H 0 0 0 0 0 0 2.4647 -1.0435 -2.8995 H 0 0 0 0 0 0 0.1573 -0.3074 -3.4165 H 0 0 0 0 0 0 0.3679 2.5708 -0.2141 H 0 0 0 0 0 0 2.6356 1.8403 0.3096 H 0 0 0 0 0 0 -1.9167 2.1288 -0.3670 H 0 0 0 0 0 0 -1.4204 3.4222 -1.4654 H 0 0 0 0 0 0 8.8906 3.4463 -1.1225 H 0 0 0 0 0 0 9.5621 5.8103 -0.8823 H 0 0 0 0 0 0 8.1523 7.3925 0.4067 H 0 0 0 0 0 0 5.3560 4.2245 1.2461 H 0 0 0 0 0 0 5.9562 6.7545 2.7626 H 0 0 0 0 0 0 5.9897 7.9035 1.4180 H 0 0 0 0 0 0 4.7286 6.6737 1.4917 H 0 0 0 0 0 0 -4.0183 3.5185 -1.2597 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 21 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 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03972779 > 60.1752 > 0.000102064 > 1 $$$$ ZINC03972975 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.5611 9.3433 2.6449 C 0 0 0 0 0 0 -7.8891 9.0330 3.0414 O 0 0 0 0 0 0 -8.7702 8.5959 2.0772 C 0 0 0 0 0 0 -8.4474 8.4651 0.7039 C 0 0 0 0 0 0 -9.4127 8.0087 -0.2130 C 0 0 0 0 0 0 -10.7045 7.6731 0.2303 C 0 0 0 0 0 0 -11.0370 7.7798 1.5994 C 0 0 0 0 0 0 -10.0693 8.2574 2.5074 C 0 0 0 0 0 0 -12.3756 7.4067 2.0976 C 0 0 0 0 0 0 -12.9801 6.2923 1.8582 N 0 0 0 0 0 0 -12.3187 5.3213 1.1796 N 0 0 0 0 0 0 -12.8260 4.1389 0.8043 C 0 0 0 0 0 0 -13.9776 3.7813 1.0419 O 0 0 0 0 0 0 -11.8693 3.2100 0.0595 C 0 0 0 0 0 0 -10.6091 4.1009 -0.9195 S 0 0 0 0 0 0 -9.3755 2.8464 -1.0028 C 0 0 0 0 0 0 -9.5916 1.5360 -0.8406 N 0 0 0 0 0 0 -8.3477 0.9217 -0.9455 N 0 0 0 0 0 0 -7.4748 1.9051 -1.1821 C 0 0 0 0 0 0 -8.0770 3.1032 -1.2199 N 0 0 0 0 0 0 -7.4663 4.3627 -1.4114 C 0 0 0 0 0 0 -6.5736 4.8711 -0.4433 C 0 0 0 0 0 0 -5.9463 6.1155 -0.6456 C 0 0 0 0 0 0 -6.2106 6.8566 -1.8140 C 0 0 0 0 0 0 -7.1043 6.3537 -2.7798 C 0 0 0 0 0 0 -7.7315 5.1084 -2.5801 C 0 0 0 0 0 0 -5.9997 1.7087 -1.3202 C 0 0 0 0 0 0 -5.3484 1.6524 -0.0214 N 0 0 0 0 0 0 -4.0342 1.7486 0.2693 C 0 0 0 0 0 0 -3.0880 1.9480 -0.7619 C 0 0 0 0 0 0 -1.7165 2.0508 -0.4680 C 0 0 0 0 0 0 -1.2716 1.9566 0.8618 C 0 0 0 0 0 0 -2.1991 1.7599 1.9036 C 0 0 0 0 0 0 -3.5871 1.6549 1.6161 C 0 0 0 0 0 0 -4.4904 1.4626 2.6916 C 0 0 0 0 0 0 -4.0231 1.3736 4.0172 C 0 0 0 0 0 0 -2.6470 1.4762 4.2886 C 0 0 0 0 0 0 -1.7370 1.6695 3.2334 C 0 0 0 0 0 0 -6.0601 8.4749 2.2145 H 0 0 0 0 0 0 -6.5411 10.1652 1.9280 H 0 0 0 0 0 0 -5.9883 9.6545 3.5184 H 0 0 0 0 0 0 -7.4665 8.7096 0.3262 H 0 0 0 0 0 0 -9.1603 7.9135 -1.2592 H 0 0 0 0 0 0 -11.4398 7.3306 -0.4853 H 0 0 0 0 0 0 -10.3132 8.3503 3.5562 H 0 0 0 0 0 0 -12.8856 8.1328 2.7318 H 0 0 0 0 0 0 -11.3669 5.5366 0.9173 H 0 0 0 0 0 0 -12.4319 2.5427 -0.5940 H 0 0 0 0 0 0 -11.3841 2.5877 0.8117 H 0 0 0 0 0 0 -6.3579 4.3038 0.4516 H 0 0 0 0 0 0 -5.2586 6.4968 0.0954 H 0 0 0 0 0 0 -5.7262 7.8101 -1.9705 H 0 0 0 0 0 0 -7.3069 6.9216 -3.6766 H 0 0 0 0 0 0 -8.4138 4.7268 -3.3266 H 0 0 0 0 0 0 -5.5834 2.5125 -1.9278 H 0 0 0 0 0 0 -5.8204 0.7750 -1.8551 H 0 0 0 0 0 0 -5.9522 1.3195 0.7174 H 0 0 0 0 0 0 -3.3938 2.0197 -1.7941 H 0 0 0 0 0 0 -1.0041 2.1999 -1.2660 H 0 0 0 0 0 0 -0.2157 2.0354 1.0775 H 0 0 0 0 0 0 -5.5524 1.3816 2.5209 H 0 0 0 0 0 0 -4.7229 1.2254 4.8271 H 0 0 0 0 0 0 -2.2892 1.4065 5.3058 H 0 0 0 0 0 0 -0.6816 1.7476 3.4509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 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 48 1 0 0 0 14 49 1 0 0 0 15 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 2 0 0 0 19 20 1 0 0 0 19 27 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 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 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03972975 > 28.4677 > 7.45349e-05 > 1 $$$$ ZINC03972987 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.2004 9.3958 1.6611 C 0 0 0 0 0 0 -7.1045 8.8667 0.7029 O 0 0 0 0 0 0 -8.3787 8.5478 1.1171 C 0 0 0 0 0 0 -9.2384 7.9797 0.1571 C 0 0 0 0 0 0 -10.5584 7.6226 0.4914 C 0 0 0 0 0 0 -11.0403 7.8147 1.8059 C 0 0 0 0 0 0 -10.1894 8.4009 2.7652 C 0 0 0 0 0 0 -8.8690 8.7612 2.4291 C 0 0 0 0 0 0 -12.4145 7.4397 2.1979 C 0 0 0 0 0 0 -12.9974 6.3170 1.9450 N 0 0 0 0 0 0 -12.2973 5.3254 1.3396 N 0 0 0 0 0 0 -12.7899 4.1325 0.9761 C 0 0 0 0 0 0 -13.9484 3.7785 1.1846 O 0 0 0 0 0 0 -11.8096 3.1873 0.2857 C 0 0 0 0 0 0 -10.5822 4.0575 -0.7480 S 0 0 0 0 0 0 -9.3448 2.8070 -0.8350 C 0 0 0 0 0 0 -9.5390 1.5042 -0.5995 N 0 0 0 0 0 0 -8.2947 0.8960 -0.7357 N 0 0 0 0 0 0 -7.4445 1.8744 -1.0608 C 0 0 0 0 0 0 -8.0615 3.0632 -1.1274 N 0 0 0 0 0 0 -7.4771 4.3196 -1.3992 C 0 0 0 0 0 0 -6.5608 4.8842 -0.4863 C 0 0 0 0 0 0 -5.9786 6.1371 -0.7571 C 0 0 0 0 0 0 -6.3088 6.8282 -1.9389 C 0 0 0 0 0 0 -7.2206 6.2654 -2.8531 C 0 0 0 0 0 0 -7.8041 5.0118 -2.5850 C 0 0 0 0 0 0 -5.9749 1.6855 -1.2554 C 0 0 0 0 0 0 -5.2747 1.6381 0.0180 N 0 0 0 0 0 0 -3.9493 1.7222 0.2566 C 0 0 0 0 0 0 -3.0443 1.9326 -0.8088 C 0 0 0 0 0 0 -1.6614 2.0227 -0.5693 C 0 0 0 0 0 0 -1.1635 1.9044 0.7396 C 0 0 0 0 0 0 -2.0493 1.6961 1.8150 C 0 0 0 0 0 0 -3.4484 1.6039 1.5825 C 0 0 0 0 0 0 -4.3085 1.3982 2.6906 C 0 0 0 0 0 0 -3.7882 1.2839 3.9944 C 0 0 0 0 0 0 -2.4017 1.3744 4.2112 C 0 0 0 0 0 0 -1.5341 1.5807 3.1232 C 0 0 0 0 0 0 -6.5507 10.3508 2.0549 H 0 0 0 0 0 0 -6.0409 8.6998 2.4858 H 0 0 0 0 0 0 -5.2350 9.5697 1.1859 H 0 0 0 0 0 0 -8.8795 7.8182 -0.8491 H 0 0 0 0 0 0 -11.1999 7.2051 -0.2723 H 0 0 0 0 0 0 -10.5425 8.5669 3.7732 H 0 0 0 0 0 0 -8.2519 9.1999 3.1980 H 0 0 0 0 0 0 -12.9785 8.1788 2.7681 H 0 0 0 0 0 0 -11.3354 5.5364 1.1138 H 0 0 0 0 0 0 -12.3550 2.4683 -0.3264 H 0 0 0 0 0 0 -11.3022 2.6230 1.0685 H 0 0 0 0 0 0 -6.3000 4.3591 0.4220 H 0 0 0 0 0 0 -5.2842 6.5731 -0.0535 H 0 0 0 0 0 0 -5.8673 7.7944 -2.1382 H 0 0 0 0 0 0 -7.4756 6.7976 -3.7582 H 0 0 0 0 0 0 -8.5064 4.5871 -3.2883 H 0 0 0 0 0 0 -5.5854 2.4881 -1.8820 H 0 0 0 0 0 0 -5.8118 0.7501 -1.7925 H 0 0 0 0 0 0 -5.8526 1.3130 0.7806 H 0 0 0 0 0 0 -3.3912 2.0240 -1.8263 H 0 0 0 0 0 0 -0.9812 2.1814 -1.3931 H 0 0 0 0 0 0 -0.0993 1.9739 0.9134 H 0 0 0 0 0 0 -5.3769 1.3253 2.5617 H 0 0 0 0 0 0 -4.4555 1.1252 4.8293 H 0 0 0 0 0 0 -2.0032 1.2853 5.2116 H 0 0 0 0 0 0 -0.4703 1.6492 3.2986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 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 48 1 0 0 0 14 49 1 0 0 0 15 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 2 0 0 0 19 20 1 0 0 0 19 27 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 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 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03972987 > 27.5209 > 9.16465e-05 > 1 $$$$ ZINC03973066 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.2010 0.6724 2.0695 C 0 0 0 0 0 0 4.1205 -0.0758 1.2877 C 0 0 0 0 0 0 2.8633 0.1963 1.8914 O 0 0 0 0 0 0 1.7375 -0.3688 1.3339 C 0 0 0 0 0 0 0.5188 -0.1525 2.0060 C 0 0 0 0 0 0 -0.6864 -0.6676 1.4950 C 0 0 0 0 0 0 -0.6923 -1.4154 0.2977 C 0 0 0 0 0 0 0.5261 -1.6566 -0.3678 C 0 0 0 0 0 0 1.7320 -1.1324 0.1398 C 0 0 0 0 0 0 -1.9524 -1.9584 -0.2428 C 0 0 0 0 0 0 -3.0182 -1.2701 -0.4728 N 0 0 0 0 0 0 -2.9414 0.0852 -0.4289 N 0 0 0 0 0 0 -3.9825 0.9211 -0.3187 C 0 0 0 0 0 0 -5.1451 0.5281 -0.2161 O 0 0 0 0 0 0 -3.6595 2.4297 -0.3227 C 0 0 1 0 0 0 -3.2542 2.6709 -1.3055 H 0 0 0 0 0 0 -4.9279 3.2859 -0.1507 C 0 0 0 0 0 0 -2.4374 2.9070 0.9546 S 0 0 0 0 0 0 -0.9129 2.6630 0.0928 C 0 0 0 0 0 0 -0.7703 1.9635 -1.0400 N 0 0 0 0 0 0 0.5811 1.9895 -1.3507 N 0 0 0 0 0 0 1.1644 2.7078 -0.3815 C 0 0 0 0 0 0 0.2690 3.1355 0.5202 N 0 0 0 0 0 0 0.5236 3.9233 1.6646 C 0 0 0 0 0 0 -0.0062 5.2285 1.7554 C 0 0 0 0 0 0 0.2564 6.0197 2.8905 C 0 0 0 0 0 0 1.0515 5.5114 3.9361 C 0 0 0 0 0 0 1.5844 4.2109 3.8470 C 0 0 0 0 0 0 1.3220 3.4177 2.7135 C 0 0 0 0 0 0 2.6310 3.0090 -0.3089 C 0 0 0 0 0 0 3.3764 2.4330 -1.4157 N 0 0 0 0 0 0 4.7084 2.3965 -1.5895 C 0 0 0 0 0 0 5.5908 3.0362 -0.6916 C 0 0 0 0 0 0 6.9829 2.9607 -0.8896 C 0 0 0 0 0 0 7.5050 2.2490 -1.9883 C 0 0 0 0 0 0 6.6255 1.6117 -2.8865 C 0 0 0 0 0 0 5.2335 1.6867 -2.6876 C 0 0 0 0 0 0 9.0024 2.1661 -2.2005 C 0 0 0 0 0 0 5.0110 1.7454 2.0679 H 0 0 0 0 0 0 5.2358 0.3380 3.1063 H 0 0 0 0 0 0 6.1839 0.5071 1.6278 H 0 0 0 0 0 0 4.3253 -1.1474 1.3039 H 0 0 0 0 0 0 4.1305 0.2547 0.2492 H 0 0 0 0 0 0 0.5052 0.4162 2.9239 H 0 0 0 0 0 0 -1.6113 -0.4877 2.0257 H 0 0 0 0 0 0 0.5388 -2.2276 -1.2850 H 0 0 0 0 0 0 2.6385 -1.3231 -0.4135 H 0 0 0 0 0 0 -1.9824 -3.0287 -0.4489 H 0 0 0 0 0 0 -2.0082 0.4746 -0.5116 H 0 0 0 0 0 0 -5.6659 3.0595 -0.9216 H 0 0 0 0 0 0 -4.6975 4.3487 -0.2189 H 0 0 0 0 0 0 -5.3968 3.1060 0.8175 H 0 0 0 0 0 0 -0.6188 5.6258 0.9585 H 0 0 0 0 0 0 -0.1546 7.0167 2.9600 H 0 0 0 0 0 0 1.2505 6.1188 4.8078 H 0 0 0 0 0 0 2.1932 3.8198 4.6497 H 0 0 0 0 0 0 1.7372 2.4222 2.6571 H 0 0 0 0 0 0 2.7685 4.0909 -0.3008 H 0 0 0 0 0 0 3.0236 2.6190 0.6298 H 0 0 0 0 0 0 2.7767 1.9569 -2.0812 H 0 0 0 0 0 0 5.2169 3.5887 0.1568 H 0 0 0 0 0 0 7.6464 3.4532 -0.1938 H 0 0 0 0 0 0 7.0127 1.0622 -3.7322 H 0 0 0 0 0 0 4.5750 1.1908 -3.3856 H 0 0 0 0 0 0 9.5010 3.0551 -1.8130 H 0 0 0 0 0 0 9.4076 1.2934 -1.6880 H 0 0 0 0 0 0 9.2415 2.0837 -3.2612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 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 17 1 0 0 0 15 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 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 2 0 0 0 22 23 1 0 0 0 22 30 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 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 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 M END > ZINC03973066 > 15_R_18_13_17_16 > 9.51055 > 6.42257e-05 > 1 > 15_R_18_13_17_16 $$$$ ZINC03973079 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -0.0612 14.2607 7.4517 C 0 0 0 0 0 0 0.3540 13.2516 6.4011 C 0 0 0 0 0 0 -0.3912 13.1195 5.2122 C 0 0 0 0 0 0 -0.0067 12.1797 4.2366 C 0 0 0 0 0 0 1.1236 11.3632 4.4399 C 0 0 0 0 0 0 1.8683 11.4954 5.6327 C 0 0 0 0 0 0 1.4841 12.4353 6.6087 C 0 0 0 0 0 0 1.4616 10.4742 3.4903 N 0 0 0 0 0 0 2.5917 9.5611 3.4731 C 0 0 0 0 0 0 2.5594 8.6339 2.2964 C 0 0 0 0 0 0 1.7788 8.7910 1.2193 N 0 0 0 0 0 0 2.0228 7.6869 0.4111 N 0 0 0 0 0 0 2.9363 6.9472 1.0507 C 0 0 0 0 0 0 3.2804 7.5083 2.2190 N 0 0 0 0 0 0 4.1832 7.0122 3.1818 C 0 0 0 0 0 0 3.8459 5.8750 3.9456 C 0 0 0 0 0 0 4.7397 5.3911 4.9201 C 0 0 0 0 0 0 5.9704 6.0425 5.1329 C 0 0 0 0 0 0 6.3088 7.1776 4.3701 C 0 0 0 0 0 0 5.4165 7.6638 3.3948 C 0 0 0 0 0 0 3.6092 5.4155 0.4833 S 0 0 0 0 0 0 2.8193 5.2708 -1.1622 C 0 0 1 0 0 0 2.7323 6.2643 -1.6020 H 0 0 0 0 0 0 3.7447 4.4597 -2.0874 C 0 0 0 0 0 0 1.4031 4.6595 -1.1346 C 0 0 0 0 0 0 0.9224 4.1946 -2.1684 O 0 0 0 0 0 0 0.7448 4.6474 0.0354 N 0 0 0 0 0 0 -0.4394 4.0152 0.2396 N 0 0 0 0 0 0 -0.9832 4.0381 1.4071 C 0 0 0 0 0 0 -0.4959 4.8036 2.5719 C 0 0 0 0 0 0 -0.4501 6.2135 2.4977 C 0 0 0 0 0 0 -0.0558 6.9771 3.6119 C 0 0 0 0 0 0 0.3172 6.3374 4.8065 C 0 0 0 0 0 0 0.2874 4.9328 4.8882 C 0 0 0 0 0 0 -0.1212 4.1586 3.7800 C 0 0 0 0 0 0 -0.1471 2.6433 3.9125 C 0 0 0 0 0 0 -0.7621 13.8070 8.1528 H 0 0 0 0 0 0 0.8030 14.6185 8.0122 H 0 0 0 0 0 0 -0.5441 15.1240 6.9930 H 0 0 0 0 0 0 -1.2612 13.7368 5.0417 H 0 0 0 0 0 0 -0.5906 12.0933 3.3318 H 0 0 0 0 0 0 2.7385 10.8844 5.8168 H 0 0 0 0 0 0 2.0618 12.5255 7.5169 H 0 0 0 0 0 0 0.9282 10.4542 2.6272 H 0 0 0 0 0 0 2.5909 8.9685 4.3889 H 0 0 0 0 0 0 3.5210 10.1311 3.4470 H 0 0 0 0 0 0 2.9042 5.3698 3.7845 H 0 0 0 0 0 0 4.4819 4.5180 5.5021 H 0 0 0 0 0 0 6.6575 5.6685 5.8790 H 0 0 0 0 0 0 7.2555 7.6733 4.5311 H 0 0 0 0 0 0 5.6847 8.5319 2.8096 H 0 0 0 0 0 0 3.8537 3.4331 -1.7361 H 0 0 0 0 0 0 3.3555 4.4210 -3.1059 H 0 0 0 0 0 0 4.7381 4.9048 -2.1367 H 0 0 0 0 0 0 1.1686 5.0701 0.8468 H 0 0 0 0 0 0 -1.8812 3.4381 1.5570 H 0 0 0 0 0 0 -0.7378 6.7202 1.5857 H 0 0 0 0 0 0 -0.0450 8.0561 3.5475 H 0 0 0 0 0 0 0.6194 6.9258 5.6614 H 0 0 0 0 0 0 0.5720 4.4534 5.8141 H 0 0 0 0 0 0 0.4621 2.1792 3.1358 H 0 0 0 0 0 0 0.2428 2.3190 4.8776 H 0 0 0 0 0 0 -1.1672 2.2689 3.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03973079 > 22_S_21_25_24_23 > 18.9279 > 9.79546e-05 > 1 > 22_S_21_25_24_23 $$$$ ZINC03973095 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.8407 -9.7633 8.5962 C 0 0 0 0 0 0 -1.5955 -8.9028 7.3741 C 0 0 0 0 0 0 -1.2682 -7.5400 7.5211 C 0 0 0 0 0 0 -1.0431 -6.7395 6.3846 C 0 0 0 0 0 0 -1.1446 -7.2919 5.0920 C 0 0 0 0 0 0 -1.4752 -8.6572 4.9464 C 0 0 0 0 0 0 -1.6998 -9.4582 6.0829 C 0 0 0 0 0 0 -0.9284 -6.4965 4.0302 N 0 0 0 0 0 0 -0.9918 -6.8477 2.6205 C 0 0 0 0 0 0 -0.9373 -5.6345 1.7500 C 0 0 0 0 0 0 0.1945 -5.0492 1.3483 N 0 0 0 0 0 0 -0.1945 -3.9299 0.6219 N 0 0 0 0 0 0 -1.5305 -3.9064 0.6597 C 0 0 0 0 0 0 -2.0204 -4.9625 1.3292 N 0 0 0 0 0 0 -3.3733 -5.2921 1.5619 C 0 0 0 0 0 0 -3.8975 -5.2641 2.8723 C 0 0 0 0 0 0 -5.2494 -5.5852 3.0978 C 0 0 0 0 0 0 -6.0810 -5.9356 2.0164 C 0 0 0 0 0 0 -5.5603 -5.9643 0.7078 C 0 0 0 0 0 0 -4.2081 -5.6434 0.4797 C 0 0 0 0 0 0 -2.4848 -2.6020 -0.0576 S 0 0 0 0 0 0 -3.3417 -1.9635 1.4286 C 0 0 2 0 0 0 -4.1057 -2.6947 1.6894 H 0 0 0 0 0 0 -4.0737 -0.6516 1.1108 C 0 0 0 0 0 0 -2.4574 -1.7996 2.6752 C 0 0 0 0 0 0 -2.9286 -2.0359 3.7862 O 0 0 0 0 0 0 -1.1899 -1.4125 2.4776 N 0 0 0 0 0 0 -0.2483 -1.3262 3.4505 N 0 0 0 0 0 0 0.9666 -1.0514 3.1167 C 0 0 0 0 0 0 1.4202 -0.6984 1.7544 C 0 0 0 0 0 0 0.8378 0.4102 1.0970 C 0 0 0 0 0 0 1.2455 0.7725 -0.2002 C 0 0 0 0 0 0 2.2471 0.0309 -0.8514 C 0 0 0 0 0 0 2.8408 -1.0681 -0.2036 C 0 0 0 0 0 0 2.4374 -1.4387 1.0976 C 0 0 0 0 0 0 3.0930 -2.6458 1.7518 C 0 0 0 0 0 0 -2.8941 -9.7290 8.8749 H 0 0 0 0 0 0 -1.5694 -10.8016 8.4029 H 0 0 0 0 0 0 -1.2493 -9.4142 9.4432 H 0 0 0 0 0 0 -1.1892 -7.1001 8.5045 H 0 0 0 0 0 0 -0.7962 -5.6963 6.5182 H 0 0 0 0 0 0 -1.5596 -9.1092 3.9702 H 0 0 0 0 0 0 -1.9527 -10.5007 5.9567 H 0 0 0 0 0 0 -0.6074 -5.5529 4.2076 H 0 0 0 0 0 0 -1.9025 -7.4082 2.4070 H 0 0 0 0 0 0 -0.1496 -7.4945 2.3712 H 0 0 0 0 0 0 -3.2699 -4.9865 3.7084 H 0 0 0 0 0 0 -5.6464 -5.5586 4.1025 H 0 0 0 0 0 0 -7.1190 -6.1806 2.1916 H 0 0 0 0 0 0 -6.1992 -6.2312 -0.1217 H 0 0 0 0 0 0 -3.8161 -5.6638 -0.5274 H 0 0 0 0 0 0 -4.5996 -0.2711 1.9879 H 0 0 0 0 0 0 -3.3790 0.1200 0.7778 H 0 0 0 0 0 0 -4.8127 -0.7990 0.3233 H 0 0 0 0 0 0 -0.8529 -1.2818 1.5320 H 0 0 0 0 0 0 1.7288 -1.0903 3.8953 H 0 0 0 0 0 0 0.0742 0.9925 1.5937 H 0 0 0 0 0 0 0.7922 1.6196 -0.6944 H 0 0 0 0 0 0 2.5614 0.3038 -1.8487 H 0 0 0 0 0 0 3.6061 -1.6325 -0.7168 H 0 0 0 0 0 0 2.3394 -3.3637 2.0774 H 0 0 0 0 0 0 3.7567 -3.1635 1.0592 H 0 0 0 0 0 0 3.6797 -2.3417 2.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 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 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03973095 > 22_R_21_25_24_23 > 19.915 > 6.6549e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC03973118 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.5754 8.3066 -5.4197 C 0 0 0 0 0 0 -1.6371 6.8103 -5.1078 C 0 0 0 0 0 0 -0.4797 6.4597 -4.3592 O 0 0 0 0 0 0 -0.3850 5.1637 -3.9012 C 0 0 0 0 0 0 0.6855 4.8639 -3.0340 C 0 0 0 0 0 0 0.8483 3.5672 -2.5074 C 0 0 0 0 0 0 -0.0643 2.5480 -2.8522 C 0 0 0 0 0 0 -1.1243 2.8352 -3.7317 C 0 0 0 0 0 0 -1.2895 4.1309 -4.2495 C 0 0 0 0 0 0 0.0741 1.2443 -2.3260 N 0 0 0 0 0 0 0.3382 0.1014 -2.9952 C 0 0 0 0 0 0 0.3095 -0.9401 -2.1470 N 0 0 0 0 0 0 0.0259 -0.4328 -0.8883 N 0 0 0 0 0 0 -0.1040 0.8857 -1.0455 C 0 0 0 0 0 0 -0.4227 2.0313 0.2592 S 0 0 0 0 0 0 -1.4234 0.9953 1.3780 C 0 0 0 0 0 0 -2.9312 1.1737 1.2075 C 0 0 0 0 0 0 -3.6315 1.3125 2.2106 O 0 0 0 0 0 0 -3.4238 1.1429 -0.0401 N 0 0 0 0 0 0 -4.7127 1.4266 -0.3565 N 0 0 0 0 0 0 -5.1377 1.2222 -1.5595 C 0 0 0 0 0 0 -4.4287 0.4629 -2.6202 C 0 0 0 0 0 0 -3.9245 -0.8164 -2.2725 C 0 0 0 0 0 0 -3.2480 -1.6192 -3.2071 C 0 0 0 0 0 0 -3.0769 -1.1583 -4.5207 C 0 0 0 0 0 0 -3.5714 0.1057 -4.8849 C 0 0 0 0 0 0 -4.2555 0.9320 -3.9605 C 0 0 0 0 0 0 -4.7278 2.2813 -4.4589 C 0 0 0 0 0 0 -5.6716 2.8740 -3.8967 O 0 0 0 0 0 0 0.6367 -0.0649 -4.4249 C 0 0 0 0 0 0 1.3009 0.9343 -5.1745 C 0 0 0 0 0 0 1.5626 0.7475 -6.5461 C 0 0 0 0 0 0 1.1739 -0.4459 -7.1827 C 0 0 0 0 0 0 0.5292 -1.4552 -6.4440 C 0 0 0 0 0 0 0.2675 -1.2651 -5.0732 C 0 0 0 0 0 0 -0.6849 8.5471 -5.9999 H 0 0 0 0 0 0 -2.4480 8.6174 -5.9942 H 0 0 0 0 0 0 -1.5506 8.8931 -4.5014 H 0 0 0 0 0 0 -1.6752 6.2429 -6.0391 H 0 0 0 0 0 0 -2.5431 6.5911 -4.5393 H 0 0 0 0 0 0 1.3789 5.6450 -2.7613 H 0 0 0 0 0 0 1.6659 3.3633 -1.8321 H 0 0 0 0 0 0 -1.8285 2.0702 -4.0190 H 0 0 0 0 0 0 -2.1322 4.2945 -4.9078 H 0 0 0 0 0 0 -1.1717 -0.0614 1.3091 H 0 0 0 0 0 0 -1.1718 1.2925 2.3959 H 0 0 0 0 0 0 -2.8196 0.9809 -0.8315 H 0 0 0 0 0 0 -6.1181 1.6243 -1.8176 H 0 0 0 0 0 0 -4.0670 -1.1955 -1.2705 H 0 0 0 0 0 0 -2.8679 -2.5872 -2.9159 H 0 0 0 0 0 0 -2.5684 -1.7659 -5.2539 H 0 0 0 0 0 0 -3.4309 0.4592 -5.8972 H 0 0 0 0 0 0 1.6165 1.8551 -4.7094 H 0 0 0 0 0 0 2.0567 1.5253 -7.1100 H 0 0 0 0 0 0 1.3678 -0.5852 -8.2363 H 0 0 0 0 0 0 0.2287 -2.3728 -6.9282 H 0 0 0 0 0 0 -0.2308 -2.0435 -4.5131 H 0 0 0 0 0 0 -4.1448 2.7709 -5.4527 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973118 > 19.9037 > 6.43666e-05 > 1 $$$$ ZINC03973123 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.9953 16.7163 -3.2461 C 0 0 0 0 0 0 2.2804 15.9088 -3.0562 C 0 0 0 0 0 0 1.9239 14.5876 -2.6808 O 0 0 0 0 0 0 2.9327 13.6956 -2.3883 C 0 0 0 0 0 0 2.5473 12.4309 -1.9002 C 0 0 0 0 0 0 3.5102 11.4557 -1.5808 C 0 0 0 0 0 0 4.8799 11.7392 -1.7393 C 0 0 0 0 0 0 5.2792 13.0011 -2.2243 C 0 0 0 0 0 0 4.3135 13.9734 -2.5495 C 0 0 0 0 0 0 5.8594 10.7744 -1.4222 N 0 0 0 0 0 0 6.6223 10.7233 -0.3157 C 0 0 0 0 0 0 7.5461 9.7566 -0.4320 N 0 0 0 0 0 0 7.3295 9.1430 -1.6602 N 0 0 0 0 0 0 6.2967 9.7849 -2.2115 C 0 0 0 0 0 0 5.6036 9.4279 -3.7989 S 0 0 0 0 0 0 6.0720 7.6659 -3.9472 C 0 0 0 0 0 0 5.3755 6.7011 -2.9803 C 0 0 0 0 0 0 5.7352 5.5245 -2.9477 O 0 0 0 0 0 0 4.3756 7.1915 -2.2335 N 0 0 0 0 0 0 3.7717 6.5361 -1.2170 N 0 0 0 0 0 0 2.9463 7.2380 -0.5218 C 0 0 0 0 0 0 2.2401 6.7243 0.6746 C 0 0 0 0 0 0 2.2052 5.3196 0.8709 C 0 0 0 0 0 0 1.5049 4.7465 1.9474 C 0 0 0 0 0 0 0.8186 5.5730 2.8501 C 0 0 0 0 0 0 0.8515 6.9683 2.6782 C 0 0 0 0 0 0 1.5648 7.5703 1.6137 C 0 0 0 0 0 0 1.5690 9.0847 1.5566 C 0 0 0 0 0 0 2.5083 9.6975 1.0024 O 0 0 0 0 0 0 6.5284 11.6068 0.8434 C 0 0 0 0 0 0 5.2893 11.8275 1.4823 C 0 0 0 0 0 0 5.2062 12.6864 2.5944 C 0 0 0 0 0 0 6.3625 13.3303 3.0761 C 0 0 0 0 0 0 7.6039 13.1089 2.4476 C 0 0 0 0 0 0 7.6862 12.2470 1.3354 C 0 0 0 0 0 0 0.4154 16.7431 -2.3232 H 0 0 0 0 0 0 1.2167 17.7433 -3.5354 H 0 0 0 0 0 0 0.3693 16.2737 -4.0210 H 0 0 0 0 0 0 2.8945 16.3725 -2.2824 H 0 0 0 0 0 0 2.8490 15.8988 -3.9872 H 0 0 0 0 0 0 1.5014 12.2044 -1.7495 H 0 0 0 0 0 0 3.1870 10.5033 -1.1888 H 0 0 0 0 0 0 6.3282 13.2267 -2.3462 H 0 0 0 0 0 0 4.6587 14.9261 -2.9180 H 0 0 0 0 0 0 7.1508 7.5634 -3.8283 H 0 0 0 0 0 0 5.8420 7.3384 -4.9603 H 0 0 0 0 0 0 4.1149 8.1616 -2.3344 H 0 0 0 0 0 0 2.7428 8.2621 -0.8302 H 0 0 0 0 0 0 2.7127 4.6622 0.1796 H 0 0 0 0 0 0 1.4905 3.6745 2.0729 H 0 0 0 0 0 0 0.2725 5.1458 3.6777 H 0 0 0 0 0 0 0.3329 7.6046 3.3819 H 0 0 0 0 0 0 4.3957 11.3253 1.1341 H 0 0 0 0 0 0 4.2495 12.8350 3.0758 H 0 0 0 0 0 0 6.2949 13.9841 3.9330 H 0 0 0 0 0 0 8.4932 13.5937 2.8219 H 0 0 0 0 0 0 8.6381 12.0684 0.8567 H 0 0 0 0 0 0 0.6273 9.7013 2.1016 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973123 > 16.3333 > 0.000120669 > 1 $$$$ ZINC03973131 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.0365 6.7845 2.2021 C 0 0 0 0 0 0 1.9014 6.0399 0.8728 C 0 0 0 0 0 0 1.2244 4.8172 1.1160 O 0 0 0 0 0 0 0.9934 3.9707 0.0534 C 0 0 0 0 0 0 0.3292 2.7589 0.3309 C 0 0 0 0 0 0 0.0470 1.8360 -0.6935 C 0 0 0 0 0 0 0.4381 2.1156 -2.0171 C 0 0 0 0 0 0 1.1063 3.3219 -2.3090 C 0 0 0 0 0 0 1.3810 4.2457 -1.2822 C 0 0 0 0 0 0 0.1752 1.1981 -3.0556 N 0 0 0 0 0 0 1.0295 0.3052 -3.5870 C 0 0 0 0 0 0 0.4681 -0.3055 -4.6415 N 0 0 0 0 0 0 -0.8130 0.2174 -4.7694 N 0 0 0 0 0 0 -0.9439 1.1158 -3.7882 C 0 0 0 0 0 0 -2.3711 2.1110 -3.4939 S 0 0 0 0 0 0 -3.5393 1.3385 -4.6636 C 0 0 0 0 0 0 -4.9965 1.5798 -4.2836 C 0 0 0 0 0 0 -5.8117 1.9440 -5.1306 O 0 0 0 0 0 0 -5.2986 1.3480 -2.9998 N 0 0 0 0 0 0 -6.5261 1.4639 -2.4301 N 0 0 0 0 0 0 -6.6399 1.1711 -1.1780 C 0 0 0 0 0 0 -5.5148 0.7888 -0.3052 C 0 0 0 0 0 0 -5.5181 -0.4710 0.3284 C 0 0 0 0 0 0 -4.4041 -0.8830 1.0875 C 0 0 0 0 0 0 -3.2801 -0.0403 1.2302 C 0 0 0 0 0 0 -3.3026 1.2387 0.6340 C 0 0 0 0 0 0 -4.4112 1.6531 -0.1279 C 0 0 0 0 0 0 -2.0689 -0.5045 1.9921 C 0 0 0 0 0 0 -1.0599 0.2348 2.0153 O 0 0 0 0 0 0 2.3963 0.0348 -3.1438 C 0 0 0 0 0 0 2.6904 -0.1769 -1.7785 C 0 0 0 0 0 0 4.0141 -0.4244 -1.3664 C 0 0 0 0 0 0 5.0523 -0.4672 -2.3169 C 0 0 0 0 0 0 4.7651 -0.2665 -3.6811 C 0 0 0 0 0 0 3.4404 -0.0179 -4.0924 C 0 0 0 0 0 0 2.5525 7.7350 2.0692 H 0 0 0 0 0 0 1.0561 6.9889 2.6330 H 0 0 0 0 0 0 2.5999 6.1913 2.9227 H 0 0 0 0 0 0 2.8915 5.8502 0.4557 H 0 0 0 0 0 0 1.3401 6.6513 0.1646 H 0 0 0 0 0 0 0.0304 2.5189 1.3434 H 0 0 0 0 0 0 -0.4589 0.9131 -0.4404 H 0 0 0 0 0 0 1.4097 3.5423 -3.3216 H 0 0 0 0 0 0 1.8924 5.1578 -1.5451 H 0 0 0 0 0 0 -3.3445 1.7067 -5.6709 H 0 0 0 0 0 0 -3.3972 0.2580 -4.6809 H 0 0 0 0 0 0 -4.5555 1.0671 -2.3720 H 0 0 0 0 0 0 -7.6348 1.1865 -0.7324 H 0 0 0 0 0 0 -6.3540 -1.1441 0.2088 H 0 0 0 0 0 0 -4.3874 -1.8589 1.5527 H 0 0 0 0 0 0 -2.4522 1.8933 0.7597 H 0 0 0 0 0 0 -4.3979 2.6294 -0.5913 H 0 0 0 0 0 0 1.9010 -0.1604 -1.0395 H 0 0 0 0 0 0 4.2258 -0.5854 -0.3187 H 0 0 0 0 0 0 6.0663 -0.6604 -1.9983 H 0 0 0 0 0 0 5.5588 -0.3062 -4.4126 H 0 0 0 0 0 0 3.2183 0.1317 -5.1394 H 0 0 0 0 0 0 -2.1043 -1.6218 2.5520 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 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 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973131 > 19.2633 > 7.23505e-05 > 1 $$$$ ZINC03973133 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.4535 7.2177 -4.3235 C 0 0 0 0 0 0 1.5737 5.8268 -3.6984 C 0 0 0 0 0 0 1.3177 5.9397 -2.3061 O 0 0 0 0 0 0 1.3201 4.7921 -1.5449 C 0 0 0 0 0 0 0.9728 4.9308 -0.1864 C 0 0 0 0 0 0 0.9476 3.8144 0.6704 C 0 0 0 0 0 0 1.2741 2.5370 0.1710 C 0 0 0 0 0 0 1.6253 2.3857 -1.1861 C 0 0 0 0 0 0 1.6485 3.5053 -2.0401 C 0 0 0 0 0 0 1.2630 1.4149 1.0280 N 0 0 0 0 0 0 2.3166 0.6706 1.4163 C 0 0 0 0 0 0 1.9068 -0.3478 2.1855 N 0 0 0 0 0 0 0.5265 -0.2390 2.2925 N 0 0 0 0 0 0 0.1839 0.8316 1.5720 C 0 0 0 0 0 0 -1.4624 1.4176 1.3273 S 0 0 0 0 0 0 -2.3762 0.1121 2.2229 C 0 0 0 0 0 0 -3.8989 0.2492 2.1826 C 0 0 0 0 0 0 -4.5914 -0.5522 2.8066 O 0 0 0 0 0 0 -4.4010 1.2550 1.4500 N 0 0 0 0 0 0 -5.7193 1.5202 1.2882 N 0 0 0 0 0 0 -6.0142 2.5284 0.5458 C 0 0 0 0 0 0 -7.3973 2.9436 0.2680 C 0 0 0 0 0 0 -8.5096 2.2545 0.8036 C 0 0 0 0 0 0 -9.8204 2.6847 0.5106 C 0 0 0 0 0 0 -10.0414 3.8059 -0.3190 C 0 0 0 0 0 0 -8.9288 4.4915 -0.8510 C 0 0 0 0 0 0 -7.6178 4.0651 -0.5609 C 0 0 0 0 0 0 -11.4401 4.2656 -0.6334 C 0 0 0 0 0 0 -11.5887 5.2638 -1.3739 O 0 0 0 0 0 0 3.7217 0.8831 1.0648 C 0 0 0 0 0 0 4.2956 2.1744 1.0830 C 0 0 0 0 0 0 5.6463 2.3588 0.7277 C 0 0 0 0 0 0 6.4346 1.2527 0.3566 C 0 0 0 0 0 0 5.8726 -0.0383 0.3443 C 0 0 0 0 0 0 4.5213 -0.2214 0.6983 C 0 0 0 0 0 0 0.4544 7.6271 -4.1718 H 0 0 0 0 0 0 2.1694 7.9087 -3.8784 H 0 0 0 0 0 0 1.6420 7.1821 -5.3964 H 0 0 0 0 0 0 2.5766 5.4329 -3.8702 H 0 0 0 0 0 0 0.8548 5.1518 -4.1656 H 0 0 0 0 0 0 0.7184 5.9075 0.1991 H 0 0 0 0 0 0 0.6741 3.9438 1.7078 H 0 0 0 0 0 0 1.8796 1.4112 -1.5776 H 0 0 0 0 0 0 1.9226 3.3497 -3.0720 H 0 0 0 0 0 0 -2.1167 -0.8606 1.8041 H 0 0 0 0 0 0 -2.0617 0.1047 3.2669 H 0 0 0 0 0 0 -3.7564 1.8691 0.9739 H 0 0 0 0 0 0 -5.2183 3.1187 0.0887 H 0 0 0 0 0 0 -8.3691 1.3935 1.4407 H 0 0 0 0 0 0 -10.6732 2.1600 0.9180 H 0 0 0 0 0 0 -9.0995 5.3496 -1.4857 H 0 0 0 0 0 0 -6.7882 4.6109 -0.9839 H 0 0 0 0 0 0 3.7038 3.0295 1.3747 H 0 0 0 0 0 0 6.0778 3.3494 0.7431 H 0 0 0 0 0 0 7.4714 1.3936 0.0864 H 0 0 0 0 0 0 6.4771 -0.8895 0.0657 H 0 0 0 0 0 0 4.0929 -1.2141 0.6911 H 0 0 0 0 0 0 -12.4041 3.6350 -0.1453 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 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 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973133 > 24.7451 > 7.81635e-05 > 1 $$$$ ZINC03973140 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -12.5965 -0.2522 2.5519 C 0 0 0 0 0 0 -11.8249 -0.2656 1.2313 C 0 0 0 0 0 0 -11.1883 0.9942 1.0732 O 0 0 0 0 0 0 -10.4396 1.2120 -0.0620 C 0 0 0 0 0 0 -9.8400 2.4804 -0.1928 C 0 0 0 0 0 0 -9.0576 2.7969 -1.3191 C 0 0 0 0 0 0 -8.8634 1.8369 -2.3335 C 0 0 0 0 0 0 -9.4580 0.5640 -2.2135 C 0 0 0 0 0 0 -10.2418 0.2521 -1.0859 C 0 0 0 0 0 0 -8.0883 2.1514 -3.4714 N 0 0 0 0 0 0 -8.5075 2.2404 -4.7490 C 0 0 0 0 0 0 -7.4718 2.5009 -5.5591 N 0 0 0 0 0 0 -6.3441 2.5873 -4.7542 N 0 0 0 0 0 0 -6.7637 2.3630 -3.5073 C 0 0 0 0 0 0 -5.7302 2.3181 -2.0764 S 0 0 0 0 0 0 -4.1335 2.7435 -2.8582 C 0 0 0 0 0 0 -2.9515 2.8210 -1.8917 C 0 0 0 0 0 0 -1.8614 3.2248 -2.2910 O 0 0 0 0 0 0 -3.1693 2.4398 -0.6250 N 0 0 0 0 0 0 -2.2269 2.4385 0.3476 N 0 0 0 0 0 0 -2.5338 2.1591 1.5707 C 0 0 0 0 0 0 -3.9509 1.8395 2.0163 C 0 0 0 0 0 0 -1.4490 2.1638 2.5912 C 0 0 0 0 0 0 -1.5485 1.2926 3.7045 C 0 0 0 0 0 0 -0.5580 1.2685 4.7052 C 0 0 0 0 0 0 0.5560 2.1196 4.6112 C 0 0 0 0 0 0 0.6781 2.9881 3.5129 C 0 0 0 0 0 0 -0.3058 3.0135 2.5052 C 0 0 0 0 0 0 -0.1107 3.8837 1.4694 O 0 0 0 0 0 0 -9.8754 2.0682 -5.2408 C 0 0 0 0 0 0 -10.9752 2.6460 -4.5671 C 0 0 0 0 0 0 -12.2853 2.4570 -5.0495 C 0 0 0 0 0 0 -12.5047 1.6932 -6.2118 C 0 0 0 0 0 0 -11.4134 1.1215 -6.8936 C 0 0 0 0 0 0 -10.1038 1.3099 -6.4096 C 0 0 0 0 0 0 -11.9259 -0.0780 3.3936 H 0 0 0 0 0 0 -13.3496 0.5360 2.5552 H 0 0 0 0 0 0 -13.1042 -1.2023 2.7179 H 0 0 0 0 0 0 -12.5142 -0.4509 0.4059 H 0 0 0 0 0 0 -11.0849 -1.0673 1.2473 H 0 0 0 0 0 0 -9.9859 3.2184 0.5826 H 0 0 0 0 0 0 -8.6090 3.7768 -1.3991 H 0 0 0 0 0 0 -9.3195 -0.1774 -2.9876 H 0 0 0 0 0 0 -10.6816 -0.7318 -1.0315 H 0 0 0 0 0 0 -4.2251 3.7065 -3.3618 H 0 0 0 0 0 0 -3.8973 2.0040 -3.6240 H 0 0 0 0 0 0 -4.0977 2.1415 -0.3626 H 0 0 0 0 0 0 -4.2307 2.4771 2.8553 H 0 0 0 0 0 0 -4.0338 0.8031 2.3415 H 0 0 0 0 0 0 -4.7102 1.9877 1.2507 H 0 0 0 0 0 0 -2.3853 0.6200 3.8092 H 0 0 0 0 0 0 -0.6528 0.5956 5.5454 H 0 0 0 0 0 0 1.3189 2.1062 5.3761 H 0 0 0 0 0 0 1.5361 3.6404 3.4370 H 0 0 0 0 0 0 -0.6963 3.6933 0.7420 H 0 0 0 0 0 0 -10.8194 3.2423 -3.6802 H 0 0 0 0 0 0 -13.1218 2.9018 -4.5297 H 0 0 0 0 0 0 -13.5093 1.5509 -6.5842 H 0 0 0 0 0 0 -11.5792 0.5410 -7.7898 H 0 0 0 0 0 0 -9.2677 0.8731 -6.9379 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 29 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03973140 > 28.545 > 6.02919e-05 > 1 $$$$ ZINC03973144 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.8957 6.2412 4.7672 C 0 0 0 0 0 0 -7.7529 4.9054 4.0359 C 0 0 0 0 0 0 -7.2869 5.1646 2.7194 O 0 0 0 0 0 0 -7.0913 4.0971 1.8717 C 0 0 0 0 0 0 -6.6418 4.3950 0.5699 C 0 0 0 0 0 0 -6.4148 3.3704 -0.3681 C 0 0 0 0 0 0 -6.6351 2.0251 -0.0080 C 0 0 0 0 0 0 -7.0847 1.7146 1.2919 C 0 0 0 0 0 0 -7.3123 2.7429 2.2268 C 0 0 0 0 0 0 -6.4194 0.9930 -0.9475 N 0 0 0 0 0 0 -7.3393 0.1646 -1.4799 C 0 0 0 0 0 0 -6.7479 -0.7242 -2.2906 N 0 0 0 0 0 0 -5.3891 -0.4403 -2.2748 N 0 0 0 0 0 0 -5.2390 0.5957 -1.4469 C 0 0 0 0 0 0 -3.6994 1.3502 -1.0259 S 0 0 0 0 0 0 -2.5821 0.3139 -2.0362 C 0 0 0 0 0 0 -1.1006 0.6759 -1.9275 C 0 0 0 0 0 0 -0.2750 0.0668 -2.6053 O 0 0 0 0 0 0 -0.7729 1.6601 -1.0776 N 0 0 0 0 0 0 0.4891 2.1031 -0.8616 N 0 0 0 0 0 0 0.7262 3.0617 -0.0287 C 0 0 0 0 0 0 -0.3684 3.7586 0.7612 C 0 0 0 0 0 0 2.1380 3.4944 0.1570 C 0 0 0 0 0 0 2.4668 4.5372 1.0578 C 0 0 0 0 0 0 3.8024 4.9447 1.2318 C 0 0 0 0 0 0 4.8263 4.3144 0.5072 C 0 0 0 0 0 0 4.5378 3.2759 -0.3957 C 0 0 0 0 0 0 3.1906 2.8724 -0.5644 C 0 0 0 0 0 0 5.6133 2.7208 -1.0595 O 0 0 0 0 0 0 5.3570 1.6687 -1.9797 C 0 0 0 0 0 0 6.1211 4.6987 0.6662 O 0 0 0 0 0 0 -8.7818 0.1744 -1.2313 C 0 0 0 0 0 0 -9.5121 1.3838 -1.1970 C 0 0 0 0 0 0 -10.8977 1.3723 -0.9427 C 0 0 0 0 0 0 -11.5641 0.1510 -0.7260 C 0 0 0 0 0 0 -10.8451 -1.0589 -0.7672 C 0 0 0 0 0 0 -9.4592 -1.0463 -1.0201 C 0 0 0 0 0 0 -6.9393 6.7618 4.8185 H 0 0 0 0 0 0 -8.6043 6.8923 4.2548 H 0 0 0 0 0 0 -8.2525 6.0929 5.7864 H 0 0 0 0 0 0 -8.7190 4.3990 4.0056 H 0 0 0 0 0 0 -7.0476 4.2679 4.5714 H 0 0 0 0 0 0 -6.4711 5.4245 0.2905 H 0 0 0 0 0 0 -6.0715 3.6224 -1.3613 H 0 0 0 0 0 0 -7.2612 0.6870 1.5766 H 0 0 0 0 0 0 -7.6578 2.4652 3.2107 H 0 0 0 0 0 0 -2.8737 0.3868 -3.0844 H 0 0 0 0 0 0 -2.6973 -0.7305 -1.7446 H 0 0 0 0 0 0 -1.5094 2.1140 -0.5576 H 0 0 0 0 0 0 -0.1931 3.6468 1.8314 H 0 0 0 0 0 0 -0.3810 4.8243 0.5319 H 0 0 0 0 0 0 -1.3741 3.3888 0.5714 H 0 0 0 0 0 0 1.7076 5.0451 1.6320 H 0 0 0 0 0 0 4.0437 5.7408 1.9209 H 0 0 0 0 0 0 2.9511 2.0769 -1.2534 H 0 0 0 0 0 0 4.9037 0.8078 -1.4860 H 0 0 0 0 0 0 4.7109 1.9991 -2.7943 H 0 0 0 0 0 0 6.2973 1.3374 -2.4200 H 0 0 0 0 0 0 6.6605 4.1633 0.0991 H 0 0 0 0 0 0 -9.0145 2.3264 -1.3715 H 0 0 0 0 0 0 -11.4502 2.3007 -0.9179 H 0 0 0 0 0 0 -12.6276 0.1415 -0.5342 H 0 0 0 0 0 0 -11.3560 -1.9977 -0.6080 H 0 0 0 0 0 0 -8.9108 -1.9774 -1.0552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 50 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03973144 > 13.1882 > 5.84176e-05 > 1 $$$$ ZINC03973161 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.8948 5.6489 -6.0068 C 0 0 0 0 0 0 -2.9750 4.4269 -5.9878 C 0 0 0 0 0 0 -2.7038 4.0939 -4.6346 O 0 0 0 0 0 0 -1.9360 2.9800 -4.3764 C 0 0 0 0 0 0 -1.7609 2.6270 -3.0236 C 0 0 0 0 0 0 -1.0141 1.4910 -2.6629 C 0 0 0 0 0 0 -0.4090 0.7053 -3.6632 C 0 0 0 0 0 0 -0.5608 1.0548 -5.0196 C 0 0 0 0 0 0 -1.3237 2.1834 -5.3761 C 0 0 0 0 0 0 0.3387 -0.4348 -3.3102 N 0 0 0 0 0 0 1.6723 -0.5279 -3.1521 C 0 0 0 0 0 0 2.0193 -1.7941 -2.8801 N 0 0 0 0 0 0 0.8457 -2.5384 -2.8684 N 0 0 0 0 0 0 -0.1338 -1.6766 -3.1440 C 0 0 0 0 0 0 -1.8304 -2.1162 -3.3236 S 0 0 0 0 0 0 -2.0606 -2.8161 -1.6611 C 0 0 0 0 0 0 -2.2138 -1.7503 -0.5781 C 0 0 0 0 0 0 -1.6564 -1.8914 0.5072 O 0 0 0 0 0 0 -2.9900 -0.6991 -0.8826 N 0 0 0 0 0 0 -3.3725 0.2550 0.0027 N 0 0 0 0 0 0 -4.2034 1.1818 -0.3415 C 0 0 0 0 0 0 -4.9088 1.3275 -1.6378 C 0 0 0 0 0 0 -5.4382 0.2044 -2.3188 C 0 0 0 0 0 0 -6.0873 0.3530 -3.5573 C 0 0 0 0 0 0 -6.2294 1.6315 -4.1213 C 0 0 0 0 0 0 -5.7432 2.7603 -3.4371 C 0 0 0 0 0 0 -5.0919 2.6255 -2.1842 C 0 0 0 0 0 0 -4.6115 3.7056 -1.4681 O 0 0 0 0 0 0 -4.8443 5.0153 -1.9667 C 0 0 0 0 0 0 2.6480 0.5525 -3.2881 C 0 0 0 0 0 0 2.4617 1.7946 -2.6417 C 0 0 0 0 0 0 3.4080 2.8267 -2.7972 C 0 0 0 0 0 0 4.5493 2.6217 -3.5960 C 0 0 0 0 0 0 4.7465 1.3828 -4.2355 C 0 0 0 0 0 0 3.7991 0.3517 -4.0801 C 0 0 0 0 0 0 -4.8369 5.4372 -5.5016 H 0 0 0 0 0 0 -3.4271 6.4960 -5.5046 H 0 0 0 0 0 0 -4.1229 5.9495 -7.0294 H 0 0 0 0 0 0 -2.0481 4.6564 -6.5155 H 0 0 0 0 0 0 -3.4630 3.5935 -6.4959 H 0 0 0 0 0 0 -2.2147 3.2306 -2.2517 H 0 0 0 0 0 0 -0.9069 1.2315 -1.6184 H 0 0 0 0 0 0 -0.0990 0.4552 -5.7909 H 0 0 0 0 0 0 -1.4220 2.4168 -6.4249 H 0 0 0 0 0 0 -2.9606 -3.4299 -1.6614 H 0 0 0 0 0 0 -1.2320 -3.4800 -1.4113 H 0 0 0 0 0 0 -3.3681 -0.6173 -1.8161 H 0 0 0 0 0 0 -4.3986 1.9601 0.3972 H 0 0 0 0 0 0 -5.3687 -0.7834 -1.8873 H 0 0 0 0 0 0 -6.4811 -0.5126 -4.0711 H 0 0 0 0 0 0 -6.7245 1.7500 -5.0745 H 0 0 0 0 0 0 -5.8808 3.7247 -3.9004 H 0 0 0 0 0 0 -4.3480 5.1747 -2.9237 H 0 0 0 0 0 0 -5.9105 5.2195 -2.0731 H 0 0 0 0 0 0 -4.4388 5.7431 -1.2642 H 0 0 0 0 0 0 1.5988 1.9580 -2.0143 H 0 0 0 0 0 0 3.2604 3.7739 -2.2986 H 0 0 0 0 0 0 5.2771 3.4120 -3.7124 H 0 0 0 0 0 0 5.6258 1.2207 -4.8423 H 0 0 0 0 0 0 3.9543 -0.6008 -4.5674 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03973161 > 32.4301 > 9.17187e-05 > 1 $$$$ ZINC03973185 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.4213 3.3361 -5.9760 C 0 0 0 0 0 0 -2.4060 2.3762 -5.3906 C 0 0 0 0 0 0 -1.9901 2.5297 -4.0533 C 0 0 0 0 0 0 -1.0777 1.6223 -3.4880 C 0 0 0 0 0 0 -0.5785 0.5544 -4.2601 C 0 0 0 0 0 0 -0.9806 0.4057 -5.6041 C 0 0 0 0 0 0 -1.8954 1.3165 -6.1678 C 0 0 0 0 0 0 0.3104 -0.3740 -3.6831 N 0 0 0 0 0 0 1.6523 -0.4011 -3.7807 C 0 0 0 0 0 0 2.1418 -1.4798 -3.1494 N 0 0 0 0 0 0 1.0529 -2.1617 -2.6174 N 0 0 0 0 0 0 -0.0249 -1.4576 -2.9711 C 0 0 0 0 0 0 -1.6827 -1.9277 -2.6019 S 0 0 0 0 0 0 -1.5665 -1.7700 -0.7977 C 0 0 0 0 0 0 -1.4493 -0.3195 -0.3379 C 0 0 0 0 0 0 -0.4471 0.0486 0.2722 O 0 0 0 0 0 0 -2.4813 0.4833 -0.6351 N 0 0 0 0 0 0 -2.5673 1.7929 -0.2873 N 0 0 0 0 0 0 -3.6615 2.4422 -0.5194 C 0 0 0 0 0 0 -4.9485 1.8510 -0.9714 C 0 0 0 0 0 0 -5.4306 0.7318 -0.2445 C 0 0 0 0 0 0 -6.6228 0.0785 -0.6012 C 0 0 0 0 0 0 -7.3666 0.5450 -1.6947 C 0 0 0 0 0 0 -6.9211 1.6714 -2.4086 C 0 0 0 0 0 0 -5.7283 2.3540 -2.0628 C 0 0 0 0 0 0 -5.3652 3.5743 -2.8872 C 0 0 0 0 0 0 -4.4859 4.3726 -2.4990 O 0 0 0 0 0 0 2.5019 0.5551 -4.4927 C 0 0 0 0 0 0 2.2983 1.9469 -4.3789 C 0 0 0 0 0 0 3.1141 2.8510 -5.0866 C 0 0 0 0 0 0 4.1577 2.3759 -5.9190 C 0 0 0 0 0 0 4.3649 0.9859 -6.0188 C 0 0 0 0 0 0 3.5469 0.0819 -5.3132 C 0 0 0 0 0 0 5.0001 3.1875 -6.6470 O 0 0 0 0 0 0 4.7848 4.5901 -6.5920 C 0 0 0 0 0 0 -3.1318 3.6557 -6.9760 H 0 0 0 0 0 0 -4.4009 2.8598 -6.0293 H 0 0 0 0 0 0 -3.5294 4.2247 -5.3510 H 0 0 0 0 0 0 -2.3878 3.3357 -3.4499 H 0 0 0 0 0 0 -0.7761 1.7513 -2.4582 H 0 0 0 0 0 0 -0.6031 -0.4119 -6.2000 H 0 0 0 0 0 0 -2.2184 1.1941 -7.1909 H 0 0 0 0 0 0 -2.4539 -2.2108 -0.3450 H 0 0 0 0 0 0 -0.7099 -2.3395 -0.4351 H 0 0 0 0 0 0 -3.2567 0.1376 -1.1850 H 0 0 0 0 0 0 -3.6464 3.5206 -0.3580 H 0 0 0 0 0 0 -4.8766 0.3688 0.6093 H 0 0 0 0 0 0 -6.9665 -0.7745 -0.0355 H 0 0 0 0 0 0 -8.2843 0.0546 -1.9837 H 0 0 0 0 0 0 -7.5099 2.0345 -3.2397 H 0 0 0 0 0 0 1.5162 2.3329 -3.7423 H 0 0 0 0 0 0 2.9147 3.9051 -4.9697 H 0 0 0 0 0 0 5.1601 0.6104 -6.6455 H 0 0 0 0 0 0 3.7188 -0.9813 -5.4010 H 0 0 0 0 0 0 5.5121 5.0912 -7.2305 H 0 0 0 0 0 0 3.7904 4.8557 -6.9539 H 0 0 0 0 0 0 4.9157 4.9739 -5.5793 H 0 0 0 0 0 0 -5.9835 3.7698 -3.9578 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 2 0 0 0 26 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973185 > 19.3182 > 0.000110293 > 1 $$$$ ZINC03973187 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.6986 3.2129 -3.9592 C 0 0 0 0 0 0 -1.0829 2.3182 -2.9027 C 0 0 0 0 0 0 -1.4858 2.4646 -1.5622 C 0 0 0 0 0 0 -0.9771 1.6071 -0.5711 C 0 0 0 0 0 0 -0.0497 0.6048 -0.9190 C 0 0 0 0 0 0 0.3762 0.4700 -2.2573 C 0 0 0 0 0 0 -0.1438 1.3249 -3.2494 C 0 0 0 0 0 0 0.4301 -0.2773 0.0694 N 0 0 0 0 0 0 1.5605 -0.1712 0.7921 C 0 0 0 0 0 0 1.7001 -1.2384 1.5936 N 0 0 0 0 0 0 0.5995 -2.0573 1.3669 N 0 0 0 0 0 0 -0.1290 -1.4382 0.4353 C 0 0 0 0 0 0 -1.6019 -2.0935 -0.2775 S 0 0 0 0 0 0 -2.5728 -2.2315 1.2532 C 0 0 0 0 0 0 -3.0183 -0.8814 1.8116 C 0 0 0 0 0 0 -2.8712 -0.6378 3.0082 O 0 0 0 0 0 0 -3.5686 -0.0248 0.9382 N 0 0 0 0 0 0 -4.0374 1.2036 1.2592 N 0 0 0 0 0 0 -4.4554 1.9259 0.2777 C 0 0 0 0 0 0 -4.9682 3.3072 0.4562 C 0 0 0 0 0 0 -5.2550 3.7393 1.7779 C 0 0 0 0 0 0 -5.6925 5.0486 2.0465 C 0 0 0 0 0 0 -5.8441 5.9619 0.9923 C 0 0 0 0 0 0 -5.5665 5.5537 -0.3240 C 0 0 0 0 0 0 -5.1436 4.2363 -0.6207 C 0 0 0 0 0 0 -4.8805 3.9175 -2.0756 C 0 0 0 0 0 0 -5.0974 2.7706 -2.5223 O 0 0 0 0 0 0 2.5513 0.9038 0.7244 C 0 0 0 0 0 0 2.1670 2.2616 0.7244 C 0 0 0 0 0 0 3.1355 3.2807 0.6392 C 0 0 0 0 0 0 4.5128 2.9572 0.5599 C 0 0 0 0 0 0 4.8917 1.6004 0.5742 C 0 0 0 0 0 0 3.9226 0.5814 0.6562 C 0 0 0 0 0 0 5.5247 3.8879 0.4719 O 0 0 0 0 0 0 5.1639 5.2601 0.4100 C 0 0 0 0 0 0 -1.1276 3.2008 -4.8866 H 0 0 0 0 0 0 -2.7178 2.8858 -4.1741 H 0 0 0 0 0 0 -1.7596 4.2426 -3.6046 H 0 0 0 0 0 0 -2.2125 3.2227 -1.3032 H 0 0 0 0 0 0 -1.3150 1.7176 0.4498 H 0 0 0 0 0 0 1.0829 -0.2994 -2.5307 H 0 0 0 0 0 0 0.1631 1.2056 -4.2779 H 0 0 0 0 0 0 -3.4617 -2.8284 1.0527 H 0 0 0 0 0 0 -1.9966 -2.7680 2.0078 H 0 0 0 0 0 0 -3.6233 -0.2670 -0.0428 H 0 0 0 0 0 0 -4.4102 1.5071 -0.7258 H 0 0 0 0 0 0 -5.1328 3.0618 2.6106 H 0 0 0 0 0 0 -5.9013 5.3509 3.0615 H 0 0 0 0 0 0 -6.1706 6.9728 1.1853 H 0 0 0 0 0 0 -5.6813 6.2563 -1.1379 H 0 0 0 0 0 0 1.1249 2.5331 0.7958 H 0 0 0 0 0 0 2.7909 4.3033 0.6378 H 0 0 0 0 0 0 5.9383 1.3399 0.5198 H 0 0 0 0 0 0 4.2299 -0.4545 0.6655 H 0 0 0 0 0 0 4.5383 5.4695 -0.4589 H 0 0 0 0 0 0 4.6436 5.5764 1.3151 H 0 0 0 0 0 0 6.0656 5.8657 0.3201 H 0 0 0 0 0 0 -4.4599 4.8376 -2.8116 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 2 0 0 0 26 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973187 > 15.1539 > 5.98283e-05 > 1 $$$$ ZINC03973190 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.7346 2.4931 0.0571 C 0 0 0 0 0 0 -4.7564 1.7604 -1.2681 C 0 0 0 0 0 0 -5.4829 2.2756 -2.3604 C 0 0 0 0 0 0 -5.5365 1.5573 -3.5703 C 0 0 0 0 0 0 -4.8609 0.3234 -3.6879 C 0 0 0 0 0 0 -4.1235 -0.1854 -2.5999 C 0 0 0 0 0 0 -4.0746 0.5337 -1.3928 C 0 0 0 0 0 0 -4.9468 -0.4167 -4.8844 N 0 0 0 0 0 0 -3.9807 -0.6292 -5.7974 C 0 0 0 0 0 0 -4.4293 -1.4482 -6.7617 N 0 0 0 0 0 0 -5.7400 -1.7748 -6.4350 N 0 0 0 0 0 0 -5.9986 -1.1407 -5.2881 C 0 0 0 0 0 0 -7.5093 -1.2387 -4.3870 S 0 0 0 0 0 0 -8.0715 -2.8662 -4.9722 C 0 0 0 0 0 0 -9.1800 -3.4578 -4.1089 C 0 0 0 0 0 0 -10.1655 -3.9674 -4.6421 O 0 0 0 0 0 0 -8.9965 -3.4009 -2.7809 N 0 0 0 0 0 0 -9.8666 -3.8916 -1.8634 N 0 0 0 0 0 0 -9.5697 -3.8426 -0.6093 C 0 0 0 0 0 0 -8.3724 -3.2217 -0.0115 C 0 0 0 0 0 0 -7.6389 -3.9557 0.9438 C 0 0 0 0 0 0 -6.5063 -3.3897 1.5610 C 0 0 0 0 0 0 -6.0979 -2.0758 1.2476 C 0 0 0 0 0 0 -6.8351 -1.3394 0.2941 C 0 0 0 0 0 0 -7.9648 -1.9056 -0.3325 C 0 0 0 0 0 0 -4.9022 -1.4704 1.9331 C 0 0 0 0 0 0 -4.6350 -0.2661 1.7280 O 0 0 0 0 0 0 -2.6181 -0.0922 -5.7852 C 0 0 0 0 0 0 -2.3542 1.2436 -5.4131 C 0 0 0 0 0 0 -1.0333 1.7319 -5.4026 C 0 0 0 0 0 0 0.0470 0.9026 -5.7619 C 0 0 0 0 0 0 -0.2186 -0.4365 -6.1412 C 0 0 0 0 0 0 -1.5401 -0.9247 -6.1526 C 0 0 0 0 0 0 1.3048 1.4630 -5.7229 O 0 0 0 0 0 0 2.4191 0.6200 -5.9743 C 0 0 0 0 0 0 -3.8226 2.2638 0.6103 H 0 0 0 0 0 0 -4.7920 3.5721 -0.0805 H 0 0 0 0 0 0 -5.5754 2.1703 0.6723 H 0 0 0 0 0 0 -6.0167 3.2094 -2.2635 H 0 0 0 0 0 0 -6.1121 1.9460 -4.3972 H 0 0 0 0 0 0 -3.6133 -1.1351 -2.6684 H 0 0 0 0 0 0 -3.5404 0.1255 -0.5436 H 0 0 0 0 0 0 -8.4132 -2.7799 -6.0041 H 0 0 0 0 0 0 -7.2357 -3.5664 -4.9675 H 0 0 0 0 0 0 -8.1624 -2.9650 -2.4096 H 0 0 0 0 0 0 -10.2591 -4.3243 0.0846 H 0 0 0 0 0 0 -7.9349 -4.9593 1.2108 H 0 0 0 0 0 0 -5.9426 -3.9516 2.2927 H 0 0 0 0 0 0 -6.5250 -0.3305 0.0591 H 0 0 0 0 0 0 -8.5254 -1.3110 -1.0393 H 0 0 0 0 0 0 -3.1615 1.9036 -5.1337 H 0 0 0 0 0 0 -0.8443 2.7543 -5.1098 H 0 0 0 0 0 0 0.5726 -1.1113 -6.4281 H 0 0 0 0 0 0 -1.7307 -1.9482 -6.4426 H 0 0 0 0 0 0 3.3379 1.1942 -5.8567 H 0 0 0 0 0 0 2.4575 -0.2115 -5.2690 H 0 0 0 0 0 0 2.4017 0.2307 -6.9930 H 0 0 0 0 0 0 -4.2151 -2.1940 2.6871 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973190 > 19.0021 > 6.80392e-05 > 1 $$$$ ZINC03973196 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.9361 13.7307 3.0053 C 0 0 0 0 0 0 -6.9330 13.0733 2.0735 C 0 0 0 0 0 0 -6.5728 12.7886 0.7403 C 0 0 0 0 0 0 -7.4952 12.1692 -0.1243 C 0 0 0 0 0 0 -8.7825 11.8273 0.3426 C 0 0 0 0 0 0 -9.1427 12.1113 1.6771 C 0 0 0 0 0 0 -8.2196 12.7328 2.5396 C 0 0 0 0 0 0 -9.7127 11.2135 -0.5253 N 0 0 0 0 0 0 -10.8840 11.7177 -0.9596 C 0 0 0 0 0 0 -11.5188 10.8215 -1.7282 N 0 0 0 0 0 0 -10.7055 9.6975 -1.7882 N 0 0 0 0 0 0 -9.6329 9.9785 -1.0442 C 0 0 0 0 0 0 -8.2839 8.8825 -0.7417 S 0 0 0 0 0 0 -8.6889 7.5760 -1.9537 C 0 0 0 0 0 0 -7.6403 6.4694 -2.0757 C 0 0 0 0 0 0 -7.7562 5.6250 -2.9616 O 0 0 0 0 0 0 -6.6342 6.4852 -1.1883 N 0 0 0 0 0 0 -5.6041 5.6062 -1.1586 N 0 0 0 0 0 0 -4.7192 5.7933 -0.2441 C 0 0 0 0 0 0 -3.5347 4.9365 -0.0846 C 0 0 0 0 0 0 -2.6205 5.2260 0.9517 C 0 0 0 0 0 0 -1.4717 4.4310 1.1327 C 0 0 0 0 0 0 -1.2160 3.3341 0.2828 C 0 0 0 0 0 0 -2.1314 3.0440 -0.7526 C 0 0 0 0 0 0 -3.2829 3.8373 -0.9373 C 0 0 0 0 0 0 0.0148 2.4899 0.4795 C 0 0 0 0 0 0 0.7994 2.7851 1.4092 O 0 0 0 0 0 0 -11.4410 13.0375 -0.6571 C 0 0 0 0 0 0 -10.6353 14.1966 -0.6767 C 0 0 0 0 0 0 -11.1853 15.4566 -0.3689 C 0 0 0 0 0 0 -12.5581 15.5789 -0.0401 C 0 0 0 0 0 0 -13.3589 14.4200 -0.0310 C 0 0 0 0 0 0 -12.8090 13.1602 -0.3376 C 0 0 0 0 0 0 -13.1780 16.7679 0.2750 O 0 0 0 0 0 0 -12.3970 17.9537 0.2636 C 0 0 0 0 0 0 -5.2594 14.3847 2.4543 H 0 0 0 0 0 0 -6.4438 14.3318 3.7601 H 0 0 0 0 0 0 -5.3408 12.9719 3.5140 H 0 0 0 0 0 0 -5.5863 13.0385 0.3765 H 0 0 0 0 0 0 -7.2083 11.9523 -1.1435 H 0 0 0 0 0 0 -10.1262 11.8538 2.0438 H 0 0 0 0 0 0 -8.5028 12.9423 3.5612 H 0 0 0 0 0 0 -8.8152 8.0277 -2.9381 H 0 0 0 0 0 0 -9.6419 7.1183 -1.6874 H 0 0 0 0 0 0 -6.6188 7.2200 -0.4960 H 0 0 0 0 0 0 -4.8292 6.6215 0.4578 H 0 0 0 0 0 0 -2.7866 6.0585 1.6182 H 0 0 0 0 0 0 -0.7702 4.6516 1.9250 H 0 0 0 0 0 0 -1.9352 2.2033 -1.4032 H 0 0 0 0 0 0 -3.9662 3.5939 -1.7379 H 0 0 0 0 0 0 -9.5883 14.1258 -0.9318 H 0 0 0 0 0 0 -10.5309 16.3141 -0.3939 H 0 0 0 0 0 0 -14.4081 14.5002 0.2131 H 0 0 0 0 0 0 -13.4393 12.2821 -0.3283 H 0 0 0 0 0 0 -11.5870 17.9045 0.9926 H 0 0 0 0 0 0 -11.9823 18.1483 -0.7264 H 0 0 0 0 0 0 -13.0276 18.8021 0.5289 H 0 0 0 0 0 0 0.2115 1.5249 -0.2919 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 58 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973196 > 25.2094 > 6.87357e-05 > 1 $$$$ ZINC03973201 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.1086 13.2772 -3.0688 C 0 0 0 0 0 0 -5.7696 13.4463 -3.8194 C 0 0 2 0 0 0 -4.9511 13.5649 -3.1109 H 0 0 0 0 0 0 -5.7550 14.7511 -4.6452 C 0 0 0 0 0 0 -4.6555 15.1048 -5.1268 O 0 0 0 0 0 0 -5.5443 12.3175 -4.6720 O 0 0 0 0 0 0 -5.1661 11.1017 -4.1355 C 0 0 0 0 0 0 -4.7911 10.9114 -2.7825 C 0 0 0 0 0 0 -4.4262 9.6387 -2.3075 C 0 0 0 0 0 0 -4.4178 8.5276 -3.1735 C 0 0 0 0 0 0 -4.7819 8.7155 -4.5216 C 0 0 0 0 0 0 -5.1512 9.9928 -5.0129 C 0 0 0 0 0 0 -5.5263 10.2174 -6.3213 O 0 0 0 0 0 0 -5.2430 9.2198 -7.2873 C 0 0 0 0 0 0 -4.0805 7.1669 -2.7178 C 0 0 0 0 0 0 -3.0852 6.7235 -1.9165 C 0 0 0 0 0 0 -1.9614 7.4832 -1.3730 C 0 0 0 0 0 0 -1.7355 8.6737 -1.5816 O 0 0 0 0 0 0 -1.1586 6.7326 -0.5889 N 0 0 0 0 0 0 -1.4813 5.3870 -0.4296 C 0 0 0 0 0 0 -0.7871 4.5957 0.3269 N 0 0 0 0 0 0 -1.2050 3.2691 0.3942 C 0 0 0 0 0 0 -0.6754 2.3136 -0.4996 C 0 0 0 0 0 0 -1.0926 0.9703 -0.4306 C 0 0 0 0 0 0 -2.0336 0.5731 0.5389 C 0 0 0 0 0 0 -2.5521 1.5194 1.4439 C 0 0 0 0 0 0 -2.1352 2.8629 1.3755 C 0 0 0 0 0 0 -2.9477 5.0453 -1.4246 S 0 0 0 0 0 0 0.1188 7.2555 -0.0655 C 0 0 0 0 0 0 1.1442 7.4499 -1.1386 C 0 0 0 0 0 0 1.4185 8.4614 -2.0170 C 0 0 0 0 0 0 2.5182 8.0231 -2.8048 C 0 0 0 0 0 0 2.8319 6.7740 -2.3502 C 0 0 0 0 0 0 2.0004 6.4087 -1.3367 O 0 0 0 0 0 0 -7.3189 14.1541 -2.4563 H 0 0 0 0 0 0 -7.9285 13.1690 -3.7790 H 0 0 0 0 0 0 -7.1087 12.4058 -2.4185 H 0 0 0 0 0 0 -4.7777 11.7304 -2.0822 H 0 0 0 0 0 0 -4.1583 9.5278 -1.2679 H 0 0 0 0 0 0 -4.7802 7.8571 -5.1733 H 0 0 0 0 0 0 -5.4629 9.6129 -8.2798 H 0 0 0 0 0 0 -4.1902 8.9343 -7.2710 H 0 0 0 0 0 0 -5.8632 8.3357 -7.1378 H 0 0 0 0 0 0 -4.8038 6.4263 -3.0255 H 0 0 0 0 0 0 0.0525 2.6104 -1.2414 H 0 0 0 0 0 0 -0.6869 0.2447 -1.1203 H 0 0 0 0 0 0 -2.3523 -0.4578 0.5926 H 0 0 0 0 0 0 -3.2675 1.2150 2.1938 H 0 0 0 0 0 0 -2.5325 3.5813 2.0781 H 0 0 0 0 0 0 -0.0774 8.2195 0.4065 H 0 0 0 0 0 0 0.5408 6.6493 0.7361 H 0 0 0 0 0 0 0.8808 9.3975 -2.0877 H 0 0 0 0 0 0 3.0113 8.5547 -3.6057 H 0 0 0 0 0 0 3.5768 6.0407 -2.6231 H 0 0 0 0 0 0 -6.8182 15.4076 -4.7465 O 0 5 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 6 1 0 0 0 4 5 2 0 0 0 4 55 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 15 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 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 28 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 29 1 0 0 0 20 21 2 0 0 0 20 28 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 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03973201 > 2_R_6_4_1_3 > 25.2488 > 7.16634e-05 > 1 > 2_R_6_4_1_3 $$$$ ZINC03973243 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.4973 1.5226 1.1930 C 0 0 0 0 0 0 -2.8516 2.2699 0.1730 O 0 0 0 0 0 0 -1.4812 2.1610 0.0335 C 0 0 0 0 0 0 -0.6970 1.2608 0.7998 C 0 0 0 0 0 0 0.6958 1.1827 0.6162 C 0 0 0 0 0 0 1.3293 2.0134 -0.3229 C 0 0 0 0 0 0 0.5648 2.9136 -1.0858 C 0 0 0 0 0 0 -0.8411 2.9795 -0.9339 C 0 0 0 0 0 0 -1.6518 3.9242 -1.7355 C 0 0 0 0 0 0 -1.5289 4.1882 -2.9928 N 0 0 0 0 0 0 -0.6379 3.5096 -3.7571 N 0 0 0 0 0 0 -0.4481 3.7159 -5.0689 C 0 0 0 0 0 0 -1.1461 4.4699 -5.7434 O 0 0 0 0 0 0 0.7373 2.9946 -5.7136 C 0 0 0 0 0 0 1.2188 1.4427 -4.8800 S 0 0 0 0 0 0 -0.1232 0.4265 -5.4101 C 0 0 0 0 0 0 -0.6742 0.5051 -6.6226 N 0 0 0 0 0 0 -1.6672 -0.4431 -6.6413 N 0 0 0 0 0 0 -1.6276 -1.0190 -5.4386 C 0 0 0 0 0 0 -0.6754 -0.5197 -4.6220 N 0 0 0 0 0 0 -0.3318 -0.8977 -3.2580 C 0 0 0 0 0 0 -1.4111 -0.5311 -2.2622 C 0 0 0 0 0 0 -1.9066 -1.3737 -1.3443 C 0 0 0 0 0 0 -2.6161 -2.0692 -5.0370 C 0 0 0 0 0 0 -3.9704 -1.5393 -5.0272 N 0 0 0 0 0 0 -4.5014 -1.0178 -3.9065 C 0 0 0 0 0 0 -4.9445 -1.9017 -2.9015 C 0 0 0 0 0 0 -5.4960 -1.4063 -1.7059 C 0 0 0 0 0 0 -5.5977 -0.0186 -1.5008 C 0 0 0 0 0 0 -5.1508 0.8777 -2.4926 C 0 0 0 0 0 0 -4.6019 0.3853 -3.7074 C 0 0 0 0 0 0 -4.1527 1.3136 -4.6787 C 0 0 0 0 0 0 -4.2475 2.6981 -4.4459 C 0 0 0 0 0 0 -4.8003 3.1747 -3.2442 C 0 0 0 0 0 0 -5.2494 2.2666 -2.2682 C 0 0 0 0 0 0 -4.5603 1.7629 1.1925 H 0 0 0 0 0 0 -3.4047 0.4497 1.0233 H 0 0 0 0 0 0 -3.1042 1.7697 2.1800 H 0 0 0 0 0 0 -1.1415 0.6096 1.5362 H 0 0 0 0 0 0 1.2801 0.4910 1.2063 H 0 0 0 0 0 0 2.4018 1.9687 -0.4504 H 0 0 0 0 0 0 1.0729 3.5703 -1.7774 H 0 0 0 0 0 0 -2.4545 4.4361 -1.2037 H 0 0 0 0 0 0 -0.0603 2.8349 -3.2775 H 0 0 0 0 0 0 1.5883 3.6740 -5.6852 H 0 0 0 0 0 0 0.5283 2.8162 -6.7687 H 0 0 0 0 0 0 -0.1344 -1.9699 -3.2332 H 0 0 0 0 0 0 0.5936 -0.4075 -2.9578 H 0 0 0 0 0 0 -1.7939 0.4800 -2.3105 H 0 0 0 0 0 0 -2.6820 -1.0510 -0.6660 H 0 0 0 0 0 0 -1.5543 -2.3909 -1.2571 H 0 0 0 0 0 0 -2.5616 -2.8874 -5.7557 H 0 0 0 0 0 0 -2.3581 -2.4866 -4.0640 H 0 0 0 0 0 0 -4.0537 -0.8952 -5.8049 H 0 0 0 0 0 0 -4.8722 -2.9690 -3.0513 H 0 0 0 0 0 0 -5.8420 -2.0930 -0.9477 H 0 0 0 0 0 0 -6.0223 0.3555 -0.5808 H 0 0 0 0 0 0 -3.7207 0.9874 -5.6119 H 0 0 0 0 0 0 -3.8815 3.3970 -5.1863 H 0 0 0 0 0 0 -4.8623 4.2389 -3.0686 H 0 0 0 0 0 0 -5.6610 2.6443 -1.3440 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 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 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 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 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 2 0 0 0 19 20 1 0 0 0 19 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 2 0 0 0 22 49 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03973243 > 14.3535 > 0.000121174 > 1 $$$$ ZINC03973375 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.3205 -2.7882 -4.2775 C 0 0 0 0 0 0 2.2565 -2.4518 -3.3994 O 0 0 0 0 0 0 2.0913 -3.1971 -2.2500 C 0 0 0 0 0 0 2.9109 -4.3029 -1.9126 C 0 0 0 0 0 0 2.6770 -5.0343 -0.7337 C 0 0 0 0 0 0 1.6199 -4.6799 0.1307 C 0 0 0 0 0 0 0.8022 -3.5832 -0.2011 C 0 0 0 0 0 0 1.0422 -2.8324 -1.3725 C 0 0 0 0 0 0 0.1496 -1.6460 -1.7001 C 0 0 0 0 0 0 -0.4583 -1.0914 -0.5377 O 0 0 0 0 0 0 -1.1964 0.0626 -0.6731 C 0 0 0 0 0 0 -1.4972 0.6784 -1.9138 C 0 0 0 0 0 0 -2.2567 1.8648 -1.9544 C 0 0 0 0 0 0 -2.7254 2.4492 -0.7607 C 0 0 0 0 0 0 -2.4318 1.8399 0.4753 C 0 0 0 0 0 0 -1.6728 0.6539 0.5139 C 0 0 0 0 0 0 -3.5085 3.6742 -0.8047 C 0 0 0 0 0 0 -4.1310 4.6484 -0.8402 N 0 0 0 0 0 0 1.3289 -5.4659 1.3438 C 0 0 0 0 0 0 2.1893 -5.8244 2.2342 N 0 0 0 0 0 0 3.4402 -5.2978 2.2045 N 0 0 0 0 0 0 4.4671 -5.7169 2.9578 C 0 0 0 0 0 0 4.4181 -6.7132 3.6779 O 0 0 0 0 0 0 5.7642 -4.9052 2.8580 C 0 0 0 0 0 0 5.4826 -3.5061 2.9587 O 0 0 0 0 0 0 5.2187 -2.8012 1.8074 C 0 0 0 0 0 0 5.9804 -2.9378 0.6241 C 0 0 0 0 0 0 5.6759 -2.1594 -0.5100 C 0 0 0 0 0 0 4.6144 -1.2331 -0.4706 C 0 0 0 0 0 0 4.3175 -0.4375 -1.5963 C 0 0 0 0 0 0 3.2577 0.4889 -1.5470 C 0 0 0 0 0 0 2.4912 0.6224 -0.3732 C 0 0 0 0 0 0 2.7837 -0.1691 0.7542 C 0 0 0 0 0 0 3.8474 -1.0939 0.7115 C 0 0 0 0 0 0 4.1579 -1.8748 1.8425 C 0 0 0 0 0 0 3.3259 -2.0934 -5.1172 H 0 0 0 0 0 0 4.2885 -2.7109 -3.7807 H 0 0 0 0 0 0 3.1998 -3.7937 -4.6826 H 0 0 0 0 0 0 3.7241 -4.6196 -2.5468 H 0 0 0 0 0 0 3.3004 -5.8874 -0.5052 H 0 0 0 0 0 0 -0.0135 -3.3069 0.4518 H 0 0 0 0 0 0 0.7479 -0.8810 -2.1960 H 0 0 0 0 0 0 -0.6165 -1.9805 -2.4007 H 0 0 0 0 0 0 -1.1592 0.2598 -2.8496 H 0 0 0 0 0 0 -2.4796 2.3251 -2.9067 H 0 0 0 0 0 0 -2.7874 2.2791 1.3969 H 0 0 0 0 0 0 -1.4499 0.1913 1.4645 H 0 0 0 0 0 0 0.2936 -5.7758 1.4901 H 0 0 0 0 0 0 3.5663 -4.4832 1.6197 H 0 0 0 0 0 0 6.4085 -5.1765 3.6949 H 0 0 0 0 0 0 6.3003 -5.1914 1.9549 H 0 0 0 0 0 0 6.8238 -3.6097 0.5780 H 0 0 0 0 0 0 6.2728 -2.2637 -1.4039 H 0 0 0 0 0 0 4.8978 -0.5332 -2.5019 H 0 0 0 0 0 0 3.0289 1.0937 -2.4122 H 0 0 0 0 0 0 1.6720 1.3262 -0.3383 H 0 0 0 0 0 0 2.1879 -0.0607 1.6487 H 0 0 0 0 0 0 3.5846 -1.7622 2.7515 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 41 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 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 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 3 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 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 35 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 M END > ZINC03973375 > 38.186 > 0.000115164 > 1 $$$$ ZINC03973388 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.0707 -2.4296 -6.1011 C 0 0 0 0 0 0 0.8250 -1.7032 -4.7964 C 0 0 0 0 0 0 0.5861 -2.4147 -3.6056 C 0 0 0 0 0 0 0.2810 -1.7180 -2.4201 C 0 0 0 0 0 0 0.2077 -0.3039 -2.3961 C 0 0 0 0 0 0 0.5058 0.3953 -3.5909 C 0 0 0 0 0 0 0.7959 -0.2971 -4.7812 C 0 0 0 0 0 0 -0.1716 0.3729 -1.1388 C 0 0 0 0 0 0 -0.1444 -0.2728 0.0422 N 0 0 0 0 0 0 -0.5168 0.6302 1.0222 N 0 0 0 0 0 0 -0.7441 1.7780 0.3862 C 0 0 0 0 0 0 -0.5805 1.6490 -0.9389 N 0 0 0 0 0 0 -0.8328 2.6536 -1.8985 C 0 0 0 0 0 0 -1.8894 2.4973 -2.8200 C 0 0 0 0 0 0 -2.1149 3.4749 -3.8044 C 0 0 0 0 0 0 -1.2984 4.6215 -3.8674 C 0 0 0 0 0 0 -0.2534 4.7894 -2.9356 C 0 0 0 0 0 0 -0.0177 3.8054 -1.9557 C 0 0 0 0 0 0 -1.5476 5.6579 -4.9420 C 0 0 0 0 0 0 -1.2071 3.2666 1.2059 S 0 0 0 0 0 0 -2.5872 2.6141 2.1957 C 0 0 0 0 0 0 -3.8835 2.5087 1.3970 C 0 0 0 0 0 0 -4.8130 3.2724 1.6558 O 0 0 0 0 0 0 -3.9452 1.5609 0.4494 N 0 0 0 0 0 0 -4.9197 1.5052 -0.4921 N 0 0 0 0 0 0 -4.9469 0.5368 -1.3449 C 0 0 0 0 0 0 -4.1581 -0.7137 -1.2889 C 0 0 0 0 0 0 -4.0005 -1.4096 -0.0668 C 0 0 0 0 0 0 -3.2915 -2.6230 -0.0159 C 0 0 0 0 0 0 -2.7545 -3.1657 -1.1952 C 0 0 0 0 0 0 -2.9180 -2.4900 -2.4185 C 0 0 0 0 0 0 -3.6070 -1.2527 -2.4786 C 0 0 0 0 0 0 -3.7707 -0.5428 -3.6490 O 0 0 0 0 0 0 -2.9737 -0.9015 -4.7797 C 0 0 0 0 0 0 -2.9901 0.1803 -5.8652 C 0 0 0 0 0 0 -3.7097 1.1892 -5.6900 O 0 0 0 0 0 0 2.0475 -2.1653 -6.5055 H 0 0 0 0 0 0 1.0282 -3.5111 -5.9739 H 0 0 0 0 0 0 0.3089 -2.1420 -6.8283 H 0 0 0 0 0 0 0.6038 -3.4943 -3.6013 H 0 0 0 0 0 0 0.0712 -2.2849 -1.5251 H 0 0 0 0 0 0 0.4926 1.4707 -3.6430 H 0 0 0 0 0 0 0.9531 0.2594 -5.6950 H 0 0 0 0 0 0 -2.5191 1.6188 -2.8132 H 0 0 0 0 0 0 -2.9101 3.3181 -4.5231 H 0 0 0 0 0 0 0.3752 5.6663 -2.9758 H 0 0 0 0 0 0 0.7917 3.9356 -1.2528 H 0 0 0 0 0 0 -1.8854 5.1767 -5.8613 H 0 0 0 0 0 0 -2.3193 6.3562 -4.6184 H 0 0 0 0 0 0 -0.6407 6.2184 -5.1682 H 0 0 0 0 0 0 -2.3376 1.6506 2.6390 H 0 0 0 0 0 0 -2.7543 3.2997 3.0262 H 0 0 0 0 0 0 -3.1843 0.9087 0.3222 H 0 0 0 0 0 0 -5.6197 0.6421 -2.1975 H 0 0 0 0 0 0 -4.4432 -1.0221 0.8391 H 0 0 0 0 0 0 -3.1710 -3.1417 0.9239 H 0 0 0 0 0 0 -2.2150 -4.1008 -1.1658 H 0 0 0 0 0 0 -2.4947 -2.9353 -3.3061 H 0 0 0 0 0 0 -1.9358 -1.0438 -4.4867 H 0 0 0 0 0 0 -3.3364 -1.8330 -5.2142 H 0 0 0 0 0 0 -2.2654 -0.0232 -6.8649 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 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 48 1 0 0 0 19 49 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03973388 > 33.2667 > 6.47317e-05 > 1 $$$$ ZINC03973394 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -15.3375 3.2866 2.2604 C 0 0 0 0 0 0 -14.4193 2.2533 1.6430 C 0 0 0 0 0 0 -13.9338 1.1836 2.4225 C 0 0 0 0 0 0 -13.0623 0.2342 1.8543 C 0 0 0 0 0 0 -12.6645 0.3471 0.5057 C 0 0 0 0 0 0 -13.1581 1.4166 -0.2734 C 0 0 0 0 0 0 -14.0296 2.3673 0.2929 C 0 0 0 0 0 0 -11.7486 -0.6411 -0.0631 C 0 0 0 0 0 0 -11.9244 -1.9621 0.0945 N 0 0 0 0 0 0 -10.8899 -2.5867 -0.5906 N 0 0 0 0 0 0 -10.1468 -1.6045 -1.1064 C 0 0 0 0 0 0 -10.6545 -0.3968 -0.8104 N 0 0 0 0 0 0 -10.1350 0.8667 -1.1772 C 0 0 0 0 0 0 -9.7707 1.7956 -0.1810 C 0 0 0 0 0 0 -9.2623 3.0556 -0.5403 C 0 0 0 0 0 0 -9.0950 3.3935 -1.8980 C 0 0 0 0 0 0 -9.4601 2.4685 -2.8971 C 0 0 0 0 0 0 -9.9850 1.2115 -2.5386 C 0 0 0 0 0 0 -8.4952 4.7296 -2.2790 C 0 0 0 0 0 0 -8.7056 -1.8879 -2.0746 S 0 0 0 0 0 0 -7.4708 -1.3143 -0.8661 C 0 0 0 0 0 0 -6.4396 -0.3649 -1.4725 C 0 0 0 0 0 0 -5.7910 -0.7030 -2.4661 O 0 0 0 0 0 0 -6.3063 0.8194 -0.8679 N 0 0 0 0 0 0 -5.3205 1.7197 -1.0926 N 0 0 0 0 0 0 -5.5477 2.8208 -0.4765 C 0 0 0 0 0 0 -4.5198 3.7703 -0.0636 C 0 0 0 0 0 0 -3.3418 3.9512 -0.8204 C 0 0 0 0 0 0 -2.3675 4.8788 -0.4030 C 0 0 0 0 0 0 -2.5673 5.6250 0.7744 C 0 0 0 0 0 0 -3.7338 5.4340 1.5407 C 0 0 0 0 0 0 -4.7084 4.4973 1.1422 C 0 0 0 0 0 0 -5.8237 4.3434 1.9394 O 0 0 0 0 0 0 -5.9178 3.1083 2.6709 C 0 0 0 0 0 0 -7.2414 2.3726 2.3853 C 0 0 0 0 0 0 -7.1964 1.3229 1.6970 O 0 0 0 0 0 0 -14.7480 4.0841 2.7137 H 0 0 0 0 0 0 -15.9924 3.7267 1.5081 H 0 0 0 0 0 0 -15.9624 2.8384 3.0331 H 0 0 0 0 0 0 -14.2140 1.0915 3.4616 H 0 0 0 0 0 0 -12.6815 -0.5787 2.4563 H 0 0 0 0 0 0 -12.8585 1.5155 -1.3062 H 0 0 0 0 0 0 -14.3853 3.1887 -0.3114 H 0 0 0 0 0 0 -9.8489 1.5520 0.8717 H 0 0 0 0 0 0 -8.9704 3.7350 0.2501 H 0 0 0 0 0 0 -9.3240 2.7130 -3.9400 H 0 0 0 0 0 0 -10.2521 0.5059 -3.3114 H 0 0 0 0 0 0 -9.0901 5.2109 -3.0549 H 0 0 0 0 0 0 -8.4489 5.3985 -1.4188 H 0 0 0 0 0 0 -7.4810 4.5881 -2.6533 H 0 0 0 0 0 0 -6.9483 -2.1809 -0.4634 H 0 0 0 0 0 0 -7.9598 -0.8320 -0.0175 H 0 0 0 0 0 0 -6.8508 1.0090 -0.0107 H 0 0 0 0 0 0 -6.5627 3.0545 -0.1534 H 0 0 0 0 0 0 -3.1922 3.3782 -1.7246 H 0 0 0 0 0 0 -1.4701 5.0163 -0.9881 H 0 0 0 0 0 0 -1.8240 6.3397 1.0955 H 0 0 0 0 0 0 -3.8851 5.9988 2.4486 H 0 0 0 0 0 0 -5.0803 2.4393 2.4649 H 0 0 0 0 0 0 -5.8767 3.3353 3.7359 H 0 0 0 0 0 0 -8.2964 2.8947 2.8012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 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 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 48 1 0 0 0 19 49 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03973394 > 25.4907 > 6.67131e-05 > 1 $$$$ ZINC03973395 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 2.1201 -3.6606 -0.5738 C 0 0 0 0 0 0 2.5875 -2.6338 0.4320 C 0 0 0 0 0 0 3.4568 -2.9700 1.4774 C 0 0 0 0 0 0 3.8164 -1.9225 2.3317 C 0 0 0 0 0 0 3.3188 -0.6890 2.1784 N 0 0 0 0 0 0 2.5781 -0.4580 1.0967 C 0 0 0 0 0 0 2.1242 -1.3903 0.2625 N 0 0 0 0 0 0 2.0495 0.7654 0.9018 O 0 0 0 0 0 0 2.6542 1.8893 1.5571 C 0 0 1 0 0 0 2.7600 1.6902 2.6239 H 0 0 0 0 0 0 4.0874 2.1043 1.0067 C 0 0 0 0 0 0 4.3336 1.7549 -0.1694 O 0 0 0 0 0 0 1.6941 3.1317 1.3990 C 0 0 0 0 0 0 1.4029 3.3779 -0.0964 C 0 0 0 0 0 0 2.1352 4.3495 -0.8187 C 0 0 0 0 0 0 1.8734 4.5844 -2.1824 C 0 0 0 0 0 0 0.8770 3.8455 -2.8469 C 0 0 0 0 0 0 0.1512 2.8639 -2.1469 C 0 0 0 0 0 0 0.4161 2.6300 -0.7834 C 0 0 0 0 0 0 0.3463 2.9575 2.1404 C 0 0 0 0 0 0 -0.5550 4.0479 2.1502 C 0 0 0 0 0 0 -1.7947 3.9623 2.8121 C 0 0 0 0 0 0 -2.1535 2.7772 3.4795 C 0 0 0 0 0 0 -1.2687 1.6833 3.4835 C 0 0 0 0 0 0 -0.0283 1.7720 2.8216 C 0 0 0 0 0 0 2.2828 4.3360 1.9166 O 0 0 0 0 0 0 2.7263 4.3187 3.2723 C 0 0 0 0 0 0 3.0045 5.7524 3.7339 C 0 0 0 0 0 0 2.3215 6.2205 4.6498 O 0 0 0 0 0 0 4.0906 6.5332 3.0664 C 0 0 0 0 0 0 4.8947 5.9808 2.0470 C 0 0 0 0 0 0 5.9090 6.7424 1.4423 C 0 0 0 0 0 0 6.1454 8.0804 1.8418 C 0 0 0 0 0 0 5.3468 8.6477 2.8614 C 0 0 0 0 0 0 4.3275 7.8680 3.4651 C 0 0 0 0 0 0 5.6160 9.9552 3.2144 O 0 0 0 0 0 0 4.8283 10.5543 4.2312 C 0 0 0 0 0 0 7.1247 8.8799 1.2872 O 0 0 0 0 0 0 7.9467 8.3222 0.2731 C 0 0 0 0 0 0 4.6805 -2.1642 3.3780 O 0 0 0 0 0 0 5.2219 -1.0239 4.0402 C 0 0 0 0 0 0 1.0336 -3.6386 -0.6562 H 0 0 0 0 0 0 2.5437 -3.4366 -1.5528 H 0 0 0 0 0 0 2.4253 -4.6656 -0.2849 H 0 0 0 0 0 0 3.8521 -3.9630 1.6161 H 0 0 0 0 0 0 2.9253 4.9010 -0.3298 H 0 0 0 0 0 0 2.4553 5.3194 -2.7176 H 0 0 0 0 0 0 0.6866 4.0162 -3.8956 H 0 0 0 0 0 0 -0.5978 2.2764 -2.6556 H 0 0 0 0 0 0 -0.1312 1.8583 -0.2627 H 0 0 0 0 0 0 -0.2810 4.9605 1.6397 H 0 0 0 0 0 0 -2.4659 4.8082 2.8062 H 0 0 0 0 0 0 -3.1034 2.7081 3.9886 H 0 0 0 0 0 0 -1.5370 0.7711 3.9957 H 0 0 0 0 0 0 0.6223 0.9120 2.8544 H 0 0 0 0 0 0 1.9623 3.8921 3.9217 H 0 0 0 0 0 0 3.6268 3.7229 3.4018 H 0 0 0 0 0 0 4.7525 4.9650 1.7066 H 0 0 0 0 0 0 6.4899 6.2606 0.6709 H 0 0 0 0 0 0 3.7058 8.2787 4.2452 H 0 0 0 0 0 0 5.1636 11.5794 4.3871 H 0 0 0 0 0 0 3.7751 10.5913 3.9496 H 0 0 0 0 0 0 4.9327 10.0256 5.1795 H 0 0 0 0 0 0 8.6691 9.0691 -0.0550 H 0 0 0 0 0 0 8.5067 7.4617 0.6420 H 0 0 0 0 0 0 7.3600 8.0263 -0.5976 H 0 0 0 0 0 0 5.9643 -1.3432 4.7704 H 0 0 0 0 0 0 5.7152 -0.3506 3.3359 H 0 0 0 0 0 0 4.4481 -0.4681 4.5717 H 0 0 0 0 0 0 4.9479 2.5504 1.8011 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 40 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 70 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 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 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M CHG 1 70 -1 M END > ZINC03973395 > 9_R_8_11_13_10 > -78.5182 > 8.76239e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC03973628 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -13.2095 0.6416 3.1177 C 0 0 0 0 0 0 -13.0474 -0.6094 2.4915 C 0 0 0 0 0 0 -12.5133 -0.6812 1.1897 C 0 0 0 0 0 0 -12.1360 0.4948 0.5058 C 0 0 0 0 0 0 -12.3096 1.7467 1.1374 C 0 0 0 0 0 0 -12.8410 1.8197 2.4400 C 0 0 0 0 0 0 -11.5742 0.3985 -0.8427 C 0 0 0 0 0 0 -12.0938 -0.4085 -1.7800 N 0 0 0 0 0 0 -11.3291 -0.2345 -2.9250 N 0 0 0 0 0 0 -10.3905 0.6601 -2.6066 C 0 0 0 0 0 0 -10.5082 1.0644 -1.3305 N 0 0 0 0 0 0 -9.6621 1.9575 -0.6289 C 0 0 0 0 0 0 -9.0363 1.5400 0.5680 C 0 0 0 0 0 0 -8.2016 2.4243 1.2780 C 0 0 0 0 0 0 -7.9734 3.7220 0.7838 C 0 0 0 0 0 0 -8.5867 4.1382 -0.4112 C 0 0 0 0 0 0 -9.4388 3.2652 -1.1123 C 0 0 0 0 0 0 -9.1694 1.2184 -3.7469 S 0 0 0 0 0 0 -8.0654 -0.2150 -3.6151 C 0 0 0 0 0 0 -7.3159 -0.2691 -2.2871 C 0 0 0 0 0 0 -7.4127 -1.2665 -1.5719 O 0 0 0 0 0 0 -6.5776 0.8064 -1.9781 N 0 0 0 0 0 0 -5.8519 0.9389 -0.8461 N 0 0 0 0 0 0 -5.1989 2.0424 -0.7350 C 0 0 0 0 0 0 -4.4527 2.4112 0.4798 C 0 0 0 0 0 0 -4.5939 1.6561 1.6684 C 0 0 0 0 0 0 -3.9123 2.0288 2.8426 C 0 0 0 0 0 0 -3.0774 3.1607 2.8384 C 0 0 0 0 0 0 -2.9240 3.9141 1.6596 C 0 0 0 0 0 0 -3.6098 3.5515 0.4790 C 0 0 0 0 0 0 -3.4075 4.2703 -0.6763 O 0 0 0 0 0 0 -3.8538 5.6292 -0.6471 C 0 0 0 0 0 0 -5.3592 5.7444 -0.9204 C 0 0 0 0 0 0 -6.0382 6.4121 -0.1099 O 0 0 0 0 0 0 -13.6154 0.6982 4.1172 H 0 0 0 0 0 0 -13.3299 -1.5149 3.0084 H 0 0 0 0 0 0 -12.3871 -1.6414 0.7093 H 0 0 0 0 0 0 -12.0291 2.6564 0.6254 H 0 0 0 0 0 0 -12.9616 2.7814 2.9175 H 0 0 0 0 0 0 -9.1805 0.5360 0.9395 H 0 0 0 0 0 0 -7.7080 2.1008 2.1817 H 0 0 0 0 0 0 -7.2981 4.4010 1.2882 H 0 0 0 0 0 0 -8.3624 5.1237 -0.8006 H 0 0 0 0 0 0 -9.8902 3.6034 -2.0332 H 0 0 0 0 0 0 -7.3370 -0.1765 -4.4243 H 0 0 0 0 0 0 -8.6428 -1.1306 -3.7487 H 0 0 0 0 0 0 -6.5971 1.6277 -2.5714 H 0 0 0 0 0 0 -5.1959 2.7577 -1.5593 H 0 0 0 0 0 0 -5.2421 0.7918 1.6846 H 0 0 0 0 0 0 -4.0363 1.4482 3.7446 H 0 0 0 0 0 0 -2.5533 3.4526 3.7362 H 0 0 0 0 0 0 -2.2719 4.7743 1.6564 H 0 0 0 0 0 0 -3.6070 6.1282 0.2904 H 0 0 0 0 0 0 -3.3322 6.1744 -1.4329 H 0 0 0 0 0 0 -5.8131 5.1576 -1.9289 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 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 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 1 0 0 0 19 20 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 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 25 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 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03973628 > 28.2727 > 8.03996e-05 > 1 $$$$ ZINC03973856 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.4901 1.2484 -5.8779 C 0 0 0 0 0 0 0.0672 0.7303 -5.8655 C 0 0 0 0 0 0 -1.0085 1.6210 -5.6756 C 0 0 0 0 0 0 -2.3310 1.1373 -5.6501 C 0 0 0 0 0 0 -2.5919 -0.2422 -5.8073 C 0 0 0 0 0 0 -1.5104 -1.1279 -6.0034 C 0 0 0 0 0 0 -0.1871 -0.6461 -6.0310 C 0 0 0 0 0 0 -3.9564 -0.7716 -5.7639 C 0 0 0 0 0 0 -4.3938 -1.7241 -6.6027 N 0 0 0 0 0 0 -5.7123 -1.9921 -6.2551 N 0 0 0 0 0 0 -5.9861 -1.1938 -5.2199 C 0 0 0 0 0 0 -4.9362 -0.4222 -4.9089 N 0 0 0 0 0 0 -4.8719 0.5096 -3.8523 C 0 0 0 0 0 0 -4.1505 0.2020 -2.6824 C 0 0 0 0 0 0 -4.1070 1.1245 -1.6217 C 0 0 0 0 0 0 -4.7889 2.3624 -1.7130 C 0 0 0 0 0 0 -5.4895 2.6677 -2.8966 C 0 0 0 0 0 0 -5.5388 1.7476 -3.9611 C 0 0 0 0 0 0 -4.8103 3.3025 -0.7077 O 0 0 0 0 0 0 -4.4789 2.8545 0.6025 C 0 0 0 0 0 0 -7.5140 -1.1464 -4.3432 S 0 0 0 0 0 0 -8.1563 -2.7858 -4.8025 C 0 0 0 0 0 0 -9.2739 -3.2565 -3.8792 C 0 0 0 0 0 0 -10.3232 -3.6920 -4.3527 O 0 0 0 0 0 0 -9.0234 -3.1755 -2.5642 N 0 0 0 0 0 0 -9.8882 -3.5404 -1.5849 N 0 0 0 0 0 0 -9.5163 -3.4614 -0.3522 C 0 0 0 0 0 0 -8.2289 -2.9327 0.1380 C 0 0 0 0 0 0 -7.4890 -3.6990 1.0623 C 0 0 0 0 0 0 -6.2571 -3.2254 1.5548 C 0 0 0 0 0 0 -5.7515 -1.9735 1.1436 C 0 0 0 0 0 0 -6.5003 -1.2002 0.2293 C 0 0 0 0 0 0 -7.7311 -1.6731 -0.2700 C 0 0 0 0 0 0 -4.4379 -1.4721 1.6810 C 0 0 0 0 0 0 -4.0396 -0.3384 1.3345 O 0 0 0 0 0 0 1.8950 1.2524 -4.8655 H 0 0 0 0 0 0 2.1282 0.6216 -6.5013 H 0 0 0 0 0 0 1.5308 2.2654 -6.2688 H 0 0 0 0 0 0 -0.8257 2.6774 -5.5414 H 0 0 0 0 0 0 -3.1433 1.8334 -5.5058 H 0 0 0 0 0 0 -1.6997 -2.1850 -6.1252 H 0 0 0 0 0 0 0.6289 -1.3401 -6.1720 H 0 0 0 0 0 0 -3.6370 -0.7431 -2.5759 H 0 0 0 0 0 0 -3.5513 0.8490 -0.7369 H 0 0 0 0 0 0 -6.0093 3.6107 -2.9748 H 0 0 0 0 0 0 -6.0981 1.9909 -4.8523 H 0 0 0 0 0 0 -4.6557 3.6591 1.3155 H 0 0 0 0 0 0 -5.1017 2.0106 0.9022 H 0 0 0 0 0 0 -3.4287 2.5718 0.6838 H 0 0 0 0 0 0 -8.5096 -2.7607 -5.8337 H 0 0 0 0 0 0 -7.3552 -3.5238 -4.7539 H 0 0 0 0 0 0 -8.1356 -2.8064 -2.2496 H 0 0 0 0 0 0 -10.2048 -3.8387 0.4043 H 0 0 0 0 0 0 -7.8529 -4.6600 1.3948 H 0 0 0 0 0 0 -5.6852 -3.8146 2.2582 H 0 0 0 0 0 0 -6.1200 -0.2357 -0.0766 H 0 0 0 0 0 0 -8.2932 -1.0531 -0.9536 H 0 0 0 0 0 0 -3.7864 -2.2076 2.4542 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973856 > 15.1348 > 7.72664e-05 > 1 $$$$ ZINC03973861 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -13.2760 16.8583 0.4169 C 0 0 0 0 0 0 -12.5931 15.5805 -0.0244 C 0 0 0 0 0 0 -13.3407 14.3955 -0.1796 C 0 0 0 0 0 0 -12.7040 13.2072 -0.5878 C 0 0 0 0 0 0 -11.3157 13.1896 -0.8409 C 0 0 0 0 0 0 -10.5725 14.3816 -0.6902 C 0 0 0 0 0 0 -11.2071 15.5704 -0.2806 C 0 0 0 0 0 0 -10.6729 11.9398 -1.2497 C 0 0 0 0 0 0 -11.2136 11.1047 -2.1481 N 0 0 0 0 0 0 -10.3407 10.0320 -2.2745 N 0 0 0 0 0 0 -9.3312 10.2773 -1.4357 C 0 0 0 0 0 0 -9.5056 11.4437 -0.7958 N 0 0 0 0 0 0 -8.6613 12.0017 0.1890 C 0 0 0 0 0 0 -9.1016 12.0961 1.5251 C 0 0 0 0 0 0 -8.2669 12.6639 2.5070 C 0 0 0 0 0 0 -6.9790 13.1452 2.1626 C 0 0 0 0 0 0 -6.5508 13.0470 0.8237 C 0 0 0 0 0 0 -7.3816 12.4795 -0.1605 C 0 0 0 0 0 0 -6.1000 13.7154 3.0558 O 0 0 0 0 0 0 -6.4655 13.7490 4.4276 C 0 0 0 0 0 0 -7.9466 9.2179 -1.1624 S 0 0 0 0 0 0 -8.4281 7.8204 -2.2378 C 0 0 0 0 0 0 -7.4641 6.6332 -2.2207 C 0 0 0 0 0 0 -7.6787 5.6739 -2.9588 O 0 0 0 0 0 0 -6.4205 6.7076 -1.3806 N 0 0 0 0 0 0 -5.4771 5.7489 -1.2215 N 0 0 0 0 0 0 -4.5485 5.9949 -0.3661 C 0 0 0 0 0 0 -3.4557 5.0547 -0.0748 C 0 0 0 0 0 0 -2.4833 5.4169 0.8826 C 0 0 0 0 0 0 -1.4231 4.5414 1.1894 C 0 0 0 0 0 0 -1.3156 3.2901 0.5462 C 0 0 0 0 0 0 -2.2881 2.9286 -0.4118 C 0 0 0 0 0 0 -3.3511 3.8021 -0.7220 C 0 0 0 0 0 0 -0.1811 2.3582 0.8791 C 0 0 0 0 0 0 0.6576 2.7197 1.7351 O 0 0 0 0 0 0 -13.2666 16.9335 1.5044 H 0 0 0 0 0 0 -12.7693 17.7324 0.0069 H 0 0 0 0 0 0 -14.3125 16.8826 0.0791 H 0 0 0 0 0 0 -14.4043 14.3910 0.0113 H 0 0 0 0 0 0 -13.2821 12.3017 -0.7090 H 0 0 0 0 0 0 -9.5117 14.3912 -0.8922 H 0 0 0 0 0 0 -10.6244 16.4734 -0.1670 H 0 0 0 0 0 0 -10.0820 11.7357 1.8022 H 0 0 0 0 0 0 -8.6393 12.7197 3.5182 H 0 0 0 0 0 0 -5.5697 13.4089 0.5523 H 0 0 0 0 0 0 -7.0311 12.4111 -1.1804 H 0 0 0 0 0 0 -5.6532 14.1899 5.0054 H 0 0 0 0 0 0 -7.3539 14.3611 4.5882 H 0 0 0 0 0 0 -6.6409 12.7458 4.8188 H 0 0 0 0 0 0 -8.5180 8.1723 -3.2660 H 0 0 0 0 0 0 -9.4112 7.4573 -1.9372 H 0 0 0 0 0 0 -6.3197 7.5372 -0.8141 H 0 0 0 0 0 0 -4.5500 6.9382 0.1825 H 0 0 0 0 0 0 -2.5372 6.3666 1.3926 H 0 0 0 0 0 0 -0.6778 4.8168 1.9224 H 0 0 0 0 0 0 -2.2052 1.9699 -0.9044 H 0 0 0 0 0 0 -4.0816 3.5003 -1.4585 H 0 0 0 0 0 0 -0.1157 1.2563 0.2901 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973861 > 24.4278 > 9.61456e-05 > 1 $$$$ ZINC03973865 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.1521 -0.2688 -8.2932 C 0 0 0 0 0 0 1.7285 -0.1050 -6.8488 C 0 0 0 0 0 0 1.1528 -1.1852 -6.1516 C 0 0 0 0 0 0 0.7413 -1.0223 -4.8148 C 0 0 0 0 0 0 0.8878 0.2197 -4.1577 C 0 0 0 0 0 0 1.4843 1.2920 -4.8606 C 0 0 0 0 0 0 1.8958 1.1333 -6.1981 C 0 0 0 0 0 0 0.4323 0.3556 -2.7671 C 0 0 0 0 0 0 0.4622 -0.6728 -1.9029 N 0 0 0 0 0 0 -0.0088 -0.1981 -0.6885 N 0 0 0 0 0 0 -0.3001 1.0888 -0.8863 C 0 0 0 0 0 0 -0.0493 1.4569 -2.1517 N 0 0 0 0 0 0 -0.3043 2.7271 -2.7152 C 0 0 0 0 0 0 -1.3011 2.8652 -3.6984 C 0 0 0 0 0 0 -1.5838 4.1239 -4.2550 C 0 0 0 0 0 0 -0.8620 5.2700 -3.8412 C 0 0 0 0 0 0 0.1488 5.1209 -2.8695 C 0 0 0 0 0 0 0.4283 3.8608 -2.3045 C 0 0 0 0 0 0 -1.0829 6.5380 -4.3319 O 0 0 0 0 0 0 -2.2038 6.7210 -5.1880 C 0 0 0 0 0 0 -0.8975 2.1910 0.3563 S 0 0 0 0 0 0 -1.8609 1.0381 1.3906 C 0 0 0 0 0 0 -3.3545 1.0131 1.0699 C 0 0 0 0 0 0 -4.1628 1.0510 1.9978 O 0 0 0 0 0 0 -3.7131 0.9231 -0.2199 N 0 0 0 0 0 0 -4.9916 1.0290 -0.6629 N 0 0 0 0 0 0 -5.2670 0.7713 -1.8988 C 0 0 0 0 0 0 -4.3636 0.1177 -2.8794 C 0 0 0 0 0 0 -3.7215 -1.0789 -2.4700 C 0 0 0 0 0 0 -2.8567 -1.7803 -3.3277 C 0 0 0 0 0 0 -2.6308 -1.3013 -4.6264 C 0 0 0 0 0 0 -3.2606 -0.1193 -5.0517 C 0 0 0 0 0 0 -4.1339 0.6053 -4.2047 C 0 0 0 0 0 0 -4.7380 1.8770 -4.7619 C 0 0 0 0 0 0 -5.8004 2.3364 -4.2947 O 0 0 0 0 0 0 1.3309 0.0060 -8.9557 H 0 0 0 0 0 0 3.0069 0.3679 -8.5225 H 0 0 0 0 0 0 2.4334 -1.3009 -8.5031 H 0 0 0 0 0 0 1.0153 -2.1396 -6.6385 H 0 0 0 0 0 0 0.2963 -1.8553 -4.2897 H 0 0 0 0 0 0 1.6310 2.2494 -4.3857 H 0 0 0 0 0 0 2.3321 1.9712 -6.7225 H 0 0 0 0 0 0 -1.8667 2.0115 -4.0370 H 0 0 0 0 0 0 -2.3718 4.1704 -4.9948 H 0 0 0 0 0 0 0.7034 5.9889 -2.5465 H 0 0 0 0 0 0 1.1955 3.7717 -1.5497 H 0 0 0 0 0 0 -2.3008 7.7775 -5.4364 H 0 0 0 0 0 0 -2.0849 6.1723 -6.1234 H 0 0 0 0 0 0 -3.1321 6.4095 -4.7059 H 0 0 0 0 0 0 -1.4669 0.0238 1.3671 H 0 0 0 0 0 0 -1.7535 1.3721 2.4224 H 0 0 0 0 0 0 -3.0179 0.8495 -0.9471 H 0 0 0 0 0 0 -6.2637 1.0367 -2.2533 H 0 0 0 0 0 0 -3.9023 -1.4739 -1.4804 H 0 0 0 0 0 0 -2.3743 -2.6854 -2.9897 H 0 0 0 0 0 0 -1.9766 -1.8321 -5.3016 H 0 0 0 0 0 0 -3.0770 0.2495 -6.0517 H 0 0 0 0 0 0 -4.1397 2.4402 -5.7065 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973865 > 19.5588 > 6.55467e-05 > 1 $$$$ ZINC03973868 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.5387 -0.0642 -3.2629 C 0 0 0 0 0 0 3.7340 0.1437 -1.9974 C 0 0 0 0 0 0 2.9048 -0.8865 -1.5092 C 0 0 0 0 0 0 2.1381 -0.6842 -0.3451 C 0 0 0 0 0 0 2.1893 0.5487 0.3391 C 0 0 0 0 0 0 3.0277 1.5751 -0.1493 C 0 0 0 0 0 0 3.7943 1.3750 -1.3138 C 0 0 0 0 0 0 1.3707 0.7445 1.5355 C 0 0 0 0 0 0 1.2711 -0.1776 2.5056 N 0 0 0 0 0 0 0.4196 0.3445 3.4701 N 0 0 0 0 0 0 0.0493 1.5445 3.0189 C 0 0 0 0 0 0 0.6264 1.8253 1.8416 N 0 0 0 0 0 0 0.4310 2.9856 1.0588 C 0 0 0 0 0 0 -0.1639 2.8799 -0.2126 C 0 0 0 0 0 0 -0.3832 4.0310 -0.9886 C 0 0 0 0 0 0 -0.0212 5.3101 -0.5047 C 0 0 0 0 0 0 0.5959 5.4051 0.7591 C 0 0 0 0 0 0 0.8235 4.2536 1.5391 C 0 0 0 0 0 0 -0.2381 6.4802 -1.1984 O 0 0 0 0 0 0 -1.0583 6.4030 -2.3610 C 0 0 0 0 0 0 -1.0422 2.6442 3.8643 S 0 0 0 0 0 0 -2.2581 1.4311 4.4825 C 0 0 0 0 0 0 -3.3292 0.9892 3.4805 C 0 0 0 0 0 0 -4.2101 0.2190 3.8620 O 0 0 0 0 0 0 -3.2735 1.4858 2.2342 N 0 0 0 0 0 0 -4.2321 1.3035 1.2954 N 0 0 0 0 0 0 -4.0077 1.8199 0.1372 C 0 0 0 0 0 0 -5.0036 1.8007 -0.9626 C 0 0 0 0 0 0 -6.3325 1.3999 -0.6687 C 0 0 0 0 0 0 -7.3452 1.4527 -1.6447 C 0 0 0 0 0 0 -7.0485 1.9190 -2.9360 C 0 0 0 0 0 0 -5.7338 2.3089 -3.2489 C 0 0 0 0 0 0 -4.6988 2.2359 -2.2896 C 0 0 0 0 0 0 -3.3116 2.6169 -2.7377 C 0 0 0 0 0 0 -2.3380 1.9324 -2.3548 O 0 0 0 0 0 0 3.9496 0.2328 -4.1311 H 0 0 0 0 0 0 5.4522 0.5304 -3.2467 H 0 0 0 0 0 0 4.8184 -1.1116 -3.3788 H 0 0 0 0 0 0 2.8402 -1.8305 -2.0303 H 0 0 0 0 0 0 1.4943 -1.4721 0.0196 H 0 0 0 0 0 0 3.0777 2.5248 0.3619 H 0 0 0 0 0 0 4.4172 2.1757 -1.6852 H 0 0 0 0 0 0 -0.4715 1.9224 -0.6129 H 0 0 0 0 0 0 -0.8489 3.8975 -1.9554 H 0 0 0 0 0 0 0.8815 6.3756 1.1357 H 0 0 0 0 0 0 1.2841 4.3511 2.5109 H 0 0 0 0 0 0 -2.0312 5.9592 -2.1412 H 0 0 0 0 0 0 -1.2355 7.4060 -2.7475 H 0 0 0 0 0 0 -0.5775 5.8266 -3.1527 H 0 0 0 0 0 0 -1.7589 0.5504 4.8856 H 0 0 0 0 0 0 -2.7794 1.8904 5.3216 H 0 0 0 0 0 0 -2.5214 2.1058 1.9707 H 0 0 0 0 0 0 -3.0541 2.3159 -0.0470 H 0 0 0 0 0 0 -6.5909 1.0627 0.3246 H 0 0 0 0 0 0 -8.3502 1.1476 -1.3956 H 0 0 0 0 0 0 -7.8200 1.9735 -3.6892 H 0 0 0 0 0 0 -5.4920 2.6577 -4.2433 H 0 0 0 0 0 0 -3.1747 3.6017 -3.4971 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03973868 > 13.3814 > 8.59974e-05 > 1 $$$$ ZINC03973915 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.3474 3.8128 3.7497 C 0 0 0 0 0 0 -2.0408 3.7510 2.9572 C 0 0 0 0 0 0 -2.2824 3.0169 1.7692 O 0 0 0 0 0 0 -1.2478 2.8236 0.8768 C 0 0 0 0 0 0 0.0647 3.3198 1.0811 C 0 0 0 0 0 0 1.0885 3.0936 0.1391 C 0 0 0 0 0 0 0.7874 2.3598 -1.0265 C 0 0 0 0 0 0 -0.5101 1.8630 -1.2420 C 0 0 0 0 0 0 -1.5383 2.0862 -0.2939 C 0 0 0 0 0 0 -2.8284 1.6221 -0.4455 O 0 0 0 0 0 0 -3.1437 0.8632 -1.6134 C 0 0 0 0 0 0 -4.6062 0.4094 -1.6099 C 0 0 0 0 0 0 -5.4187 1.0898 -2.2762 O 0 0 0 0 0 0 2.4363 3.6129 0.4307 C 0 0 0 0 0 0 3.6309 3.0599 0.1249 C 0 0 0 0 0 0 4.8938 3.7069 0.4484 C 0 0 0 0 0 0 4.9714 4.8017 1.0126 O 0 0 0 0 0 0 5.9781 2.9846 0.0733 N 0 0 0 0 0 0 5.7250 1.7514 -0.5369 C 0 0 0 0 0 0 6.6889 0.9954 -0.9631 N 0 0 0 0 0 0 6.3316 -0.2095 -1.5621 C 0 0 0 0 0 0 6.1010 -1.3607 -0.7767 C 0 0 0 0 0 0 5.7588 -2.5805 -1.3924 C 0 0 0 0 0 0 5.6569 -2.6589 -2.7938 C 0 0 0 0 0 0 5.8973 -1.5175 -3.5810 C 0 0 0 0 0 0 6.2390 -0.2964 -2.9678 C 0 0 0 0 0 0 5.3361 -3.8332 -3.3846 F 0 0 0 0 0 0 3.9405 1.4964 -0.6103 S 0 0 0 0 0 0 7.3070 3.4539 0.3538 C 0 0 0 0 0 0 7.7431 4.7102 -0.1340 C 0 0 0 0 0 0 9.0470 5.1688 0.1369 C 0 0 0 0 0 0 9.9297 4.3790 0.8953 C 0 0 0 0 0 0 9.5084 3.1297 1.3853 C 0 0 0 0 0 0 8.2047 2.6684 1.1182 C 0 0 0 0 0 0 11.1830 4.8203 1.1533 F 0 0 0 0 0 0 -3.2207 4.3681 4.6783 H 0 0 0 0 0 0 -4.1300 4.2991 3.1667 H 0 0 0 0 0 0 -3.6963 2.8100 3.9978 H 0 0 0 0 0 0 -1.2704 3.2633 3.5562 H 0 0 0 0 0 0 -1.7070 4.7620 2.7192 H 0 0 0 0 0 0 0.3086 3.8778 1.9707 H 0 0 0 0 0 0 1.5357 2.1844 -1.7829 H 0 0 0 0 0 0 -0.6975 1.3114 -2.1499 H 0 0 0 0 0 0 -2.9708 1.4586 -2.5108 H 0 0 0 0 0 0 -2.5158 -0.0268 -1.6695 H 0 0 0 0 0 0 2.4420 4.5841 0.9083 H 0 0 0 0 0 0 6.1855 -1.3149 0.2994 H 0 0 0 0 0 0 5.5770 -3.4605 -0.7938 H 0 0 0 0 0 0 5.8222 -1.5847 -4.6560 H 0 0 0 0 0 0 6.4310 0.5719 -3.5816 H 0 0 0 0 0 0 7.0771 5.3333 -0.7139 H 0 0 0 0 0 0 9.3727 6.1289 -0.2343 H 0 0 0 0 0 0 10.1896 2.5268 1.9667 H 0 0 0 0 0 0 7.9006 1.7059 1.5036 H 0 0 0 0 0 0 -4.8802 -0.6428 -0.9899 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 55 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 28 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 29 1 0 0 0 19 20 2 0 0 0 19 28 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 29 34 2 0 0 0 29 30 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 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03973915 > 55.0413 > 9.44816e-05 > 1 $$$$ ZINC03974137 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.7847 -6.9844 2.3889 C 0 0 0 0 0 0 2.7054 -6.3822 1.4877 C 0 0 0 0 0 0 1.4914 -6.3243 2.2224 O 0 0 0 0 0 0 0.3870 -5.7651 1.6179 C 0 0 0 0 0 0 -0.7776 -5.6530 2.4027 C 0 0 0 0 0 0 -1.9531 -5.0855 1.8762 C 0 0 0 0 0 0 -1.9759 -4.6192 0.5438 C 0 0 0 0 0 0 -0.8178 -4.7392 -0.2559 C 0 0 0 0 0 0 0.3558 -5.3061 0.2774 C 0 0 0 0 0 0 -3.1562 -4.0135 0.0154 N 0 0 0 0 0 0 -4.0949 -4.8364 -0.5308 C 0 0 0 0 0 0 -3.9878 -6.0659 -0.5882 O 0 0 0 0 0 0 -5.3208 -4.1742 -1.0886 C 0 0 0 0 0 0 -6.3613 -4.9244 -1.6794 C 0 0 0 0 0 0 -7.4972 -4.2696 -2.1941 C 0 0 0 0 0 0 -7.5929 -2.8667 -2.1186 C 0 0 0 0 0 0 -6.5549 -2.1191 -1.5292 C 0 0 0 0 0 0 -5.4158 -2.7692 -1.0123 C 0 0 0 0 0 0 -4.3995 -2.0070 -0.4313 N 0 0 0 0 0 0 -3.3467 -2.6007 0.0479 C 0 0 0 0 0 0 -1.9582 -1.7042 0.8378 S 0 0 0 0 0 0 -2.5098 0.0260 0.6828 C 0 0 0 0 0 0 -1.5134 1.0718 1.1842 C 0 0 0 0 0 0 -1.7668 2.2621 1.0115 O 0 0 0 0 0 0 -0.4023 0.6307 1.7957 N 0 0 0 0 0 0 0.5849 1.4261 2.2706 N 0 0 0 0 0 0 1.5895 0.8353 2.8151 C 0 0 0 0 0 0 2.7436 1.5616 3.3654 C 0 0 0 0 0 0 2.8279 2.9724 3.3287 C 0 0 0 0 0 0 3.9547 3.6310 3.8629 C 0 0 0 0 0 0 5.0118 2.8944 4.4406 C 0 0 0 0 0 0 4.9233 1.4866 4.4770 C 0 0 0 0 0 0 3.7995 0.8246 3.9445 C 0 0 0 0 0 0 6.2161 3.5964 5.0088 C 0 0 0 0 0 0 7.1305 2.9037 5.5094 O 0 0 0 0 0 0 3.9314 -6.3747 3.2808 H 0 0 0 0 0 0 3.5083 -7.9884 2.7111 H 0 0 0 0 0 0 4.7390 -7.0490 1.8664 H 0 0 0 0 0 0 2.5822 -7.0016 0.5981 H 0 0 0 0 0 0 3.0086 -5.3828 1.1713 H 0 0 0 0 0 0 -0.7641 -6.0058 3.4235 H 0 0 0 0 0 0 -2.8318 -5.0090 2.5002 H 0 0 0 0 0 0 -0.8220 -4.3930 -1.2794 H 0 0 0 0 0 0 1.2206 -5.3775 -0.3638 H 0 0 0 0 0 0 -6.2878 -6.0016 -1.7378 H 0 0 0 0 0 0 -8.2932 -4.8436 -2.6462 H 0 0 0 0 0 0 -8.4629 -2.3621 -2.5127 H 0 0 0 0 0 0 -6.6355 -1.0426 -1.4748 H 0 0 0 0 0 0 -3.4456 0.1537 1.2273 H 0 0 0 0 0 0 -2.7196 0.2392 -0.3657 H 0 0 0 0 0 0 -0.2597 -0.3623 1.9045 H 0 0 0 0 0 0 1.6109 -0.2537 2.8823 H 0 0 0 0 0 0 2.0344 3.5608 2.8916 H 0 0 0 0 0 0 4.0232 4.7095 3.8358 H 0 0 0 0 0 0 5.7333 0.9244 4.9201 H 0 0 0 0 0 0 3.7629 -0.2533 3.9872 H 0 0 0 0 0 0 6.2617 4.8457 4.9601 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03974137 > 35.8836 > 9.77082e-05 > 1 $$$$ ZINC03974141 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.0504 -9.8061 -2.5778 C 0 0 0 0 0 0 -0.8986 -8.4851 -1.8219 C 0 0 0 0 0 0 -0.3780 -7.5160 -2.7190 O 0 0 0 0 0 0 -0.2263 -6.2229 -2.2683 C 0 0 0 0 0 0 0.1762 -5.2618 -3.2166 C 0 0 0 0 0 0 0.3554 -3.9147 -2.8501 C 0 0 0 0 0 0 0.1314 -3.5106 -1.5158 C 0 0 0 0 0 0 -0.2658 -4.4673 -0.5561 C 0 0 0 0 0 0 -0.4443 -5.8134 -0.9292 C 0 0 0 0 0 0 0.2975 -2.1431 -1.1411 N 0 0 0 0 0 0 1.5150 -1.7703 -0.6555 C 0 0 0 0 0 0 2.4652 -2.5447 -0.4972 O 0 0 0 0 0 0 1.6763 -0.3228 -0.2933 C 0 0 0 0 0 0 2.8973 0.1825 0.2051 C 0 0 0 0 0 0 3.0135 1.5474 0.5332 C 0 0 0 0 0 0 1.9105 2.4062 0.3635 C 0 0 0 0 0 0 0.6930 1.9015 -0.1332 C 0 0 0 0 0 0 0.5713 0.5364 -0.4633 C 0 0 0 0 0 0 -0.6461 0.0581 -0.9530 N 0 0 0 0 0 0 -0.7637 -1.1988 -1.2671 C 0 0 0 0 0 0 -2.3158 -1.9328 -1.9037 S 0 0 0 0 0 0 -3.4245 -0.4943 -1.8673 C 0 0 0 0 0 0 -4.8383 -0.8195 -2.3329 C 0 0 0 0 0 0 -5.7872 -0.6293 -1.5717 O 0 0 0 0 0 0 -4.9599 -1.2960 -3.5802 N 0 0 0 0 0 0 -6.1348 -1.5552 -4.1958 N 0 0 0 0 0 0 -6.0389 -2.0079 -5.3978 C 0 0 0 0 0 0 -7.2107 -2.2929 -6.2588 C 0 0 0 0 0 0 -8.4855 -2.3605 -5.6385 C 0 0 0 0 0 0 -9.6429 -2.6803 -6.3703 C 0 0 0 0 0 0 -9.5456 -2.9446 -7.7447 C 0 0 0 0 0 0 -8.2927 -2.8730 -8.3789 C 0 0 0 0 0 0 -7.1149 -2.5367 -7.6682 C 0 0 0 0 0 0 -5.8294 -2.4509 -8.4681 C 0 0 0 0 0 0 -4.8769 -1.7430 -8.0712 O 0 0 0 0 0 0 -1.7290 -9.6928 -3.4237 H 0 0 0 0 0 0 -0.0894 -10.1468 -2.9633 H 0 0 0 0 0 0 -1.4494 -10.5852 -1.9286 H 0 0 0 0 0 0 -0.2232 -8.6212 -0.9760 H 0 0 0 0 0 0 -1.8700 -8.1679 -1.4389 H 0 0 0 0 0 0 0.3434 -5.5638 -4.2403 H 0 0 0 0 0 0 0.6603 -3.1977 -3.5989 H 0 0 0 0 0 0 -0.4365 -4.1731 0.4692 H 0 0 0 0 0 0 -0.7486 -6.5138 -0.1675 H 0 0 0 0 0 0 3.7444 -0.4769 0.3337 H 0 0 0 0 0 0 3.9482 1.9340 0.9130 H 0 0 0 0 0 0 1.9969 3.4536 0.6129 H 0 0 0 0 0 0 -0.1495 2.5661 -0.2620 H 0 0 0 0 0 0 -3.4682 -0.1027 -0.8505 H 0 0 0 0 0 0 -3.0193 0.2966 -2.4987 H 0 0 0 0 0 0 -4.1420 -1.4451 -4.1546 H 0 0 0 0 0 0 -5.0470 -2.2066 -5.8021 H 0 0 0 0 0 0 -8.5843 -2.1778 -4.5783 H 0 0 0 0 0 0 -10.6001 -2.7295 -5.8738 H 0 0 0 0 0 0 -10.4249 -3.1971 -8.3181 H 0 0 0 0 0 0 -8.2223 -3.0670 -9.4403 H 0 0 0 0 0 0 -5.7646 -3.0804 -9.5474 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 20 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 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 20 21 1 0 0 0 21 22 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03974141 > 35.851 > 9.42347e-05 > 1 $$$$ ZINC03974195 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.2960 15.6445 2.1855 C 0 0 0 0 0 0 -2.3376 14.5464 2.2487 C 0 0 0 0 0 0 -3.0495 14.1802 1.0860 C 0 0 0 0 0 0 -4.0181 13.1583 1.1443 C 0 0 0 0 0 0 -4.2701 12.5061 2.3663 C 0 0 0 0 0 0 -3.5636 12.8656 3.5306 C 0 0 0 0 0 0 -2.5949 13.8871 3.4702 C 0 0 0 0 0 0 -5.4754 11.1843 2.4223 S 0 0 0 0 0 0 -6.5645 11.5018 1.4846 O 0 0 0 0 0 0 -5.7500 10.8517 3.8274 O 0 0 0 0 0 0 -4.6168 9.8177 1.7513 N 0 0 0 0 0 0 -5.1781 9.2743 0.5103 C 0 0 0 0 0 0 -4.3258 8.2741 -0.2670 C 0 0 0 0 0 0 -3.0163 8.6095 -0.6736 C 0 0 0 0 0 0 -2.2296 7.6771 -1.3775 C 0 0 0 0 0 0 -2.7540 6.4091 -1.6929 C 0 0 0 0 0 0 -4.0673 6.0778 -1.3098 C 0 0 0 0 0 0 -4.8514 7.0076 -0.6002 C 0 0 0 0 0 0 -3.6245 9.1761 2.4167 C 0 0 0 0 0 0 -2.3639 9.8153 2.4818 C 0 0 0 0 0 0 -1.2691 9.2092 3.1219 C 0 0 0 0 0 0 -1.4156 7.9421 3.7078 C 0 0 0 0 0 0 -2.6568 7.2848 3.6428 C 0 0 0 0 0 0 -3.7682 7.8787 2.9975 C 0 0 0 0 0 0 -5.0597 7.1049 2.9705 C 0 0 0 0 0 0 -6.1285 7.5906 3.3347 O 0 0 0 0 0 0 -4.9329 5.8634 2.4802 N 0 0 0 0 0 0 -5.9335 4.9491 2.4014 N 0 0 0 0 0 0 -5.7239 3.8145 1.8248 C 0 0 0 0 0 0 -4.4417 3.3400 1.2677 C 0 0 0 0 0 0 -3.2249 3.4527 1.9778 C 0 0 0 0 0 0 -2.0181 3.0125 1.4001 C 0 0 0 0 0 0 -2.0045 2.4376 0.1094 C 0 0 0 0 0 0 -3.2293 2.2962 -0.5859 C 0 0 0 0 0 0 -4.4360 2.7370 -0.0069 C 0 0 0 0 0 0 -0.7062 1.9932 -0.4776 C 0 0 0 0 0 0 0.3739 2.0977 0.1055 O 0 0 0 0 0 0 -0.8365 1.4711 -1.7102 O 0 0 0 0 0 0 0.3163 1.0058 -2.3900 C 0 0 0 0 0 0 -1.2235 16.1684 3.1392 H 0 0 0 0 0 0 -0.3183 15.2238 1.9495 H 0 0 0 0 0 0 -1.5485 16.3783 1.4194 H 0 0 0 0 0 0 -2.8582 14.6809 0.1475 H 0 0 0 0 0 0 -4.5713 12.8683 0.2629 H 0 0 0 0 0 0 -3.7661 12.3504 4.4589 H 0 0 0 0 0 0 -2.0533 14.1604 4.3647 H 0 0 0 0 0 0 -6.1508 8.8384 0.7454 H 0 0 0 0 0 0 -5.3811 10.0987 -0.1737 H 0 0 0 0 0 0 -2.6094 9.5807 -0.4323 H 0 0 0 0 0 0 -1.2239 7.9358 -1.6755 H 0 0 0 0 0 0 -2.1517 5.6931 -2.2333 H 0 0 0 0 0 0 -4.4741 5.1095 -1.5603 H 0 0 0 0 0 0 -5.8559 6.7405 -0.3013 H 0 0 0 0 0 0 -2.2178 10.7803 2.0210 H 0 0 0 0 0 0 -0.3170 9.7181 3.1611 H 0 0 0 0 0 0 -0.5786 7.4757 4.2078 H 0 0 0 0 0 0 -2.7589 6.3159 4.1104 H 0 0 0 0 0 0 -4.0431 5.5860 2.0935 H 0 0 0 0 0 0 -6.5787 3.1459 1.7159 H 0 0 0 0 0 0 -3.2097 3.8693 2.9750 H 0 0 0 0 0 0 -1.0960 3.1155 1.9562 H 0 0 0 0 0 0 -3.2578 1.8524 -1.5709 H 0 0 0 0 0 0 -5.3590 2.6273 -0.5591 H 0 0 0 0 0 0 0.0388 0.6155 -3.3690 H 0 0 0 0 0 0 1.0343 1.8140 -2.5358 H 0 0 0 0 0 0 0.8019 0.2061 -1.8290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 19 1 0 0 0 12 13 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 52 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 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 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 58 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC03974195 > 40.9191 > 7.84853e-05 > 1 $$$$ ZINC03974325 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5649 12.0475 -2.5330 C 0 0 0 0 0 0 2.6656 11.1566 -3.1488 C 0 0 0 0 0 0 2.0509 10.1403 -2.3911 C 0 0 0 0 0 0 2.3316 9.9996 -1.0158 C 0 0 0 0 0 0 3.2267 10.9046 -0.4047 C 0 0 0 0 0 0 3.8430 11.9220 -1.1587 C 0 0 0 0 0 0 1.6712 8.9176 -0.2665 C 0 0 0 0 0 0 2.2390 7.9937 0.5449 C 0 0 0 0 0 0 1.3646 7.0118 1.1903 C 0 0 0 0 0 0 0.1697 7.1827 1.4465 O 0 0 0 0 0 0 2.0050 5.8639 1.4423 N 0 0 0 0 0 0 1.4254 4.6648 1.6766 N 0 0 0 0 0 0 2.2947 3.7220 1.6810 C 0 0 0 0 0 0 1.9851 2.3284 1.3806 C 0 0 0 0 0 0 0.7600 1.7499 1.7760 C 0 0 0 0 0 0 0.4882 0.4027 1.4756 C 0 0 0 0 0 0 1.4345 -0.3688 0.7756 C 0 0 0 0 0 0 2.6503 0.2101 0.3634 C 0 0 0 0 0 0 2.9282 1.5624 0.6451 C 0 0 0 0 0 0 4.1264 2.0826 0.2060 O 0 0 0 0 0 0 4.0505 3.0211 -0.8801 C 0 0 0 0 0 0 4.7955 4.3286 -0.5527 C 0 0 0 0 0 0 4.1173 5.3465 -0.2647 O 0 0 0 0 0 0 -1.2572 -0.4327 2.0543 Br 0 0 0 0 0 0 3.6266 7.9236 0.7588 N 0 0 0 0 0 0 4.2320 8.4794 1.8215 C 0 0 0 0 0 0 3.6317 9.1656 2.6528 O 0 0 0 0 0 0 5.7290 8.3534 1.9055 C 0 0 0 0 0 0 6.4836 9.3934 2.4956 C 0 0 0 0 0 0 7.8862 9.2977 2.5961 C 0 0 0 0 0 0 8.5495 8.1539 2.1124 C 0 0 0 0 0 0 7.8065 7.1061 1.5370 C 0 0 0 0 0 0 6.4057 7.2036 1.4414 C 0 0 0 0 0 0 4.0410 12.8245 -3.1125 H 0 0 0 0 0 0 2.4506 11.2460 -4.2032 H 0 0 0 0 0 0 1.3698 9.4530 -2.8717 H 0 0 0 0 0 0 3.4328 10.8342 0.6521 H 0 0 0 0 0 0 4.5287 12.6039 -0.6780 H 0 0 0 0 0 0 0.5967 8.8889 -0.3882 H 0 0 0 0 0 0 2.9480 5.7888 1.0431 H 0 0 0 0 0 0 3.3522 3.9584 1.8218 H 0 0 0 0 0 0 0.0318 2.3388 2.3148 H 0 0 0 0 0 0 1.2234 -1.4035 0.5511 H 0 0 0 0 0 0 3.3747 -0.3774 -0.1810 H 0 0 0 0 0 0 4.5152 2.5715 -1.7573 H 0 0 0 0 0 0 3.0215 3.2536 -1.1603 H 0 0 0 0 0 0 4.1359 7.2286 0.2061 H 0 0 0 0 0 0 5.9783 10.2719 2.8711 H 0 0 0 0 0 0 8.4507 10.1014 3.0445 H 0 0 0 0 0 0 9.6239 8.0748 2.1841 H 0 0 0 0 0 0 8.2962 6.2177 1.1624 H 0 0 0 0 0 0 5.8681 6.3765 1.0077 H 0 0 0 0 0 0 6.0423 4.3025 -0.5478 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 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 25 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 13 2 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 24 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 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 53 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03974325 > 2.78323 > 7.87307e-05 > 1 $$$$ ZINC03974360 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.5603 2.4910 -5.7512 C 0 0 0 0 0 0 -4.0649 2.0632 -4.3708 C 0 0 0 0 0 0 -3.7618 3.0810 -3.4339 O 0 0 0 0 0 0 -4.1321 2.9293 -2.1478 C 0 0 0 0 0 0 -4.7418 1.9420 -1.7345 O 0 0 0 0 0 0 -3.7262 4.0707 -1.2784 C 0 0 0 0 0 0 -3.7620 5.3722 -1.6693 C 0 0 0 0 0 0 -3.3705 6.3785 -0.7825 N 0 0 0 0 0 0 -3.0384 6.1488 0.4486 C 0 0 0 0 0 0 -3.0169 4.8728 1.0035 N 0 0 0 0 0 0 -2.6669 4.7701 2.3050 C 0 0 0 0 0 0 -2.7141 3.7029 2.9158 O 0 0 0 0 0 0 -2.2676 6.0549 2.8763 C 0 0 0 0 0 0 -1.8025 6.3017 4.1219 C 0 0 0 0 0 0 -1.4448 5.3836 5.2221 C 0 0 0 0 0 0 -0.7125 4.1965 4.9966 C 0 0 0 0 0 0 -0.3841 3.3413 6.0637 C 0 0 0 0 0 0 -0.7798 3.6714 7.3714 C 0 0 0 0 0 0 -1.4989 4.8574 7.6101 C 0 0 0 0 0 0 -1.8339 5.7250 6.5399 C 0 0 0 0 0 0 -2.5293 6.9053 6.7028 O 0 0 0 0 0 0 -2.9169 7.3036 8.0117 C 0 0 0 0 0 0 -3.6420 8.6366 8.0125 C 0 0 0 0 0 0 -3.6220 9.4469 9.1670 C 0 0 0 0 0 0 -4.3059 10.6793 9.1801 C 0 0 0 0 0 0 -5.0228 11.1161 8.0447 C 0 0 0 0 0 0 -5.0469 10.2968 6.8948 C 0 0 0 0 0 0 -4.3644 9.0634 6.8777 C 0 0 0 0 0 0 -5.7513 12.4337 8.0615 C 0 0 0 0 0 0 -6.3745 12.7889 7.0358 O 0 0 0 0 0 0 -2.5374 7.3301 1.6999 S 0 0 0 0 0 0 -3.2598 3.6946 0.1330 C 0 0 2 0 0 0 -4.1144 3.1884 0.5838 H 0 0 0 0 0 0 -2.0654 2.7291 0.1184 C 0 0 0 0 0 0 -0.8415 3.1659 -0.4361 C 0 0 0 0 0 0 0.2815 2.3189 -0.4479 C 0 0 0 0 0 0 0.1877 1.0257 0.0964 C 0 0 0 0 0 0 -1.0269 0.5832 0.6534 C 0 0 0 0 0 0 -2.1597 1.4302 0.6745 C 0 0 0 0 0 0 -3.3573 1.0192 1.2084 O 0 0 0 0 0 0 -3.2807 0.3110 2.4359 C 0 0 0 0 0 0 -4.2407 5.8816 -3.0216 C 0 0 0 0 0 0 -3.7795 1.7277 -6.4976 H 0 0 0 0 0 0 -4.0350 3.4191 -6.0701 H 0 0 0 0 0 0 -2.4820 2.6505 -5.7404 H 0 0 0 0 0 0 -3.5916 1.1281 -4.0673 H 0 0 0 0 0 0 -5.1423 1.8933 -4.3990 H 0 0 0 0 0 0 -1.5971 7.3374 4.3529 H 0 0 0 0 0 0 -0.3988 3.9326 3.9977 H 0 0 0 0 0 0 0.1681 2.4325 5.8751 H 0 0 0 0 0 0 -0.5321 3.0161 8.1933 H 0 0 0 0 0 0 -1.7846 5.0796 8.6263 H 0 0 0 0 0 0 -3.5828 6.5584 8.4492 H 0 0 0 0 0 0 -2.0346 7.3883 8.6481 H 0 0 0 0 0 0 -3.0829 9.1328 10.0474 H 0 0 0 0 0 0 -4.2911 11.3065 10.0603 H 0 0 0 0 0 0 -5.5988 10.6305 6.0275 H 0 0 0 0 0 0 -4.3985 8.4504 5.9897 H 0 0 0 0 0 0 -0.7625 4.1586 -0.8553 H 0 0 0 0 0 0 1.2132 2.6613 -0.8743 H 0 0 0 0 0 0 1.0463 0.3707 0.0865 H 0 0 0 0 0 0 -1.0825 -0.4163 1.0560 H 0 0 0 0 0 0 -4.2604 0.3141 2.9131 H 0 0 0 0 0 0 -2.9924 -0.7283 2.2786 H 0 0 0 0 0 0 -2.5762 0.7784 3.1264 H 0 0 0 0 0 0 -5.1786 5.4067 -3.3106 H 0 0 0 0 0 0 -4.4136 6.9584 -2.9976 H 0 0 0 0 0 0 -3.4945 5.6824 -3.7910 H 0 0 0 0 0 0 -5.7086 13.1294 9.1013 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 9 31 1 0 0 0 9 10 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 2 0 0 0 13 31 1 0 0 0 14 15 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 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 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 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 69 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 63 1 0 0 0 41 64 1 0 0 0 41 65 1 0 0 0 42 66 1 0 0 0 42 67 1 0 0 0 42 68 1 0 0 0 M CHG 1 69 -1 M END > ZINC03974360 > 32_R_10_6_34_33 > 40.8019 > 7.30766e-05 > 1 > 32_R_10_6_34_33 $$$$ ZINC03974365 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 3.5487 -6.8079 -0.4213 C 0 0 0 0 0 0 2.5657 -7.8092 -0.2009 O 0 0 0 0 0 0 1.9839 -7.7922 1.0436 C 0 0 0 0 0 0 2.7656 -7.7104 2.2192 C 0 0 0 0 0 0 2.1532 -7.7010 3.4864 C 0 0 0 0 0 0 0.7529 -7.7789 3.5909 C 0 0 0 0 0 0 -0.0319 -7.8664 2.4268 C 0 0 0 0 0 0 0.5744 -7.8742 1.1509 C 0 0 0 0 0 0 -0.3174 -7.9456 -0.0930 C 0 0 1 0 0 0 0.3188 -7.9075 -0.9772 H 0 0 0 0 0 0 -1.0422 -9.2846 -0.2050 C 0 0 0 0 0 0 -2.3839 -9.3356 -0.3410 C 0 0 0 0 0 0 -3.0837 -10.6282 -0.5070 C 0 0 0 0 0 0 -4.4496 -10.6809 -0.8714 C 0 0 0 0 0 0 -5.1000 -11.9163 -1.0541 C 0 0 0 0 0 0 -4.3901 -13.1173 -0.8765 C 0 0 0 0 0 0 -3.0310 -13.0797 -0.5147 C 0 0 0 0 0 0 -2.3772 -11.8429 -0.3322 C 0 0 0 0 0 0 -0.9179 -11.8297 0.0900 C 0 0 0 0 0 0 -0.1688 -10.5306 -0.2562 C 0 0 0 0 0 0 -3.1378 -8.1585 -0.3153 N 0 0 0 0 0 0 -2.5970 -6.9824 -0.2683 C 0 0 0 0 0 0 -1.2207 -6.7776 -0.2346 N 0 0 0 0 0 0 -0.7821 -5.4989 -0.2356 C 0 0 0 0 0 0 0.4152 -5.2182 -0.2418 O 0 0 0 0 0 0 -1.8817 -4.5339 -0.2487 C 0 0 0 0 0 0 -1.8076 -3.1834 -0.2262 C 0 0 0 0 0 0 -0.6490 -2.2755 -0.3002 C 0 0 0 0 0 0 0.4091 -2.4556 -1.2169 C 0 0 0 0 0 0 1.4832 -1.5464 -1.2511 C 0 0 0 0 0 0 1.5055 -0.4419 -0.3783 C 0 0 0 0 0 0 0.4460 -0.2378 0.5385 C 0 0 0 0 0 0 -0.6168 -1.1616 0.5648 C 0 0 0 0 0 0 0.3727 0.8150 1.4221 O 0 0 0 0 0 0 1.4034 1.8032 1.3849 C 0 0 0 0 0 0 1.1532 2.9461 2.3775 C 0 0 0 0 0 0 0.0529 2.9996 2.9721 O 0 0 0 0 0 0 -3.4159 -5.3893 -0.2334 S 0 0 0 0 0 0 3.2287 -5.8379 -0.0356 H 0 0 0 0 0 0 4.5007 -7.0757 0.0371 H 0 0 0 0 0 0 3.7166 -6.6970 -1.4922 H 0 0 0 0 0 0 3.8418 -7.6574 2.1590 H 0 0 0 0 0 0 2.7589 -7.6305 4.3779 H 0 0 0 0 0 0 0.2809 -7.7664 4.5627 H 0 0 0 0 0 0 -1.1071 -7.9235 2.5137 H 0 0 0 0 0 0 -5.0089 -9.7685 -1.0177 H 0 0 0 0 0 0 -6.1435 -11.9393 -1.3318 H 0 0 0 0 0 0 -4.8878 -14.0660 -1.0148 H 0 0 0 0 0 0 -2.4920 -14.0050 -0.3722 H 0 0 0 0 0 0 -0.9031 -11.9660 1.1721 H 0 0 0 0 0 0 -0.3933 -12.6856 -0.3359 H 0 0 0 0 0 0 0.7011 -10.4312 0.3929 H 0 0 0 0 0 0 0.2152 -10.5934 -1.2746 H 0 0 0 0 0 0 -2.7516 -2.6584 -0.2135 H 0 0 0 0 0 0 0.4046 -3.2904 -1.9012 H 0 0 0 0 0 0 2.2930 -1.6948 -1.9491 H 0 0 0 0 0 0 2.3423 0.2378 -0.4282 H 0 0 0 0 0 0 -1.4179 -0.9964 1.2706 H 0 0 0 0 0 0 2.3654 1.3506 1.6271 H 0 0 0 0 0 0 1.4715 2.2421 0.3891 H 0 0 0 0 0 0 2.0846 3.7707 2.5153 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03974365 > 9_R_23_8_11_10 > 36.1819 > 6.75927e-05 > 1 > 9_R_23_8_11_10 $$$$ ZINC03974368 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 5.0122 3.0589 -0.8919 C 0 0 0 0 0 0 3.6209 3.2901 -1.0526 O 0 0 0 0 0 0 2.7550 2.2461 -0.8022 C 0 0 0 0 0 0 3.1761 0.8971 -0.6940 C 0 0 0 0 0 0 2.2445 -0.1269 -0.4407 C 0 0 0 0 0 0 0.8811 0.1817 -0.2939 C 0 0 0 0 0 0 0.4508 1.5160 -0.4021 C 0 0 0 0 0 0 1.3785 2.5506 -0.6555 C 0 0 0 0 0 0 0.8841 3.9992 -0.7584 C 0 0 2 0 0 0 -0.1576 3.9920 -0.4356 H 0 0 0 0 0 0 0.8264 4.4985 -2.2006 C 0 0 0 0 0 0 1.3636 5.6876 -2.5438 C 0 0 0 0 0 0 1.3214 6.1660 -3.9430 C 0 0 0 0 0 0 2.0834 7.2830 -4.3588 C 0 0 0 0 0 0 2.0585 7.7146 -5.6989 C 0 0 0 0 0 0 1.2710 7.0313 -6.6427 C 0 0 0 0 0 0 0.5091 5.9180 -6.2433 C 0 0 0 0 0 0 0.5337 5.4832 -4.9014 C 0 0 0 0 0 0 -0.3217 4.2973 -4.4896 C 0 0 0 0 0 0 0.1557 3.5815 -3.2131 C 0 0 0 0 0 0 1.9835 6.4848 -1.5777 N 0 0 0 0 0 0 2.0863 6.1286 -0.3364 C 0 0 0 0 0 0 1.5394 4.9528 0.1717 N 0 0 0 0 0 0 1.7086 4.7097 1.4904 C 0 0 0 0 0 0 1.1976 3.7383 2.0457 O 0 0 0 0 0 0 2.5142 5.7393 2.1472 C 0 0 0 0 0 0 2.9712 5.7581 3.4201 C 0 0 0 0 0 0 2.7354 4.8394 4.5473 C 0 0 0 0 0 0 1.4527 4.3668 4.8974 C 0 0 0 0 0 0 1.2897 3.5004 5.9949 C 0 0 0 0 0 0 2.4044 3.1066 6.7599 C 0 0 0 0 0 0 3.6969 3.5818 6.4308 C 0 0 0 0 0 0 3.8426 4.4432 5.3264 C 0 0 0 0 0 0 4.8442 3.2620 7.1206 O 0 0 0 0 0 0 4.7332 2.4140 8.2644 C 0 0 0 0 0 0 6.0855 2.1777 8.9501 C 0 0 0 0 0 0 7.0980 2.7679 8.5101 O 0 0 0 0 0 0 2.9099 7.0018 0.9930 S 0 0 0 0 0 0 5.3958 2.3906 -1.6635 H 0 0 0 0 0 0 5.5447 4.0055 -0.9816 H 0 0 0 0 0 0 5.2384 2.6456 0.0923 H 0 0 0 0 0 0 4.2134 0.6204 -0.7994 H 0 0 0 0 0 0 2.5795 -1.1497 -0.3505 H 0 0 0 0 0 0 0.1674 -0.6024 -0.0875 H 0 0 0 0 0 0 -0.5966 1.7443 -0.2730 H 0 0 0 0 0 0 2.7004 7.8142 -3.6490 H 0 0 0 0 0 0 2.6473 8.5685 -6.0001 H 0 0 0 0 0 0 1.2509 7.3610 -7.6712 H 0 0 0 0 0 0 -0.0981 5.3998 -6.9710 H 0 0 0 0 0 0 -1.3292 4.6806 -4.3240 H 0 0 0 0 0 0 -0.3943 3.5825 -5.3100 H 0 0 0 0 0 0 -0.6784 3.0500 -2.7548 H 0 0 0 0 0 0 0.8966 2.8267 -3.4795 H 0 0 0 0 0 0 3.5780 6.6093 3.6921 H 0 0 0 0 0 0 0.5856 4.6647 4.3276 H 0 0 0 0 0 0 0.3070 3.1351 6.2516 H 0 0 0 0 0 0 2.2477 2.4409 7.5948 H 0 0 0 0 0 0 4.8340 4.7972 5.0837 H 0 0 0 0 0 0 4.0627 2.8583 9.0005 H 0 0 0 0 0 0 4.3300 1.4431 7.9747 H 0 0 0 0 0 0 6.0786 1.3972 9.9285 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 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 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 1 61 -1 M END > ZINC03974368 > 9_S_23_8_11_10 > 35.0997 > 6.44116e-05 > 1 > 9_S_23_8_11_10 $$$$ ZINC03974372 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.8336 1.5305 3.4911 C 0 0 0 0 0 0 -2.9413 2.4204 2.8395 O 0 0 0 0 0 0 -3.4243 3.6270 2.3774 C 0 0 0 0 0 0 -4.7714 4.0415 2.5279 C 0 0 0 0 0 0 -5.2057 5.2823 2.0209 C 0 0 0 0 0 0 -4.2773 6.1305 1.3818 C 0 0 0 0 0 0 -2.9382 5.7299 1.2290 C 0 0 0 0 0 0 -2.5025 4.4750 1.7211 C 0 0 0 0 0 0 -1.2080 4.0159 1.6033 O 0 0 0 0 0 0 -0.2499 4.8268 0.9331 C 0 0 0 0 0 0 1.1241 4.1859 0.8555 C 0 0 0 0 0 0 2.2068 4.9342 0.3479 C 0 0 0 0 0 0 3.4887 4.3565 0.2555 C 0 0 0 0 0 0 3.7075 3.0237 0.6662 C 0 0 0 0 0 0 2.6206 2.2777 1.1726 C 0 0 0 0 0 0 1.3361 2.8519 1.2667 C 0 0 0 0 0 0 5.0782 2.4091 0.5636 C 0 0 0 0 0 0 5.2359 1.2247 0.9359 O 0 0 0 0 0 0 -6.6148 5.6806 2.1948 C 0 0 0 0 0 0 -7.3925 6.1278 1.2684 N 0 0 0 0 0 0 -6.9658 6.1341 -0.0216 N 0 0 0 0 0 0 -7.6520 6.6445 -1.0542 C 0 0 0 0 0 0 -8.7586 7.1737 -0.9494 O 0 0 0 0 0 0 -6.9541 6.5099 -2.3815 C 0 0 0 0 0 0 -5.6082 6.9395 -2.4717 C 0 0 0 0 0 0 -4.8961 6.8470 -3.6797 C 0 0 0 0 0 0 -5.5243 6.3258 -4.8218 C 0 0 0 0 0 0 -6.8647 5.8972 -4.7602 C 0 0 0 0 0 0 -7.5970 5.9847 -3.5429 C 0 0 0 0 0 0 -8.9394 5.5237 -3.5371 C 0 0 0 0 0 0 -9.5343 5.0044 -4.7025 C 0 0 0 0 0 0 -8.7992 4.9306 -5.8979 C 0 0 0 0 0 0 -7.4660 5.3758 -5.9248 C 0 0 0 0 0 0 -4.6462 1.2255 2.8304 H 0 0 0 0 0 0 -3.2914 0.6310 3.7825 H 0 0 0 0 0 0 -4.2475 1.9736 4.3977 H 0 0 0 0 0 0 -5.4927 3.4105 3.0236 H 0 0 0 0 0 0 -4.5855 7.1003 1.0170 H 0 0 0 0 0 0 -2.2591 6.4076 0.7351 H 0 0 0 0 0 0 -0.1468 5.7810 1.4519 H 0 0 0 0 0 0 -0.5799 5.0273 -0.0873 H 0 0 0 0 0 0 2.0631 5.9540 0.0258 H 0 0 0 0 0 0 4.3216 4.9260 -0.1324 H 0 0 0 0 0 0 2.7889 1.2571 1.4864 H 0 0 0 0 0 0 0.5208 2.2600 1.6555 H 0 0 0 0 0 0 -7.0322 5.5795 3.1974 H 0 0 0 0 0 0 -6.0746 5.6951 -0.1988 H 0 0 0 0 0 0 -5.1123 7.3608 -1.6089 H 0 0 0 0 0 0 -3.8693 7.1798 -3.7329 H 0 0 0 0 0 0 -4.9708 6.2572 -5.7471 H 0 0 0 0 0 0 -9.5441 5.5580 -2.6434 H 0 0 0 0 0 0 -10.5587 4.6626 -4.6755 H 0 0 0 0 0 0 -9.2557 4.5317 -6.7919 H 0 0 0 0 0 0 -6.9051 5.3128 -6.8458 H 0 0 0 0 0 0 6.0141 3.1045 0.1079 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 19 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 1 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 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 55 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 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 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 33 1 0 0 0 28 29 1 0 0 0 29 30 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 32 33 2 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03974372 > 45.9828 > 8.36511e-05 > 1 $$$$ ZINC03975011 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.4977 -2.9130 0.5789 C 0 0 0 0 0 0 2.2225 -3.2983 1.0317 C 0 0 0 0 0 0 1.1731 -2.3592 1.0652 C 0 0 0 0 0 0 1.3820 -1.0266 0.6470 C 0 0 0 0 0 0 2.6690 -0.6498 0.1952 C 0 0 0 0 0 0 3.7194 -1.5878 0.1608 C 0 0 0 0 0 0 0.2526 -0.0808 0.7099 C 0 0 0 0 0 0 0.2942 1.2356 0.4332 C 0 0 0 0 0 0 -0.8830 2.0880 0.5183 C 0 0 0 0 0 0 -0.9543 3.4178 0.2679 C 0 0 0 0 0 0 0.2129 4.1796 -0.2020 C 0 0 0 0 0 0 0.9452 3.8146 -1.1209 O 0 0 0 0 0 0 0.3976 5.3359 0.4494 N 0 0 0 0 0 0 1.3599 6.2460 0.1683 N 0 0 0 0 0 0 1.3705 7.3084 0.8924 C 0 0 0 0 0 0 2.3472 8.3911 0.6979 C 0 0 0 0 0 0 3.3421 8.3293 -0.3041 C 0 0 0 0 0 0 4.2599 9.3865 -0.4682 C 0 0 0 0 0 0 4.1972 10.5265 0.3700 C 0 0 0 0 0 0 3.2060 10.5810 1.3676 C 0 0 0 0 0 0 2.2880 9.5263 1.5333 C 0 0 0 0 0 0 5.0456 11.6056 0.2840 O 0 0 0 0 0 0 6.0497 11.6004 -0.7318 C 0 0 0 0 0 0 6.8984 12.8785 -0.7185 C 0 0 0 0 0 0 6.6225 13.7781 0.1071 O 0 0 0 0 0 0 -2.2117 4.0308 0.3910 N 0 0 0 0 0 0 -2.5622 5.0158 1.2325 C 0 0 0 0 0 0 -1.8029 5.5055 2.0692 O 0 0 0 0 0 0 -3.9997 5.4390 1.1511 C 0 0 0 0 0 0 -4.6763 5.4923 -0.0910 C 0 0 0 0 0 0 -6.0219 5.9062 -0.1504 C 0 0 0 0 0 0 -6.6982 6.2782 1.0270 C 0 0 0 0 0 0 -6.0268 6.2448 2.2638 C 0 0 0 0 0 0 -4.6813 5.8321 2.3239 C 0 0 0 0 0 0 4.3048 -3.6308 0.5524 H 0 0 0 0 0 0 2.0485 -4.3142 1.3547 H 0 0 0 0 0 0 0.2008 -2.6702 1.4178 H 0 0 0 0 0 0 2.8733 0.3572 -0.1357 H 0 0 0 0 0 0 4.6966 -1.2864 -0.1878 H 0 0 0 0 0 0 -0.6942 -0.5087 1.0058 H 0 0 0 0 0 0 1.2351 1.6747 0.1392 H 0 0 0 0 0 0 -1.7959 1.5987 0.8253 H 0 0 0 0 0 0 -0.2398 5.5684 1.2081 H 0 0 0 0 0 0 0.6329 7.4342 1.6875 H 0 0 0 0 0 0 3.4090 7.4704 -0.9565 H 0 0 0 0 0 0 5.0050 9.3029 -1.2446 H 0 0 0 0 0 0 3.1585 11.4503 2.0075 H 0 0 0 0 0 0 1.5391 9.6013 2.3076 H 0 0 0 0 0 0 6.7206 10.7520 -0.5937 H 0 0 0 0 0 0 5.5899 11.5176 -1.7171 H 0 0 0 0 0 0 -2.9518 3.6378 -0.1665 H 0 0 0 0 0 0 -4.1685 5.2355 -1.0098 H 0 0 0 0 0 0 -6.5334 5.9487 -1.1014 H 0 0 0 0 0 0 -7.7285 6.6006 0.9803 H 0 0 0 0 0 0 -6.5406 6.5422 3.1667 H 0 0 0 0 0 0 -4.1677 5.8178 3.2758 H 0 0 0 0 0 0 7.8262 12.9332 -1.5565 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 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 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 57 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03975011 > 32.4403 > 8.35654e-05 > 1 $$$$ ZINC03975020 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.0245 -6.4225 -9.3293 C 0 0 0 0 0 0 -2.0601 -6.3162 -7.9135 O 0 0 0 0 0 0 -1.1108 -6.9937 -7.1736 C 0 0 0 0 0 0 -0.0785 -7.7665 -7.7652 C 0 0 0 0 0 0 0.8660 -8.4370 -6.9676 C 0 0 0 0 0 0 0.7916 -8.3456 -5.5685 C 0 0 0 0 0 0 -0.2278 -7.5845 -4.9701 C 0 0 0 0 0 0 -1.1836 -6.9001 -5.7587 C 0 0 0 0 0 0 -2.2578 -6.0963 -5.1346 C 0 0 0 0 0 0 -2.5188 -5.9996 -3.8151 C 0 0 0 0 0 0 -3.5957 -5.1374 -3.3633 C 0 0 0 0 0 0 -3.9533 -4.9248 -2.1460 N 0 0 0 0 0 0 -3.3100 -5.5852 -1.1510 N 0 0 0 0 0 0 -3.5648 -5.4295 0.1556 C 0 0 0 0 0 0 -4.3871 -4.6296 0.5938 O 0 0 0 0 0 0 -2.7809 -6.3305 1.1081 C 0 0 0 0 0 0 -1.0333 -6.5214 0.6297 S 0 0 0 0 0 0 -0.4656 -4.9309 1.1402 C 0 0 0 0 0 0 -0.7321 -4.3725 2.3215 N 0 0 0 0 0 0 -0.0468 -3.1643 2.3346 N 0 0 0 0 0 0 0.5857 -3.0642 1.1568 C 0 0 0 0 0 0 0.3344 -4.1502 0.4010 N 0 0 0 0 0 0 0.8494 -4.4443 -0.8777 C 0 0 0 0 0 0 0.0472 -4.2524 -2.0224 C 0 0 0 0 0 0 0.5690 -4.5345 -3.2995 C 0 0 0 0 0 0 1.8843 -5.0189 -3.4343 C 0 0 0 0 0 0 2.6846 -5.2125 -2.2915 C 0 0 0 0 0 0 2.1696 -4.9227 -1.0129 C 0 0 0 0 0 0 1.4415 -1.9291 0.8093 C 0 0 0 0 0 0 2.3554 -1.4322 1.7639 C 0 0 0 0 0 0 3.1979 -0.3479 1.4490 C 0 0 0 0 0 0 3.1298 0.2494 0.1757 C 0 0 0 0 0 0 2.2158 -0.2349 -0.7796 C 0 0 0 0 0 0 1.3731 -1.3187 -0.4631 C 0 0 0 0 0 0 -2.8461 -5.8453 -9.7532 H 0 0 0 0 0 0 -1.0960 -6.0201 -9.7365 H 0 0 0 0 0 0 -2.1468 -7.4563 -9.6555 H 0 0 0 0 0 0 0.0138 -7.8630 -8.8356 H 0 0 0 0 0 0 1.6472 -9.0222 -7.4308 H 0 0 0 0 0 0 1.5159 -8.8585 -4.9520 H 0 0 0 0 0 0 -0.2488 -7.5299 -3.8934 H 0 0 0 0 0 0 -2.8710 -5.5335 -5.8256 H 0 0 0 0 0 0 -1.9348 -6.5475 -3.0952 H 0 0 0 0 0 0 -4.1267 -4.6268 -4.1682 H 0 0 0 0 0 0 -2.6088 -6.2509 -1.4420 H 0 0 0 0 0 0 -3.2519 -7.3129 1.1089 H 0 0 0 0 0 0 -2.8593 -5.9498 2.1271 H 0 0 0 0 0 0 -0.9633 -3.8805 -1.9255 H 0 0 0 0 0 0 -0.0410 -4.3858 -4.1793 H 0 0 0 0 0 0 2.2776 -5.2418 -4.4164 H 0 0 0 0 0 0 3.6950 -5.5809 -2.3956 H 0 0 0 0 0 0 2.7891 -5.0688 -0.1394 H 0 0 0 0 0 0 2.4066 -1.8863 2.7437 H 0 0 0 0 0 0 3.8936 0.0266 2.1861 H 0 0 0 0 0 0 3.7742 1.0827 -0.0656 H 0 0 0 0 0 0 2.1576 0.2277 -1.7543 H 0 0 0 0 0 0 0.6679 -1.6718 -1.2001 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 40 1 0 0 0 7 8 1 0 0 0 7 41 1 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 13 14 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 46 1 0 0 0 16 47 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 21 29 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 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC03975020 > 22.6834 > 8.41771e-05 > 1 $$$$ ZINC03975202 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.7488 3.9206 -4.3868 C 0 0 0 0 0 0 -3.7688 2.7642 -4.1852 C 0 0 0 0 0 0 -2.8292 3.1529 -3.1946 O 0 0 0 0 0 0 -1.8888 2.2345 -2.7859 C 0 0 0 0 0 0 -1.0319 2.6316 -1.7414 C 0 0 0 0 0 0 -0.0615 1.7511 -1.2308 C 0 0 0 0 0 0 0.0716 0.4556 -1.7711 C 0 0 0 0 0 0 -0.7722 0.0516 -2.8269 C 0 0 0 0 0 0 -1.7484 0.9337 -3.3308 C 0 0 0 0 0 0 1.0526 -0.4230 -1.2574 N 0 0 0 0 0 0 2.3847 -0.2205 -1.2128 C 0 0 0 0 0 0 2.9908 -1.2379 -0.5843 N 0 0 0 0 0 0 1.9949 -2.1311 -0.2137 N 0 0 0 0 0 0 0.8493 -1.5943 -0.6332 C 0 0 0 0 0 0 -0.7227 -2.3443 -0.3704 S 0 0 0 0 0 0 -0.9665 -1.7320 1.3229 C 0 0 0 0 0 0 -1.4902 -0.3000 1.3403 C 0 0 0 0 0 0 -0.8808 0.5770 1.9480 O 0 0 0 0 0 0 -2.6108 -0.0826 0.6392 N 0 0 0 0 0 0 -3.2001 1.1266 0.4732 N 0 0 0 0 0 0 -4.1730 1.2243 -0.3642 C 0 0 0 0 0 0 -4.7206 0.1564 -1.1886 C 0 0 0 0 0 0 -5.8514 0.2783 -1.9190 C 0 0 0 0 0 0 -6.8189 1.3926 -2.0076 C 0 0 0 0 0 0 -7.2453 2.0932 -0.8562 C 0 0 0 0 0 0 -8.1588 3.1573 -0.9590 C 0 0 0 0 0 0 -8.6608 3.5277 -2.2179 C 0 0 0 0 0 0 -8.2558 2.8288 -3.3698 C 0 0 0 0 0 0 -7.3361 1.7534 -3.2768 C 0 0 0 0 0 0 -6.8976 1.0357 -4.3719 O 0 0 0 0 0 0 -7.5298 1.2592 -5.6237 C 0 0 0 0 0 0 3.1185 0.9277 -1.7462 C 0 0 0 0 0 0 4.1311 1.5295 -0.9681 C 0 0 0 0 0 0 4.8407 2.6430 -1.4592 C 0 0 0 0 0 0 4.5431 3.1607 -2.7345 C 0 0 0 0 0 0 3.5390 2.5621 -3.5196 C 0 0 0 0 0 0 2.8309 1.4477 -3.0282 C 0 0 0 0 0 0 -4.2277 4.8253 -4.6996 H 0 0 0 0 0 0 -5.4881 3.6766 -5.1486 H 0 0 0 0 0 0 -5.2826 4.1416 -3.4621 H 0 0 0 0 0 0 -3.2602 2.5409 -5.1240 H 0 0 0 0 0 0 -4.3130 1.8730 -3.8711 H 0 0 0 0 0 0 -1.1342 3.6175 -1.3122 H 0 0 0 0 0 0 0.5688 2.0723 -0.4132 H 0 0 0 0 0 0 -0.6781 -0.9378 -3.2511 H 0 0 0 0 0 0 -2.3827 0.5872 -4.1322 H 0 0 0 0 0 0 -1.6835 -2.3730 1.8350 H 0 0 0 0 0 0 -0.0308 -1.7946 1.8808 H 0 0 0 0 0 0 -3.0254 -0.8426 0.1207 H 0 0 0 0 0 0 -4.6380 2.1977 -0.5176 H 0 0 0 0 0 0 -4.1886 -0.7793 -1.2574 H 0 0 0 0 0 0 -6.1245 -0.5775 -2.5207 H 0 0 0 0 0 0 -6.8879 1.8063 0.1215 H 0 0 0 0 0 0 -8.4775 3.6851 -0.0714 H 0 0 0 0 0 0 -9.3623 4.3453 -2.3003 H 0 0 0 0 0 0 -8.6649 3.1426 -4.3174 H 0 0 0 0 0 0 -7.1277 0.5614 -6.3580 H 0 0 0 0 0 0 -8.6059 1.0905 -5.5637 H 0 0 0 0 0 0 -7.3418 2.2679 -5.9929 H 0 0 0 0 0 0 4.3619 1.1326 0.0108 H 0 0 0 0 0 0 5.6136 3.0983 -0.8568 H 0 0 0 0 0 0 5.0874 4.0149 -3.1113 H 0 0 0 0 0 0 3.3127 2.9568 -4.4996 H 0 0 0 0 0 0 2.0666 0.9921 -3.6405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03975202 > 20.653 > 0.000113866 > 1 $$$$ ZINC03975205 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.8984 4.6421 7.9803 C 0 0 0 0 0 0 -2.0243 4.3845 6.7518 C 0 0 0 0 0 0 -2.0050 2.9864 6.5029 O 0 0 0 0 0 0 -1.2723 2.5216 5.4334 C 0 0 0 0 0 0 -1.2749 1.1288 5.2203 C 0 0 0 0 0 0 -0.5565 0.5602 4.1519 C 0 0 0 0 0 0 0.1763 1.3881 3.2768 C 0 0 0 0 0 0 0.1884 2.7832 3.4811 C 0 0 0 0 0 0 -0.5306 3.3479 4.5524 C 0 0 0 0 0 0 0.9024 0.8231 2.2053 N 0 0 0 0 0 0 2.2388 0.8149 2.0336 C 0 0 0 0 0 0 2.5517 0.2357 0.8657 N 0 0 0 0 0 0 1.3557 -0.1458 0.2728 N 0 0 0 0 0 0 0.3913 0.2352 1.1128 C 0 0 0 0 0 0 -1.3404 0.0326 0.8379 S 0 0 0 0 0 0 -1.2811 -0.9293 -0.7154 C 0 0 0 0 0 0 -2.6509 -1.3346 -1.2609 C 0 0 0 0 0 0 -2.7235 -2.1300 -2.1945 O 0 0 0 0 0 0 -3.7243 -0.7828 -0.6768 N 0 0 0 0 0 0 -5.0097 -1.0368 -1.0193 N 0 0 0 0 0 0 -5.9121 -0.4437 -0.3277 C 0 0 0 0 0 0 -7.3268 -0.6032 -0.5650 C 0 0 0 0 0 0 -8.2763 -0.0766 0.2402 C 0 0 0 0 0 0 -8.1185 0.6485 1.5174 C 0 0 0 0 0 0 -7.3088 0.1240 2.5502 C 0 0 0 0 0 0 -7.1556 0.8168 3.7644 C 0 0 0 0 0 0 -7.8199 2.0401 3.9579 C 0 0 0 0 0 0 -8.6404 2.5645 2.9416 C 0 0 0 0 0 0 -8.8013 1.8736 1.7133 C 0 0 0 0 0 0 -9.5900 2.3339 0.6784 O 0 0 0 0 0 0 -10.2931 3.5548 0.8531 C 0 0 0 0 0 0 3.2467 1.3604 2.9442 C 0 0 0 0 0 0 3.1627 1.1546 4.3399 C 0 0 0 0 0 0 4.1361 1.6997 5.2002 C 0 0 0 0 0 0 5.2034 2.4501 4.6708 C 0 0 0 0 0 0 5.2989 2.6523 3.2806 C 0 0 0 0 0 0 4.3243 2.1080 2.4212 C 0 0 0 0 0 0 -3.9170 4.2905 7.8148 H 0 0 0 0 0 0 -2.5036 4.1248 8.8550 H 0 0 0 0 0 0 -2.9439 5.7063 8.2118 H 0 0 0 0 0 0 -1.0140 4.7528 6.9369 H 0 0 0 0 0 0 -2.4328 4.9192 5.8928 H 0 0 0 0 0 0 -1.8367 0.4912 5.8874 H 0 0 0 0 0 0 -0.5731 -0.5106 4.0074 H 0 0 0 0 0 0 0.7507 3.4262 2.8190 H 0 0 0 0 0 0 -0.4962 4.4193 4.6762 H 0 0 0 0 0 0 -0.7672 -0.3490 -1.4823 H 0 0 0 0 0 0 -0.6959 -1.8355 -0.5546 H 0 0 0 0 0 0 -3.5729 -0.1435 0.0910 H 0 0 0 0 0 0 -5.6531 0.2391 0.4824 H 0 0 0 0 0 0 -7.6266 -1.1507 -1.4470 H 0 0 0 0 0 0 -9.3048 -0.2210 -0.0597 H 0 0 0 0 0 0 -6.8121 -0.8261 2.4185 H 0 0 0 0 0 0 -6.5355 0.4065 4.5486 H 0 0 0 0 0 0 -7.7070 2.5744 4.8902 H 0 0 0 0 0 0 -9.1382 3.5026 3.1312 H 0 0 0 0 0 0 -10.8693 3.7687 -0.0470 H 0 0 0 0 0 0 -10.9945 3.4957 1.6864 H 0 0 0 0 0 0 -9.6093 4.3896 1.0119 H 0 0 0 0 0 0 2.3546 0.5724 4.7576 H 0 0 0 0 0 0 4.0660 1.5385 6.2664 H 0 0 0 0 0 0 5.9522 2.8656 5.3301 H 0 0 0 0 0 0 6.1212 3.2219 2.8718 H 0 0 0 0 0 0 4.4029 2.2615 1.3539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03975205 > 28.8585 > 0.000113839 > 1 $$$$ ZINC03975238 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.9229 -4.8636 -4.0455 C 0 0 0 0 0 0 5.1305 -3.6069 -4.3406 C 0 0 0 0 0 0 5.7728 -2.4769 -4.8851 C 0 0 0 0 0 0 5.0357 -1.3082 -5.1582 C 0 0 0 0 0 0 3.6524 -1.2503 -4.8800 C 0 0 0 0 0 0 3.0103 -2.3936 -4.3467 C 0 0 0 0 0 0 3.7475 -3.5625 -4.0736 C 0 0 0 0 0 0 2.8821 0.0018 -5.1888 C 0 0 0 0 0 0 3.2305 0.7415 -6.1082 O 0 0 0 0 0 0 1.8765 0.2617 -4.3397 N 0 0 0 0 0 0 0.9678 1.3268 -4.3168 C 0 0 0 0 0 0 0.6604 2.1095 -5.3903 C 0 0 0 0 0 0 -0.2951 3.1594 -5.6077 C 0 0 0 0 0 0 -0.3334 4.1968 -6.4974 C 0 0 0 0 0 0 -1.5091 4.9438 -6.2002 C 0 0 0 0 0 0 -2.1119 4.3146 -5.1474 C 0 0 0 0 0 0 -1.3845 3.2201 -4.7944 O 0 0 0 0 0 0 -3.3020 4.5998 -4.3484 C 0 0 0 0 0 0 -3.9869 5.8285 -4.4889 C 0 0 0 0 0 0 -5.1255 6.1088 -3.7081 C 0 0 0 0 0 0 -5.5920 5.1643 -2.7765 C 0 0 0 0 0 0 -4.9184 3.9396 -2.6252 C 0 0 0 0 0 0 -3.7808 3.6591 -3.4061 C 0 0 0 0 0 0 -7.2101 5.5731 -1.6412 Br 0 0 0 0 0 0 0.3699 1.4675 -2.9948 C 0 0 0 0 0 0 0.1199 0.5152 -2.2588 O 0 0 0 0 0 0 0.1943 2.7334 -2.6044 N 0 0 0 0 0 0 -0.4933 3.1386 -1.3879 C 0 0 0 0 0 0 -0.7531 4.6513 -1.4080 C 0 0 0 0 0 0 -1.6202 5.1266 -0.2344 C 0 0 0 0 0 0 -1.8525 6.5548 -0.3064 N 0 0 0 0 0 0 -0.9875 7.5643 0.0977 C 0 0 0 0 0 0 -1.6198 8.7567 -0.1722 C 0 0 0 0 0 0 -2.8648 8.5037 -0.7408 N 0 0 0 0 0 0 -2.9374 7.1800 -0.7856 C 0 0 0 0 0 0 5.2975 -5.7513 -4.1450 H 0 0 0 0 0 0 6.7618 -4.9657 -4.7345 H 0 0 0 0 0 0 6.3149 -4.8309 -3.0288 H 0 0 0 0 0 0 6.8318 -2.5011 -5.0992 H 0 0 0 0 0 0 5.5356 -0.4487 -5.5832 H 0 0 0 0 0 0 1.9476 -2.3922 -4.1509 H 0 0 0 0 0 0 3.2450 -4.4270 -3.6632 H 0 0 0 0 0 0 1.7817 -0.3616 -3.5488 H 0 0 0 0 0 0 1.1860 1.8980 -6.3079 H 0 0 0 0 0 0 0.4023 4.4006 -7.2624 H 0 0 0 0 0 0 -1.8658 5.8392 -6.6860 H 0 0 0 0 0 0 -3.6439 6.5733 -5.1927 H 0 0 0 0 0 0 -5.6409 7.0522 -3.8160 H 0 0 0 0 0 0 -5.2793 3.2157 -1.9094 H 0 0 0 0 0 0 -3.2806 2.7094 -3.2744 H 0 0 0 0 0 0 0.4666 3.4510 -3.2575 H 0 0 0 0 0 0 0.1038 2.8588 -0.5184 H 0 0 0 0 0 0 -1.4391 2.5975 -1.3147 H 0 0 0 0 0 0 0.1975 5.1865 -1.3996 H 0 0 0 0 0 0 -1.2515 4.9253 -2.3383 H 0 0 0 0 0 0 -2.5846 4.6155 -0.2405 H 0 0 0 0 0 0 -1.1428 4.8986 0.7193 H 0 0 0 0 0 0 -0.0194 7.3637 0.5320 H 0 0 0 0 0 0 -1.2780 9.7682 -0.0042 H 0 0 0 0 0 0 -3.7951 6.6552 -1.1794 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 44 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 2 0 0 0 15 46 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 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 26 2 0 0 0 25 27 1 0 0 0 27 28 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 35 60 1 0 0 0 M END > ZINC03975238 > -10.7061 > 8.16533e-05 > 1 $$$$ ZINC03975238 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.1072 -4.4191 -4.1400 C 0 0 0 0 0 0 5.2138 -3.1956 -4.1375 C 0 0 0 0 0 0 5.4752 -2.1312 -3.2520 C 0 0 0 0 0 0 4.6481 -0.9913 -3.2538 C 0 0 0 0 0 0 3.5460 -0.9063 -4.1324 C 0 0 0 0 0 0 3.3001 -1.9701 -5.0330 C 0 0 0 0 0 0 4.1279 -3.1099 -5.0313 C 0 0 0 0 0 0 2.6834 0.3213 -4.1258 C 0 0 0 0 0 0 3.1480 1.4288 -3.8478 O 0 0 0 0 0 0 1.3820 0.1111 -4.3779 N 0 0 0 0 0 0 0.3834 1.0922 -4.3768 C 0 0 0 0 0 0 -0.1771 1.4702 -5.5506 C 0 0 0 0 0 0 -1.1927 2.4313 -5.8828 C 0 0 0 0 0 0 -1.6691 2.8834 -7.0832 C 0 0 0 0 0 0 -2.6554 3.8672 -6.7862 C 0 0 0 0 0 0 -2.7240 3.9405 -5.4243 C 0 0 0 0 0 0 -1.8261 3.0855 -4.8719 O 0 0 0 0 0 0 -3.5235 4.7326 -4.4937 C 0 0 0 0 0 0 -3.9857 6.0197 -4.8471 C 0 0 0 0 0 0 -4.7568 6.7734 -3.9408 C 0 0 0 0 0 0 -5.0834 6.2378 -2.6818 C 0 0 0 0 0 0 -4.6484 4.9473 -2.3305 C 0 0 0 0 0 0 -3.8582 4.2046 -3.2268 C 0 0 0 0 0 0 -6.1009 7.3501 -1.3389 Br 0 0 0 0 0 0 -0.0500 1.6579 -3.1020 C 0 0 0 0 0 0 -1.1672 1.5172 -2.6090 O 0 0 0 0 0 0 0.9030 2.3833 -2.5082 N 0 0 0 0 0 0 0.7460 3.1287 -1.2683 C 0 0 0 0 0 0 -0.0675 4.4167 -1.4928 C 0 0 0 0 0 0 -0.2510 5.2349 -0.2073 C 0 0 0 0 0 0 -1.1109 6.4019 -0.4293 N 0 0 0 0 0 0 -0.7361 7.6368 -0.8970 C 0 0 0 0 0 0 -1.8775 8.3973 -0.9568 C 0 0 0 0 0 0 -2.4316 6.3803 -0.2029 C 0 0 0 0 0 0 5.5520 -5.3082 -4.4405 H 0 0 0 0 0 0 6.9346 -4.2796 -4.8362 H 0 0 0 0 0 0 6.5210 -4.6022 -3.1479 H 0 0 0 0 0 0 6.3137 -2.1820 -2.5718 H 0 0 0 0 0 0 4.8630 -0.1774 -2.5753 H 0 0 0 0 0 0 2.4880 -1.9220 -5.7434 H 0 0 0 0 0 0 3.9320 -3.9161 -5.7245 H 0 0 0 0 0 0 1.0937 -0.8378 -4.5567 H 0 0 0 0 0 0 0.2057 0.9704 -6.4288 H 0 0 0 0 0 0 -1.3453 2.5507 -8.0590 H 0 0 0 0 0 0 -3.2523 4.4409 -7.4790 H 0 0 0 0 0 0 -3.7482 6.4382 -5.8157 H 0 0 0 0 0 0 -5.1007 7.7608 -4.2138 H 0 0 0 0 0 0 -4.9212 4.5237 -1.3753 H 0 0 0 0 0 0 -3.5262 3.2115 -2.9488 H 0 0 0 0 0 0 1.8179 2.3672 -2.9568 H 0 0 0 0 0 0 1.7393 3.3662 -0.8853 H 0 0 0 0 0 0 0.2653 2.4927 -0.5219 H 0 0 0 0 0 0 0.4210 5.0279 -2.2532 H 0 0 0 0 0 0 -1.0482 4.1574 -1.8965 H 0 0 0 0 0 0 -0.6949 4.6217 0.5792 H 0 0 0 0 0 0 0.7114 5.5863 0.1682 H 0 0 0 0 0 0 0.2888 7.8776 -1.1544 H 0 0 0 0 0 0 -2.0323 9.4217 -1.2748 H 0 0 0 0 0 0 -3.0077 5.5395 0.1500 H 0 0 0 0 0 0 -2.8999 7.5939 -0.5219 N 0 3 0 0 0 0 -3.8812 7.8628 -0.4821 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 17 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 60 1 0 0 0 34 59 1 0 0 0 34 60 2 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03975238 > 16.3265 > 8.6153e-05 > 1 $$$$ ZINC03975503 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -12.5611 -1.3292 -1.2048 C 0 0 0 0 0 0 -12.0738 -0.7472 -0.0185 C 0 0 0 0 0 0 -10.6944 -0.5072 0.1339 C 0 0 0 0 0 0 -9.7980 -0.8483 -0.9002 C 0 0 0 0 0 0 -10.2883 -1.4329 -2.0868 C 0 0 0 0 0 0 -11.6681 -1.6722 -2.2385 C 0 0 0 0 0 0 -8.3134 -0.5948 -0.7294 C 0 0 0 0 0 0 -7.6258 -1.7250 0.0512 C 0 0 0 0 0 0 -6.1904 -1.4805 0.1778 N 0 0 0 0 0 0 -5.2291 -1.8934 -0.7639 C 0 0 0 0 0 0 -5.4247 -2.6160 -1.9567 C 0 0 0 0 0 0 -4.2856 -2.9521 -2.7201 C 0 0 0 0 0 0 -2.9919 -2.5811 -2.2830 C 0 0 0 0 0 0 -2.8171 -1.8552 -1.0835 C 0 0 0 0 0 0 -3.9622 -1.4957 -0.3432 C 0 0 0 0 0 0 -4.1394 -0.7633 0.9164 C 0 0 0 0 0 0 -3.2894 -0.1685 1.6851 N 0 0 0 0 0 0 -2.0044 0.0251 1.2858 N 0 0 0 0 0 0 -0.9707 0.1823 2.1227 C 0 0 0 0 0 0 -1.0687 -0.0902 3.3183 O 0 0 0 0 0 0 0.2731 0.6740 1.5084 C 0 0 0 0 0 0 1.4339 0.2531 2.0647 C 0 0 0 0 0 0 2.8077 0.5908 1.6500 C 0 0 0 0 0 0 3.7673 0.8783 2.6559 C 0 0 0 0 0 0 5.0917 1.2417 2.3203 C 0 0 0 0 0 0 5.4264 1.3086 0.9596 C 0 0 0 0 0 0 4.5042 1.0254 -0.0246 C 0 0 0 0 0 0 3.1857 0.6582 0.2842 C 0 0 0 0 0 0 5.0819 1.1642 -1.2443 O 0 0 0 0 0 0 6.4146 1.5351 -0.9970 C 0 0 0 0 0 0 6.6140 1.6336 0.3901 O 0 0 0 0 0 0 0.3140 1.6329 0.4765 N 0 0 0 0 0 0 -0.2841 1.6323 -0.7243 C 0 0 0 0 0 0 -1.0629 0.7625 -1.1106 O 0 0 0 0 0 0 0.0268 2.8207 -1.5863 C 0 0 0 0 0 0 1.3158 3.4070 -1.5900 C 0 0 0 0 0 0 1.5914 4.5130 -2.4180 C 0 0 0 0 0 0 0.5872 5.0363 -3.2541 C 0 0 0 0 0 0 -0.6918 4.4487 -3.2690 C 0 0 0 0 0 0 -0.9683 3.3420 -2.4425 C 0 0 0 0 0 0 -5.5986 -0.8173 1.1906 C 0 0 0 0 0 0 -6.1683 -0.3133 2.1604 O 0 0 0 0 0 0 -13.6194 -1.5129 -1.3210 H 0 0 0 0 0 0 -12.7574 -0.4849 0.7759 H 0 0 0 0 0 0 -10.3258 -0.0630 1.0480 H 0 0 0 0 0 0 -9.6103 -1.7003 -2.8843 H 0 0 0 0 0 0 -12.0421 -2.1192 -3.1481 H 0 0 0 0 0 0 -8.1748 0.3554 -0.2108 H 0 0 0 0 0 0 -7.8525 -0.4777 -1.7110 H 0 0 0 0 0 0 -7.7976 -2.6847 -0.4357 H 0 0 0 0 0 0 -8.0708 -1.8118 1.0445 H 0 0 0 0 0 0 -6.4105 -2.9148 -2.2827 H 0 0 0 0 0 0 -4.4015 -3.5083 -3.6396 H 0 0 0 0 0 0 -2.1277 -2.8585 -2.8699 H 0 0 0 0 0 0 -1.8224 -1.6012 -0.7535 H 0 0 0 0 0 0 -1.8498 0.1628 0.2874 H 0 0 0 0 0 0 1.3831 -0.4345 2.9008 H 0 0 0 0 0 0 3.4848 0.8287 3.6982 H 0 0 0 0 0 0 5.8234 1.4639 3.0829 H 0 0 0 0 0 0 2.4946 0.4209 -0.5104 H 0 0 0 0 0 0 6.6218 2.4974 -1.4666 H 0 0 0 0 0 0 7.0864 0.7812 -1.4096 H 0 0 0 0 0 0 0.9654 2.3868 0.6271 H 0 0 0 0 0 0 2.1108 3.0127 -0.9738 H 0 0 0 0 0 0 2.5768 4.9570 -2.4172 H 0 0 0 0 0 0 0.7998 5.8836 -3.8903 H 0 0 0 0 0 0 -1.4608 4.8443 -3.9172 H 0 0 0 0 0 0 -1.9514 2.8921 -2.4650 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 41 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 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 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 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 41 42 2 0 0 0 M END > ZINC03975503 > 71.5455 > 9.97752e-05 > 1 $$$$ ZINC03975630 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.4511 -3.3746 -0.0345 C 0 0 0 0 0 0 -2.7374 -2.9552 0.6630 C 0 0 0 0 0 0 -3.9636 -3.3558 0.0877 C 0 0 0 0 0 0 -5.1874 -2.9913 0.6766 C 0 0 0 0 0 0 -5.1967 -2.2235 1.8531 C 0 0 0 0 0 0 -3.9815 -1.8214 2.4372 C 0 0 0 0 0 0 -2.7394 -2.1723 1.8536 C 0 0 0 0 0 0 -1.4664 -1.7258 2.5279 C 0 0 0 0 0 0 -0.4880 -2.4681 2.6073 O 0 0 0 0 0 0 -1.4968 -0.4544 2.9592 N 0 0 0 0 0 0 -0.5074 0.3191 3.6368 C 0 0 0 0 0 0 0.5414 -0.2946 4.3669 C 0 0 0 0 0 0 1.4943 0.4800 5.0516 C 0 0 0 0 0 0 1.4069 1.8811 5.0322 C 0 0 0 0 0 0 0.3655 2.5061 4.3235 C 0 0 0 0 0 0 -0.5943 1.7437 3.6132 C 0 0 0 0 0 0 -1.6964 2.4645 2.8758 C 0 0 0 0 0 0 -2.8393 2.0048 2.8268 O 0 0 0 0 0 0 -1.3107 3.5748 2.2307 N 0 0 0 0 0 0 -2.1340 4.3727 1.5041 N 0 0 0 0 0 0 -1.6452 5.3774 0.8587 C 0 0 0 0 0 0 -0.2105 5.7033 0.7042 C 0 0 0 0 0 0 0.7074 4.7071 0.2961 C 0 0 0 0 0 0 2.0716 5.0098 0.1398 C 0 0 0 0 0 0 2.5272 6.3173 0.3794 C 0 0 0 0 0 0 1.6202 7.3209 0.7677 C 0 0 0 0 0 0 0.2412 7.0286 0.9310 C 0 0 0 0 0 0 -0.6930 7.9721 1.3124 O 0 0 0 0 0 0 -0.2640 9.3071 1.5522 C 0 0 0 0 0 0 -1.4063 10.2292 1.9652 C 0 0 0 0 0 0 -2.7411 9.8017 1.7713 C 0 0 0 0 0 0 -3.8222 10.6141 2.1592 C 0 0 0 0 0 0 -3.5813 11.8674 2.7470 C 0 0 0 0 0 0 -2.2582 12.3072 2.9365 C 0 0 0 0 0 0 -1.1598 11.5074 2.5428 C 0 0 0 0 0 0 0.2052 12.0305 2.7555 N 0 3 0 0 0 0 0.4065 12.6936 3.7673 O 0 0 0 0 0 0 1.0634 11.8077 1.9079 O 0 5 0 0 0 0 -0.9247 -4.1223 0.5598 H 0 0 0 0 0 0 -1.6492 -3.8074 -1.0151 H 0 0 0 0 0 0 -0.7893 -2.5204 -0.1796 H 0 0 0 0 0 0 -3.9729 -3.9488 -0.8154 H 0 0 0 0 0 0 -6.1186 -3.3037 0.2268 H 0 0 0 0 0 0 -6.1352 -1.9460 2.3109 H 0 0 0 0 0 0 -4.0134 -1.2434 3.3503 H 0 0 0 0 0 0 -2.3439 0.0500 2.7208 H 0 0 0 0 0 0 0.6301 -1.3692 4.4278 H 0 0 0 0 0 0 2.2859 -0.0071 5.6026 H 0 0 0 0 0 0 2.1316 2.4747 5.5714 H 0 0 0 0 0 0 0.3030 3.5847 4.3458 H 0 0 0 0 0 0 -0.3437 3.8583 2.2724 H 0 0 0 0 0 0 -2.3511 6.0628 0.3882 H 0 0 0 0 0 0 0.3636 3.7039 0.0850 H 0 0 0 0 0 0 2.7659 4.2421 -0.1727 H 0 0 0 0 0 0 3.5745 6.5550 0.2565 H 0 0 0 0 0 0 2.0145 8.3123 0.9322 H 0 0 0 0 0 0 0.4836 9.2990 2.3471 H 0 0 0 0 0 0 0.1904 9.7118 0.6464 H 0 0 0 0 0 0 -2.9484 8.8385 1.3272 H 0 0 0 0 0 0 -4.8366 10.2716 2.0095 H 0 0 0 0 0 0 -4.4098 12.4919 3.0504 H 0 0 0 0 0 0 -2.0795 13.2745 3.3847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 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 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03975630 > 67.7415 > 0.000113709 > 1 $$$$ ZINC03975827 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 0.0954 1.8867 -0.1275 C 0 0 0 0 0 0 0.7444 1.4656 1.0498 C 0 0 0 0 0 0 0.3674 0.2571 1.6685 C 0 0 0 0 0 0 -0.6574 -0.5342 1.1098 C 0 0 0 0 0 0 -1.3079 -0.1082 -0.0665 C 0 0 0 0 0 0 -0.9321 1.1005 -0.6847 C 0 0 0 0 0 0 -1.0640 -1.8354 1.7763 C 0 0 0 0 0 0 -2.0476 -1.6406 2.7805 O 0 0 0 0 0 0 -3.3457 -1.7060 2.4634 C 0 0 0 0 0 0 -3.7884 -1.9460 1.3407 O 0 0 0 0 0 0 -4.0772 -1.4544 3.5986 N 0 0 0 0 0 0 -5.5027 -1.6980 3.7357 C 0 0 2 0 0 0 -6.0123 -1.7584 2.7722 H 0 0 0 0 0 0 -6.1133 -0.6069 4.6399 C 0 0 0 0 0 0 -6.2353 0.7817 3.9877 C 0 0 0 0 0 0 -6.4760 1.9154 5.0030 C 0 0 0 0 0 0 -7.6323 1.6676 5.8024 O 0 0 0 0 0 0 -7.3622 1.3455 7.1095 C 0 0 0 0 0 0 -6.8051 2.2880 7.9997 C 0 0 0 0 0 0 -6.4855 1.9114 9.3202 C 0 0 0 0 0 0 -6.7005 0.5866 9.7514 C 0 0 0 0 0 0 -7.2649 -0.3545 8.8664 C 0 0 0 0 0 0 -7.6296 0.0416 7.5646 C 0 0 0 0 0 0 -7.4150 -1.8120 9.2548 C 0 0 0 0 0 0 -6.2240 -2.6361 8.7293 C 0 0 0 0 0 0 -6.5711 -4.1110 8.5338 C 0 0 0 0 0 0 -7.0670 -4.8091 9.4221 O 0 0 0 0 0 0 -6.3181 -4.6219 7.2236 N 0 0 0 0 0 0 -6.5958 -5.8586 6.7662 C 0 0 0 0 0 0 -7.3927 -8.1997 7.0703 C 0 0 0 0 0 0 -7.7410 -8.1437 5.5786 C 0 0 0 0 0 0 -6.6454 -7.4008 4.8111 C 0 0 0 0 0 0 -6.3955 -6.1141 5.4621 N 0 0 0 0 0 0 -5.6143 -3.0309 4.4772 C 0 0 0 0 0 0 -6.3193 -3.9508 4.0222 O 0 0 0 0 0 0 0.3816 2.8150 -0.6005 H 0 0 0 0 0 0 1.5285 2.0713 1.4805 H 0 0 0 0 0 0 0.8614 -0.0606 2.5752 H 0 0 0 0 0 0 -2.1046 -0.7059 -0.4882 H 0 0 0 0 0 0 -1.4366 1.4251 -1.5832 H 0 0 0 0 0 0 -1.3976 -2.5521 1.0238 H 0 0 0 0 0 0 -0.1843 -2.2757 2.2454 H 0 0 0 0 0 0 -3.5519 -1.4534 4.4582 H 0 0 0 0 0 0 -7.1144 -0.9248 4.9285 H 0 0 0 0 0 0 -5.5373 -0.5308 5.5639 H 0 0 0 0 0 0 -5.3244 1.0067 3.4322 H 0 0 0 0 0 0 -7.0405 0.7636 3.2529 H 0 0 0 0 0 0 -5.5762 2.0559 5.6054 H 0 0 0 0 0 0 -6.6294 2.8532 4.4687 H 0 0 0 0 0 0 -6.6142 3.2968 7.6648 H 0 0 0 0 0 0 -6.0520 2.6348 9.9949 H 0 0 0 0 0 0 -6.4159 0.2955 10.7523 H 0 0 0 0 0 0 -8.0641 -0.6764 6.8862 H 0 0 0 0 0 0 -7.4931 -1.9072 10.3386 H 0 0 0 0 0 0 -8.3571 -2.1818 8.8458 H 0 0 0 0 0 0 -5.9045 -2.2311 7.7687 H 0 0 0 0 0 0 -5.3663 -2.5397 9.3945 H 0 0 0 0 0 0 -5.8461 -4.0161 6.5116 H 0 0 0 0 0 0 -8.2158 -8.6206 7.6484 H 0 0 0 0 0 0 -6.5212 -8.8359 7.2288 H 0 0 0 0 0 0 -8.7043 -7.6534 5.4293 H 0 0 0 0 0 0 -7.8444 -9.1550 5.1837 H 0 0 0 0 0 0 -6.9326 -7.2325 3.7723 H 0 0 0 0 0 0 -5.7191 -7.9757 4.8070 H 0 0 0 0 0 0 -6.2445 -5.2896 4.8307 H 0 0 0 0 0 0 -7.0789 -6.8474 7.5522 N 0 3 0 0 0 0 -7.2409 -6.6180 8.5306 H 0 0 0 0 0 0 -5.0245 -3.1531 5.5740 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 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 12 34 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 1 0 0 0 16 48 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 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 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 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 33 1 0 0 0 29 66 2 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 68 1 0 0 0 66 67 1 0 0 0 M CHG 2 66 1 68 -1 M END > ZINC03975827 > 12_R_11_34_14_13 > -130.123 > 7.61414e-05 > 1 > 12_R_11_34_14_13 $$$$ ZINC03975882 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.5798 -8.4661 1.1011 C 0 0 0 0 0 0 2.4641 -7.2327 1.1280 C 0 0 0 0 0 0 2.6708 -6.5561 2.3483 C 0 0 0 0 0 0 3.4848 -5.4096 2.3991 C 0 0 0 0 0 0 4.0949 -4.9217 1.2266 C 0 0 0 0 0 0 3.9047 -5.6077 0.0082 C 0 0 0 0 0 0 3.0884 -6.7568 -0.0498 C 0 0 0 0 0 0 2.8964 -7.4663 -1.3781 C 0 0 0 0 0 0 4.8893 -3.7735 1.2789 N 0 0 0 0 0 0 4.3554 -2.6356 0.9623 C 0 0 0 0 0 0 3.0369 -2.4929 0.5829 N 0 0 0 0 0 0 2.5682 -1.2872 0.2686 C 0 0 0 0 0 0 1.4000 -1.1174 -0.0720 O 0 0 0 0 0 0 3.5910 -0.2586 0.3802 C 0 0 0 0 0 0 3.3313 1.0449 0.1393 C 0 0 0 0 0 0 4.2625 2.1863 0.1715 C 0 0 0 0 0 0 3.7738 3.4382 0.5985 C 0 0 0 0 0 0 4.6234 4.5592 0.6744 C 0 0 0 0 0 0 5.9902 4.4470 0.3221 C 0 0 0 0 0 0 6.4761 3.1969 -0.1051 C 0 0 0 0 0 0 5.6261 2.0769 -0.1791 C 0 0 0 0 0 0 6.8942 5.4851 0.3648 O 0 0 0 0 0 0 6.4356 6.7622 0.7994 C 0 0 0 0 0 0 7.5263 7.8178 0.8063 C 0 0 0 0 0 0 8.8349 7.5307 0.3602 C 0 0 0 0 0 0 9.8231 8.5349 0.3775 C 0 0 0 0 0 0 9.5060 9.8281 0.8393 C 0 0 0 0 0 0 8.2013 10.1294 1.2871 C 0 0 0 0 0 0 7.2190 9.1156 1.2657 C 0 0 0 0 0 0 7.8591 11.5095 1.7800 C 0 0 0 0 0 0 6.6900 11.7339 2.1674 O 0 0 0 0 0 0 5.1034 -1.0003 0.9215 S 0 0 0 0 0 0 2.1479 -9.3351 0.7687 H 0 0 0 0 0 0 1.1762 -8.6887 2.0891 H 0 0 0 0 0 0 0.7396 -8.3189 0.4224 H 0 0 0 0 0 0 2.2075 -6.9131 3.2566 H 0 0 0 0 0 0 3.6366 -4.9030 3.3414 H 0 0 0 0 0 0 4.3883 -5.2442 -0.8873 H 0 0 0 0 0 0 3.2503 -8.4954 -1.3152 H 0 0 0 0 0 0 1.8427 -7.4767 -1.6569 H 0 0 0 0 0 0 3.4488 -6.9721 -2.1777 H 0 0 0 0 0 0 2.4301 -3.2959 0.5462 H 0 0 0 0 0 0 2.3253 1.3007 -0.1668 H 0 0 0 0 0 0 2.7363 3.5474 0.8791 H 0 0 0 0 0 0 4.2017 5.4949 1.0085 H 0 0 0 0 0 0 7.5157 3.1016 -0.3816 H 0 0 0 0 0 0 6.0349 1.1433 -0.5311 H 0 0 0 0 0 0 5.6365 7.1135 0.1448 H 0 0 0 0 0 0 6.0358 6.6885 1.8120 H 0 0 0 0 0 0 9.0857 6.5431 0.0042 H 0 0 0 0 0 0 10.8243 8.3189 0.0377 H 0 0 0 0 0 0 10.2567 10.6057 0.8565 H 0 0 0 0 0 0 6.2224 9.3538 1.6096 H 0 0 0 0 0 0 8.7533 12.3850 1.7858 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03975882 > -5.23437 > 0.000128611 > 1 $$$$ ZINC03975885 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.2288 1.1399 -4.7151 C 0 0 0 0 0 0 -3.9783 1.6040 -3.9904 C 0 0 0 0 0 0 -2.7730 1.7433 -4.7096 C 0 0 0 0 0 0 -1.5977 2.1603 -4.0580 C 0 0 0 0 0 0 -1.6122 2.4348 -2.6759 C 0 0 0 0 0 0 -2.8233 2.3186 -1.9594 C 0 0 0 0 0 0 -4.0042 1.8975 -2.6062 C 0 0 0 0 0 0 -5.2849 1.7608 -1.8024 C 0 0 0 0 0 0 -0.4410 2.8356 -2.0357 N 0 0 0 0 0 0 0.1920 1.9125 -1.3916 C 0 0 0 0 0 0 1.3511 2.2247 -0.7286 N 0 0 0 0 0 0 1.9998 1.2730 -0.0584 C 0 0 0 0 0 0 3.0451 1.5081 0.5431 O 0 0 0 0 0 0 1.3238 -0.0138 -0.1381 C 0 0 0 0 0 0 1.8144 -1.1256 0.4515 C 0 0 0 0 0 0 1.2228 -2.4746 0.4926 C 0 0 0 0 0 0 -0.1710 -2.7010 0.5185 C 0 0 0 0 0 0 -0.6889 -4.0106 0.5281 C 0 0 0 0 0 0 0.1816 -5.1271 0.5092 C 0 0 0 0 0 0 1.5705 -4.8985 0.4865 C 0 0 0 0 0 0 2.0869 -3.5885 0.4775 C 0 0 0 0 0 0 -0.2358 -6.4399 0.5127 O 0 0 0 0 0 0 -1.6367 -6.7005 0.5080 C 0 0 0 0 0 0 -1.9710 -8.1807 0.4918 C 0 0 0 0 0 0 -0.9648 -9.1668 0.5844 C 0 0 0 0 0 0 -1.3115 -10.5324 0.5712 C 0 0 0 0 0 0 -2.6639 -10.9156 0.4672 C 0 0 0 0 0 0 -3.6804 -9.9399 0.3762 C 0 0 0 0 0 0 -3.3216 -8.5747 0.3900 C 0 0 0 0 0 0 -5.1256 -10.3448 0.2667 C 0 0 0 0 0 0 -5.9945 -9.4468 0.1894 O 0 0 0 0 0 0 -0.1217 0.1516 -1.1430 S 0 0 0 0 0 0 -6.0119 1.8951 -4.6483 H 0 0 0 0 0 0 -5.0320 0.9540 -5.7711 H 0 0 0 0 0 0 -5.6008 0.2131 -4.2776 H 0 0 0 0 0 0 -2.7407 1.5269 -5.7674 H 0 0 0 0 0 0 -0.6822 2.2602 -4.6225 H 0 0 0 0 0 0 -2.8415 2.5452 -0.9032 H 0 0 0 0 0 0 -6.0603 2.4125 -2.2051 H 0 0 0 0 0 0 -5.6452 0.7322 -1.8319 H 0 0 0 0 0 0 -5.1312 2.0303 -0.7573 H 0 0 0 0 0 0 1.7150 3.1619 -0.7467 H 0 0 0 0 0 0 2.7328 -1.0241 1.0146 H 0 0 0 0 0 0 -0.8648 -1.8760 0.5533 H 0 0 0 0 0 0 -1.7612 -4.1313 0.5524 H 0 0 0 0 0 0 2.2445 -5.7423 0.4716 H 0 0 0 0 0 0 3.1572 -3.4452 0.4513 H 0 0 0 0 0 0 -2.0994 -6.2656 1.3953 H 0 0 0 0 0 0 -2.0959 -6.2451 -0.3710 H 0 0 0 0 0 0 0.0729 -8.8812 0.6656 H 0 0 0 0 0 0 -0.5451 -11.2890 0.6409 H 0 0 0 0 0 0 -2.9406 -11.9606 0.4565 H 0 0 0 0 0 0 -4.1051 -7.8334 0.3207 H 0 0 0 0 0 0 -5.4098 -11.5635 0.2569 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03975885 > -7.36317 > 0.000136999 > 1 $$$$ ZINC03975891 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.5452 -12.4995 4.6012 C 0 0 0 0 0 0 6.4480 -12.5029 3.5522 C 0 0 0 0 0 0 6.7935 -12.6204 2.1897 C 0 0 0 0 0 0 5.7951 -12.6197 1.1983 C 0 0 0 0 0 0 4.4391 -12.4932 1.5583 C 0 0 0 0 0 0 4.0898 -12.3968 2.9226 C 0 0 0 0 0 0 5.0861 -12.3937 3.9213 C 0 0 0 0 0 0 4.6780 -12.2723 5.3786 C 0 0 0 0 0 0 3.4551 -12.4751 0.5661 N 0 0 0 0 0 0 2.9576 -11.3336 0.2062 C 0 0 0 0 0 0 3.3585 -10.1257 0.7344 N 0 0 0 0 0 0 2.7952 -8.9963 0.3106 C 0 0 0 0 0 0 3.1738 -7.9116 0.7388 O 0 0 0 0 0 0 1.7544 -9.2517 -0.6828 C 0 0 0 0 0 0 0.9680 -8.3496 -1.3121 C 0 0 0 0 0 0 0.8227 -6.8979 -1.1054 C 0 0 0 0 0 0 0.7347 -6.0599 -2.2353 C 0 0 0 0 0 0 0.5734 -4.6692 -2.0852 C 0 0 0 0 0 0 0.4914 -4.0855 -0.8067 C 0 0 0 0 0 0 0.5784 -4.9257 0.3300 C 0 0 0 0 0 0 0.7393 -6.3168 0.1781 C 0 0 0 0 0 0 0.3271 -2.7188 -0.7552 O 0 0 0 0 0 0 0.1883 -2.1037 0.5224 C 0 0 0 0 0 0 -0.0214 -0.6030 0.4357 C 0 0 0 0 0 0 0.2811 0.1116 -0.7436 C 0 0 0 0 0 0 0.0911 1.5067 -0.7926 C 0 0 0 0 0 0 -0.3967 2.1915 0.3385 C 0 0 0 0 0 0 -0.6967 1.4906 1.5270 C 0 0 0 0 0 0 -0.5034 0.0925 1.5646 C 0 0 0 0 0 0 -1.2132 2.2204 2.7376 C 0 0 0 0 0 0 -1.4645 1.5618 3.7722 O 0 0 0 0 0 0 1.6889 -10.9834 -1.0181 S 0 0 0 0 0 0 7.4192 -13.3367 5.2879 H 0 0 0 0 0 0 8.5321 -12.5858 4.1461 H 0 0 0 0 0 0 7.5220 -11.5725 5.1745 H 0 0 0 0 0 0 7.8286 -12.7111 1.8946 H 0 0 0 0 0 0 6.0747 -12.7103 0.1586 H 0 0 0 0 0 0 3.0486 -12.3182 3.2014 H 0 0 0 0 0 0 5.0135 -13.1425 5.9429 H 0 0 0 0 0 0 5.1152 -11.3786 5.8242 H 0 0 0 0 0 0 3.5952 -12.2025 5.4854 H 0 0 0 0 0 0 4.0905 -10.0901 1.4256 H 0 0 0 0 0 0 0.2714 -8.7504 -2.0333 H 0 0 0 0 0 0 0.7925 -6.4793 -3.2287 H 0 0 0 0 0 0 0.5082 -4.0375 -2.9587 H 0 0 0 0 0 0 0.5237 -4.5285 1.3319 H 0 0 0 0 0 0 0.7936 -6.9340 1.0623 H 0 0 0 0 0 0 1.0822 -2.2806 1.1224 H 0 0 0 0 0 0 -0.6642 -2.5353 1.0498 H 0 0 0 0 0 0 0.6587 -0.4074 -1.6115 H 0 0 0 0 0 0 0.3190 2.0556 -1.6934 H 0 0 0 0 0 0 -0.5453 3.2619 0.3117 H 0 0 0 0 0 0 -0.7326 -0.4368 2.4786 H 0 0 0 0 0 0 -1.3734 3.4598 2.6699 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03975891 > 0.133797 > 0.000123559 > 1 $$$$ ZINC03975894 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.1959 -16.7146 -5.1183 C 0 0 0 0 0 0 2.2779 -15.2791 -5.6047 C 0 0 0 0 0 0 3.5363 -14.6474 -5.6879 C 0 0 0 0 0 0 3.6383 -13.3167 -6.1334 C 0 0 0 0 0 0 2.4801 -12.5984 -6.4923 C 0 0 0 0 0 0 1.2221 -13.2347 -6.4272 C 0 0 0 0 0 0 1.1128 -14.5684 -5.9801 C 0 0 0 0 0 0 -0.2567 -15.2198 -5.9114 C 0 0 0 0 0 0 2.5845 -11.2807 -6.9325 N 0 0 0 0 0 0 2.4107 -10.3699 -6.0336 C 0 0 0 0 0 0 2.4949 -9.0485 -6.3843 N 0 0 0 0 0 0 2.3163 -8.1069 -5.4586 C 0 0 0 0 0 0 2.4308 -6.9214 -5.7501 O 0 0 0 0 0 0 2.0076 -8.6813 -4.1498 C 0 0 0 0 0 0 1.7619 -8.0296 -2.9910 C 0 0 0 0 0 0 1.6021 -6.5916 -2.7107 C 0 0 0 0 0 0 0.8572 -5.7285 -3.5424 C 0 0 0 0 0 0 0.7188 -4.3654 -3.2172 C 0 0 0 0 0 0 1.3123 -3.8348 -2.0559 C 0 0 0 0 0 0 2.0589 -4.7004 -1.2198 C 0 0 0 0 0 0 2.1978 -6.0632 -1.5474 C 0 0 0 0 0 0 1.1180 -2.4930 -1.8119 O 0 0 0 0 0 0 1.6698 -1.9376 -0.6215 C 0 0 0 0 0 0 1.3591 -0.4616 -0.4534 C 0 0 0 0 0 0 0.8399 0.3064 -1.5181 C 0 0 0 0 0 0 0.5730 1.6776 -1.3349 C 0 0 0 0 0 0 0.8283 2.2852 -0.0891 C 0 0 0 0 0 0 1.3531 1.5303 0.9826 C 0 0 0 0 0 0 1.6158 0.1569 0.7882 C 0 0 0 0 0 0 1.6308 2.1769 2.3130 C 0 0 0 0 0 0 2.0988 1.4716 3.2354 O 0 0 0 0 0 0 2.0588 -10.4413 -4.2653 S 0 0 0 0 0 0 1.7677 -17.3546 -5.8898 H 0 0 0 0 0 0 3.1816 -17.1070 -4.8674 H 0 0 0 0 0 0 1.5732 -16.7801 -4.2260 H 0 0 0 0 0 0 4.4344 -15.1801 -5.4116 H 0 0 0 0 0 0 4.6096 -12.8476 -6.1956 H 0 0 0 0 0 0 0.3357 -12.6907 -6.7202 H 0 0 0 0 0 0 -0.2929 -16.1001 -6.5532 H 0 0 0 0 0 0 -0.4837 -15.5238 -4.8895 H 0 0 0 0 0 0 -1.0402 -14.5358 -6.2384 H 0 0 0 0 0 0 2.7127 -8.7797 -7.3286 H 0 0 0 0 0 0 1.5778 -8.6541 -2.1293 H 0 0 0 0 0 0 0.3790 -6.1033 -4.4345 H 0 0 0 0 0 0 0.1476 -3.7158 -3.8636 H 0 0 0 0 0 0 2.5348 -4.3432 -0.3195 H 0 0 0 0 0 0 2.7712 -6.7038 -0.8937 H 0 0 0 0 0 0 2.7550 -2.0501 -0.6248 H 0 0 0 0 0 0 1.2772 -2.4653 0.2494 H 0 0 0 0 0 0 0.6454 -0.1524 -2.4757 H 0 0 0 0 0 0 0.1742 2.2672 -2.1461 H 0 0 0 0 0 0 0.6278 3.3367 0.0617 H 0 0 0 0 0 0 2.0194 -0.4141 1.6124 H 0 0 0 0 0 0 1.3857 3.3963 2.4522 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 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 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 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03975894 > -1.42893 > 4.73418e-05 > 1 $$$$ ZINC03975913 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4065 18.9107 0.4083 C 0 0 0 0 0 0 -1.7741 17.5397 0.4278 O 0 0 0 0 0 0 -0.9166 16.6453 1.0304 C 0 0 0 0 0 0 0.3215 17.0007 1.6200 C 0 0 0 0 0 0 1.1331 16.0165 2.2153 C 0 0 0 0 0 0 0.7215 14.6712 2.2290 C 0 0 0 0 0 0 -0.5104 14.2983 1.6452 C 0 0 0 0 0 0 -1.3161 15.2943 1.0510 C 0 0 0 0 0 0 -0.9933 12.8439 1.6443 C 0 0 1 0 0 0 -1.6009 12.7407 0.7425 H 0 0 0 0 0 0 0.1579 11.8196 1.5259 C 0 0 0 0 0 0 -0.3041 10.4429 1.0644 C 0 0 0 0 0 0 -0.9260 10.3321 -0.0139 O 0 0 0 0 0 0 -1.9127 12.5389 2.8247 C 0 0 0 0 0 0 -1.6132 12.9492 4.1334 C 0 0 0 0 0 0 -2.5297 12.5881 5.1272 C 0 0 0 0 0 0 -3.6205 11.8539 4.8644 N 0 0 0 0 0 0 -3.7909 11.4935 3.6000 C 0 0 0 0 0 0 -3.0258 11.8438 2.5691 N 0 0 0 0 0 0 -4.8114 10.6296 3.3736 O 0 0 0 0 0 0 -4.4901 9.6128 2.5069 C 0 0 0 0 0 0 -3.6237 8.5856 2.9354 C 0 0 0 0 0 0 -3.0400 7.7248 1.9919 C 0 0 0 0 0 0 -3.3399 7.8772 0.6237 C 0 0 0 0 0 0 -4.3046 8.8185 0.2097 C 0 0 0 0 0 0 -4.8874 9.6824 1.1554 C 0 0 0 0 0 0 -2.5061 7.1421 -0.3944 C 0 0 0 0 0 0 -1.2091 7.7726 -0.5532 N 0 0 0 0 0 0 -0.0960 7.2693 -1.1051 C 0 0 0 0 0 0 1.1255 7.9684 -1.0762 C 0 0 0 0 0 0 2.2759 7.4003 -1.6517 C 0 0 0 0 0 0 2.1850 6.1339 -2.2641 C 0 0 0 0 0 0 0.9436 5.4688 -2.2783 C 0 0 0 0 0 0 -2.1863 19.4846 -0.0920 H 0 0 0 0 0 0 -1.3005 19.3091 1.4182 H 0 0 0 0 0 0 -0.4779 19.0663 -0.1424 H 0 0 0 0 0 0 0.6711 18.0211 1.6294 H 0 0 0 0 0 0 2.0753 16.2948 2.6641 H 0 0 0 0 0 0 1.3558 13.9313 2.6947 H 0 0 0 0 0 0 -2.2619 15.0213 0.6049 H 0 0 0 0 0 0 0.8732 12.1601 0.7789 H 0 0 0 0 0 0 0.6943 11.7255 2.4695 H 0 0 0 0 0 0 -0.7261 13.5190 4.3612 H 0 0 0 0 0 0 -2.3736 12.8770 6.1560 H 0 0 0 0 0 0 -3.3102 8.5386 3.9681 H 0 0 0 0 0 0 -2.2820 7.0261 2.3147 H 0 0 0 0 0 0 -4.5263 8.9564 -0.8381 H 0 0 0 0 0 0 -5.5399 10.4782 0.8287 H 0 0 0 0 0 0 -3.0201 7.1266 -1.3555 H 0 0 0 0 0 0 -2.3785 6.1097 -0.0688 H 0 0 0 0 0 0 -1.1279 8.7464 -0.1688 H 0 0 0 0 0 0 1.1852 8.9338 -0.5907 H 0 0 0 0 0 0 3.2139 7.9348 -1.6151 H 0 0 0 0 0 0 3.0591 5.6796 -2.7112 H 0 0 0 0 0 0 0.7870 4.4940 -2.7233 H 0 0 0 0 0 0 0.1372 9.4347 1.6486 O 0 5 0 0 0 0 -0.1339 6.0529 -1.7067 N 0 3 0 0 0 0 -1.0219 5.5521 -1.7239 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 56 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 18 19 1 0 0 0 18 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 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 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 57 2 0 0 0 57 58 1 0 0 0 M CHG 2 56 -1 57 1 M END > ZINC03975913 > 9_R_14_7_11_10 > -185.891 > 9.16111e-05 > 1 > 9_R_14_7_11_10 $$$$ ZINC03975969 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.7449 5.1435 2.7233 C 0 0 0 0 0 0 -0.4179 5.0403 3.2187 O 0 0 0 0 0 0 0.4275 4.1307 2.6229 C 0 0 0 0 0 0 0.0294 3.2026 1.6292 C 0 0 0 0 0 0 0.9648 2.3091 1.0725 C 0 0 0 0 0 0 2.3143 2.3368 1.4872 C 0 0 0 0 0 0 2.7076 3.2450 2.4903 C 0 0 0 0 0 0 1.7702 4.1346 3.0484 C 0 0 0 0 0 0 3.2519 1.4598 0.9448 N 0 0 0 0 0 0 3.6980 1.7541 -0.2310 C 0 0 0 0 0 0 4.6227 0.9346 -0.8261 N 0 0 0 0 0 0 5.0788 1.2345 -2.0417 C 0 0 0 0 0 0 5.9146 0.5334 -2.6069 O 0 0 0 0 0 0 4.4723 2.4465 -2.5725 C 0 0 0 0 0 0 4.7951 2.9440 -3.7860 C 0 0 0 0 0 0 4.2310 4.1224 -4.4679 C 0 0 0 0 0 0 2.8839 4.5127 -4.3244 C 0 0 0 0 0 0 2.3979 5.6586 -4.9781 C 0 0 0 0 0 0 3.2520 6.4437 -5.7902 C 0 0 0 0 0 0 4.6044 6.0622 -5.9418 C 0 0 0 0 0 0 5.0807 4.9034 -5.2776 C 0 0 0 0 0 0 5.3936 6.8615 -6.7437 O 0 0 0 0 0 0 6.7556 6.5091 -6.9250 C 0 0 0 0 0 0 2.8408 7.5785 -6.4581 O 0 0 0 0 0 0 1.4847 7.9920 -6.3257 C 0 0 0 0 0 0 1.1632 9.2523 -7.1073 C 0 0 0 0 0 0 2.1470 9.9210 -7.8677 C 0 0 0 0 0 0 1.8134 11.0894 -8.5812 C 0 0 0 0 0 0 0.4971 11.5918 -8.5364 C 0 0 0 0 0 0 -0.4963 10.9328 -7.7796 C 0 0 0 0 0 0 -0.1510 9.7632 -7.0687 C 0 0 0 0 0 0 -1.9029 11.4656 -7.7287 C 0 0 0 0 0 0 -2.7520 10.8497 -7.0451 O 0 0 0 0 0 0 3.3619 3.1149 -1.3696 S 0 0 0 0 0 0 -1.7568 5.3908 1.6608 H 0 0 0 0 0 0 -2.3035 4.2210 2.8866 H 0 0 0 0 0 0 -2.2654 5.9415 3.2525 H 0 0 0 0 0 0 -0.9897 3.1537 1.2783 H 0 0 0 0 0 0 0.6404 1.6048 0.3203 H 0 0 0 0 0 0 3.7317 3.2675 2.8332 H 0 0 0 0 0 0 2.0831 4.8327 3.8107 H 0 0 0 0 0 0 4.9615 0.1148 -0.3523 H 0 0 0 0 0 0 5.5176 2.3915 -4.3723 H 0 0 0 0 0 0 2.1973 3.9291 -3.7314 H 0 0 0 0 0 0 1.3583 5.9134 -4.8420 H 0 0 0 0 0 0 6.1101 4.5966 -5.3732 H 0 0 0 0 0 0 7.2989 6.5189 -5.9793 H 0 0 0 0 0 0 6.8548 5.5285 -7.3922 H 0 0 0 0 0 0 7.2285 7.2371 -7.5840 H 0 0 0 0 0 0 0.8192 7.2034 -6.6800 H 0 0 0 0 0 0 1.2551 8.1847 -5.2765 H 0 0 0 0 0 0 3.1572 9.5413 -7.9061 H 0 0 0 0 0 0 2.5630 11.6029 -9.1635 H 0 0 0 0 0 0 0.2312 12.4873 -9.0802 H 0 0 0 0 0 0 -0.9162 9.2640 -6.4915 H 0 0 0 0 0 0 -2.1765 12.5046 -8.3704 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03975969 > 1.78387 > 8.98607e-05 > 1 $$$$ ZINC03975972 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.1963 6.4669 -4.5002 C 0 0 0 0 0 0 2.8448 5.6393 -3.4012 O 0 0 0 0 0 0 1.5537 5.7044 -2.9259 C 0 0 0 0 0 0 1.2189 4.8347 -1.8695 C 0 0 0 0 0 0 -0.0780 4.8286 -1.3221 C 0 0 0 0 0 0 -1.0665 5.6932 -1.8329 C 0 0 0 0 0 0 -0.7358 6.5802 -2.8791 C 0 0 0 0 0 0 0.5618 6.5839 -3.4263 C 0 0 0 0 0 0 -2.3532 5.6816 -1.2897 N 0 0 0 0 0 0 -3.2761 4.9930 -1.8850 C 0 0 0 0 0 0 -3.0620 4.2585 -3.0311 N 0 0 0 0 0 0 -4.0701 3.5909 -3.5886 C 0 0 0 0 0 0 -3.9076 2.9783 -4.6378 O 0 0 0 0 0 0 -5.3012 3.7239 -2.8129 C 0 0 0 0 0 0 -6.5104 3.1796 -3.0765 C 0 0 0 0 0 0 -6.9183 2.2142 -4.1129 C 0 0 0 0 0 0 -6.1609 1.0655 -4.4168 C 0 0 0 0 0 0 -6.6000 0.1596 -5.3988 C 0 0 0 0 0 0 -7.8130 0.3824 -6.0951 C 0 0 0 0 0 0 -8.5804 1.5315 -5.7980 C 0 0 0 0 0 0 -8.1257 2.4360 -4.8053 C 0 0 0 0 0 0 -9.7529 1.7015 -6.5062 O 0 0 0 0 0 0 -10.5345 2.8589 -6.2598 C 0 0 0 0 0 0 -8.3075 -0.4669 -7.0630 O 0 0 0 0 0 0 -7.5836 -1.6558 -7.3629 C 0 0 0 0 0 0 -8.2598 -2.5125 -8.4179 C 0 0 0 0 0 0 -9.3884 -2.0494 -9.1286 C 0 0 0 0 0 0 -9.9905 -2.8652 -10.1067 C 0 0 0 0 0 0 -9.4652 -4.1446 -10.3785 C 0 0 0 0 0 0 -8.3351 -4.6194 -9.6776 C 0 0 0 0 0 0 -7.7396 -3.7934 -8.6996 C 0 0 0 0 0 0 -7.7716 -5.9848 -9.9665 C 0 0 0 0 0 0 -6.7689 -6.3680 -9.3221 O 0 0 0 0 0 0 -5.0073 4.7965 -1.4426 S 0 0 0 0 0 0 2.5824 6.2501 -5.3754 H 0 0 0 0 0 0 3.1063 7.5242 -4.2473 H 0 0 0 0 0 0 4.2351 6.2809 -4.7726 H 0 0 0 0 0 0 1.9686 4.1645 -1.4754 H 0 0 0 0 0 0 -0.3103 4.1547 -0.5101 H 0 0 0 0 0 0 -1.4783 7.2621 -3.2680 H 0 0 0 0 0 0 0.7713 7.2747 -4.2281 H 0 0 0 0 0 0 -2.1535 4.2396 -3.4652 H 0 0 0 0 0 0 -7.3008 3.4221 -2.3817 H 0 0 0 0 0 0 -5.2359 0.8647 -3.8971 H 0 0 0 0 0 0 -5.9842 -0.7032 -5.5994 H 0 0 0 0 0 0 -8.6951 3.3177 -4.5590 H 0 0 0 0 0 0 -9.9764 3.7705 -6.4774 H 0 0 0 0 0 0 -11.4088 2.8448 -6.9104 H 0 0 0 0 0 0 -10.8909 2.8867 -5.2294 H 0 0 0 0 0 0 -6.5866 -1.4036 -7.7269 H 0 0 0 0 0 0 -7.4732 -2.2607 -6.4614 H 0 0 0 0 0 0 -9.7951 -1.0698 -8.9255 H 0 0 0 0 0 0 -10.8541 -2.5143 -10.6504 H 0 0 0 0 0 0 -9.9199 -4.7783 -11.1269 H 0 0 0 0 0 0 -6.8741 -4.1625 -8.1678 H 0 0 0 0 0 0 -8.3234 -6.6911 -10.8401 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03975972 > 9.56968 > 0.000112853 > 1 $$$$ ZINC03975974 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.2292 5.8923 -0.5623 C 0 0 0 0 0 0 6.6963 4.7995 0.1709 O 0 0 0 0 0 0 5.6624 4.0831 -0.3908 C 0 0 0 0 0 0 5.1549 3.0029 0.3575 C 0 0 0 0 0 0 4.0976 2.2155 -0.1363 C 0 0 0 0 0 0 3.5222 2.5072 -1.3903 C 0 0 0 0 0 0 4.0346 3.5766 -2.1532 C 0 0 0 0 0 0 5.0928 4.3629 -1.6578 C 0 0 0 0 0 0 2.4796 1.7289 -1.8873 N 0 0 0 0 0 0 1.2881 2.0918 -1.5457 C 0 0 0 0 0 0 0.2079 1.3807 -1.9973 N 0 0 0 0 0 0 -1.0223 1.7599 -1.6533 C 0 0 0 0 0 0 -2.0011 1.1646 -2.0895 O 0 0 0 0 0 0 -1.0062 2.9199 -0.7636 C 0 0 0 0 0 0 -2.0637 3.5597 -0.2159 C 0 0 0 0 0 0 -3.4985 3.2231 -0.2345 C 0 0 0 0 0 0 -3.9713 1.9157 -0.0050 C 0 0 0 0 0 0 -5.3511 1.6442 -0.0092 C 0 0 0 0 0 0 -6.2895 2.6801 -0.2381 C 0 0 0 0 0 0 -5.8258 3.9950 -0.4699 C 0 0 0 0 0 0 -4.4319 4.2542 -0.4624 C 0 0 0 0 0 0 -6.7818 4.9663 -0.6889 O 0 0 0 0 0 0 -6.3552 6.2919 -0.9573 C 0 0 0 0 0 0 -7.6554 2.4876 -0.2474 O 0 0 0 0 0 0 -8.1632 1.1858 0.0261 C 0 0 0 0 0 0 -9.6801 1.1272 0.0229 C 0 0 0 0 0 0 -10.4575 2.2282 -0.3977 C 0 0 0 0 0 0 -11.8637 2.1414 -0.3957 C 0 0 0 0 0 0 -12.4962 0.9539 0.0244 C 0 0 0 0 0 0 -11.7312 -0.1560 0.4447 C 0 0 0 0 0 0 -10.3226 -0.0581 0.4384 C 0 0 0 0 0 0 -12.4039 -1.4256 0.8928 C 0 0 0 0 0 0 -11.6888 -2.3861 1.2581 O 0 0 0 0 0 0 0.6617 3.4457 -0.5301 S 0 0 0 0 0 0 6.4729 6.6571 -0.7440 H 0 0 0 0 0 0 8.0323 6.3534 0.0125 H 0 0 0 0 0 0 7.6506 5.5659 -1.5140 H 0 0 0 0 0 0 5.5858 2.7750 1.3212 H 0 0 0 0 0 0 3.7303 1.3878 0.4531 H 0 0 0 0 0 0 3.6157 3.7990 -3.1240 H 0 0 0 0 0 0 5.4508 5.1739 -2.2725 H 0 0 0 0 0 0 0.3294 0.5885 -2.6054 H 0 0 0 0 0 0 -1.8320 4.4155 0.4009 H 0 0 0 0 0 0 -3.2803 1.1070 0.1807 H 0 0 0 0 0 0 -5.6649 0.6272 0.1676 H 0 0 0 0 0 0 -4.0542 5.2494 -0.6332 H 0 0 0 0 0 0 -7.2291 6.9218 -1.1225 H 0 0 0 0 0 0 -5.8020 6.7101 -0.1155 H 0 0 0 0 0 0 -5.7404 6.3383 -1.8570 H 0 0 0 0 0 0 -7.8008 0.4792 -0.7219 H 0 0 0 0 0 0 -7.8179 0.8507 1.0055 H 0 0 0 0 0 0 -9.9788 3.1404 -0.7215 H 0 0 0 0 0 0 -12.4604 2.9818 -0.7153 H 0 0 0 0 0 0 -13.5744 0.8772 0.0298 H 0 0 0 0 0 0 -9.7432 -0.9118 0.7600 H 0 0 0 0 0 0 -13.6544 -1.4789 0.8857 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03975974 > 7.75203 > 5.97029e-05 > 1 $$$$ ZINC03976098 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 8.6564 11.8936 -2.0836 C 0 0 0 0 0 0 7.4435 11.8347 -1.3500 O 0 0 0 0 0 0 7.1499 10.6881 -0.6415 C 0 0 0 0 0 0 8.0035 9.5575 -0.5910 C 0 0 0 0 0 0 7.6375 8.4082 0.1376 C 0 0 0 0 0 0 6.4215 8.4032 0.8528 C 0 0 0 0 0 0 5.5683 9.5199 0.8111 C 0 0 0 0 0 0 5.9211 10.6664 0.0578 C 0 0 0 0 0 0 5.1273 11.7894 -0.0394 O 0 0 0 0 0 0 3.8438 11.7763 0.5748 C 0 0 0 0 0 0 3.0437 13.0386 0.3090 C 0 0 0 0 0 0 1.8485 13.2626 1.0240 C 0 0 0 0 0 0 1.0786 14.4168 0.7772 C 0 0 0 0 0 0 1.4890 15.3614 -0.1883 C 0 0 0 0 0 0 2.6860 15.1329 -0.9021 C 0 0 0 0 0 0 3.4594 13.9792 -0.6583 C 0 0 0 0 0 0 0.6606 16.5904 -0.4535 C 0 0 0 0 0 0 1.0533 17.4056 -1.3182 O 0 0 0 0 0 0 8.5426 7.2426 0.1507 C 0 0 0 0 0 0 8.2008 6.0209 -0.0831 N 0 0 0 0 0 0 6.9312 5.7520 -0.4847 N 0 0 0 0 0 0 6.4223 4.5320 -0.6974 C 0 0 0 0 0 0 7.0553 3.4842 -0.5674 O 0 0 0 0 0 0 5.0050 4.5247 -1.1044 C 0 0 0 0 0 0 4.1933 3.4560 -1.4028 C 0 0 0 0 0 0 2.9501 4.0629 -1.7174 C 0 0 0 0 0 0 1.5960 3.6476 -2.1278 C 0 0 0 0 0 0 1.2840 2.2740 -2.3026 C 0 0 0 0 0 0 0.0081 1.8245 -2.6927 C 0 0 0 0 0 0 -1.0195 2.7511 -2.9262 C 0 0 0 0 0 0 -0.7586 4.1211 -2.7663 C 0 0 0 0 0 0 0.5240 4.5586 -2.3749 C 0 0 0 0 0 0 0.7545 5.9394 -2.2231 C 0 0 0 0 0 0 2.0231 6.3984 -1.8340 C 0 0 0 0 0 0 3.0501 5.4689 -1.6002 C 0 0 0 0 0 0 4.3480 5.7415 -1.2131 O 0 0 0 0 0 0 9.5235 11.8006 -1.4285 H 0 0 0 0 0 0 8.6956 11.1209 -2.8523 H 0 0 0 0 0 0 8.7243 12.8595 -2.5842 H 0 0 0 0 0 0 8.9423 9.5484 -1.1227 H 0 0 0 0 0 0 6.1379 7.5432 1.4435 H 0 0 0 0 0 0 4.6463 9.4738 1.3697 H 0 0 0 0 0 0 3.2595 10.9329 0.2038 H 0 0 0 0 0 0 3.9546 11.6656 1.6545 H 0 0 0 0 0 0 1.5126 12.5523 1.7636 H 0 0 0 0 0 0 0.1619 14.5928 1.3222 H 0 0 0 0 0 0 2.9993 15.8564 -1.6415 H 0 0 0 0 0 0 4.3687 13.8245 -1.2198 H 0 0 0 0 0 0 9.5932 7.4397 0.3668 H 0 0 0 0 0 0 6.3253 6.5478 -0.6286 H 0 0 0 0 0 0 4.4040 2.3972 -1.4094 H 0 0 0 0 0 0 2.0567 1.5397 -2.1294 H 0 0 0 0 0 0 -0.1790 0.7673 -2.8121 H 0 0 0 0 0 0 -2.0014 2.4148 -3.2258 H 0 0 0 0 0 0 -1.5480 4.8368 -2.9454 H 0 0 0 0 0 0 -0.0367 6.6528 -2.4036 H 0 0 0 0 0 0 2.2095 7.4559 -1.7160 H 0 0 0 0 0 0 -0.3952 16.7537 0.1991 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 58 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 36 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 M CHG 1 58 -1 M END > ZINC03976098 > 46.3744 > 0.000112912 > 1 $$$$ ZINC03976175 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 2.3383 -2.5564 -4.5648 C 0 0 0 0 0 0 2.6597 -2.5659 -3.0797 C 0 0 0 0 0 0 1.6829 -3.0234 -2.1698 C 0 0 0 0 0 0 1.9491 -3.0438 -0.7877 C 0 0 0 0 0 0 3.1976 -2.6096 -0.3065 C 0 0 0 0 0 0 4.1769 -2.1531 -1.2076 C 0 0 0 0 0 0 3.9153 -2.1212 -2.5934 C 0 0 0 0 0 0 4.8738 -1.6825 -3.4316 N 0 0 0 0 0 0 5.6952 -2.6763 -4.1198 C 0 0 0 0 0 0 7.0807 -2.9181 -3.5144 C 0 0 0 0 0 0 7.3048 -3.9756 -2.9270 O 0 0 0 0 0 0 8.0025 -1.9575 -3.6821 N 0 0 0 0 0 0 9.3175 -2.1004 -3.3640 N 0 0 0 0 0 0 10.1335 -1.1185 -3.5413 C 0 0 0 0 0 0 9.7561 0.2441 -3.9483 C 0 0 0 0 0 0 10.3059 0.8074 -5.1173 C 0 0 0 0 0 0 9.9438 2.1087 -5.5200 C 0 0 0 0 0 0 9.0296 2.8702 -4.7493 C 0 0 0 0 0 0 8.5036 2.3077 -3.5701 C 0 0 0 0 0 0 8.8656 1.0086 -3.1678 C 0 0 0 0 0 0 8.6110 4.1423 -5.0704 O 0 0 0 0 0 0 9.0825 4.7260 -6.2781 C 0 0 0 0 0 0 8.5126 6.1157 -6.5035 C 0 0 0 0 0 0 8.4296 6.6378 -7.8119 C 0 0 0 0 0 0 7.9162 7.9323 -8.0280 C 0 0 0 0 0 0 7.4889 8.7128 -6.9369 C 0 0 0 0 0 0 7.5776 8.2000 -5.6289 C 0 0 0 0 0 0 8.0909 6.9059 -5.4119 C 0 0 0 0 0 0 6.8603 10.2965 -7.2030 Cl 0 0 0 0 0 0 5.3514 -0.0204 -3.5598 S 0 0 0 0 0 0 6.1955 0.0592 -4.7632 O 0 0 0 0 0 0 5.8855 0.3419 -2.2397 O 0 0 0 0 0 0 3.8098 0.8468 -3.8414 C 0 0 0 0 0 0 2.9732 1.1491 -2.7493 C 0 0 0 0 0 0 1.7500 1.8131 -2.9710 C 0 0 0 0 0 0 1.3723 2.1732 -4.2809 C 0 0 0 0 0 0 2.2143 1.8709 -5.3709 C 0 0 0 0 0 0 3.4373 1.2048 -5.1521 C 0 0 0 0 0 0 1.2702 -2.6863 -4.7396 H 0 0 0 0 0 0 2.6353 -1.6139 -5.0229 H 0 0 0 0 0 0 2.8650 -3.3659 -5.0696 H 0 0 0 0 0 0 0.7223 -3.3648 -2.5273 H 0 0 0 0 0 0 1.1976 -3.3984 -0.0967 H 0 0 0 0 0 0 3.4096 -2.6314 0.7525 H 0 0 0 0 0 0 5.1373 -1.8289 -0.8309 H 0 0 0 0 0 0 5.1769 -3.6360 -4.1384 H 0 0 0 0 0 0 5.8133 -2.3946 -5.1659 H 0 0 0 0 0 0 7.7340 -1.0830 -4.1223 H 0 0 0 0 0 0 11.1954 -1.3074 -3.3812 H 0 0 0 0 0 0 10.9984 0.2369 -5.7193 H 0 0 0 0 0 0 10.3801 2.4971 -6.4271 H 0 0 0 0 0 0 7.8071 2.8744 -2.9694 H 0 0 0 0 0 0 8.4486 0.5960 -2.2594 H 0 0 0 0 0 0 10.1702 4.8086 -6.2551 H 0 0 0 0 0 0 8.8073 4.0941 -7.1243 H 0 0 0 0 0 0 8.7577 6.0465 -8.6543 H 0 0 0 0 0 0 7.8499 8.3295 -9.0303 H 0 0 0 0 0 0 7.2521 8.8005 -4.7922 H 0 0 0 0 0 0 8.1582 6.5200 -4.4047 H 0 0 0 0 0 0 3.2742 0.8612 -1.7519 H 0 0 0 0 0 0 1.1031 2.0445 -2.1368 H 0 0 0 0 0 0 0.4346 2.6841 -4.4494 H 0 0 0 0 0 0 1.9229 2.1508 -6.3733 H 0 0 0 0 0 0 4.0909 0.9675 -5.9789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 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 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03976175 > 1.60637 > 0.000111143 > 1 $$$$ ZINC03976300 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 4.2360 6.5828 5.2027 C 0 0 0 0 0 0 3.0303 6.6633 4.2632 C 0 0 0 0 0 0 2.9172 5.4431 3.5536 O 0 0 0 0 0 0 1.9159 5.2847 2.6675 C 0 0 0 0 0 0 1.1017 6.1690 2.3969 O 0 0 0 0 0 0 1.8956 3.9355 2.0408 C 0 0 0 0 0 0 3.0106 3.2999 1.5946 C 0 0 0 0 0 0 2.9070 2.0387 1.0020 N 0 0 0 0 0 0 1.7734 1.4413 0.8085 C 0 0 0 0 0 0 0.5447 2.0011 1.1494 N 0 0 0 0 0 0 -0.5627 1.2764 0.8739 C 0 0 0 0 0 0 -1.6928 1.6943 1.1136 O 0 0 0 0 0 0 -0.2478 -0.0120 0.2571 C 0 0 0 0 0 0 -1.1032 -0.9907 -0.1170 C 0 0 0 0 0 0 -2.5759 -1.0345 -0.1425 C 0 0 0 0 0 0 -3.2193 -2.2022 0.3163 C 0 0 0 0 0 0 -4.6227 -2.3158 0.2789 C 0 0 0 0 0 0 -5.4144 -1.2568 -0.2275 C 0 0 0 0 0 0 -4.7695 -0.0898 -0.6793 C 0 0 0 0 0 0 -3.3659 0.0228 -0.6425 C 0 0 0 0 0 0 -6.7882 -1.2868 -0.3153 O 0 0 0 0 0 0 -7.4613 -2.4890 0.0635 C 0 0 0 0 0 0 -8.9754 -2.4159 -0.1727 C 0 0 0 0 0 0 -9.4278 -1.5150 -0.9145 O 0 0 0 0 0 0 1.4925 -0.1792 0.0990 S 0 0 0 0 0 0 0.5126 3.2886 1.8941 C 0 0 1 0 0 0 0.0043 3.9376 1.1909 H 0 0 0 0 0 0 -0.2674 3.2174 3.2318 C 0 0 0 0 0 0 -1.4157 4.0249 3.5093 C 0 0 0 0 0 0 -1.9355 4.9818 2.5973 C 0 0 0 0 0 0 -3.0753 5.7467 2.9092 C 0 0 0 0 0 0 -3.7262 5.5770 4.1414 C 0 0 0 0 0 0 -3.2290 4.6418 5.0634 C 0 0 0 0 0 0 -2.0862 3.8748 4.7546 C 0 0 0 0 0 0 -1.6237 2.9524 5.7072 C 0 0 0 0 0 0 -0.4909 2.1719 5.4419 C 0 0 0 0 0 0 0.1948 2.2951 4.2114 C 0 0 0 0 0 0 1.3197 1.5516 3.9145 O 0 0 0 0 0 0 1.7245 0.5297 4.8124 C 0 0 0 0 0 0 4.4257 3.8581 1.6459 C 0 0 0 0 0 0 5.1563 6.4119 4.6440 H 0 0 0 0 0 0 4.3511 7.5089 5.7656 H 0 0 0 0 0 0 4.1193 5.7678 5.9174 H 0 0 0 0 0 0 3.1516 7.4905 3.5624 H 0 0 0 0 0 0 2.1180 6.8454 4.8335 H 0 0 0 0 0 0 -0.6498 -1.8759 -0.5375 H 0 0 0 0 0 0 -2.6379 -3.0260 0.7019 H 0 0 0 0 0 0 -5.0731 -3.2266 0.6416 H 0 0 0 0 0 0 -5.3681 0.7231 -1.0635 H 0 0 0 0 0 0 -2.9061 0.9274 -1.0100 H 0 0 0 0 0 0 -7.0836 -3.3332 -0.5139 H 0 0 0 0 0 0 -7.2924 -2.6937 1.1212 H 0 0 0 0 0 0 -1.4930 5.1736 1.6362 H 0 0 0 0 0 0 -3.4531 6.4622 2.1937 H 0 0 0 0 0 0 -4.6062 6.1578 4.3759 H 0 0 0 0 0 0 -3.7355 4.5113 6.0082 H 0 0 0 0 0 0 -2.1385 2.8377 6.6494 H 0 0 0 0 0 0 -0.1719 1.4813 6.2060 H 0 0 0 0 0 0 2.0316 0.9430 5.7738 H 0 0 0 0 0 0 0.9319 -0.2039 4.9665 H 0 0 0 0 0 0 2.5817 0.0047 4.3912 H 0 0 0 0 0 0 4.8136 3.8149 2.6639 H 0 0 0 0 0 0 5.0989 3.2835 1.0086 H 0 0 0 0 0 0 4.4530 4.8932 1.3045 H 0 0 0 0 0 0 -9.6645 -3.2990 0.3863 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 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 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 65 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 37 2 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 40 62 1 0 0 0 40 63 1 0 0 0 40 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03976300 > 26_S_10_6_28_27 > 51.9899 > 6.42282e-05 > 1 > 26_S_10_6_28_27 $$$$ ZINC03976439 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 1.2599 -4.0504 -0.3026 C 0 0 0 0 0 0 2.3378 -3.4564 -1.1855 C 0 0 0 0 0 0 3.4788 -2.8661 -0.6084 C 0 0 0 0 0 0 4.4789 -2.3165 -1.4305 C 0 0 0 0 0 0 4.3472 -2.3437 -2.8341 C 0 0 0 0 0 0 3.2024 -2.9417 -3.4183 C 0 0 0 0 0 0 2.2036 -3.4923 -2.5877 C 0 0 0 0 0 0 3.0217 -2.9986 -4.9260 C 0 0 0 0 0 0 5.3224 -1.8100 -3.5944 N 0 0 0 0 0 0 6.3088 -2.7122 -4.1853 C 0 0 0 0 0 0 7.6570 -2.7794 -3.4623 C 0 0 0 0 0 0 7.9545 -3.7957 -2.8360 O 0 0 0 0 0 0 8.4701 -1.7180 -3.5749 N 0 0 0 0 0 0 9.7619 -1.7003 -3.1482 N 0 0 0 0 0 0 10.4697 -0.6313 -3.2801 C 0 0 0 0 0 0 9.9716 0.6727 -3.7451 C 0 0 0 0 0 0 10.5504 1.2854 -4.8746 C 0 0 0 0 0 0 10.0747 2.5307 -5.3324 C 0 0 0 0 0 0 9.0147 3.1864 -4.6571 C 0 0 0 0 0 0 8.4583 2.5774 -3.5156 C 0 0 0 0 0 0 8.9338 1.3343 -3.0581 C 0 0 0 0 0 0 8.4796 4.3970 -5.0377 O 0 0 0 0 0 0 8.9835 5.0214 -6.2113 C 0 0 0 0 0 0 8.2765 6.3321 -6.5098 C 0 0 0 0 0 0 8.2381 6.8264 -7.8295 C 0 0 0 0 0 0 7.5961 8.0489 -8.1118 C 0 0 0 0 0 0 6.9871 8.8001 -7.0792 C 0 0 0 0 0 0 7.0381 8.3017 -5.7564 C 0 0 0 0 0 0 7.6799 7.0796 -5.4730 C 0 0 0 0 0 0 6.3126 10.0809 -7.3765 N 0 3 0 0 0 0 5.8007 10.6962 -6.4466 O 0 0 0 0 0 0 6.2956 10.4695 -8.5403 O 0 5 0 0 0 0 5.6117 -0.1056 -3.7276 S 0 0 0 0 0 0 6.5423 0.0532 -4.8571 O 0 0 0 0 0 0 5.9824 0.3412 -2.3778 O 0 0 0 0 0 0 4.0093 0.5665 -4.1625 C 0 0 0 0 0 0 3.0498 0.7827 -3.1543 C 0 0 0 0 0 0 1.7811 1.2918 -3.4970 C 0 0 0 0 0 0 1.4806 1.5845 -4.8432 C 0 0 0 0 0 0 2.4453 1.3689 -5.8489 C 0 0 0 0 0 0 3.7142 0.8575 -5.5090 C 0 0 0 0 0 0 0.4942 -3.3043 -0.0896 H 0 0 0 0 0 0 0.7849 -4.9029 -0.7889 H 0 0 0 0 0 0 1.6771 -4.3949 0.6442 H 0 0 0 0 0 0 3.5977 -2.8355 0.4650 H 0 0 0 0 0 0 5.3553 -1.8734 -0.9780 H 0 0 0 0 0 0 1.3282 -3.9476 -3.0278 H 0 0 0 0 0 0 1.9931 -3.2415 -5.1923 H 0 0 0 0 0 0 3.2638 -2.0412 -5.3856 H 0 0 0 0 0 0 3.6718 -3.7609 -5.3545 H 0 0 0 0 0 0 5.9083 -3.7263 -4.2200 H 0 0 0 0 0 0 6.4816 -2.4367 -5.2253 H 0 0 0 0 0 0 8.1387 -0.8873 -4.0553 H 0 0 0 0 0 0 11.5295 -0.6919 -3.0307 H 0 0 0 0 0 0 11.3543 0.7947 -5.4043 H 0 0 0 0 0 0 10.5393 2.9587 -6.2070 H 0 0 0 0 0 0 7.6511 3.0635 -2.9872 H 0 0 0 0 0 0 8.4913 0.8845 -2.1799 H 0 0 0 0 0 0 10.0479 5.2319 -6.0968 H 0 0 0 0 0 0 8.8588 4.3541 -7.0659 H 0 0 0 0 0 0 8.6995 6.2679 -8.6314 H 0 0 0 0 0 0 7.5718 8.4124 -9.1292 H 0 0 0 0 0 0 6.5824 8.8592 -4.9506 H 0 0 0 0 0 0 7.7107 6.7152 -4.4556 H 0 0 0 0 0 0 3.2931 0.5470 -2.1278 H 0 0 0 0 0 0 1.0402 1.4558 -2.7275 H 0 0 0 0 0 0 0.5074 1.9763 -5.1045 H 0 0 0 0 0 0 2.2122 1.5962 -6.8794 H 0 0 0 0 0 0 4.4615 0.6873 -6.2704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 46 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 47 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 15 16 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 55 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 59 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 61 1 0 0 0 26 27 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03976439 > 9.36484 > 0.000102628 > 1 $$$$ ZINC03976496 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.7348 -5.6388 9.1487 C 0 0 0 0 0 0 3.2568 -4.6575 8.2658 O 0 0 0 0 0 0 2.3637 -3.9302 7.5080 C 0 0 0 0 0 0 0.9577 -4.0077 7.6449 C 0 0 0 0 0 0 0.1236 -3.2239 6.8280 C 0 0 0 0 0 0 0.6681 -2.3605 5.8576 C 0 0 0 0 0 0 2.0740 -2.2633 5.7150 C 0 0 0 0 0 0 2.9051 -3.0529 6.5482 C 0 0 0 0 0 0 2.5753 -1.3712 4.7898 O 0 0 0 0 0 0 3.8994 -1.5735 4.3224 C 0 0 0 0 0 0 -0.2617 -1.5896 5.0135 C 0 0 0 0 0 0 -0.2835 -1.4640 3.6634 C 0 0 0 0 0 0 -1.2273 -0.5193 3.0918 C 0 0 0 0 0 0 -2.4352 -0.4817 3.3233 O 0 0 0 0 0 0 -0.6202 0.2972 2.2317 N 0 0 0 0 0 0 -1.1332 0.6309 0.9144 C 0 0 1 0 0 0 -2.1582 0.2914 0.7602 H 0 0 0 0 0 0 -0.9688 2.1436 0.6463 C 0 0 0 0 0 0 -1.7202 3.1069 1.5617 C 0 0 0 0 0 0 -1.1806 4.3872 1.8098 C 0 0 0 0 0 0 -1.8578 5.2980 2.6444 C 0 0 0 0 0 0 -3.0819 4.9340 3.2372 C 0 0 0 0 0 0 -3.6273 3.6592 2.9924 C 0 0 0 0 0 0 -2.9515 2.7507 2.1552 C 0 0 0 0 0 0 -0.1968 -0.1327 -0.0424 C 0 0 0 0 0 0 0.8194 -0.6794 0.4655 O 0 0 0 0 0 0 0.5154 -2.1563 2.7312 N 0 0 0 0 0 0 0.8267 -3.4628 2.7268 C 0 0 0 0 0 0 0.4870 -4.2620 3.6002 O 0 0 0 0 0 0 1.6300 -3.9218 1.5402 C 0 0 0 0 0 0 2.6918 -3.1133 1.0674 C 0 0 0 0 0 0 3.4831 -3.5181 -0.0237 C 0 0 0 0 0 0 3.2299 -4.7488 -0.6535 C 0 0 0 0 0 0 2.1801 -5.5639 -0.1925 C 0 0 0 0 0 0 1.3776 -5.1619 0.8948 C 0 0 0 0 0 0 -0.1296 -6.4050 1.4332 Br 0 0 0 0 0 0 3.5592 -6.1666 9.6277 H 0 0 0 0 0 0 2.1320 -5.1848 9.9362 H 0 0 0 0 0 0 2.1359 -6.3779 8.6144 H 0 0 0 0 0 0 0.4905 -4.6634 8.3622 H 0 0 0 0 0 0 -0.9487 -3.3047 6.9262 H 0 0 0 0 0 0 3.9788 -2.9974 6.4725 H 0 0 0 0 0 0 4.0747 -0.9314 3.4593 H 0 0 0 0 0 0 4.6342 -1.3110 5.0837 H 0 0 0 0 0 0 4.0581 -2.6050 4.0037 H 0 0 0 0 0 0 -0.9836 -1.0125 5.5747 H 0 0 0 0 0 0 0.3664 0.0936 2.1062 H 0 0 0 0 0 0 -1.2928 2.3498 -0.3749 H 0 0 0 0 0 0 0.0924 2.3963 0.6729 H 0 0 0 0 0 0 -0.2413 4.6719 1.3588 H 0 0 0 0 0 0 -1.4349 6.2737 2.8306 H 0 0 0 0 0 0 -3.6004 5.6282 3.8813 H 0 0 0 0 0 0 -4.5619 3.3692 3.4490 H 0 0 0 0 0 0 -3.3788 1.7726 1.9865 H 0 0 0 0 0 0 0.6886 -1.6656 1.8408 H 0 0 0 0 0 0 2.8875 -2.1540 1.5253 H 0 0 0 0 0 0 4.2695 -2.8714 -0.3847 H 0 0 0 0 0 0 3.8268 -5.0579 -1.4983 H 0 0 0 0 0 0 1.9720 -6.5025 -0.6828 H 0 0 0 0 0 0 -0.4907 -0.1476 -1.2521 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 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 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M CHG 1 60 -1 M END > ZINC03976496 > 16_S_15_25_18_17 > -28.7174 > 0.000150815 > 1 > 16_S_15_25_18_17 $$$$ ZINC03976499 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.7149 5.3574 -1.0581 C 0 0 0 0 0 0 0.4616 5.7926 -0.5531 O 0 0 0 0 0 0 -0.1376 5.0332 0.4292 C 0 0 0 0 0 0 0.3501 3.7820 0.8746 C 0 0 0 0 0 0 -0.3310 3.0758 1.8821 C 0 0 0 0 0 0 -1.4977 3.6021 2.4700 C 0 0 0 0 0 0 -2.0050 4.8485 2.0279 C 0 0 0 0 0 0 -1.3142 5.5483 1.0073 C 0 0 0 0 0 0 -3.1771 5.3115 2.5889 O 0 0 0 0 0 0 -3.4441 6.7027 2.5125 C 0 0 0 0 0 0 -2.1467 2.8266 3.5415 C 0 0 0 0 0 0 -2.5461 3.2387 4.7702 C 0 0 0 0 0 0 -3.2989 2.2975 5.5815 C 0 0 0 0 0 0 -2.9612 1.1436 5.8400 O 0 0 0 0 0 0 -4.4114 2.8607 6.0506 N 0 0 0 0 0 0 -4.8686 2.7658 7.4260 C 0 0 2 0 0 0 -4.3143 2.0259 8.0058 H 0 0 0 0 0 0 -6.3869 2.5027 7.4613 C 0 0 0 0 0 0 -6.8091 1.1225 6.9822 C 0 0 0 0 0 0 -7.1433 0.9115 5.6284 C 0 0 0 0 0 0 -7.5330 -0.3678 5.1861 C 0 0 0 0 0 0 -7.5902 -1.4410 6.0967 C 0 0 0 0 0 0 -7.2537 -1.2342 7.4489 C 0 0 0 0 0 0 -6.8630 0.0451 7.8904 C 0 0 0 0 0 0 -4.6087 4.1762 7.9894 C 0 0 0 0 0 0 -4.2721 5.0681 7.1641 O 0 0 0 0 0 0 -2.3118 4.4956 5.3639 N 0 0 0 0 0 0 -1.1713 5.2051 5.3616 C 0 0 0 0 0 0 -0.1439 4.8690 4.7715 O 0 0 0 0 0 0 -1.2106 6.4761 6.1661 C 0 0 0 0 0 0 -2.3590 7.3018 6.1021 C 0 0 0 0 0 0 -2.4255 8.5107 6.8194 C 0 0 0 0 0 0 -1.3345 8.9191 7.6057 C 0 0 0 0 0 0 -0.1856 8.1103 7.6761 C 0 0 0 0 0 0 -0.1142 6.8938 6.9670 C 0 0 0 0 0 0 1.5778 5.8003 7.1873 Br 0 0 0 0 0 0 2.4567 5.2698 -0.2629 H 0 0 0 0 0 0 1.6245 4.4018 -1.5762 H 0 0 0 0 0 0 2.0864 6.0878 -1.7765 H 0 0 0 0 0 0 1.2467 3.3425 0.4677 H 0 0 0 0 0 0 0.0599 2.1311 2.2296 H 0 0 0 0 0 0 -1.6773 6.4948 0.6413 H 0 0 0 0 0 0 -4.2772 6.9427 3.1729 H 0 0 0 0 0 0 -3.7280 6.9982 1.5023 H 0 0 0 0 0 0 -2.5857 7.2934 2.8366 H 0 0 0 0 0 0 -2.3717 1.8056 3.2658 H 0 0 0 0 0 0 -4.5046 3.8398 5.7972 H 0 0 0 0 0 0 -6.7423 2.6256 8.4860 H 0 0 0 0 0 0 -6.9127 3.2626 6.8814 H 0 0 0 0 0 0 -7.0847 1.7314 4.9273 H 0 0 0 0 0 0 -7.7785 -0.5243 4.1465 H 0 0 0 0 0 0 -7.8823 -2.4231 5.7566 H 0 0 0 0 0 0 -7.2864 -2.0563 8.1480 H 0 0 0 0 0 0 -6.5947 0.2007 8.9256 H 0 0 0 0 0 0 -3.0087 4.7966 6.0618 H 0 0 0 0 0 0 -3.2160 6.9937 5.5201 H 0 0 0 0 0 0 -3.3234 9.1100 6.7777 H 0 0 0 0 0 0 -1.3858 9.8399 8.1670 H 0 0 0 0 0 0 0.6485 8.4121 8.2908 H 0 0 0 0 0 0 -4.7622 4.3508 9.2125 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 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 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M CHG 1 60 -1 M END > ZINC03976499 > 16_R_15_25_18_17 > -28.8981 > 9.75613e-05 > 1 > 16_R_15_25_18_17 $$$$ ZINC03976510 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -6.2391 11.2055 10.7094 C 0 0 0 0 0 0 -5.6199 10.8270 9.3805 C 0 0 0 0 0 0 -6.4036 10.8101 8.2160 C 0 0 0 0 0 0 -5.8335 10.4905 6.9661 C 0 0 0 0 0 0 -4.4452 10.1729 6.8728 C 0 0 0 0 0 0 -3.6515 10.2009 8.0616 C 0 0 0 0 0 0 -4.2509 10.5265 9.2976 C 0 0 0 0 0 0 -2.1587 9.9165 8.0866 C 0 0 0 0 0 0 -3.7475 9.6900 5.2447 S 0 0 0 0 0 0 -4.7257 8.8503 4.5316 O 0 0 0 0 0 0 -2.3874 9.1444 5.3911 O 0 0 0 0 0 0 -3.6092 11.1448 4.3601 N 0 0 2 0 0 0 -2.6387 12.1328 4.8094 C 0 0 1 0 0 0 -1.9081 11.6816 5.4765 H 0 0 0 0 0 0 -1.9177 12.8086 3.6267 C 0 0 0 0 0 0 -1.1506 11.8177 2.7674 C 0 0 0 0 0 0 -1.6992 11.3685 1.5514 C 0 0 0 0 0 0 -1.0505 10.3601 0.8169 C 0 0 0 0 0 0 0.1480 9.7805 1.2894 C 0 0 0 0 0 0 0.7273 10.2894 2.4723 C 0 0 0 0 0 0 0.0822 11.3001 3.2099 C 0 0 0 0 0 0 0.7107 8.5878 0.6385 C 0 0 0 0 0 0 2.0917 8.4281 0.4023 C 0 0 0 0 0 0 2.5904 7.2161 -0.1155 C 0 0 0 0 0 0 1.7172 6.1388 -0.3659 C 0 0 0 0 0 0 0.3347 6.2790 -0.1259 C 0 0 0 0 0 0 -0.1560 7.5239 0.3238 C 0 0 0 0 0 0 -0.5925 5.0831 -0.3181 C 0 0 0 0 0 0 -1.8945 5.1454 0.3459 N 0 0 0 0 0 0 -2.1632 5.4541 1.6330 C 0 0 0 0 0 0 -1.1753 5.5233 2.6436 C 0 0 0 0 0 0 -1.5287 5.9595 3.9372 C 0 0 0 0 0 0 -2.8691 6.2821 4.2068 C 0 0 0 0 0 0 -3.8208 6.1909 3.1781 C 0 0 0 0 0 0 -3.4375 13.1758 5.5762 C 0 0 0 0 0 0 -4.6821 13.0908 5.4332 O 0 0 0 0 0 0 -6.7557 10.5357 5.7566 C 0 0 0 0 0 0 -7.2890 10.9145 10.7477 H 0 0 0 0 0 0 -5.7216 10.7178 11.5356 H 0 0 0 0 0 0 -6.1763 12.2847 10.8528 H 0 0 0 0 0 0 -7.4502 11.0701 8.2780 H 0 0 0 0 0 0 -3.6505 10.5671 10.1946 H 0 0 0 0 0 0 -1.6288 10.5567 7.3835 H 0 0 0 0 0 0 -1.7314 10.1141 9.0696 H 0 0 0 0 0 0 -1.9584 8.8728 7.8477 H 0 0 0 0 0 0 -4.4463 11.7234 4.5872 H 0 0 0 0 0 0 -1.2234 13.5596 4.0074 H 0 0 0 0 0 0 -2.6371 13.3532 3.0132 H 0 0 0 0 0 0 -2.6463 11.7624 1.2113 H 0 0 0 0 0 0 -1.5104 9.9983 -0.0899 H 0 0 0 0 0 0 1.6399 9.8610 2.8587 H 0 0 0 0 0 0 0.5057 11.6432 4.1431 H 0 0 0 0 0 0 2.7723 9.2366 0.6303 H 0 0 0 0 0 0 3.6509 7.1077 -0.2946 H 0 0 0 0 0 0 2.1220 5.2049 -0.7301 H 0 0 0 0 0 0 -1.2091 7.6704 0.5118 H 0 0 0 0 0 0 -0.0782 4.1832 0.0221 H 0 0 0 0 0 0 -0.7579 4.9559 -1.3887 H 0 0 0 0 0 0 -2.6719 5.1670 -0.2948 H 0 0 0 0 0 0 -0.1370 5.3085 2.4360 H 0 0 0 0 0 0 -0.7813 6.0748 4.7094 H 0 0 0 0 0 0 -3.1580 6.6634 5.1792 H 0 0 0 0 0 0 -4.8570 6.4857 3.3081 H 0 0 0 0 0 0 -7.0438 9.5301 5.4530 H 0 0 0 0 0 0 -7.6652 11.0936 5.9786 H 0 0 0 0 0 0 -6.2862 11.0388 4.9125 H 0 0 0 0 0 0 -3.4405 5.7724 1.9468 N 0 3 0 0 0 0 -4.1745 5.7649 1.2372 H 0 0 0 0 0 0 -2.8130 13.9929 6.2761 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 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 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 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 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 47 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 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 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 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 67 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 67 2 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 67 68 1 0 0 0 M CHG 2 67 1 69 -1 M END > ZINC03976510 > 13_S_12_35_15_14 > -51.1199 > 0.000106442 > 1 > 12_S_9_13_46 > 13_S_12_35_15_14 $$$$ ZINC03976520 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -3.3484 0.8732 -6.5658 C 0 0 0 0 0 0 -2.5914 0.8320 -5.2548 C 0 0 0 0 0 0 -1.5636 -0.1133 -5.0629 C 0 0 0 0 0 0 -0.8514 -0.1447 -3.8492 C 0 0 0 0 0 0 -1.1556 0.7728 -2.8224 C 0 0 0 0 0 0 -2.1859 1.7169 -3.0144 C 0 0 0 0 0 0 -2.9010 1.7466 -4.2275 C 0 0 0 0 0 0 -0.3728 0.7424 -1.5218 C 0 0 0 0 0 0 1.0836 0.8133 -1.7160 N 0 0 1 0 0 0 1.5845 2.0268 -2.3995 C 0 0 0 0 0 0 2.2537 1.7835 -3.7536 C 0 0 0 0 0 0 2.0859 2.5901 -4.6665 O 0 0 0 0 0 0 3.0143 0.6862 -3.8613 N 0 0 0 0 0 0 3.6631 0.2949 -4.9877 N 0 0 0 0 0 0 4.2977 -0.8286 -5.0000 C 0 0 0 0 0 0 4.2855 -1.8569 -3.9359 C 0 0 0 0 0 0 3.0625 -2.2825 -3.3670 C 0 0 0 0 0 0 3.0426 -3.2562 -2.3533 C 0 0 0 0 0 0 4.2477 -3.8269 -1.9112 C 0 0 0 0 0 0 5.4690 -3.4296 -2.4869 C 0 0 0 0 0 0 5.5033 -2.4437 -3.5069 C 0 0 0 0 0 0 6.6719 -2.0160 -4.1061 O 0 0 0 0 0 0 7.9154 -2.4971 -3.6128 C 0 0 0 0 0 0 9.0946 -1.8615 -4.3271 C 0 0 0 0 0 0 10.3275 -2.5444 -4.3965 C 0 0 0 0 0 0 11.4311 -1.9529 -5.0426 C 0 0 0 0 0 0 11.3084 -0.6729 -5.6171 C 0 0 0 0 0 0 10.0826 0.0164 -5.5430 C 0 0 0 0 0 0 8.9794 -0.5749 -4.8968 C 0 0 0 0 0 0 2.1074 0.0407 -0.5664 S 0 0 0 0 0 0 1.4881 -1.2487 -0.2293 O 0 0 0 0 0 0 3.4715 0.0975 -1.1104 O 0 0 0 0 0 0 1.9999 1.1222 0.8585 C 0 0 0 0 0 0 2.9684 2.1265 1.0511 C 0 0 0 0 0 0 2.8709 2.9841 2.1649 C 0 0 0 0 0 0 1.8107 2.8317 3.0841 C 0 0 0 0 0 0 0.8470 1.8192 2.8877 C 0 0 0 0 0 0 0.9424 0.9609 1.7743 C 0 0 0 0 0 0 1.7074 3.7551 4.2808 C 0 0 0 0 0 0 -4.3538 1.2707 -6.4254 H 0 0 0 0 0 0 -2.8238 1.5078 -7.2805 H 0 0 0 0 0 0 -3.4378 -0.1255 -6.9939 H 0 0 0 0 0 0 -1.3109 -0.8122 -5.8473 H 0 0 0 0 0 0 -0.0595 -0.8662 -3.7112 H 0 0 0 0 0 0 -2.4298 2.4278 -2.2388 H 0 0 0 0 0 0 -3.6828 2.4788 -4.3689 H 0 0 0 0 0 0 -0.6320 -0.1881 -1.0152 H 0 0 0 0 0 0 -0.6892 1.5502 -0.8607 H 0 0 0 0 0 0 2.3049 2.5378 -1.7620 H 0 0 0 0 0 0 0.7703 2.7358 -2.5547 H 0 0 0 0 0 0 3.1503 0.1080 -3.0378 H 0 0 0 0 0 0 4.9135 -1.0454 -5.8735 H 0 0 0 0 0 0 2.1290 -1.8569 -3.7051 H 0 0 0 0 0 0 2.1033 -3.5559 -1.9099 H 0 0 0 0 0 0 4.2348 -4.5719 -1.1288 H 0 0 0 0 0 0 6.3691 -3.8988 -2.1221 H 0 0 0 0 0 0 7.9690 -3.5790 -3.7439 H 0 0 0 0 0 0 8.0099 -2.2771 -2.5482 H 0 0 0 0 0 0 10.4296 -3.5253 -3.9558 H 0 0 0 0 0 0 12.3722 -2.4808 -5.0971 H 0 0 0 0 0 0 12.1541 -0.2189 -6.1132 H 0 0 0 0 0 0 9.9865 0.9994 -5.9809 H 0 0 0 0 0 0 8.0425 -0.0386 -4.8409 H 0 0 0 0 0 0 3.7804 2.2326 0.3460 H 0 0 0 0 0 0 3.6140 3.7555 2.3109 H 0 0 0 0 0 0 0.0350 1.6948 3.5903 H 0 0 0 0 0 0 0.2147 0.1776 1.6189 H 0 0 0 0 0 0 1.1215 4.6386 4.0262 H 0 0 0 0 0 0 1.2254 3.2540 5.1209 H 0 0 0 0 0 0 2.6951 4.0811 4.6084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03976520 > 2.08349 > 6.58469e-05 > 1 > 9_S_30_10_8 $$$$ ZINC03976544 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.2061 -2.7475 4.8781 C 0 0 0 0 0 0 -4.6933 -2.8890 4.9093 C 0 0 0 0 0 0 -4.1041 -3.5542 6.0045 C 0 0 0 0 0 0 -2.7066 -3.6769 6.0978 C 0 0 0 0 0 0 -1.8849 -3.1293 5.0972 C 0 0 0 0 0 0 -2.4561 -2.4662 3.9919 C 0 0 0 0 0 0 -3.8650 -2.3609 3.8829 C 0 0 0 0 0 0 -4.4014 -1.6589 2.7750 N 0 0 0 0 0 0 -5.1637 -2.1637 1.7934 C 0 0 0 0 0 0 -5.6312 -3.3007 1.7964 O 0 0 0 0 0 0 -5.4633 -1.2244 0.6236 C 0 0 0 0 0 0 -4.6348 -0.0642 0.7134 O 0 0 0 0 0 0 -4.7663 0.9045 -0.2568 C 0 0 0 0 0 0 -5.6673 0.8243 -1.3472 C 0 0 0 0 0 0 -5.7283 1.8630 -2.2952 C 0 0 0 0 0 0 -4.8991 2.9919 -2.1630 C 0 0 0 0 0 0 -4.0083 3.0962 -1.0709 C 0 0 0 0 0 0 -3.9420 2.0415 -0.1363 C 0 0 0 0 0 0 -3.1184 4.2609 -0.8944 C 0 0 0 0 0 0 -3.4501 5.5025 -1.0057 N 0 0 0 0 0 0 -4.7504 5.8394 -1.2084 N 0 0 0 0 0 0 -5.2119 7.0835 -1.3801 C 0 0 0 0 0 0 -4.5350 8.1156 -1.3566 O 0 0 0 0 0 0 -6.7375 7.1489 -1.6205 C 0 0 0 0 0 0 -7.3968 6.1141 -1.7420 O 0 0 0 0 0 0 -7.2131 8.3985 -1.6944 N 0 0 0 0 0 0 -8.5988 8.8567 -1.7551 C 0 0 0 0 0 0 -9.6141 8.0116 -0.9984 C 0 0 0 0 0 0 -10.6699 7.3759 -1.6858 C 0 0 0 0 0 0 -11.6097 6.6007 -0.9787 C 0 0 0 0 0 0 -11.4990 6.4587 0.4181 C 0 0 0 0 0 0 -10.4467 7.0909 1.1080 C 0 0 0 0 0 0 -9.5067 7.8659 0.4013 C 0 0 0 0 0 0 -1.5438 -1.8898 2.9221 C 0 0 0 0 0 0 -6.6422 -3.5131 4.2362 H 0 0 0 0 0 0 -6.6328 -2.8610 5.8745 H 0 0 0 0 0 0 -6.5035 -1.7685 4.5031 H 0 0 0 0 0 0 -4.7244 -3.9704 6.7849 H 0 0 0 0 0 0 -2.2646 -4.1875 6.9411 H 0 0 0 0 0 0 -0.8124 -3.2254 5.1833 H 0 0 0 0 0 0 -4.0164 -0.7486 2.5728 H 0 0 0 0 0 0 -5.2763 -1.7602 -0.3083 H 0 0 0 0 0 0 -6.5187 -0.9512 0.6625 H 0 0 0 0 0 0 -6.3206 -0.0242 -1.4850 H 0 0 0 0 0 0 -6.4121 1.7923 -3.1292 H 0 0 0 0 0 0 -4.9455 3.7712 -2.9112 H 0 0 0 0 0 0 -3.2567 2.1053 0.6967 H 0 0 0 0 0 0 -2.0824 4.0446 -0.6311 H 0 0 0 0 0 0 -5.4318 5.0907 -1.2410 H 0 0 0 0 0 0 -6.4858 9.0966 -1.5996 H 0 0 0 0 0 0 -8.6434 9.8742 -1.3657 H 0 0 0 0 0 0 -8.8873 8.9194 -2.8051 H 0 0 0 0 0 0 -10.7585 7.4716 -2.7581 H 0 0 0 0 0 0 -12.4134 6.1110 -1.5090 H 0 0 0 0 0 0 -12.2185 5.8616 0.9592 H 0 0 0 0 0 0 -10.3587 6.9789 2.1788 H 0 0 0 0 0 0 -8.6986 8.3452 0.9344 H 0 0 0 0 0 0 -1.6564 -0.8071 2.8667 H 0 0 0 0 0 0 -0.4964 -2.1091 3.1304 H 0 0 0 0 0 0 -1.7861 -2.3158 1.9479 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 34 1 0 0 0 7 8 1 0 0 0 8 9 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 11 43 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 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 17 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03976544 > 14.0627 > 6.9097e-05 > 1 $$$$ ZINC03976649 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0429 7.9390 -0.9748 C 0 0 0 0 0 0 -1.6739 7.4013 -0.6284 C 0 0 0 0 0 0 -0.5626 8.2436 -0.4823 C 0 0 0 0 0 0 0.6447 7.6037 -0.1666 C 0 0 0 0 0 0 0.7291 6.2785 -0.0091 N 0 0 0 0 0 0 -0.3731 5.5682 -0.2396 C 0 0 0 0 0 0 -1.5888 6.0790 -0.4541 N 0 0 0 0 0 0 -0.2321 4.2493 -0.0166 O 0 0 0 0 0 0 -1.2347 3.3577 -0.5124 C 0 0 1 0 0 0 -2.2364 3.7535 -0.3524 H 0 0 0 0 0 0 -1.1462 3.2207 -2.0569 C 0 0 0 0 0 0 -0.3064 3.9059 -2.6821 O 0 0 0 0 0 0 -1.1740 1.9982 0.2799 C 0 0 0 0 0 0 0.1944 1.3068 0.0125 C 0 0 0 0 0 0 0.3158 0.1712 -0.8300 C 0 0 0 0 0 0 1.5676 -0.4332 -1.0575 C 0 0 0 0 0 0 2.7253 0.0887 -0.4531 C 0 0 0 0 0 0 2.6287 1.2227 0.3726 C 0 0 0 0 0 0 1.3763 1.8252 0.5975 C 0 0 0 0 0 0 -1.3465 2.2136 1.8160 C 0 0 0 0 0 0 -0.8721 1.2438 2.7365 C 0 0 0 0 0 0 -1.0210 1.4149 4.1260 C 0 0 0 0 0 0 -1.6557 2.5639 4.6288 C 0 0 0 0 0 0 -2.1466 3.5329 3.7363 C 0 0 0 0 0 0 -1.9993 3.3568 2.3466 C 0 0 0 0 0 0 -2.2684 1.1804 -0.2735 N 0 0 0 0 0 0 -3.0963 0.2506 0.2201 C 0 0 0 0 0 0 -3.0259 -0.2297 1.3503 O 0 0 0 0 0 0 -4.1160 -0.2953 -0.7392 C 0 0 0 0 0 0 -4.5514 -1.6289 -0.6190 C 0 0 0 0 0 0 -5.5383 -2.1130 -1.4976 C 0 0 0 0 0 0 -6.0646 -1.2328 -2.4568 C 0 0 0 0 0 0 -5.6776 0.0491 -2.5726 N 0 0 0 0 0 0 -4.7116 0.5041 -1.7409 C 0 0 0 0 0 0 1.9293 8.3773 0.0200 C 0 0 0 0 0 0 -3.4896 7.3354 -1.7657 H 0 0 0 0 0 0 -3.6927 7.8974 -0.1014 H 0 0 0 0 0 0 -2.9858 8.9697 -1.3224 H 0 0 0 0 0 0 -0.6299 9.3110 -0.6195 H 0 0 0 0 0 0 -0.5447 -0.2395 -1.3359 H 0 0 0 0 0 0 1.6362 -1.2886 -1.7125 H 0 0 0 0 0 0 3.6859 -0.3676 -0.6378 H 0 0 0 0 0 0 3.5139 1.6434 0.8252 H 0 0 0 0 0 0 1.3208 2.7039 1.2241 H 0 0 0 0 0 0 -0.4029 0.3428 2.3687 H 0 0 0 0 0 0 -0.6537 0.6565 4.8008 H 0 0 0 0 0 0 -1.7727 2.6972 5.6936 H 0 0 0 0 0 0 -2.6404 4.4160 4.1133 H 0 0 0 0 0 0 -2.3942 4.1283 1.7046 H 0 0 0 0 0 0 -2.3801 1.4420 -1.2630 H 0 0 0 0 0 0 -4.1340 -2.2766 0.1386 H 0 0 0 0 0 0 -5.8859 -3.1323 -1.4342 H 0 0 0 0 0 0 -6.8278 -1.5662 -3.1442 H 0 0 0 0 0 0 -4.4373 1.5416 -1.8653 H 0 0 0 0 0 0 2.6380 8.1080 -0.7631 H 0 0 0 0 0 0 1.7555 9.4516 -0.0231 H 0 0 0 0 0 0 2.3750 8.1359 0.9848 H 0 0 0 0 0 0 -1.9644 2.4373 -2.6014 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 58 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 27 1 0 0 0 26 50 1 0 0 0 27 28 2 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 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03976649 > 9_R_8_11_13_10 > -144.062 > 6.25226e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC03976650 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -0.6121 0.6874 -0.6030 C 0 0 0 0 0 0 -1.0350 1.3677 0.7043 C 0 0 0 0 0 0 -2.4529 1.0016 1.0904 C 0 0 0 0 0 0 -3.4087 1.7804 0.6021 N 0 0 0 0 0 0 -4.6160 1.3394 0.9289 C 0 0 0 0 0 0 -4.9225 0.3109 1.6962 N 0 0 0 0 0 0 -3.8553 -0.4234 2.0114 C 0 0 0 0 0 0 -2.5845 -0.0869 1.8246 N 0 0 0 0 0 0 -4.0117 -1.5041 2.7968 O 0 0 0 0 0 0 -5.2668 -2.1901 2.7800 C 0 0 1 0 0 0 -6.1030 -1.4931 2.8143 H 0 0 0 0 0 0 -5.4660 -2.9378 1.4328 C 0 0 0 0 0 0 -4.6368 -2.7583 0.5127 O 0 0 0 0 0 0 -5.3915 -3.0831 4.0706 C 0 0 0 0 0 0 -4.3068 -4.1984 4.0292 C 0 0 0 0 0 0 -4.6271 -5.5544 3.7586 C 0 0 0 0 0 0 -3.6251 -6.5437 3.7242 C 0 0 0 0 0 0 -2.2814 -6.1981 3.9537 C 0 0 0 0 0 0 -1.9413 -4.8580 4.2100 C 0 0 0 0 0 0 -2.9446 -3.8709 4.2431 C 0 0 0 0 0 0 -5.2090 -2.2429 5.3722 C 0 0 0 0 0 0 -5.4536 -0.8452 5.4066 C 0 0 0 0 0 0 -5.2859 -0.1054 6.5934 C 0 0 0 0 0 0 -4.8831 -0.7481 7.7771 C 0 0 0 0 0 0 -4.6547 -2.1352 7.7717 C 0 0 0 0 0 0 -4.8199 -2.8714 6.5831 C 0 0 0 0 0 0 -6.7323 -3.6890 4.0017 N 0 0 0 0 0 0 -7.6989 -3.9581 4.8888 C 0 0 0 0 0 0 -7.6099 -3.8105 6.1071 O 0 0 0 0 0 0 -8.9436 -4.5715 4.3044 C 0 0 0 0 0 0 -9.3483 -4.2990 2.9771 C 0 0 0 0 0 0 -10.5190 -4.8773 2.4495 C 0 0 0 0 0 0 -11.3215 -5.7319 3.2449 C 0 0 0 0 0 0 -10.9272 -5.9854 4.5731 C 0 0 0 0 0 0 -9.7530 -5.4116 5.0996 C 0 0 0 0 0 0 -12.4793 -6.3385 2.8073 O 0 0 0 0 0 0 -12.8510 -6.1531 1.4496 C 0 0 0 0 0 0 -5.7824 2.1943 0.4804 C 0 0 0 0 0 0 -6.1227 3.2809 1.5075 C 0 0 0 0 0 0 -0.6737 -0.3974 -0.5050 H 0 0 0 0 0 0 0.4097 0.9488 -0.8732 H 0 0 0 0 0 0 -1.2707 0.9822 -1.4203 H 0 0 0 0 0 0 -0.3598 1.0790 1.5104 H 0 0 0 0 0 0 -0.9572 2.4506 0.6068 H 0 0 0 0 0 0 -5.6424 -5.8554 3.5486 H 0 0 0 0 0 0 -3.8921 -7.5664 3.5042 H 0 0 0 0 0 0 -1.5128 -6.9551 3.9157 H 0 0 0 0 0 0 -0.9107 -4.5793 4.3695 H 0 0 0 0 0 0 -2.6643 -2.8445 4.4314 H 0 0 0 0 0 0 -5.7691 -0.3075 4.5264 H 0 0 0 0 0 0 -5.4719 0.9582 6.5911 H 0 0 0 0 0 0 -4.7600 -0.1817 8.6878 H 0 0 0 0 0 0 -4.3619 -2.6418 8.6789 H 0 0 0 0 0 0 -4.6635 -3.9401 6.6051 H 0 0 0 0 0 0 -6.9472 -3.8940 3.0189 H 0 0 0 0 0 0 -8.7633 -3.6479 2.3420 H 0 0 0 0 0 0 -10.7712 -4.6447 1.4266 H 0 0 0 0 0 0 -11.5308 -6.6300 5.1939 H 0 0 0 0 0 0 -9.4668 -5.6182 6.1210 H 0 0 0 0 0 0 -13.0587 -5.1043 1.2337 H 0 0 0 0 0 0 -12.0773 -6.5157 0.7712 H 0 0 0 0 0 0 -13.7601 -6.7180 1.2448 H 0 0 0 0 0 0 -5.5441 2.6461 -0.4827 H 0 0 0 0 0 0 -6.6475 1.5514 0.3122 H 0 0 0 0 0 0 -6.3842 2.8311 2.4658 H 0 0 0 0 0 0 -5.2683 3.9384 1.6685 H 0 0 0 0 0 0 -6.9641 3.8865 1.1741 H 0 0 0 0 0 0 -6.4925 -3.6520 1.3224 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 38 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 2 0 0 0 12 68 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 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 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 39 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC03976650 > 10_R_9_12_14_11 > -199.777 > 6.88797e-05 > 1 > 10_R_9_12_14_11 $$$$ ZINC03976651 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.1138 5.3098 -4.2701 C 0 0 0 0 0 0 3.0034 5.1891 -3.0546 C 0 0 0 0 0 0 4.3735 5.4818 -3.1080 C 0 0 0 0 0 0 5.0746 5.3196 -1.9044 C 0 0 0 0 0 0 4.4741 4.9205 -0.7783 N 0 0 0 0 0 0 3.1837 4.6031 -0.8574 C 0 0 0 0 0 0 2.4042 4.8037 -1.9239 N 0 0 0 0 0 0 2.6311 4.2593 0.3197 O 0 0 0 0 0 0 1.3530 3.6168 0.3189 C 0 0 1 0 0 0 0.6770 4.0727 -0.4029 H 0 0 0 0 0 0 1.4731 2.1469 -0.1696 C 0 0 0 0 0 0 2.5792 1.7307 -0.5807 O 0 0 0 0 0 0 0.6692 3.8007 1.7259 C 0 0 0 0 0 0 1.5049 3.0549 2.8062 C 0 0 0 0 0 0 2.7605 3.5719 3.2117 C 0 0 0 0 0 0 3.5395 2.9200 4.1865 C 0 0 0 0 0 0 3.0789 1.7278 4.7729 C 0 0 0 0 0 0 1.8425 1.1886 4.3750 C 0 0 0 0 0 0 1.0648 1.8432 3.4000 C 0 0 0 0 0 0 0.5547 5.3056 2.1209 C 0 0 0 0 0 0 0.4181 5.6822 3.4820 C 0 0 0 0 0 0 0.3060 7.0333 3.8618 C 0 0 0 0 0 0 0.3214 8.0423 2.8832 C 0 0 0 0 0 0 0.4398 7.6929 1.5265 C 0 0 0 0 0 0 0.5483 6.3401 1.1495 C 0 0 0 0 0 0 -0.6579 3.1736 1.6013 N 0 0 0 0 0 0 -1.8885 3.4609 2.0438 C 0 0 0 0 0 0 -2.1738 4.3762 2.8151 O 0 0 0 0 0 0 -2.9614 2.5015 1.6046 C 0 0 0 0 0 0 -2.8703 1.8041 0.3806 C 0 0 0 0 0 0 -3.8892 0.9182 -0.0121 C 0 0 0 0 0 0 -5.0307 0.7207 0.8035 C 0 0 0 0 0 0 -5.1420 1.4303 2.0216 C 0 0 0 0 0 0 -4.1051 2.3157 2.4100 C 0 0 0 0 0 0 -6.2781 1.2107 2.7749 O 0 0 0 0 0 0 -6.4118 1.9036 4.0061 C 0 0 0 0 0 0 -6.0639 -0.1337 0.4743 O 0 0 0 0 0 0 -5.9282 -0.9292 -0.6930 C 0 0 0 0 0 0 6.5565 5.5977 -1.8039 C 0 0 0 0 0 0 1.4894 4.4205 -4.3627 H 0 0 0 0 0 0 1.4635 6.1783 -4.1723 H 0 0 0 0 0 0 2.7019 5.4113 -5.1813 H 0 0 0 0 0 0 4.8579 5.7970 -4.0184 H 0 0 0 0 0 0 3.1342 4.4811 2.7627 H 0 0 0 0 0 0 4.4958 3.3323 4.4707 H 0 0 0 0 0 0 3.6799 1.2191 5.5113 H 0 0 0 0 0 0 1.4923 0.2614 4.8031 H 0 0 0 0 0 0 0.1359 1.3820 3.1007 H 0 0 0 0 0 0 0.3802 4.9201 4.2467 H 0 0 0 0 0 0 0.1992 7.2888 4.9052 H 0 0 0 0 0 0 0.2334 9.0789 3.1713 H 0 0 0 0 0 0 0.4454 8.4610 0.7677 H 0 0 0 0 0 0 0.6334 6.1226 0.0964 H 0 0 0 0 0 0 -0.5732 2.3559 0.9856 H 0 0 0 0 0 0 -2.0162 1.9327 -0.2705 H 0 0 0 0 0 0 -3.7612 0.4020 -0.9504 H 0 0 0 0 0 0 -4.1596 2.8710 3.3335 H 0 0 0 0 0 0 -7.3534 1.6211 4.4764 H 0 0 0 0 0 0 -5.6080 1.6467 4.6974 H 0 0 0 0 0 0 -6.4296 2.9839 3.8556 H 0 0 0 0 0 0 -5.8798 -0.3125 -1.5913 H 0 0 0 0 0 0 -5.0436 -1.5657 -0.6417 H 0 0 0 0 0 0 -6.7972 -1.5800 -0.7868 H 0 0 0 0 0 0 7.0670 4.7356 -1.3740 H 0 0 0 0 0 0 6.9889 5.8008 -2.7827 H 0 0 0 0 0 0 6.7311 6.4581 -1.1586 H 0 0 0 0 0 0 0.4231 1.4574 -0.1622 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 39 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 67 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 27 1 0 0 0 26 54 1 0 0 0 27 28 2 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 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M CHG 1 67 -1 M END > ZINC03976651 > 9_R_8_11_13_10 > -120.675 > 4.3929e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC03976652 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.5836 2.6413 1.6167 C 0 0 0 0 0 0 -3.9441 2.6096 0.2481 C 0 0 0 0 0 0 -4.6992 2.7391 -0.9264 C 0 0 0 0 0 0 -3.9706 2.6841 -2.1232 C 0 0 0 0 0 0 -2.6430 2.5229 -2.1437 N 0 0 0 0 0 0 -2.0340 2.3507 -0.9721 C 0 0 0 0 0 0 -2.6164 2.4643 0.2241 N 0 0 0 0 0 0 -0.6967 2.2332 -1.0643 O 0 0 0 0 0 0 0.0362 1.7713 0.0744 C 0 0 1 0 0 0 -0.3197 2.2577 0.9835 H 0 0 0 0 0 0 -0.2212 0.2612 0.3399 C 0 0 0 0 0 0 -0.9646 -0.3715 -0.4437 O 0 0 0 0 0 0 1.5416 2.2236 -0.0604 C 0 0 0 0 0 0 2.2217 1.8618 -1.4174 C 0 0 0 0 0 0 3.4540 2.4670 -1.7748 C 0 0 0 0 0 0 4.1080 2.1528 -2.9815 C 0 0 0 0 0 0 3.5425 1.2159 -3.8633 C 0 0 0 0 0 0 2.3241 0.5989 -3.5304 C 0 0 0 0 0 0 1.6744 0.9166 -2.3220 C 0 0 0 0 0 0 1.5156 3.7700 0.1101 C 0 0 0 0 0 0 1.6219 4.3767 1.3867 C 0 0 0 0 0 0 1.5468 5.7750 1.5368 C 0 0 0 0 0 0 1.3373 6.5948 0.4133 C 0 0 0 0 0 0 1.1896 6.0103 -0.8573 C 0 0 0 0 0 0 1.2679 4.6120 -1.0030 C 0 0 0 0 0 0 2.3173 1.5314 0.9855 N 0 0 0 0 0 0 3.5170 1.7481 1.5419 C 0 0 0 0 0 0 4.2554 2.6948 1.2654 O 0 0 0 0 0 0 3.9739 0.7122 2.5340 C 0 0 0 0 0 0 3.0485 -0.0377 3.2983 C 0 0 0 0 0 0 3.4993 -0.9910 4.2323 C 0 0 0 0 0 0 4.8789 -1.1965 4.4228 C 0 0 0 0 0 0 5.8085 -0.4455 3.6788 C 0 0 0 0 0 0 5.3565 0.5053 2.7421 C 0 0 0 0 0 0 -4.6465 2.8043 -3.4694 C 0 0 0 0 0 0 -4.2137 1.8098 2.2176 H 0 0 0 0 0 0 -4.3312 3.5714 2.1248 H 0 0 0 0 0 0 -5.6675 2.5601 1.5490 H 0 0 0 0 0 0 -5.7707 2.8585 -0.9092 H 0 0 0 0 0 0 3.9030 3.1951 -1.1159 H 0 0 0 0 0 0 5.0442 2.6324 -3.2242 H 0 0 0 0 0 0 4.0401 0.9687 -4.7888 H 0 0 0 0 0 0 1.8784 -0.1255 -4.1958 H 0 0 0 0 0 0 0.7426 0.4130 -2.1158 H 0 0 0 0 0 0 1.7569 3.7678 2.2678 H 0 0 0 0 0 0 1.6431 6.2137 2.5186 H 0 0 0 0 0 0 1.2751 7.6664 0.5279 H 0 0 0 0 0 0 1.0061 6.6291 -1.7228 H 0 0 0 0 0 0 1.1242 4.1780 -1.9827 H 0 0 0 0 0 0 1.8099 0.6930 1.2965 H 0 0 0 0 0 0 1.9835 0.1020 3.1719 H 0 0 0 0 0 0 2.7781 -1.5655 4.7949 H 0 0 0 0 0 0 5.2211 -1.9304 5.1370 H 0 0 0 0 0 0 6.8676 -0.5982 3.8221 H 0 0 0 0 0 0 6.0724 1.0807 2.1724 H 0 0 0 0 0 0 -4.6712 1.8298 -3.9567 H 0 0 0 0 0 0 -5.6674 3.1700 -3.3676 H 0 0 0 0 0 0 -4.0943 3.4940 -4.1078 H 0 0 0 0 0 0 0.3451 -0.2521 1.3348 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 59 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 27 1 0 0 0 26 50 1 0 0 0 27 28 2 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 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03976652 > 9_R_8_11_13_10 > -121.559 > 8.22842e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC03976654 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -7.9530 0.7474 1.7280 C 0 0 0 0 0 0 -6.7359 0.2937 0.9558 C 0 0 0 0 0 0 -6.6120 -1.0164 0.4722 C 0 0 0 0 0 0 -5.4255 -1.2963 -0.2210 C 0 0 0 0 0 0 -4.4777 -0.3727 -0.4132 N 0 0 0 0 0 0 -4.6682 0.8191 0.1483 C 0 0 0 0 0 0 -5.7935 1.2182 0.7477 N 0 0 0 0 0 0 -3.7023 1.7144 -0.1246 O 0 0 0 0 0 0 -3.6367 2.9133 0.6525 C 0 0 1 0 0 0 -4.6264 3.3345 0.8210 H 0 0 0 0 0 0 -3.1227 2.6208 2.0883 C 0 0 0 0 0 0 -2.8713 1.4402 2.4177 O 0 0 0 0 0 0 -2.8242 4.0085 -0.1348 C 0 0 0 0 0 0 -1.3548 3.5279 -0.3159 C 0 0 0 0 0 0 -1.0564 2.4937 -1.2377 C 0 0 0 0 0 0 0.2620 2.0346 -1.4205 C 0 0 0 0 0 0 1.3123 2.5973 -0.6740 C 0 0 0 0 0 0 1.0369 3.6120 0.2600 C 0 0 0 0 0 0 -0.2830 4.0694 0.4403 C 0 0 0 0 0 0 -3.4474 4.2961 -1.5369 C 0 0 0 0 0 0 -2.6587 4.8479 -2.5793 C 0 0 0 0 0 0 -3.2038 5.1205 -3.8484 C 0 0 0 0 0 0 -4.5593 4.8507 -4.1039 C 0 0 0 0 0 0 -5.3654 4.3170 -3.0832 C 0 0 0 0 0 0 -4.8175 4.0493 -1.8135 C 0 0 0 0 0 0 -2.8662 5.2122 0.7118 N 0 0 0 0 0 0 -2.7626 6.5270 0.4840 C 0 0 0 0 0 0 -2.5723 7.0474 -0.6145 O 0 0 0 0 0 0 -2.9412 7.3995 1.6979 C 0 0 0 0 0 0 -2.5903 6.9453 2.9927 C 0 0 0 0 0 0 -2.7518 7.7854 4.1125 C 0 0 0 0 0 0 -3.2523 9.0902 3.9504 C 0 0 0 0 0 0 -3.5907 9.5564 2.6668 C 0 0 0 0 0 0 -3.4327 8.7160 1.5465 C 0 0 0 0 0 0 -3.4040 9.8998 5.0257 F 0 0 0 0 0 0 -5.1464 -2.6641 -0.7994 C 0 0 0 0 0 0 -7.6450 1.3129 2.6082 H 0 0 0 0 0 0 -8.5724 1.3912 1.1047 H 0 0 0 0 0 0 -8.5494 -0.1018 2.0589 H 0 0 0 0 0 0 -7.3726 -1.7629 0.6364 H 0 0 0 0 0 0 -1.8543 2.0412 -1.8091 H 0 0 0 0 0 0 0.4593 1.2408 -2.1250 H 0 0 0 0 0 0 2.3222 2.2388 -0.8031 H 0 0 0 0 0 0 1.8337 4.0322 0.8549 H 0 0 0 0 0 0 -0.4588 4.8267 1.1888 H 0 0 0 0 0 0 -1.6205 5.0851 -2.3963 H 0 0 0 0 0 0 -2.5783 5.5447 -4.6193 H 0 0 0 0 0 0 -4.9805 5.0597 -5.0757 H 0 0 0 0 0 0 -6.4091 4.1116 -3.2688 H 0 0 0 0 0 0 -5.4784 3.6418 -1.0650 H 0 0 0 0 0 0 -2.9828 4.9227 1.6902 H 0 0 0 0 0 0 -2.1984 5.9484 3.1451 H 0 0 0 0 0 0 -2.4914 7.4237 5.0960 H 0 0 0 0 0 0 -3.9705 10.5591 2.5437 H 0 0 0 0 0 0 -3.6907 9.0791 0.5617 H 0 0 0 0 0 0 -4.3059 -3.1202 -0.2764 H 0 0 0 0 0 0 -6.0116 -3.3190 -0.7046 H 0 0 0 0 0 0 -4.8892 -2.5793 -1.8550 H 0 0 0 0 0 0 -3.0202 3.6048 2.8627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 36 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 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 59 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 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 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 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 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03976654 > 9_R_8_11_13_10 > -123.761 > 9.87194e-05 > 1 > 9_R_8_11_13_10 $$$$ ZINC03976687 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.1748 15.4812 5.6760 C 0 0 0 0 0 0 -3.0124 13.9613 5.7348 C 0 0 0 0 0 0 -2.1379 13.5650 4.6889 O 0 0 0 0 0 0 -1.8676 12.2217 4.5397 C 0 0 0 0 0 0 -1.0340 11.8523 3.4671 C 0 0 0 0 0 0 -0.7067 10.5017 3.2394 C 0 0 0 0 0 0 -1.2020 9.4835 4.0822 C 0 0 0 0 0 0 -2.0378 9.8559 5.1572 C 0 0 0 0 0 0 -2.3702 11.2052 5.3877 C 0 0 0 0 0 0 -0.8568 8.0687 3.8458 C 0 0 0 0 0 0 -0.5407 7.2094 4.9205 C 0 0 0 0 0 0 -0.2151 5.8574 4.6952 C 0 0 0 0 0 0 -0.1846 5.3275 3.3856 C 0 0 0 0 0 0 -0.5152 6.1825 2.3098 C 0 0 0 0 0 0 -0.8427 7.5332 2.5396 C 0 0 0 0 0 0 0.1612 3.8833 3.1995 C 0 0 0 0 0 0 0.2228 3.0954 4.1473 O 0 0 0 0 0 0 0.6189 3.3836 1.8218 C 0 0 0 0 0 0 -0.3446 2.3559 1.1878 C 0 0 2 0 0 0 -0.5882 1.5970 1.9331 H 0 0 0 0 0 0 0.2946 1.6591 -0.0349 C 0 0 0 0 0 0 -0.5521 0.4995 -0.6033 C 0 0 0 0 0 0 0.1606 -0.2372 -1.6518 N 0 0 0 0 0 0 -0.0096 -0.0256 -2.9821 C 0 0 0 0 0 0 -0.7565 0.7630 -3.5584 O 0 0 0 0 0 0 0.8985 -0.9743 -3.6744 C 0 0 0 0 0 0 1.1256 -1.1778 -5.0457 C 0 0 0 0 0 0 2.0680 -2.1745 -5.3988 C 0 0 0 0 0 0 2.7430 -2.9246 -4.3981 C 0 0 0 0 0 0 2.4894 -2.6934 -3.0239 C 0 0 0 0 0 0 1.5493 -1.6979 -2.7098 C 0 0 0 0 0 0 1.0631 -1.2164 -1.3934 C 0 0 0 0 0 0 1.4387 -1.6571 -0.3066 O 0 0 0 0 0 0 -1.6428 3.0621 0.7916 C 0 0 0 0 0 0 -2.6992 2.6413 1.3025 O 0 0 0 0 0 0 -2.2134 15.9799 5.7987 H 0 0 0 0 0 0 -3.5928 15.7900 4.7177 H 0 0 0 0 0 0 -3.8408 15.8338 6.4633 H 0 0 0 0 0 0 -3.9864 13.4833 5.6187 H 0 0 0 0 0 0 -2.6017 13.6733 6.7038 H 0 0 0 0 0 0 -0.6425 12.6142 2.8098 H 0 0 0 0 0 0 -0.0622 10.2460 2.4111 H 0 0 0 0 0 0 -2.4416 9.0940 5.8077 H 0 0 0 0 0 0 -3.0164 11.4299 6.2214 H 0 0 0 0 0 0 -0.5440 7.5857 5.9322 H 0 0 0 0 0 0 0.0152 5.2204 5.5374 H 0 0 0 0 0 0 -0.5528 5.8150 1.2949 H 0 0 0 0 0 0 -1.1093 8.1511 1.6950 H 0 0 0 0 0 0 1.5918 2.9176 1.9649 H 0 0 0 0 0 0 0.7846 4.2148 1.1395 H 0 0 0 0 0 0 1.2725 1.2800 0.2608 H 0 0 0 0 0 0 0.4741 2.3980 -0.8181 H 0 0 0 0 0 0 -0.8239 -0.1866 0.2008 H 0 0 0 0 0 0 -1.4973 0.8836 -0.9938 H 0 0 0 0 0 0 0.5999 -0.5941 -5.7885 H 0 0 0 0 0 0 2.2755 -2.3653 -6.4418 H 0 0 0 0 0 0 3.4587 -3.6803 -4.6882 H 0 0 0 0 0 0 2.9907 -3.2511 -2.2453 H 0 0 0 0 0 0 -1.5395 4.0121 -0.0133 O 0 5 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 15 2 0 0 0 10 11 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 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 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 21 1 0 0 0 19 34 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 53 1 0 0 0 22 54 1 0 0 0 23 32 1 0 0 0 23 24 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03976687 > 19_S_34_18_21_20 > 22.3439 > 9.73301e-05 > 1 > 19_S_34_18_21_20 $$$$ ZINC03976879 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 4.4073 -11.5937 -2.3987 C 0 0 0 0 0 0 3.6337 -10.4595 -3.0384 C 0 0 0 0 0 0 4.2501 -9.6373 -4.0035 C 0 0 0 0 0 0 3.5281 -8.5856 -4.6004 C 0 0 0 0 0 0 2.1876 -8.3446 -4.2342 C 0 0 0 0 0 0 1.5696 -9.1753 -3.2757 C 0 0 0 0 0 0 2.2904 -10.2277 -2.6784 C 0 0 0 0 0 0 1.4204 -7.2097 -4.8878 C 0 0 0 0 0 0 0.3571 -6.7349 -4.0691 O 0 0 0 0 0 0 -0.1943 -5.5161 -4.3883 C 0 0 0 0 0 0 -0.8901 -4.8404 -3.3673 C 0 0 0 0 0 0 -1.4097 -3.5501 -3.5846 C 0 0 0 0 0 0 -1.2442 -2.9196 -4.8343 C 0 0 0 0 0 0 -0.6094 -3.6188 -5.8809 C 0 0 0 0 0 0 -0.0815 -4.9057 -5.6609 C 0 0 0 0 0 0 -1.7510 -1.5528 -5.0218 C 0 0 0 0 0 0 -1.0530 -0.5266 -5.3705 N 0 0 0 0 0 0 0.2867 -0.6265 -5.6023 N 0 0 0 0 0 0 1.1026 0.4376 -5.6734 C 0 0 0 0 0 0 0.7102 1.5927 -5.5147 O 0 0 0 0 0 0 2.5926 0.1930 -5.9325 C 0 0 0 0 0 0 3.2426 -0.8377 -5.1198 N 0 0 0 0 0 0 3.8350 -0.4908 -3.9531 C 0 0 0 0 0 0 3.1446 0.2651 -2.9794 C 0 0 0 0 0 0 3.7691 0.6093 -1.7667 C 0 0 0 0 0 0 5.0955 0.2105 -1.5062 C 0 0 0 0 0 0 5.8018 -0.5346 -2.4785 C 0 0 0 0 0 0 5.1699 -0.8729 -3.6931 C 0 0 0 0 0 0 7.2350 -0.9744 -2.2379 C 0 0 0 0 0 0 5.7443 0.5938 -0.1884 C 0 0 0 0 0 0 3.3891 -2.3931 -5.8770 S 0 0 0 0 0 0 4.6487 -2.3501 -6.6331 O 0 0 0 0 0 0 2.1064 -2.6114 -6.5604 O 0 0 0 0 0 0 3.5295 -3.5601 -4.5220 C 0 0 0 0 0 0 2.5203 -3.6133 -3.5417 C 0 0 0 0 0 0 2.6218 -4.5429 -2.4873 C 0 0 0 0 0 0 3.7280 -5.4140 -2.4201 C 0 0 0 0 0 0 4.7397 -5.3522 -3.3997 C 0 0 0 0 0 0 4.6424 -4.4215 -4.4538 C 0 0 0 0 0 0 4.2794 -12.5088 -2.9772 H 0 0 0 0 0 0 5.4718 -11.3624 -2.3516 H 0 0 0 0 0 0 4.0585 -11.7780 -1.3821 H 0 0 0 0 0 0 5.2769 -9.8108 -4.2918 H 0 0 0 0 0 0 4.0079 -7.9597 -5.3387 H 0 0 0 0 0 0 0.5403 -9.0049 -2.9947 H 0 0 0 0 0 0 1.8055 -10.8556 -1.9448 H 0 0 0 0 0 0 1.0237 -7.5658 -5.8393 H 0 0 0 0 0 0 2.1242 -6.4022 -5.0985 H 0 0 0 0 0 0 -0.9952 -5.3058 -2.3981 H 0 0 0 0 0 0 -1.9129 -3.0364 -2.7778 H 0 0 0 0 0 0 -0.5011 -3.1601 -6.8541 H 0 0 0 0 0 0 0.4216 -5.3968 -6.4800 H 0 0 0 0 0 0 -2.8090 -1.3921 -4.8124 H 0 0 0 0 0 0 0.6709 -1.5558 -5.7380 H 0 0 0 0 0 0 3.1236 1.1372 -5.8021 H 0 0 0 0 0 0 2.7084 -0.0530 -6.9888 H 0 0 0 0 0 0 2.1248 0.5821 -3.1386 H 0 0 0 0 0 0 3.2175 1.1837 -1.0367 H 0 0 0 0 0 0 5.7241 -1.4273 -4.4365 H 0 0 0 0 0 0 7.8789 -0.1086 -2.0822 H 0 0 0 0 0 0 7.2950 -1.6153 -1.3581 H 0 0 0 0 0 0 7.6289 -1.5345 -3.0863 H 0 0 0 0 0 0 6.6264 1.2102 -0.3625 H 0 0 0 0 0 0 5.0599 1.1613 0.4427 H 0 0 0 0 0 0 6.0456 -0.2972 0.3627 H 0 0 0 0 0 0 1.6731 -2.9467 -3.6087 H 0 0 0 0 0 0 1.8449 -4.5969 -1.7383 H 0 0 0 0 0 0 3.7969 -6.1364 -1.6186 H 0 0 0 0 0 0 5.5848 -6.0235 -3.3446 H 0 0 0 0 0 0 5.4093 -4.3680 -5.2130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 30 1 0 0 0 27 28 1 0 0 0 27 29 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 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03976879 > -0.659132 > 0.000118012 > 1 $$$$ ZINC03976950 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.7519 5.0102 -7.0560 C 0 0 0 0 0 0 -0.2297 3.9069 -6.1344 C 0 0 0 0 0 0 -0.3437 4.3556 -4.7916 O 0 0 0 0 0 0 0.0704 3.5148 -3.7826 C 0 0 0 0 0 0 -0.0587 3.9946 -2.4641 C 0 0 0 0 0 0 0.3384 3.2076 -1.3668 C 0 0 0 0 0 0 0.8716 1.9200 -1.5806 C 0 0 0 0 0 0 1.0063 1.4291 -2.8956 C 0 0 0 0 0 0 0.6091 2.2204 -3.9907 C 0 0 0 0 0 0 1.2802 1.1287 -0.4845 N 0 0 0 0 0 0 2.5306 0.7240 -0.1868 C 0 0 0 0 0 0 2.5164 -0.0631 0.8982 N 0 0 0 0 0 0 1.1938 -0.1559 1.3100 N 0 0 0 0 0 0 0.4866 0.5713 0.4427 C 0 0 0 0 0 0 -1.2670 0.7722 0.4713 S 0 0 0 0 0 0 -1.6539 -0.2436 1.9413 C 0 0 0 0 0 0 -3.1408 -0.3205 2.2895 C 0 0 0 0 0 0 -3.4985 -0.9163 3.3031 O 0 0 0 0 0 0 -3.9956 0.2785 1.4490 N 0 0 0 0 0 0 -5.3429 0.3070 1.5990 N 0 0 0 0 0 0 -6.0463 0.9411 0.7280 C 0 0 0 0 0 0 -5.5497 1.6916 -0.4162 C 0 0 0 0 0 0 -6.3544 2.1599 -1.3951 C 0 0 0 0 0 0 -7.8015 1.9577 -1.5875 C 0 0 0 0 0 0 -8.3984 0.6801 -1.4939 C 0 0 0 0 0 0 -9.7857 0.5241 -1.6804 C 0 0 0 0 0 0 -10.5884 1.6447 -1.9662 C 0 0 0 0 0 0 -10.0004 2.9195 -2.0696 C 0 0 0 0 0 0 -8.6125 3.0729 -1.8833 C 0 0 0 0 0 0 3.7580 1.0484 -0.9156 C 0 0 0 0 0 0 4.0126 2.3598 -1.3767 C 0 0 0 0 0 0 5.1940 2.6479 -2.0880 C 0 0 0 0 0 0 6.1318 1.6281 -2.3389 C 0 0 0 0 0 0 5.8895 0.3209 -1.8752 C 0 0 0 0 0 0 4.7072 0.0334 -1.1652 C 0 0 0 0 0 0 -1.7956 5.2382 -6.8387 H 0 0 0 0 0 0 -0.1759 5.9274 -6.9314 H 0 0 0 0 0 0 -0.6843 4.7108 -8.1019 H 0 0 0 0 0 0 0.8118 3.6894 -6.3765 H 0 0 0 0 0 0 -0.8142 2.9976 -6.2835 H 0 0 0 0 0 0 -0.4682 4.9801 -2.2962 H 0 0 0 0 0 0 0.2305 3.5964 -0.3644 H 0 0 0 0 0 0 1.4180 0.4453 -3.0706 H 0 0 0 0 0 0 0.7292 1.8103 -4.9816 H 0 0 0 0 0 0 -1.2901 -1.2595 1.7839 H 0 0 0 0 0 0 -1.1216 0.1561 2.8051 H 0 0 0 0 0 0 -3.6270 0.7490 0.6345 H 0 0 0 0 0 0 -7.1306 0.9550 0.8393 H 0 0 0 0 0 0 -4.4966 1.9173 -0.4824 H 0 0 0 0 0 0 -5.8819 2.7399 -2.1757 H 0 0 0 0 0 0 -7.7926 -0.1914 -1.2921 H 0 0 0 0 0 0 -10.2333 -0.4566 -1.6082 H 0 0 0 0 0 0 -11.6528 1.5259 -2.1097 H 0 0 0 0 0 0 -10.6137 3.7808 -2.2915 H 0 0 0 0 0 0 -8.1716 4.0563 -1.9618 H 0 0 0 0 0 0 3.3059 3.1530 -1.1823 H 0 0 0 0 0 0 5.3825 3.6528 -2.4379 H 0 0 0 0 0 0 7.0398 1.8495 -2.8817 H 0 0 0 0 0 0 6.6113 -0.4616 -2.0607 H 0 0 0 0 0 0 4.5261 -0.9706 -0.8070 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03976950 > 23.3279 > 0.000129112 > 1 $$$$ ZINC03976953 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.7663 4.5050 -3.1565 C 0 0 0 0 0 0 0.9883 3.4804 -2.0428 C 0 0 0 0 0 0 0.3879 3.9754 -0.8547 O 0 0 0 0 0 0 0.4621 3.2071 0.2859 C 0 0 0 0 0 0 -0.1485 3.7297 1.4432 C 0 0 0 0 0 0 -0.1261 3.0165 2.6564 C 0 0 0 0 0 0 0.5117 1.7608 2.7230 C 0 0 0 0 0 0 1.1285 1.2286 1.5722 C 0 0 0 0 0 0 1.1049 1.9461 0.3606 C 0 0 0 0 0 0 0.5409 1.0424 3.9385 N 0 0 0 0 0 0 1.6198 0.7375 4.6859 C 0 0 0 0 0 0 1.2568 -0.0059 5.7409 N 0 0 0 0 0 0 -0.1190 -0.1746 5.6597 N 0 0 0 0 0 0 -0.5032 0.4678 4.5550 C 0 0 0 0 0 0 -2.1568 0.5453 3.9426 S 0 0 0 0 0 0 -3.0175 -0.3088 5.3105 C 0 0 0 0 0 0 -4.5336 -0.4098 5.1388 C 0 0 0 0 0 0 -5.2269 -0.8083 6.0716 O 0 0 0 0 0 0 -5.0351 -0.0521 3.9479 N 0 0 0 0 0 0 -6.3505 -0.0646 3.6258 N 0 0 0 0 0 0 -6.6531 0.3359 2.4457 C 0 0 0 0 0 0 -8.0079 0.3828 1.9483 C 0 0 0 0 0 0 -8.3353 0.8993 0.7438 C 0 0 0 0 0 0 -7.4654 1.5714 -0.2372 C 0 0 0 0 0 0 -6.6159 2.6387 0.1318 C 0 0 0 0 0 0 -5.7904 3.2587 -0.8264 C 0 0 0 0 0 0 -5.8128 2.8203 -2.1639 C 0 0 0 0 0 0 -6.6657 1.7657 -2.5418 C 0 0 0 0 0 0 -7.4904 1.1471 -1.5817 C 0 0 0 0 0 0 3.0088 1.1175 4.4231 C 0 0 0 0 0 0 3.3448 2.4240 4.0018 C 0 0 0 0 0 0 4.6866 2.7654 3.7412 C 0 0 0 0 0 0 5.7026 1.8044 3.9049 C 0 0 0 0 0 0 5.3769 0.5031 4.3326 C 0 0 0 0 0 0 4.0347 0.1622 4.5916 C 0 0 0 0 0 0 1.2142 5.4648 -2.8981 H 0 0 0 0 0 0 1.2116 4.1679 -4.0925 H 0 0 0 0 0 0 -0.2975 4.6679 -3.3301 H 0 0 0 0 0 0 2.0582 3.3267 -1.8938 H 0 0 0 0 0 0 0.5407 2.5269 -2.3276 H 0 0 0 0 0 0 -0.6400 4.6906 1.3957 H 0 0 0 0 0 0 -0.6016 3.4365 3.5312 H 0 0 0 0 0 0 1.6242 0.2691 1.6137 H 0 0 0 0 0 0 1.5884 1.5061 -0.4979 H 0 0 0 0 0 0 -2.6189 -1.3183 5.4158 H 0 0 0 0 0 0 -2.8136 0.2143 6.2455 H 0 0 0 0 0 0 -4.3925 0.2712 3.2381 H 0 0 0 0 0 0 -5.8871 0.6541 1.7376 H 0 0 0 0 0 0 -8.7832 -0.0390 2.5719 H 0 0 0 0 0 0 -9.3770 0.8503 0.4586 H 0 0 0 0 0 0 -6.6047 2.9955 1.1516 H 0 0 0 0 0 0 -5.1449 4.0753 -0.5367 H 0 0 0 0 0 0 -5.1818 3.2967 -2.9006 H 0 0 0 0 0 0 -6.6889 1.4308 -3.5687 H 0 0 0 0 0 0 -8.1402 0.3369 -1.8801 H 0 0 0 0 0 0 2.5762 3.1732 3.8822 H 0 0 0 0 0 0 4.9367 3.7662 3.4195 H 0 0 0 0 0 0 6.7324 2.0669 3.7083 H 0 0 0 0 0 0 6.1561 -0.2338 4.4656 H 0 0 0 0 0 0 3.7885 -0.8367 4.9239 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03976953 > 23.9772 > 0.0001069 > 1 $$$$ ZINC03976961 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.0001 0.7638 -8.7025 C 0 0 0 0 0 0 5.2667 1.4577 -7.3522 C 0 0 0 0 0 0 5.1909 2.9823 -7.5853 C 0 0 0 0 0 0 6.6954 1.1260 -6.8784 C 0 0 0 0 0 0 4.2505 0.9594 -6.3089 C 0 0 0 0 0 0 4.1974 -0.4181 -5.9898 C 0 0 0 0 0 0 3.2769 -0.9094 -5.0441 C 0 0 0 0 0 0 2.3841 -0.0334 -4.3953 C 0 0 0 0 0 0 2.4369 1.3434 -4.6971 C 0 0 0 0 0 0 3.3557 1.8341 -5.6446 C 0 0 0 0 0 0 1.4220 -0.5627 -3.4275 C 0 0 0 0 0 0 1.7543 -1.4773 -2.5047 N 0 0 0 0 0 0 0.6078 -1.7330 -1.7652 N 0 0 0 0 0 0 -0.3486 -0.9633 -2.2922 C 0 0 0 0 0 0 0.1166 -0.2428 -3.3244 N 0 0 0 0 0 0 -0.6109 0.6447 -4.1521 C 0 0 0 0 0 0 -0.7119 0.3864 -5.5354 C 0 0 0 0 0 0 -1.3659 1.3034 -6.3791 C 0 0 0 0 0 0 -1.9303 2.4856 -5.8616 C 0 0 0 0 0 0 -1.8531 2.7250 -4.4671 C 0 0 0 0 0 0 -1.1961 1.8127 -3.6191 C 0 0 0 0 0 0 -2.5178 3.3414 -6.7672 O 0 0 0 0 0 0 -3.0023 4.5886 -6.2832 C 0 0 0 0 0 0 -2.0109 -0.9169 -1.7186 S 0 0 0 0 0 0 -1.6603 -0.9796 0.0745 C 0 0 0 0 0 0 -2.6627 -0.2276 0.9489 C 0 0 0 0 0 0 -2.6724 -0.4204 2.1641 O 0 0 0 0 0 0 -3.4857 0.6201 0.3189 N 0 0 0 0 0 0 -4.3325 1.4979 0.9104 N 0 0 0 0 0 0 -5.1285 2.1737 0.1490 C 0 0 0 0 0 0 -5.3621 1.8952 -1.2906 C 0 0 0 0 0 0 -5.8055 0.5887 -1.6181 C 0 0 0 0 0 0 -6.0173 0.1975 -2.9513 C 0 0 0 0 0 0 -5.7986 1.1193 -3.9857 C 0 0 0 0 0 0 -5.3790 2.4250 -3.6759 C 0 0 0 0 0 0 -5.1567 2.8431 -2.3410 C 0 0 0 0 0 0 -4.6938 4.2686 -2.1211 C 0 0 0 0 0 0 -4.7992 4.8054 -0.9988 O 0 0 0 0 0 0 3.9866 0.9653 -9.0520 H 0 0 0 0 0 0 5.6881 1.1122 -9.4731 H 0 0 0 0 0 0 5.1127 -0.3183 -8.6387 H 0 0 0 0 0 0 5.4001 3.5405 -6.6719 H 0 0 0 0 0 0 5.9193 3.3067 -8.3290 H 0 0 0 0 0 0 4.2086 3.2856 -7.9498 H 0 0 0 0 0 0 6.8530 0.0536 -6.7654 H 0 0 0 0 0 0 7.4440 1.4870 -7.5841 H 0 0 0 0 0 0 6.9043 1.5885 -5.9129 H 0 0 0 0 0 0 4.8664 -1.1156 -6.4706 H 0 0 0 0 0 0 3.2525 -1.9650 -4.8135 H 0 0 0 0 0 0 1.7688 2.0341 -4.2025 H 0 0 0 0 0 0 3.3479 2.8949 -5.8410 H 0 0 0 0 0 0 -0.2693 -0.5028 -5.9595 H 0 0 0 0 0 0 -1.4256 1.1097 -7.4394 H 0 0 0 0 0 0 -2.2896 3.6076 -4.0202 H 0 0 0 0 0 0 -1.1413 2.0306 -2.5619 H 0 0 0 0 0 0 -3.8549 4.4542 -5.6209 H 0 0 0 0 0 0 -2.2289 5.1529 -5.7602 H 0 0 0 0 0 0 -3.3383 5.1955 -7.1232 H 0 0 0 0 0 0 -1.6033 -2.0202 0.3936 H 0 0 0 0 0 0 -0.6855 -0.5337 0.2735 H 0 0 0 0 0 0 -3.4474 0.6811 -0.6907 H 0 0 0 0 0 0 -5.6788 3.0062 0.5894 H 0 0 0 0 0 0 -5.9748 -0.1305 -0.8292 H 0 0 0 0 0 0 -6.3445 -0.8062 -3.1776 H 0 0 0 0 0 0 -5.9543 0.8356 -5.0159 H 0 0 0 0 0 0 -5.2255 3.1306 -4.4779 H 0 0 0 0 0 0 -4.2185 4.8906 -3.0982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03976961 > 17.1222 > 7.35403e-05 > 1 $$$$ ZINC03977030 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.1761 -4.7832 -2.4062 C 0 0 0 0 0 0 0.8465 -4.3589 -1.1098 C 0 0 0 0 0 0 2.1505 -3.5363 -1.1864 C 0 0 1 0 0 0 2.9973 -3.6735 0.1087 C 0 0 2 0 0 0 3.5345 -4.6226 0.0777 H 0 0 0 0 0 0 2.1071 -3.7865 1.3392 C 0 0 0 0 0 0 0.8488 -4.2654 1.2279 C 0 0 0 0 0 0 0.2959 -4.6590 0.0019 N 0 0 0 0 0 0 -0.2348 -4.4468 2.6216 S 0 0 0 0 0 0 -1.7756 -5.1314 1.9319 C 0 0 0 0 0 0 -2.8863 -5.3775 2.9653 C 0 0 0 0 0 0 -2.9025 -4.6859 3.9864 O 0 0 0 0 0 0 -3.8563 -6.2901 2.6781 N 0 0 0 0 0 0 -4.0273 -6.8281 1.3642 C 0 0 0 0 0 0 -4.3425 -5.9856 0.2718 C 0 0 0 0 0 0 -4.5086 -6.5284 -1.0168 C 0 0 0 0 0 0 -4.3700 -7.9145 -1.2216 C 0 0 0 0 0 0 -4.0710 -8.7602 -0.1362 C 0 0 0 0 0 0 -3.9036 -8.2203 1.1535 C 0 0 0 0 0 0 -4.7834 -6.7942 3.6575 C 0 0 0 0 0 0 -4.3762 -7.0570 4.9902 C 0 0 0 0 0 0 -5.2871 -7.5669 5.9353 C 0 0 0 0 0 0 -6.6187 -7.8268 5.5640 C 0 0 0 0 0 0 -7.0385 -7.5755 4.2452 C 0 0 0 0 0 0 -6.1288 -7.0646 3.2994 C 0 0 0 0 0 0 2.6418 -3.3734 2.6008 C 0 0 0 0 0 0 3.1054 -3.0642 3.6170 N 0 0 0 0 0 0 4.0037 -2.5743 0.2474 C 0 0 0 0 0 0 5.3698 -2.5375 0.2179 C 0 0 0 0 0 0 5.7366 -1.1768 0.4097 C 0 0 0 0 0 0 4.5663 -0.4843 0.5370 C 0 0 0 0 0 0 3.4996 -1.3221 0.4321 O 0 0 0 0 0 0 2.9833 -3.8170 -2.4503 C 0 0 0 0 0 0 3.8804 -4.6614 -2.4720 O 0 0 0 0 0 0 2.6128 -3.0613 -3.4955 O 0 0 0 0 0 0 3.3091 -3.1912 -4.7211 C 0 0 0 0 0 0 2.7182 -2.2651 -5.7611 C 0 0 0 0 0 0 3.3916 -1.2705 -6.3594 C 0 0 0 0 0 0 -0.8206 -5.1810 -2.2102 H 0 0 0 0 0 0 0.0688 -3.9334 -3.0804 H 0 0 0 0 0 0 0.7554 -5.5627 -2.9015 H 0 0 0 0 0 0 1.8338 -2.4950 -1.2521 H 0 0 0 0 0 0 -2.1511 -4.4420 1.1767 H 0 0 0 0 0 0 -1.5206 -6.0666 1.4331 H 0 0 0 0 0 0 -4.4666 -4.9216 0.4177 H 0 0 0 0 0 0 -4.7486 -5.8817 -1.8486 H 0 0 0 0 0 0 -4.5005 -8.3309 -2.2102 H 0 0 0 0 0 0 -3.9727 -9.8250 -0.2918 H 0 0 0 0 0 0 -3.6791 -8.8776 1.9823 H 0 0 0 0 0 0 -3.3591 -6.8689 5.3040 H 0 0 0 0 0 0 -4.9616 -7.7563 6.9480 H 0 0 0 0 0 0 -7.3171 -8.2163 6.2906 H 0 0 0 0 0 0 -8.0611 -7.7728 3.9578 H 0 0 0 0 0 0 -6.4797 -6.8766 2.2948 H 0 0 0 0 0 0 6.0245 -3.3861 0.0790 H 0 0 0 0 0 0 6.7313 -0.7572 0.4536 H 0 0 0 0 0 0 4.3229 0.5561 0.7003 H 0 0 0 0 0 0 4.3649 -2.9575 -4.5745 H 0 0 0 0 0 0 3.2448 -4.2189 -5.0817 H 0 0 0 0 0 0 1.6834 -2.4377 -6.0198 H 0 0 0 0 0 0 4.4268 -1.0697 -6.1226 H 0 0 0 0 0 0 2.9153 -0.6398 -7.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 54 1 0 0 0 26 27 3 0 0 0 28 32 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 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03977030 > 4_R_28_6_3_5 > 53.867 > 4.89914e-05 > 1 > 3_R_33_2_4_42 > 4_R_28_6_3_5 $$$$ ZINC03977030 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.1187 -5.3754 -2.7988 C 0 0 0 0 0 0 0.7984 -4.8649 -1.6975 C 0 0 0 0 0 0 2.0036 -4.2564 -1.8967 C 0 0 0 0 0 0 2.8283 -3.7883 -0.6930 C 0 0 2 0 0 0 3.8794 -4.0071 -0.8847 H 0 0 0 0 0 0 2.4689 -4.6015 0.5694 C 0 0 2 0 0 0 0.9788 -4.9141 0.6431 C 0 0 0 0 0 0 0.2710 -5.0428 -0.4092 N 0 0 0 0 0 0 0.2268 -5.1588 2.2614 S 0 0 0 0 0 0 -1.5196 -5.4564 1.8401 C 0 0 0 0 0 0 -2.4421 -5.6683 3.0498 C 0 0 0 0 0 0 -2.1058 -5.1849 4.1332 O 0 0 0 0 0 0 -3.6256 -6.3181 2.8660 N 0 0 0 0 0 0 -4.1419 -6.6020 1.5631 C 0 0 0 0 0 0 -4.4588 -5.5557 0.6647 C 0 0 0 0 0 0 -4.9628 -5.8505 -0.6166 C 0 0 0 0 0 0 -5.1634 -7.1888 -1.0050 C 0 0 0 0 0 0 -4.8661 -8.2340 -0.1097 C 0 0 0 0 0 0 -4.3603 -7.9426 1.1717 C 0 0 0 0 0 0 -4.4496 -6.7857 3.9501 C 0 0 0 0 0 0 -3.8793 -7.3392 5.1246 C 0 0 0 0 0 0 -4.6967 -7.8096 6.1703 C 0 0 0 0 0 0 -6.0971 -7.7391 6.0585 C 0 0 0 0 0 0 -6.6794 -7.1968 4.8986 C 0 0 0 0 0 0 -5.8631 -6.7251 3.8527 C 0 0 0 0 0 0 3.0111 -4.0172 1.8094 C 0 0 0 0 0 0 3.4498 -3.5630 2.7805 N 0 0 0 0 0 0 2.7036 -2.3094 -0.4788 C 0 0 0 0 0 0 3.6031 -1.2797 -0.4807 C 0 0 0 0 0 0 2.8612 -0.0996 -0.1987 C 0 0 0 0 0 0 1.5637 -0.4972 -0.0453 C 0 0 0 0 0 0 1.4515 -1.8419 -0.2156 O 0 0 0 0 0 0 2.6211 -4.0813 -3.2506 C 0 0 0 0 0 0 2.2448 -4.6453 -4.2791 O 0 0 0 0 0 0 3.6787 -3.2491 -3.2308 O 0 0 0 0 0 0 4.3647 -2.9519 -4.4321 C 0 0 0 0 0 0 5.4796 -1.9659 -4.1614 C 0 0 0 0 0 0 6.7810 -2.2153 -4.3726 C 0 0 0 0 0 0 -1.0747 -5.7150 -2.3981 H 0 0 0 0 0 0 -0.3288 -4.5879 -3.5233 H 0 0 0 0 0 0 0.3383 -6.2163 -3.3212 H 0 0 0 0 0 0 2.9614 -5.5694 0.4820 H 0 0 0 0 0 0 -1.8841 -4.6022 1.2705 H 0 0 0 0 0 0 -1.5560 -6.3293 1.1878 H 0 0 0 0 0 0 -4.3239 -4.5228 0.9540 H 0 0 0 0 0 0 -5.1999 -5.0490 -1.3017 H 0 0 0 0 0 0 -5.5518 -7.4138 -1.9882 H 0 0 0 0 0 0 -5.0281 -9.2607 -0.4053 H 0 0 0 0 0 0 -4.1391 -8.7515 1.8543 H 0 0 0 0 0 0 -2.8067 -7.4086 5.2380 H 0 0 0 0 0 0 -4.2460 -8.2233 7.0609 H 0 0 0 0 0 0 -6.7233 -8.0986 6.8623 H 0 0 0 0 0 0 -7.7547 -7.1402 4.8107 H 0 0 0 0 0 0 -6.3372 -6.3094 2.9749 H 0 0 0 0 0 0 4.6654 -1.3653 -0.6600 H 0 0 0 0 0 0 3.2300 0.9124 -0.1132 H 0 0 0 0 0 0 0.6408 0.0188 0.1785 H 0 0 0 0 0 0 4.7738 -3.8667 -4.8637 H 0 0 0 0 0 0 3.6760 -2.5204 -5.1600 H 0 0 0 0 0 0 5.1770 -1.0047 -3.7706 H 0 0 0 0 0 0 7.1162 -3.1664 -4.7611 H 0 0 0 0 0 0 7.5323 -1.4688 -4.1585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 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 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 26 1 0 0 0 6 42 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 54 1 0 0 0 26 27 3 0 0 0 28 32 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 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03977030 > 4_S_28_3_6_5 > 6_S_7_26_4_42 > 51.7934 > 7.06899e-05 > 1 > 4_S_28_3_6_5 > 6_S_7_26_4_42 $$$$ ZINC03977030 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.6367 -6.2766 -2.5903 C 0 0 0 0 0 0 1.1787 -5.5075 -1.6300 C 0 0 0 0 0 0 2.4883 -4.7259 -1.8447 C 0 0 2 0 0 0 3.0682 -4.1411 -0.5220 C 0 0 2 0 0 0 4.1516 -4.2275 -0.6087 H 0 0 0 0 0 0 2.6714 -5.0112 0.6850 C 0 0 2 0 0 0 1.1738 -5.2983 0.6871 C 0 0 0 0 0 0 0.5390 -5.5394 -0.3893 N 0 0 0 0 0 0 0.2963 -5.3255 2.2606 S 0 0 0 0 0 0 -1.4286 -5.5903 1.7414 C 0 0 0 0 0 0 -2.4488 -5.5873 2.8895 C 0 0 0 0 0 0 -2.1685 -4.9691 3.9191 O 0 0 0 0 0 0 -3.6492 -6.2047 2.7028 N 0 0 0 0 0 0 -4.0841 -6.6503 1.4153 C 0 0 0 0 0 0 -4.2658 -5.7333 0.3530 C 0 0 0 0 0 0 -4.6921 -6.1871 -0.9099 C 0 0 0 0 0 0 -4.9504 -7.5555 -1.1176 C 0 0 0 0 0 0 -4.7879 -8.4710 -0.0604 C 0 0 0 0 0 0 -4.3594 -8.0206 1.2031 C 0 0 0 0 0 0 -4.5747 -6.4745 3.7720 C 0 0 0 0 0 0 -4.1234 -6.8837 5.0525 C 0 0 0 0 0 0 -5.0398 -7.1620 6.0849 C 0 0 0 0 0 0 -6.4220 -7.0405 5.8540 C 0 0 0 0 0 0 -6.8870 -6.6396 4.5884 C 0 0 0 0 0 0 -5.9715 -6.3599 3.5556 C 0 0 0 0 0 0 3.1795 -4.4803 1.9630 C 0 0 0 0 0 0 3.5937 -4.0680 2.9632 N 0 0 0 0 0 0 2.7981 -2.6802 -0.2832 C 0 0 0 0 0 0 3.6045 -1.5811 -0.1749 C 0 0 0 0 0 0 2.7430 -0.4728 0.0536 C 0 0 0 0 0 0 1.4745 -0.9783 0.0695 C 0 0 0 0 0 0 1.4926 -2.3224 -0.1340 O 0 0 0 0 0 0 2.4229 -3.7024 -3.0006 C 0 0 0 0 0 0 1.3810 -3.4227 -3.5954 O 0 0 0 0 0 0 3.6277 -3.1805 -3.2781 O 0 0 0 0 0 0 3.7306 -2.1815 -4.2748 C 0 0 0 0 0 0 5.1475 -1.6560 -4.3446 C 0 0 0 0 0 0 5.9369 -1.7443 -5.4261 C 0 0 0 0 0 0 3.1610 -5.9780 0.5730 H 0 0 0 0 0 0 -0.2666 -6.8431 -2.4140 H 0 0 0 0 0 0 1.0762 -6.3410 -3.5751 H 0 0 0 0 0 0 3.1916 -5.4891 -2.1783 H 0 0 0 0 0 0 -1.6979 -4.8029 1.0379 H 0 0 0 0 0 0 -1.4689 -6.5398 1.2073 H 0 0 0 0 0 0 -4.0857 -4.6776 0.5005 H 0 0 0 0 0 0 -4.8249 -5.4840 -1.7199 H 0 0 0 0 0 0 -5.2796 -7.9020 -2.0869 H 0 0 0 0 0 0 -4.9943 -9.5200 -0.2178 H 0 0 0 0 0 0 -4.2419 -8.7302 2.0104 H 0 0 0 0 0 0 -3.0675 -6.9876 5.2586 H 0 0 0 0 0 0 -4.6791 -7.4672 7.0565 H 0 0 0 0 0 0 -7.1242 -7.2524 6.6474 H 0 0 0 0 0 0 -7.9480 -6.5439 4.4088 H 0 0 0 0 0 0 -6.3558 -6.0495 2.5943 H 0 0 0 0 0 0 4.6825 -1.5742 -0.2481 H 0 0 0 0 0 0 3.0156 0.5632 0.1937 H 0 0 0 0 0 0 0.4937 -0.5459 0.2079 H 0 0 0 0 0 0 3.4361 -2.5908 -5.2424 H 0 0 0 0 0 0 3.0574 -1.3537 -4.0463 H 0 0 0 0 0 0 5.5215 -1.1829 -3.4480 H 0 0 0 0 0 0 5.5923 -2.2121 -6.3373 H 0 0 0 0 0 0 6.9424 -1.3490 -5.4149 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 26 1 0 0 0 6 39 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 54 1 0 0 0 26 27 3 0 0 0 28 32 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 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03977030 > 4_R_28_6_3_5 > 6_S_7_26_4_39 > 46.3889 > 9.69853e-05 > 1 > 3_S_33_2_4_42 > 4_R_28_6_3_5 > 6_S_7_26_4_39 $$$$ ZINC03977030 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.1017 -3.7031 -2.5060 C 0 0 0 0 0 0 0.7762 -3.6821 -1.4890 C 0 0 0 0 0 0 2.1903 -3.1162 -1.6587 C 0 0 1 0 0 0 2.7676 -2.6154 -0.3149 C 0 0 2 0 0 0 3.8555 -2.6052 -0.3974 H 0 0 0 0 0 0 2.4441 -3.5803 0.8444 C 0 0 2 0 0 0 1.0007 -4.0777 0.8101 C 0 0 0 0 0 0 0.2948 -4.1145 -0.2513 N 0 0 0 0 0 0 0.2952 -4.6935 2.3498 S 0 0 0 0 0 0 -1.4051 -5.1262 1.8624 C 0 0 0 0 0 0 -2.2758 -5.6799 3.0002 C 0 0 0 0 0 0 -1.9793 -5.3874 4.1608 O 0 0 0 0 0 0 -3.3803 -6.4117 2.6823 N 0 0 0 0 0 0 -3.8863 -6.4810 1.3468 C 0 0 0 0 0 0 -4.3455 -5.3180 0.6844 C 0 0 0 0 0 0 -4.8411 -5.4009 -0.6310 C 0 0 0 0 0 0 -4.8907 -6.6447 -1.2890 C 0 0 0 0 0 0 -4.4502 -7.8082 -0.6297 C 0 0 0 0 0 0 -3.9529 -7.7283 0.6853 C 0 0 0 0 0 0 -4.1241 -7.1829 3.6440 C 0 0 0 0 0 0 -3.4714 -7.8918 4.6844 C 0 0 0 0 0 0 -4.2087 -8.6573 5.6083 C 0 0 0 0 0 0 -5.6096 -8.7311 5.5055 C 0 0 0 0 0 0 -6.2727 -8.0376 4.4771 C 0 0 0 0 0 0 -5.5366 -7.2709 3.5533 C 0 0 0 0 0 0 2.8336 -3.0303 2.1552 C 0 0 0 0 0 0 3.1514 -2.5988 3.1826 N 0 0 0 0 0 0 2.3935 -1.1921 -0.0338 C 0 0 0 0 0 0 3.1159 -0.0381 0.0934 C 0 0 0 0 0 0 2.1781 0.9933 0.3758 C 0 0 0 0 0 0 0.9522 0.3921 0.3993 C 0 0 0 0 0 0 1.0675 -0.9394 0.1488 O 0 0 0 0 0 0 3.0862 -4.1703 -2.3346 C 0 0 0 0 0 0 3.9257 -4.8133 -1.7011 O 0 0 0 0 0 0 2.8402 -4.2962 -3.6516 O 0 0 0 0 0 0 3.5931 -5.2103 -4.4328 C 0 0 0 0 0 0 4.8364 -4.5534 -4.9977 C 0 0 0 0 0 0 6.0899 -4.9253 -4.6970 C 0 0 0 0 0 0 3.0633 -4.4683 0.7245 H 0 0 0 0 0 0 -1.1094 -4.0701 -2.3717 H 0 0 0 0 0 0 0.1717 -3.3519 -3.4904 H 0 0 0 0 0 0 2.1462 -2.2729 -2.3489 H 0 0 0 0 0 0 -1.8819 -4.2330 1.4599 H 0 0 0 0 0 0 -1.3411 -5.8593 1.0580 H 0 0 0 0 0 0 -4.3276 -4.3587 1.1827 H 0 0 0 0 0 0 -5.1886 -4.5101 -1.1345 H 0 0 0 0 0 0 -5.2736 -6.7076 -2.2976 H 0 0 0 0 0 0 -4.4963 -8.7639 -1.1318 H 0 0 0 0 0 0 -3.6218 -8.6277 1.1860 H 0 0 0 0 0 0 -2.3961 -7.8557 4.7874 H 0 0 0 0 0 0 -3.6962 -9.1866 6.3985 H 0 0 0 0 0 0 -6.1744 -9.3172 6.2162 H 0 0 0 0 0 0 -7.3488 -8.0914 4.3968 H 0 0 0 0 0 0 -6.0724 -6.7447 2.7761 H 0 0 0 0 0 0 4.1888 0.0536 0.0035 H 0 0 0 0 0 0 2.3753 2.0417 0.5468 H 0 0 0 0 0 0 -0.0548 0.7439 0.5733 H 0 0 0 0 0 0 3.8594 -6.0986 -3.8572 H 0 0 0 0 0 0 2.9739 -5.5495 -5.2632 H 0 0 0 0 0 0 4.6732 -3.7329 -5.6816 H 0 0 0 0 0 0 6.2839 -5.7381 -4.0112 H 0 0 0 0 0 0 6.9414 -4.4202 -5.1296 H 0 0 0 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 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 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 54 1 0 0 0 26 27 3 0 0 0 28 32 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 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03977030 > 4_R_28_6_3_5 > 40.5911 > 7.48535e-05 > 1 > 3_R_33_2_4_42 > 4_R_28_6_3_5 > 6_S_7_26_4_39 $$$$ ZINC03977041 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.6120 4.9614 -7.0620 C 0 0 0 0 0 0 -1.0063 3.7041 -6.4359 C 0 0 0 0 0 0 -0.8767 3.9195 -5.0380 O 0 0 0 0 0 0 -0.3612 2.9038 -4.2638 C 0 0 0 0 0 0 -0.2685 3.1466 -2.8790 C 0 0 0 0 0 0 0.2442 2.1681 -2.0069 C 0 0 0 0 0 0 0.6721 0.9254 -2.5172 C 0 0 0 0 0 0 0.5867 0.6715 -3.9015 C 0 0 0 0 0 0 0.0736 1.6536 -4.7707 C 0 0 0 0 0 0 1.1923 -0.0583 -1.6479 N 0 0 0 0 0 0 2.4515 -0.5363 -1.6095 C 0 0 0 0 0 0 2.5505 -1.5056 -0.6885 N 0 0 0 0 0 0 1.2943 -1.6438 -0.1136 N 0 0 0 0 0 0 0.5088 -0.7582 -0.7298 C 0 0 0 0 0 0 -1.2130 -0.5290 -0.4163 S 0 0 0 0 0 0 -1.4725 -1.8742 0.7942 C 0 0 0 0 0 0 -2.9181 -2.0339 1.2666 C 0 0 0 0 0 0 -3.1893 -2.8657 2.1296 O 0 0 0 0 0 0 -3.8353 -1.2390 0.6983 N 0 0 0 0 0 0 -5.1610 -1.2525 0.9823 N 0 0 0 0 0 0 -5.9312 -0.4254 0.3680 C 0 0 0 0 0 0 -5.5407 0.5489 -0.6413 C 0 0 0 0 0 0 -6.3842 1.4861 -1.1264 C 0 0 0 0 0 0 -7.7732 1.7875 -0.7192 C 0 0 0 0 0 0 -8.0431 2.0442 0.6457 C 0 0 0 0 0 0 -9.3401 2.3727 1.0795 C 0 0 0 0 0 0 -10.3877 2.4614 0.1479 C 0 0 0 0 0 0 -10.1317 2.2196 -1.2143 C 0 0 0 0 0 0 -8.8353 1.8777 -1.6653 C 0 0 0 0 0 0 -8.6381 1.6271 -3.1087 N 0 3 0 0 0 0 -9.2686 2.3271 -3.8949 O 0 0 0 0 0 0 -7.8900 0.7197 -3.4574 O 0 5 0 0 0 0 3.5799 -0.1124 -2.4400 C 0 0 0 0 0 0 3.8275 1.2546 -2.6994 C 0 0 0 0 0 0 4.9112 1.6405 -3.5127 C 0 0 0 0 0 0 5.7583 0.6626 -4.0683 C 0 0 0 0 0 0 5.5234 -0.7010 -3.8076 C 0 0 0 0 0 0 4.4386 -1.0860 -2.9954 C 0 0 0 0 0 0 -2.5932 5.1743 -6.6372 H 0 0 0 0 0 0 -0.9759 5.8293 -6.8874 H 0 0 0 0 0 0 -1.7311 4.8433 -8.1390 H 0 0 0 0 0 0 -0.0310 3.5054 -6.8829 H 0 0 0 0 0 0 -1.6546 2.8486 -6.6317 H 0 0 0 0 0 0 -0.5972 4.0970 -2.4843 H 0 0 0 0 0 0 0.3049 2.3757 -0.9481 H 0 0 0 0 0 0 0.9159 -0.2762 -4.3033 H 0 0 0 0 0 0 0.0246 1.4223 -5.8236 H 0 0 0 0 0 0 -1.1555 -2.8207 0.3550 H 0 0 0 0 0 0 -0.8427 -1.7002 1.6673 H 0 0 0 0 0 0 -3.5335 -0.5720 0.0022 H 0 0 0 0 0 0 -6.9976 -0.4378 0.5936 H 0 0 0 0 0 0 -4.5427 0.5155 -1.0506 H 0 0 0 0 0 0 -5.9946 2.1329 -1.9008 H 0 0 0 0 0 0 -7.2437 2.0060 1.3721 H 0 0 0 0 0 0 -9.5282 2.5663 2.1263 H 0 0 0 0 0 0 -11.3852 2.7188 0.4755 H 0 0 0 0 0 0 -10.9407 2.2914 -1.9274 H 0 0 0 0 0 0 3.1913 2.0150 -2.2713 H 0 0 0 0 0 0 5.0948 2.6875 -3.7072 H 0 0 0 0 0 0 6.5916 0.9583 -4.6898 H 0 0 0 0 0 0 6.1764 -1.4526 -4.2277 H 0 0 0 0 0 0 4.2634 -2.1337 -2.7940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03977041 > 42.6422 > 9.35563e-05 > 1 $$$$ ZINC03977042 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.9730 6.7009 -3.2858 C 0 0 0 0 0 0 -0.3640 5.5395 -2.4985 C 0 0 0 0 0 0 -0.9255 5.5414 -1.1938 O 0 0 0 0 0 0 -0.5082 4.5807 -0.2997 C 0 0 0 0 0 0 -1.0679 4.6308 0.9924 C 0 0 0 0 0 0 -0.7038 3.6904 1.9744 C 0 0 0 0 0 0 0.2302 2.6794 1.6687 C 0 0 0 0 0 0 0.7985 2.6200 0.3795 C 0 0 0 0 0 0 0.4331 3.5643 -0.5993 C 0 0 0 0 0 0 0.6021 1.7343 2.6501 N 0 0 0 0 0 0 1.8160 1.5687 3.2113 C 0 0 0 0 0 0 1.7968 0.5287 4.0569 N 0 0 0 0 0 0 0.5072 0.0151 4.0337 N 0 0 0 0 0 0 -0.1723 0.7678 3.1664 C 0 0 0 0 0 0 -1.8645 0.5353 2.7209 S 0 0 0 0 0 0 -2.1916 -1.0252 3.6157 C 0 0 0 0 0 0 -3.5985 -1.5890 3.4129 C 0 0 0 0 0 0 -3.8836 -2.6937 3.8687 O 0 0 0 0 0 0 -4.4656 -0.8270 2.7308 N 0 0 0 0 0 0 -5.7463 -1.1692 2.4527 N 0 0 0 0 0 0 -6.4230 -0.3332 1.7550 C 0 0 0 0 0 0 -7.8012 -0.5457 1.3797 C 0 0 0 0 0 0 -8.4761 0.2762 0.5465 C 0 0 0 0 0 0 -7.9723 1.4504 -0.1973 C 0 0 0 0 0 0 -6.8579 1.2841 -1.0529 C 0 0 0 0 0 0 -6.3589 2.3587 -1.8111 C 0 0 0 0 0 0 -6.9796 3.6167 -1.7337 C 0 0 0 0 0 0 -8.0970 3.7928 -0.8968 C 0 0 0 0 0 0 -8.6033 2.7251 -0.1195 C 0 0 0 0 0 0 -9.7703 2.9812 0.7495 N 0 3 0 0 0 0 -10.6486 3.7181 0.3124 O 0 0 0 0 0 0 -9.7911 2.4884 1.8723 O 0 5 0 0 0 0 3.0187 2.3637 2.9580 C 0 0 0 0 0 0 2.9617 3.7732 2.8721 C 0 0 0 0 0 0 4.1288 4.5189 2.6142 C 0 0 0 0 0 0 5.3622 3.8611 2.4454 C 0 0 0 0 0 0 5.4288 2.4577 2.5381 C 0 0 0 0 0 0 4.2609 1.7128 2.7947 C 0 0 0 0 0 0 -0.5707 6.7406 -4.2981 H 0 0 0 0 0 0 -2.0558 6.5978 -3.3583 H 0 0 0 0 0 0 -0.7590 7.6542 -2.8020 H 0 0 0 0 0 0 0.7194 5.6592 -2.4476 H 0 0 0 0 0 0 -0.5821 4.5985 -3.0060 H 0 0 0 0 0 0 -1.7852 5.4029 1.2301 H 0 0 0 0 0 0 -1.1454 3.7486 2.9589 H 0 0 0 0 0 0 1.5190 1.8520 0.1363 H 0 0 0 0 0 0 0.8906 3.4862 -1.5736 H 0 0 0 0 0 0 -1.4736 -1.7809 3.2948 H 0 0 0 0 0 0 -2.0359 -0.8702 4.6838 H 0 0 0 0 0 0 -4.1429 0.0657 2.3847 H 0 0 0 0 0 0 -5.9891 0.6067 1.4112 H 0 0 0 0 0 0 -8.3107 -1.3948 1.8130 H 0 0 0 0 0 0 -9.5156 0.0383 0.3664 H 0 0 0 0 0 0 -6.3880 0.3149 -1.1445 H 0 0 0 0 0 0 -5.5076 2.2140 -2.4614 H 0 0 0 0 0 0 -6.6045 4.4443 -2.3193 H 0 0 0 0 0 0 -8.5738 4.7613 -0.8428 H 0 0 0 0 0 0 2.0237 4.2905 3.0097 H 0 0 0 0 0 0 4.0784 5.5965 2.5500 H 0 0 0 0 0 0 6.2584 4.4330 2.2510 H 0 0 0 0 0 0 6.3757 1.9516 2.4159 H 0 0 0 0 0 0 4.3163 0.6356 2.8694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03977042 > 43.802 > 0.000107309 > 1 $$$$ ZINC03977055 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -9.5071 3.8807 1.4716 C 0 0 0 0 0 0 -8.5820 4.4788 2.3489 C 0 0 0 0 0 0 -7.7063 5.4744 1.8755 C 0 0 0 0 0 0 -7.7457 5.8713 0.5244 C 0 0 0 0 0 0 -8.6776 5.2752 -0.3516 C 0 0 0 0 0 0 -9.5565 4.2809 0.1219 C 0 0 0 0 0 0 -6.7725 6.9217 0.0213 C 0 0 0 0 0 0 -5.4263 6.3946 -0.2112 N 0 0 0 0 0 0 -5.3628 5.4399 -1.3245 C 0 0 0 0 0 0 -4.2495 5.6848 -2.3319 C 0 0 0 0 0 0 -3.9401 6.9940 -2.7601 C 0 0 0 0 0 0 -2.9054 7.2099 -3.6908 C 0 0 0 0 0 0 -2.1785 6.1171 -4.2013 C 0 0 0 0 0 0 -2.4874 4.8089 -3.7813 C 0 0 0 0 0 0 -3.5225 4.5928 -2.8510 C 0 0 0 0 0 0 -4.3061 6.8069 0.5233 C 0 0 0 0 0 0 -3.2578 6.0328 0.9071 C 0 0 0 0 0 0 -2.1154 6.6408 1.6035 C 0 0 0 0 0 0 -1.1583 5.9604 1.9928 O 0 0 0 0 0 0 -2.1837 7.9947 1.8004 N 0 0 0 0 0 0 -1.1055 8.6440 2.4534 C 0 0 0 0 0 0 -1.0996 9.9655 2.6921 C 0 0 0 0 0 0 -2.2324 10.7533 2.2694 C 0 0 0 0 0 0 -3.2789 10.1782 1.6454 C 0 0 0 0 0 0 -3.3174 8.7516 1.3706 C 0 0 0 0 0 0 -4.3121 8.1761 0.7735 N 0 0 0 0 0 0 -3.2156 4.5945 0.6942 C 0 0 0 0 0 0 -3.8580 3.6925 1.4651 C 0 0 0 0 0 0 -4.5677 4.0826 2.6408 C 0 0 0 0 0 0 -5.1083 4.3430 3.6324 N 0 0 0 0 0 0 -3.8336 2.2775 1.1029 C 0 0 0 0 0 0 -3.3538 1.8401 0.0562 O 0 0 0 0 0 0 -4.4145 1.4606 1.9998 N 0 0 0 0 0 0 -4.5522 0.0163 1.8508 C 0 0 0 0 0 0 -5.8180 -0.3213 1.0362 C 0 0 0 0 0 0 -6.0353 -1.8397 0.9366 C 0 0 0 0 0 0 -6.0866 -2.4903 2.3279 C 0 0 0 0 0 0 -4.8230 -2.1608 3.1381 C 0 0 0 0 0 0 -4.6074 -0.6424 3.2426 C 0 0 0 0 0 0 -10.1803 3.1178 1.8351 H 0 0 0 0 0 0 -8.5399 4.1766 3.3857 H 0 0 0 0 0 0 -6.9973 5.9323 2.5508 H 0 0 0 0 0 0 -8.7194 5.5740 -1.3890 H 0 0 0 0 0 0 -10.2684 3.8241 -0.5503 H 0 0 0 0 0 0 -6.7575 7.7296 0.7533 H 0 0 0 0 0 0 -7.1502 7.3664 -0.9002 H 0 0 0 0 0 0 -5.2936 4.4271 -0.9286 H 0 0 0 0 0 0 -6.2944 5.4622 -1.8902 H 0 0 0 0 0 0 -4.4904 7.8351 -2.3628 H 0 0 0 0 0 0 -2.6679 8.2141 -4.0103 H 0 0 0 0 0 0 -1.3829 6.2820 -4.9134 H 0 0 0 0 0 0 -1.9285 3.9698 -4.1698 H 0 0 0 0 0 0 -3.7469 3.5851 -2.5288 H 0 0 0 0 0 0 -0.2784 8.0130 2.7505 H 0 0 0 0 0 0 -0.2603 10.4298 3.1921 H 0 0 0 0 0 0 -2.2407 11.8175 2.4563 H 0 0 0 0 0 0 -4.1005 10.8134 1.3504 H 0 0 0 0 0 0 -2.6466 4.2490 -0.1570 H 0 0 0 0 0 0 -4.7982 1.8594 2.8446 H 0 0 0 0 0 0 -3.6790 -0.3762 1.3239 H 0 0 0 0 0 0 -6.6929 0.1394 1.4971 H 0 0 0 0 0 0 -5.7404 0.1003 0.0327 H 0 0 0 0 0 0 -5.2277 -2.2849 0.3535 H 0 0 0 0 0 0 -6.9575 -2.0482 0.3930 H 0 0 0 0 0 0 -6.1947 -3.5713 2.2295 H 0 0 0 0 0 0 -6.9697 -2.1407 2.8648 H 0 0 0 0 0 0 -3.9544 -2.6214 2.6650 H 0 0 0 0 0 0 -4.8964 -2.5958 4.1356 H 0 0 0 0 0 0 -3.6839 -0.4429 3.7883 H 0 0 0 0 0 0 -5.4160 -0.2068 3.8316 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03977055 > 48.6562 > 9.80581e-05 > 1 $$$$ ZINC03977056 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -2.7487 -2.1373 4.2369 C 0 0 0 0 0 0 -1.7150 -1.1830 4.2927 C 0 0 0 0 0 0 -1.5193 -0.2914 3.2203 C 0 0 0 0 0 0 -2.3672 -0.3401 2.0954 C 0 0 0 0 0 0 -3.4057 -1.2940 2.0436 C 0 0 0 0 0 0 -3.5931 -2.1939 3.1112 C 0 0 0 0 0 0 -2.1633 0.6404 0.9541 C 0 0 0 0 0 0 -1.0156 0.3254 0.0983 N 0 0 0 0 0 0 -1.1929 -0.9234 -0.6505 C 0 0 0 0 0 0 -0.9181 -0.8472 -2.1459 C 0 0 0 0 0 0 -1.2348 0.3140 -2.8845 C 0 0 0 0 0 0 -0.9712 0.3702 -4.2667 C 0 0 0 0 0 0 -0.3966 -0.7373 -4.9194 C 0 0 0 0 0 0 -0.0882 -1.9014 -4.1896 C 0 0 0 0 0 0 -0.3513 -1.9573 -2.8071 C 0 0 0 0 0 0 0.1029 1.1671 -0.0193 C 0 0 0 0 0 0 1.3911 0.7956 -0.2502 C 0 0 0 0 0 0 2.4325 1.8208 -0.4115 C 0 0 0 0 0 0 3.6108 1.5173 -0.6418 O 0 0 0 0 0 0 2.0193 3.1214 -0.3004 N 0 0 0 0 0 0 2.9793 4.1569 -0.4325 C 0 0 0 0 0 0 2.6524 5.4566 -0.3477 C 0 0 0 0 0 0 1.2734 5.8122 -0.1142 C 0 0 0 0 0 0 0.3285 4.8610 0.0183 C 0 0 0 0 0 0 0.6484 3.4457 -0.0670 C 0 0 0 0 0 0 -0.2432 2.5148 0.0520 N 0 0 0 0 0 0 1.8402 -0.5895 -0.3106 C 0 0 0 0 0 0 2.0531 -1.4347 0.7240 C 0 0 0 0 0 0 2.4341 -2.7768 0.4319 C 0 0 0 0 0 0 2.6942 -3.8853 0.2202 N 0 0 0 0 0 0 1.9292 -1.0517 2.1353 C 0 0 0 0 0 0 1.8212 0.1027 2.5508 O 0 0 0 0 0 0 1.9695 -2.0885 2.9923 N 0 0 0 0 0 0 1.8895 -1.9795 4.4440 C 0 0 0 0 0 0 3.2891 -1.7544 5.0496 C 0 0 0 0 0 0 3.2323 -1.7070 6.5852 C 0 0 0 0 0 0 2.5781 -2.9731 7.1617 C 0 0 0 0 0 0 1.1833 -3.2009 6.5574 C 0 0 0 0 0 0 1.2447 -3.2534 5.0226 C 0 0 0 0 0 0 -2.8964 -2.8221 5.0594 H 0 0 0 0 0 0 -1.0717 -1.1330 5.1586 H 0 0 0 0 0 0 -0.7198 0.4363 3.2600 H 0 0 0 0 0 0 -4.0632 -1.3374 1.1875 H 0 0 0 0 0 0 -4.3891 -2.9233 3.0700 H 0 0 0 0 0 0 -2.0693 1.6288 1.4036 H 0 0 0 0 0 0 -3.0635 0.6854 0.3403 H 0 0 0 0 0 0 -0.5796 -1.7005 -0.1967 H 0 0 0 0 0 0 -2.2193 -1.2771 -0.5501 H 0 0 0 0 0 0 -1.6705 1.1692 -2.3870 H 0 0 0 0 0 0 -1.2085 1.2641 -4.8250 H 0 0 0 0 0 0 -0.1932 -0.6940 -5.9796 H 0 0 0 0 0 0 0.3509 -2.7520 -4.6910 H 0 0 0 0 0 0 -0.1107 -2.8555 -2.2565 H 0 0 0 0 0 0 4.0000 3.8412 -0.6027 H 0 0 0 0 0 0 3.4100 6.2216 -0.4503 H 0 0 0 0 0 0 0.9963 6.8541 -0.0436 H 0 0 0 0 0 0 -0.6876 5.1809 0.1930 H 0 0 0 0 0 0 2.0041 -0.9800 -1.3039 H 0 0 0 0 0 0 2.0630 -3.0235 2.6236 H 0 0 0 0 0 0 1.2587 -1.1277 4.7064 H 0 0 0 0 0 0 3.9655 -2.5508 4.7362 H 0 0 0 0 0 0 3.7136 -0.8223 4.6728 H 0 0 0 0 0 0 2.6691 -0.8275 6.9008 H 0 0 0 0 0 0 4.2379 -1.5890 6.9905 H 0 0 0 0 0 0 2.5055 -2.8931 8.2472 H 0 0 0 0 0 0 3.2120 -3.8378 6.9595 H 0 0 0 0 0 0 0.5132 -2.3986 6.8697 H 0 0 0 0 0 0 0.7564 -4.1267 6.9447 H 0 0 0 0 0 0 0.2388 -3.3822 4.6205 H 0 0 0 0 0 0 1.8137 -4.1329 4.7173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 3 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03977056 > 50.6921 > 7.88521e-05 > 1 $$$$ ZINC03977088 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 11.8907 -2.8074 3.9434 C 0 0 0 0 0 0 11.6146 -1.4235 4.1007 O 0 0 0 0 0 0 10.4236 -0.9379 3.6079 C 0 0 0 0 0 0 10.1804 0.4393 3.7683 C 0 0 0 0 0 0 8.9907 1.0263 3.2969 C 0 0 0 0 0 0 8.0148 0.2358 2.6450 C 0 0 0 0 0 0 8.2524 -1.1459 2.4900 C 0 0 0 0 0 0 9.4435 -1.7301 2.9624 C 0 0 0 0 0 0 6.7805 0.7384 2.1485 N 0 0 0 0 0 0 6.3659 2.0081 1.9829 C 0 0 0 0 0 0 7.0393 3.0054 2.2290 O 0 0 0 0 0 0 4.9608 2.1838 1.4155 C 0 0 0 0 0 0 3.7125 1.1602 2.2569 S 0 0 0 0 0 0 2.2377 1.4310 1.2636 C 0 0 0 0 0 0 0.9965 0.6644 1.6964 C 0 0 1 0 0 0 -0.2737 1.3868 1.2054 C 0 0 1 0 0 0 -0.2488 2.3554 1.7076 H 0 0 0 0 0 0 -0.1829 1.7467 -0.2968 C 0 0 1 0 0 0 -0.9719 2.4662 -0.5178 H 0 0 0 0 0 0 1.1612 2.4392 -0.5594 C 0 0 0 0 0 0 1.3103 3.3311 -1.5526 C 0 0 0 0 0 0 2.2699 2.2346 0.2730 N 0 0 0 0 0 0 -0.3930 0.5656 -1.2670 C 0 0 0 0 0 0 0.5455 0.0083 -1.8371 O 0 0 0 0 0 0 -1.6814 0.2295 -1.3948 O 0 0 0 0 0 0 -2.0365 -0.9317 -2.1279 C 0 0 0 0 0 0 -3.3161 -1.5500 -1.5992 C 0 0 0 0 0 0 -3.3570 -2.9215 -1.2727 C 0 0 0 0 0 0 -4.5438 -3.4958 -0.7764 C 0 0 0 0 0 0 -5.6943 -2.7010 -0.6075 C 0 0 0 0 0 0 -5.6582 -1.3318 -0.9360 C 0 0 0 0 0 0 -4.4716 -0.7579 -1.4331 C 0 0 0 0 0 0 -1.5567 0.7667 1.6703 C 0 0 0 0 0 0 -2.6408 1.2553 2.3463 C 0 0 0 0 0 0 -3.5582 0.1753 2.4710 C 0 0 0 0 0 0 -2.9657 -0.8938 1.8630 C 0 0 0 0 0 0 -1.7448 -0.5486 1.3749 O 0 0 0 0 0 0 1.1286 -0.7482 1.2950 C 0 0 0 0 0 0 1.2384 -1.8611 0.9907 N 0 0 0 0 0 0 11.1521 -3.4224 4.4593 H 0 0 0 0 0 0 11.9258 -3.0898 2.8904 H 0 0 0 0 0 0 12.8655 -3.0309 4.3767 H 0 0 0 0 0 0 10.9175 1.0550 4.2624 H 0 0 0 0 0 0 8.8541 2.0847 3.4562 H 0 0 0 0 0 0 7.5234 -1.7760 2.0018 H 0 0 0 0 0 0 9.5809 -2.7902 2.8171 H 0 0 0 0 0 0 6.1117 0.0400 1.8642 H 0 0 0 0 0 0 4.9863 1.9327 0.3546 H 0 0 0 0 0 0 4.6684 3.2322 1.4872 H 0 0 0 0 0 0 0.4976 3.5658 -2.2245 H 0 0 0 0 0 0 2.2516 3.8359 -1.7181 H 0 0 0 0 0 0 0.9762 0.6486 2.7857 H 0 0 0 0 0 0 -2.1675 -0.6701 -3.1781 H 0 0 0 0 0 0 -1.2446 -1.6814 -2.0786 H 0 0 0 0 0 0 -2.4747 -3.5340 -1.3940 H 0 0 0 0 0 0 -4.5703 -4.5463 -0.5246 H 0 0 0 0 0 0 -6.6045 -3.1416 -0.2266 H 0 0 0 0 0 0 -6.5395 -0.7206 -0.8055 H 0 0 0 0 0 0 -4.4421 0.2941 -1.6773 H 0 0 0 0 0 0 -2.7655 2.2683 2.7007 H 0 0 0 0 0 0 -4.5323 0.1788 2.9381 H 0 0 0 0 0 0 -3.2602 -1.9187 1.6841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 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 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 50 1 0 0 0 21 51 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 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03977088 > 16_R_33_15_18_17 > 18_S_23_20_16_19 > -0.347003 > 8.02105e-05 > 1 > 15_S_14_38_16_52 > 16_R_33_15_18_17 > 18_S_23_20_16_19 $$$$ ZINC03977088 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 11.3768 -0.6634 6.0939 C 0 0 0 0 0 0 11.3777 -1.0283 4.7217 O 0 0 0 0 0 0 10.2490 -0.7635 3.9779 C 0 0 0 0 0 0 10.2817 -1.1242 2.6174 C 0 0 0 0 0 0 9.1751 -0.8925 1.7785 C 0 0 0 0 0 0 8.0065 -0.2832 2.2924 C 0 0 0 0 0 0 7.9663 0.0700 3.6571 C 0 0 0 0 0 0 9.0750 -0.1627 4.4937 C 0 0 0 0 0 0 6.8398 -0.0287 1.5218 N 0 0 0 0 0 0 6.6778 0.0143 0.1867 C 0 0 0 0 0 0 7.5755 -0.1780 -0.6302 O 0 0 0 0 0 0 5.2686 0.3201 -0.3244 C 0 0 0 0 0 0 4.1818 1.1538 0.8830 S 0 0 0 0 0 0 2.6088 1.2893 0.0752 C 0 0 0 0 0 0 1.5027 1.7557 0.6992 C 0 0 0 0 0 0 0.1967 1.8525 -0.0828 C 0 0 1 0 0 0 0.2970 2.7887 -0.6329 H 0 0 0 0 0 0 0.1256 0.7305 -1.1609 C 0 0 1 0 0 0 -0.6172 1.0150 -1.9060 H 0 0 0 0 0 0 1.4908 0.6066 -1.8548 C 0 0 0 0 0 0 1.4558 0.1703 -3.3035 C 0 0 0 0 0 0 2.5941 0.8775 -1.2671 N 0 0 0 0 0 0 -0.3116 -0.6341 -0.5895 C 0 0 0 0 0 0 0.4788 -1.4576 -0.1234 O 0 0 0 0 0 0 -1.6407 -0.7883 -0.6315 O 0 0 0 0 0 0 -2.2248 -1.9372 -0.0412 C 0 0 0 0 0 0 -3.7411 -1.8929 -0.0779 C 0 0 0 0 0 0 -4.4275 -0.6716 0.0958 C 0 0 0 0 0 0 -5.8356 -0.6408 0.0815 C 0 0 0 0 0 0 -6.5638 -1.8323 -0.1010 C 0 0 0 0 0 0 -5.8834 -3.0543 -0.2667 C 0 0 0 0 0 0 -4.4749 -3.0848 -0.2521 C 0 0 0 0 0 0 -1.0257 2.0084 0.7754 C 0 0 0 0 0 0 -2.0651 2.8970 0.7740 C 0 0 0 0 0 0 -2.9175 2.5210 1.8490 C 0 0 0 0 0 0 -2.3389 1.4263 2.4248 C 0 0 0 0 0 0 -1.1905 1.0967 1.7758 O 0 0 0 0 0 0 1.5279 2.1552 2.0727 C 0 0 0 0 0 0 1.5750 2.5038 3.1772 N 0 0 0 0 0 0 11.2429 0.4117 6.2204 H 0 0 0 0 0 0 10.5998 -1.1931 6.6465 H 0 0 0 0 0 0 12.3361 -0.9301 6.5373 H 0 0 0 0 0 0 11.1688 -1.5877 2.2115 H 0 0 0 0 0 0 9.2478 -1.1986 0.7460 H 0 0 0 0 0 0 7.0838 0.5299 4.0774 H 0 0 0 0 0 0 8.9984 0.1292 5.5295 H 0 0 0 0 0 0 6.0108 0.2157 2.0426 H 0 0 0 0 0 0 4.8082 -0.6195 -0.6304 H 0 0 0 0 0 0 5.3492 0.9423 -1.2162 H 0 0 0 0 0 0 1.0592 -0.8419 -3.3836 H 0 0 0 0 0 0 2.4586 0.1784 -3.7323 H 0 0 0 0 0 0 0.8277 0.8416 -3.8887 H 0 0 0 0 0 0 -1.8732 -2.8304 -0.5596 H 0 0 0 0 0 0 -1.9072 -2.0181 0.9996 H 0 0 0 0 0 0 -3.8734 0.2451 0.2388 H 0 0 0 0 0 0 -6.3561 0.2970 0.2119 H 0 0 0 0 0 0 -7.6442 -1.8092 -0.1115 H 0 0 0 0 0 0 -6.4424 -3.9689 -0.4030 H 0 0 0 0 0 0 -3.9594 -4.0264 -0.3753 H 0 0 0 0 0 0 -2.1948 3.7230 0.0894 H 0 0 0 0 0 0 -3.8363 2.9933 2.1658 H 0 0 0 0 0 0 -2.5963 0.7905 3.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 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 48 1 0 0 0 12 49 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 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 22 2 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 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 26 53 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 38 39 3 0 0 0 M END > ZINC03977088 > 16_R_33_15_18_17 > 18_S_23_20_16_19 > 11.3903 > 6.39796e-05 > 1 > 16_R_33_15_18_17 > 18_S_23_20_16_19 $$$$ ZINC03977124 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 8.8269 -9.7491 -0.7077 C 0 0 0 0 0 0 8.3173 -9.2975 0.5388 O 0 0 0 0 0 0 7.8773 -7.9923 0.6209 C 0 0 0 0 0 0 7.8124 -7.0944 -0.4732 C 0 0 0 0 0 0 7.3525 -5.7710 -0.2917 C 0 0 0 0 0 0 6.9599 -5.3408 0.9951 C 0 0 0 0 0 0 7.0145 -6.2290 2.0844 C 0 0 0 0 0 0 7.4692 -7.5448 1.8918 C 0 0 0 0 0 0 7.5297 -8.4132 2.9370 O 0 0 0 0 0 0 7.2946 -4.8137 -1.4799 C 0 0 2 0 0 0 7.6266 -5.3724 -2.3572 H 0 0 0 0 0 0 8.2363 -3.6234 -1.3292 C 0 0 0 0 0 0 5.1404 -5.0942 -1.3819 H 0 0 0 0 0 0 9.6861 -3.8606 -1.5561 C 0 0 0 0 0 0 10.1495 -4.9625 -1.8471 O 0 0 0 0 0 0 10.6440 -2.6706 -1.4662 C 0 0 0 0 0 0 10.1123 -1.5848 -0.5188 C 0 0 0 0 0 0 8.6802 -1.1731 -0.8894 C 0 0 0 0 0 0 7.7680 -2.3792 -1.0558 C 0 0 0 0 0 0 6.4032 -2.1317 -0.8660 N 0 0 0 0 0 0 5.5135 -2.9928 -1.1742 C 0 0 0 0 0 0 5.8432 -4.3563 -1.7693 C 0 0 1 0 0 0 5.5835 -4.3085 -3.2166 C 0 0 0 0 0 0 5.3837 -4.2746 -4.3562 N 0 0 0 0 0 0 3.7731 -2.6445 -0.8946 S 0 0 0 0 0 0 3.8131 -0.9616 -0.2009 C 0 0 0 0 0 0 2.4344 -0.4012 0.1790 C 0 0 0 0 0 0 1.5384 -1.2003 0.4609 O 0 0 0 0 0 0 2.2759 0.9492 0.2644 N 0 0 0 0 0 0 0.9913 1.5917 0.3611 C 0 0 0 0 0 0 -0.1300 1.1099 -0.3611 C 0 0 0 0 0 0 -1.3772 1.7576 -0.2724 C 0 0 0 0 0 0 -1.5241 2.8996 0.5355 C 0 0 0 0 0 0 -0.4211 3.3934 1.2553 C 0 0 0 0 0 0 0.8264 2.7461 1.1682 C 0 0 0 0 0 0 3.3901 1.8449 0.2555 C 0 0 0 0 0 0 4.3690 1.7937 1.2760 C 0 0 0 0 0 0 5.4624 2.6807 1.2536 C 0 0 0 0 0 0 5.5803 3.6289 0.2195 C 0 0 0 0 0 0 4.6013 3.6954 -0.7902 C 0 0 0 0 0 0 3.5072 2.8092 -0.7712 C 0 0 0 0 0 0 9.1742 -10.7770 -0.6042 H 0 0 0 0 0 0 8.0569 -9.7383 -1.4803 H 0 0 0 0 0 0 9.6755 -9.1461 -1.0345 H 0 0 0 0 0 0 8.1248 -7.4024 -1.4593 H 0 0 0 0 0 0 6.6191 -4.3294 1.1618 H 0 0 0 0 0 0 6.7127 -5.9032 3.0692 H 0 0 0 0 0 0 7.8662 -9.2385 2.6143 H 0 0 0 0 0 0 10.7782 -2.2652 -2.4690 H 0 0 0 0 0 0 11.6197 -3.0230 -1.1309 H 0 0 0 0 0 0 10.7689 -0.7146 -0.5406 H 0 0 0 0 0 0 10.1314 -1.9579 0.5068 H 0 0 0 0 0 0 8.6818 -0.6149 -1.8268 H 0 0 0 0 0 0 8.2760 -0.5038 -0.1280 H 0 0 0 0 0 0 4.2899 -0.3146 -0.9378 H 0 0 0 0 0 0 4.4415 -0.9690 0.6891 H 0 0 0 0 0 0 -0.0472 0.2365 -0.9923 H 0 0 0 0 0 0 -2.2229 1.3748 -0.8253 H 0 0 0 0 0 0 -2.4820 3.3949 0.6040 H 0 0 0 0 0 0 -0.5316 4.2698 1.8774 H 0 0 0 0 0 0 1.6554 3.1450 1.7353 H 0 0 0 0 0 0 4.2830 1.0817 2.0848 H 0 0 0 0 0 0 6.2091 2.6384 2.0337 H 0 0 0 0 0 0 6.4183 4.3113 0.2046 H 0 0 0 0 0 0 4.6876 4.4292 -1.5788 H 0 0 0 0 0 0 2.7571 2.8712 -1.5478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 19 2 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 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 17 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 19 1 0 0 0 18 54 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 3 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC03977124 > 10_R_12_5_22_11 > 22_R_21_23_10_13 > 52.2992 > 6.06209e-05 > 1 > 10_R_12_5_22_11 > 22_R_21_23_10_13 $$$$ ZINC03977124 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 8.9807 -9.5505 -2.4032 C 0 0 0 0 0 0 8.8557 -9.6119 -0.9897 O 0 0 0 0 0 0 8.3334 -8.5121 -0.3404 C 0 0 0 0 0 0 7.9092 -7.3238 -0.9846 C 0 0 0 0 0 0 7.3926 -6.2442 -0.2350 C 0 0 0 0 0 0 7.3024 -6.3510 1.1707 C 0 0 0 0 0 0 7.7181 -7.5294 1.8169 C 0 0 0 0 0 0 8.2299 -8.5984 1.0611 C 0 0 0 0 0 0 8.6424 -9.7408 1.6736 O 0 0 0 0 0 0 6.9641 -4.9617 -0.9427 C 0 0 2 0 0 0 6.8445 -5.1922 -2.0026 H 0 0 0 0 0 0 8.0477 -3.8507 -0.7782 C 0 0 1 0 0 0 8.5585 -4.0350 0.1667 H 0 0 0 0 0 0 9.1436 -3.9050 -1.8644 C 0 0 0 0 0 0 9.2202 -4.8166 -2.6872 O 0 0 0 0 0 0 10.1750 -2.7798 -1.8677 C 0 0 0 0 0 0 9.4702 -1.4151 -1.8471 C 0 0 0 0 0 0 8.4783 -1.2908 -0.6784 C 0 0 0 0 0 0 7.4689 -2.4315 -0.6451 C 0 0 0 0 0 0 6.2345 -2.1831 -0.4577 N 0 0 0 0 0 0 5.2807 -3.1998 -0.3462 C 0 0 0 0 0 0 5.5668 -4.5049 -0.5414 C 0 0 0 0 0 0 4.5569 -5.5119 -0.4235 C 0 0 0 0 0 0 3.7554 -6.3455 -0.3610 N 0 0 0 0 0 0 3.6539 -2.6352 0.0846 S 0 0 0 0 0 0 3.7955 -0.8218 0.1890 C 0 0 0 0 0 0 2.4879 -0.0966 0.5448 C 0 0 0 0 0 0 1.6423 -0.7026 1.2070 O 0 0 0 0 0 0 2.3477 1.2108 0.1882 N 0 0 0 0 0 0 1.0907 1.9117 0.2271 C 0 0 0 0 0 0 -0.1215 1.2705 -0.1339 C 0 0 0 0 0 0 -1.3430 1.9708 -0.1094 C 0 0 0 0 0 0 -1.3734 3.3244 0.2720 C 0 0 0 0 0 0 -0.1798 3.9770 0.6296 C 0 0 0 0 0 0 1.0422 3.2774 0.6065 C 0 0 0 0 0 0 3.4540 1.9964 -0.2634 C 0 0 0 0 0 0 4.5659 2.2333 0.5792 C 0 0 0 0 0 0 5.6489 3.0085 0.1221 C 0 0 0 0 0 0 5.6253 3.5584 -1.1738 C 0 0 0 0 0 0 4.5155 3.3385 -2.0120 C 0 0 0 0 0 0 3.4312 2.5632 -1.5580 C 0 0 0 0 0 0 9.4079 -10.4843 -2.7685 H 0 0 0 0 0 0 8.0098 -9.4224 -2.8840 H 0 0 0 0 0 0 9.6455 -8.7418 -2.7104 H 0 0 0 0 0 0 7.9829 -7.2176 -2.0564 H 0 0 0 0 0 0 6.9143 -5.5353 1.7638 H 0 0 0 0 0 0 7.6460 -7.6166 2.8912 H 0 0 0 0 0 0 8.9290 -10.3457 1.0025 H 0 0 0 0 0 0 10.8071 -2.8717 -2.7516 H 0 0 0 0 0 0 10.8204 -2.8943 -0.9967 H 0 0 0 0 0 0 8.9432 -1.2640 -2.7913 H 0 0 0 0 0 0 10.2130 -0.6193 -1.7852 H 0 0 0 0 0 0 7.9506 -0.3374 -0.7440 H 0 0 0 0 0 0 9.0161 -1.2789 0.2703 H 0 0 0 0 0 0 4.1630 -0.4697 -0.7749 H 0 0 0 0 0 0 4.5435 -0.5765 0.9418 H 0 0 0 0 0 0 -0.1292 0.2319 -0.4332 H 0 0 0 0 0 0 -2.2582 1.4655 -0.3821 H 0 0 0 0 0 0 -2.3115 3.8601 0.2924 H 0 0 0 0 0 0 -0.2007 5.0161 0.9246 H 0 0 0 0 0 0 1.9428 3.8027 0.8907 H 0 0 0 0 0 0 4.5896 1.8303 1.5821 H 0 0 0 0 0 0 6.4958 3.1882 0.7689 H 0 0 0 0 0 0 6.4548 4.1569 -1.5227 H 0 0 0 0 0 0 4.4932 3.7682 -3.0033 H 0 0 0 0 0 0 2.5802 2.4042 -2.2061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 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 23 24 3 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC03977124 > 10_S_22_5_12_11 > 12_R_14_19_10_13 > 66.6221 > 5.63058e-05 > 1 > 10_S_22_5_12_11 > 12_R_14_19_10_13 $$$$ ZINC03977124 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 6.8366 -9.7316 -0.2421 C 0 0 0 0 0 0 7.1488 -8.9781 0.9211 O 0 0 0 0 0 0 7.3295 -7.6182 0.7758 C 0 0 0 0 0 0 7.4235 -6.9492 -0.4693 C 0 0 0 0 0 0 7.5935 -5.5469 -0.5274 C 0 0 0 0 0 0 7.6696 -4.8118 0.6781 C 0 0 0 0 0 0 7.5922 -5.4707 1.9183 C 0 0 0 0 0 0 7.4256 -6.8651 1.9605 C 0 0 0 0 0 0 7.3441 -7.5146 3.1529 O 0 0 0 0 0 0 7.6682 -4.8505 -1.8908 C 0 0 2 0 0 0 8.0072 -5.6341 -2.5691 H 0 0 0 0 0 0 8.6914 -3.6808 -1.9243 C 0 0 1 0 0 0 9.4157 -3.8210 -1.1215 H 0 0 0 0 0 0 9.5382 -3.6002 -3.2088 C 0 0 0 0 0 0 9.4620 -4.4360 -4.1074 O 0 0 0 0 0 0 10.4870 -2.3978 -3.3292 C 0 0 0 0 0 0 10.2149 -1.2620 -2.3049 C 0 0 0 0 0 0 8.7605 -1.1934 -1.8744 C 0 0 0 0 0 0 8.0243 -2.3099 -1.7451 C 0 0 0 0 0 0 6.6682 -2.1742 -1.4450 N 0 0 0 0 0 0 5.8427 -3.1038 -1.7289 C 0 0 0 0 0 0 6.2899 -4.3948 -2.4125 C 0 0 2 0 0 0 5.2804 -5.4689 -2.3850 C 0 0 0 0 0 0 4.4958 -6.3213 -2.3726 N 0 0 0 0 0 0 4.0959 -2.8912 -1.3431 S 0 0 0 0 0 0 4.0659 -1.2741 -0.5066 C 0 0 0 0 0 0 2.6722 -0.8162 -0.0506 C 0 0 0 0 0 0 1.8077 -1.6740 0.1409 O 0 0 0 0 0 0 2.4662 0.5085 0.1924 N 0 0 0 0 0 0 1.1614 1.0880 0.3781 C 0 0 0 0 0 0 0.0447 0.6488 -0.3778 C 0 0 0 0 0 0 -1.2227 1.2360 -0.1997 C 0 0 0 0 0 0 -1.3952 2.2746 0.7330 C 0 0 0 0 0 0 -0.2975 2.7254 1.4882 C 0 0 0 0 0 0 0.9702 2.1382 1.3119 C 0 0 0 0 0 0 3.5468 1.4412 0.2697 C 0 0 0 0 0 0 4.5399 1.3178 1.2701 C 0 0 0 0 0 0 5.5989 2.2436 1.3346 C 0 0 0 0 0 0 5.6680 3.3020 0.4086 C 0 0 0 0 0 0 4.6743 3.4393 -0.5794 C 0 0 0 0 0 0 3.6144 2.5147 -0.6472 C 0 0 0 0 0 0 6.6246 -10.7622 0.0420 H 0 0 0 0 0 0 5.9517 -9.3405 -0.7472 H 0 0 0 0 0 0 7.6736 -9.7487 -0.9412 H 0 0 0 0 0 0 7.3542 -7.5014 -1.3941 H 0 0 0 0 0 0 7.7849 -3.7379 0.6707 H 0 0 0 0 0 0 7.6537 -4.9090 2.8388 H 0 0 0 0 0 0 7.2093 -8.4360 2.9753 H 0 0 0 0 0 0 10.3644 -2.0042 -4.3385 H 0 0 0 0 0 0 11.5188 -2.7417 -3.2559 H 0 0 0 0 0 0 10.4942 -0.3048 -2.7461 H 0 0 0 0 0 0 10.8341 -1.3894 -1.4162 H 0 0 0 0 0 0 6.4013 -4.1538 -3.4697 H 0 0 0 0 0 0 8.3270 -0.2146 -1.7175 H 0 0 0 0 0 0 4.4871 -0.5396 -1.1934 H 0 0 0 0 0 0 4.7190 -1.3278 0.3637 H 0 0 0 0 0 0 0.1464 -0.1458 -1.1033 H 0 0 0 0 0 0 -2.0643 0.8854 -0.7795 H 0 0 0 0 0 0 -2.3686 2.7229 0.8704 H 0 0 0 0 0 0 -0.4276 3.5218 2.2066 H 0 0 0 0 0 0 1.7944 2.5014 1.9092 H 0 0 0 0 0 0 4.4902 0.5198 1.9978 H 0 0 0 0 0 0 6.3559 2.1461 2.0998 H 0 0 0 0 0 0 6.4790 4.0144 0.4615 H 0 0 0 0 0 0 4.7221 4.2576 -1.2837 H 0 0 0 0 0 0 2.8518 2.6316 -1.4049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 54 1 0 0 0 18 19 2 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 22 53 1 0 0 0 23 24 3 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 66 1 0 0 0 M END > ZINC03977124 > 10_R_5_22_12_11 > 12_R_14_19_10_13 > 54.4236 > 4.68892e-05 > 1 > 10_R_5_22_12_11 > 12_R_14_19_10_13 > 22_S_21_23_10_53 $$$$ ZINC03977153 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.8203 -9.1993 -2.1336 C 0 0 0 0 0 0 -7.9515 -8.3728 -2.3591 O 0 0 0 0 0 0 -7.8246 -7.0136 -2.1559 C 0 0 0 0 0 0 -6.6044 -6.3844 -1.8019 C 0 0 0 0 0 0 -6.5381 -4.9922 -1.6011 C 0 0 0 0 0 0 -7.6974 -4.2147 -1.7885 C 0 0 0 0 0 0 -8.9145 -4.8261 -2.1386 C 0 0 0 0 0 0 -8.9891 -6.2291 -2.3226 C 0 0 0 0 0 0 -10.1477 -6.8950 -2.6655 O 0 0 0 0 0 0 -11.3377 -6.1420 -2.8526 C 0 0 0 0 0 0 -12.4799 -7.0948 -3.2211 C 0 0 0 0 0 0 -12.9627 -7.7235 -2.0409 O 0 0 0 0 0 0 -13.9894 -8.6343 -2.1578 C 0 0 0 0 0 0 -14.6194 -8.9787 -3.3804 C 0 0 0 0 0 0 -15.6659 -9.9220 -3.4020 C 0 0 0 0 0 0 -16.0949 -10.5309 -2.2078 C 0 0 0 0 0 0 -15.4748 -10.1950 -0.9900 C 0 0 0 0 0 0 -14.4290 -9.2521 -0.9698 C 0 0 0 0 0 0 -5.2450 -4.3717 -1.2682 C 0 0 0 0 0 0 -4.8896 -3.5981 -0.2052 C 0 0 0 0 0 0 -3.5419 -3.0287 -0.2042 C 0 0 0 0 0 0 -2.6479 -3.2013 -1.1235 N 0 0 0 0 0 0 -3.2662 -2.2358 0.9083 N 0 0 0 0 0 0 -4.1841 -1.9875 1.9188 C 0 0 0 0 0 0 -5.3806 -2.4802 1.9636 N 0 0 0 0 0 0 -5.8084 -3.3392 0.9421 C 0 0 0 0 0 0 -6.9174 -3.8589 1.0443 O 0 0 0 0 0 0 -3.4071 -0.8899 3.1074 S 0 0 0 0 0 0 -1.9509 -0.9253 2.0898 C 0 0 0 0 0 0 -2.0691 -1.6500 1.0338 N 0 0 0 0 0 0 -0.6869 -0.2086 2.3773 C 0 0 0 0 0 0 -0.6010 0.6039 3.5301 C 0 0 0 0 0 0 0.5986 1.2885 3.8089 C 0 0 0 0 0 0 1.7034 1.1629 2.9435 C 0 0 0 0 0 0 1.6146 0.3521 1.7947 C 0 0 0 0 0 0 0.4202 -0.3372 1.5058 C 0 0 0 0 0 0 -6.4638 -9.1163 -1.1060 H 0 0 0 0 0 0 -7.0975 -10.2397 -2.3027 H 0 0 0 0 0 0 -6.0082 -8.9591 -2.8208 H 0 0 0 0 0 0 -5.6985 -6.9555 -1.6733 H 0 0 0 0 0 0 -7.6573 -3.1434 -1.6560 H 0 0 0 0 0 0 -9.7782 -4.1922 -2.2596 H 0 0 0 0 0 0 -11.5976 -5.5747 -1.9575 H 0 0 0 0 0 0 -11.1864 -5.4363 -3.6707 H 0 0 0 0 0 0 -13.2892 -6.5197 -3.6732 H 0 0 0 0 0 0 -12.1348 -7.8277 -3.9521 H 0 0 0 0 0 0 -14.3181 -8.5348 -4.3164 H 0 0 0 0 0 0 -16.1393 -10.1794 -4.3382 H 0 0 0 0 0 0 -16.8968 -11.2549 -2.2256 H 0 0 0 0 0 0 -15.7985 -10.6601 -0.0704 H 0 0 0 0 0 0 -13.9538 -8.9980 -0.0335 H 0 0 0 0 0 0 -4.5164 -4.5196 -2.0534 H 0 0 0 0 0 0 -1.8154 -2.6884 -0.8623 H 0 0 0 0 0 0 -1.4341 0.7163 4.2082 H 0 0 0 0 0 0 0.6723 1.9119 4.6886 H 0 0 0 0 0 0 2.6217 1.6900 3.1614 H 0 0 0 0 0 0 2.4646 0.2587 1.1338 H 0 0 0 0 0 0 0.3729 -0.9542 0.6200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 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 45 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977153 > 55.6308 > 8.94623e-05 > 1 $$$$ ZINC03977161 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.9672 13.2376 5.5823 C 0 0 0 0 0 0 2.7314 12.9517 4.2126 O 0 0 0 0 0 0 2.2129 13.9480 3.4111 C 0 0 0 0 0 0 1.9459 15.2630 3.8691 C 0 0 0 0 0 0 1.4194 16.2320 2.9956 C 0 0 0 0 0 0 1.1543 15.8992 1.6564 C 0 0 0 0 0 0 1.4157 14.5976 1.1910 C 0 0 0 0 0 0 1.9461 13.6128 2.0626 C 0 0 0 0 0 0 2.2244 12.3184 1.6745 O 0 0 0 0 0 0 2.0079 11.9499 0.3196 C 0 0 0 0 0 0 2.3974 10.4797 0.1319 C 0 0 0 0 0 0 1.3444 9.6536 0.6113 O 0 0 0 0 0 0 1.4898 8.2874 0.5133 C 0 0 0 0 0 0 0.4174 7.4986 0.9733 C 0 0 0 0 0 0 0.4743 6.0933 0.9075 C 0 0 0 0 0 0 1.6053 5.4507 0.3677 C 0 0 0 0 0 0 2.6925 6.2337 -0.0741 C 0 0 0 0 0 0 2.6359 7.6396 -0.0104 C 0 0 0 0 0 0 1.6558 3.9796 0.3404 C 0 0 0 0 0 0 1.8458 3.1255 -0.7034 C 0 0 0 0 0 0 1.9606 1.6994 -0.3973 C 0 0 0 0 0 0 1.8892 1.1706 0.7814 N 0 0 0 0 0 0 2.1730 0.8981 -1.5178 N 0 0 0 0 0 0 2.2858 1.3981 -2.8072 C 0 0 0 0 0 0 2.1783 2.6489 -3.1237 N 0 0 0 0 0 0 1.9167 3.5913 -2.1197 C 0 0 0 0 0 0 1.7371 4.7608 -2.4521 O 0 0 0 0 0 0 2.5962 0.0138 -3.9065 S 0 0 0 0 0 0 2.5190 -1.0485 -2.4843 C 0 0 0 0 0 0 2.3000 -0.4274 -1.3796 N 0 0 0 0 0 0 2.6830 -2.5205 -2.5042 C 0 0 0 0 0 0 2.5706 -3.2671 -1.3076 C 0 0 0 0 0 0 2.7299 -4.6665 -1.3451 C 0 0 0 0 0 0 2.9992 -5.3155 -2.5663 C 0 0 0 0 0 0 3.1105 -4.5685 -3.7558 C 0 0 0 0 0 0 2.9531 -3.1685 -3.7305 C 0 0 0 0 0 0 3.7119 14.0254 5.7024 H 0 0 0 0 0 0 2.0477 13.5251 6.0939 H 0 0 0 0 0 0 3.3514 12.3439 6.0736 H 0 0 0 0 0 0 2.1378 15.5546 4.8897 H 0 0 0 0 0 0 1.2190 17.2311 3.3547 H 0 0 0 0 0 0 0.7490 16.6418 0.9845 H 0 0 0 0 0 0 1.1976 14.3792 0.1576 H 0 0 0 0 0 0 2.6373 12.5686 -0.3217 H 0 0 0 0 0 0 0.9686 12.1011 0.0244 H 0 0 0 0 0 0 3.3355 10.2715 0.6487 H 0 0 0 0 0 0 2.5454 10.2856 -0.9314 H 0 0 0 0 0 0 -0.4581 7.9804 1.3827 H 0 0 0 0 0 0 -0.3588 5.5086 1.2693 H 0 0 0 0 0 0 3.5754 5.7546 -0.4708 H 0 0 0 0 0 0 3.4877 8.1961 -0.3682 H 0 0 0 0 0 0 1.6035 3.5601 1.3355 H 0 0 0 0 0 0 2.0068 0.1694 0.6925 H 0 0 0 0 0 0 2.3641 -2.7887 -0.3609 H 0 0 0 0 0 0 2.6453 -5.2434 -0.4351 H 0 0 0 0 0 0 3.1207 -6.3893 -2.5905 H 0 0 0 0 0 0 3.3172 -5.0715 -4.6898 H 0 0 0 0 0 0 3.0433 -2.6176 -4.6551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977161 > 54.5407 > 5.3616e-05 > 1 $$$$ ZINC03977165 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.6891 -2.3451 -6.8885 C 0 0 0 0 0 0 -4.5118 -1.8516 -6.2670 O 0 0 0 0 0 0 -4.4601 -1.8362 -4.8898 C 0 0 0 0 0 0 -5.5037 -2.2919 -4.0481 C 0 0 0 0 0 0 -5.3600 -2.2371 -2.6490 C 0 0 0 0 0 0 -4.1794 -1.7302 -2.0741 C 0 0 0 0 0 0 -3.1253 -1.2703 -2.9004 C 0 0 0 0 0 0 -3.2842 -1.3312 -4.2994 C 0 0 0 0 0 0 -1.9349 -0.7601 -2.4296 O 0 0 0 0 0 0 -1.7421 -0.6810 -1.0233 C 0 0 0 0 0 0 -0.3626 -0.0777 -0.7384 C 0 0 0 0 0 0 -0.4260 1.3304 -0.9201 O 0 0 0 0 0 0 0.7074 2.0738 -0.6729 C 0 0 0 0 0 0 1.9599 1.5237 -0.3032 C 0 0 0 0 0 0 3.0661 2.3654 -0.0777 C 0 0 0 0 0 0 2.9338 3.7600 -0.2115 C 0 0 0 0 0 0 1.6911 4.3238 -0.5601 C 0 0 0 0 0 0 0.5924 3.4718 -0.8053 C 0 0 0 0 0 0 1.5811 5.7820 -0.7287 C 0 0 0 0 0 0 0.7572 6.6752 -0.1140 C 0 0 0 0 0 0 0.7933 8.0611 -0.5811 C 0 0 0 0 0 0 1.5564 8.5241 -1.5178 N 0 0 0 0 0 0 -0.1031 8.9007 0.0778 N 0 0 0 0 0 0 -0.9655 8.4692 1.0756 C 0 0 0 0 0 0 -1.0176 7.2582 1.5307 N 0 0 0 0 0 0 -0.1493 6.2902 1.0076 C 0 0 0 0 0 0 -0.1548 5.1693 1.5119 O 0 0 0 0 0 0 -1.9535 9.8757 1.5921 S 0 0 0 0 0 0 -1.0629 10.8537 0.4056 C 0 0 0 0 0 0 -0.1790 10.1947 -0.2566 N 0 0 0 0 0 0 -1.2738 12.2983 0.1548 C 0 0 0 0 0 0 -0.5138 12.9694 -0.8321 C 0 0 0 0 0 0 -0.7275 14.3437 -1.0573 C 0 0 0 0 0 0 -1.6914 15.0426 -0.3039 C 0 0 0 0 0 0 -2.4461 14.3708 0.6782 C 0 0 0 0 0 0 -2.2411 12.9965 0.9120 C 0 0 0 0 0 0 -5.5755 -2.2866 -7.9709 H 0 0 0 0 0 0 -5.8670 -3.3903 -6.6319 H 0 0 0 0 0 0 -6.5625 -1.7510 -6.6162 H 0 0 0 0 0 0 -6.4238 -2.6871 -4.4501 H 0 0 0 0 0 0 -6.1603 -2.5854 -2.0129 H 0 0 0 0 0 0 -4.1088 -1.7044 -0.9977 H 0 0 0 0 0 0 -2.4845 -0.9807 -4.9350 H 0 0 0 0 0 0 -1.7841 -1.6861 -0.6012 H 0 0 0 0 0 0 -2.5182 -0.0800 -0.5468 H 0 0 0 0 0 0 0.3868 -0.5305 -1.3894 H 0 0 0 0 0 0 -0.0886 -0.2922 0.2957 H 0 0 0 0 0 0 2.1009 0.4600 -0.1921 H 0 0 0 0 0 0 4.0200 1.9399 0.1969 H 0 0 0 0 0 0 3.7882 4.3991 -0.0404 H 0 0 0 0 0 0 -0.3590 3.8939 -1.0940 H 0 0 0 0 0 0 2.2146 6.1422 -1.5274 H 0 0 0 0 0 0 1.3633 9.5109 -1.6310 H 0 0 0 0 0 0 0.2299 12.4517 -1.4208 H 0 0 0 0 0 0 -0.1509 14.8629 -1.8096 H 0 0 0 0 0 0 -1.8521 16.0969 -0.4799 H 0 0 0 0 0 0 -3.1842 14.9118 1.2532 H 0 0 0 0 0 0 -2.8316 12.5036 1.6702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 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 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977165 > 54.7986 > 0.000134472 > 1 $$$$ ZINC03977197 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.2717 16.7985 5.5952 C 0 0 0 0 0 0 2.5145 15.5068 5.0583 O 0 0 0 0 0 0 2.1804 15.2759 3.7413 C 0 0 0 0 0 0 1.6192 16.2490 2.8790 C 0 0 0 0 0 0 1.3104 15.9200 1.5458 C 0 0 0 0 0 0 1.5563 14.6230 1.0575 C 0 0 0 0 0 0 2.1170 13.6370 1.9055 C 0 0 0 0 0 0 2.4206 13.9816 3.2379 C 0 0 0 0 0 0 2.3935 12.3441 1.5172 O 0 0 0 0 0 0 2.0959 11.9609 0.1809 C 0 0 0 0 0 0 2.4764 10.4897 -0.0164 C 0 0 0 0 0 0 1.4731 9.6682 0.5658 O 0 0 0 0 0 0 1.6147 8.3010 0.4753 C 0 0 0 0 0 0 0.5891 7.5163 1.0375 C 0 0 0 0 0 0 0.6458 6.1103 0.9876 C 0 0 0 0 0 0 1.7287 5.4628 0.3619 C 0 0 0 0 0 0 2.7707 6.2421 -0.1832 C 0 0 0 0 0 0 2.7141 7.6486 -0.1356 C 0 0 0 0 0 0 1.7824 3.9917 0.3517 C 0 0 0 0 0 0 1.8852 3.1227 -0.6921 C 0 0 0 0 0 0 2.0313 1.7016 -0.3763 C 0 0 0 0 0 0 2.0639 1.1903 0.8117 N 0 0 0 0 0 0 2.1492 0.8844 -1.4992 N 0 0 0 0 0 0 2.1486 1.3655 -2.8007 C 0 0 0 0 0 0 2.0096 2.6112 -3.1248 N 0 0 0 0 0 0 1.8322 3.5677 -2.1158 C 0 0 0 0 0 0 1.6205 4.7318 -2.4484 O 0 0 0 0 0 0 2.3679 -0.0342 -3.9025 S 0 0 0 0 0 0 2.4176 -1.0756 -2.4636 C 0 0 0 0 0 0 2.2925 -0.4386 -1.3532 N 0 0 0 0 0 0 2.5847 -2.5473 -2.4761 C 0 0 0 0 0 0 2.5795 -3.2762 -1.2634 C 0 0 0 0 0 0 2.7401 -4.6757 -1.2941 C 0 0 0 0 0 0 2.9046 -5.3421 -2.5246 C 0 0 0 0 0 0 2.9093 -4.6127 -3.7301 C 0 0 0 0 0 0 2.7495 -3.2128 -3.7116 C 0 0 0 0 0 0 1.2111 17.0511 5.5621 H 0 0 0 0 0 0 2.5822 16.8176 6.6398 H 0 0 0 0 0 0 2.8433 17.5632 5.0676 H 0 0 0 0 0 0 1.4158 17.2539 3.2156 H 0 0 0 0 0 0 0.8818 16.6668 0.8939 H 0 0 0 0 0 0 1.3048 14.4107 0.0299 H 0 0 0 0 0 0 2.8473 13.2338 3.8900 H 0 0 0 0 0 0 2.6824 12.5743 -0.5046 H 0 0 0 0 0 0 1.0398 12.1080 -0.0508 H 0 0 0 0 0 0 3.4561 10.2938 0.4221 H 0 0 0 0 0 0 2.5346 10.2789 -1.0853 H 0 0 0 0 0 0 -0.2503 8.0014 1.5134 H 0 0 0 0 0 0 -0.1508 5.5287 1.4282 H 0 0 0 0 0 0 3.6180 5.7594 -0.6476 H 0 0 0 0 0 0 3.5297 8.2018 -0.5740 H 0 0 0 0 0 0 1.8175 3.5867 1.3536 H 0 0 0 0 0 0 2.1769 0.1881 0.7277 H 0 0 0 0 0 0 2.4543 -2.7843 -0.3095 H 0 0 0 0 0 0 2.7370 -5.2392 -0.3720 H 0 0 0 0 0 0 3.0275 -6.4159 -2.5435 H 0 0 0 0 0 0 3.0360 -5.1290 -4.6710 H 0 0 0 0 0 0 2.7571 -2.6756 -4.6486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977197 > 52.1672 > 6.49125e-05 > 1 $$$$ ZINC03977205 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.7158 -0.2050 -7.6946 C 0 0 0 0 0 0 3.3869 -0.3930 -6.4587 O 0 0 0 0 0 0 3.3455 -1.6400 -5.8697 C 0 0 0 0 0 0 2.7486 -2.7738 -6.4767 C 0 0 0 0 0 0 2.7466 -4.0186 -5.8211 C 0 0 0 0 0 0 3.3406 -4.1450 -4.5540 C 0 0 0 0 0 0 3.9362 -3.0266 -3.9426 C 0 0 0 0 0 0 3.9433 -1.7670 -4.5937 C 0 0 0 0 0 0 4.5064 -0.6298 -4.0527 O 0 0 0 0 0 0 5.1281 -0.7148 -2.7782 C 0 0 0 0 0 0 5.6531 0.6699 -2.3847 C 0 0 0 0 0 0 4.5774 1.4416 -1.8691 O 0 0 0 0 0 0 4.8382 2.7150 -1.4066 C 0 0 0 0 0 0 6.1080 3.3402 -1.4963 C 0 0 0 0 0 0 6.2996 4.6467 -1.0077 C 0 0 0 0 0 0 5.2260 5.3471 -0.4303 C 0 0 0 0 0 0 3.9625 4.7362 -0.3390 C 0 0 0 0 0 0 3.7672 3.4191 -0.8082 C 0 0 0 0 0 0 2.4310 2.8012 -0.7425 C 0 0 0 0 0 0 1.6680 2.4859 0.3400 C 0 0 0 0 0 0 0.3260 1.9586 0.0929 C 0 0 0 0 0 0 -0.2172 1.7826 -1.0679 N 0 0 0 0 0 0 -0.3795 1.6501 1.2546 N 0 0 0 0 0 0 0.1255 1.8436 2.5325 C 0 0 0 0 0 0 1.3063 2.3046 2.7960 N 0 0 0 0 0 0 2.1678 2.6296 1.7390 C 0 0 0 0 0 0 3.3062 3.0053 2.0113 O 0 0 0 0 0 0 -1.1398 1.3441 3.7034 S 0 0 0 0 0 0 -2.1702 0.9345 2.3151 C 0 0 0 0 0 0 -1.6207 1.1548 1.1735 N 0 0 0 0 0 0 -3.5424 0.3835 2.3994 C 0 0 0 0 0 0 -4.2323 0.0050 1.2236 C 0 0 0 0 0 0 -5.5375 -0.5164 1.3224 C 0 0 0 0 0 0 -6.1491 -0.6584 2.5837 C 0 0 0 0 0 0 -5.4588 -0.2797 3.7523 C 0 0 0 0 0 0 -4.1530 0.2428 3.6657 C 0 0 0 0 0 0 1.6522 -0.4321 -7.6099 H 0 0 0 0 0 0 2.8064 0.8384 -7.9960 H 0 0 0 0 0 0 3.1565 -0.8153 -8.4839 H 0 0 0 0 0 0 2.2858 -2.7143 -7.4490 H 0 0 0 0 0 0 2.2888 -4.8763 -6.2922 H 0 0 0 0 0 0 3.3395 -5.0999 -4.0488 H 0 0 0 0 0 0 4.3810 -3.1618 -2.9694 H 0 0 0 0 0 0 5.9666 -1.4099 -2.8393 H 0 0 0 0 0 0 4.4370 -1.0807 -2.0173 H 0 0 0 0 0 0 6.1172 1.1536 -3.2456 H 0 0 0 0 0 0 6.4115 0.5548 -1.6089 H 0 0 0 0 0 0 6.9538 2.8402 -1.9410 H 0 0 0 0 0 0 7.2709 5.1134 -1.0815 H 0 0 0 0 0 0 5.3687 6.3518 -0.0599 H 0 0 0 0 0 0 3.1377 5.2781 0.0998 H 0 0 0 0 0 0 2.0138 2.6437 -1.7275 H 0 0 0 0 0 0 -1.1477 1.4091 -0.9362 H 0 0 0 0 0 0 -3.7802 0.1049 0.2472 H 0 0 0 0 0 0 -6.0705 -0.8081 0.4286 H 0 0 0 0 0 0 -7.1506 -1.0587 2.6548 H 0 0 0 0 0 0 -5.9330 -0.3902 4.7171 H 0 0 0 0 0 0 -3.6445 0.5278 4.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 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 19 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977205 > 58.1322 > 4.48569e-05 > 1 $$$$ ZINC03977210 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -6.2503 2.2335 -0.9067 C 0 0 0 0 0 0 -5.1850 2.2284 0.1689 C 0 0 0 0 0 0 -4.6758 1.0080 0.6516 C 0 0 0 0 0 0 -3.6659 1.0071 1.6292 C 0 0 0 0 0 0 -3.1651 2.2252 2.1249 C 0 0 0 0 0 0 -3.6683 3.4646 1.6581 C 0 0 0 0 0 0 -4.6878 3.4468 0.6743 C 0 0 0 0 0 0 -3.0969 4.7921 2.1964 C 0 0 0 0 0 0 -3.2693 4.8469 3.7384 C 0 0 0 0 0 0 -2.3596 4.2473 4.6486 C 0 0 0 0 0 0 -2.5721 4.3067 6.0390 C 0 0 0 0 0 0 -3.7091 4.9523 6.5536 C 0 0 0 0 0 0 -4.6413 5.5312 5.6730 C 0 0 0 0 0 0 -4.4231 5.4692 4.2816 C 0 0 0 0 0 0 -5.8848 6.2043 6.2161 C 0 0 0 0 0 0 -1.6300 4.9091 1.6748 C 0 0 0 0 0 0 -0.6488 4.9438 2.4165 O 0 0 0 0 0 0 -1.5081 4.9996 0.3388 N 0 0 0 0 0 0 -0.2471 4.9240 -0.3224 N 0 0 0 0 0 0 0.6026 6.0640 -0.2058 C 0 0 0 0 0 0 0.0736 7.3530 -0.4459 C 0 0 0 0 0 0 0.8868 8.4946 -0.3064 C 0 0 0 0 0 0 2.2326 8.3581 0.0840 C 0 0 0 0 0 0 2.7637 7.0793 0.3383 C 0 0 0 0 0 0 1.9516 5.9371 0.1987 C 0 0 0 0 0 0 0.0681 3.8229 -1.0652 C 0 0 0 0 0 0 1.1927 3.6009 -1.5193 O 0 0 0 0 0 0 -1.0704 2.7988 -1.3354 C 0 0 0 0 0 0 -2.1419 3.1851 -1.8149 O 0 0 0 0 0 0 -0.7613 1.4056 -0.9473 C 0 0 0 0 0 0 -1.5147 0.3194 -1.2298 C 0 0 0 0 0 0 -1.1405 -1.0430 -0.8160 C 0 0 0 0 0 0 0.2060 -1.4689 -0.8571 C 0 0 0 0 0 0 0.5583 -2.7696 -0.4469 C 0 0 0 0 0 0 -0.4329 -3.6556 0.0154 C 0 0 0 0 0 0 -1.7760 -3.2384 0.0688 C 0 0 0 0 0 0 -2.1270 -1.9382 -0.3437 C 0 0 0 0 0 0 -2.6366 0.3665 -1.9629 O 0 0 0 0 0 0 -3.7599 5.9107 1.6228 O 0 0 0 0 0 0 -5.7822 2.2602 -1.8912 H 0 0 0 0 0 0 -6.8734 1.3411 -0.8448 H 0 0 0 0 0 0 -6.8983 3.1049 -0.8096 H 0 0 0 0 0 0 -5.0503 0.0714 0.2660 H 0 0 0 0 0 0 -3.2690 0.0711 1.9947 H 0 0 0 0 0 0 -2.3839 2.1963 2.8688 H 0 0 0 0 0 0 -5.0927 4.3713 0.2890 H 0 0 0 0 0 0 -1.4808 3.7266 4.3009 H 0 0 0 0 0 0 -1.8608 3.8502 6.7120 H 0 0 0 0 0 0 -3.8667 4.9893 7.6219 H 0 0 0 0 0 0 -5.1693 5.8935 3.6251 H 0 0 0 0 0 0 -6.7145 5.4974 6.2379 H 0 0 0 0 0 0 -5.7203 6.5729 7.2290 H 0 0 0 0 0 0 -6.1711 7.0516 5.5925 H 0 0 0 0 0 0 -2.2954 4.8997 -0.2923 H 0 0 0 0 0 0 -0.9571 7.4715 -0.7457 H 0 0 0 0 0 0 0.4777 9.4759 -0.4980 H 0 0 0 0 0 0 2.8567 9.2335 0.1923 H 0 0 0 0 0 0 3.7941 6.9720 0.6447 H 0 0 0 0 0 0 2.3680 4.9623 0.4081 H 0 0 0 0 0 0 0.1486 1.2723 -0.3806 H 0 0 0 0 0 0 0.9779 -0.8036 -1.2167 H 0 0 0 0 0 0 1.5903 -3.0873 -0.4880 H 0 0 0 0 0 0 -0.1622 -4.6529 0.3319 H 0 0 0 0 0 0 -2.5368 -3.9145 0.4316 H 0 0 0 0 0 0 -3.1593 -1.6261 -0.2775 H 0 0 0 0 0 0 -2.9039 -0.5253 -2.1237 H 0 0 0 0 0 0 -3.3775 6.6697 2.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 54 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 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 38 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977210 > 66.8715 > 9.84955e-05 > 1 $$$$ ZINC03977241 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.0790 18.5292 2.4886 C 0 0 0 0 0 0 1.5127 17.4965 3.3612 O 0 0 0 0 0 0 1.7367 16.2463 2.8279 C 0 0 0 0 0 0 2.1555 15.2387 3.7172 C 0 0 0 0 0 0 2.4073 13.9321 3.2583 C 0 0 0 0 0 0 2.2467 13.6021 1.8995 C 0 0 0 0 0 0 1.8257 14.6120 1.0001 C 0 0 0 0 0 0 1.5733 15.9199 1.4595 C 0 0 0 0 0 0 2.5167 12.3006 1.5386 O 0 0 0 0 0 0 2.3520 11.9290 0.1763 C 0 0 0 0 0 0 2.6930 10.4436 0.0165 C 0 0 0 0 0 0 1.6023 9.6635 0.4881 O 0 0 0 0 0 0 1.6988 8.2916 0.4108 C 0 0 0 0 0 0 0.5898 7.5492 0.8607 C 0 0 0 0 0 0 0.5962 6.1419 0.8149 C 0 0 0 0 0 0 1.7126 5.4509 0.3055 C 0 0 0 0 0 0 2.8359 6.1874 -0.1259 C 0 0 0 0 0 0 2.8299 7.5951 -0.0823 C 0 0 0 0 0 0 1.7093 3.9788 0.2987 C 0 0 0 0 0 0 1.8868 3.1039 -0.7299 C 0 0 0 0 0 0 1.9429 1.6788 -0.4029 C 0 0 0 0 0 0 1.8308 1.1698 0.7812 N 0 0 0 0 0 0 2.1452 0.8548 -1.5086 N 0 0 0 0 0 0 2.2998 1.3322 -2.8022 C 0 0 0 0 0 0 2.2449 2.5817 -3.1371 N 0 0 0 0 0 0 2.0007 3.5470 -2.1507 C 0 0 0 0 0 0 1.8713 4.7177 -2.5017 O 0 0 0 0 0 0 2.5778 -0.0778 -3.8772 S 0 0 0 0 0 0 2.4355 -1.1167 -2.4427 C 0 0 0 0 0 0 2.2201 -0.4725 -1.3505 N 0 0 0 0 0 0 2.5446 -2.5939 -2.4401 C 0 0 0 0 0 0 2.3822 -3.3191 -1.2360 C 0 0 0 0 0 0 2.4897 -4.7238 -1.2520 C 0 0 0 0 0 0 2.7572 -5.3992 -2.4592 C 0 0 0 0 0 0 2.9185 -4.6735 -3.6562 C 0 0 0 0 0 0 2.8131 -3.2684 -3.6523 C 0 0 0 0 0 0 1.8172 18.7303 1.7112 H 0 0 0 0 0 0 0.1223 18.2841 2.0255 H 0 0 0 0 0 0 0.9428 19.4480 3.0588 H 0 0 0 0 0 0 2.2840 15.4717 4.7639 H 0 0 0 0 0 0 2.7264 13.1721 3.9562 H 0 0 0 0 0 0 1.6872 14.4104 -0.0504 H 0 0 0 0 0 0 1.2540 16.6561 0.7386 H 0 0 0 0 0 0 3.0338 12.5180 -0.4388 H 0 0 0 0 0 0 1.3343 12.1180 -0.1688 H 0 0 0 0 0 0 3.6125 10.2100 0.5553 H 0 0 0 0 0 0 2.8550 10.2287 -1.0408 H 0 0 0 0 0 0 -0.2754 8.0680 1.2465 H 0 0 0 0 0 0 -0.2645 5.5931 1.1683 H 0 0 0 0 0 0 3.7076 5.6706 -0.4995 H 0 0 0 0 0 0 3.7080 8.1147 -0.4318 H 0 0 0 0 0 0 1.6232 3.5753 1.2981 H 0 0 0 0 0 0 1.9124 0.1637 0.7079 H 0 0 0 0 0 0 2.1761 -2.8203 -0.2999 H 0 0 0 0 0 0 2.3666 -5.2846 -0.3364 H 0 0 0 0 0 0 2.8388 -6.4771 -2.4669 H 0 0 0 0 0 0 3.1236 -5.1968 -4.5792 H 0 0 0 0 0 0 2.9411 -2.7342 -4.5822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 10 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 46 1 0 0 0 11 47 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 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03977241 > 47.5883 > 0.000120831 > 1 $$$$ ZINC03977284 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 9.9305 6.8628 -3.5828 C 0 0 0 0 0 0 8.6153 6.3398 -3.4655 O 0 0 0 0 0 0 7.8757 6.6839 -2.3562 C 0 0 0 0 0 0 6.5813 6.1363 -2.2614 C 0 0 0 0 0 0 5.7511 6.4328 -1.1648 C 0 0 0 0 0 0 6.2116 7.2855 -0.1410 C 0 0 0 0 0 0 7.5057 7.8392 -0.2247 C 0 0 0 0 0 0 8.3334 7.5418 -1.3249 C 0 0 0 0 0 0 5.3767 7.5957 0.9557 N 0 0 0 0 0 0 4.8741 8.8006 1.2872 C 0 0 0 0 0 0 4.1588 8.7094 2.4173 N 0 0 0 0 0 0 4.2081 7.3810 2.8178 N 0 0 0 0 0 0 4.9547 6.7507 1.9088 C 0 0 0 0 0 0 5.3652 5.0357 1.9300 S 0 0 0 0 0 0 4.2187 4.4388 3.2234 C 0 0 0 0 0 0 3.8530 2.9647 3.0604 C 0 0 0 0 0 0 3.5746 2.2754 4.0386 O 0 0 0 0 0 0 3.8212 2.5156 1.7988 N 0 0 0 0 0 0 3.4479 1.2749 1.3924 N 0 0 0 0 0 0 3.2811 1.0711 0.1290 C 0 0 0 0 0 0 3.3020 2.1255 -0.9098 C 0 0 0 0 0 0 4.2030 1.9856 -1.9857 C 0 0 0 0 0 0 4.2837 2.9757 -2.9825 C 0 0 0 0 0 0 3.4582 4.1127 -2.9138 C 0 0 0 0 0 0 2.5414 4.2647 -1.8534 C 0 0 0 0 0 0 2.4530 3.2649 -0.8562 C 0 0 0 0 0 0 1.5456 3.4178 0.1574 O 0 0 0 0 0 0 1.6519 5.4993 -1.8070 C 0 0 0 0 0 0 2.0096 6.4714 -0.6986 C 0 0 0 0 0 0 2.0640 7.8044 -0.8410 C 0 0 0 0 0 0 5.0507 10.0589 0.5609 C 0 0 0 0 0 0 4.9525 10.1119 -0.8481 C 0 0 0 0 0 0 5.1340 11.3313 -1.5295 C 0 0 0 0 0 0 5.4102 12.5076 -0.8067 C 0 0 0 0 0 0 5.5013 12.4647 0.5978 C 0 0 0 0 0 0 5.3207 11.2445 1.2783 C 0 0 0 0 0 0 9.9234 7.9525 -3.6323 H 0 0 0 0 0 0 10.5628 6.5419 -2.7538 H 0 0 0 0 0 0 10.3832 6.4947 -4.5034 H 0 0 0 0 0 0 6.2234 5.4795 -3.0405 H 0 0 0 0 0 0 4.7629 6.0007 -1.1133 H 0 0 0 0 0 0 7.8682 8.4969 0.5524 H 0 0 0 0 0 0 9.3164 7.9860 -1.3535 H 0 0 0 0 0 0 3.2812 4.9935 3.1837 H 0 0 0 0 0 0 4.6547 4.6117 4.2076 H 0 0 0 0 0 0 4.0738 3.1669 1.0671 H 0 0 0 0 0 0 3.1111 0.0474 -0.2062 H 0 0 0 0 0 0 4.8504 1.1219 -2.0434 H 0 0 0 0 0 0 4.9827 2.8644 -3.7995 H 0 0 0 0 0 0 3.5295 4.8689 -3.6826 H 0 0 0 0 0 0 1.5729 2.7088 0.7893 H 0 0 0 0 0 0 1.6611 6.0114 -2.7697 H 0 0 0 0 0 0 0.6239 5.1704 -1.6483 H 0 0 0 0 0 0 2.2050 6.0374 0.2723 H 0 0 0 0 0 0 2.3048 8.4410 -0.0013 H 0 0 0 0 0 0 1.8643 8.2809 -1.7896 H 0 0 0 0 0 0 4.7314 9.2182 -1.4130 H 0 0 0 0 0 0 5.0581 11.3648 -2.6069 H 0 0 0 0 0 0 5.5469 13.4441 -1.3286 H 0 0 0 0 0 0 5.7067 13.3677 1.1547 H 0 0 0 0 0 0 5.3868 11.2155 2.3571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 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 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 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 28 1 0 0 0 26 27 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 2 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03977284 > 31.8303 > 0.000116348 > 1 $$$$ ZINC03977289 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.5751 8.1659 -3.5993 C 0 0 0 0 0 0 7.9875 7.3231 -2.5346 O 0 0 0 0 0 0 7.0297 6.5924 -1.8626 C 0 0 0 0 0 0 5.6516 6.6178 -2.1914 C 0 0 0 0 0 0 4.7285 5.8438 -1.4653 C 0 0 0 0 0 0 5.1656 5.0271 -0.4030 C 0 0 0 0 0 0 6.5345 5.0067 -0.0677 C 0 0 0 0 0 0 7.4734 5.7842 -0.7901 C 0 0 0 0 0 0 8.8244 5.8002 -0.5106 O 0 0 0 0 0 0 9.2915 5.0746 0.6167 C 0 0 0 0 0 0 4.2277 4.1991 0.3554 C 0 0 0 0 0 0 4.2749 4.0878 1.6902 N 0 0 0 0 0 0 3.2534 3.2225 2.0569 N 0 0 0 0 0 0 2.6571 2.8536 0.9211 C 0 0 0 0 0 0 3.2317 3.4394 -0.1407 N 0 0 0 0 0 0 2.8894 3.2523 -1.4982 C 0 0 0 0 0 0 3.7916 2.6064 -2.3708 C 0 0 0 0 0 0 3.4572 2.4330 -3.7278 C 0 0 0 0 0 0 2.2222 2.9028 -4.2156 C 0 0 0 0 0 0 1.3202 3.5474 -3.3468 C 0 0 0 0 0 0 1.6526 3.7237 -1.9897 C 0 0 0 0 0 0 1.3047 1.7253 0.7997 S 0 0 0 0 0 0 1.0471 1.3876 2.5778 C 0 0 0 0 0 0 -0.0892 0.4114 2.8834 C 0 0 0 0 0 0 -0.4307 0.2208 4.0484 O 0 0 0 0 0 0 -0.6636 -0.2021 1.8396 N 0 0 0 0 0 0 -1.6777 -1.0981 1.9268 N 0 0 0 0 0 0 -2.1600 -1.5914 0.8409 C 0 0 0 0 0 0 -1.7623 -1.2614 -0.5200 C 0 0 0 0 0 0 -2.1739 -1.9641 -1.5979 C 0 0 0 0 0 0 -2.9777 -3.1980 -1.6533 C 0 0 0 0 0 0 -2.6878 -4.3177 -0.8411 C 0 0 0 0 0 0 -3.4793 -5.4802 -0.9177 C 0 0 0 0 0 0 -4.5660 -5.5348 -1.8107 C 0 0 0 0 0 0 -4.8563 -4.4271 -2.6294 C 0 0 0 0 0 0 -4.0629 -3.2657 -2.5515 C 0 0 0 0 0 0 6.8791 8.9320 -3.2552 H 0 0 0 0 0 0 8.4465 8.6747 -4.0115 H 0 0 0 0 0 0 7.1161 7.5934 -4.4063 H 0 0 0 0 0 0 5.2754 7.2261 -2.9989 H 0 0 0 0 0 0 3.6818 5.8839 -1.7281 H 0 0 0 0 0 0 6.8414 4.3785 0.7546 H 0 0 0 0 0 0 10.3652 5.2289 0.7226 H 0 0 0 0 0 0 8.8174 5.4175 1.5375 H 0 0 0 0 0 0 9.1233 4.0034 0.4988 H 0 0 0 0 0 0 4.7426 2.2454 -2.0051 H 0 0 0 0 0 0 4.1494 1.9395 -4.3951 H 0 0 0 0 0 0 1.9667 2.7681 -5.2574 H 0 0 0 0 0 0 0.3726 3.9068 -3.7219 H 0 0 0 0 0 0 0.9557 4.2199 -1.3290 H 0 0 0 0 0 0 0.8401 2.3249 3.0953 H 0 0 0 0 0 0 1.9648 0.9825 3.0055 H 0 0 0 0 0 0 -0.3313 0.0071 0.9089 H 0 0 0 0 0 0 -2.9665 -2.3216 0.9097 H 0 0 0 0 0 0 -1.1348 -0.4006 -0.6921 H 0 0 0 0 0 0 -1.8495 -1.6047 -2.5645 H 0 0 0 0 0 0 -1.8467 -4.2966 -0.1633 H 0 0 0 0 0 0 -3.2496 -6.3319 -0.2938 H 0 0 0 0 0 0 -5.1735 -6.4265 -1.8705 H 0 0 0 0 0 0 -5.6882 -4.4674 -3.3176 H 0 0 0 0 0 0 -4.2962 -2.4199 -3.1822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03977289 > 28.5244 > 0.000112178 > 1 $$$$ ZINC03977292 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.5405 -9.1681 -1.1066 C 0 0 0 0 0 0 -6.1209 -8.4757 -0.0120 O 0 0 0 0 0 0 -5.4063 -7.4521 0.5748 C 0 0 0 0 0 0 -4.1283 -7.0331 0.1288 C 0 0 0 0 0 0 -3.4563 -5.9783 0.7726 C 0 0 0 0 0 0 -4.0508 -5.3202 1.8681 C 0 0 0 0 0 0 -5.3179 -5.7409 2.3198 C 0 0 0 0 0 0 -6.0032 -6.8040 1.6811 C 0 0 0 0 0 0 -7.2461 -7.2546 2.0756 O 0 0 0 0 0 0 -7.8326 -6.6920 3.2397 C 0 0 0 0 0 0 -3.3801 -4.2085 2.5427 C 0 0 0 0 0 0 -3.3528 -4.0806 3.8765 N 0 0 0 0 0 0 -2.6480 -2.9173 4.1535 N 0 0 0 0 0 0 -2.3010 -2.4059 2.9705 C 0 0 0 0 0 0 -2.7344 -3.1782 1.9623 N 0 0 0 0 0 0 -2.5841 -2.9284 0.5803 C 0 0 0 0 0 0 -3.7160 -2.6377 -0.2114 C 0 0 0 0 0 0 -3.5684 -2.4032 -1.5922 C 0 0 0 0 0 0 -2.2916 -2.4577 -2.1845 C 0 0 0 0 0 0 -1.1607 -2.7475 -1.3965 C 0 0 0 0 0 0 -1.3054 -2.9839 -0.0157 C 0 0 0 0 0 0 -1.4130 -0.8986 2.7330 S 0 0 0 0 0 0 -1.0730 -0.4837 4.4804 C 0 0 0 0 0 0 -0.2747 0.8040 4.6844 C 0 0 0 0 0 0 0.1756 1.0702 5.7962 O 0 0 0 0 0 0 -0.1093 1.5947 3.6141 N 0 0 0 0 0 0 0.5698 2.7667 3.6188 N 0 0 0 0 0 0 0.6546 3.3867 2.4996 C 0 0 0 0 0 0 1.3387 4.6491 2.3465 C 0 0 0 0 0 0 1.5193 5.2526 1.1516 C 0 0 0 0 0 0 1.1699 4.7589 -0.1916 C 0 0 0 0 0 0 1.5652 3.4775 -0.6373 C 0 0 0 0 0 0 1.2153 3.0305 -1.9264 C 0 0 0 0 0 0 0.4713 3.8643 -2.7826 C 0 0 0 0 0 0 0.0834 5.1465 -2.3495 C 0 0 0 0 0 0 0.4352 5.5918 -1.0602 C 0 0 0 0 0 0 -6.2256 -9.9468 -1.4417 H 0 0 0 0 0 0 -5.3622 -8.5011 -1.9510 H 0 0 0 0 0 0 -4.6057 -9.6525 -0.8219 H 0 0 0 0 0 0 -3.6393 -7.5071 -0.7077 H 0 0 0 0 0 0 -2.4798 -5.6801 0.4208 H 0 0 0 0 0 0 -5.7472 -5.2249 3.1651 H 0 0 0 0 0 0 -8.7828 -7.1877 3.4378 H 0 0 0 0 0 0 -7.1982 -6.8343 4.1157 H 0 0 0 0 0 0 -8.0375 -5.6287 3.1086 H 0 0 0 0 0 0 -4.6998 -2.5969 0.2348 H 0 0 0 0 0 0 -4.4360 -2.1822 -2.1975 H 0 0 0 0 0 0 -2.1802 -2.2771 -3.2445 H 0 0 0 0 0 0 -0.1816 -2.7889 -1.8519 H 0 0 0 0 0 0 -0.4332 -3.2067 0.5826 H 0 0 0 0 0 0 -0.5231 -1.3038 4.9436 H 0 0 0 0 0 0 -2.0156 -0.3864 5.0201 H 0 0 0 0 0 0 -0.5041 1.2964 2.7331 H 0 0 0 0 0 0 0.1938 2.9939 1.5924 H 0 0 0 0 0 0 1.6988 5.1329 3.2432 H 0 0 0 0 0 0 2.0146 6.2136 1.1602 H 0 0 0 0 0 0 2.1529 2.8375 0.0049 H 0 0 0 0 0 0 1.5244 2.0509 -2.2609 H 0 0 0 0 0 0 0.2043 3.5241 -3.7729 H 0 0 0 0 0 0 -0.4830 5.7907 -3.0065 H 0 0 0 0 0 0 0.1323 6.5770 -0.7356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03977292 > 29.2653 > 0.000108847 > 1 $$$$ ZINC03977303 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.4594 -0.0624 -1.1953 C 0 0 0 0 0 0 -0.2922 1.3906 -1.0330 N 0 0 0 0 0 0 -1.1652 2.1545 -0.3465 C 0 0 0 0 0 0 -2.1743 1.6983 0.1966 O 0 0 0 0 0 0 -0.7854 3.5600 -0.3198 C 0 0 0 0 0 0 -1.5318 4.4972 0.3070 C 0 0 0 0 0 0 -1.2730 5.9428 0.4525 C 0 0 0 0 0 0 0.0240 6.4959 0.4861 C 0 0 0 0 0 0 0.2082 7.8860 0.5876 C 0 0 0 0 0 0 -0.9048 8.7579 0.6600 C 0 0 0 0 0 0 -2.2097 8.2168 0.6353 C 0 0 0 0 0 0 -2.3800 6.8131 0.5285 C 0 0 0 0 0 0 -3.2588 9.1105 0.7152 O 0 0 0 0 0 0 -4.5832 8.6090 0.6265 C 0 0 0 0 0 0 -0.7972 10.1297 0.7575 O 0 0 0 0 0 0 0.4935 10.7192 0.6717 C 0 0 0 0 0 0 0.4415 12.2359 0.7451 C 0 0 0 0 0 0 1.5508 12.9947 0.3150 C 0 0 0 0 0 0 1.5209 14.4017 0.3912 C 0 0 0 0 0 0 0.3840 15.0560 0.9017 C 0 0 0 0 0 0 -0.7230 14.3041 1.3373 C 0 0 0 0 0 0 -0.6945 12.8972 1.2617 C 0 0 0 0 0 0 0.3562 16.4074 0.9761 F 0 0 0 0 0 0 0.6910 3.7840 -1.2518 S 0 0 0 0 0 0 0.8145 2.0162 -1.6004 C 0 0 0 0 0 0 1.7170 1.3445 -2.2426 N 0 0 0 0 0 0 2.7834 2.0946 -2.7346 C 0 0 0 0 0 0 2.7241 2.6595 -4.0270 C 0 0 0 0 0 0 3.7833 3.4605 -4.4983 C 0 0 0 0 0 0 4.9186 3.6989 -3.6932 C 0 0 0 0 0 0 4.9878 3.1024 -2.4156 C 0 0 0 0 0 0 3.9317 2.3006 -1.9398 C 0 0 0 0 0 0 6.0358 4.5788 -4.1869 C 0 0 0 0 0 0 7.0182 4.7776 -3.4373 O 0 0 0 0 0 0 0.3775 -0.5940 -0.7405 H 0 0 0 0 0 0 -1.3731 -0.4446 -0.7385 H 0 0 0 0 0 0 -0.4934 -0.3270 -2.2531 H 0 0 0 0 0 0 -2.4228 4.1541 0.8160 H 0 0 0 0 0 0 0.9002 5.8674 0.4531 H 0 0 0 0 0 0 1.2216 8.2555 0.6084 H 0 0 0 0 0 0 -3.3661 6.3777 0.4962 H 0 0 0 0 0 0 -5.2855 9.4408 0.6781 H 0 0 0 0 0 0 -4.7522 8.0937 -0.3200 H 0 0 0 0 0 0 -4.8101 7.9348 1.4534 H 0 0 0 0 0 0 1.1212 10.3671 1.4915 H 0 0 0 0 0 0 0.9689 10.4333 -0.2683 H 0 0 0 0 0 0 2.4271 12.4985 -0.0771 H 0 0 0 0 0 0 2.3686 14.9821 0.0588 H 0 0 0 0 0 0 -1.5933 14.8088 1.7289 H 0 0 0 0 0 0 -1.5484 12.3266 1.5985 H 0 0 0 0 0 0 1.8636 2.4983 -4.6585 H 0 0 0 0 0 0 3.7367 3.9091 -5.4805 H 0 0 0 0 0 0 5.8623 3.2765 -1.8049 H 0 0 0 0 0 0 4.0057 1.8609 -0.9568 H 0 0 0 0 0 0 5.9386 5.0904 -5.3249 O 0 5 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 25 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 24 1 0 0 0 6 7 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 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 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 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03977303 > 21.4556 > 6.05928e-05 > 1 $$$$ ZINC03977304 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.4549 8.0864 1.9890 C 0 0 0 0 0 0 4.3273 7.5937 0.6073 N 0 0 0 0 0 0 4.8437 8.2480 -0.4528 C 0 0 0 0 0 0 5.4390 9.3195 -0.3329 O 0 0 0 0 0 0 4.5966 7.5499 -1.7135 C 0 0 0 0 0 0 4.9859 7.9148 -2.9564 C 0 0 0 0 0 0 5.8581 9.0163 -3.4011 C 0 0 0 0 0 0 7.0838 9.3087 -2.7712 C 0 0 0 0 0 0 7.8906 10.3635 -3.2331 C 0 0 0 0 0 0 7.4890 11.1441 -4.3447 C 0 0 0 0 0 0 6.2667 10.8520 -4.9912 C 0 0 0 0 0 0 5.4625 9.7867 -4.5127 C 0 0 0 0 0 0 5.9276 11.6400 -6.0728 O 0 0 0 0 0 0 4.6859 11.4034 -6.7182 C 0 0 0 0 0 0 8.2284 12.1927 -4.8515 O 0 0 0 0 0 0 9.4498 12.5383 -4.2134 C 0 0 0 0 0 0 10.1408 13.7156 -4.8815 C 0 0 0 0 0 0 9.7354 14.1681 -6.1568 C 0 0 0 0 0 0 10.3940 15.2543 -6.7668 C 0 0 0 0 0 0 11.4623 15.8910 -6.1080 C 0 0 0 0 0 0 11.8734 15.4413 -4.8392 C 0 0 0 0 0 0 11.2156 14.3551 -4.2279 C 0 0 0 0 0 0 12.0955 16.9339 -6.6941 F 0 0 0 0 0 0 3.6205 6.1219 -1.4108 S 0 0 0 0 0 0 3.6235 6.4167 0.3703 C 0 0 0 0 0 0 3.1008 5.7352 1.3401 N 0 0 0 0 0 0 2.4213 4.5776 0.9666 C 0 0 0 0 0 0 3.1056 3.3456 0.8845 C 0 0 0 0 0 0 2.4248 2.1840 0.4694 C 0 0 0 0 0 0 1.0522 2.2328 0.1423 C 0 0 0 0 0 0 0.3657 3.4613 0.2561 C 0 0 0 0 0 0 1.0418 4.6258 0.6707 C 0 0 0 0 0 0 0.3326 0.9949 -0.3223 C 0 0 0 0 0 0 0.9767 -0.0742 -0.4150 O 0 0 0 0 0 0 4.9408 7.3389 2.6177 H 0 0 0 0 0 0 5.0407 9.0027 2.0699 H 0 0 0 0 0 0 3.4703 8.2938 2.4101 H 0 0 0 0 0 0 4.6746 7.2605 -3.7580 H 0 0 0 0 0 0 7.4132 8.7252 -1.9241 H 0 0 0 0 0 0 8.8150 10.5514 -2.7109 H 0 0 0 0 0 0 4.5243 9.5429 -4.9857 H 0 0 0 0 0 0 4.6459 10.4030 -7.1511 H 0 0 0 0 0 0 3.8481 11.5364 -6.0324 H 0 0 0 0 0 0 4.5623 12.1187 -7.5311 H 0 0 0 0 0 0 9.2607 12.7975 -3.1703 H 0 0 0 0 0 0 10.1358 11.6902 -4.2352 H 0 0 0 0 0 0 8.9163 13.6849 -6.6710 H 0 0 0 0 0 0 10.0812 15.6007 -7.7404 H 0 0 0 0 0 0 12.6943 15.9325 -4.3386 H 0 0 0 0 0 0 11.5367 14.0141 -3.2545 H 0 0 0 0 0 0 4.1558 3.2831 1.1261 H 0 0 0 0 0 0 2.9465 1.2407 0.3920 H 0 0 0 0 0 0 -0.6874 3.4948 0.0155 H 0 0 0 0 0 0 0.4955 5.5536 0.7469 H 0 0 0 0 0 0 -0.8829 1.0796 -0.6088 O 0 5 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 25 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 24 1 0 0 0 6 7 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 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 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 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03977304 > 26.3269 > 0.000158114 > 1 $$$$ ZINC03977345 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.3707 -3.7019 3.6732 C 0 0 0 0 0 0 -3.2237 -2.3493 2.9665 C 0 0 0 0 0 0 -4.3451 -2.0821 1.9567 C 0 0 0 0 0 0 -4.1273 -0.8032 1.3811 O 0 0 0 0 0 0 -4.9954 -0.3634 0.4075 C 0 0 0 0 0 0 -4.7278 0.8984 -0.1563 C 0 0 0 0 0 0 -5.5567 1.4283 -1.1631 C 0 0 0 0 0 0 -6.6641 0.6912 -1.6403 C 0 0 0 0 0 0 -6.9489 -0.5628 -1.0619 C 0 0 0 0 0 0 -6.1224 -1.0903 -0.0494 C 0 0 0 0 0 0 -7.5381 1.2053 -2.7154 C 0 0 0 0 0 0 -7.1444 1.7063 -3.8374 N 0 0 0 0 0 0 -5.8214 1.6977 -4.1375 N 0 0 0 0 0 0 -5.2571 2.2503 -5.2210 C 0 0 0 0 0 0 -5.8947 2.7994 -6.1168 O 0 0 0 0 0 0 -3.7330 2.1598 -5.3098 C 0 0 0 0 0 0 -2.9244 1.8234 -3.7058 S 0 0 0 0 0 0 -1.2643 1.5929 -4.2503 C 0 0 0 0 0 0 -0.8153 1.8214 -5.4857 N 0 0 0 0 0 0 0.5440 1.5374 -5.4545 N 0 0 0 0 0 0 0.8310 1.1449 -4.2047 C 0 0 0 0 0 0 -0.2795 1.1731 -3.4423 N 0 0 0 0 0 0 -0.3907 0.8718 -2.0665 C 0 0 0 0 0 0 0.2459 1.6883 -1.1092 C 0 0 0 0 0 0 0.1337 1.3896 0.2627 C 0 0 0 0 0 0 -0.6183 0.2683 0.6937 C 0 0 0 0 0 0 -1.2459 -0.5424 -0.2722 C 0 0 0 0 0 0 -1.1368 -0.2477 -1.6437 C 0 0 0 0 0 0 -0.7801 -0.0968 2.0111 O 0 0 0 0 0 0 -0.2627 0.7635 3.0146 C 0 0 0 0 0 0 2.1804 0.7675 -3.7813 C 0 0 0 0 0 0 2.4026 -0.3561 -2.9532 C 0 0 0 0 0 0 3.7083 -0.6941 -2.5464 C 0 0 0 0 0 0 4.8020 0.0857 -2.9686 C 0 0 0 0 0 0 4.5898 1.2017 -3.8006 C 0 0 0 0 0 0 3.2836 1.5397 -4.2058 C 0 0 0 0 0 0 -2.5571 -3.8595 4.3816 H 0 0 0 0 0 0 -4.3085 -3.7581 4.2269 H 0 0 0 0 0 0 -3.3522 -4.5249 2.9582 H 0 0 0 0 0 0 -2.2610 -2.3104 2.4558 H 0 0 0 0 0 0 -3.2072 -1.5500 3.7082 H 0 0 0 0 0 0 -5.3133 -2.1083 2.4593 H 0 0 0 0 0 0 -4.3369 -2.8528 1.1843 H 0 0 0 0 0 0 -3.8747 1.4642 0.1906 H 0 0 0 0 0 0 -5.3350 2.4065 -1.5666 H 0 0 0 0 0 0 -7.7986 -1.1367 -1.4038 H 0 0 0 0 0 0 -6.3731 -2.0574 0.3586 H 0 0 0 0 0 0 -8.6134 1.1388 -2.5457 H 0 0 0 0 0 0 -5.2129 1.2765 -3.4488 H 0 0 0 0 0 0 -3.3455 3.0926 -5.7207 H 0 0 0 0 0 0 -3.4836 1.3688 -6.0175 H 0 0 0 0 0 0 0.8231 2.5465 -1.4225 H 0 0 0 0 0 0 0.6363 2.0361 0.9655 H 0 0 0 0 0 0 -1.8269 -1.3951 0.0479 H 0 0 0 0 0 0 -1.6333 -0.8806 -2.3650 H 0 0 0 0 0 0 -0.5209 0.3654 3.9958 H 0 0 0 0 0 0 0.8246 0.8292 2.9608 H 0 0 0 0 0 0 -0.6908 1.7643 2.9418 H 0 0 0 0 0 0 1.5735 -0.9683 -2.6304 H 0 0 0 0 0 0 3.8711 -1.5544 -1.9130 H 0 0 0 0 0 0 5.8041 -0.1750 -2.6592 H 0 0 0 0 0 0 5.4284 1.7976 -4.1312 H 0 0 0 0 0 0 3.1244 2.3950 -4.8478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 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 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 21 31 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03977345 > 29.9016 > 0.000104973 > 1 $$$$ ZINC03977364 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.1799 -3.6527 2.8529 C 0 0 0 0 0 0 -2.6558 -2.3252 3.4180 C 0 0 0 0 0 0 -3.7368 -2.3097 4.3244 C 0 0 0 0 0 0 -4.1927 -1.0954 4.8710 C 0 0 0 0 0 0 -3.5672 0.1146 4.5194 C 0 0 0 0 0 0 -2.4885 0.1115 3.6161 C 0 0 0 0 0 0 -2.0296 -1.1032 3.0560 C 0 0 0 0 0 0 -0.9532 -1.0710 2.1145 N 0 0 0 0 0 0 0.3156 -1.1693 2.6018 C 0 0 0 0 0 0 0.5891 -1.2899 3.8003 O 0 0 0 0 0 0 1.4237 -1.1336 1.5902 C 0 0 0 0 0 0 2.7784 -1.2361 1.9756 C 0 0 0 0 0 0 3.7931 -1.1999 0.9996 C 0 0 0 0 0 0 3.4544 -1.0614 -0.3601 C 0 0 0 0 0 0 2.1032 -0.9591 -0.7442 C 0 0 0 0 0 0 1.0833 -0.9947 0.2283 C 0 0 0 0 0 0 -0.2499 -0.8912 -0.1763 N 0 0 0 0 0 0 -1.1938 -0.9264 0.7167 C 0 0 0 0 0 0 -2.9732 -0.7990 0.3036 S 0 0 0 0 0 0 -2.9194 -0.6442 -1.5114 C 0 0 0 0 0 0 -4.2895 -0.5392 -2.1829 C 0 0 0 0 0 0 -4.3554 -0.4692 -3.4080 O 0 0 0 0 0 0 -5.3701 -0.5278 -1.3885 N 0 0 0 0 0 0 -6.6512 -0.4439 -1.8226 N 0 0 0 0 0 0 -7.5965 -0.4640 -0.9496 C 0 0 0 0 0 0 -7.4494 -0.6095 0.4909 C 0 0 0 0 0 0 -8.4651 -0.4094 1.3598 C 0 0 0 0 0 0 -9.8392 0.0706 1.1075 C 0 0 0 0 0 0 -10.0776 1.2004 0.2924 C 0 0 0 0 0 0 -11.3885 1.6506 0.0547 C 0 0 0 0 0 0 -12.4747 0.9751 0.6368 C 0 0 0 0 0 0 -12.2486 -0.1444 1.4592 C 0 0 0 0 0 0 -10.9304 -0.6064 1.7054 C 0 0 0 0 0 0 -10.6425 -1.6967 2.5017 O 0 0 0 0 0 0 -11.7198 -2.4009 3.1013 C 0 0 0 0 0 0 -1.1400 -3.8309 3.1287 H 0 0 0 0 0 0 -2.7717 -4.4840 3.2368 H 0 0 0 0 0 0 -2.2581 -3.6610 1.7659 H 0 0 0 0 0 0 -4.2217 -3.2317 4.6116 H 0 0 0 0 0 0 -5.0186 -1.0937 5.5678 H 0 0 0 0 0 0 -3.9124 1.0452 4.9460 H 0 0 0 0 0 0 -2.0142 1.0467 3.3548 H 0 0 0 0 0 0 3.0392 -1.3424 3.0197 H 0 0 0 0 0 0 4.8298 -1.2782 1.2947 H 0 0 0 0 0 0 4.2314 -1.0332 -1.1102 H 0 0 0 0 0 0 1.8521 -0.8527 -1.7900 H 0 0 0 0 0 0 -2.3369 0.2379 -1.7784 H 0 0 0 0 0 0 -2.4001 -1.5076 -1.9282 H 0 0 0 0 0 0 -5.2526 -0.5839 -0.3869 H 0 0 0 0 0 0 -8.6291 -0.3862 -1.2906 H 0 0 0 0 0 0 -6.5012 -0.9243 0.8985 H 0 0 0 0 0 0 -8.2534 -0.5935 2.4040 H 0 0 0 0 0 0 -9.2504 1.7403 -0.1443 H 0 0 0 0 0 0 -11.5595 2.5163 -0.5690 H 0 0 0 0 0 0 -13.4832 1.3186 0.4576 H 0 0 0 0 0 0 -13.1085 -0.6320 1.8911 H 0 0 0 0 0 0 -12.2883 -1.7604 3.7768 H 0 0 0 0 0 0 -12.3893 -2.8212 2.3496 H 0 0 0 0 0 0 -11.3242 -3.2292 3.6889 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03977364 > 39.077 > 0.00013026 > 1 $$$$ ZINC03977366 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.1868 -0.4569 0.6690 C 0 0 0 0 0 0 -5.0547 0.4852 0.6191 N 0 0 0 0 0 0 -4.2976 0.5695 -0.4950 C 0 0 0 0 0 0 -4.6018 0.0405 -1.5671 O 0 0 0 0 0 0 -3.0698 1.3202 -0.2881 C 0 0 0 0 0 0 -2.1656 1.5125 -1.2742 C 0 0 0 0 0 0 -0.9018 2.2695 -1.2278 C 0 0 0 0 0 0 -0.7267 3.4192 -0.4305 C 0 0 0 0 0 0 0.5079 4.0923 -0.4078 C 0 0 0 0 0 0 1.5980 3.6250 -1.1816 C 0 0 0 0 0 0 1.4353 2.4724 -1.9825 C 0 0 0 0 0 0 0.1843 1.8056 -1.9972 C 0 0 0 0 0 0 2.5305 2.0605 -2.7151 O 0 0 0 0 0 0 2.4137 0.8856 -3.5028 C 0 0 0 0 0 0 2.8357 4.2330 -1.2079 O 0 0 0 0 0 0 3.0513 5.3828 -0.3989 C 0 0 0 0 0 0 4.4651 5.9262 -0.5193 C 0 0 0 0 0 0 5.4472 5.2437 -1.2719 C 0 0 0 0 0 0 6.7548 5.7596 -1.3678 C 0 0 0 0 0 0 7.0885 6.9597 -0.7105 C 0 0 0 0 0 0 6.1131 7.6418 0.0427 C 0 0 0 0 0 0 4.8058 7.1271 0.1391 C 0 0 0 0 0 0 3.8784 7.7928 0.8683 F 0 0 0 0 0 0 -2.9627 1.8058 1.3960 S 0 0 0 0 0 0 -4.6256 1.2160 1.7440 C 0 0 0 0 0 0 -5.2626 1.4892 2.8441 N 0 0 0 0 0 0 -6.6013 1.1703 3.0632 C 0 0 0 0 0 0 -7.6279 1.9778 2.5262 C 0 0 0 0 0 0 -8.9776 1.6528 2.7607 C 0 0 0 0 0 0 -9.3046 0.5249 3.5390 C 0 0 0 0 0 0 -8.2879 -0.2778 4.1009 C 0 0 0 0 0 0 -6.9378 0.0653 3.8734 C 0 0 0 0 0 0 -8.6368 -1.4876 4.9241 C 0 0 0 0 0 0 -7.7083 -2.1959 5.3743 O 0 0 0 0 0 0 -6.1862 -1.1763 -0.1508 H 0 0 0 0 0 0 -6.1603 -1.0575 1.5783 H 0 0 0 0 0 0 -7.1392 0.0696 0.6218 H 0 0 0 0 0 0 -2.4058 1.1079 -2.2489 H 0 0 0 0 0 0 -1.5419 3.8136 0.1563 H 0 0 0 0 0 0 0.5895 4.9703 0.2135 H 0 0 0 0 0 0 0.0354 0.9203 -2.5954 H 0 0 0 0 0 0 1.6532 0.9984 -4.2766 H 0 0 0 0 0 0 3.3635 0.6920 -4.0009 H 0 0 0 0 0 0 2.1807 0.0148 -2.8884 H 0 0 0 0 0 0 2.3580 6.1741 -0.6883 H 0 0 0 0 0 0 2.8724 5.1410 0.6499 H 0 0 0 0 0 0 5.2004 4.3211 -1.7785 H 0 0 0 0 0 0 7.5002 5.2320 -1.9458 H 0 0 0 0 0 0 8.0908 7.3561 -0.7827 H 0 0 0 0 0 0 6.3626 8.5616 0.5503 H 0 0 0 0 0 0 -7.3844 2.8441 1.9304 H 0 0 0 0 0 0 -9.7652 2.2628 2.3460 H 0 0 0 0 0 0 -10.3375 0.2617 3.7194 H 0 0 0 0 0 0 -6.1660 -0.5503 4.3137 H 0 0 0 0 0 0 -9.8443 -1.7513 5.1211 O 0 5 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 25 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 24 1 0 0 0 6 7 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 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 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 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03977366 > 30.5986 > 6.76047e-05 > 1 $$$$ ZINC03977368 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4882 -0.1050 1.2589 C 0 0 0 0 0 0 0.2815 1.3462 1.1265 N 0 0 0 0 0 0 1.1428 2.1479 0.4693 C 0 0 0 0 0 0 2.1807 1.7339 -0.0538 O 0 0 0 0 0 0 0.7174 3.5396 0.4548 C 0 0 0 0 0 0 1.4359 4.5086 -0.1541 C 0 0 0 0 0 0 1.1149 5.9412 -0.2889 C 0 0 0 0 0 0 -0.2050 6.4247 -0.4042 C 0 0 0 0 0 0 -0.4547 7.8048 -0.5070 C 0 0 0 0 0 0 0.6138 8.7340 -0.4923 C 0 0 0 0 0 0 1.9404 8.2618 -0.3752 C 0 0 0 0 0 0 2.1772 6.8677 -0.2750 C 0 0 0 0 0 0 2.9437 9.2105 -0.3637 O 0 0 0 0 0 0 4.2874 8.7718 -0.2408 C 0 0 0 0 0 0 0.4446 10.0995 -0.5864 O 0 0 0 0 0 0 -0.8741 10.6191 -0.7109 C 0 0 0 0 0 0 -0.8906 12.1372 -0.7764 C 0 0 0 0 0 0 0.2322 12.8900 -0.3653 C 0 0 0 0 0 0 0.2023 14.2978 -0.4149 C 0 0 0 0 0 0 -0.9529 14.9615 -0.8714 C 0 0 0 0 0 0 -2.0767 14.2151 -1.2763 C 0 0 0 0 0 0 -2.0478 12.8079 -1.2276 C 0 0 0 0 0 0 -3.1382 12.1066 -1.6179 F 0 0 0 0 0 0 -0.7715 3.7067 1.3772 S 0 0 0 0 0 0 -0.8499 1.9284 1.6938 C 0 0 0 0 0 0 -1.7247 1.2119 2.3286 N 0 0 0 0 0 0 -2.8529 1.8665 2.8282 C 0 0 0 0 0 0 -3.0974 1.8528 4.2171 C 0 0 0 0 0 0 -4.2254 2.5092 4.7469 C 0 0 0 0 0 0 -5.1164 3.1835 3.8886 C 0 0 0 0 0 0 -4.8960 3.1933 2.4946 C 0 0 0 0 0 0 -3.7766 2.5124 1.9728 C 0 0 0 0 0 0 -5.8302 3.9292 1.5740 C 0 0 0 0 0 0 -5.5591 3.9667 0.3522 O 0 0 0 0 0 0 1.4027 -0.4560 0.7794 H 0 0 0 0 0 0 0.5451 -0.3877 2.3108 H 0 0 0 0 0 0 -0.3422 -0.6489 0.8063 H 0 0 0 0 0 0 2.3420 4.2063 -0.6620 H 0 0 0 0 0 0 -1.0462 5.7476 -0.4367 H 0 0 0 0 0 0 -1.4831 8.1202 -0.5971 H 0 0 0 0 0 0 3.1795 6.4818 -0.1782 H 0 0 0 0 0 0 4.4490 8.2408 0.6982 H 0 0 0 0 0 0 4.5755 8.1312 -1.0754 H 0 0 0 0 0 0 4.9490 9.6379 -0.2472 H 0 0 0 0 0 0 -1.3396 10.2262 -1.6163 H 0 0 0 0 0 0 -1.4821 10.3147 0.1425 H 0 0 0 0 0 0 1.1205 12.3864 -0.0108 H 0 0 0 0 0 0 1.0662 14.8656 -0.1005 H 0 0 0 0 0 0 -0.9790 16.0407 -0.9092 H 0 0 0 0 0 0 -2.9674 14.7164 -1.6243 H 0 0 0 0 0 0 -2.4165 1.3425 4.8814 H 0 0 0 0 0 0 -4.4087 2.5035 5.8103 H 0 0 0 0 0 0 -5.9787 3.7011 4.2852 H 0 0 0 0 0 0 -3.6317 2.5164 0.9016 H 0 0 0 0 0 0 -6.8360 4.4911 2.0620 O 0 5 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 25 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 24 1 0 0 0 6 7 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 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 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 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03977368 > 19.8502 > 7.50925e-05 > 1 $$$$ ZINC03977369 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.4262 -5.0295 -5.0835 C 0 0 0 0 0 0 3.1992 -3.7434 -5.7638 N 0 0 0 0 0 0 2.5565 -2.7123 -5.1785 C 0 0 0 0 0 0 2.0776 -2.7982 -4.0467 O 0 0 0 0 0 0 2.4849 -1.5366 -6.0435 C 0 0 0 0 0 0 1.9475 -0.3279 -5.7610 C 0 0 0 0 0 0 1.4043 0.2061 -4.4993 C 0 0 0 0 0 0 2.0635 0.0424 -3.2650 C 0 0 0 0 0 0 1.5142 0.5755 -2.0855 C 0 0 0 0 0 0 0.2934 1.2929 -2.1199 C 0 0 0 0 0 0 -0.3706 1.4727 -3.3545 C 0 0 0 0 0 0 0.1945 0.9277 -4.5352 C 0 0 0 0 0 0 -1.5539 2.1837 -3.3307 O 0 0 0 0 0 0 -2.2486 2.3789 -4.5527 C 0 0 0 0 0 0 -0.3036 1.8432 -1.0048 O 0 0 0 0 0 0 0.3162 1.6618 0.2623 C 0 0 0 0 0 0 -0.4652 2.3085 1.3938 C 0 0 0 0 0 0 -1.6878 2.9737 1.1489 C 0 0 0 0 0 0 -2.3995 3.5668 2.2104 C 0 0 0 0 0 0 -1.8936 3.4978 3.5229 C 0 0 0 0 0 0 -0.6759 2.8350 3.7714 C 0 0 0 0 0 0 0.0364 2.2419 2.7112 C 0 0 0 0 0 0 1.2059 1.6076 2.9659 F 0 0 0 0 0 0 3.1682 -1.9237 -7.6134 S 0 0 0 0 0 0 3.6381 -3.5831 -7.0756 C 0 0 0 0 0 0 4.2451 -4.5432 -7.7011 N 0 0 0 0 0 0 4.6743 -4.2920 -9.0061 C 0 0 0 0 0 0 4.1449 -5.0615 -10.0627 C 0 0 0 0 0 0 4.5568 -4.8268 -11.3889 C 0 0 0 0 0 0 5.5032 -3.8203 -11.6651 C 0 0 0 0 0 0 6.0562 -3.0523 -10.6178 C 0 0 0 0 0 0 5.6526 -3.3105 -9.2910 C 0 0 0 0 0 0 7.0533 -1.9645 -10.9082 C 0 0 0 0 0 0 7.4812 -1.2749 -9.9550 O 0 0 0 0 0 0 3.0885 -5.0363 -4.0465 H 0 0 0 0 0 0 2.8997 -5.8312 -5.6026 H 0 0 0 0 0 0 4.4896 -5.2732 -5.0735 H 0 0 0 0 0 0 1.9848 0.4004 -6.5583 H 0 0 0 0 0 0 2.9982 -0.4969 -3.2148 H 0 0 0 0 0 0 2.0544 0.4163 -1.1658 H 0 0 0 0 0 0 -0.2907 1.0474 -5.4909 H 0 0 0 0 0 0 -1.6471 2.9418 -5.2677 H 0 0 0 0 0 0 -2.5475 1.4288 -4.9975 H 0 0 0 0 0 0 -3.1553 2.9526 -4.3620 H 0 0 0 0 0 0 0.4104 0.5971 0.4821 H 0 0 0 0 0 0 1.3171 2.0962 0.2517 H 0 0 0 0 0 0 -2.0838 3.0312 0.1446 H 0 0 0 0 0 0 -3.3335 4.0739 2.0144 H 0 0 0 0 0 0 -2.4382 3.9521 4.3378 H 0 0 0 0 0 0 -0.2823 2.7781 4.7752 H 0 0 0 0 0 0 3.4166 -5.8319 -9.8592 H 0 0 0 0 0 0 4.1473 -5.4121 -12.1977 H 0 0 0 0 0 0 5.8190 -3.6243 -12.6802 H 0 0 0 0 0 0 6.0969 -2.7236 -8.4993 H 0 0 0 0 0 0 7.4092 -1.7762 -12.0930 O 0 5 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 25 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 24 1 0 0 0 6 7 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 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 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 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03977369 > 24.1858 > 8.80215e-05 > 1 $$$$ ZINC03977370 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.4237 -3.6081 2.5540 C 0 0 0 0 0 0 1.3183 -3.3850 3.4168 O 0 0 0 0 0 0 0.0700 -3.7807 2.9900 C 0 0 0 0 0 0 -1.0115 -3.5113 3.8517 C 0 0 0 0 0 0 -2.3265 -3.8635 3.4943 C 0 0 0 0 0 0 -2.5761 -4.4941 2.2560 C 0 0 0 0 0 0 -1.4967 -4.7858 1.3930 C 0 0 0 0 0 0 -0.1833 -4.4301 1.7560 C 0 0 0 0 0 0 -3.9146 -4.8007 1.8628 N 0 0 0 0 0 0 -4.4148 -6.0173 2.2163 C 0 0 0 0 0 0 -3.7813 -6.8653 2.8528 O 0 0 0 0 0 0 -5.8230 -6.3096 1.7870 C 0 0 0 0 0 0 -6.4497 -7.5362 2.0983 C 0 0 0 0 0 0 -7.7724 -7.7777 1.6791 C 0 0 0 0 0 0 -8.4681 -6.7944 0.9497 C 0 0 0 0 0 0 -7.8428 -5.5711 0.6394 C 0 0 0 0 0 0 -6.5190 -5.3236 1.0562 C 0 0 0 0 0 0 -5.9197 -4.1023 0.7368 N 0 0 0 0 0 0 -4.7002 -3.8698 1.1217 C 0 0 0 0 0 0 -3.8096 -2.3106 0.7650 S 0 0 0 0 0 0 -5.0435 -1.3808 -0.2017 C 0 0 0 0 0 0 -4.5497 -0.0270 -0.7158 C 0 0 0 0 0 0 -5.3189 0.6995 -1.3406 O 0 0 0 0 0 0 -3.2754 0.3018 -0.4571 N 0 0 0 0 0 0 -2.6680 1.4483 -0.8475 N 0 0 0 0 0 0 -1.4356 1.6243 -0.5201 C 0 0 0 0 0 0 -0.6125 0.7299 0.2809 C 0 0 0 0 0 0 0.7300 0.8491 0.3793 C 0 0 0 0 0 0 1.6502 1.7673 -0.3229 C 0 0 0 0 0 0 1.5419 1.9868 -1.7151 C 0 0 0 0 0 0 2.4197 2.8660 -2.3740 C 0 0 0 0 0 0 3.4195 3.5313 -1.6442 C 0 0 0 0 0 0 3.5437 3.3125 -0.2596 C 0 0 0 0 0 0 2.6637 2.4277 0.4144 C 0 0 0 0 0 0 2.7341 2.1701 1.7688 O 0 0 0 0 0 0 3.7287 2.8337 2.5344 C 0 0 0 0 0 0 2.5734 -4.6720 2.3653 H 0 0 0 0 0 0 2.3006 -3.0850 1.6047 H 0 0 0 0 0 0 3.3298 -3.2267 3.0247 H 0 0 0 0 0 0 -0.8265 -3.0243 4.7981 H 0 0 0 0 0 0 -3.1391 -3.6404 4.1708 H 0 0 0 0 0 0 -1.6715 -5.2762 0.4461 H 0 0 0 0 0 0 0.6139 -4.6659 1.0683 H 0 0 0 0 0 0 -5.9161 -8.2918 2.6584 H 0 0 0 0 0 0 -8.2520 -8.7163 1.9175 H 0 0 0 0 0 0 -9.4828 -6.9778 0.6275 H 0 0 0 0 0 0 -8.3843 -4.8219 0.0793 H 0 0 0 0 0 0 -5.9307 -1.2184 0.4109 H 0 0 0 0 0 0 -5.3522 -1.9789 -1.0594 H 0 0 0 0 0 0 -2.6935 -0.3411 0.0606 H 0 0 0 0 0 0 -0.9285 2.5343 -0.8415 H 0 0 0 0 0 0 -1.0847 -0.0491 0.8594 H 0 0 0 0 0 0 1.2289 0.1577 1.0447 H 0 0 0 0 0 0 0.7915 1.4665 -2.2916 H 0 0 0 0 0 0 2.3289 3.0253 -3.4390 H 0 0 0 0 0 0 4.0964 4.2068 -2.1471 H 0 0 0 0 0 0 4.3269 3.8383 0.2637 H 0 0 0 0 0 0 3.6028 3.9167 2.4994 H 0 0 0 0 0 0 3.6434 2.5265 3.5766 H 0 0 0 0 0 0 4.7325 2.5734 2.1959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03977370 > 41.7252 > 5.36309e-05 > 1 $$$$ ZINC03977371 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -6.2202 -4.0265 -6.4107 C 0 0 0 0 0 0 -5.7420 -2.6922 -6.3261 O 0 0 0 0 0 0 -4.5418 -2.4734 -5.6866 C 0 0 0 0 0 0 -4.0536 -1.1518 -5.6838 C 0 0 0 0 0 0 -2.8424 -0.8296 -5.0429 C 0 0 0 0 0 0 -2.1020 -1.8358 -4.3839 C 0 0 0 0 0 0 -2.5750 -3.1664 -4.3944 C 0 0 0 0 0 0 -3.7862 -3.4831 -5.0396 C 0 0 0 0 0 0 -0.9046 -1.5030 -3.6780 N 0 0 0 0 0 0 0.2801 -1.6595 -4.3318 C 0 0 0 0 0 0 0.3806 -2.1048 -5.4795 O 0 0 0 0 0 0 1.5151 -1.2577 -3.5795 C 0 0 0 0 0 0 2.7988 -1.3638 -4.1584 C 0 0 0 0 0 0 3.9365 -0.9743 -3.4252 C 0 0 0 0 0 0 3.7914 -0.4791 -2.1150 C 0 0 0 0 0 0 2.5111 -0.3737 -1.5376 C 0 0 0 0 0 0 1.3685 -0.7621 -2.2664 C 0 0 0 0 0 0 0.1090 -0.6521 -1.6711 N 0 0 0 0 0 0 -0.9461 -1.0069 -2.3417 C 0 0 0 0 0 0 -2.6445 -0.9353 -1.6646 S 0 0 0 0 0 0 -2.3756 -0.2254 -0.0076 C 0 0 0 0 0 0 -3.6711 0.0650 0.7530 C 0 0 0 0 0 0 -3.6424 0.7780 1.7528 O 0 0 0 0 0 0 -4.7940 -0.4914 0.2735 N 0 0 0 0 0 0 -6.0434 -0.2582 0.7373 N 0 0 0 0 0 0 -6.9926 -0.8078 0.0720 C 0 0 0 0 0 0 -8.3922 -0.6490 0.3822 C 0 0 0 0 0 0 -9.3803 -1.1155 -0.4145 C 0 0 0 0 0 0 -9.2886 -1.7637 -1.7409 C 0 0 0 0 0 0 -8.4829 -1.2159 -2.7659 C 0 0 0 0 0 0 -8.3881 -1.8446 -4.0204 C 0 0 0 0 0 0 -9.1136 -3.0227 -4.2656 C 0 0 0 0 0 0 -9.9312 -3.5691 -3.2588 C 0 0 0 0 0 0 -10.0286 -2.9459 -1.9884 C 0 0 0 0 0 0 -10.8086 -3.4342 -0.9596 O 0 0 0 0 0 0 -11.5792 -4.6043 -1.1891 C 0 0 0 0 0 0 -5.5121 -4.6727 -6.9314 H 0 0 0 0 0 0 -6.4277 -4.4379 -5.4220 H 0 0 0 0 0 0 -7.1527 -4.0388 -6.9747 H 0 0 0 0 0 0 -4.6179 -0.3767 -6.1813 H 0 0 0 0 0 0 -2.4922 0.1927 -5.0520 H 0 0 0 0 0 0 -2.0148 -3.9487 -3.9026 H 0 0 0 0 0 0 -4.1157 -4.5104 -5.0206 H 0 0 0 0 0 0 2.9110 -1.7428 -5.1649 H 0 0 0 0 0 0 4.9188 -1.0549 -3.8684 H 0 0 0 0 0 0 4.6630 -0.1795 -1.5513 H 0 0 0 0 0 0 2.4093 0.0071 -0.5313 H 0 0 0 0 0 0 -1.7623 -0.9048 0.5846 H 0 0 0 0 0 0 -1.8192 0.7075 -0.1044 H 0 0 0 0 0 0 -4.7295 -1.0674 -0.5534 H 0 0 0 0 0 0 -6.7851 -1.4533 -0.7822 H 0 0 0 0 0 0 -8.6477 -0.1540 1.3081 H 0 0 0 0 0 0 -10.3932 -0.9783 -0.0624 H 0 0 0 0 0 0 -7.9416 -0.2966 -2.5980 H 0 0 0 0 0 0 -7.7659 -1.4205 -4.7966 H 0 0 0 0 0 0 -9.0497 -3.5037 -5.2306 H 0 0 0 0 0 0 -10.4761 -4.4713 -3.4886 H 0 0 0 0 0 0 -12.2973 -4.4573 -1.9970 H 0 0 0 0 0 0 -10.9445 -5.4612 -1.4183 H 0 0 0 0 0 0 -12.1431 -4.8448 -0.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03977371 > 41.9111 > 9.74772e-05 > 1 $$$$ ZINC03977374 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.6821 1.3314 1.5843 C 0 0 0 0 0 0 -7.6946 1.9457 0.5957 C 0 0 0 0 0 0 -8.0289 2.7096 -0.4708 C 0 0 0 0 0 0 -9.3685 3.1745 -0.8723 C 0 0 0 0 0 0 -9.6777 3.2397 -2.2479 C 0 0 0 0 0 0 -10.9493 3.6651 -2.6797 C 0 0 0 0 0 0 -11.9274 4.0306 -1.7361 C 0 0 0 0 0 0 -11.6301 3.9704 -0.3618 C 0 0 0 0 0 0 -10.3579 3.5437 0.0667 C 0 0 0 0 0 0 -6.2799 1.6849 0.8068 C 0 0 0 0 0 0 -5.7924 0.9875 1.7691 N 0 0 0 0 0 0 -4.4446 0.8494 1.8126 N 0 0 0 0 0 0 -3.7809 0.1596 2.7519 C 0 0 0 0 0 0 -4.3374 -0.4243 3.6786 O 0 0 0 0 0 0 -2.2569 0.1130 2.6376 C 0 0 0 0 0 0 -1.5627 1.0885 1.2560 S 0 0 0 0 0 0 0.1516 0.7450 1.5052 C 0 0 0 0 0 0 0.6487 -0.0375 2.4651 N 0 0 0 0 0 0 2.0235 -0.0527 2.2735 N 0 0 0 0 0 0 2.2763 0.7307 1.2157 C 0 0 0 0 0 0 1.1270 1.2336 0.7237 N 0 0 0 0 0 0 0.9680 2.0608 -0.4097 C 0 0 0 0 0 0 1.2766 1.5662 -1.6937 C 0 0 0 0 0 0 1.1318 2.3931 -2.8244 C 0 0 0 0 0 0 0.6747 3.7273 -2.6836 C 0 0 0 0 0 0 0.3693 4.2102 -1.3956 C 0 0 0 0 0 0 0.5143 3.3877 -0.2627 C 0 0 0 0 0 0 0.5039 4.6035 -3.7319 O 0 0 0 0 0 0 0.8211 4.1538 -5.0412 C 0 0 0 0 0 0 3.6278 0.9559 0.7005 C 0 0 0 0 0 0 4.0587 2.2439 0.3095 C 0 0 0 0 0 0 5.3593 2.4367 -0.1964 C 0 0 0 0 0 0 6.2402 1.3442 -0.3101 C 0 0 0 0 0 0 5.8213 0.0595 0.0855 C 0 0 0 0 0 0 4.5200 -0.1327 0.5900 C 0 0 0 0 0 0 -8.8366 1.9982 2.4328 H 0 0 0 0 0 0 -9.6447 1.1357 1.1124 H 0 0 0 0 0 0 -8.3312 0.3737 1.9716 H 0 0 0 0 0 0 -7.2435 3.0714 -1.1208 H 0 0 0 0 0 0 -8.9386 2.9550 -2.9825 H 0 0 0 0 0 0 -11.1748 3.7081 -3.7353 H 0 0 0 0 0 0 -12.9036 4.3565 -2.0652 H 0 0 0 0 0 0 -12.3768 4.2528 0.3660 H 0 0 0 0 0 0 -10.1434 3.5186 1.1244 H 0 0 0 0 0 0 -5.6248 2.1441 0.0639 H 0 0 0 0 0 0 -3.9093 1.3027 1.0856 H 0 0 0 0 0 0 -1.9579 -0.9301 2.5287 H 0 0 0 0 0 0 -1.8345 0.4693 3.5778 H 0 0 0 0 0 0 1.6301 0.5524 -1.8167 H 0 0 0 0 0 0 1.3798 1.9792 -3.7897 H 0 0 0 0 0 0 0.0210 5.2262 -1.2789 H 0 0 0 0 0 0 0.2764 3.7801 0.7157 H 0 0 0 0 0 0 0.1954 3.3102 -5.3357 H 0 0 0 0 0 0 0.6413 4.9605 -5.7519 H 0 0 0 0 0 0 1.8717 3.8716 -5.1226 H 0 0 0 0 0 0 3.3961 3.0918 0.4012 H 0 0 0 0 0 0 5.6826 3.4242 -0.4934 H 0 0 0 0 0 0 7.2392 1.4923 -0.6949 H 0 0 0 0 0 0 6.4984 -0.7790 0.0057 H 0 0 0 0 0 0 4.2030 -1.1197 0.8969 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 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 30 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03977374 > 31.7205 > 0.000107623 > 1 $$$$ ZINC03977401 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.4304 3.2491 9.1927 C 0 0 0 0 0 0 -2.5568 3.2333 7.6684 C 0 0 0 0 0 0 -1.3947 3.8361 7.1174 O 0 0 0 0 0 0 -1.3046 3.9453 5.7473 C 0 0 0 0 0 0 -2.2840 3.4722 4.8403 C 0 0 0 0 0 0 -2.1117 3.6387 3.4533 C 0 0 0 0 0 0 -0.9647 4.2872 2.9457 C 0 0 0 0 0 0 0.0198 4.7435 3.8476 C 0 0 0 0 0 0 -0.1537 4.5731 5.2339 C 0 0 0 0 0 0 -0.7835 4.5148 1.4429 C 0 0 2 0 0 0 0.0507 5.2136 1.3621 H 0 0 0 0 0 0 -1.8920 5.2415 0.6557 C 0 0 0 0 0 0 0.6364 2.9211 1.0929 H 0 0 0 0 0 0 -1.8835 5.1356 -0.7062 C 0 0 0 0 0 0 -2.8868 5.8010 -1.6383 C 0 0 0 0 0 0 -0.8877 4.4064 -1.3796 N 0 0 0 0 0 0 -0.1720 3.5363 -0.7827 C 0 0 0 0 0 0 -0.3273 3.2408 0.6970 C 0 0 2 0 0 0 -1.2315 2.0894 0.8581 C 0 0 0 0 0 0 -1.9410 1.1831 0.9866 N 0 0 0 0 0 0 1.0928 2.6214 -1.6683 S 0 0 0 0 0 0 0.8677 3.2208 -3.3735 C 0 0 0 0 0 0 1.8934 2.6529 -4.3590 C 0 0 0 0 0 0 2.7963 1.9171 -3.9569 O 0 0 0 0 0 0 1.7460 3.0400 -5.7935 C 0 0 0 0 0 0 0.7216 3.9125 -6.2390 C 0 0 0 0 0 0 0.6172 4.2544 -7.6019 C 0 0 0 0 0 0 1.5322 3.7315 -8.5343 C 0 0 0 0 0 0 2.5539 2.8654 -8.1036 C 0 0 0 0 0 0 2.6596 2.5226 -6.7415 C 0 0 0 0 0 0 -2.9664 5.9814 1.3352 C 0 0 0 0 0 0 -4.1589 5.9065 1.0430 O 0 0 0 0 0 0 -2.5051 6.7478 2.3403 N 0 0 0 0 0 0 -3.2490 7.5327 3.2577 C 0 0 0 0 0 0 -4.4353 8.2158 2.9005 C 0 0 0 0 0 0 -5.1144 9.0006 3.8527 C 0 0 0 0 0 0 -4.6117 9.1147 5.1628 C 0 0 0 0 0 0 -3.4258 8.4453 5.5201 C 0 0 0 0 0 0 -2.7443 7.6616 4.5692 C 0 0 0 0 0 0 -3.3030 2.7943 9.6615 H 0 0 0 0 0 0 -1.5486 2.6958 9.5161 H 0 0 0 0 0 0 -2.3419 4.2695 9.5658 H 0 0 0 0 0 0 -3.4504 3.7835 7.3689 H 0 0 0 0 0 0 -2.6542 2.2042 7.3191 H 0 0 0 0 0 0 -3.1820 2.9799 5.1812 H 0 0 0 0 0 0 -2.8820 3.2762 2.7856 H 0 0 0 0 0 0 0.9154 5.2325 3.4916 H 0 0 0 0 0 0 0.6025 4.9294 5.9184 H 0 0 0 0 0 0 -3.8633 5.3233 -1.5488 H 0 0 0 0 0 0 -2.9994 6.8602 -1.4046 H 0 0 0 0 0 0 -2.5760 5.7253 -2.6809 H 0 0 0 0 0 0 -0.1356 2.9551 -3.7057 H 0 0 0 0 0 0 0.9429 4.3079 -3.3787 H 0 0 0 0 0 0 0.0006 4.3352 -5.5550 H 0 0 0 0 0 0 -0.1673 4.9195 -7.9341 H 0 0 0 0 0 0 1.4507 3.9941 -9.5794 H 0 0 0 0 0 0 3.2578 2.4623 -8.8177 H 0 0 0 0 0 0 3.4504 1.8552 -6.4263 H 0 0 0 0 0 0 -1.5350 6.6123 2.5722 H 0 0 0 0 0 0 -4.8360 8.1479 1.8993 H 0 0 0 0 0 0 -6.0233 9.5143 3.5750 H 0 0 0 0 0 0 -5.1359 9.7149 5.8927 H 0 0 0 0 0 0 -3.0397 8.5297 6.5256 H 0 0 0 0 0 0 -1.8406 7.1470 4.8631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 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 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03977401 > 10_R_12_7_18_11 > 18_S_17_19_10_13 > 43.8114 > 7.63376e-05 > 1 > 10_R_12_7_18_11 > 18_S_17_19_10_13 $$$$ ZINC03977401 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.2364 2.3305 9.0539 C 0 0 0 0 0 0 -2.0021 2.3411 7.5424 C 0 0 0 0 0 0 -1.3248 3.5426 7.2034 O 0 0 0 0 0 0 -0.9824 3.7480 5.8851 C 0 0 0 0 0 0 -1.3133 2.8675 4.8267 C 0 0 0 0 0 0 -0.9324 3.1663 3.5053 C 0 0 0 0 0 0 -0.2145 4.3477 3.2125 C 0 0 0 0 0 0 0.1193 5.2221 4.2677 C 0 0 0 0 0 0 -0.2622 4.9212 5.5889 C 0 0 0 0 0 0 0.1486 4.7267 1.7737 C 0 0 2 0 0 0 0.9918 5.4124 1.8699 H 0 0 0 0 0 0 -0.9710 5.5242 1.0410 C 0 0 1 0 0 0 -1.0933 6.4856 1.5410 H 0 0 0 0 0 0 -0.5379 5.7913 -0.4120 C 0 0 0 0 0 0 -1.0738 7.0612 -1.0388 C 0 0 0 0 0 0 0.2470 5.0138 -1.0567 N 0 0 0 0 0 0 0.7438 3.8391 -0.4644 C 0 0 0 0 0 0 0.7218 3.6350 0.8733 C 0 0 0 0 0 0 1.2431 2.4382 1.4582 C 0 0 0 0 0 0 1.6671 1.4851 1.9627 N 0 0 0 0 0 0 1.4160 2.6621 -1.6055 S 0 0 0 0 0 0 0.8761 3.2641 -3.2375 C 0 0 0 0 0 0 1.3049 2.3631 -4.4011 C 0 0 0 0 0 0 1.9897 1.3597 -4.1943 O 0 0 0 0 0 0 0.8619 2.7664 -5.7697 C 0 0 0 0 0 0 0.0835 3.9282 -6.0000 C 0 0 0 0 0 0 -0.3142 4.2745 -7.3067 C 0 0 0 0 0 0 0.0598 3.4673 -8.3970 C 0 0 0 0 0 0 0.8327 2.3117 -8.1807 C 0 0 0 0 0 0 1.2308 1.9644 -6.8750 C 0 0 0 0 0 0 -2.3382 4.7977 1.0518 C 0 0 0 0 0 0 -2.6057 3.9337 0.2166 O 0 0 0 0 0 0 -3.1746 5.1547 2.0444 N 0 0 0 0 0 0 -4.4494 4.6167 2.3569 C 0 0 0 0 0 0 -5.3371 4.1113 1.3777 C 0 0 0 0 0 0 -6.5986 3.6118 1.7555 C 0 0 0 0 0 0 -6.9860 3.6201 3.1090 C 0 0 0 0 0 0 -6.1110 4.1318 4.0858 C 0 0 0 0 0 0 -4.8495 4.6324 3.7102 C 0 0 0 0 0 0 -2.7555 1.4231 9.3623 H 0 0 0 0 0 0 -1.2908 2.3765 9.5944 H 0 0 0 0 0 0 -2.8401 3.1845 9.3612 H 0 0 0 0 0 0 -2.9599 2.2841 7.0228 H 0 0 0 0 0 0 -1.4050 1.4732 7.2576 H 0 0 0 0 0 0 -1.8649 1.9558 4.9984 H 0 0 0 0 0 0 -1.2178 2.4837 2.7162 H 0 0 0 0 0 0 0.6666 6.1338 4.0757 H 0 0 0 0 0 0 -0.0010 5.5969 6.3904 H 0 0 0 0 0 0 -0.7475 7.1455 -2.0760 H 0 0 0 0 0 0 -2.1639 7.0600 -1.0250 H 0 0 0 0 0 0 -0.7149 7.9346 -0.4949 H 0 0 0 0 0 0 -0.2107 3.3437 -3.2317 H 0 0 0 0 0 0 1.2841 4.2616 -3.3966 H 0 0 0 0 0 0 -0.2230 4.5723 -5.1891 H 0 0 0 0 0 0 -0.9083 5.1615 -7.4738 H 0 0 0 0 0 0 -0.2460 3.7334 -9.3986 H 0 0 0 0 0 0 1.1213 1.6894 -9.0157 H 0 0 0 0 0 0 1.8244 1.0726 -6.7243 H 0 0 0 0 0 0 -2.7834 5.7658 2.7437 H 0 0 0 0 0 0 -5.0670 4.1005 0.3317 H 0 0 0 0 0 0 -7.2688 3.2216 1.0034 H 0 0 0 0 0 0 -7.9536 3.2344 3.3967 H 0 0 0 0 0 0 -6.4068 4.1384 5.1249 H 0 0 0 0 0 0 -4.1877 5.0144 4.4746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 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 31 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03977401 > 10_S_18_7_12_11 > 12_S_31_14_10_13 > 48.3396 > 7.2369e-05 > 1 > 10_S_18_7_12_11 > 12_S_31_14_10_13 $$$$ ZINC03977401 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.3971 2.8242 9.2805 C 0 0 0 0 0 0 -1.5551 2.6964 7.7645 C 0 0 0 0 0 0 -0.7445 3.6852 7.1456 O 0 0 0 0 0 0 -0.7265 3.7463 5.7697 C 0 0 0 0 0 0 -1.4809 2.9006 4.9217 C 0 0 0 0 0 0 -1.4075 3.0415 3.5234 C 0 0 0 0 0 0 -0.5842 4.0302 2.9384 C 0 0 0 0 0 0 0.1690 4.8709 3.7865 C 0 0 0 0 0 0 0.0971 4.7266 5.1849 C 0 0 0 0 0 0 -0.5195 4.2374 1.4203 C 0 0 2 0 0 0 0.3782 4.8475 1.3003 H 0 0 0 0 0 0 -1.6387 5.1192 0.8170 C 0 0 1 0 0 0 -1.5587 6.1024 1.2838 H 0 0 0 0 0 0 -1.3398 5.3393 -0.6737 C 0 0 0 0 0 0 -1.8179 6.4066 -1.3348 C 0 0 0 0 0 0 -0.4979 4.4832 -1.3973 N 0 0 0 0 0 0 -0.0014 3.4218 -0.8886 C 0 0 0 0 0 0 -0.2100 2.9934 0.5570 C 0 0 2 0 0 0 -1.1729 1.8788 0.5984 C 0 0 0 0 0 0 -1.9167 0.9915 0.6380 N 0 0 0 0 0 0 1.0489 2.3567 -1.8828 S 0 0 0 0 0 0 0.9336 3.1339 -3.5256 C 0 0 0 0 0 0 1.8219 2.4662 -4.5793 C 0 0 0 0 0 0 2.5794 1.5482 -4.2598 O 0 0 0 0 0 0 1.7299 2.9868 -5.9760 C 0 0 0 0 0 0 0.8795 4.0654 -6.3256 C 0 0 0 0 0 0 0.8223 4.5280 -7.6553 C 0 0 0 0 0 0 1.6119 3.9216 -8.6496 C 0 0 0 0 0 0 2.4607 2.8508 -8.3142 C 0 0 0 0 0 0 2.5189 2.3872 -6.9854 C 0 0 0 0 0 0 -3.0621 4.6116 1.1199 C 0 0 0 0 0 0 -3.6241 3.8696 0.3194 O 0 0 0 0 0 0 -3.6071 5.0361 2.2744 N 0 0 0 0 0 0 -4.8513 4.6791 2.8564 C 0 0 0 0 0 0 -5.9746 4.2625 2.1028 C 0 0 0 0 0 0 -7.1833 3.9414 2.7506 C 0 0 0 0 0 0 -7.2835 4.0403 4.1513 C 0 0 0 0 0 0 -6.1730 4.4642 4.9052 C 0 0 0 0 0 0 -4.9636 4.7859 4.2594 C 0 0 0 0 0 0 -2.0032 2.0823 9.8004 H 0 0 0 0 0 0 -0.3585 2.6772 9.5775 H 0 0 0 0 0 0 -1.7071 3.8116 9.6231 H 0 0 0 0 0 0 -2.6024 2.8368 7.4921 H 0 0 0 0 0 0 -1.2487 1.6985 7.4466 H 0 0 0 0 0 0 -2.1336 2.1369 5.3168 H 0 0 0 0 0 0 -2.0261 2.3939 2.9198 H 0 0 0 0 0 0 0.8071 5.6409 3.3768 H 0 0 0 0 0 0 0.6783 5.3772 5.8223 H 0 0 0 0 0 0 0.7270 2.5650 0.9122 H 0 0 0 0 0 0 -2.4591 7.1283 -0.8499 H 0 0 0 0 0 0 -1.5888 6.5709 -2.3780 H 0 0 0 0 0 0 -0.1051 3.0970 -3.8534 H 0 0 0 0 0 0 1.2197 4.1821 -3.4423 H 0 0 0 0 0 0 0.2585 4.5574 -5.5915 H 0 0 0 0 0 0 0.1702 5.3501 -7.9142 H 0 0 0 0 0 0 1.5666 4.2767 -9.6692 H 0 0 0 0 0 0 3.0679 2.3829 -9.0759 H 0 0 0 0 0 0 3.1759 1.5625 -6.7435 H 0 0 0 0 0 0 -2.9891 5.5624 2.8713 H 0 0 0 0 0 0 -5.9301 4.1847 1.0263 H 0 0 0 0 0 0 -8.0337 3.6180 2.1683 H 0 0 0 0 0 0 -8.2117 3.7914 4.6455 H 0 0 0 0 0 0 -6.2483 4.5411 5.9800 H 0 0 0 0 0 0 -4.1195 5.1037 4.8546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 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 31 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 15 50 1 0 0 0 15 51 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 49 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03977401 > 10_R_7_18_12_11 > 12_S_31_14_10_13 > 32.9381 > 5.88233e-05 > 1 > 10_R_7_18_12_11 > 12_S_31_14_10_13 > 18_S_17_19_10_49 $$$$ ZINC03977401 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.8929 2.2191 8.4898 C 0 0 0 0 0 0 -2.6548 2.3974 6.9895 C 0 0 0 0 0 0 -1.6987 3.4318 6.8089 O 0 0 0 0 0 0 -1.3468 3.7785 5.5230 C 0 0 0 0 0 0 -1.8486 3.1478 4.3580 C 0 0 0 0 0 0 -1.4359 3.5748 3.0815 C 0 0 0 0 0 0 -0.5276 4.6464 2.9458 C 0 0 0 0 0 0 -0.0121 5.2641 4.1043 C 0 0 0 0 0 0 -0.4227 4.8314 5.3789 C 0 0 0 0 0 0 -0.0955 5.1341 1.5630 C 0 0 2 0 0 0 0.4265 6.0814 1.7083 H 0 0 0 0 0 0 -1.2253 5.4970 0.5799 C 0 0 0 0 0 0 0.5679 3.1360 1.0593 H 0 0 0 0 0 0 -0.9992 5.3894 -0.7602 C 0 0 0 0 0 0 -2.0116 5.7299 -1.8460 C 0 0 0 0 0 0 0.2336 4.9618 -1.2686 N 0 0 0 0 0 0 1.1139 4.3859 -0.5512 C 0 0 0 0 0 0 0.9291 4.1577 0.9433 C 0 0 1 0 0 0 2.2156 4.2318 1.6577 C 0 0 0 0 0 0 3.2237 4.2973 2.2243 N 0 0 0 0 0 0 2.6314 3.7791 -1.3177 S 0 0 0 0 0 0 2.2750 3.9361 -3.0993 C 0 0 0 0 0 0 1.2289 2.9240 -3.5915 C 0 0 0 0 0 0 0.9256 1.9601 -2.8844 O 0 0 0 0 0 0 0.6253 3.1595 -4.9362 C 0 0 0 0 0 0 1.0966 4.1707 -5.8098 C 0 0 0 0 0 0 0.5012 4.3576 -7.0732 C 0 0 0 0 0 0 -0.5670 3.5368 -7.4798 C 0 0 0 0 0 0 -1.0393 2.5257 -6.6232 C 0 0 0 0 0 0 -0.4448 2.3375 -5.3603 C 0 0 0 0 0 0 -2.5498 5.9059 1.0719 C 0 0 0 0 0 0 -3.6192 5.4782 0.6386 O 0 0 0 0 0 0 -2.4676 6.7869 2.0859 N 0 0 0 0 0 0 -3.5229 7.3526 2.8462 C 0 0 0 0 0 0 -4.7933 7.6500 2.2986 C 0 0 0 0 0 0 -5.7911 8.2365 3.1012 C 0 0 0 0 0 0 -5.5266 8.5367 4.4510 C 0 0 0 0 0 0 -4.2609 8.2527 4.9978 C 0 0 0 0 0 0 -3.2613 7.6677 4.1967 C 0 0 0 0 0 0 -3.6226 1.4319 8.6789 H 0 0 0 0 0 0 -1.9685 1.9506 9.0016 H 0 0 0 0 0 0 -3.2682 3.1398 8.9367 H 0 0 0 0 0 0 -3.5938 2.6560 6.4973 H 0 0 0 0 0 0 -2.2893 1.4622 6.5624 H 0 0 0 0 0 0 -2.5561 2.3349 4.4154 H 0 0 0 0 0 0 -1.8405 3.0849 2.2065 H 0 0 0 0 0 0 0.7047 6.0698 4.0314 H 0 0 0 0 0 0 -0.0247 5.3097 6.2621 H 0 0 0 0 0 0 -2.8172 4.9947 -1.8592 H 0 0 0 0 0 0 -2.4476 6.7161 -1.6838 H 0 0 0 0 0 0 -1.5526 5.7320 -2.8356 H 0 0 0 0 0 0 1.9313 4.9503 -3.3005 H 0 0 0 0 0 0 3.1971 3.7808 -3.6577 H 0 0 0 0 0 0 1.9176 4.8162 -5.5362 H 0 0 0 0 0 0 0.8648 5.1320 -7.7336 H 0 0 0 0 0 0 -1.0233 3.6813 -8.4486 H 0 0 0 0 0 0 -1.8587 1.8929 -6.9332 H 0 0 0 0 0 0 -0.8195 1.5565 -4.7124 H 0 0 0 0 0 0 -1.5405 6.9507 2.4404 H 0 0 0 0 0 0 -5.0171 7.4358 1.2635 H 0 0 0 0 0 0 -6.7606 8.4552 2.6779 H 0 0 0 0 0 0 -6.2944 8.9842 5.0658 H 0 0 0 0 0 0 -4.0570 8.4807 6.0339 H 0 0 0 0 0 0 -2.2984 7.4485 4.6352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 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 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 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 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 M END > ZINC03977401 > 10_R_12_7_18_11 > 18_R_17_19_10_13 > 39.8196 > 5.01723e-05 > 1 > 10_R_12_7_18_11 > 18_R_17_19_10_13 $$$$ ZINC03977451 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.7220 2.1843 5.2188 C 0 0 0 0 0 0 3.9307 1.7535 4.1210 O 0 0 0 0 0 0 2.6064 2.1320 4.0846 C 0 0 0 0 0 0 1.9740 2.9121 5.0802 C 0 0 0 0 0 0 0.6139 3.2465 4.9576 C 0 0 0 0 0 0 -0.1429 2.8104 3.8477 C 0 0 0 0 0 0 0.4798 2.0367 2.8410 C 0 0 0 0 0 0 1.8518 1.7053 2.9748 C 0 0 0 0 0 0 -0.3018 1.6325 1.7778 O 0 0 0 0 0 0 0.3098 0.9007 0.7259 C 0 0 0 0 0 0 -1.5777 3.1402 3.7233 C 0 0 0 0 0 0 -2.5274 3.0705 4.6871 C 0 0 0 0 0 0 -3.8946 3.4747 4.3036 C 0 0 0 0 0 0 -4.2829 3.5386 3.1366 O 0 0 0 0 0 0 -4.7112 3.7666 5.3240 N 0 0 0 0 0 0 -6.0190 4.1020 5.2115 N 0 0 0 0 0 0 -6.6161 4.4588 6.2918 C 0 0 0 0 0 0 -8.0386 4.8594 6.3594 C 0 0 0 0 0 0 -8.4388 5.5509 7.5247 C 0 0 0 0 0 0 -9.7661 5.9977 7.7012 C 0 0 0 0 0 0 -10.7071 5.7368 6.6840 C 0 0 0 0 0 0 -10.3293 5.0418 5.5210 C 0 0 0 0 0 0 -8.9968 4.5921 5.3395 C 0 0 0 0 0 0 -8.6127 3.8807 4.2216 O 0 0 0 0 0 0 -9.4805 3.8326 3.0992 C 0 0 0 0 0 0 -10.1606 6.7230 8.9261 N 0 3 0 0 0 0 -11.3246 7.0964 9.0279 O 0 0 0 0 0 0 -9.3059 6.9160 9.7847 O 0 5 0 0 0 0 -2.1607 2.5258 5.9364 N 0 0 0 0 0 0 -2.4427 2.9214 7.1880 C 0 0 0 0 0 0 -3.1481 3.8872 7.4767 O 0 0 0 0 0 0 -1.7351 2.1442 8.2597 C 0 0 0 0 0 0 -1.4964 0.7556 8.1210 C 0 0 0 0 0 0 -0.8364 0.0419 9.1408 C 0 0 0 0 0 0 -0.4187 0.7056 10.3098 C 0 0 0 0 0 0 -0.6673 2.0826 10.4631 C 0 0 0 0 0 0 -1.3271 2.7970 9.4440 C 0 0 0 0 0 0 4.7754 3.2727 5.2690 H 0 0 0 0 0 0 4.3385 1.7964 6.1634 H 0 0 0 0 0 0 5.7386 1.8104 5.0980 H 0 0 0 0 0 0 2.5103 3.2716 5.9451 H 0 0 0 0 0 0 0.1580 3.8623 5.7188 H 0 0 0 0 0 0 2.3605 1.1130 2.2306 H 0 0 0 0 0 0 0.6997 -0.0548 1.0791 H 0 0 0 0 0 0 1.1137 1.4704 0.2577 H 0 0 0 0 0 0 -0.4336 0.6885 -0.0425 H 0 0 0 0 0 0 -1.8574 3.4977 2.7396 H 0 0 0 0 0 0 -4.3094 3.8128 6.2588 H 0 0 0 0 0 0 -6.0502 4.4905 7.2251 H 0 0 0 0 0 0 -7.7130 5.7536 8.2997 H 0 0 0 0 0 0 -11.7304 6.0664 6.7957 H 0 0 0 0 0 0 -11.0919 4.8560 4.7806 H 0 0 0 0 0 0 -9.7686 4.8321 2.7707 H 0 0 0 0 0 0 -8.9627 3.3509 2.2698 H 0 0 0 0 0 0 -10.3751 3.2466 3.3124 H 0 0 0 0 0 0 -1.4492 1.8143 5.8787 H 0 0 0 0 0 0 -1.8254 0.2204 7.2414 H 0 0 0 0 0 0 -0.6561 -1.0180 9.0302 H 0 0 0 0 0 0 0.0846 0.1570 11.0931 H 0 0 0 0 0 0 -0.3558 2.5912 11.3644 H 0 0 0 0 0 0 -1.5199 3.8536 9.5717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 17 18 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 26 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 1 0 0 0 24 25 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03977451 > 29.2424 > 7.114e-05 > 1 $$$$ ZINC03977453 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -8.4656 7.7152 -5.1515 C 0 0 0 0 0 0 -7.5380 8.0138 -3.9920 C 0 0 0 0 0 0 -7.3714 9.3431 -3.5481 C 0 0 0 0 0 0 -6.5172 9.6258 -2.4637 C 0 0 0 0 0 0 -5.8356 8.5721 -1.8220 C 0 0 0 0 0 0 -5.9980 7.2446 -2.2609 C 0 0 0 0 0 0 -6.8488 6.9644 -3.3481 C 0 0 0 0 0 0 -4.7821 8.8790 -0.4007 S 0 0 0 0 0 0 -3.4577 9.2655 -0.9013 O 0 0 0 0 0 0 -4.9441 7.7632 0.5447 O 0 0 0 0 0 0 -5.4403 10.2654 0.3645 N 0 0 2 0 0 0 -6.5326 10.1533 1.3408 C 0 0 1 0 0 0 -6.1985 9.4777 2.1301 H 0 0 0 0 0 0 -6.8037 11.5278 1.9947 C 0 0 0 0 0 0 -5.6105 12.0792 2.7589 C 0 0 0 0 0 0 -5.2927 11.5690 4.0357 C 0 0 0 0 0 0 -4.1871 12.0759 4.7458 C 0 0 0 0 0 0 -3.3958 13.0960 4.1837 C 0 0 0 0 0 0 -3.7112 13.6099 2.9112 C 0 0 0 0 0 0 -4.8167 13.1039 2.2003 C 0 0 0 0 0 0 -7.8179 9.5555 0.7566 C 0 0 0 0 0 0 -8.6991 10.2967 0.3236 O 0 0 0 0 0 0 -7.8832 8.2177 0.7074 N 0 0 0 0 0 0 -8.9413 7.5237 0.2157 N 0 0 0 0 0 0 -8.8640 6.2468 0.0533 C 0 0 0 0 0 0 -7.7281 5.3813 0.4227 C 0 0 0 0 0 0 -7.0954 5.4678 1.6825 C 0 0 0 0 0 0 -6.0102 4.6260 1.9918 C 0 0 0 0 0 0 -5.5437 3.6768 1.0621 C 0 0 0 0 0 0 -6.1935 3.5747 -0.1926 C 0 0 0 0 0 0 -7.2797 4.4165 -0.5026 C 0 0 0 0 0 0 -4.4760 2.8990 1.4514 O 0 0 0 0 0 0 -3.9480 1.9570 0.5242 C 0 0 0 0 0 0 -2.7528 1.1816 1.0686 C 0 0 0 0 0 0 -2.2678 1.4696 2.3648 C 0 0 0 0 0 0 -1.1674 0.7711 2.8934 C 0 0 0 0 0 0 -0.5363 -0.2262 2.1303 C 0 0 0 0 0 0 -1.0033 -0.5264 0.8355 C 0 0 0 0 0 0 -2.1142 0.1752 0.2940 C 0 0 0 0 0 0 -2.5540 -0.1521 -1.0120 C 0 0 0 0 0 0 -1.9048 -1.1537 -1.7594 C 0 0 0 0 0 0 -0.8071 -1.8425 -1.2132 C 0 0 0 0 0 0 -0.3575 -1.5288 0.0823 C 0 0 0 0 0 0 -8.4551 8.5296 -5.8766 H 0 0 0 0 0 0 -8.1677 6.8024 -5.6682 H 0 0 0 0 0 0 -9.4872 7.5894 -4.7920 H 0 0 0 0 0 0 -7.9039 10.1500 -4.0313 H 0 0 0 0 0 0 -6.3991 10.6420 -2.1223 H 0 0 0 0 0 0 -5.4705 6.4501 -1.7525 H 0 0 0 0 0 0 -6.9728 5.9439 -3.6803 H 0 0 0 0 0 0 -5.4605 11.0873 -0.2322 H 0 0 0 0 0 0 -7.1160 12.2525 1.2410 H 0 0 0 0 0 0 -7.6426 11.4494 2.6887 H 0 0 0 0 0 0 -5.8924 10.7853 4.4753 H 0 0 0 0 0 0 -3.9442 11.6806 5.7215 H 0 0 0 0 0 0 -2.5461 13.4828 4.7273 H 0 0 0 0 0 0 -3.1028 14.3910 2.4790 H 0 0 0 0 0 0 -5.0475 13.5042 1.2240 H 0 0 0 0 0 0 -7.0686 7.6733 0.9725 H 0 0 0 0 0 0 -9.7122 5.7552 -0.4243 H 0 0 0 0 0 0 -7.4403 6.1741 2.4236 H 0 0 0 0 0 0 -5.5261 4.7080 2.9541 H 0 0 0 0 0 0 -5.8784 2.8587 -0.9356 H 0 0 0 0 0 0 -7.7598 4.3269 -1.4665 H 0 0 0 0 0 0 -3.6318 2.4766 -0.3819 H 0 0 0 0 0 0 -4.7262 1.2396 0.2593 H 0 0 0 0 0 0 -2.7374 2.2335 2.9673 H 0 0 0 0 0 0 -0.8075 1.0024 3.8854 H 0 0 0 0 0 0 0.3085 -0.7575 2.5438 H 0 0 0 0 0 0 -3.3914 0.3553 -1.4650 H 0 0 0 0 0 0 -2.2499 -1.3935 -2.7547 H 0 0 0 0 0 0 -0.3090 -2.6106 -1.7871 H 0 0 0 0 0 0 0.4870 -2.0613 0.4949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 50 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 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 43 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 41 71 1 0 0 0 42 43 2 0 0 0 42 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03977453 > 12_S_11_21_14_13 > 4.88866 > 7.38767e-05 > 1 > 11_S_8_12_51 > 12_S_11_21_14_13 $$$$ ZINC03977457 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.1677 2.3798 -7.0706 C 0 0 0 0 0 0 4.2482 1.3616 -6.4210 C 0 0 0 0 0 0 3.4243 1.7575 -5.3483 C 0 0 0 0 0 0 2.5637 0.8328 -4.7293 C 0 0 0 0 0 0 2.5148 -0.5085 -5.1693 C 0 0 0 0 0 0 3.3345 -0.8965 -6.2516 C 0 0 0 0 0 0 4.2013 0.0239 -6.8771 C 0 0 0 0 0 0 5.0671 -0.4386 -8.0354 C 0 0 0 0 0 0 1.7009 -1.4141 -4.5793 N 0 0 0 0 0 0 0.2731 -1.1160 -4.4451 C 0 0 0 0 0 0 -0.1456 -0.4515 -3.1294 C 0 0 0 0 0 0 -0.4795 0.7329 -3.1280 O 0 0 0 0 0 0 -0.1185 -1.2079 -2.0241 N 0 0 0 0 0 0 -0.4741 -0.7754 -0.7871 N 0 0 0 0 0 0 -0.4181 -1.5776 0.2216 C 0 0 0 0 0 0 -0.0198 -3.0014 0.2037 C 0 0 0 0 0 0 1.0230 -3.3935 1.0708 C 0 0 0 0 0 0 1.4545 -4.7316 1.1166 C 0 0 0 0 0 0 0.8321 -5.6940 0.3032 C 0 0 0 0 0 0 -0.2196 -5.3188 -0.5530 C 0 0 0 0 0 0 -0.6555 -3.9716 -0.6165 C 0 0 0 0 0 0 -1.6844 -3.5652 -1.4388 O 0 0 0 0 0 0 -1.9903 -4.3563 -2.5821 C 0 0 0 0 0 0 -2.7643 -3.5777 -3.6357 C 0 0 0 0 0 0 -3.1891 -2.2533 -3.3816 C 0 0 0 0 0 0 -3.8728 -1.5199 -4.3697 C 0 0 0 0 0 0 -4.1486 -2.1088 -5.6177 C 0 0 0 0 0 0 -3.7406 -3.4318 -5.8738 C 0 0 0 0 0 0 -3.0511 -4.1670 -4.8894 C 0 0 0 0 0 0 -2.5634 -5.7861 -5.2456 Cl 0 0 0 0 0 0 2.2580 -2.9324 -3.9334 S 0 0 0 0 0 0 2.6594 -3.7484 -5.0882 O 0 0 0 0 0 0 1.2138 -3.4040 -3.0117 O 0 0 0 0 0 0 3.7036 -2.4632 -2.9847 C 0 0 0 0 0 0 3.5414 -1.9718 -1.6743 C 0 0 0 0 0 0 4.6736 -1.5841 -0.9302 C 0 0 0 0 0 0 5.9593 -1.6880 -1.5000 C 0 0 0 0 0 0 6.1164 -2.1779 -2.8130 C 0 0 0 0 0 0 4.9855 -2.5668 -3.5591 C 0 0 0 0 0 0 4.9233 2.4956 -8.1266 H 0 0 0 0 0 0 5.0762 3.3579 -6.5977 H 0 0 0 0 0 0 6.2076 2.0640 -6.9864 H 0 0 0 0 0 0 3.4453 2.7760 -4.9887 H 0 0 0 0 0 0 1.9566 1.1713 -3.9034 H 0 0 0 0 0 0 3.2939 -1.9121 -6.6172 H 0 0 0 0 0 0 4.8310 0.1263 -8.9373 H 0 0 0 0 0 0 6.1229 -0.2985 -7.8033 H 0 0 0 0 0 0 4.9107 -1.4955 -8.2534 H 0 0 0 0 0 0 -0.0405 -0.4714 -5.2674 H 0 0 0 0 0 0 -0.3016 -2.0340 -4.5713 H 0 0 0 0 0 0 0.1496 -2.1862 -2.1070 H 0 0 0 0 0 0 -0.6657 -1.1616 1.1984 H 0 0 0 0 0 0 1.5061 -2.6619 1.7026 H 0 0 0 0 0 0 2.2594 -5.0202 1.7774 H 0 0 0 0 0 0 1.1573 -6.7240 0.3375 H 0 0 0 0 0 0 -0.6838 -6.0856 -1.1544 H 0 0 0 0 0 0 -1.0747 -4.7222 -3.0494 H 0 0 0 0 0 0 -2.5814 -5.2212 -2.2787 H 0 0 0 0 0 0 -2.9825 -1.7822 -2.4304 H 0 0 0 0 0 0 -4.1822 -0.5038 -4.1672 H 0 0 0 0 0 0 -4.6738 -1.5472 -6.3768 H 0 0 0 0 0 0 -3.9536 -3.8863 -6.8303 H 0 0 0 0 0 0 2.5514 -1.8902 -1.2505 H 0 0 0 0 0 0 4.5554 -1.2031 0.0740 H 0 0 0 0 0 0 6.8272 -1.3873 -0.9301 H 0 0 0 0 0 0 7.1022 -2.2518 -3.2493 H 0 0 0 0 0 0 5.0908 -2.9368 -4.5688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977457 > 5.91717 > 0.000100631 > 1 $$$$ ZINC03977467 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -8.2384 4.2266 0.8018 C 0 0 0 0 0 0 -8.0535 2.9054 0.0456 C 0 0 0 0 0 0 -6.7083 2.2348 0.3444 C 0 0 0 0 0 0 -6.6365 1.0279 -0.4003 O 0 0 0 0 0 0 -5.5048 0.2517 -0.2807 C 0 0 0 0 0 0 -5.4722 -0.9459 -1.0206 C 0 0 0 0 0 0 -4.3549 -1.8007 -0.9629 C 0 0 0 0 0 0 -3.2422 -1.4719 -0.1637 C 0 0 0 0 0 0 -3.2739 -0.2752 0.5868 C 0 0 0 0 0 0 -4.3912 0.5800 0.5304 C 0 0 0 0 0 0 -2.0793 -2.3791 -0.1594 C 0 0 0 0 0 0 -0.7672 -2.0437 -0.2074 C 0 0 0 0 0 0 0.2003 -3.1585 -0.1849 C 0 0 0 0 0 0 -0.0952 -4.3189 -0.4737 O 0 0 0 0 0 0 1.4510 -2.8295 0.1614 N 0 0 0 0 0 0 2.5010 -3.6843 0.2010 N 0 0 0 0 0 0 3.6105 -3.2124 0.6454 C 0 0 0 0 0 0 4.8283 -4.0324 0.7410 C 0 0 0 0 0 0 4.8403 -5.3922 0.3506 C 0 0 0 0 0 0 6.0214 -6.1546 0.4526 C 0 0 0 0 0 0 7.2031 -5.5657 0.9461 C 0 0 0 0 0 0 7.1976 -4.2111 1.3371 C 0 0 0 0 0 0 6.0159 -3.4494 1.2348 C 0 0 0 0 0 0 8.4228 -6.3515 1.0516 C 0 0 0 0 0 0 9.3930 -6.9756 1.1357 N 0 0 0 0 0 0 -0.4387 -0.6815 -0.3777 N 0 0 0 0 0 0 0.5040 0.0808 0.1996 C 0 0 0 0 0 0 1.3269 -0.3208 1.0213 O 0 0 0 0 0 0 0.4266 1.5375 -0.1543 C 0 0 0 0 0 0 0.0428 1.9570 -1.4510 C 0 0 0 0 0 0 -0.0183 3.3289 -1.7658 C 0 0 0 0 0 0 0.3121 4.2915 -0.7932 C 0 0 0 0 0 0 0.7111 3.8825 0.4932 C 0 0 0 0 0 0 0.7726 2.5111 0.8090 C 0 0 0 0 0 0 -8.1974 4.0728 1.8805 H 0 0 0 0 0 0 -7.4635 4.9459 0.5351 H 0 0 0 0 0 0 -9.2035 4.6764 0.5674 H 0 0 0 0 0 0 -8.1364 3.0859 -1.0268 H 0 0 0 0 0 0 -8.8627 2.2219 0.3053 H 0 0 0 0 0 0 -6.6285 2.0251 1.4124 H 0 0 0 0 0 0 -5.8918 2.9018 0.0629 H 0 0 0 0 0 0 -6.3165 -1.2099 -1.6407 H 0 0 0 0 0 0 -4.3544 -2.7111 -1.5454 H 0 0 0 0 0 0 -2.4486 -0.0109 1.2315 H 0 0 0 0 0 0 -4.3707 1.4807 1.1244 H 0 0 0 0 0 0 -2.3448 -3.4268 -0.0833 H 0 0 0 0 0 0 1.6235 -1.8803 0.4911 H 0 0 0 0 0 0 3.6719 -2.1712 0.9690 H 0 0 0 0 0 0 3.9417 -5.8592 -0.0293 H 0 0 0 0 0 0 6.0152 -7.1927 0.1507 H 0 0 0 0 0 0 8.1003 -3.7530 1.7169 H 0 0 0 0 0 0 6.0281 -2.4123 1.5392 H 0 0 0 0 0 0 -1.1227 -0.1590 -0.9027 H 0 0 0 0 0 0 -0.1970 1.2366 -2.2201 H 0 0 0 0 0 0 -0.3128 3.6445 -2.7567 H 0 0 0 0 0 0 0.2676 5.3436 -1.0362 H 0 0 0 0 0 0 0.9738 4.6205 1.2377 H 0 0 0 0 0 0 1.0851 2.2048 1.7980 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 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 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03977467 > 18.6844 > 6.06419e-05 > 1 $$$$ ZINC03977468 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -10.8153 -2.3012 4.0478 C 0 0 0 0 0 0 -9.4157 -2.8454 3.7370 C 0 0 0 0 0 0 -8.4873 -1.7844 3.1360 C 0 0 0 0 0 0 -7.2252 -2.3855 2.8871 O 0 0 0 0 0 0 -6.2420 -1.6183 2.3015 C 0 0 0 0 0 0 -5.0285 -2.2621 1.9947 C 0 0 0 0 0 0 -3.9692 -1.5569 1.3923 C 0 0 0 0 0 0 -4.0989 -0.1871 1.0844 C 0 0 0 0 0 0 -5.3137 0.4630 1.3979 C 0 0 0 0 0 0 -6.3757 -0.2419 1.9969 C 0 0 0 0 0 0 -2.9508 0.5031 0.4588 C 0 0 0 0 0 0 -2.8962 1.4440 -0.5182 C 0 0 0 0 0 0 -4.1138 1.8770 -1.2246 C 0 0 0 0 0 0 -5.0345 1.1302 -1.5523 O 0 0 0 0 0 0 -4.1529 3.1992 -1.4546 N 0 0 0 0 0 0 -5.1915 3.8433 -2.0395 N 0 0 0 0 0 0 -4.9936 5.0562 -2.4135 C 0 0 0 0 0 0 -6.0462 5.8561 -3.0597 C 0 0 0 0 0 0 -7.3317 5.3230 -3.3150 C 0 0 0 0 0 0 -8.3221 6.1109 -3.9352 C 0 0 0 0 0 0 -8.0380 7.4404 -4.3074 C 0 0 0 0 0 0 -6.7587 7.9773 -4.0570 C 0 0 0 0 0 0 -5.7685 7.1885 -3.4367 C 0 0 0 0 0 0 -9.0596 8.2549 -4.9470 C 0 0 0 0 0 0 -9.8713 8.9035 -5.4551 N 0 0 0 0 0 0 -1.6116 1.9599 -0.7919 N 0 0 0 0 0 0 -1.1174 2.5054 -1.9179 C 0 0 0 0 0 0 -1.7557 2.7061 -2.9465 O 0 0 0 0 0 0 0.3487 2.8235 -1.8597 C 0 0 0 0 0 0 0.9492 3.3025 -0.6701 C 0 0 0 0 0 0 2.3246 3.6077 -0.6407 C 0 0 0 0 0 0 3.1080 3.4467 -1.7992 C 0 0 0 0 0 0 2.5151 2.9879 -2.9904 C 0 0 0 0 0 0 1.1402 2.6831 -3.0210 C 0 0 0 0 0 0 -10.7695 -1.4818 4.7658 H 0 0 0 0 0 0 -11.3032 -1.9307 3.1457 H 0 0 0 0 0 0 -11.4495 -3.0799 4.4722 H 0 0 0 0 0 0 -9.4976 -3.6851 3.0458 H 0 0 0 0 0 0 -8.9683 -3.2411 4.6494 H 0 0 0 0 0 0 -8.3776 -0.9514 3.8322 H 0 0 0 0 0 0 -8.9140 -1.4022 2.2071 H 0 0 0 0 0 0 -4.9141 -3.3123 2.2190 H 0 0 0 0 0 0 -3.0543 -2.0816 1.1596 H 0 0 0 0 0 0 -5.4477 1.5117 1.1799 H 0 0 0 0 0 0 -7.2844 0.2993 2.2089 H 0 0 0 0 0 0 -2.0126 0.2090 0.9058 H 0 0 0 0 0 0 -3.3261 3.7462 -1.2827 H 0 0 0 0 0 0 -4.0198 5.5250 -2.2615 H 0 0 0 0 0 0 -7.5649 4.3035 -3.0386 H 0 0 0 0 0 0 -9.2993 5.6890 -4.1250 H 0 0 0 0 0 0 -6.5334 8.9957 -4.3415 H 0 0 0 0 0 0 -4.7924 7.6148 -3.2542 H 0 0 0 0 0 0 -0.9135 1.7713 -0.0921 H 0 0 0 0 0 0 0.3650 3.4545 0.2258 H 0 0 0 0 0 0 2.7801 3.9726 0.2690 H 0 0 0 0 0 0 4.1624 3.6829 -1.7773 H 0 0 0 0 0 0 3.1131 2.8725 -3.8833 H 0 0 0 0 0 0 0.6892 2.3372 -3.9415 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 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 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 3 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 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 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC03977468 > 29.3994 > 9.21683e-05 > 1 $$$$ ZINC03977471 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -0.4251 2.5930 -6.2710 C 0 0 0 0 0 0 0.4480 1.7595 -5.3562 C 0 0 0 0 0 0 1.7211 2.2334 -4.9737 C 0 0 0 0 0 0 2.5341 1.4660 -4.1160 C 0 0 0 0 0 0 2.0648 0.2260 -3.6373 C 0 0 0 0 0 0 0.7958 -0.2511 -4.0156 C 0 0 0 0 0 0 -0.0131 0.5149 -4.8777 C 0 0 0 0 0 0 3.0413 -0.7607 -2.4982 S 0 0 0 0 0 0 3.9489 -1.5959 -3.2934 O 0 0 0 0 0 0 2.1330 -1.3551 -1.5051 O 0 0 0 0 0 0 4.0237 0.3581 -1.6488 N 0 0 2 0 0 0 3.5377 1.0396 -0.4415 C 0 0 1 0 0 0 3.2056 0.2715 0.2589 H 0 0 0 0 0 0 4.6958 1.8069 0.2373 C 0 0 0 0 0 0 5.8247 0.9029 0.7064 C 0 0 0 0 0 0 5.6934 0.1759 1.9089 C 0 0 0 0 0 0 6.7360 -0.6638 2.3461 C 0 0 0 0 0 0 7.9145 -0.7795 1.5843 C 0 0 0 0 0 0 8.0506 -0.0540 0.3852 C 0 0 0 0 0 0 7.0088 0.7866 -0.0527 C 0 0 0 0 0 0 2.3367 1.9585 -0.6942 C 0 0 0 0 0 0 2.5142 3.1584 -0.8991 O 0 0 0 0 0 0 1.1313 1.3725 -0.7224 N 0 0 0 0 0 0 -0.0372 2.0448 -0.8849 N 0 0 0 0 0 0 -1.1421 1.4082 -1.0788 C 0 0 0 0 0 0 -1.3279 -0.0554 -1.1013 C 0 0 0 0 0 0 -0.7480 -0.9094 -0.1366 C 0 0 0 0 0 0 -0.9293 -2.3040 -0.2134 C 0 0 0 0 0 0 -1.7137 -2.8692 -1.2486 C 0 0 0 0 0 0 -2.3205 -2.0104 -2.1849 C 0 0 0 0 0 0 -2.1353 -0.6168 -2.1115 C 0 0 0 0 0 0 -1.9366 -4.2183 -1.4084 O 0 0 0 0 0 0 -1.2688 -5.1216 -0.5356 C 0 0 0 0 0 0 -1.5663 -6.5699 -0.8789 C 0 0 0 0 0 0 -1.5655 -7.5503 0.1354 C 0 0 0 0 0 0 -1.8221 -8.8992 -0.1794 C 0 0 0 0 0 0 -2.0748 -9.2783 -1.5135 C 0 0 0 0 0 0 -2.3320 -10.6271 -1.8350 C 0 0 0 0 0 0 -2.5810 -10.9997 -3.1706 C 0 0 0 0 0 0 -2.5734 -10.0259 -4.1881 C 0 0 0 0 0 0 -2.3171 -8.6772 -3.8724 C 0 0 0 0 0 0 -2.0679 -8.2985 -2.5371 C 0 0 0 0 0 0 -1.8106 -6.9500 -2.2157 C 0 0 0 0 0 0 0.1814 3.1406 -6.9931 H 0 0 0 0 0 0 -1.1233 1.9662 -6.8266 H 0 0 0 0 0 0 -0.9989 3.3140 -5.6881 H 0 0 0 0 0 0 2.0761 3.1902 -5.3298 H 0 0 0 0 0 0 3.5029 1.8366 -3.8206 H 0 0 0 0 0 0 0.4500 -1.2014 -3.6341 H 0 0 0 0 0 0 -0.9873 0.1450 -5.1634 H 0 0 0 0 0 0 4.6371 0.9003 -2.2503 H 0 0 0 0 0 0 5.0969 2.5650 -0.4373 H 0 0 0 0 0 0 4.3206 2.3565 1.1027 H 0 0 0 0 0 0 4.7928 0.2569 2.5001 H 0 0 0 0 0 0 6.6314 -1.2213 3.2656 H 0 0 0 0 0 0 8.7132 -1.4258 1.9183 H 0 0 0 0 0 0 8.9538 -0.1445 -0.2007 H 0 0 0 0 0 0 7.1231 1.3361 -0.9755 H 0 0 0 0 0 0 1.0703 0.3611 -0.6754 H 0 0 0 0 0 0 -2.0306 2.0097 -1.2734 H 0 0 0 0 0 0 -0.1581 -0.5038 0.6723 H 0 0 0 0 0 0 -0.4515 -2.9181 0.5344 H 0 0 0 0 0 0 -2.9293 -2.4305 -2.9723 H 0 0 0 0 0 0 -2.6024 0.0182 -2.8507 H 0 0 0 0 0 0 -0.1890 -4.9765 -0.5972 H 0 0 0 0 0 0 -1.5784 -4.9339 0.4938 H 0 0 0 0 0 0 -1.3687 -7.2707 1.1601 H 0 0 0 0 0 0 -1.8219 -9.6401 0.6066 H 0 0 0 0 0 0 -2.3388 -11.3806 -1.0611 H 0 0 0 0 0 0 -2.7774 -12.0337 -3.4143 H 0 0 0 0 0 0 -2.7638 -10.3130 -5.2121 H 0 0 0 0 0 0 -2.3127 -7.9363 -4.6585 H 0 0 0 0 0 0 -1.8005 -6.2007 -2.9939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 50 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 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 43 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 43 1 0 0 0 43 73 1 0 0 0 M END > ZINC03977471 > 12_S_11_21_14_13 > 0.765066 > 9.22241e-05 > 1 > 11_S_8_12_51 > 12_S_11_21_14_13 $$$$ ZINC03977472 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 0.4534 -3.0636 5.5330 C 0 0 0 0 0 0 -0.2038 -2.1304 4.5379 C 0 0 0 0 0 0 -0.1468 -0.7340 4.7362 C 0 0 0 0 0 0 -0.7443 0.1364 3.8029 C 0 0 0 0 0 0 -1.3977 -0.3942 2.6752 C 0 0 0 0 0 0 -1.4615 -1.7864 2.4713 C 0 0 0 0 0 0 -0.8611 -2.6553 3.4043 C 0 0 0 0 0 0 -2.1665 0.7191 1.5016 S 0 0 0 0 0 0 -2.6868 1.8964 2.2080 O 0 0 0 0 0 0 -3.0248 -0.0611 0.5975 O 0 0 0 0 0 0 -0.8503 1.2702 0.5648 N 0 0 1 0 0 0 -0.3292 0.4224 -0.5158 C 0 0 2 0 0 0 -0.6191 -0.6111 -0.3206 H 0 0 0 0 0 0 1.2159 0.4672 -0.5251 C 0 0 0 0 0 0 1.8420 -0.0604 0.7563 C 0 0 0 0 0 0 2.2860 0.8344 1.7528 C 0 0 0 0 0 0 2.8754 0.3432 2.9338 C 0 0 0 0 0 0 3.0227 -1.0443 3.1234 C 0 0 0 0 0 0 2.5781 -1.9406 2.1325 C 0 0 0 0 0 0 1.9895 -1.4501 0.9509 C 0 0 0 0 0 0 -0.9340 0.7856 -1.8820 C 0 0 0 0 0 0 -0.2037 1.0759 -2.8281 O 0 0 0 0 0 0 -2.2726 0.7981 -1.9595 N 0 0 0 0 0 0 -2.9743 1.0663 -3.0926 N 0 0 0 0 0 0 -4.2548 1.2080 -3.0381 C 0 0 0 0 0 0 -5.0657 1.2754 -1.8096 C 0 0 0 0 0 0 -6.1969 0.4450 -1.6764 C 0 0 0 0 0 0 -6.9824 0.4894 -0.5072 C 0 0 0 0 0 0 -6.6507 1.3773 0.5462 C 0 0 0 0 0 0 -5.5351 2.2230 0.3950 C 0 0 0 0 0 0 -4.7502 2.1796 -0.7727 C 0 0 0 0 0 0 -7.3508 1.4792 1.7274 O 0 0 0 0 0 0 -8.4199 0.5720 1.9624 C 0 0 0 0 0 0 -9.0233 0.7485 3.3440 C 0 0 0 0 0 0 -10.3746 0.4136 3.5718 C 0 0 0 0 0 0 -10.9353 0.5553 4.8564 C 0 0 0 0 0 0 -10.1457 1.0273 5.9246 C 0 0 0 0 0 0 -10.7010 1.1713 7.2129 C 0 0 0 0 0 0 -9.9058 1.6421 8.2762 C 0 0 0 0 0 0 -8.5539 1.9699 8.0552 C 0 0 0 0 0 0 -7.9941 1.8278 6.7704 C 0 0 0 0 0 0 -8.7858 1.3574 5.7024 C 0 0 0 0 0 0 -8.2302 1.2135 4.4147 C 0 0 0 0 0 0 0.4426 -2.6349 6.5355 H 0 0 0 0 0 0 -0.0656 -4.0217 5.5720 H 0 0 0 0 0 0 1.4900 -3.2449 5.2478 H 0 0 0 0 0 0 0.3614 -0.3241 5.5970 H 0 0 0 0 0 0 -0.7043 1.2070 3.9399 H 0 0 0 0 0 0 -1.9698 -2.1800 1.6037 H 0 0 0 0 0 0 -0.9057 -3.7230 3.2448 H 0 0 0 0 0 0 -0.9855 2.2366 0.2741 H 0 0 0 0 0 0 1.6024 -0.1264 -1.3557 H 0 0 0 0 0 0 1.5626 1.4857 -0.7067 H 0 0 0 0 0 0 2.1734 1.9002 1.6157 H 0 0 0 0 0 0 3.2129 1.0314 3.6949 H 0 0 0 0 0 0 3.4717 -1.4210 4.0306 H 0 0 0 0 0 0 2.6869 -3.0050 2.2800 H 0 0 0 0 0 0 1.6543 -2.1453 0.1948 H 0 0 0 0 0 0 -2.8171 0.5618 -1.1315 H 0 0 0 0 0 0 -4.7930 1.2861 -3.9833 H 0 0 0 0 0 0 -6.4597 -0.2438 -2.4662 H 0 0 0 0 0 0 -7.8323 -0.1718 -0.4421 H 0 0 0 0 0 0 -5.2699 2.9030 1.1920 H 0 0 0 0 0 0 -3.8984 2.8381 -0.8627 H 0 0 0 0 0 0 -9.1999 0.7234 1.2144 H 0 0 0 0 0 0 -8.0664 -0.4570 1.8815 H 0 0 0 0 0 0 -10.9868 0.0481 2.7604 H 0 0 0 0 0 0 -11.9722 0.2993 5.0174 H 0 0 0 0 0 0 -11.7368 0.9224 7.3913 H 0 0 0 0 0 0 -10.3337 1.7521 9.2621 H 0 0 0 0 0 0 -7.9450 2.3314 8.8711 H 0 0 0 0 0 0 -6.9568 2.0821 6.6080 H 0 0 0 0 0 0 -7.1925 1.4615 4.2427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 50 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 51 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 33 66 1 0 0 0 34 43 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 41 2 0 0 0 40 71 1 0 0 0 41 42 1 0 0 0 41 72 1 0 0 0 42 43 1 0 0 0 43 73 1 0 0 0 M END > ZINC03977472 > 12_R_11_21_14_13 > -2.40801 > 0.000100914 > 1 > 11_R_8_12_51 > 12_R_11_21_14_13 $$$$ ZINC03977482 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.8399 -1.2357 -7.1363 C 0 0 0 0 0 0 2.1504 -1.4576 -6.6391 O 0 0 0 0 0 0 2.3581 -2.5417 -5.8102 C 0 0 0 0 0 0 1.4030 -3.5688 -5.6051 C 0 0 0 0 0 0 1.6867 -4.6482 -4.7459 C 0 0 0 0 0 0 2.9261 -4.7173 -4.0841 C 0 0 0 0 0 0 3.8813 -3.7040 -4.2807 C 0 0 0 0 0 0 3.5990 -2.6189 -5.1345 C 0 0 0 0 0 0 4.5237 -1.6587 -5.3119 N 0 0 0 0 0 0 5.4379 -1.7821 -6.4431 C 0 0 0 0 0 0 6.8291 -2.3075 -6.0868 C 0 0 0 0 0 0 7.1639 -3.4302 -6.4630 O 0 0 0 0 0 0 7.6273 -1.4977 -5.3751 N 0 0 0 0 0 0 8.9347 -1.7614 -5.1107 N 0 0 0 0 0 0 9.6256 -0.9550 -4.3786 C 0 0 0 0 0 0 9.1077 0.2005 -3.6195 C 0 0 0 0 0 0 8.0190 0.0311 -2.7359 C 0 0 0 0 0 0 7.5225 1.1166 -1.9933 C 0 0 0 0 0 0 8.1237 2.3804 -2.1191 C 0 0 0 0 0 0 9.2224 2.5560 -2.9816 C 0 0 0 0 0 0 9.7305 1.4686 -3.7390 C 0 0 0 0 0 0 10.8048 1.5809 -4.5998 O 0 0 0 0 0 0 11.4137 2.8543 -4.7787 C 0 0 0 0 0 0 12.5528 2.8262 -5.7874 C 0 0 0 0 0 0 12.8511 1.6432 -6.5018 C 0 0 0 0 0 0 13.9034 1.6204 -7.4376 C 0 0 0 0 0 0 14.6653 2.7810 -7.6684 C 0 0 0 0 0 0 14.3718 3.9639 -6.9634 C 0 0 0 0 0 0 13.3197 3.9910 -6.0267 C 0 0 0 0 0 0 12.9879 5.4645 -5.1862 Cl 0 0 0 0 0 0 4.6886 -0.2890 -4.2692 S 0 0 0 0 0 0 5.6876 0.5887 -4.9005 O 0 0 0 0 0 0 4.9167 -0.8444 -2.9275 O 0 0 0 0 0 0 3.0762 0.4890 -4.3293 C 0 0 0 0 0 0 2.0723 0.0829 -3.4282 C 0 0 0 0 0 0 0.7967 0.6793 -3.4909 C 0 0 0 0 0 0 0.5329 1.6776 -4.4513 C 0 0 0 0 0 0 1.5413 2.0812 -5.3507 C 0 0 0 0 0 0 2.8174 1.4852 -5.2910 C 0 0 0 0 0 0 0.1123 -1.1657 -6.3263 H 0 0 0 0 0 0 0.8184 -0.2907 -7.6789 H 0 0 0 0 0 0 0.5384 -2.0215 -7.8298 H 0 0 0 0 0 0 0.4456 -3.5557 -6.1019 H 0 0 0 0 0 0 0.9538 -5.4285 -4.5987 H 0 0 0 0 0 0 3.1486 -5.5469 -3.4286 H 0 0 0 0 0 0 4.8348 -3.7575 -3.7737 H 0 0 0 0 0 0 5.0092 -2.4501 -7.1918 H 0 0 0 0 0 0 5.5399 -0.8217 -6.9480 H 0 0 0 0 0 0 7.2693 -0.6013 -5.0586 H 0 0 0 0 0 0 10.6991 -1.1339 -4.3117 H 0 0 0 0 0 0 7.5549 -0.9395 -2.6262 H 0 0 0 0 0 0 6.6790 0.9735 -1.3327 H 0 0 0 0 0 0 7.7435 3.2168 -1.5506 H 0 0 0 0 0 0 9.6571 3.5416 -3.0422 H 0 0 0 0 0 0 10.6723 3.5749 -5.1277 H 0 0 0 0 0 0 11.8105 3.2049 -3.8246 H 0 0 0 0 0 0 12.2737 0.7445 -6.3380 H 0 0 0 0 0 0 14.1239 0.7107 -7.9783 H 0 0 0 0 0 0 15.4728 2.7649 -8.3862 H 0 0 0 0 0 0 14.9542 4.8561 -7.1410 H 0 0 0 0 0 0 2.2881 -0.6882 -2.7025 H 0 0 0 0 0 0 0.0226 0.3704 -2.8031 H 0 0 0 0 0 0 -0.4452 2.1354 -4.4976 H 0 0 0 0 0 0 1.3369 2.8458 -6.0864 H 0 0 0 0 0 0 3.5976 1.7795 -5.9779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03977482 > 10.0817 > 5.75712e-05 > 1 $$$$ ZINC03977483 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -4.5297 -2.8679 2.0910 C 0 0 0 0 0 0 -3.2523 -3.4721 1.5451 C 0 0 0 0 0 0 -3.2838 -4.2667 0.3823 C 0 0 0 0 0 0 -2.0933 -4.8262 -0.1167 C 0 0 0 0 0 0 -0.8715 -4.5896 0.5415 C 0 0 0 0 0 0 -0.8229 -3.7868 1.7024 C 0 0 0 0 0 0 -2.0264 -3.2353 2.1997 C 0 0 0 0 0 0 0.3592 -3.5643 2.3208 N 0 0 0 0 0 0 0.4926 -3.8811 3.7445 C 0 0 0 0 0 0 0.2128 -2.7262 4.7122 C 0 0 0 0 0 0 -0.8291 -2.7250 5.3670 O 0 0 0 0 0 0 1.1271 -1.7496 4.7874 N 0 0 0 0 0 0 1.0264 -0.6682 5.6021 N 0 0 0 0 0 0 1.9330 0.2493 5.5876 C 0 0 0 0 0 0 3.1619 0.2828 4.7654 C 0 0 0 0 0 0 3.3837 1.4390 3.9860 C 0 0 0 0 0 0 4.5379 1.5606 3.1912 C 0 0 0 0 0 0 5.4924 0.5293 3.1844 C 0 0 0 0 0 0 5.2910 -0.6212 3.9689 C 0 0 0 0 0 0 4.1241 -0.7626 4.7609 C 0 0 0 0 0 0 3.8923 -1.8735 5.5426 O 0 0 0 0 0 0 4.5348 -3.0955 5.1982 C 0 0 0 0 0 0 3.7547 -4.2980 5.6997 C 0 0 0 0 0 0 2.8214 -4.1675 6.7518 C 0 0 0 0 0 0 2.0783 -5.2835 7.1837 C 0 0 0 0 0 0 2.2720 -6.5377 6.5747 C 0 0 0 0 0 0 3.2103 -6.6758 5.5342 C 0 0 0 0 0 0 3.9512 -5.5593 5.0986 C 0 0 0 0 0 0 1.3589 -7.9030 7.0986 Cl 0 0 0 0 0 0 1.7491 -2.8835 1.5242 S 0 0 0 0 0 0 2.6527 -2.4112 2.5837 O 0 0 0 0 0 0 2.2005 -3.8911 0.5538 O 0 0 0 0 0 0 1.0683 -1.4672 0.6636 C 0 0 0 0 0 0 0.7108 -1.5750 -0.6945 C 0 0 0 0 0 0 0.1583 -0.4617 -1.3595 C 0 0 0 0 0 0 -0.0342 0.7498 -0.6640 C 0 0 0 0 0 0 0.3232 0.8520 0.6962 C 0 0 0 0 0 0 0.8755 -0.2597 1.3634 C 0 0 0 0 0 0 -5.3936 -3.4825 1.8366 H 0 0 0 0 0 0 -4.4857 -2.7852 3.1777 H 0 0 0 0 0 0 -4.6818 -1.8708 1.6772 H 0 0 0 0 0 0 -4.2185 -4.4536 -0.1273 H 0 0 0 0 0 0 -2.1161 -5.4431 -1.0030 H 0 0 0 0 0 0 0.0281 -5.0413 0.1496 H 0 0 0 0 0 0 -2.0223 -2.6127 3.0818 H 0 0 0 0 0 0 -0.1763 -4.7053 3.9968 H 0 0 0 0 0 0 1.4945 -4.2641 3.9347 H 0 0 0 0 0 0 1.9734 -1.8234 4.2275 H 0 0 0 0 0 0 1.7674 1.1131 6.2317 H 0 0 0 0 0 0 2.6600 2.2416 3.9897 H 0 0 0 0 0 0 4.6939 2.4469 2.5927 H 0 0 0 0 0 0 6.3843 0.6215 2.5813 H 0 0 0 0 0 0 6.0516 -1.3868 3.9534 H 0 0 0 0 0 0 4.6357 -3.1984 4.1167 H 0 0 0 0 0 0 5.5364 -3.1156 5.6290 H 0 0 0 0 0 0 2.6550 -3.2070 7.2198 H 0 0 0 0 0 0 1.3549 -5.1756 7.9789 H 0 0 0 0 0 0 3.3567 -7.6391 5.0679 H 0 0 0 0 0 0 4.6615 -5.6715 4.2921 H 0 0 0 0 0 0 0.8571 -2.5113 -1.2136 H 0 0 0 0 0 0 -0.1209 -0.5388 -2.4006 H 0 0 0 0 0 0 -0.4609 1.6018 -1.1745 H 0 0 0 0 0 0 0.1694 1.7796 1.2286 H 0 0 0 0 0 0 1.1463 -0.1948 2.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 46 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 48 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC03977483 > 6.67738 > 0.000111849 > 1 $$$$ ZINC03977484 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 4.2131 2.5650 -6.5592 C 0 0 0 0 0 0 3.5719 1.2481 -6.1606 C 0 0 0 0 0 0 2.4468 1.2547 -5.3118 C 0 0 0 0 0 0 1.8341 0.0479 -4.9282 C 0 0 0 0 0 0 2.3391 -1.1901 -5.3834 C 0 0 0 0 0 0 3.4598 -1.1898 -6.2423 C 0 0 0 0 0 0 4.0811 0.0156 -6.6307 C 0 0 0 0 0 0 5.2854 -0.0320 -7.5541 C 0 0 0 0 0 0 1.7688 -2.3611 -5.0167 N 0 0 0 0 0 0 0.3317 -2.5548 -5.2227 C 0 0 0 0 0 0 -0.5666 -2.1895 -4.0360 C 0 0 0 0 0 0 -1.2634 -1.1770 -4.0948 O 0 0 0 0 0 0 -0.5380 -2.9985 -2.9681 N 0 0 0 0 0 0 -1.2790 -2.8103 -1.8460 N 0 0 0 0 0 0 -1.1705 -3.6181 -0.8463 C 0 0 0 0 0 0 -0.3094 -4.8166 -0.7516 C 0 0 0 0 0 0 0.5604 -4.8992 0.3574 C 0 0 0 0 0 0 1.3977 -6.0157 0.5336 C 0 0 0 0 0 0 1.3575 -7.0714 -0.3931 C 0 0 0 0 0 0 0.4837 -7.0085 -1.4941 C 0 0 0 0 0 0 -0.3525 -5.8811 -1.6916 C 0 0 0 0 0 0 -1.2212 -5.7836 -2.7569 O 0 0 0 0 0 0 -0.9447 -6.5362 -3.9324 C 0 0 0 0 0 0 -1.5507 -5.8899 -5.1658 C 0 0 0 0 0 0 -2.6182 -4.9721 -5.0512 C 0 0 0 0 0 0 -3.1477 -4.3525 -6.2000 C 0 0 0 0 0 0 -2.6214 -4.6552 -7.4699 C 0 0 0 0 0 0 -1.5659 -5.5789 -7.5908 C 0 0 0 0 0 0 -1.0327 -6.1961 -6.4419 C 0 0 0 0 0 0 -3.2650 -3.8932 -8.8763 Cl 0 0 0 0 0 0 2.6477 -3.6711 -4.2799 S 0 0 0 0 0 0 3.5384 -4.2063 -5.3196 O 0 0 0 0 0 0 1.6497 -4.5378 -3.6358 O 0 0 0 0 0 0 3.6103 -2.8502 -3.0114 C 0 0 0 0 0 0 3.0100 -2.5541 -1.7716 C 0 0 0 0 0 0 3.7567 -1.8926 -0.7762 C 0 0 0 0 0 0 5.0962 -1.5297 -1.0261 C 0 0 0 0 0 0 5.6916 -1.8256 -2.2697 C 0 0 0 0 0 0 4.9472 -2.4877 -3.2668 C 0 0 0 0 0 0 4.1834 2.6915 -7.6416 H 0 0 0 0 0 0 3.6947 3.4124 -6.1100 H 0 0 0 0 0 0 5.2527 2.5981 -6.2331 H 0 0 0 0 0 0 2.0424 2.1872 -4.9458 H 0 0 0 0 0 0 0.9812 0.0939 -4.2682 H 0 0 0 0 0 0 3.8460 -2.1251 -6.6196 H 0 0 0 0 0 0 5.0777 0.5055 -8.4794 H 0 0 0 0 0 0 6.1528 0.4223 -7.0750 H 0 0 0 0 0 0 5.5475 -1.0576 -7.8159 H 0 0 0 0 0 0 0.0078 -1.9726 -6.0866 H 0 0 0 0 0 0 0.1451 -3.5924 -5.4972 H 0 0 0 0 0 0 0.0481 -3.8297 -2.9962 H 0 0 0 0 0 0 -1.7572 -3.3819 0.0417 H 0 0 0 0 0 0 0.5935 -4.0967 1.0805 H 0 0 0 0 0 0 2.0650 -6.0652 1.3823 H 0 0 0 0 0 0 1.9933 -7.9346 -0.2578 H 0 0 0 0 0 0 0.4656 -7.8434 -2.1778 H 0 0 0 0 0 0 0.1292 -6.6242 -4.1033 H 0 0 0 0 0 0 -1.3474 -7.5438 -3.8238 H 0 0 0 0 0 0 -3.0231 -4.7221 -4.0802 H 0 0 0 0 0 0 -3.9542 -3.6397 -6.1058 H 0 0 0 0 0 0 -1.1631 -5.8089 -8.5663 H 0 0 0 0 0 0 -0.2152 -6.8956 -6.5422 H 0 0 0 0 0 0 1.9811 -2.8302 -1.5942 H 0 0 0 0 0 0 3.3007 -1.6593 0.1753 H 0 0 0 0 0 0 5.6673 -1.0188 -0.2636 H 0 0 0 0 0 0 6.7166 -1.5415 -2.4607 H 0 0 0 0 0 0 5.3886 -2.7135 -4.2268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 15 16 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977484 > 3.59435 > 0.000125621 > 1 $$$$ ZINC03977497 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.4733 -2.9116 -5.0005 C 0 0 0 0 0 0 2.7864 -2.6420 -4.5348 O 0 0 0 0 0 0 3.0369 -2.7680 -3.1832 C 0 0 0 0 0 0 2.1342 -3.3668 -2.2691 C 0 0 0 0 0 0 2.4604 -3.4658 -0.9024 C 0 0 0 0 0 0 3.6910 -2.9719 -0.4325 C 0 0 0 0 0 0 4.5944 -2.3763 -1.3308 C 0 0 0 0 0 0 4.2687 -2.2686 -2.6978 C 0 0 0 0 0 0 5.1438 -1.6966 -3.5436 N 0 0 0 0 0 0 6.1190 -2.5537 -4.2109 C 0 0 0 0 0 0 7.5212 -2.5312 -3.5994 C 0 0 0 0 0 0 7.9416 -3.5307 -3.0180 O 0 0 0 0 0 0 8.2353 -1.4045 -3.7414 N 0 0 0 0 0 0 9.5428 -1.2820 -3.3861 N 0 0 0 0 0 0 10.1470 -0.1512 -3.5201 C 0 0 0 0 0 0 9.5170 1.1229 -3.9030 C 0 0 0 0 0 0 10.0291 1.8582 -4.9909 C 0 0 0 0 0 0 9.4355 3.0789 -5.3705 C 0 0 0 0 0 0 8.3218 3.5879 -4.6565 C 0 0 0 0 0 0 7.8314 2.8585 -3.5562 C 0 0 0 0 0 0 8.4245 1.6398 -3.1769 C 0 0 0 0 0 0 7.6733 4.7642 -4.9606 O 0 0 0 0 0 0 8.1056 5.5018 -6.0966 C 0 0 0 0 0 0 7.2777 6.7566 -6.3140 C 0 0 0 0 0 0 7.1910 7.3273 -7.6017 C 0 0 0 0 0 0 6.4376 8.5001 -7.8088 C 0 0 0 0 0 0 5.7722 9.1109 -6.7287 C 0 0 0 0 0 0 5.8624 8.5503 -5.4405 C 0 0 0 0 0 0 6.6157 7.3778 -5.2326 C 0 0 0 0 0 0 4.8504 10.5458 -6.9837 Cl 0 0 0 0 0 0 5.2080 0.0057 -3.8433 S 0 0 0 0 0 0 6.1588 0.1879 -4.9524 O 0 0 0 0 0 0 5.4559 0.6208 -2.5316 O 0 0 0 0 0 0 3.5519 0.4114 -4.3926 C 0 0 0 0 0 0 2.5640 0.7401 -3.4436 C 0 0 0 0 0 0 1.2556 1.0390 -3.8745 C 0 0 0 0 0 0 0.9435 1.0095 -5.2493 C 0 0 0 0 0 0 1.9361 0.6810 -6.1956 C 0 0 0 0 0 0 3.2450 0.3800 -5.7670 C 0 0 0 0 0 0 1.4108 -2.6613 -6.0594 H 0 0 0 0 0 0 1.2222 -3.9677 -4.8955 H 0 0 0 0 0 0 0.7319 -2.3069 -4.4761 H 0 0 0 0 0 0 1.1857 -3.7657 -2.5930 H 0 0 0 0 0 0 1.7673 -3.9272 -0.2137 H 0 0 0 0 0 0 3.9462 -3.0513 0.6144 H 0 0 0 0 0 0 5.5408 -1.9977 -0.9701 H 0 0 0 0 0 0 5.7665 -3.5863 -4.2033 H 0 0 0 0 0 0 6.1881 -2.2872 -5.2653 H 0 0 0 0 0 0 7.8059 -0.6000 -4.1895 H 0 0 0 0 0 0 11.2218 -0.1300 -3.3380 H 0 0 0 0 0 0 10.8737 1.4812 -5.5496 H 0 0 0 0 0 0 9.8531 3.6029 -6.2160 H 0 0 0 0 0 0 6.9836 3.2309 -2.9995 H 0 0 0 0 0 0 8.0292 1.0982 -2.3286 H 0 0 0 0 0 0 9.1467 5.8039 -5.9737 H 0 0 0 0 0 0 8.0356 4.8778 -6.9892 H 0 0 0 0 0 0 7.7004 6.8662 -8.4353 H 0 0 0 0 0 0 6.3691 8.9339 -8.7956 H 0 0 0 0 0 0 5.3539 9.0209 -4.6119 H 0 0 0 0 0 0 6.6822 6.9545 -4.2404 H 0 0 0 0 0 0 2.8177 0.7530 -2.3932 H 0 0 0 0 0 0 0.4939 1.2909 -3.1506 H 0 0 0 0 0 0 -0.0596 1.2412 -5.5789 H 0 0 0 0 0 0 1.6948 0.6592 -7.2486 H 0 0 0 0 0 0 4.0141 0.1210 -6.4799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03977497 > 2.13585 > 8.19867e-05 > 1 $$$$ ZINC03977517 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.1185 5.3334 -3.0933 C 0 0 0 0 0 0 0.3058 4.0375 -2.3324 C 0 0 0 0 0 0 -0.0776 3.9541 -0.9765 C 0 0 0 0 0 0 0.0804 2.7443 -0.2715 C 0 0 0 0 0 0 0.6230 1.6230 -0.9260 C 0 0 0 0 0 0 1.0107 1.6986 -2.2780 C 0 0 0 0 0 0 0.8494 2.9085 -2.9822 C 0 0 0 0 0 0 0.8343 0.0934 -0.0181 S 0 0 0 0 0 0 1.1493 0.3932 1.3846 O 0 0 0 0 0 0 1.6841 -0.8123 -0.8053 O 0 0 0 0 0 0 -0.7328 -0.5837 -0.0218 N 0 0 1 0 0 0 -1.2085 -1.2907 -1.2185 C 0 0 2 0 0 0 -0.6253 -0.9570 -2.0779 H 0 0 0 0 0 0 -2.6837 -0.9237 -1.4991 C 0 0 0 0 0 0 -2.8946 0.5553 -1.7824 C 0 0 0 0 0 0 -3.3593 1.4159 -0.7654 C 0 0 0 0 0 0 -3.5660 2.7828 -1.0343 C 0 0 0 0 0 0 -3.3085 3.2946 -2.3206 C 0 0 0 0 0 0 -2.8416 2.4395 -3.3372 C 0 0 0 0 0 0 -2.6356 1.0724 -3.0694 C 0 0 0 0 0 0 -0.9927 -2.8096 -1.1189 C 0 0 0 0 0 0 -1.9434 -3.5814 -1.2346 O 0 0 0 0 0 0 0.2583 -3.2201 -0.8668 N 0 0 0 0 0 0 0.6385 -4.5221 -0.7859 N 0 0 0 0 0 0 1.8240 -4.8214 -0.3734 C 0 0 0 0 0 0 2.8026 -3.8885 0.2229 C 0 0 0 0 0 0 2.4167 -3.0478 1.2920 C 0 0 0 0 0 0 3.3373 -2.1572 1.8717 C 0 0 0 0 0 0 4.6587 -2.1135 1.3961 C 0 0 0 0 0 0 5.0600 -2.9628 0.3478 C 0 0 0 0 0 0 4.1393 -3.8626 -0.2491 C 0 0 0 0 0 0 4.4757 -4.7181 -1.2798 O 0 0 0 0 0 0 5.7810 -4.6437 -1.8383 C 0 0 0 0 0 0 5.9577 -5.6009 -3.0035 C 0 0 0 0 0 0 7.2469 -6.0599 -3.3474 C 0 0 0 0 0 0 7.4216 -6.9346 -4.4380 C 0 0 0 0 0 0 6.3081 -7.3498 -5.1936 C 0 0 0 0 0 0 5.0203 -6.8880 -4.8598 C 0 0 0 0 0 0 4.8458 -6.0132 -3.7696 C 0 0 0 0 0 0 0.2138 6.1928 -2.4290 H 0 0 0 0 0 0 0.8642 5.4347 -3.8825 H 0 0 0 0 0 0 -0.8713 5.3596 -3.5496 H 0 0 0 0 0 0 -0.5025 4.8114 -0.4746 H 0 0 0 0 0 0 -0.2135 2.6651 0.7647 H 0 0 0 0 0 0 1.4292 0.8313 -2.7667 H 0 0 0 0 0 0 1.1415 2.9643 -4.0210 H 0 0 0 0 0 0 -0.9078 -1.1071 0.8338 H 0 0 0 0 0 0 -3.3136 -1.2267 -0.6612 H 0 0 0 0 0 0 -3.0513 -1.4854 -2.3600 H 0 0 0 0 0 0 -3.5565 1.0306 0.2246 H 0 0 0 0 0 0 -3.9210 3.4386 -0.2529 H 0 0 0 0 0 0 -3.4643 4.3435 -2.5260 H 0 0 0 0 0 0 -2.6397 2.8329 -4.3227 H 0 0 0 0 0 0 -2.2805 0.4232 -3.8567 H 0 0 0 0 0 0 0.9957 -2.5250 -0.7624 H 0 0 0 0 0 0 2.1431 -5.8596 -0.4710 H 0 0 0 0 0 0 1.4044 -3.0791 1.6683 H 0 0 0 0 0 0 3.0251 -1.5025 2.6734 H 0 0 0 0 0 0 5.3664 -1.4266 1.8373 H 0 0 0 0 0 0 6.0853 -2.9001 0.0188 H 0 0 0 0 0 0 5.9792 -3.6340 -2.2011 H 0 0 0 0 0 0 6.5221 -4.8834 -1.0741 H 0 0 0 0 0 0 8.1061 -5.7436 -2.7739 H 0 0 0 0 0 0 8.4100 -7.2869 -4.6955 H 0 0 0 0 0 0 6.4412 -8.0211 -6.0298 H 0 0 0 0 0 0 4.1648 -7.2035 -5.4395 H 0 0 0 0 0 0 3.8546 -5.6606 -3.5214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977517 > 12_R_11_21_14_13 > 0.888468 > 8.81851e-05 > 1 > 11_R_8_12_47 > 12_R_11_21_14_13 $$$$ ZINC03977518 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.5393 -2.9578 -5.1367 C 0 0 0 0 0 0 2.8372 -2.6741 -4.6379 O 0 0 0 0 0 0 3.0591 -2.8125 -3.2826 C 0 0 0 0 0 0 2.1440 -3.4331 -2.3957 C 0 0 0 0 0 0 2.4407 -3.5432 -1.0232 C 0 0 0 0 0 0 3.6538 -3.0387 -0.5202 C 0 0 0 0 0 0 4.5692 -2.4214 -1.3912 C 0 0 0 0 0 0 4.2730 -2.3028 -2.7640 C 0 0 0 0 0 0 5.1594 -1.7103 -3.5835 N 0 0 0 0 0 0 6.1534 -2.5490 -4.2464 C 0 0 0 0 0 0 7.5442 -2.5239 -3.6095 C 0 0 0 0 0 0 7.9624 -3.5281 -3.0345 O 0 0 0 0 0 0 8.2508 -1.3893 -3.7225 N 0 0 0 0 0 0 9.5509 -1.2609 -3.3435 N 0 0 0 0 0 0 10.1458 -0.1220 -3.4482 C 0 0 0 0 0 0 9.5086 1.1529 -3.8167 C 0 0 0 0 0 0 10.0308 1.9146 -4.8814 C 0 0 0 0 0 0 9.4311 3.1366 -5.2466 C 0 0 0 0 0 0 8.3013 3.6208 -4.5406 C 0 0 0 0 0 0 7.8002 2.8647 -3.4633 C 0 0 0 0 0 0 8.3991 1.6444 -3.0987 C 0 0 0 0 0 0 7.6464 4.7969 -4.8318 O 0 0 0 0 0 0 8.0942 5.5624 -5.9449 C 0 0 0 0 0 0 7.2650 6.8177 -6.1747 C 0 0 0 0 0 0 6.1780 7.1271 -5.3257 C 0 0 0 0 0 0 5.4123 8.2897 -5.5404 C 0 0 0 0 0 0 5.7274 9.1528 -6.6065 C 0 0 0 0 0 0 6.8085 8.8511 -7.4565 C 0 0 0 0 0 0 7.5768 7.6892 -7.2449 C 0 0 0 0 0 0 8.8956 7.3549 -8.3110 Cl 0 0 0 0 0 0 5.2100 -0.0039 -3.8613 S 0 0 0 0 0 0 6.1846 0.2037 -4.9448 O 0 0 0 0 0 0 5.4177 0.5989 -2.5369 O 0 0 0 0 0 0 3.5627 0.3875 -4.4462 C 0 0 0 0 0 0 2.5472 0.6900 -3.5178 C 0 0 0 0 0 0 1.2458 0.9770 -3.9771 C 0 0 0 0 0 0 0.9681 0.9620 -5.3596 C 0 0 0 0 0 0 1.9883 0.6599 -6.2851 C 0 0 0 0 0 0 3.2902 0.3708 -5.8281 C 0 0 0 0 0 0 1.3016 -4.0185 -5.0488 H 0 0 0 0 0 0 0.7772 -2.3698 -4.6233 H 0 0 0 0 0 0 1.4976 -2.6969 -6.1941 H 0 0 0 0 0 0 1.2084 -3.8406 -2.7453 H 0 0 0 0 0 0 1.7385 -4.0213 -0.3553 H 0 0 0 0 0 0 3.8866 -3.1266 0.5313 H 0 0 0 0 0 0 5.5023 -2.0348 -1.0053 H 0 0 0 0 0 0 5.8100 -3.5846 -4.2608 H 0 0 0 0 0 0 6.2391 -2.2658 -5.2953 H 0 0 0 0 0 0 7.8225 -0.5822 -4.1670 H 0 0 0 0 0 0 11.2176 -0.0937 -3.2500 H 0 0 0 0 0 0 10.8881 1.5574 -5.4338 H 0 0 0 0 0 0 9.8571 3.6812 -6.0751 H 0 0 0 0 0 0 6.9402 3.2178 -2.9130 H 0 0 0 0 0 0 7.9952 1.0820 -2.2682 H 0 0 0 0 0 0 9.1308 5.8651 -5.7884 H 0 0 0 0 0 0 8.0485 4.9551 -6.8505 H 0 0 0 0 0 0 5.9250 6.4736 -4.5032 H 0 0 0 0 0 0 4.5834 8.5179 -4.8854 H 0 0 0 0 0 0 5.1413 10.0453 -6.7725 H 0 0 0 0 0 0 7.0520 9.5124 -8.2751 H 0 0 0 0 0 0 2.7747 0.6916 -2.4614 H 0 0 0 0 0 0 0.4629 1.2083 -3.2691 H 0 0 0 0 0 0 -0.0297 1.1841 -5.7110 H 0 0 0 0 0 0 1.7735 0.6490 -7.3440 H 0 0 0 0 0 0 4.0802 0.1320 -6.5251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 14 15 2 0 0 0 15 16 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03977518 > 4.23487 > 7.19802e-05 > 1 $$$$ ZINC03977520 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.3078 3.1570 -6.0654 C 0 0 0 0 0 0 0.5176 2.1961 -5.2351 C 0 0 0 0 0 0 1.8179 2.5588 -4.8236 C 0 0 0 0 0 0 2.5871 1.6722 -4.0439 C 0 0 0 0 0 0 2.0468 0.4244 -3.6722 C 0 0 0 0 0 0 0.7505 0.0580 -4.0798 C 0 0 0 0 0 0 -0.0147 0.9433 -4.8640 C 0 0 0 0 0 0 2.9672 -0.7146 -2.6329 S 0 0 0 0 0 0 3.8220 -1.5273 -3.5063 O 0 0 0 0 0 0 2.0286 -1.3411 -1.6888 O 0 0 0 0 0 0 4.0160 0.2654 -1.6959 N 0 0 2 0 0 0 3.5742 0.8639 -0.4291 C 0 0 1 0 0 0 3.1989 0.0574 0.2029 H 0 0 0 0 0 0 4.7774 1.4982 0.3062 C 0 0 0 0 0 0 5.8518 0.4911 0.6846 C 0 0 0 0 0 0 5.6806 -0.3308 1.8189 C 0 0 0 0 0 0 6.6727 -1.2661 2.1720 C 0 0 0 0 0 0 7.8404 -1.3827 1.3937 C 0 0 0 0 0 0 8.0163 -0.5627 0.2626 C 0 0 0 0 0 0 7.0251 0.3734 -0.0910 C 0 0 0 0 0 0 2.4292 1.8707 -0.5900 C 0 0 0 0 0 0 2.6771 3.0716 -0.6893 O 0 0 0 0 0 0 1.1910 1.3617 -0.6605 N 0 0 0 0 0 0 0.0641 2.1136 -0.7528 N 0 0 0 0 0 0 -1.0773 1.5635 -0.9936 C 0 0 0 0 0 0 -1.3508 0.1215 -1.1453 C 0 0 0 0 0 0 -0.8188 -0.8490 -0.2670 C 0 0 0 0 0 0 -1.0842 -2.2178 -0.4668 C 0 0 0 0 0 0 -1.9062 -2.6396 -1.5404 C 0 0 0 0 0 0 -2.4645 -1.6653 -2.3898 C 0 0 0 0 0 0 -2.1952 -0.2975 -2.1937 C 0 0 0 0 0 0 -2.2109 -3.9532 -1.8181 O 0 0 0 0 0 0 -1.5909 -4.9697 -1.0394 C 0 0 0 0 0 0 -1.9754 -6.3625 -1.5057 C 0 0 0 0 0 0 -1.9846 -7.4355 -0.5894 C 0 0 0 0 0 0 -2.3215 -8.7340 -1.0201 C 0 0 0 0 0 0 -2.6447 -8.9666 -2.3710 C 0 0 0 0 0 0 -2.6283 -7.9008 -3.2913 C 0 0 0 0 0 0 -2.2914 -6.6026 -2.8602 C 0 0 0 0 0 0 0.3275 3.7299 -6.7416 H 0 0 0 0 0 0 -1.0438 2.6238 -6.6680 H 0 0 0 0 0 0 -0.8360 3.8560 -5.4163 H 0 0 0 0 0 0 2.2277 3.5208 -5.0972 H 0 0 0 0 0 0 3.5771 1.9577 -3.7255 H 0 0 0 0 0 0 0.3502 -0.9004 -3.7805 H 0 0 0 0 0 0 -1.0101 0.6578 -5.1726 H 0 0 0 0 0 0 4.6579 0.8227 -2.2521 H 0 0 0 0 0 0 5.2211 2.2884 -0.3016 H 0 0 0 0 0 0 4.4376 1.9897 1.2198 H 0 0 0 0 0 0 4.7878 -0.2499 2.4218 H 0 0 0 0 0 0 6.5374 -1.8960 3.0392 H 0 0 0 0 0 0 8.6002 -2.1020 1.6631 H 0 0 0 0 0 0 8.9111 -0.6537 -0.3359 H 0 0 0 0 0 0 7.1695 0.9951 -0.9623 H 0 0 0 0 0 0 1.0700 0.3554 -0.7029 H 0 0 0 0 0 0 -1.9288 2.2318 -1.1263 H 0 0 0 0 0 0 -0.2020 -0.5540 0.5692 H 0 0 0 0 0 0 -0.6409 -2.9241 0.2181 H 0 0 0 0 0 0 -3.1011 -1.9758 -3.2055 H 0 0 0 0 0 0 -2.6266 0.4281 -2.8682 H 0 0 0 0 0 0 -0.5049 -4.8823 -1.1017 H 0 0 0 0 0 0 -1.8809 -4.8588 0.0067 H 0 0 0 0 0 0 -1.7335 -7.2655 0.4475 H 0 0 0 0 0 0 -2.3301 -9.5521 -0.3146 H 0 0 0 0 0 0 -2.9024 -9.9624 -2.7019 H 0 0 0 0 0 0 -2.8721 -8.0780 -4.3288 H 0 0 0 0 0 0 -2.2760 -5.7889 -3.5711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977520 > 12_S_11_21_14_13 > -1.50281 > 9.96854e-05 > 1 > 11_S_8_12_47 > 12_S_11_21_14_13 $$$$ ZINC03977521 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.8067 -3.0487 5.4844 C 0 0 0 0 0 0 0.1419 -2.1028 4.5063 C 0 0 0 0 0 0 0.3042 -0.7084 4.6536 C 0 0 0 0 0 0 -0.3048 0.1735 3.7388 C 0 0 0 0 0 0 -1.0771 -0.3434 2.6822 C 0 0 0 0 0 0 -1.2500 -1.7331 2.5323 C 0 0 0 0 0 0 -0.6384 -2.6138 3.4467 C 0 0 0 0 0 0 -1.8572 0.7855 1.5310 S 0 0 0 0 0 0 -2.2311 2.0219 2.2289 O 0 0 0 0 0 0 -2.8406 0.0431 0.7279 O 0 0 0 0 0 0 -0.5855 1.2045 0.4730 N 0 0 1 0 0 0 -0.2312 0.2939 -0.6234 C 0 0 2 0 0 0 -0.5879 -0.7072 -0.3771 H 0 0 0 0 0 0 1.3057 0.2066 -0.7633 C 0 0 0 0 0 0 1.9916 -0.3516 0.4737 C 0 0 0 0 0 0 2.5855 0.5185 1.4125 C 0 0 0 0 0 0 3.2277 -0.0019 2.5526 C 0 0 0 0 0 0 3.2784 -1.3939 2.7590 C 0 0 0 0 0 0 2.6850 -2.2653 1.8257 C 0 0 0 0 0 0 2.0434 -1.7458 0.6847 C 0 0 0 0 0 0 -0.9195 0.6817 -1.9422 C 0 0 0 0 0 0 -0.2507 0.9018 -2.9508 O 0 0 0 0 0 0 -2.2554 0.7957 -1.9101 N 0 0 0 0 0 0 -3.0239 1.1036 -2.9883 N 0 0 0 0 0 0 -4.2831 1.3388 -2.8401 C 0 0 0 0 0 0 -4.9979 1.4766 -1.5586 C 0 0 0 0 0 0 -6.1940 0.7598 -1.3523 C 0 0 0 0 0 0 -6.8982 0.8772 -0.1374 C 0 0 0 0 0 0 -6.4184 1.7259 0.8909 C 0 0 0 0 0 0 -5.2348 2.4563 0.6697 C 0 0 0 0 0 0 -4.5320 2.3412 -0.5446 C 0 0 0 0 0 0 -7.0354 1.8967 2.1103 O 0 0 0 0 0 0 -8.2059 1.1385 2.3899 C 0 0 0 0 0 0 -8.7607 1.4129 3.7772 C 0 0 0 0 0 0 -9.6778 0.5085 4.3534 C 0 0 0 0 0 0 -10.2126 0.7566 5.6330 C 0 0 0 0 0 0 -9.8359 1.9138 6.3415 C 0 0 0 0 0 0 -8.9259 2.8233 5.7689 C 0 0 0 0 0 0 -8.3916 2.5750 4.4893 C 0 0 0 0 0 0 1.7536 -2.6386 5.8369 H 0 0 0 0 0 0 0.1606 -3.2144 6.3468 H 0 0 0 0 0 0 1.0125 -4.0124 5.0177 H 0 0 0 0 0 0 0.9006 -0.3097 5.4614 H 0 0 0 0 0 0 -0.1847 1.2424 3.8367 H 0 0 0 0 0 0 -1.8503 -2.1156 1.7203 H 0 0 0 0 0 0 -0.7695 -3.6799 3.3299 H 0 0 0 0 0 0 -0.6650 2.1728 0.1683 H 0 0 0 0 0 0 1.5687 -0.4313 -1.6092 H 0 0 0 0 0 0 1.7198 1.1887 -0.9969 H 0 0 0 0 0 0 2.5470 1.5878 1.2627 H 0 0 0 0 0 0 3.6794 0.6675 3.2701 H 0 0 0 0 0 0 3.7676 -1.7929 3.6355 H 0 0 0 0 0 0 2.7202 -3.3328 1.9864 H 0 0 0 0 0 0 1.5933 -2.4222 -0.0274 H 0 0 0 0 0 0 -2.7463 0.6130 -1.0363 H 0 0 0 0 0 0 -4.8821 1.4470 -3.7449 H 0 0 0 0 0 0 -6.5722 0.1034 -2.1227 H 0 0 0 0 0 0 -7.8031 0.3018 -0.0192 H 0 0 0 0 0 0 -4.8551 3.1044 1.4468 H 0 0 0 0 0 0 -3.6282 2.9154 -0.6884 H 0 0 0 0 0 0 -8.9863 1.3749 1.6651 H 0 0 0 0 0 0 -7.9816 0.0733 2.3128 H 0 0 0 0 0 0 -9.9726 -0.3801 3.8143 H 0 0 0 0 0 0 -10.9122 0.0595 6.0710 H 0 0 0 0 0 0 -10.2451 2.1048 7.3231 H 0 0 0 0 0 0 -8.6365 3.7126 6.3099 H 0 0 0 0 0 0 -7.6953 3.2794 4.0567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977521 > 12_R_11_21_14_13 > -4.4651 > 8.99126e-05 > 1 > 11_R_8_12_47 > 12_R_11_21_14_13 $$$$ ZINC03977522 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -0.2739 3.2024 -6.0895 C 0 0 0 0 0 0 0.5378 2.2321 -5.2566 C 0 0 0 0 0 0 1.8376 2.5833 -4.8338 C 0 0 0 0 0 0 2.5939 1.6881 -4.0515 C 0 0 0 0 0 0 2.0413 0.4432 -3.6883 C 0 0 0 0 0 0 0.7454 0.0882 -4.1073 C 0 0 0 0 0 0 -0.0071 0.9821 -4.8940 C 0 0 0 0 0 0 2.9449 -0.7065 -2.6460 S 0 0 0 0 0 0 3.8001 -1.5224 -3.5158 O 0 0 0 0 0 0 1.9944 -1.3299 -1.7117 O 0 0 0 0 0 0 3.9936 0.2625 -1.6973 N 0 0 2 0 0 0 3.5465 0.8624 -0.4329 C 0 0 1 0 0 0 3.1667 0.0564 0.1972 H 0 0 0 0 0 0 4.7470 1.4952 0.3081 C 0 0 0 0 0 0 5.8190 0.4870 0.6900 C 0 0 0 0 0 0 5.6406 -0.3389 1.8203 C 0 0 0 0 0 0 6.6305 -1.2753 2.1766 C 0 0 0 0 0 0 7.8032 -1.3891 1.4056 C 0 0 0 0 0 0 7.9864 -0.5651 0.2785 C 0 0 0 0 0 0 6.9974 0.3721 -0.0783 C 0 0 0 0 0 0 2.4037 1.8710 -0.5995 C 0 0 0 0 0 0 2.6534 3.0714 -0.6987 O 0 0 0 0 0 0 1.1655 1.3629 -0.6751 N 0 0 0 0 0 0 0.0391 2.1141 -0.7796 N 0 0 0 0 0 0 -1.0998 1.5600 -1.0231 C 0 0 0 0 0 0 -1.3670 0.1157 -1.1629 C 0 0 0 0 0 0 -0.8473 -0.8413 -0.2628 C 0 0 0 0 0 0 -1.1026 -2.2136 -0.4507 C 0 0 0 0 0 0 -1.9015 -2.6524 -1.5350 C 0 0 0 0 0 0 -2.4487 -1.6911 -2.4062 C 0 0 0 0 0 0 -2.1900 -0.3196 -2.2214 C 0 0 0 0 0 0 -2.1927 -3.9711 -1.8036 O 0 0 0 0 0 0 -1.5814 -4.9741 -1.0018 C 0 0 0 0 0 0 -1.9451 -6.3714 -1.4688 C 0 0 0 0 0 0 -2.1554 -6.6338 -2.8397 C 0 0 0 0 0 0 -2.4744 -7.9363 -3.2721 C 0 0 0 0 0 0 -2.5784 -8.9829 -2.3351 C 0 0 0 0 0 0 -2.3607 -8.7273 -0.9677 C 0 0 0 0 0 0 -2.0416 -7.4255 -0.5360 C 0 0 0 0 0 0 -2.4826 -10.0093 0.1794 Cl 0 0 0 0 0 0 0.3711 3.7732 -6.7584 H 0 0 0 0 0 0 -1.0090 2.6772 -6.7001 H 0 0 0 0 0 0 -0.8019 3.9028 -5.4419 H 0 0 0 0 0 0 2.2569 3.5431 -5.1008 H 0 0 0 0 0 0 3.5836 1.9650 -3.7243 H 0 0 0 0 0 0 0.3359 -0.8683 -3.8146 H 0 0 0 0 0 0 -1.0022 0.7058 -5.2114 H 0 0 0 0 0 0 4.6455 0.8152 -2.2466 H 0 0 0 0 0 0 5.1938 2.2857 -0.2970 H 0 0 0 0 0 0 4.4036 1.9860 1.2207 H 0 0 0 0 0 0 4.7440 -0.2601 2.4179 H 0 0 0 0 0 0 6.4898 -1.9081 3.0408 H 0 0 0 0 0 0 8.5614 -2.1091 1.6774 H 0 0 0 0 0 0 8.8852 -0.6538 -0.3143 H 0 0 0 0 0 0 7.1476 0.9970 -0.9463 H 0 0 0 0 0 0 1.0448 0.3565 -0.7164 H 0 0 0 0 0 0 -1.9522 2.2248 -1.1677 H 0 0 0 0 0 0 -0.2470 -0.5324 0.5804 H 0 0 0 0 0 0 -0.6689 -2.9090 0.2513 H 0 0 0 0 0 0 -3.0681 -2.0141 -3.2303 H 0 0 0 0 0 0 -2.6117 0.3961 -2.9126 H 0 0 0 0 0 0 -0.4950 -4.8784 -1.0412 H 0 0 0 0 0 0 -1.8951 -4.8559 0.0366 H 0 0 0 0 0 0 -2.0729 -5.8331 -3.5614 H 0 0 0 0 0 0 -2.6376 -8.1323 -4.3219 H 0 0 0 0 0 0 -2.8223 -9.9828 -2.6632 H 0 0 0 0 0 0 -1.8727 -7.2411 0.5147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977522 > 12_S_11_21_14_13 > -5.18941 > 6.07169e-05 > 1 > 11_S_8_12_48 > 12_S_11_21_14_13 $$$$ ZINC03977523 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.7848 -3.0564 5.4755 C 0 0 0 0 0 0 0.1181 -2.1116 4.4976 C 0 0 0 0 0 0 0.2969 -0.7177 4.6296 C 0 0 0 0 0 0 -0.3102 0.1617 3.7111 C 0 0 0 0 0 0 -1.0949 -0.3573 2.6646 C 0 0 0 0 0 0 -1.2804 -1.7468 2.5274 C 0 0 0 0 0 0 -0.6705 -2.6249 3.4455 C 0 0 0 0 0 0 -1.8735 0.7684 1.5094 S 0 0 0 0 0 0 -2.2372 2.0115 2.2010 O 0 0 0 0 0 0 -2.8653 0.0264 0.7164 O 0 0 0 0 0 0 -0.6044 1.1730 0.4424 N 0 0 1 0 0 0 -0.2550 0.2497 -0.6451 C 0 0 2 0 0 0 -0.6121 -0.7481 -0.3860 H 0 0 0 0 0 0 1.2813 0.1592 -0.7895 C 0 0 0 0 0 0 1.9720 -0.3818 0.4526 C 0 0 0 0 0 0 2.5737 0.5010 1.3743 C 0 0 0 0 0 0 3.2213 -0.0035 2.5185 C 0 0 0 0 0 0 3.2696 -1.3922 2.7461 C 0 0 0 0 0 0 2.6680 -2.2763 1.8300 C 0 0 0 0 0 0 2.0210 -1.7727 0.6850 C 0 0 0 0 0 0 -0.9471 0.6230 -1.9662 C 0 0 0 0 0 0 -0.2818 0.8272 -2.9804 O 0 0 0 0 0 0 -2.2823 0.7427 -1.9300 N 0 0 0 0 0 0 -3.0552 1.0384 -3.0085 N 0 0 0 0 0 0 -4.3119 1.2836 -2.8554 C 0 0 0 0 0 0 -5.0149 1.4464 -1.5704 C 0 0 0 0 0 0 -6.2078 0.7324 -1.3373 C 0 0 0 0 0 0 -6.8983 0.8723 -0.1169 C 0 0 0 0 0 0 -6.4077 1.7409 0.8896 C 0 0 0 0 0 0 -5.2282 2.4689 0.6408 C 0 0 0 0 0 0 -4.5389 2.3310 -0.5789 C 0 0 0 0 0 0 -7.0102 1.9333 2.1130 O 0 0 0 0 0 0 -8.1651 1.1662 2.4276 C 0 0 0 0 0 0 -8.6931 1.4633 3.8199 C 0 0 0 0 0 0 -8.3799 2.6780 4.4686 C 0 0 0 0 0 0 -8.8886 2.9475 5.7546 C 0 0 0 0 0 0 -9.7173 2.0060 6.3955 C 0 0 0 0 0 0 -10.0383 0.7969 5.7495 C 0 0 0 0 0 0 -9.5297 0.5277 4.4644 C 0 0 0 0 0 0 -11.0569 -0.3547 6.5310 Cl 0 0 0 0 0 0 0.9017 -2.5876 6.4531 H 0 0 0 0 0 0 0.1940 -3.9634 5.6066 H 0 0 0 0 0 0 1.7722 -3.3385 5.1093 H 0 0 0 0 0 0 0.9054 -0.3174 5.4276 H 0 0 0 0 0 0 -0.1784 1.2302 3.7978 H 0 0 0 0 0 0 -1.8881 -2.1311 1.7219 H 0 0 0 0 0 0 -0.8085 -3.6910 3.3368 H 0 0 0 0 0 0 -0.6817 2.1382 0.1278 H 0 0 0 0 0 0 1.5406 -0.4908 -1.6273 H 0 0 0 0 0 0 1.6952 1.1375 -1.0386 H 0 0 0 0 0 0 2.5377 1.5680 1.2080 H 0 0 0 0 0 0 3.6794 0.6756 3.2226 H 0 0 0 0 0 0 3.7634 -1.7788 3.6255 H 0 0 0 0 0 0 2.7012 -3.3413 2.0068 H 0 0 0 0 0 0 1.5649 -2.4588 -0.0139 H 0 0 0 0 0 0 -2.7698 0.5737 -1.0515 H 0 0 0 0 0 0 -4.9172 1.3807 -3.7573 H 0 0 0 0 0 0 -6.5934 0.0607 -2.0907 H 0 0 0 0 0 0 -7.8010 0.2980 0.0223 H 0 0 0 0 0 0 -4.8401 3.1320 1.4009 H 0 0 0 0 0 0 -3.6371 2.9026 -0.7440 H 0 0 0 0 0 0 -8.9623 1.3798 1.7141 H 0 0 0 0 0 0 -7.9288 0.1025 2.3652 H 0 0 0 0 0 0 -7.7456 3.4057 3.9818 H 0 0 0 0 0 0 -8.6427 3.8763 6.2485 H 0 0 0 0 0 0 -10.1087 2.2098 7.3814 H 0 0 0 0 0 0 -9.7835 -0.4016 3.9764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 25 26 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 67 1 0 0 0 M END > ZINC03977523 > 12_R_11_21_14_13 > -8.25225 > 0.000134048 > 1 > 11_R_8_12_48 > 12_R_11_21_14_13 $$$$ ZINC03977524 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 6.2685 9.9376 -7.5346 C 0 0 0 0 0 0 6.9830 8.6441 -7.2024 C 0 0 0 0 0 0 6.3589 7.6806 -6.3841 C 0 0 0 0 0 0 7.0230 6.4772 -6.0763 C 0 0 0 0 0 0 8.3178 6.2297 -6.5801 C 0 0 0 0 0 0 8.9355 7.1911 -7.4070 C 0 0 0 0 0 0 8.2722 8.3948 -7.7156 C 0 0 0 0 0 0 9.0330 4.9265 -6.2704 C 0 0 0 0 0 0 8.5783 4.3366 -5.0588 O 0 0 0 0 0 0 9.1018 3.1188 -4.6855 C 0 0 0 0 0 0 8.5790 2.5357 -3.5150 C 0 0 0 0 0 0 9.0416 1.2851 -3.0645 C 0 0 0 0 0 0 10.0339 0.5918 -3.7864 C 0 0 0 0 0 0 10.5811 1.1787 -4.9449 C 0 0 0 0 0 0 10.1171 2.4308 -5.3963 C 0 0 0 0 0 0 10.5124 -0.7224 -3.3304 C 0 0 0 0 0 0 9.7840 -1.7777 -3.1996 N 0 0 0 0 0 0 8.4887 -1.7615 -3.6153 N 0 0 0 0 0 0 7.6493 -2.8023 -3.5049 C 0 0 0 0 0 0 7.9265 -3.8335 -2.8938 O 0 0 0 0 0 0 6.2962 -2.6911 -4.2138 C 0 0 0 0 0 0 5.3409 -1.7668 -3.6061 N 0 0 0 0 0 0 4.3552 -2.2804 -2.8457 C 0 0 0 0 0 0 4.4998 -2.2814 -1.4432 C 0 0 0 0 0 0 3.4888 -2.8113 -0.6213 C 0 0 0 0 0 0 2.3239 -3.3536 -1.1978 C 0 0 0 0 0 0 2.1767 -3.3612 -2.5993 C 0 0 0 0 0 0 3.1863 -2.8301 -3.4295 C 0 0 0 0 0 0 2.9920 -2.8550 -4.9363 C 0 0 0 0 0 0 1.2344 -3.9262 -0.3152 C 0 0 0 0 0 0 5.6844 -0.0707 -3.7158 S 0 0 0 0 0 0 6.6058 0.0749 -4.8546 O 0 0 0 0 0 0 6.0863 0.3407 -2.3637 O 0 0 0 0 0 0 4.1010 0.6626 -4.1198 C 0 0 0 0 0 0 3.1584 0.8877 -3.0976 C 0 0 0 0 0 0 1.9043 1.4461 -3.4163 C 0 0 0 0 0 0 1.6014 1.7790 -4.7526 C 0 0 0 0 0 0 2.5494 1.5548 -5.7723 C 0 0 0 0 0 0 3.8035 0.9940 -5.4564 C 0 0 0 0 0 0 6.9815 10.7473 -7.6920 H 0 0 0 0 0 0 5.6772 9.8181 -8.4427 H 0 0 0 0 0 0 5.6001 10.2320 -6.7249 H 0 0 0 0 0 0 5.3692 7.8582 -5.9886 H 0 0 0 0 0 0 6.5365 5.7435 -5.4497 H 0 0 0 0 0 0 9.9223 7.0082 -7.8065 H 0 0 0 0 0 0 8.7574 9.1243 -8.3481 H 0 0 0 0 0 0 10.1042 5.1231 -6.2030 H 0 0 0 0 0 0 8.8641 4.2464 -7.1067 H 0 0 0 0 0 0 7.8063 3.0474 -2.9601 H 0 0 0 0 0 0 8.6217 0.8533 -2.1664 H 0 0 0 0 0 0 11.3494 0.6626 -5.5023 H 0 0 0 0 0 0 10.5545 2.8391 -6.2940 H 0 0 0 0 0 0 11.5723 -0.8038 -3.0879 H 0 0 0 0 0 0 8.1730 -0.9174 -4.0833 H 0 0 0 0 0 0 5.8671 -3.6932 -4.2539 H 0 0 0 0 0 0 6.4669 -2.4106 -5.2529 H 0 0 0 0 0 0 5.3943 -1.8751 -0.9915 H 0 0 0 0 0 0 3.6179 -2.8028 0.4513 H 0 0 0 0 0 0 1.2829 -3.7796 -3.0389 H 0 0 0 0 0 0 1.9571 -3.0746 -5.1986 H 0 0 0 0 0 0 3.2474 -1.8930 -5.3789 H 0 0 0 0 0 0 3.6250 -3.6199 -5.3851 H 0 0 0 0 0 0 0.4961 -3.1587 -0.0825 H 0 0 0 0 0 0 0.7267 -4.7538 -0.8115 H 0 0 0 0 0 0 1.6480 -4.3008 0.6216 H 0 0 0 0 0 0 3.4034 0.6213 -2.0791 H 0 0 0 0 0 0 1.1764 1.6170 -2.6361 H 0 0 0 0 0 0 0.6397 2.2087 -4.9956 H 0 0 0 0 0 0 2.3152 1.8134 -6.7951 H 0 0 0 0 0 0 4.5381 0.8172 -6.2288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 31 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 30 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 M END > ZINC03977524 > -0.129211 > 9.44169e-05 > 1 $$$$ ZINC03977542 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 5.5423 -0.0909 -0.7831 C 0 0 0 0 0 0 4.8608 -1.1939 -1.3616 O 0 0 0 0 0 0 3.5059 -1.3229 -1.1349 C 0 0 0 0 0 0 2.7316 -0.3779 -0.4151 C 0 0 0 0 0 0 1.3482 -0.5752 -0.2211 C 0 0 0 0 0 0 0.7228 -1.7074 -0.7886 C 0 0 0 0 0 0 1.4802 -2.6501 -1.5049 C 0 0 0 0 0 0 2.8695 -2.4730 -1.6581 C 0 0 0 0 0 0 3.5912 -3.3992 -2.3663 O 0 0 0 0 0 0 4.3049 -4.3347 -1.6976 C 0 0 0 0 0 0 4.2922 -4.4674 -0.4708 O 0 0 0 0 0 0 5.1031 -5.2103 -2.6025 C 0 0 0 0 0 0 5.8726 -6.2603 -2.0489 C 0 0 0 0 0 0 6.6371 -7.1041 -2.8790 C 0 0 0 0 0 0 6.6394 -6.9047 -4.2724 C 0 0 0 0 0 0 5.8791 -5.8629 -4.8338 C 0 0 0 0 0 0 5.1151 -5.0198 -4.0060 C 0 0 0 0 0 0 5.8820 -5.6709 -6.1733 F 0 0 0 0 0 0 0.5769 0.4205 0.5479 C 0 0 0 0 0 0 -0.2592 0.1570 1.4936 N 0 0 0 0 0 0 -0.3664 -1.1170 1.9518 N 0 0 0 0 0 0 -1.4062 -1.5990 2.6464 C 0 0 0 0 0 0 -2.4029 -0.9414 2.9377 O 0 0 0 0 0 0 -1.2333 -3.0104 2.9706 C 0 0 0 0 0 0 -0.1709 -3.3949 3.7161 C 0 0 0 0 0 0 0.2025 -4.7614 4.1246 C 0 0 0 0 0 0 0.0061 -5.8890 3.2788 C 0 0 0 0 0 0 0.3509 -7.1914 3.7061 C 0 0 0 0 0 0 0.8917 -7.3361 4.9920 C 0 0 0 0 0 0 1.0874 -6.2506 5.8184 C 0 0 0 0 0 0 0.7535 -4.9479 5.4159 C 0 0 0 0 0 0 1.6195 -6.6656 6.9958 O 0 0 0 0 0 0 1.7591 -8.0591 6.8838 C 0 0 0 0 0 0 1.2958 -8.4675 5.6221 O 0 0 0 0 0 0 -2.2179 -3.9124 2.5558 N 0 0 0 0 0 0 -2.6833 -4.0300 1.3020 C 0 0 0 0 0 0 -2.1871 -3.4569 0.3310 O 0 0 0 0 0 0 -3.7777 -5.0423 1.1274 C 0 0 0 0 0 0 -4.7756 -5.2152 2.1159 C 0 0 0 0 0 0 -5.8005 -6.1647 1.9334 C 0 0 0 0 0 0 -5.8419 -6.9411 0.7597 C 0 0 0 0 0 0 -4.8634 -6.7622 -0.2365 C 0 0 0 0 0 0 -3.8389 -5.8124 -0.0549 C 0 0 0 0 0 0 6.6022 -0.1554 -1.0287 H 0 0 0 0 0 0 5.1711 0.8572 -1.1743 H 0 0 0 0 0 0 5.4560 -0.0941 0.3044 H 0 0 0 0 0 0 3.1854 0.5053 0.0079 H 0 0 0 0 0 0 -0.3440 -1.8563 -0.6813 H 0 0 0 0 0 0 0.9931 -3.5155 -1.9306 H 0 0 0 0 0 0 5.8792 -6.4226 -0.9792 H 0 0 0 0 0 0 7.2215 -7.9035 -2.4467 H 0 0 0 0 0 0 7.2232 -7.5474 -4.9146 H 0 0 0 0 0 0 4.5448 -4.2281 -4.4693 H 0 0 0 0 0 0 0.7320 1.4688 0.2902 H 0 0 0 0 0 0 0.3480 -1.7601 1.6453 H 0 0 0 0 0 0 0.5189 -2.6297 4.0493 H 0 0 0 0 0 0 -0.3885 -5.7647 2.2814 H 0 0 0 0 0 0 0.2102 -8.0489 3.0649 H 0 0 0 0 0 0 0.9113 -4.1163 6.0868 H 0 0 0 0 0 0 2.8095 -8.3315 6.9934 H 0 0 0 0 0 0 1.1762 -8.5496 7.6644 H 0 0 0 0 0 0 -2.5794 -4.5461 3.2491 H 0 0 0 0 0 0 -4.7743 -4.6122 3.0129 H 0 0 0 0 0 0 -6.5612 -6.2918 2.6904 H 0 0 0 0 0 0 -6.6303 -7.6664 0.6185 H 0 0 0 0 0 0 -4.9009 -7.3492 -1.1429 H 0 0 0 0 0 0 -3.0949 -5.6732 -0.8272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 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 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 31 2 0 0 0 26 27 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 63 1 0 0 0 40 41 1 0 0 0 40 64 1 0 0 0 41 42 2 0 0 0 41 65 1 0 0 0 42 43 1 0 0 0 42 66 1 0 0 0 43 67 1 0 0 0 M END > ZINC03977542 > 37.0161 > 8.00039e-05 > 1 $$$$ ZINC03977564 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.3497 -2.3279 -2.9016 C 0 0 0 0 0 0 1.3624 -1.8167 -2.0194 O 0 0 0 0 0 0 1.4086 -0.4799 -1.6816 C 0 0 0 0 0 0 2.4029 0.4128 -2.1511 C 0 0 0 0 0 0 2.3925 1.7639 -1.7624 C 0 0 0 0 0 0 1.3918 2.2520 -0.8964 C 0 0 0 0 0 0 0.3974 1.3661 -0.4365 C 0 0 0 0 0 0 0.3962 0.0012 -0.8201 C 0 0 0 0 0 0 -0.5477 -0.9105 -0.3937 O 0 0 0 0 0 0 -1.6078 -0.4539 0.4326 C 0 0 0 0 0 0 1.3604 3.6531 -0.4356 C 0 0 0 0 0 0 2.4049 4.4182 -0.0355 C 0 0 0 0 0 0 2.0908 5.8003 0.3767 C 0 0 0 0 0 0 0.9655 6.1647 0.7204 O 0 0 0 0 0 0 3.1238 6.6520 0.3702 N 0 0 0 0 0 0 3.0699 7.9482 0.7596 N 0 0 0 0 0 0 4.1415 8.6403 0.6033 C 0 0 0 0 0 0 4.2233 10.0587 0.9847 C 0 0 0 0 0 0 3.1195 10.7438 1.5412 C 0 0 0 0 0 0 3.2259 12.1030 1.8979 C 0 0 0 0 0 0 4.4400 12.8046 1.7048 C 0 0 0 0 0 0 5.5412 12.1158 1.1479 C 0 0 0 0 0 0 5.4341 10.7566 0.7912 C 0 0 0 0 0 0 4.5879 14.2439 2.0708 C 0 0 0 0 0 0 5.6314 14.8808 1.9163 O 0 0 0 0 0 0 3.4651 14.7751 2.5871 O 0 0 0 0 0 0 3.4597 16.1362 2.9794 C 0 0 0 0 0 0 3.6765 3.8128 0.0555 N 0 0 0 0 0 0 4.8889 4.2498 -0.3214 C 0 0 0 0 0 0 5.1129 5.3502 -0.8237 O 0 0 0 0 0 0 5.9858 3.2344 -0.1839 C 0 0 0 0 0 0 6.0007 2.3133 0.8913 C 0 0 0 0 0 0 7.0419 1.3711 1.0062 C 0 0 0 0 0 0 8.0802 1.3473 0.0559 C 0 0 0 0 0 0 8.0821 2.2709 -1.0063 C 0 0 0 0 0 0 7.0415 3.2133 -1.1221 C 0 0 0 0 0 0 2.1650 -3.3887 -3.0700 H 0 0 0 0 0 0 2.3145 -1.8298 -3.8714 H 0 0 0 0 0 0 3.3507 -2.2311 -2.4793 H 0 0 0 0 0 0 3.1858 0.0857 -2.8173 H 0 0 0 0 0 0 3.1510 2.4257 -2.1545 H 0 0 0 0 0 0 -0.3594 1.7568 0.2260 H 0 0 0 0 0 0 -2.2734 -1.2878 0.6551 H 0 0 0 0 0 0 -1.2352 -0.0681 1.3824 H 0 0 0 0 0 0 -2.1995 0.3154 -0.0653 H 0 0 0 0 0 0 0.3721 4.0967 -0.4568 H 0 0 0 0 0 0 4.0090 6.3312 -0.0205 H 0 0 0 0 0 0 5.0330 8.1788 0.1735 H 0 0 0 0 0 0 2.1811 10.2295 1.6976 H 0 0 0 0 0 0 2.3620 12.5957 2.3204 H 0 0 0 0 0 0 6.4785 12.6316 0.9908 H 0 0 0 0 0 0 6.2915 10.2542 0.3667 H 0 0 0 0 0 0 4.2031 16.3195 3.7564 H 0 0 0 0 0 0 3.6763 16.7860 2.1304 H 0 0 0 0 0 0 2.4803 16.4057 3.3740 H 0 0 0 0 0 0 3.6505 2.8353 0.3003 H 0 0 0 0 0 0 5.2254 2.3247 1.6441 H 0 0 0 0 0 0 7.0489 0.6692 1.8282 H 0 0 0 0 0 0 8.8801 0.6263 0.1464 H 0 0 0 0 0 0 8.8838 2.2598 -1.7309 H 0 0 0 0 0 0 7.0529 3.9233 -1.9380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 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 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 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 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03977564 > 20.7059 > 7.41175e-05 > 1 $$$$ ZINC03977572 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.1303 3.7414 -2.7343 C 0 0 0 0 0 0 9.0616 3.1900 -1.7897 C 0 0 0 0 0 0 8.5195 4.2772 -1.0558 O 0 0 0 0 0 0 7.4443 4.0431 -0.2242 C 0 0 0 0 0 0 6.9664 2.7496 0.1042 C 0 0 0 0 0 0 5.8625 2.5852 0.9671 C 0 0 0 0 0 0 5.2499 3.7230 1.5366 C 0 0 0 0 0 0 5.7197 5.0107 1.2213 C 0 0 0 0 0 0 6.7983 5.1730 0.3292 C 0 0 0 0 0 0 7.2508 6.4357 0.0434 O 0 0 0 0 0 0 6.9016 7.0155 -1.1298 C 0 0 0 0 0 0 6.1110 6.5165 -1.9356 O 0 0 0 0 0 0 7.5591 8.3387 -1.3409 C 0 0 0 0 0 0 8.4867 8.8724 -0.4123 C 0 0 0 0 0 0 9.0892 10.1251 -0.6432 C 0 0 0 0 0 0 8.7732 10.8576 -1.8026 C 0 0 0 0 0 0 7.8545 10.3368 -2.7326 C 0 0 0 0 0 0 7.2519 9.0843 -2.5026 C 0 0 0 0 0 0 5.3974 1.2237 1.2882 C 0 0 0 0 0 0 4.1775 0.8091 1.2393 N 0 0 0 0 0 0 3.2035 1.6119 0.7360 N 0 0 0 0 0 0 1.9060 1.2778 0.6907 C 0 0 0 0 0 0 1.4560 0.2207 1.1386 O 0 0 0 0 0 0 0.9550 2.2944 0.0612 C 0 0 0 0 0 0 -0.2185 1.5927 -0.4386 N 0 0 0 0 0 0 -0.6611 1.6297 -1.6977 C 0 0 0 0 0 0 -0.2055 2.3948 -2.5437 O 0 0 0 0 0 0 -1.7457 0.6429 -2.0133 C 0 0 0 0 0 0 -1.5794 -0.7103 -1.6328 C 0 0 0 0 0 0 -2.5655 -1.6686 -1.9364 C 0 0 0 0 0 0 -3.7282 -1.2831 -2.6278 C 0 0 0 0 0 0 -3.9018 0.0599 -3.0118 C 0 0 0 0 0 0 -2.9202 1.0254 -2.7107 C 0 0 0 0 0 0 -3.2837 2.9413 -3.2550 Br 0 0 0 0 0 0 10.5801 2.9437 -3.3255 H 0 0 0 0 0 0 9.7018 4.4693 -3.4238 H 0 0 0 0 0 0 10.9259 4.2369 -2.1775 H 0 0 0 0 0 0 9.5091 2.4598 -1.1139 H 0 0 0 0 0 0 8.2826 2.6914 -2.3691 H 0 0 0 0 0 0 7.4350 1.8663 -0.3026 H 0 0 0 0 0 0 4.4281 3.6115 2.2305 H 0 0 0 0 0 0 5.2508 5.8793 1.6606 H 0 0 0 0 0 0 8.7500 8.3296 0.4841 H 0 0 0 0 0 0 9.7962 10.5238 0.0701 H 0 0 0 0 0 0 9.2358 11.8180 -1.9793 H 0 0 0 0 0 0 7.6111 10.8969 -3.6241 H 0 0 0 0 0 0 6.5483 8.6956 -3.2262 H 0 0 0 0 0 0 6.1602 0.5038 1.5875 H 0 0 0 0 0 0 3.5140 2.4887 0.3436 H 0 0 0 0 0 0 1.4684 2.8479 -0.7274 H 0 0 0 0 0 0 0.6458 3.0146 0.8185 H 0 0 0 0 0 0 -0.5831 0.8750 0.1715 H 0 0 0 0 0 0 -0.6821 -1.0235 -1.1163 H 0 0 0 0 0 0 -2.4260 -2.7001 -1.6441 H 0 0 0 0 0 0 -4.4866 -2.0154 -2.8644 H 0 0 0 0 0 0 -4.7960 0.3594 -3.5382 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 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 26 27 2 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 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 M END > ZINC03977572 > 10.5507 > 6.04438e-05 > 1 $$$$ ZINC03977615 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.0273 -6.0060 3.2280 C 0 0 0 0 0 0 -0.9273 -5.1288 3.2896 C 0 0 0 0 0 0 -1.1381 -3.7379 3.3605 C 0 0 0 0 0 0 -2.4502 -3.2195 3.3731 C 0 0 0 0 0 0 -3.5498 -4.1009 3.3048 C 0 0 0 0 0 0 -3.3384 -5.4918 3.2341 C 0 0 0 0 0 0 -2.6759 -1.7227 3.4466 C 0 0 0 0 0 0 -2.6458 -1.0249 1.7729 S 0 0 0 0 0 0 -2.9719 0.7226 2.1581 C 0 0 0 0 0 0 -2.9606 1.5563 0.8571 C 0 0 2 0 0 0 -1.9848 1.4651 0.3753 H 0 0 0 0 0 0 -3.2385 3.0340 1.1905 C 0 0 0 0 0 0 -3.9418 3.3279 2.1580 O 0 0 0 0 0 0 -2.7009 3.9452 0.3664 N 0 0 0 0 0 0 -2.7971 5.2887 0.5479 N 0 0 0 0 0 0 -2.2332 6.0943 -0.2865 C 0 0 0 0 0 0 -1.5165 5.7064 -1.5210 C 0 0 0 0 0 0 -2.2039 4.9381 -2.4878 C 0 0 0 0 0 0 -1.5739 4.5461 -3.6814 C 0 0 0 0 0 0 -0.2471 4.9333 -3.9322 C 0 0 0 0 0 0 0.4523 5.7132 -2.9898 C 0 0 0 0 0 0 -0.1742 6.1087 -1.7757 C 0 0 0 0 0 0 0.5725 6.8858 -0.8528 C 0 0 0 0 0 0 1.8997 7.2626 -1.1342 C 0 0 0 0 0 0 2.5049 6.8682 -2.3402 C 0 0 0 0 0 0 1.7822 6.0939 -3.2653 C 0 0 0 0 0 0 -4.0103 1.0526 -0.0252 N 0 0 0 0 0 0 -4.0893 1.3101 -1.3332 C 0 0 0 0 0 0 -3.2525 1.9854 -1.9299 O 0 0 0 0 0 0 -5.2329 0.6627 -2.0583 C 0 0 0 0 0 0 -6.4920 0.4971 -1.4372 C 0 0 0 0 0 0 -7.5595 -0.0971 -2.1405 C 0 0 0 0 0 0 -7.3940 -0.5281 -3.4774 C 0 0 0 0 0 0 -6.1367 -0.3456 -4.0984 C 0 0 0 0 0 0 -5.0685 0.2489 -3.3971 C 0 0 0 0 0 0 -8.5143 -1.1511 -4.2125 N 0 3 0 0 0 0 -8.3237 -1.4990 -5.3737 O 0 0 0 0 0 0 -9.5834 -1.2926 -3.6270 O 0 5 0 0 0 0 -1.8654 -7.0727 3.1714 H 0 0 0 0 0 0 0.0787 -5.5227 3.2786 H 0 0 0 0 0 0 -0.2900 -3.0695 3.3991 H 0 0 0 0 0 0 -4.5583 -3.7133 3.3020 H 0 0 0 0 0 0 -4.1822 -6.1645 3.1811 H 0 0 0 0 0 0 -1.9011 -1.2570 4.0566 H 0 0 0 0 0 0 -3.6350 -1.5099 3.9201 H 0 0 0 0 0 0 -2.2065 1.0848 2.8463 H 0 0 0 0 0 0 -3.9299 0.7988 2.6757 H 0 0 0 0 0 0 -2.2130 3.6371 -0.4664 H 0 0 0 0 0 0 -2.2740 7.1604 -0.0608 H 0 0 0 0 0 0 -3.2295 4.6404 -2.3168 H 0 0 0 0 0 0 -2.1121 3.9475 -4.4024 H 0 0 0 0 0 0 0.2299 4.6293 -4.8529 H 0 0 0 0 0 0 0.1479 7.2044 0.0875 H 0 0 0 0 0 0 2.4550 7.8548 -0.4209 H 0 0 0 0 0 0 3.5236 7.1573 -2.5553 H 0 0 0 0 0 0 2.2556 5.7929 -4.1887 H 0 0 0 0 0 0 -4.6921 0.4333 0.3804 H 0 0 0 0 0 0 -6.6553 0.8348 -0.4235 H 0 0 0 0 0 0 -8.5156 -0.2171 -1.6507 H 0 0 0 0 0 0 -5.9884 -0.6611 -5.1214 H 0 0 0 0 0 0 -4.1149 0.3861 -3.8888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 16 17 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 26 1 0 0 0 21 22 1 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 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03977615 > 10_S_27_9_12_11 > 20.159 > 6.42796e-05 > 1 > 10_S_27_9_12_11 $$$$ ZINC03979025 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.1991 9.6188 4.7287 C 0 0 0 0 0 0 3.6372 9.9649 3.4352 C 0 0 0 0 0 0 2.8148 9.7081 2.3200 C 0 0 0 0 0 0 1.5542 9.1002 2.4947 C 0 0 0 0 0 0 1.1159 8.7616 3.7919 C 0 0 0 0 0 0 1.9376 9.0178 4.9070 C 0 0 0 0 0 0 0.6605 8.8368 1.2978 C 0 0 0 0 0 0 0.1087 7.5346 1.3305 O 0 0 0 0 0 0 -0.7856 7.1807 0.3884 C 0 0 0 0 0 0 -1.0494 7.9034 -0.5754 O 0 0 0 0 0 0 -1.3244 5.9157 0.6595 N 0 0 0 0 0 0 -0.7160 4.9944 1.6436 C 0 0 0 0 0 0 -0.7138 3.5503 1.1669 C 0 0 0 0 0 0 0.3775 2.6894 1.3996 C 0 0 0 0 0 0 0.3566 1.3601 0.9282 C 0 0 0 0 0 0 -0.7872 0.8982 0.2262 C 0 0 0 0 0 0 -1.8824 1.7559 0.0015 C 0 0 0 0 0 0 -1.8387 3.0804 0.4740 C 0 0 0 0 0 0 -2.9883 4.0466 0.2939 C 0 0 0 0 0 0 -2.5408 5.4802 -0.0765 C 0 0 1 0 0 0 -2.3030 5.5063 -1.1405 H 0 0 0 0 0 0 -3.7345 6.4227 0.1632 C 0 0 0 0 0 0 -3.8175 6.9800 1.2821 O 0 0 0 0 0 0 1.4696 0.5896 1.1884 O 0 0 0 0 0 0 1.5320 -0.7108 0.6188 C 0 0 0 0 0 0 2.8963 -1.3230 0.9516 C 0 0 0 0 0 0 3.0832 -2.6730 0.3290 C 0 0 0 0 0 0 3.7727 -3.0259 -0.8009 C 0 0 0 0 0 0 3.6616 -4.3778 -0.9882 O 0 0 0 0 0 0 2.8929 -4.8110 0.0507 C 0 0 0 0 0 0 2.5247 -3.8230 0.8675 N 0 0 0 0 0 0 2.5767 -6.2340 0.1466 C 0 0 0 0 0 0 1.7746 -6.7086 1.2073 C 0 0 0 0 0 0 1.4629 -8.0791 1.3077 C 0 0 0 0 0 0 1.9525 -8.9843 0.3464 C 0 0 0 0 0 0 2.7530 -8.5187 -0.7147 C 0 0 0 0 0 0 3.0641 -7.1477 -0.8143 C 0 0 0 0 0 0 3.8286 9.8150 5.5842 H 0 0 0 0 0 0 4.6033 10.4276 3.2974 H 0 0 0 0 0 0 3.1521 9.9758 1.3293 H 0 0 0 0 0 0 0.1460 8.3014 3.9264 H 0 0 0 0 0 0 1.5962 8.7524 5.8969 H 0 0 0 0 0 0 1.2286 8.9677 0.3758 H 0 0 0 0 0 0 -0.1426 9.5757 1.2936 H 0 0 0 0 0 0 -1.2885 5.0628 2.5693 H 0 0 0 0 0 0 0.3132 5.2546 1.8902 H 0 0 0 0 0 0 1.2429 3.0502 1.9345 H 0 0 0 0 0 0 -0.8544 -0.1112 -0.1470 H 0 0 0 0 0 0 -2.7538 1.3991 -0.5273 H 0 0 0 0 0 0 -3.5441 4.0657 1.2334 H 0 0 0 0 0 0 -3.6837 3.6793 -0.4614 H 0 0 0 0 0 0 0.7355 -1.3411 1.0179 H 0 0 0 0 0 0 1.4125 -0.6525 -0.4644 H 0 0 0 0 0 0 3.6822 -0.6464 0.6155 H 0 0 0 0 0 0 3.0028 -1.3933 2.0344 H 0 0 0 0 0 0 4.3489 -2.4751 -1.5301 H 0 0 0 0 0 0 1.3976 -6.0134 1.9446 H 0 0 0 0 0 0 0.8473 -8.4330 2.1221 H 0 0 0 0 0 0 1.7126 -10.0351 0.4226 H 0 0 0 0 0 0 3.1281 -9.2122 -1.4535 H 0 0 0 0 0 0 3.6778 -6.7969 -1.6315 H 0 0 0 0 0 0 -4.5800 6.5058 -0.7532 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 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 47 1 0 0 0 15 16 1 0 0 0 15 24 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 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 22 1 0 0 0 22 23 2 0 0 0 22 62 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 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03979025 > 20_S_11_22_19_21 > -0.957775 > 4.44369e-05 > 1 > 20_S_11_22_19_21 $$$$ ZINC03979645 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -3.0453 2.3583 6.3877 C 0 0 0 0 0 0 -4.4460 1.8665 6.7082 C 0 0 0 0 0 0 -4.7458 1.4561 8.0245 C 0 0 0 0 0 0 -6.0321 1.0020 8.3741 C 0 0 0 0 0 0 -7.0360 0.9670 7.3768 C 0 0 0 0 0 0 -6.7437 1.3735 6.0613 C 0 0 0 0 0 0 -5.4502 1.8097 5.7115 C 0 0 0 0 0 0 -5.2023 2.2427 4.3273 C 0 0 0 0 0 0 -5.6487 3.4861 4.0867 O 0 0 0 0 0 0 -4.5835 1.5167 3.3655 C 0 0 0 0 0 0 -5.5931 3.6465 3.1569 H 0 0 0 0 0 0 -4.2560 1.9673 1.9548 C 0 0 1 0 0 0 -3.5556 2.8017 2.0250 H 0 0 0 0 0 0 -3.5484 0.8346 1.3548 N 0 0 0 0 0 0 -3.4292 -0.2307 2.1707 C 0 0 0 0 0 0 -2.9221 -1.3221 1.9065 O 0 0 0 0 0 0 -4.0724 0.1482 3.5030 C 0 0 0 0 0 0 -4.1383 -0.5968 4.4819 O 0 0 0 0 0 0 -2.9574 0.9989 0.0202 C 0 0 0 0 0 0 -1.4788 0.6538 -0.0864 C 0 0 0 0 0 0 -1.0526 -0.6344 -0.4649 C 0 0 0 0 0 0 0.3261 -0.8902 -0.5462 C 0 0 0 0 0 0 1.2228 0.1472 -0.2415 C 0 0 0 0 0 0 0.8240 1.3820 0.1197 N 0 0 0 0 0 0 -0.4969 1.6233 0.1927 C 0 0 0 0 0 0 -5.4880 2.3862 1.1612 C 0 0 0 0 0 0 -6.4688 1.4388 0.7916 C 0 0 0 0 0 0 -7.6092 1.8452 0.0730 C 0 0 0 0 0 0 -7.7784 3.1986 -0.2752 C 0 0 0 0 0 0 -6.8065 4.1509 0.0956 C 0 0 0 0 0 0 -5.6603 3.7405 0.8025 C 0 0 0 0 0 0 -6.9512 5.4737 -0.2311 O 0 0 0 0 0 0 -8.0565 6.1279 0.2499 C 0 0 0 0 0 0 -8.9293 6.7612 -0.6569 C 0 0 0 0 0 0 -10.0679 7.4443 -0.1862 C 0 0 0 0 0 0 -10.3347 7.5001 1.1958 C 0 0 0 0 0 0 -9.4608 6.8750 2.1066 C 0 0 0 0 0 0 -8.3222 6.1925 1.6355 C 0 0 0 0 0 0 -6.2238 0.6242 9.6851 O 0 0 0 0 0 0 -7.5019 0.1350 10.0662 C 0 0 0 0 0 0 -7.4692 -0.2355 11.5584 C 0 0 0 0 0 0 -7.2048 0.9953 12.4404 C 0 0 0 0 0 0 -8.7648 -0.9429 11.9831 C 0 0 0 0 0 0 -3.0821 3.2999 5.8395 H 0 0 0 0 0 0 -2.4679 2.5268 7.2969 H 0 0 0 0 0 0 -2.5150 1.6210 5.7850 H 0 0 0 0 0 0 -3.9822 1.4862 8.7877 H 0 0 0 0 0 0 -8.0386 0.6337 7.5939 H 0 0 0 0 0 0 -7.5205 1.3465 5.3118 H 0 0 0 0 0 0 -3.0994 2.0218 -0.3322 H 0 0 0 0 0 0 -3.5157 0.3686 -0.6737 H 0 0 0 0 0 0 -1.7675 -1.4153 -0.6812 H 0 0 0 0 0 0 0.6914 -1.8669 -0.8262 H 0 0 0 0 0 0 2.2890 -0.0184 -0.2896 H 0 0 0 0 0 0 -0.7813 2.6227 0.4877 H 0 0 0 0 0 0 -6.3594 0.3966 1.0575 H 0 0 0 0 0 0 -8.3589 1.1197 -0.2090 H 0 0 0 0 0 0 -8.6563 3.5094 -0.8233 H 0 0 0 0 0 0 -4.9197 4.4825 1.0659 H 0 0 0 0 0 0 -8.7231 6.7206 -1.7164 H 0 0 0 0 0 0 -10.7352 7.9267 -0.8856 H 0 0 0 0 0 0 -11.2077 8.0247 1.5573 H 0 0 0 0 0 0 -9.6623 6.9200 3.1672 H 0 0 0 0 0 0 -7.6545 5.7175 2.3390 H 0 0 0 0 0 0 -8.2706 0.8882 9.8850 H 0 0 0 0 0 0 -7.7459 -0.7482 9.4732 H 0 0 0 0 0 0 -6.6468 -0.9372 11.7062 H 0 0 0 0 0 0 -7.9918 1.7417 12.3285 H 0 0 0 0 0 0 -7.1494 0.7221 13.4943 H 0 0 0 0 0 0 -6.2594 1.4710 12.1769 H 0 0 0 0 0 0 -8.9328 -1.8441 11.3925 H 0 0 0 0 0 0 -8.7246 -1.2423 13.0309 H 0 0 0 0 0 0 -9.6322 -0.2946 11.8550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 43 71 1 0 0 0 43 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03979645 > 12_S_14_10_26_13 > 23.6815 > 7.23345e-05 > 1 > 12_S_14_10_26_13 $$$$ ZINC03979645 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -6.0749 3.2843 4.9347 C 0 0 0 0 0 0 -6.1329 2.0411 5.8081 C 0 0 0 0 0 0 -6.6043 2.1771 7.1322 C 0 0 0 0 0 0 -6.7435 1.0640 7.9828 C 0 0 0 0 0 0 -6.4096 -0.2178 7.4860 C 0 0 0 0 0 0 -5.9347 -0.3662 6.1696 C 0 0 0 0 0 0 -5.7673 0.7547 5.3289 C 0 0 0 0 0 0 -5.2555 0.5055 3.9561 C 0 0 0 0 0 0 -5.8178 -0.2512 3.1622 O 0 0 0 0 0 0 -3.8961 1.1396 3.6135 C 0 0 2 0 0 0 -3.6250 1.8901 4.3539 H 0 0 0 0 0 0 -3.7033 1.6517 2.1630 C 0 0 1 0 0 0 -2.8752 2.3638 2.1920 H 0 0 0 0 0 0 -3.1842 0.5173 1.3826 N 0 0 0 0 0 0 -2.6819 -0.4525 2.1747 C 0 0 0 0 0 0 -2.1527 -1.5119 1.8386 O 0 0 0 0 0 0 -2.9056 -0.0034 3.6182 C 0 0 0 0 0 0 -2.3560 -0.4548 4.6254 O 0 0 0 0 0 0 -3.0289 0.6539 -0.0768 C 0 0 0 0 0 0 -1.7127 0.1731 -0.6722 C 0 0 0 0 0 0 -1.5683 -1.1384 -1.1655 C 0 0 0 0 0 0 -0.3309 -1.5212 -1.7086 C 0 0 0 0 0 0 0.7137 -0.5822 -1.7309 C 0 0 0 0 0 0 0.5843 0.6745 -1.2640 N 0 0 0 0 0 0 -0.6032 1.0366 -0.7465 C 0 0 0 0 0 0 -4.8794 2.4314 1.5680 C 0 0 0 0 0 0 -5.9137 1.7842 0.8546 C 0 0 0 0 0 0 -6.9748 2.5295 0.3078 C 0 0 0 0 0 0 -7.0113 3.9271 0.4670 C 0 0 0 0 0 0 -5.9895 4.5851 1.1856 C 0 0 0 0 0 0 -4.9274 3.8339 1.7252 C 0 0 0 0 0 0 -5.9830 5.9478 1.3528 O 0 0 0 0 0 0 -7.1571 6.5719 1.6900 C 0 0 0 0 0 0 -7.6680 7.5792 0.8477 C 0 0 0 0 0 0 -8.8694 8.2372 1.1771 C 0 0 0 0 0 0 -9.5617 7.8922 2.3543 C 0 0 0 0 0 0 -9.0505 6.8912 3.2032 C 0 0 0 0 0 0 -7.8488 6.2345 2.8732 C 0 0 0 0 0 0 -7.2116 1.3084 9.2551 O 0 0 0 0 0 0 -7.3757 0.2065 10.1371 C 0 0 0 0 0 0 -7.9107 0.7211 11.4838 C 0 0 0 0 0 0 -9.3024 1.3562 11.3333 C 0 0 0 0 0 0 -7.9329 -0.3977 12.5360 C 0 0 0 0 0 0 -6.5590 3.1038 3.9743 H 0 0 0 0 0 0 -6.5974 4.1175 5.4057 H 0 0 0 0 0 0 -5.0464 3.5994 4.7634 H 0 0 0 0 0 0 -6.8803 3.1500 7.5126 H 0 0 0 0 0 0 -6.5075 -1.1045 8.0932 H 0 0 0 0 0 0 -5.6846 -1.3545 5.8083 H 0 0 0 0 0 0 -3.1637 1.6951 -0.3735 H 0 0 0 0 0 0 -3.8420 0.1034 -0.5516 H 0 0 0 0 0 0 -2.3875 -1.8415 -1.1214 H 0 0 0 0 0 0 -0.1792 -2.5199 -2.0897 H 0 0 0 0 0 0 1.6790 -0.8466 -2.1368 H 0 0 0 0 0 0 -0.6714 2.0500 -0.3788 H 0 0 0 0 0 0 -5.9085 0.7103 0.7272 H 0 0 0 0 0 0 -7.7634 2.0283 -0.2351 H 0 0 0 0 0 0 -7.8264 4.4927 0.0387 H 0 0 0 0 0 0 -4.1461 4.3534 2.2610 H 0 0 0 0 0 0 -7.1358 7.8447 -0.0540 H 0 0 0 0 0 0 -9.2584 9.0074 0.5269 H 0 0 0 0 0 0 -10.4832 8.3971 2.6073 H 0 0 0 0 0 0 -9.5794 6.6275 4.1077 H 0 0 0 0 0 0 -7.4591 5.4687 3.5256 H 0 0 0 0 0 0 -8.0681 -0.5237 9.7146 H 0 0 0 0 0 0 -6.4136 -0.2863 10.2878 H 0 0 0 0 0 0 -7.2260 1.4932 11.8383 H 0 0 0 0 0 0 -10.0330 0.6325 10.9710 H 0 0 0 0 0 0 -9.6631 1.7485 12.2844 H 0 0 0 0 0 0 -9.2811 2.1858 10.6256 H 0 0 0 0 0 0 -6.9383 -0.8204 12.6822 H 0 0 0 0 0 0 -8.2735 -0.0234 13.5019 H 0 0 0 0 0 0 -8.5987 -1.2090 12.2398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 43 71 1 0 0 0 43 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03979645 > 10_S_17_8_12_11 > 12_R_14_26_10_13 > 13.0083 > 9.99548e-05 > 1 > 10_S_17_8_12_11 > 12_R_14_26_10_13 $$$$ ZINC03979645 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 -3.6197 4.3451 6.7210 C 0 0 0 0 0 0 -4.6466 3.2231 6.6527 C 0 0 0 0 0 0 -5.2419 2.7885 7.8568 C 0 0 0 0 0 0 -6.1944 1.7526 7.8764 C 0 0 0 0 0 0 -6.5586 1.1414 6.6543 C 0 0 0 0 0 0 -5.9743 1.5662 5.4470 C 0 0 0 0 0 0 -5.0120 2.6026 5.4273 C 0 0 0 0 0 0 -4.4182 3.0028 4.1158 C 0 0 0 0 0 0 -4.3088 4.1854 3.7929 O 0 0 0 0 0 0 -3.9341 1.9263 3.2196 C 0 0 0 0 0 0 -3.6312 0.7999 5.4299 H 0 0 0 0 0 0 -3.8983 2.1253 1.7288 C 0 0 1 0 0 0 -3.2583 2.9780 1.4935 H 0 0 0 0 0 0 -3.2347 0.8866 1.3147 N 0 0 0 0 0 0 -2.9938 0.0540 2.3554 C 0 0 0 0 0 0 -2.5191 -1.0769 2.2829 O 0 0 0 0 0 0 -3.4187 0.7370 3.5597 C 0 0 0 0 0 0 -3.2497 0.2156 4.7901 O 0 0 0 0 0 0 -2.8494 0.7425 -0.0977 C 0 0 0 0 0 0 -1.5179 0.0588 -0.3772 C 0 0 0 0 0 0 -1.4426 -1.3281 -0.6095 C 0 0 0 0 0 0 -0.1863 -1.9008 -0.8673 C 0 0 0 0 0 0 0.9442 -1.0668 -0.8741 C 0 0 0 0 0 0 0.8821 0.2603 -0.6536 N 0 0 0 0 0 0 -0.3237 0.8038 -0.4072 C 0 0 0 0 0 0 -5.2912 2.3200 1.1332 C 0 0 0 0 0 0 -6.1289 1.2226 0.8252 C 0 0 0 0 0 0 -7.4286 1.4407 0.3283 C 0 0 0 0 0 0 -7.9067 2.7534 0.1537 C 0 0 0 0 0 0 -7.0825 3.8509 0.4702 C 0 0 0 0 0 0 -5.7735 3.6308 0.9384 C 0 0 0 0 0 0 -7.5490 5.1307 0.3370 O 0 0 0 0 0 0 -8.3331 5.6042 1.3570 C 0 0 0 0 0 0 -9.6730 5.9514 1.0934 C 0 0 0 0 0 0 -10.4957 6.4406 2.1272 C 0 0 0 0 0 0 -9.9786 6.5880 3.4293 C 0 0 0 0 0 0 -8.6376 6.2496 3.6959 C 0 0 0 0 0 0 -7.8151 5.7622 2.6616 C 0 0 0 0 0 0 -6.7101 1.4045 9.1050 O 0 0 0 0 0 0 -7.6954 0.3820 9.1600 C 0 0 0 0 0 0 -8.1326 0.1892 10.6216 C 0 0 0 0 0 0 -8.8013 1.4544 11.1827 C 0 0 0 0 0 0 -9.0586 -1.0275 10.7678 C 0 0 0 0 0 0 -4.0128 5.2491 6.2542 H 0 0 0 0 0 0 -3.3632 4.5903 7.7521 H 0 0 0 0 0 0 -2.6972 4.0658 6.2112 H 0 0 0 0 0 0 -4.9703 3.2540 8.7936 H 0 0 0 0 0 0 -7.2881 0.3468 6.6149 H 0 0 0 0 0 0 -6.2832 1.0892 4.5268 H 0 0 0 0 0 0 -2.8366 1.7238 -0.5746 H 0 0 0 0 0 0 -3.6374 0.1817 -0.6016 H 0 0 0 0 0 0 -2.3298 -1.9440 -0.5837 H 0 0 0 0 0 0 -0.0870 -2.9612 -1.0437 H 0 0 0 0 0 0 1.9254 -1.4763 -1.0641 H 0 0 0 0 0 0 -0.3372 1.8694 -0.2308 H 0 0 0 0 0 0 -5.7921 0.2065 0.9745 H 0 0 0 0 0 0 -8.0665 0.6009 0.0931 H 0 0 0 0 0 0 -8.9094 2.9227 -0.2106 H 0 0 0 0 0 0 -5.1548 4.4829 1.1831 H 0 0 0 0 0 0 -10.0683 5.8397 0.0946 H 0 0 0 0 0 0 -11.5228 6.7037 1.9204 H 0 0 0 0 0 0 -10.6091 6.9633 4.2227 H 0 0 0 0 0 0 -8.2369 6.3644 4.6927 H 0 0 0 0 0 0 -6.7863 5.5082 2.8728 H 0 0 0 0 0 0 -8.5571 0.6453 8.5442 H 0 0 0 0 0 0 -7.2759 -0.5493 8.7758 H 0 0 0 0 0 0 -7.2361 -0.0064 11.2120 H 0 0 0 0 0 0 -9.7034 1.7086 10.6254 H 0 0 0 0 0 0 -9.0798 1.3238 12.2286 H 0 0 0 0 0 0 -8.1284 2.3111 11.1294 H 0 0 0 0 0 0 -8.5718 -1.9377 10.4156 H 0 0 0 0 0 0 -9.3357 -1.1884 11.8101 H 0 0 0 0 0 0 -9.9778 -0.8990 10.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 1 0 0 0 10 17 2 0 0 0 11 18 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 43 71 1 0 0 0 43 72 1 0 0 0 43 73 1 0 0 0 M END > ZINC03979645 > 12_S_14_10_26_13 > 22.956 > 6.53929e-05 > 1 > 12_S_14_10_26_13 $$$$ ZINC03979670 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.3592 4.8586 -11.5047 C 0 0 0 0 0 0 -6.2918 5.1907 -10.7616 C 0 0 0 0 0 0 -5.3934 4.2006 -10.0533 C 0 0 0 0 0 0 -4.0601 4.3343 -10.5208 O 0 0 0 0 0 0 -3.0913 3.5199 -9.9760 C 0 0 0 0 0 0 -1.7801 3.6747 -10.4663 C 0 0 0 0 0 0 -0.7251 2.8873 -9.9662 C 0 0 0 0 0 0 -0.9615 1.9275 -8.9594 C 0 0 0 0 0 0 -2.2754 1.7634 -8.4718 C 0 0 0 0 0 0 -3.3320 2.5510 -8.9705 C 0 0 0 0 0 0 0.1452 1.1174 -8.4348 C 0 0 0 0 0 0 0.4389 0.7434 -7.0847 C 0 0 0 0 0 0 1.5627 -0.0315 -7.2137 C 0 0 0 0 0 0 1.9068 -0.0868 -8.5489 N 0 0 0 0 0 0 1.0357 0.6331 -9.2864 N 0 0 0 0 0 0 2.9994 -0.7605 -9.1589 C 0 0 0 0 0 0 3.7120 -1.7606 -8.4562 C 0 0 0 0 0 0 4.7973 -2.4241 -9.0623 C 0 0 0 0 0 0 5.1811 -2.0966 -10.3762 C 0 0 0 0 0 0 4.4767 -1.1060 -11.0857 C 0 0 0 0 0 0 3.3913 -0.4424 -10.4807 C 0 0 0 0 0 0 -0.3008 1.1040 -5.8969 C 0 0 0 0 0 0 -0.1869 0.6070 -4.6424 C 0 0 0 0 0 0 0.7366 -0.4256 -4.3020 C 0 0 0 0 0 0 1.4823 -1.2549 -3.9883 N 0 0 0 0 0 0 -1.0431 1.1285 -3.5738 C 0 0 0 0 0 0 -1.9193 1.9777 -3.7359 O 0 0 0 0 0 0 -0.8145 0.6064 -2.3560 N 0 0 0 0 0 0 -1.5604 0.9924 -1.1648 C 0 0 0 0 0 0 -1.0615 0.2241 0.0669 C 0 0 0 0 0 0 -1.8273 0.6056 1.3432 C 0 0 0 0 0 0 -1.3359 -0.1219 2.4962 N 0 0 0 0 0 0 -1.5461 -1.4637 2.7906 C 0 0 0 0 0 0 -0.8978 -1.7136 3.9788 C 0 0 0 0 0 0 -0.2898 -0.5453 4.4297 N 0 0 0 0 0 0 -0.5930 0.3555 3.5053 C 0 0 0 0 0 0 -7.6484 3.8272 -11.6457 H 0 0 0 0 0 0 -7.9590 5.6176 -11.9856 H 0 0 0 0 0 0 -6.0288 6.2321 -10.6438 H 0 0 0 0 0 0 -5.7574 3.1867 -10.2284 H 0 0 0 0 0 0 -5.4423 4.4022 -8.9822 H 0 0 0 0 0 0 -1.5830 4.4060 -11.2364 H 0 0 0 0 0 0 0.2739 3.0187 -10.3566 H 0 0 0 0 0 0 -2.4815 1.0216 -7.7147 H 0 0 0 0 0 0 -4.3185 2.3887 -8.5650 H 0 0 0 0 0 0 2.1630 -0.5350 -6.4729 H 0 0 0 0 0 0 3.4337 -2.0410 -7.4520 H 0 0 0 0 0 0 5.3343 -3.1882 -8.5189 H 0 0 0 0 0 0 6.0128 -2.6065 -10.8411 H 0 0 0 0 0 0 4.7662 -0.8535 -12.0955 H 0 0 0 0 0 0 2.8603 0.3160 -11.0379 H 0 0 0 0 0 0 -1.0341 1.8882 -6.0294 H 0 0 0 0 0 0 -0.0912 -0.0895 -2.2385 H 0 0 0 0 0 0 -2.6227 0.7981 -1.3264 H 0 0 0 0 0 0 -1.4557 2.0679 -1.0072 H 0 0 0 0 0 0 -1.1596 -0.8488 -0.1056 H 0 0 0 0 0 0 0.0020 0.4181 0.2158 H 0 0 0 0 0 0 -1.7367 1.6754 1.5382 H 0 0 0 0 0 0 -2.8914 0.3933 1.2320 H 0 0 0 0 0 0 -2.1222 -2.1183 2.1534 H 0 0 0 0 0 0 -0.8236 -2.6345 4.5400 H 0 0 0 0 0 0 -0.2643 1.3833 3.5639 H 0 0 0 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 46 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 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 21 1 0 0 0 20 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 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 36 62 1 0 0 0 M END > ZINC03979670 > 31.2691 > 4.58135e-05 > 1 $$$$ ZINC03979670 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -7.2361 4.9882 -11.6365 C 0 0 0 0 0 0 -6.2392 5.2750 -10.7846 C 0 0 0 0 0 0 -5.3674 4.2449 -10.1009 C 0 0 0 0 0 0 -4.0068 4.4543 -10.4459 O 0 0 0 0 0 0 -3.0596 3.6016 -9.9230 C 0 0 0 0 0 0 -1.7265 3.8061 -10.3288 C 0 0 0 0 0 0 -0.6907 2.9840 -9.8449 C 0 0 0 0 0 0 -0.9693 1.9405 -8.9376 C 0 0 0 0 0 0 -2.3043 1.7274 -8.5334 C 0 0 0 0 0 0 -3.3420 2.5486 -9.0178 C 0 0 0 0 0 0 0.1164 1.0944 -8.4291 C 0 0 0 0 0 0 0.3718 0.6483 -7.0933 C 0 0 0 0 0 0 1.4965 -0.1241 -7.2337 C 0 0 0 0 0 0 1.8752 -0.1111 -8.5607 N 0 0 0 0 0 0 1.0263 0.6509 -9.2807 N 0 0 0 0 0 0 2.9812 -0.7560 -9.1781 C 0 0 0 0 0 0 3.6744 -1.7941 -8.5118 C 0 0 0 0 0 0 4.7726 -2.4287 -9.1256 C 0 0 0 0 0 0 5.1890 -2.0339 -10.4107 C 0 0 0 0 0 0 4.5044 -1.0051 -11.0839 C 0 0 0 0 0 0 3.4061 -0.3704 -10.4715 C 0 0 0 0 0 0 -0.3958 0.9609 -5.9094 C 0 0 0 0 0 0 -0.2642 0.4659 -4.6565 C 0 0 0 0 0 0 0.7150 -0.5093 -4.3049 C 0 0 0 0 0 0 1.4889 -1.2913 -3.9416 N 0 0 0 0 0 0 -1.1559 0.9314 -3.5909 C 0 0 0 0 0 0 -2.0719 1.7377 -3.7445 O 0 0 0 0 0 0 -0.9107 0.4064 -2.3763 N 0 0 0 0 0 0 -1.6888 0.7404 -1.1902 C 0 0 0 0 0 0 -1.0808 0.1023 0.0683 C 0 0 0 0 0 0 -1.8797 0.4436 1.3369 C 0 0 0 0 0 0 -1.2894 -0.1593 2.5377 N 0 0 0 0 0 0 -1.4578 -1.4458 2.9869 C 0 0 0 0 0 0 -0.7200 -1.5602 4.1386 C 0 0 0 0 0 0 -0.4789 0.5132 3.3688 C 0 0 0 0 0 0 -7.4823 3.9680 -11.8936 H 0 0 0 0 0 0 -7.8204 5.7742 -12.0926 H 0 0 0 0 0 0 -6.0186 6.3071 -10.5533 H 0 0 0 0 0 0 -5.6847 3.2433 -10.3965 H 0 0 0 0 0 0 -5.5050 4.3441 -9.0232 H 0 0 0 0 0 0 -1.4982 4.6014 -11.0234 H 0 0 0 0 0 0 0.3253 3.1525 -10.1725 H 0 0 0 0 0 0 -2.5401 0.9213 -7.8550 H 0 0 0 0 0 0 -4.3471 2.3470 -8.6814 H 0 0 0 0 0 0 2.0763 -0.6701 -6.5069 H 0 0 0 0 0 0 3.3712 -2.1265 -7.5314 H 0 0 0 0 0 0 5.2950 -3.2228 -8.6118 H 0 0 0 0 0 0 6.0303 -2.5218 -10.8825 H 0 0 0 0 0 0 4.8188 -0.7015 -12.0721 H 0 0 0 0 0 0 2.8909 0.4176 -11.0021 H 0 0 0 0 0 0 -1.1733 1.7010 -6.0450 H 0 0 0 0 0 0 -0.1580 -0.2608 -2.2771 H 0 0 0 0 0 0 -2.7166 0.4008 -1.3345 H 0 0 0 0 0 0 -1.7293 1.8266 -1.0806 H 0 0 0 0 0 0 -1.0401 -0.9810 -0.0582 H 0 0 0 0 0 0 -0.0498 0.4412 0.1827 H 0 0 0 0 0 0 -1.9358 1.5245 1.4794 H 0 0 0 0 0 0 -2.9069 0.0844 1.2515 H 0 0 0 0 0 0 -2.0757 -2.1711 2.4690 H 0 0 0 0 0 0 -0.5770 -2.4018 4.8074 H 0 0 0 0 0 0 -0.1675 1.5416 3.2692 H 0 0 0 0 0 0 -0.1314 -0.3381 4.3441 N 0 3 0 0 0 0 0.4791 -0.1106 5.1239 H 0 0 0 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 45 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 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 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 35 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 62 1 0 0 0 35 61 1 0 0 0 35 62 2 0 0 0 62 63 1 0 0 0 M CHG 1 62 1 M END > ZINC03979670 > 67.1306 > 4.95491e-05 > 1 $$$$ ZINC03979787 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -8.9189 10.8594 0.8782 C 0 0 0 0 0 0 -8.0345 9.6323 0.6502 C 0 0 0 0 0 0 -6.7687 9.8777 1.2449 O 0 0 0 0 0 0 -5.8072 8.8940 1.1671 C 0 0 0 0 0 0 -4.5670 9.1651 1.7756 C 0 0 0 0 0 0 -3.5231 8.2209 1.7481 C 0 0 0 0 0 0 -3.7080 6.9727 1.1086 C 0 0 0 0 0 0 -4.9456 6.7016 0.4892 C 0 0 0 0 0 0 -5.9880 7.6481 0.5187 C 0 0 0 0 0 0 -2.7050 5.9698 1.0189 N 0 0 0 0 0 0 -1.5646 5.8211 1.7176 C 0 0 0 0 0 0 -1.1841 6.5860 2.6010 O 0 0 0 0 0 0 -0.6955 4.6118 1.3669 C 0 0 0 0 0 0 -1.5591 3.2829 0.4602 S 0 0 0 0 0 0 -0.3156 2.0639 0.1235 C 0 0 0 0 0 0 -0.5661 0.9491 -0.5994 C 0 0 0 0 0 0 0.5392 -0.0588 -0.8836 C 0 0 1 0 0 0 0.3775 -0.3770 -1.9155 H 0 0 0 0 0 0 1.9515 0.5930 -0.7742 C 0 0 2 0 0 0 2.6756 -0.1815 -0.5181 H 0 0 0 0 0 0 1.9808 1.6949 0.3002 C 0 0 0 0 0 0 3.3300 1.9685 0.9333 C 0 0 0 0 0 0 0.9429 2.3357 0.6778 N 0 0 0 0 0 0 2.3917 1.2247 -2.1110 C 0 0 0 0 0 0 1.5591 1.7771 -2.8291 O 0 0 0 0 0 0 3.6914 1.0847 -2.4383 N 0 0 0 0 0 0 4.3877 1.5831 -3.5730 C 0 0 0 0 0 0 5.6141 0.9659 -3.9023 C 0 0 0 0 0 0 6.3718 1.4199 -4.9993 C 0 0 0 0 0 0 5.9139 2.5026 -5.7728 C 0 0 0 0 0 0 4.6993 3.1330 -5.4447 C 0 0 0 0 0 0 3.9401 2.6806 -4.3483 C 0 0 0 0 0 0 0.4437 -1.3222 -0.0335 C 0 0 0 0 0 0 0.2624 -1.2400 1.3656 C 0 0 0 0 0 0 0.1875 -2.4121 2.1421 C 0 0 0 0 0 0 0.2947 -3.6735 1.5267 C 0 0 0 0 0 0 0.4775 -3.7621 0.1337 C 0 0 0 0 0 0 0.5532 -2.5905 -0.6440 C 0 0 0 0 0 0 -1.8403 0.7072 -1.1969 C 0 0 0 0 0 0 -2.8647 0.4872 -1.6917 N 0 0 0 0 0 0 -9.0507 11.0517 1.9431 H 0 0 0 0 0 0 -8.4746 11.7482 0.4299 H 0 0 0 0 0 0 -9.9056 10.7178 0.4374 H 0 0 0 0 0 0 -7.9241 9.4538 -0.4206 H 0 0 0 0 0 0 -8.5025 8.7545 1.0985 H 0 0 0 0 0 0 -4.4136 10.1132 2.2696 H 0 0 0 0 0 0 -2.5889 8.4838 2.2201 H 0 0 0 0 0 0 -5.1116 5.7595 -0.0126 H 0 0 0 0 0 0 -6.9178 7.3928 0.0349 H 0 0 0 0 0 0 -2.8904 5.2165 0.3736 H 0 0 0 0 0 0 -0.2854 4.2007 2.2899 H 0 0 0 0 0 0 0.1471 4.9620 0.7706 H 0 0 0 0 0 0 3.8093 1.0376 1.2357 H 0 0 0 0 0 0 3.9799 2.4915 0.2316 H 0 0 0 0 0 0 3.2168 2.5933 1.8203 H 0 0 0 0 0 0 4.2426 0.5155 -1.8168 H 0 0 0 0 0 0 5.9846 0.1328 -3.3232 H 0 0 0 0 0 0 7.3057 0.9371 -5.2486 H 0 0 0 0 0 0 6.4941 2.8516 -6.6152 H 0 0 0 0 0 0 4.3472 3.9681 -6.0330 H 0 0 0 0 0 0 3.0201 3.1973 -4.1181 H 0 0 0 0 0 0 0.1787 -0.2794 1.8546 H 0 0 0 0 0 0 0.0444 -2.3433 3.2110 H 0 0 0 0 0 0 0.2331 -4.5729 2.1226 H 0 0 0 0 0 0 0.5557 -4.7306 -0.3392 H 0 0 0 0 0 0 0.6904 -2.6760 -1.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 13 52 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 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 23 2 0 0 0 21 22 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 3 0 0 0 M END > ZINC03979787 > 17_S_16_33_19_18 > 19_R_24_21_17_20 > 26.8385 > 0.000113325 > 1 > 17_S_16_33_19_18 > 19_R_24_21_17_20 $$$$ ZINC03979796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.1178 4.5861 11.0367 C 0 0 0 0 0 0 5.4901 5.4150 9.9354 C 0 0 0 0 0 0 4.9931 6.7028 10.2152 C 0 0 0 0 0 0 4.4069 7.4721 9.1916 C 0 0 0 0 0 0 4.3076 6.9673 7.8745 C 0 0 0 0 0 0 4.8074 5.6695 7.6033 C 0 0 0 0 0 0 5.3937 4.9003 8.6276 C 0 0 0 0 0 0 3.6780 7.8150 6.8185 C 0 0 0 0 0 0 3.2176 8.9339 7.0508 O 0 0 0 0 0 0 3.6174 7.2326 5.4035 C 0 0 0 0 0 0 2.8868 8.3651 4.1794 S 0 0 0 0 0 0 2.9333 7.3783 2.6742 C 0 0 0 0 0 0 2.4037 8.0198 1.3941 C 0 0 2 0 0 0 2.9604 7.3472 0.1228 C 0 0 2 0 0 0 2.2856 7.6411 -0.6830 H 0 0 0 0 0 0 2.9362 5.8023 0.2348 C 0 0 1 0 0 0 3.6496 5.4193 -0.4975 H 0 0 0 0 0 0 3.4061 5.3416 1.6193 C 0 0 0 0 0 0 3.9439 4.1249 1.8112 C 0 0 0 0 0 0 3.3713 6.1818 2.7344 N 0 0 0 0 0 0 1.5688 5.2212 -0.1743 C 0 0 0 0 0 0 0.5479 5.8831 0.0090 O 0 0 0 0 0 0 1.5925 3.9950 -0.7223 N 0 0 0 0 0 0 0.5375 3.1649 -1.1835 C 0 0 0 0 0 0 -0.8144 3.5718 -1.2895 C 0 0 0 0 0 0 -1.7876 2.6740 -1.7646 C 0 0 0 0 0 0 -1.4190 1.3698 -2.1387 C 0 0 0 0 0 0 -0.0757 0.9613 -2.0402 C 0 0 0 0 0 0 0.9144 1.8563 -1.5629 C 0 0 0 0 0 0 2.2520 1.5311 -1.4399 O 0 0 0 0 0 0 2.6592 0.2197 -1.8034 C 0 0 0 0 0 0 4.3011 7.8722 -0.2963 C 0 0 0 0 0 0 4.7402 8.5539 -1.3973 C 0 0 0 0 0 0 6.1309 8.7789 -1.2020 C 0 0 0 0 0 0 6.4379 8.2172 0.0042 C 0 0 0 0 0 0 5.3332 7.6583 0.5667 O 0 0 0 0 0 0 2.5761 9.4834 1.3715 C 0 0 0 0 0 0 2.7057 10.6348 1.3453 N 0 0 0 0 0 0 5.3560 3.9889 11.5384 H 0 0 0 0 0 0 6.8746 3.9119 10.6350 H 0 0 0 0 0 0 6.5976 5.2248 11.7789 H 0 0 0 0 0 0 5.0576 7.1079 11.2151 H 0 0 0 0 0 0 4.0309 8.4593 9.4245 H 0 0 0 0 0 0 4.7524 5.2378 6.6151 H 0 0 0 0 0 0 5.7688 3.9116 8.4048 H 0 0 0 0 0 0 3.0304 6.3149 5.4260 H 0 0 0 0 0 0 4.6257 6.9758 5.0800 H 0 0 0 0 0 0 4.0435 3.4142 1.0044 H 0 0 0 0 0 0 4.2984 3.8175 2.7848 H 0 0 0 0 0 0 1.3250 7.8689 1.4126 H 0 0 0 0 0 0 2.4958 3.5504 -0.7875 H 0 0 0 0 0 0 -1.1334 4.5658 -1.0169 H 0 0 0 0 0 0 -2.8181 2.9898 -1.8419 H 0 0 0 0 0 0 -2.1681 0.6817 -2.5034 H 0 0 0 0 0 0 0.1677 -0.0464 -2.3388 H 0 0 0 0 0 0 2.4607 0.0179 -2.8569 H 0 0 0 0 0 0 3.7331 0.1195 -1.6464 H 0 0 0 0 0 0 2.1654 -0.5357 -1.1905 H 0 0 0 0 0 0 4.1343 8.8623 -2.2374 H 0 0 0 0 0 0 6.8189 9.2933 -1.8573 H 0 0 0 0 0 0 7.3455 8.1321 0.5848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 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 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 3 0 0 0 M END > ZINC03979796 > 14_S_32_13_16_15 > 16_S_21_18_14_17 > 7.00232 > 7.25804e-05 > 1 > 13_R_12_37_14_50 > 14_S_32_13_16_15 > 16_S_21_18_14_17 $$$$ ZINC03979796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.3302 3.9979 10.8952 C 0 0 0 0 0 0 4.8983 4.9514 9.8005 C 0 0 0 0 0 0 4.4130 6.2322 10.1291 C 0 0 0 0 0 0 4.0086 7.1174 9.1113 C 0 0 0 0 0 0 4.0808 6.7370 7.7513 C 0 0 0 0 0 0 4.5685 5.4459 7.4307 C 0 0 0 0 0 0 4.9731 4.5606 8.4492 C 0 0 0 0 0 0 3.6422 7.7059 6.7024 C 0 0 0 0 0 0 3.2241 8.8330 6.9735 O 0 0 0 0 0 0 3.7345 7.2408 5.2449 C 0 0 0 0 0 0 3.1580 8.4792 4.0402 S 0 0 0 0 0 0 3.3698 7.6936 2.4652 C 0 0 0 0 0 0 3.0153 8.2844 1.3021 C 0 0 0 0 0 0 3.2026 7.5684 -0.0255 C 0 0 2 0 0 0 2.3164 7.8038 -0.6178 H 0 0 0 0 0 0 3.2879 6.0239 0.1581 C 0 0 1 0 0 0 3.8755 5.6094 -0.6621 H 0 0 0 0 0 0 3.9451 5.6500 1.4988 C 0 0 0 0 0 0 4.6264 4.2968 1.5485 C 0 0 0 0 0 0 3.9529 6.4184 2.5185 N 0 0 0 0 0 0 1.8954 5.3632 0.1132 C 0 0 0 0 0 0 0.9170 5.9662 0.5519 O 0 0 0 0 0 0 1.8402 4.1414 -0.4472 N 0 0 0 0 0 0 0.7510 3.2452 -0.6061 C 0 0 0 0 0 0 -0.6018 3.5716 -0.3455 C 0 0 0 0 0 0 -1.6106 2.6108 -0.5409 C 0 0 0 0 0 0 -1.2778 1.3239 -0.9988 C 0 0 0 0 0 0 0.0648 0.9955 -1.2645 C 0 0 0 0 0 0 1.0906 1.9545 -1.0716 C 0 0 0 0 0 0 2.4297 1.7096 -1.3103 O 0 0 0 0 0 0 2.8015 0.4213 -1.7797 C 0 0 0 0 0 0 4.3726 8.1144 -0.7798 C 0 0 0 0 0 0 4.4990 8.7721 -1.9718 C 0 0 0 0 0 0 5.8871 9.0334 -2.1399 C 0 0 0 0 0 0 6.5051 8.5148 -1.0379 C 0 0 0 0 0 0 5.5950 7.9475 -0.2012 O 0 0 0 0 0 0 2.3964 9.5699 1.2563 C 0 0 0 0 0 0 1.8950 10.6099 1.1579 N 0 0 0 0 0 0 4.4827 3.3977 11.2268 H 0 0 0 0 0 0 6.1114 3.3248 10.5410 H 0 0 0 0 0 0 5.7218 4.5437 11.7542 H 0 0 0 0 0 0 4.3474 6.5433 11.1620 H 0 0 0 0 0 0 3.6389 8.0974 9.3815 H 0 0 0 0 0 0 4.6423 5.1086 6.4076 H 0 0 0 0 0 0 5.3410 3.5786 8.1879 H 0 0 0 0 0 0 3.1392 6.3365 5.1234 H 0 0 0 0 0 0 4.7711 6.9923 5.0197 H 0 0 0 0 0 0 5.2225 4.1319 0.6512 H 0 0 0 0 0 0 5.2914 4.2353 2.4107 H 0 0 0 0 0 0 3.8853 3.5018 1.6328 H 0 0 0 0 0 0 2.7116 3.7486 -0.7710 H 0 0 0 0 0 0 -0.8967 4.5502 0.0007 H 0 0 0 0 0 0 -2.6412 2.8655 -0.3391 H 0 0 0 0 0 0 -2.0545 0.5877 -1.1482 H 0 0 0 0 0 0 0.2793 -0.0016 -1.6162 H 0 0 0 0 0 0 2.3379 0.1978 -2.7415 H 0 0 0 0 0 0 3.8819 0.3868 -1.9199 H 0 0 0 0 0 0 2.5383 -0.3564 -1.0614 H 0 0 0 0 0 0 3.6914 9.0407 -2.6380 H 0 0 0 0 0 0 6.3723 9.5427 -2.9602 H 0 0 0 0 0 0 7.5320 8.4679 -0.7040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 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 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 3 0 0 0 M END > ZINC03979796 > 14_S_32_13_16_15 > 16_S_21_18_14_17 > 24.6464 > 0.000156821 > 1 > 14_S_32_13_16_15 > 16_S_21_18_14_17 $$$$ ZINC03979901 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 4.3682 11.4116 -0.0239 C 0 0 0 0 0 0 4.7949 9.9627 0.0866 C 0 0 0 0 0 0 6.0443 9.6326 0.6483 C 0 0 0 0 0 0 6.4391 8.2843 0.7491 C 0 0 0 0 0 0 5.5945 7.2480 0.2912 C 0 0 0 0 0 0 4.3472 7.5900 -0.2779 C 0 0 0 0 0 0 3.9485 8.9371 -0.3791 C 0 0 0 0 0 0 6.0138 5.8435 0.4132 C 0 0 0 0 0 0 5.2247 4.6726 0.6492 C 0 0 0 0 0 0 6.1508 3.6633 0.6561 C 0 0 0 0 0 0 7.3910 4.2041 0.4042 N 0 0 0 0 0 0 7.2999 5.5443 0.2760 N 0 0 0 0 0 0 8.6353 3.5330 0.2834 C 0 0 0 0 0 0 8.6762 2.1498 -0.0122 C 0 0 0 0 0 0 9.9113 1.4832 -0.1328 C 0 0 0 0 0 0 11.1156 2.1918 0.0395 C 0 0 0 0 0 0 11.0844 3.5692 0.3289 C 0 0 0 0 0 0 9.8499 4.2373 0.4486 C 0 0 0 0 0 0 3.7927 4.5746 0.8150 C 0 0 0 0 0 0 2.9917 3.5562 0.4183 C 0 0 0 0 0 0 1.5506 3.6649 0.7022 C 0 0 0 0 0 0 0.9781 4.7177 0.9765 O 0 0 0 0 0 0 0.8657 2.5214 0.6154 N 0 0 0 0 0 0 -0.5662 2.3930 0.8360 C 0 0 0 0 0 0 -1.0192 0.9445 0.6080 C 0 0 0 0 0 0 -2.5247 0.7576 0.8469 C 0 0 0 0 0 0 -2.9341 -0.6134 0.6168 N 0 0 0 0 0 0 -3.1135 -1.2375 -0.6116 C 0 0 0 0 0 0 -3.5052 -2.5297 -0.3445 C 0 0 0 0 0 0 -3.5740 -2.7182 1.0331 N 0 0 0 0 0 0 -3.2232 -1.5433 1.5384 C 0 0 0 0 0 0 3.5716 2.5074 -0.3170 N 0 0 0 0 0 0 3.5549 1.1888 -0.0729 C 0 0 0 0 0 0 2.8231 0.6376 0.7463 O 0 0 0 0 0 0 4.6325 0.4250 -0.7870 C 0 0 0 0 0 0 5.0506 0.7879 -2.0903 C 0 0 0 0 0 0 6.0875 0.0783 -2.7277 C 0 0 0 0 0 0 6.7064 -1.0046 -2.0753 C 0 0 0 0 0 0 6.2821 -1.3853 -0.7884 C 0 0 0 0 0 0 5.2462 -0.6760 -0.1498 C 0 0 0 0 0 0 4.6933 11.8273 -0.9778 H 0 0 0 0 0 0 3.2837 11.5040 0.0405 H 0 0 0 0 0 0 4.8040 12.0082 0.7780 H 0 0 0 0 0 0 6.7059 10.4090 1.0044 H 0 0 0 0 0 0 7.3984 8.0407 1.1826 H 0 0 0 0 0 0 3.6878 6.8209 -0.6503 H 0 0 0 0 0 0 2.9905 9.1775 -0.8174 H 0 0 0 0 0 0 6.0312 2.6045 0.8249 H 0 0 0 0 0 0 7.7686 1.5848 -0.1633 H 0 0 0 0 0 0 9.9339 0.4275 -0.3614 H 0 0 0 0 0 0 12.0632 1.6806 -0.0537 H 0 0 0 0 0 0 12.0068 4.1166 0.4584 H 0 0 0 0 0 0 9.8373 5.2949 0.6703 H 0 0 0 0 0 0 3.3242 5.4001 1.3378 H 0 0 0 0 0 0 1.4182 1.6718 0.5280 H 0 0 0 0 0 0 -1.0976 3.0684 0.1629 H 0 0 0 0 0 0 -0.7991 2.7089 1.8546 H 0 0 0 0 0 0 -0.7724 0.6416 -0.4107 H 0 0 0 0 0 0 -0.4631 0.2783 1.2701 H 0 0 0 0 0 0 -2.7868 1.0361 1.8688 H 0 0 0 0 0 0 -3.1021 1.4039 0.1846 H 0 0 0 0 0 0 -2.9532 -0.7307 -1.5516 H 0 0 0 0 0 0 -3.7414 -3.3309 -1.0304 H 0 0 0 0 0 0 -3.1749 -1.3572 2.6019 H 0 0 0 0 0 0 4.2959 2.8031 -0.9508 H 0 0 0 0 0 0 4.5814 1.6057 -2.6187 H 0 0 0 0 0 0 6.4058 0.3602 -3.7215 H 0 0 0 0 0 0 7.4991 -1.5508 -2.5667 H 0 0 0 0 0 0 6.7484 -2.2241 -0.2913 H 0 0 0 0 0 0 4.9255 -0.9751 0.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 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 48 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 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 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 39 2 0 0 0 38 68 1 0 0 0 39 40 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC03979901 > 4.34428 > 6.83674e-05 > 1 $$$$ ZINC03979901 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 3.8375 11.0491 0.9163 C 0 0 0 0 0 0 4.3459 9.6241 0.8431 C 0 0 0 0 0 0 5.4944 9.2454 1.5662 C 0 0 0 0 0 0 5.9709 7.9221 1.4924 C 0 0 0 0 0 0 5.3081 6.9604 0.6980 C 0 0 0 0 0 0 4.1612 7.3507 -0.0288 C 0 0 0 0 0 0 3.6818 8.6735 0.0425 C 0 0 0 0 0 0 5.8093 5.5804 0.6362 C 0 0 0 0 0 0 5.0820 4.3516 0.5439 C 0 0 0 0 0 0 6.0693 3.4017 0.5116 C 0 0 0 0 0 0 7.2905 4.0366 0.5558 N 0 0 0 0 0 0 7.1187 5.3718 0.6478 N 0 0 0 0 0 0 8.5874 3.4600 0.5220 C 0 0 0 0 0 0 8.7742 2.1426 0.0401 C 0 0 0 0 0 0 10.0617 1.5716 0.0069 C 0 0 0 0 0 0 11.1735 2.3107 0.4531 C 0 0 0 0 0 0 10.9981 3.6234 0.9299 C 0 0 0 0 0 0 9.7115 4.1960 0.9628 C 0 0 0 0 0 0 3.6514 4.1642 0.4816 C 0 0 0 0 0 0 2.9843 3.1915 -0.1821 C 0 0 0 0 0 0 1.5214 3.1523 -0.0694 C 0 0 0 0 0 0 0.8721 3.6273 0.8619 O 0 0 0 0 0 0 0.9135 2.5315 -1.0908 N 0 0 0 0 0 0 -0.5156 2.2586 -1.1568 C 0 0 0 0 0 0 -0.8900 1.1090 -0.2036 C 0 0 0 0 0 0 -2.4049 0.9125 -0.0561 C 0 0 0 0 0 0 -2.7177 -0.0195 1.0321 N 0 0 0 0 0 0 -3.1493 -1.3181 0.9264 C 0 0 0 0 0 0 -3.2975 -1.7874 2.2079 C 0 0 0 0 0 0 -2.5982 0.3206 2.3242 C 0 0 0 0 0 0 3.7107 2.2842 -0.9694 N 0 0 0 0 0 0 3.6246 0.9440 -0.9518 C 0 0 0 0 0 0 2.7298 0.3083 -0.3953 O 0 0 0 0 0 0 4.8026 0.2490 -1.5702 C 0 0 0 0 0 0 5.4720 0.7950 -2.6926 C 0 0 0 0 0 0 6.5926 0.1398 -3.2401 C 0 0 0 0 0 0 7.0467 -1.0689 -2.6801 C 0 0 0 0 0 0 6.3752 -1.6285 -1.5770 C 0 0 0 0 0 0 5.2551 -0.9742 -1.0280 C 0 0 0 0 0 0 4.3200 11.6597 0.1527 H 0 0 0 0 0 0 2.7594 11.0888 0.7580 H 0 0 0 0 0 0 4.0500 11.4882 1.8915 H 0 0 0 0 0 0 6.0180 9.9666 2.1773 H 0 0 0 0 0 0 6.8541 7.6411 2.0484 H 0 0 0 0 0 0 3.6489 6.6396 -0.6582 H 0 0 0 0 0 0 2.8066 8.9566 -0.5242 H 0 0 0 0 0 0 6.0053 2.3254 0.4736 H 0 0 0 0 0 0 7.9430 1.5565 -0.3212 H 0 0 0 0 0 0 10.1979 0.5663 -0.3650 H 0 0 0 0 0 0 12.1617 1.8735 0.4266 H 0 0 0 0 0 0 11.8502 4.1945 1.2696 H 0 0 0 0 0 0 9.5908 5.2052 1.3302 H 0 0 0 0 0 0 3.0594 4.8682 1.0547 H 0 0 0 0 0 0 1.5079 2.1470 -1.8085 H 0 0 0 0 0 0 -0.7829 2.0070 -2.1838 H 0 0 0 0 0 0 -1.0653 3.1678 -0.9036 H 0 0 0 0 0 0 -0.4213 0.1832 -0.5420 H 0 0 0 0 0 0 -0.4644 1.3133 0.7796 H 0 0 0 0 0 0 -2.8981 1.8609 0.1650 H 0 0 0 0 0 0 -2.8399 0.5328 -0.9819 H 0 0 0 0 0 0 -3.3112 -1.8053 -0.0284 H 0 0 0 0 0 0 -3.6137 -2.7574 2.5744 H 0 0 0 0 0 0 -2.2673 1.2756 2.7045 H 0 0 0 0 0 0 4.5559 2.6546 -1.3742 H 0 0 0 0 0 0 5.1370 1.7140 -3.1518 H 0 0 0 0 0 0 7.1039 0.5607 -4.0948 H 0 0 0 0 0 0 7.9052 -1.5720 -3.1026 H 0 0 0 0 0 0 6.7192 -2.5614 -1.1529 H 0 0 0 0 0 0 4.7464 -1.4110 -0.1794 H 0 0 0 0 0 0 -2.9493 -0.7549 3.0419 N 0 3 0 0 0 0 -2.9477 -0.7990 4.0567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 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 47 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 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 53 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 29 70 1 0 0 0 30 63 1 0 0 0 30 70 2 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC03979901 > 33.0185 > 6.07703e-05 > 1 $$$$ ZINC03980024 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.3802 3.2950 1.1017 C 0 0 0 0 0 0 0.1033 2.8128 0.4356 C 0 0 0 0 0 0 -1.1160 3.4520 0.7449 C 0 0 0 0 0 0 -2.3253 3.0501 0.1458 C 0 0 0 0 0 0 -2.3020 1.9860 -0.7876 C 0 0 0 0 0 0 -1.0897 1.3425 -1.0993 C 0 0 0 0 0 0 0.1154 1.7354 -0.4834 C 0 0 0 0 0 0 1.3577 1.0419 -0.8589 C 0 0 0 0 0 0 1.8510 1.4653 -2.0337 O 0 0 0 0 0 0 1.9884 0.0900 -0.1304 C 0 0 0 0 0 0 2.5467 0.8810 -2.2930 H 0 0 0 0 0 0 3.3085 -0.5819 -0.4593 C 0 0 1 0 0 0 4.0833 0.1870 -0.4538 H 0 0 0 0 0 0 3.5595 -1.4787 0.6701 N 0 0 0 0 0 0 2.5958 -1.4641 1.6097 C 0 0 0 0 0 0 2.5529 -2.1349 2.6424 O 0 0 0 0 0 0 1.5390 -0.4607 1.1541 C 0 0 0 0 0 0 0.5089 -0.2022 1.7779 O 0 0 0 0 0 0 4.8476 -2.1742 0.7624 C 0 0 0 0 0 0 5.7053 -1.7583 1.9483 C 0 0 0 0 0 0 5.6306 -2.4378 3.1802 C 0 0 0 0 0 0 6.4457 -2.0028 4.2380 C 0 0 0 0 0 0 7.2989 -0.9072 4.0257 C 0 0 0 0 0 0 7.3771 -0.2531 2.8506 N 0 0 0 0 0 0 6.5988 -0.6760 1.8392 C 0 0 0 0 0 0 3.3005 -1.3084 -1.8000 C 0 0 0 0 0 0 2.4411 -2.4080 -2.0160 C 0 0 0 0 0 0 2.4401 -3.0687 -3.2575 C 0 0 0 0 0 0 3.2971 -2.6331 -4.2830 C 0 0 0 0 0 0 4.1634 -1.5403 -4.0888 C 0 0 0 0 0 0 4.1601 -0.8787 -2.8358 C 0 0 0 0 0 0 4.9646 -1.1925 -5.1564 O 0 0 0 0 0 0 5.8486 -0.0918 -5.0013 C 0 0 0 0 0 0 3.3040 -3.2649 -5.4873 O 0 0 0 0 0 0 -3.4608 3.7376 0.5147 O 0 0 0 0 0 0 -4.7032 3.3468 -0.0564 C 0 0 0 0 0 0 -5.8617 4.1750 0.4703 C 0 0 0 0 0 0 -5.8171 4.7244 1.7696 C 0 0 0 0 0 0 -6.9032 5.4753 2.2606 C 0 0 0 0 0 0 -8.0421 5.6753 1.4568 C 0 0 0 0 0 0 -8.0953 5.1219 0.1628 C 0 0 0 0 0 0 -7.0088 4.3710 -0.3279 C 0 0 0 0 0 0 2.1732 3.4307 0.3662 H 0 0 0 0 0 0 1.2271 4.2509 1.6033 H 0 0 0 0 0 0 1.7124 2.5737 1.8483 H 0 0 0 0 0 0 -1.1347 4.2673 1.4530 H 0 0 0 0 0 0 -3.1984 1.6434 -1.2799 H 0 0 0 0 0 0 -1.0858 0.5354 -1.8168 H 0 0 0 0 0 0 4.6525 -3.2461 0.8267 H 0 0 0 0 0 0 5.4237 -2.0340 -0.1535 H 0 0 0 0 0 0 4.9571 -3.2721 3.3160 H 0 0 0 0 0 0 6.4127 -2.4945 5.1989 H 0 0 0 0 0 0 7.9351 -0.5459 4.8202 H 0 0 0 0 0 0 6.6853 -0.1277 0.9125 H 0 0 0 0 0 0 1.7749 -2.7538 -1.2383 H 0 0 0 0 0 0 1.7827 -3.9094 -3.4271 H 0 0 0 0 0 0 4.8182 -0.0428 -2.6540 H 0 0 0 0 0 0 6.4051 0.0562 -5.9269 H 0 0 0 0 0 0 5.3048 0.8308 -4.7936 H 0 0 0 0 0 0 6.5742 -0.2717 -4.2068 H 0 0 0 0 0 0 3.9350 -2.8392 -6.0521 H 0 0 0 0 0 0 -4.6587 3.4554 -1.1413 H 0 0 0 0 0 0 -4.9094 2.3001 0.1721 H 0 0 0 0 0 0 -4.9464 4.5708 2.3912 H 0 0 0 0 0 0 -6.8613 5.8964 3.2547 H 0 0 0 0 0 0 -8.8751 6.2512 1.8337 H 0 0 0 0 0 0 -8.9700 5.2726 -0.4531 H 0 0 0 0 0 0 -7.0575 3.9467 -1.3202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980024 > 12_S_14_10_26_13 > 19.5507 > 5.90155e-05 > 1 > 12_S_14_10_26_13 $$$$ ZINC03980024 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 0.9176 2.0503 -1.7278 C 0 0 0 0 0 0 -0.2869 1.7589 -0.8468 C 0 0 0 0 0 0 -1.3787 2.6532 -0.8875 C 0 0 0 0 0 0 -2.5498 2.4202 -0.1414 C 0 0 0 0 0 0 -2.6275 1.2546 0.6571 C 0 0 0 0 0 0 -1.5445 0.3574 0.7091 C 0 0 0 0 0 0 -0.3612 0.6088 -0.0171 C 0 0 0 0 0 0 0.7350 -0.3868 0.0973 C 0 0 0 0 0 0 0.6095 -1.5624 -0.2496 O 0 0 0 0 0 0 2.0155 0.0979 0.7991 C 0 0 2 0 0 0 2.0161 1.1834 0.8849 H 0 0 0 0 0 0 3.3626 -0.4481 0.2596 C 0 0 1 0 0 0 4.1403 0.2325 0.6138 H 0 0 0 0 0 0 3.6224 -1.7048 0.9790 N 0 0 0 0 0 0 2.8885 -1.8006 2.1070 C 0 0 0 0 0 0 2.8972 -2.7029 2.9443 O 0 0 0 0 0 0 1.9997 -0.5582 2.1620 C 0 0 0 0 0 0 1.3965 -0.1239 3.1456 O 0 0 0 0 0 0 4.7708 -2.5434 0.5942 C 0 0 0 0 0 0 5.7144 -2.9492 1.7180 C 0 0 0 0 0 0 5.5573 -4.1711 2.4010 C 0 0 0 0 0 0 6.4631 -4.4904 3.4259 C 0 0 0 0 0 0 7.4842 -3.5754 3.7315 C 0 0 0 0 0 0 7.6433 -2.4060 3.0824 N 0 0 0 0 0 0 6.7755 -2.1065 2.0997 C 0 0 0 0 0 0 3.5077 -0.4643 -1.2649 C 0 0 0 0 0 0 3.1254 -1.5881 -2.0315 C 0 0 0 0 0 0 3.2619 -1.5715 -3.4311 C 0 0 0 0 0 0 3.7825 -0.4334 -4.0699 C 0 0 0 0 0 0 4.1730 0.6975 -3.3286 C 0 0 0 0 0 0 4.0350 0.6720 -1.9188 C 0 0 0 0 0 0 4.6656 1.7663 -4.0483 O 0 0 0 0 0 0 5.0600 2.9293 -3.3352 C 0 0 0 0 0 0 3.9162 -0.4042 -5.4231 O 0 0 0 0 0 0 -3.5538 3.3567 -0.2525 O 0 0 0 0 0 0 -4.7613 3.1424 0.4684 C 0 0 0 0 0 0 -5.7655 4.2610 0.2532 C 0 0 0 0 0 0 -5.3299 5.5673 -0.0570 C 0 0 0 0 0 0 -6.2666 6.6042 -0.2363 C 0 0 0 0 0 0 -7.6434 6.3412 -0.1001 C 0 0 0 0 0 0 -8.0827 5.0415 0.2176 C 0 0 0 0 0 0 -7.1456 4.0047 0.3967 C 0 0 0 0 0 0 1.1951 1.1694 -2.3081 H 0 0 0 0 0 0 0.7008 2.8463 -2.4411 H 0 0 0 0 0 0 1.7703 2.3681 -1.1292 H 0 0 0 0 0 0 -1.3346 3.5347 -1.5109 H 0 0 0 0 0 0 -3.5055 1.0233 1.2402 H 0 0 0 0 0 0 -1.6228 -0.5283 1.3249 H 0 0 0 0 0 0 4.3808 -3.4478 0.1250 H 0 0 0 0 0 0 5.3665 -2.0462 -0.1723 H 0 0 0 0 0 0 4.7529 -4.8478 2.1511 H 0 0 0 0 0 0 6.3709 -5.4142 3.9771 H 0 0 0 0 0 0 8.1935 -3.7888 4.5176 H 0 0 0 0 0 0 6.9306 -1.1605 1.6018 H 0 0 0 0 0 0 2.7097 -2.4669 -1.5585 H 0 0 0 0 0 0 2.9622 -2.4287 -4.0168 H 0 0 0 0 0 0 4.3260 1.5232 -1.3231 H 0 0 0 0 0 0 5.4203 3.6788 -4.0398 H 0 0 0 0 0 0 4.2221 3.3660 -2.7900 H 0 0 0 0 0 0 5.8725 2.7144 -2.6397 H 0 0 0 0 0 0 4.2832 0.4323 -5.6757 H 0 0 0 0 0 0 -5.2140 2.2002 0.1550 H 0 0 0 0 0 0 -4.5546 3.0806 1.5379 H 0 0 0 0 0 0 -4.2745 5.7753 -0.1597 H 0 0 0 0 0 0 -5.9277 7.6013 -0.4774 H 0 0 0 0 0 0 -8.3618 7.1365 -0.2377 H 0 0 0 0 0 0 -9.1387 4.8397 0.3248 H 0 0 0 0 0 0 -7.4897 3.0108 0.6432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980024 > 10_S_17_8_12_11 > 12_R_14_26_10_13 > 8.93943 > 0.00011754 > 1 > 10_S_17_8_12_11 > 12_R_14_26_10_13 $$$$ ZINC03980024 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.5824 4.6777 -0.1355 C 0 0 0 0 0 0 0.4696 3.6413 -0.2083 C 0 0 0 0 0 0 -0.8616 4.0763 -0.0303 C 0 0 0 0 0 0 -1.9435 3.1773 -0.0765 C 0 0 0 0 0 0 -1.6793 1.8078 -0.3111 C 0 0 0 0 0 0 -0.3573 1.3614 -0.4917 C 0 0 0 0 0 0 0.7309 2.2633 -0.4382 C 0 0 0 0 0 0 2.1137 1.7285 -0.6231 C 0 0 0 0 0 0 2.9192 2.2701 -1.3801 O 0 0 0 0 0 0 2.5033 0.5355 0.1639 C 0 0 0 0 0 0 0.7527 1.4817 1.6792 H 0 0 0 0 0 0 3.5898 -0.3841 -0.3240 C 0 0 1 0 0 0 4.5160 0.1820 -0.4414 H 0 0 0 0 0 0 3.7126 -1.2767 0.8309 N 0 0 0 0 0 0 2.8117 -0.9999 1.8022 C 0 0 0 0 0 0 2.6523 -1.6368 2.8408 O 0 0 0 0 0 0 2.0682 0.1676 1.3774 C 0 0 0 0 0 0 1.1422 0.7616 2.1547 O 0 0 0 0 0 0 4.8076 -2.2567 0.8523 C 0 0 0 0 0 0 5.5991 -2.3477 2.1497 C 0 0 0 0 0 0 5.2596 -3.2789 3.1502 C 0 0 0 0 0 0 6.0303 -3.3170 4.3238 C 0 0 0 0 0 0 7.1032 -2.4196 4.4538 C 0 0 0 0 0 0 7.4352 -1.5259 3.5025 N 0 0 0 0 0 0 6.6949 -1.4943 2.3797 C 0 0 0 0 0 0 3.2281 -1.0970 -1.6270 C 0 0 0 0 0 0 2.4309 -2.2649 -1.6312 C 0 0 0 0 0 0 2.1003 -2.8904 -2.8470 C 0 0 0 0 0 0 2.5552 -2.3466 -4.0606 C 0 0 0 0 0 0 3.3395 -1.1781 -4.0821 C 0 0 0 0 0 0 3.6762 -0.5592 -2.8534 C 0 0 0 0 0 0 3.7253 -0.7156 -5.3232 O 0 0 0 0 0 0 4.4275 0.5179 -5.3834 C 0 0 0 0 0 0 2.2372 -2.9391 -5.2428 O 0 0 0 0 0 0 -3.2005 3.7068 0.1136 O 0 0 0 0 0 0 -4.3213 2.8330 0.0483 C 0 0 0 0 0 0 -5.6327 3.5618 0.2821 C 0 0 0 0 0 0 -5.6728 4.7344 1.0669 C 0 0 0 0 0 0 -6.8963 5.3941 1.2955 C 0 0 0 0 0 0 -8.0869 4.8812 0.7455 C 0 0 0 0 0 0 -8.0537 3.7069 -0.0312 C 0 0 0 0 0 0 -6.8298 3.0473 -0.2597 C 0 0 0 0 0 0 2.0414 4.8121 -1.1158 H 0 0 0 0 0 0 1.2045 5.6481 0.1879 H 0 0 0 0 0 0 2.3563 4.3753 0.5705 H 0 0 0 0 0 0 -1.0700 5.1222 0.1450 H 0 0 0 0 0 0 -2.4736 1.0787 -0.3617 H 0 0 0 0 0 0 -0.1875 0.3102 -0.6815 H 0 0 0 0 0 0 4.3813 -3.2371 0.6356 H 0 0 0 0 0 0 5.5034 -2.0515 0.0372 H 0 0 0 0 0 0 4.4197 -3.9469 3.0250 H 0 0 0 0 0 0 5.7974 -4.0126 5.1160 H 0 0 0 0 0 0 7.7123 -2.4199 5.3457 H 0 0 0 0 0 0 6.9863 -0.7640 1.6391 H 0 0 0 0 0 0 2.0623 -2.6933 -0.7103 H 0 0 0 0 0 0 1.4944 -3.7849 -2.8528 H 0 0 0 0 0 0 4.2716 0.3413 -2.8319 H 0 0 0 0 0 0 4.6183 0.7738 -6.4256 H 0 0 0 0 0 0 3.8461 1.3309 -4.9458 H 0 0 0 0 0 0 5.3924 0.4518 -4.8790 H 0 0 0 0 0 0 2.6263 -2.4326 -5.9434 H 0 0 0 0 0 0 -4.3568 2.3535 -0.9314 H 0 0 0 0 0 0 -4.2339 2.0524 0.8055 H 0 0 0 0 0 0 -4.7629 5.1311 1.4940 H 0 0 0 0 0 0 -6.9203 6.2934 1.8938 H 0 0 0 0 0 0 -9.0253 5.3874 0.9210 H 0 0 0 0 0 0 -8.9673 3.3115 -0.4510 H 0 0 0 0 0 0 -6.8126 2.1454 -0.8540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 1 0 0 0 10 17 2 0 0 0 11 18 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980024 > 12_S_14_10_26_13 > 18.2298 > 7.94118e-05 > 1 > 12_S_14_10_26_13 $$$$ ZINC03980027 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -7.4847 -0.2955 5.0589 C 0 0 0 0 0 0 -6.8118 0.5459 6.1289 C 0 0 0 0 0 0 -7.3646 0.5780 7.4268 C 0 0 0 0 0 0 -6.7833 1.3507 8.4505 C 0 0 0 0 0 0 -5.6251 2.1097 8.1564 C 0 0 0 0 0 0 -5.0674 2.0811 6.8644 C 0 0 0 0 0 0 -5.6416 1.2919 5.8479 C 0 0 0 0 0 0 -5.0307 1.3127 4.5096 C 0 0 0 0 0 0 -5.3770 2.3983 3.7994 O 0 0 0 0 0 0 -4.2132 0.3636 3.9943 C 0 0 0 0 0 0 -4.8242 2.4434 3.0344 H 0 0 0 0 0 0 -3.6288 0.3291 2.5948 C 0 0 2 0 0 0 -4.4582 0.2644 1.8885 H 0 0 0 0 0 0 -2.8845 -0.9327 2.5321 N 0 0 0 0 0 0 -2.9010 -1.6344 3.6820 C 0 0 0 0 0 0 -2.3850 -2.7326 3.8950 O 0 0 0 0 0 0 -3.7531 -0.8505 4.6774 C 0 0 0 0 0 0 -3.9881 -1.2132 5.8309 O 0 0 0 0 0 0 -2.1693 -1.2910 1.2988 C 0 0 0 0 0 0 -0.6722 -1.5233 1.4528 C 0 0 0 0 0 0 -0.1556 -2.7922 1.7824 C 0 0 0 0 0 0 1.2351 -2.9430 1.9063 C 0 0 0 0 0 0 2.0551 -1.8222 1.6971 C 0 0 0 0 0 0 1.5714 -0.6080 1.3745 N 0 0 0 0 0 0 0.2391 -0.4671 1.2551 C 0 0 0 0 0 0 -2.7685 1.5496 2.2819 C 0 0 0 0 0 0 -1.6314 1.8460 3.0655 C 0 0 0 0 0 0 -0.8457 2.9743 2.7701 C 0 0 0 0 0 0 -1.1953 3.8083 1.6943 C 0 0 0 0 0 0 -2.3234 3.5311 0.8989 C 0 0 0 0 0 0 -3.1106 2.3922 1.2006 C 0 0 0 0 0 0 -2.5794 4.4091 -0.1339 O 0 0 0 0 0 0 -3.7056 4.1608 -0.9624 C 0 0 0 0 0 0 -0.4446 4.9039 1.4015 O 0 0 0 0 0 0 -7.3984 1.3143 9.6827 O 0 0 0 0 0 0 -6.8278 2.0677 10.7455 C 0 0 0 0 0 0 -7.5983 1.9020 12.0433 C 0 0 0 0 0 0 -7.5923 2.9357 13.0038 C 0 0 0 0 0 0 -8.2889 2.7800 14.2186 C 0 0 0 0 0 0 -8.9898 1.5870 14.4810 C 0 0 0 0 0 0 -8.9917 0.5489 13.5293 C 0 0 0 0 0 0 -8.2951 0.7050 12.3149 C 0 0 0 0 0 0 -6.8783 -1.1721 4.8318 H 0 0 0 0 0 0 -8.4656 -0.6409 5.3865 H 0 0 0 0 0 0 -7.6249 0.2823 4.1451 H 0 0 0 0 0 0 -8.2510 0.0034 7.6518 H 0 0 0 0 0 0 -5.1440 2.7230 8.9020 H 0 0 0 0 0 0 -4.1864 2.6687 6.6529 H 0 0 0 0 0 0 -2.3295 -0.5329 0.5309 H 0 0 0 0 0 0 -2.6177 -2.2042 0.9046 H 0 0 0 0 0 0 -0.8114 -3.6359 1.9426 H 0 0 0 0 0 0 1.6667 -3.8984 2.1648 H 0 0 0 0 0 0 3.1283 -1.9035 1.7882 H 0 0 0 0 0 0 -0.1106 0.5200 0.9906 H 0 0 0 0 0 0 -1.3456 1.2123 3.8933 H 0 0 0 0 0 0 0.0276 3.2006 3.3652 H 0 0 0 0 0 0 -3.9776 2.1502 0.6053 H 0 0 0 0 0 0 -3.7688 4.9366 -1.7255 H 0 0 0 0 0 0 -3.6200 3.2016 -1.4749 H 0 0 0 0 0 0 -4.6345 4.1852 -0.3910 H 0 0 0 0 0 0 -0.8160 5.3372 0.6451 H 0 0 0 0 0 0 -5.8000 1.7477 10.9235 H 0 0 0 0 0 0 -6.8128 3.1257 10.4786 H 0 0 0 0 0 0 -7.0540 3.8521 12.8104 H 0 0 0 0 0 0 -8.2846 3.5755 14.9496 H 0 0 0 0 0 0 -9.5241 1.4670 15.4125 H 0 0 0 0 0 0 -9.5262 -0.3684 13.7297 H 0 0 0 0 0 0 -8.2964 -0.0956 11.5888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980027 > 12_R_14_10_26_13 > 19.6462 > 9.02104e-05 > 1 > 12_R_14_10_26_13 $$$$ ZINC03980027 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -7.4030 -0.6310 5.0995 C 0 0 0 0 0 0 -6.7793 0.3902 6.0382 C 0 0 0 0 0 0 -7.2568 0.4415 7.3662 C 0 0 0 0 0 0 -6.7693 1.3838 8.2910 C 0 0 0 0 0 0 -5.7837 2.3049 7.8665 C 0 0 0 0 0 0 -5.2951 2.2615 6.5477 C 0 0 0 0 0 0 -5.7590 1.2940 5.6300 C 0 0 0 0 0 0 -5.1866 1.3475 4.2534 C 0 0 0 0 0 0 -5.2623 2.3811 3.5899 O 0 0 0 0 0 0 -4.5891 0.0728 3.6089 C 0 0 1 0 0 0 -5.4264 -0.5567 3.3161 H 0 0 0 0 0 0 -3.6605 0.2233 2.3669 C 0 0 2 0 0 0 -4.2753 0.1638 1.4676 H 0 0 0 0 0 0 -2.8065 -0.9704 2.4136 N 0 0 0 0 0 0 -2.7492 -1.5465 3.6302 C 0 0 0 0 0 0 -2.1048 -2.5388 3.9689 O 0 0 0 0 0 0 -3.7298 -0.7949 4.5200 C 0 0 0 0 0 0 -3.8483 -0.9449 5.7365 O 0 0 0 0 0 0 -2.0213 -1.3117 1.2160 C 0 0 0 0 0 0 -0.5520 -1.6414 1.4408 C 0 0 0 0 0 0 -0.1240 -2.9617 1.6827 C 0 0 0 0 0 0 1.2458 -3.2022 1.8769 C 0 0 0 0 0 0 2.1333 -2.1146 1.8268 C 0 0 0 0 0 0 1.7346 -0.8505 1.5914 N 0 0 0 0 0 0 0.4219 -0.6239 1.4043 C 0 0 0 0 0 0 -2.8044 1.4996 2.3042 C 0 0 0 0 0 0 -1.6643 1.6755 3.1249 C 0 0 0 0 0 0 -0.8949 2.8488 3.0297 C 0 0 0 0 0 0 -1.2635 3.8567 2.1234 C 0 0 0 0 0 0 -2.3969 3.7116 1.3026 C 0 0 0 0 0 0 -3.1592 2.5212 1.3939 C 0 0 0 0 0 0 -2.6813 4.7603 0.4526 O 0 0 0 0 0 0 -3.9077 4.7219 -0.2621 C 0 0 0 0 0 0 -0.5307 4.9983 2.0258 O 0 0 0 0 0 0 -7.3054 1.3455 9.5595 O 0 0 0 0 0 0 -6.8250 2.2734 10.5245 C 0 0 0 0 0 0 -7.4868 2.0858 11.8781 C 0 0 0 0 0 0 -7.6225 3.1831 12.7549 C 0 0 0 0 0 0 -8.2176 3.0111 14.0204 C 0 0 0 0 0 0 -8.6742 1.7393 14.4174 C 0 0 0 0 0 0 -8.5332 0.6393 13.5494 C 0 0 0 0 0 0 -7.9381 0.8117 12.2842 C 0 0 0 0 0 0 -6.7513 -1.4979 4.9905 H 0 0 0 0 0 0 -8.3565 -0.9867 5.4920 H 0 0 0 0 0 0 -7.6040 -0.2013 4.1181 H 0 0 0 0 0 0 -8.0209 -0.2487 7.6934 H 0 0 0 0 0 0 -5.3846 3.0558 8.5306 H 0 0 0 0 0 0 -4.5451 2.9780 6.2419 H 0 0 0 0 0 0 -2.0799 -0.5032 0.4854 H 0 0 0 0 0 0 -2.4959 -2.1710 0.7407 H 0 0 0 0 0 0 -0.8328 -3.7758 1.7276 H 0 0 0 0 0 0 1.6108 -4.1991 2.0731 H 0 0 0 0 0 0 3.1924 -2.2642 1.9770 H 0 0 0 0 0 0 0.1399 0.4018 1.2167 H 0 0 0 0 0 0 -1.3508 0.9209 3.8309 H 0 0 0 0 0 0 -0.0207 2.9785 3.6516 H 0 0 0 0 0 0 -4.0355 2.3828 0.7804 H 0 0 0 0 0 0 -4.0268 5.6487 -0.8233 H 0 0 0 0 0 0 -3.9253 3.8992 -0.9778 H 0 0 0 0 0 0 -4.7607 4.6333 0.4126 H 0 0 0 0 0 0 -0.9346 5.5566 1.3752 H 0 0 0 0 0 0 -5.7489 2.1534 10.6587 H 0 0 0 0 0 0 -7.0129 3.2916 10.1799 H 0 0 0 0 0 0 -7.2713 4.1607 12.4583 H 0 0 0 0 0 0 -8.3226 3.8547 14.6872 H 0 0 0 0 0 0 -9.1304 1.6069 15.3879 H 0 0 0 0 0 0 -8.8799 -0.3378 13.8532 H 0 0 0 0 0 0 -7.8287 -0.0360 11.6228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980027 > 10_R_17_8_12_11 > 12_S_14_26_10_13 > 18.4312 > 5.54915e-05 > 1 > 10_R_17_8_12_11 > 12_S_14_26_10_13 $$$$ ZINC03980027 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -8.4697 0.0837 4.6646 C 0 0 0 0 0 0 -7.3748 0.5607 5.6085 C 0 0 0 0 0 0 -7.7287 0.8377 6.9472 C 0 0 0 0 0 0 -6.7759 1.2693 7.8883 C 0 0 0 0 0 0 -5.4342 1.4272 7.4712 C 0 0 0 0 0 0 -5.0687 1.1562 6.1398 C 0 0 0 0 0 0 -6.0238 0.7205 5.1907 C 0 0 0 0 0 0 -5.5743 0.4564 3.7863 C 0 0 0 0 0 0 -6.2602 0.7808 2.8149 O 0 0 0 0 0 0 -4.2650 -0.2015 3.5690 C 0 0 0 0 0 0 -3.5439 -2.4845 5.5824 H 0 0 0 0 0 0 -3.4152 0.1395 2.3753 C 0 0 2 0 0 0 -3.9755 -0.0616 1.4602 H 0 0 0 0 0 0 -2.3445 -0.8582 2.5167 N 0 0 0 0 0 0 -2.4847 -1.5995 3.6427 C 0 0 0 0 0 0 -1.7563 -2.5044 4.0416 O 0 0 0 0 0 0 -3.7091 -1.1877 4.2792 C 0 0 0 0 0 0 -4.1795 -1.8111 5.3692 O 0 0 0 0 0 0 -1.2968 -0.9123 1.4816 C 0 0 0 0 0 0 0.0688 -1.4403 1.8983 C 0 0 0 0 0 0 0.3866 -2.8085 1.7975 C 0 0 0 0 0 0 1.6644 -3.2349 2.1950 C 0 0 0 0 0 0 2.5702 -2.2786 2.6838 C 0 0 0 0 0 0 2.2760 -0.9684 2.7823 N 0 0 0 0 0 0 1.0514 -0.5644 2.3986 C 0 0 0 0 0 0 -2.9383 1.5922 2.4042 C 0 0 0 0 0 0 -1.8092 1.9820 3.1608 C 0 0 0 0 0 0 -1.4022 3.3282 3.1807 C 0 0 0 0 0 0 -2.1293 4.2900 2.4584 C 0 0 0 0 0 0 -3.2670 3.9285 1.7124 C 0 0 0 0 0 0 -3.6636 2.5691 1.6873 C 0 0 0 0 0 0 -3.9219 4.9469 1.0512 O 0 0 0 0 0 0 -5.1447 4.6358 0.3987 C 0 0 0 0 0 0 -1.7500 5.5959 2.4748 O 0 0 0 0 0 0 -7.2279 1.5095 9.1674 O 0 0 0 0 0 0 -6.2950 1.9639 10.1403 C 0 0 0 0 0 0 -6.9382 2.1746 11.4996 C 0 0 0 0 0 0 -6.3738 3.0932 12.4100 C 0 0 0 0 0 0 -6.9531 3.2805 13.6807 C 0 0 0 0 0 0 -8.0964 2.5454 14.0491 C 0 0 0 0 0 0 -8.6588 1.6214 13.1473 C 0 0 0 0 0 0 -8.0792 1.4343 11.8770 C 0 0 0 0 0 0 -8.1666 -0.8238 4.1419 H 0 0 0 0 0 0 -9.3914 -0.1404 5.2022 H 0 0 0 0 0 0 -8.6954 0.8523 3.9247 H 0 0 0 0 0 0 -8.7525 0.7185 7.2710 H 0 0 0 0 0 0 -4.6646 1.7581 8.1512 H 0 0 0 0 0 0 -4.0372 1.2988 5.8517 H 0 0 0 0 0 0 -1.1553 0.0762 1.0427 H 0 0 0 0 0 0 -1.6705 -1.5377 0.6703 H 0 0 0 0 0 0 -0.3370 -3.5206 1.4286 H 0 0 0 0 0 0 1.9443 -4.2760 2.1381 H 0 0 0 0 0 0 3.5591 -2.5737 3.0022 H 0 0 0 0 0 0 0.8493 0.4925 2.4929 H 0 0 0 0 0 0 -1.2441 1.2605 3.7331 H 0 0 0 0 0 0 -0.5361 3.6274 3.7533 H 0 0 0 0 0 0 -4.5342 2.2561 1.1307 H 0 0 0 0 0 0 -5.5708 5.5465 -0.0221 H 0 0 0 0 0 0 -4.9905 3.9348 -0.4227 H 0 0 0 0 0 0 -5.8756 4.2213 1.0949 H 0 0 0 0 0 0 -2.3599 6.0896 1.9430 H 0 0 0 0 0 0 -5.4924 1.2347 10.2604 H 0 0 0 0 0 0 -5.8520 2.9058 9.8125 H 0 0 0 0 0 0 -5.4952 3.6584 12.1351 H 0 0 0 0 0 0 -6.5198 3.9877 14.3730 H 0 0 0 0 0 0 -8.5412 2.6890 15.0233 H 0 0 0 0 0 0 -9.5345 1.0548 13.4289 H 0 0 0 0 0 0 -8.5132 0.7219 11.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 1 0 0 0 10 17 2 0 0 0 11 18 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 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 49 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 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 41 42 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 M END > ZINC03980027 > 12_R_14_10_26_13 > 14.3228 > 6.55869e-05 > 1 > 12_R_14_10_26_13 $$$$ ZINC03980030 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.7274 5.1703 -10.3477 C 0 0 0 0 0 0 -6.2586 5.2205 -10.7856 C 0 0 0 0 0 0 -5.3816 4.2121 -10.0355 C 0 0 0 0 0 0 -4.0500 4.3388 -10.5114 O 0 0 0 0 0 0 -3.0810 3.5242 -9.9674 C 0 0 0 0 0 0 -1.7700 3.6782 -10.4582 C 0 0 0 0 0 0 -0.7153 2.8900 -9.9588 C 0 0 0 0 0 0 -0.9520 1.9300 -8.9522 C 0 0 0 0 0 0 -2.2659 1.7666 -8.4642 C 0 0 0 0 0 0 -3.3220 2.5551 -8.9623 C 0 0 0 0 0 0 0.1543 1.1190 -8.4282 C 0 0 0 0 0 0 0.4478 0.7435 -7.0784 C 0 0 0 0 0 0 1.5712 -0.0318 -7.2081 C 0 0 0 0 0 0 1.9154 -0.0858 -8.5433 N 0 0 0 0 0 0 1.0447 0.6352 -9.2802 N 0 0 0 0 0 0 3.0079 -0.7594 -9.1538 C 0 0 0 0 0 0 3.7196 -1.7608 -8.4521 C 0 0 0 0 0 0 4.8047 -2.4242 -9.0587 C 0 0 0 0 0 0 5.1892 -2.0951 -10.3721 C 0 0 0 0 0 0 4.4856 -1.1032 -11.0805 C 0 0 0 0 0 0 3.4004 -0.4398 -10.4750 C 0 0 0 0 0 0 -0.2919 1.1031 -5.8902 C 0 0 0 0 0 0 -0.1788 0.6039 -4.6365 C 0 0 0 0 0 0 0.7433 -0.4304 -4.2977 C 0 0 0 0 0 0 1.4880 -1.2612 -3.9853 N 0 0 0 0 0 0 -1.0343 1.1247 -3.5671 C 0 0 0 0 0 0 -1.9087 1.9760 -3.7274 O 0 0 0 0 0 0 -0.8071 0.5994 -2.3503 N 0 0 0 0 0 0 -1.5526 0.9842 -1.1585 C 0 0 0 0 0 0 -1.0559 0.2120 0.0716 C 0 0 0 0 0 0 -1.8214 0.5922 1.3484 C 0 0 0 0 0 0 -1.3320 -0.1391 2.5000 N 0 0 0 0 0 0 -1.5448 -1.4812 2.7910 C 0 0 0 0 0 0 -0.8978 -1.7351 3.9790 C 0 0 0 0 0 0 -0.2880 -0.5690 4.4331 N 0 0 0 0 0 0 -0.5890 0.3346 3.5107 C 0 0 0 0 0 0 -8.3223 5.8986 -10.8995 H 0 0 0 0 0 0 -8.1589 4.1851 -10.5269 H 0 0 0 0 0 0 -7.8301 5.3942 -9.2855 H 0 0 0 0 0 0 -5.8666 6.2260 -10.6284 H 0 0 0 0 0 0 -6.1920 5.0291 -11.8572 H 0 0 0 0 0 0 -5.7501 3.1998 -10.2095 H 0 0 0 0 0 0 -5.4206 4.4129 -8.9636 H 0 0 0 0 0 0 -1.5728 4.4099 -11.2279 H 0 0 0 0 0 0 0.2837 3.0210 -10.3493 H 0 0 0 0 0 0 -2.4726 1.0247 -7.7073 H 0 0 0 0 0 0 -4.3090 2.3942 -8.5574 H 0 0 0 0 0 0 2.1712 -0.5362 -6.4677 H 0 0 0 0 0 0 3.4408 -2.0424 -7.4484 H 0 0 0 0 0 0 5.3411 -3.1893 -8.5161 H 0 0 0 0 0 0 6.0207 -2.6049 -10.8374 H 0 0 0 0 0 0 4.7756 -0.8495 -12.0898 H 0 0 0 0 0 0 2.8700 0.3197 -11.0314 H 0 0 0 0 0 0 -1.0242 1.8884 -6.0216 H 0 0 0 0 0 0 -0.0852 -0.0982 -2.2343 H 0 0 0 0 0 0 -2.6153 0.7925 -1.3211 H 0 0 0 0 0 0 -1.4458 2.0591 -0.9984 H 0 0 0 0 0 0 -1.1561 -0.8603 -0.1035 H 0 0 0 0 0 0 0.0080 0.4035 0.2213 H 0 0 0 0 0 0 -1.7286 1.6613 1.5459 H 0 0 0 0 0 0 -2.8859 0.3823 1.2363 H 0 0 0 0 0 0 -2.1216 -2.1332 2.1518 H 0 0 0 0 0 0 -0.8256 -2.6575 4.5380 H 0 0 0 0 0 0 -0.2585 1.3617 3.5720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 36 64 1 0 0 0 M END > ZINC03980030 > 30.5994 > 6.2598e-05 > 1 $$$$ ZINC03980030 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -7.6882 5.2056 -10.4911 C 0 0 0 0 0 0 -6.1913 5.3305 -10.7999 C 0 0 0 0 0 0 -5.3464 4.2762 -10.0764 C 0 0 0 0 0 0 -3.9857 4.4781 -10.4275 O 0 0 0 0 0 0 -3.0407 3.6217 -9.9064 C 0 0 0 0 0 0 -1.7071 3.8225 -10.3122 C 0 0 0 0 0 0 -0.6741 2.9958 -9.8303 C 0 0 0 0 0 0 -0.9562 1.9513 -8.9251 C 0 0 0 0 0 0 -2.2918 1.7421 -8.5210 C 0 0 0 0 0 0 -3.3266 2.5680 -9.0034 C 0 0 0 0 0 0 0.1267 1.1003 -8.4189 C 0 0 0 0 0 0 0.3806 0.6498 -7.0842 C 0 0 0 0 0 0 1.5027 -0.1260 -7.2266 C 0 0 0 0 0 0 1.8815 -0.1107 -8.5536 N 0 0 0 0 0 0 1.0352 0.6560 -9.2716 N 0 0 0 0 0 0 2.9854 -0.7577 -9.1727 C 0 0 0 0 0 0 3.6748 -1.8001 -8.5092 C 0 0 0 0 0 0 4.7709 -2.4368 -9.1246 C 0 0 0 0 0 0 5.1889 -2.0398 -10.4086 C 0 0 0 0 0 0 4.5080 -1.0066 -11.0789 C 0 0 0 0 0 0 3.4119 -0.3699 -10.4649 C 0 0 0 0 0 0 -0.3859 0.9618 -5.8995 C 0 0 0 0 0 0 -0.2561 0.4626 -4.6480 C 0 0 0 0 0 0 0.7194 -0.5174 -4.2995 C 0 0 0 0 0 0 1.4904 -1.3034 -3.9384 N 0 0 0 0 0 0 -1.1458 0.9282 -3.5809 C 0 0 0 0 0 0 -2.0584 1.7390 -3.7316 O 0 0 0 0 0 0 -0.9028 0.3982 -2.3680 N 0 0 0 0 0 0 -1.6793 0.7314 -1.1807 C 0 0 0 0 0 0 -1.0725 0.0884 0.0758 C 0 0 0 0 0 0 -1.8696 0.4290 1.3457 C 0 0 0 0 0 0 -1.2801 -0.1784 2.5446 N 0 0 0 0 0 0 -1.4525 -1.4651 2.9914 C 0 0 0 0 0 0 -0.7138 -1.5845 4.1421 C 0 0 0 0 0 0 -0.4664 0.4896 3.3762 C 0 0 0 0 0 0 -8.2586 5.9687 -11.0215 H 0 0 0 0 0 0 -8.0739 4.2322 -10.7955 H 0 0 0 0 0 0 -7.8830 5.3267 -9.4251 H 0 0 0 0 0 0 -5.8441 6.3257 -10.5200 H 0 0 0 0 0 0 -6.0339 5.2422 -11.8756 H 0 0 0 0 0 0 -5.6690 3.2766 -10.3724 H 0 0 0 0 0 0 -5.4765 4.3744 -8.9974 H 0 0 0 0 0 0 -1.4763 4.6186 -11.0050 H 0 0 0 0 0 0 0.3424 3.1615 -10.1577 H 0 0 0 0 0 0 -2.5305 0.9354 -7.8443 H 0 0 0 0 0 0 -4.3327 2.3701 -8.6680 H 0 0 0 0 0 0 2.0806 -0.6759 -6.5014 H 0 0 0 0 0 0 3.3702 -2.1343 -7.5298 H 0 0 0 0 0 0 5.2904 -3.2342 -8.6131 H 0 0 0 0 0 0 6.0286 -2.5292 -10.8816 H 0 0 0 0 0 0 4.8237 -0.7013 -12.0662 H 0 0 0 0 0 0 2.8994 0.4214 -10.9933 H 0 0 0 0 0 0 -1.1606 1.7052 -6.0329 H 0 0 0 0 0 0 -0.1530 -0.2726 -2.2712 H 0 0 0 0 0 0 -2.7082 0.3952 -1.3255 H 0 0 0 0 0 0 -1.7166 1.8175 -1.0684 H 0 0 0 0 0 0 -1.0351 -0.9947 -0.0534 H 0 0 0 0 0 0 -0.0404 0.4239 0.1904 H 0 0 0 0 0 0 -1.9225 1.5098 1.4908 H 0 0 0 0 0 0 -2.8979 0.0729 1.2602 H 0 0 0 0 0 0 -2.0735 -2.1873 2.4727 H 0 0 0 0 0 0 -0.5730 -2.4279 4.8089 H 0 0 0 0 0 0 -0.1515 1.5171 3.2783 H 0 0 0 0 0 0 -0.1207 -0.3648 4.3494 N 0 3 0 0 0 0 0.4915 -0.1411 5.1289 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 47 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 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 51 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 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 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 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 35 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 64 1 0 0 0 35 63 1 0 0 0 35 64 2 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC03980030 > 66.4009 > 4.35552e-05 > 1 $$$$ ZINC03980314 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.4000 -1.5780 5.0688 C 0 0 0 0 0 0 4.7043 -0.6133 4.1309 C 0 0 0 0 0 0 3.6895 0.2378 4.6153 C 0 0 0 0 0 0 3.0402 1.1325 3.7426 C 0 0 0 0 0 0 3.4043 1.1783 2.3814 C 0 0 0 0 0 0 4.4102 0.3226 1.8942 C 0 0 0 0 0 0 5.0614 -0.5705 2.7672 C 0 0 0 0 0 0 2.5930 2.2763 1.2639 S 0 0 0 0 0 0 2.3726 3.8451 2.1457 C 0 0 0 0 0 0 1.6593 4.8637 1.2831 C 0 0 0 0 0 0 2.2993 5.8974 0.6948 C 0 0 0 0 0 0 1.5501 6.8398 -0.1257 C 0 0 0 0 0 0 2.0462 7.8105 -0.6910 O 0 0 0 0 0 0 0.2340 6.5738 -0.2256 N 0 0 0 0 0 0 -0.4188 5.5020 0.3775 C 0 0 0 0 0 0 0.2832 4.6895 1.1125 N 0 0 0 0 0 0 -0.3199 7.2025 -0.7812 H 0 0 0 0 0 0 -1.7904 5.4653 0.0911 N 0 0 0 0 0 0 -2.6160 4.5317 0.4743 C 0 0 0 0 0 0 -3.9730 4.5727 0.1664 N 0 0 0 0 0 0 -4.7828 5.4634 -0.4395 C 0 0 0 0 0 0 -4.3700 6.1970 -1.5727 C 0 0 0 0 0 0 -5.2461 7.1084 -2.1931 C 0 0 0 0 0 0 -6.5571 7.2973 -1.6912 C 0 0 0 0 0 0 -6.9647 6.5557 -0.5653 C 0 0 0 0 0 0 -6.0897 5.6443 0.0558 C 0 0 0 0 0 0 -7.4790 8.1655 -2.2332 O 0 0 0 0 0 0 -7.0930 8.9300 -3.3658 C 0 0 0 0 0 0 -2.2215 3.4013 1.2143 N 0 0 0 0 0 0 -2.9626 2.4196 1.7656 C 0 0 0 0 0 0 -4.1965 2.3718 1.7370 O 0 0 0 0 0 0 -2.1705 1.3870 2.5156 C 0 0 0 0 0 0 -0.8853 0.9892 2.0747 C 0 0 0 0 0 0 -0.1638 0.0062 2.7797 C 0 0 0 0 0 0 -0.7177 -0.5884 3.9287 C 0 0 0 0 0 0 -2.0004 -0.2084 4.3667 C 0 0 0 0 0 0 -2.7256 0.7706 3.6589 C 0 0 0 0 0 0 6.4285 -1.7551 4.7527 H 0 0 0 0 0 0 5.4249 -1.1847 6.0855 H 0 0 0 0 0 0 4.8754 -2.5336 5.0826 H 0 0 0 0 0 0 3.4001 0.2050 5.6558 H 0 0 0 0 0 0 2.2519 1.7628 4.1240 H 0 0 0 0 0 0 4.6827 0.3515 0.8494 H 0 0 0 0 0 0 5.8326 -1.2227 2.3835 H 0 0 0 0 0 0 3.3479 4.2213 2.4574 H 0 0 0 0 0 0 1.7872 3.6827 3.0504 H 0 0 0 0 0 0 3.3640 6.0338 0.8181 H 0 0 0 0 0 0 -4.5169 3.8412 0.6238 H 0 0 0 0 0 0 -3.3767 6.0633 -1.9752 H 0 0 0 0 0 0 -4.8861 7.6484 -3.0547 H 0 0 0 0 0 0 -7.9625 6.6899 -0.1746 H 0 0 0 0 0 0 -6.4336 5.0927 0.9189 H 0 0 0 0 0 0 -7.9241 9.5658 -3.6707 H 0 0 0 0 0 0 -6.2470 9.5800 -3.1385 H 0 0 0 0 0 0 -6.8407 8.2893 -4.2118 H 0 0 0 0 0 0 -1.2318 3.3138 1.4053 H 0 0 0 0 0 0 -0.4409 1.4205 1.1883 H 0 0 0 0 0 0 0.8153 -0.2947 2.4344 H 0 0 0 0 0 0 -0.1619 -1.3426 4.4671 H 0 0 0 0 0 0 -2.4320 -0.6717 5.2423 H 0 0 0 0 0 0 -3.7142 1.0513 3.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 47 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 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 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 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03980314 > -29.1053 > 9.11853e-05 > 1 $$$$ ZINC03980314 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.6280 5.8299 5.6287 C 0 0 0 0 0 0 6.5612 4.9198 5.0561 C 0 0 0 0 0 0 5.9439 3.9511 5.8737 C 0 0 0 0 0 0 4.9537 3.1039 5.3398 C 0 0 0 0 0 0 4.5739 3.2213 3.9890 C 0 0 0 0 0 0 5.1958 4.1850 3.1672 C 0 0 0 0 0 0 6.1866 5.0321 3.7013 C 0 0 0 0 0 0 3.3300 2.1393 3.3564 S 0 0 0 0 0 0 2.5761 2.9626 1.9186 C 0 0 0 0 0 0 1.3113 2.2450 1.4840 C 0 0 0 0 0 0 1.2617 0.8508 1.3330 C 0 0 0 0 0 0 0.0350 0.3276 0.9318 C 0 0 0 0 0 0 -0.1205 -1.0128 0.7747 O 0 0 0 0 0 0 -1.0217 1.1120 0.6878 N 0 0 0 0 0 0 -0.8839 2.4323 0.8500 C 0 0 0 0 0 0 0.2429 3.0163 1.2325 N 0 0 0 0 0 0 0.6578 -1.4839 1.0184 H 0 0 0 0 0 0 -1.9465 3.3329 0.6243 N 0 0 0 0 0 0 -3.1335 3.0494 0.1706 C 0 0 0 0 0 0 -4.1258 4.0109 -0.0214 N 0 0 0 0 0 0 -4.2505 5.3290 0.2344 C 0 0 0 0 0 0 -3.1473 6.2113 0.2185 C 0 0 0 0 0 0 -3.3247 7.5837 0.4793 C 0 0 0 0 0 0 -4.6137 8.1013 0.7555 C 0 0 0 0 0 0 -5.7103 7.2180 0.7615 C 0 0 0 0 0 0 -5.5347 5.8456 0.5023 C 0 0 0 0 0 0 -4.8785 9.4267 1.0208 O 0 0 0 0 0 0 -3.7870 10.3348 1.0437 C 0 0 0 0 0 0 -3.5131 1.7455 -0.1733 N 0 0 0 0 0 0 -4.7084 1.2487 -0.5379 C 0 0 0 0 0 0 -5.7247 1.9337 -0.6977 O 0 0 0 0 0 0 -4.7263 -0.2280 -0.8207 C 0 0 0 0 0 0 -3.8299 -1.1128 -0.1721 C 0 0 0 0 0 0 -3.8699 -2.4942 -0.4445 C 0 0 0 0 0 0 -4.8106 -3.0072 -1.3573 C 0 0 0 0 0 0 -5.7152 -2.1382 -1.9957 C 0 0 0 0 0 0 -5.6746 -0.7561 -1.7254 C 0 0 0 0 0 0 8.6120 5.3743 5.5153 H 0 0 0 0 0 0 7.6342 6.7934 5.1182 H 0 0 0 0 0 0 7.4548 6.0140 6.6895 H 0 0 0 0 0 0 6.2256 3.8523 6.9122 H 0 0 0 0 0 0 4.4819 2.3636 5.9694 H 0 0 0 0 0 0 4.9316 4.2838 2.1263 H 0 0 0 0 0 0 6.6588 5.7668 3.0651 H 0 0 0 0 0 0 3.2794 2.9811 1.0868 H 0 0 0 0 0 0 2.3433 3.9957 2.1808 H 0 0 0 0 0 0 2.1279 0.2407 1.5387 H 0 0 0 0 0 0 -5.0173 3.6066 -0.3028 H 0 0 0 0 0 0 -2.1518 5.8487 0.0068 H 0 0 0 0 0 0 -2.4516 8.2168 0.4603 H 0 0 0 0 0 0 -6.6984 7.6010 0.9695 H 0 0 0 0 0 0 -6.3993 5.1974 0.5181 H 0 0 0 0 0 0 -4.1552 11.3338 1.2770 H 0 0 0 0 0 0 -3.0594 10.0644 1.8102 H 0 0 0 0 0 0 -3.2900 10.3850 0.0740 H 0 0 0 0 0 0 -2.7626 1.0646 -0.0710 H 0 0 0 0 0 0 -3.1026 -0.7502 0.5414 H 0 0 0 0 0 0 -3.1775 -3.1597 0.0509 H 0 0 0 0 0 0 -4.8411 -4.0672 -1.5642 H 0 0 0 0 0 0 -6.4423 -2.5307 -2.6919 H 0 0 0 0 0 0 -6.3762 -0.0965 -2.2173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 47 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 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 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 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03980314 > -109.239 > 8.66321e-05 > 1 $$$$ ZINC03980314 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.3659 6.0704 5.5522 C 0 0 0 0 0 0 6.1680 5.5942 4.7568 C 0 0 0 0 0 0 4.9308 6.2604 4.8738 C 0 0 0 0 0 0 3.8184 5.8193 4.1311 C 0 0 0 0 0 0 3.9358 4.7108 3.2709 C 0 0 0 0 0 0 5.1745 4.0474 3.1469 C 0 0 0 0 0 0 6.2874 4.4889 3.8893 C 0 0 0 0 0 0 2.5182 4.1867 2.3554 S 0 0 0 0 0 0 2.7478 2.4255 1.9433 C 0 0 0 0 0 0 1.5043 1.7554 1.3806 C 0 0 0 0 0 0 1.4560 0.4597 1.0274 C 0 0 0 0 0 0 0.2078 -0.0888 0.4986 C 0 0 0 0 0 0 0.1206 -1.2696 0.1696 O 0 0 0 0 0 0 -0.8819 0.7863 0.3851 N 0 0 0 0 0 0 -0.7979 2.0426 0.7413 C 0 0 0 0 0 0 0.3850 2.5515 1.2430 N 0 0 0 0 0 0 0.4652 3.5187 1.5310 H 0 0 0 0 0 0 -1.8157 3.0041 0.6779 N 0 0 0 0 0 0 -3.0354 2.8115 0.2594 C 0 0 0 0 0 0 -3.9846 3.8292 0.2426 N 0 0 0 0 0 0 -4.0097 5.1127 0.6535 C 0 0 0 0 0 0 -2.8890 5.9609 0.5226 C 0 0 0 0 0 0 -2.9528 7.3021 0.9470 C 0 0 0 0 0 0 -4.1462 7.8208 1.5066 C 0 0 0 0 0 0 -5.2629 6.9709 1.6267 C 0 0 0 0 0 0 -5.2001 5.6298 1.2029 C 0 0 0 0 0 0 -4.2982 9.1170 1.9474 O 0 0 0 0 0 0 -3.1863 9.9937 1.8420 C 0 0 0 0 0 0 -3.4999 1.5752 -0.2181 N 0 0 0 0 0 0 -4.7484 1.1720 -0.5246 C 0 0 0 0 0 0 -5.7470 1.8993 -0.4960 O 0 0 0 0 0 0 -4.8495 -0.2529 -0.9922 C 0 0 0 0 0 0 -3.9710 -1.2501 -0.5023 C 0 0 0 0 0 0 -4.0863 -2.5819 -0.9469 C 0 0 0 0 0 0 -5.0854 -2.9321 -1.8747 C 0 0 0 0 0 0 -5.9736 -1.9510 -2.3544 C 0 0 0 0 0 0 -5.8579 -0.6187 -1.9114 C 0 0 0 0 0 0 8.0384 5.2425 5.7788 H 0 0 0 0 0 0 7.9206 6.8186 4.9854 H 0 0 0 0 0 0 7.0539 6.5168 6.4969 H 0 0 0 0 0 0 4.8284 7.1118 5.5311 H 0 0 0 0 0 0 2.8721 6.3319 4.2235 H 0 0 0 0 0 0 5.2899 3.2061 2.4822 H 0 0 0 0 0 0 7.2334 3.9771 3.7867 H 0 0 0 0 0 0 3.0544 1.8924 2.8444 H 0 0 0 0 0 0 3.5559 2.3314 1.2171 H 0 0 0 0 0 0 2.3221 -0.1781 1.1299 H 0 0 0 0 0 0 -4.9200 3.5046 0.0016 H 0 0 0 0 0 0 -1.9711 5.5863 0.0938 H 0 0 0 0 0 0 -2.0700 7.9106 0.8298 H 0 0 0 0 0 0 -6.1789 7.3549 2.0506 H 0 0 0 0 0 0 -6.0740 5.0038 1.3114 H 0 0 0 0 0 0 -3.4623 10.9731 2.2324 H 0 0 0 0 0 0 -2.3380 9.6334 2.4255 H 0 0 0 0 0 0 -2.8811 10.1270 0.8032 H 0 0 0 0 0 0 -2.7973 0.8537 -0.3096 H 0 0 0 0 0 0 -3.2047 -1.0113 0.2218 H 0 0 0 0 0 0 -3.4091 -3.3361 -0.5721 H 0 0 0 0 0 0 -5.1743 -3.9541 -2.2138 H 0 0 0 0 0 0 -6.7458 -2.2196 -3.0608 H 0 0 0 0 0 0 -6.5466 0.1287 -2.2809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 47 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 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 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 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03980314 > -17.15 > 0.000122827 > 1 $$$$ ZINC03980322 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.9482 1.6662 0.9678 C 0 0 0 0 0 0 -1.1831 1.9374 -0.3448 C 0 0 2 0 0 0 -1.7103 1.4961 -1.1901 H 0 0 0 0 0 0 0.1984 1.2495 -0.3454 C 0 0 0 0 0 0 0.9727 1.5309 -1.2867 O 0 0 0 0 0 0 -1.0262 3.3491 -0.5226 O 0 0 0 0 0 0 -2.0476 4.0948 -1.0697 C 0 0 0 0 0 0 -1.7772 5.4571 -1.2921 C 0 0 0 0 0 0 -2.7540 6.3075 -1.8429 C 0 0 0 0 0 0 -4.0326 5.8170 -2.1872 C 0 0 0 0 0 0 -4.3055 4.4462 -1.9629 C 0 0 0 0 0 0 -3.3270 3.5957 -1.4129 C 0 0 0 0 0 0 -5.5249 3.9335 -2.2625 F 0 0 0 0 0 0 -5.0438 6.7272 -2.7606 C 0 0 0 0 0 0 -5.2750 7.9985 -2.1883 C 0 0 0 0 0 0 -6.2403 8.8720 -2.7259 C 0 0 0 0 0 0 -6.9938 8.4868 -3.8525 C 0 0 0 0 0 0 -6.7642 7.2257 -4.4395 C 0 0 0 0 0 0 -5.7980 6.3574 -3.8964 C 0 0 0 0 0 0 -8.0544 9.4105 -4.4197 C 0 0 0 0 0 0 -9.3503 8.7537 -4.4506 N 0 0 0 0 0 0 -10.4801 9.3494 -4.8472 C 0 0 0 0 0 0 -10.5137 10.5121 -5.2422 O 0 0 0 0 0 0 -11.7159 8.4998 -4.7952 C 0 0 0 0 0 0 -11.9895 7.7003 -3.6664 C 0 0 0 0 0 0 -13.1665 6.9325 -3.6338 C 0 0 0 0 0 0 -14.0379 6.9986 -4.7321 C 0 0 0 0 0 0 -13.7992 7.7626 -5.8124 N 0 0 0 0 0 0 -12.6699 8.5097 -5.8402 C 0 0 0 0 0 0 -12.4718 9.2480 -6.9832 O 0 0 0 0 0 0 -13.4431 10.1456 -7.3468 C 0 0 0 0 0 0 -14.3979 9.7896 -8.3341 C 0 0 0 0 0 0 -15.3991 10.7037 -8.7346 C 0 0 0 0 0 0 -15.4079 11.9695 -8.1275 C 0 0 0 0 0 0 -14.4763 12.3224 -7.1726 C 0 0 0 0 0 0 -13.4724 11.4327 -6.7581 C 0 0 0 0 0 0 -14.7107 13.5935 -6.7577 O 0 0 0 0 0 0 -15.8274 14.0351 -7.4854 C 0 0 0 0 0 0 -16.2562 13.0070 -8.3411 O 0 0 0 0 0 0 -1.3777 2.0341 1.8207 H 0 0 0 0 0 0 -2.9233 2.1472 0.9826 H 0 0 0 0 0 0 -2.0981 0.5960 1.1117 H 0 0 0 0 0 0 -0.7999 5.8433 -1.0398 H 0 0 0 0 0 0 -2.5095 7.3454 -2.0109 H 0 0 0 0 0 0 -3.5886 2.5614 -1.2587 H 0 0 0 0 0 0 -4.7130 8.3038 -1.3173 H 0 0 0 0 0 0 -6.4023 9.8339 -2.2613 H 0 0 0 0 0 0 -7.3251 6.9176 -5.3102 H 0 0 0 0 0 0 -5.6325 5.3939 -4.3577 H 0 0 0 0 0 0 -8.1201 10.3254 -3.8277 H 0 0 0 0 0 0 -7.7684 9.7060 -5.4307 H 0 0 0 0 0 0 -9.3735 7.7890 -4.1614 H 0 0 0 0 0 0 -11.3089 7.6747 -2.8275 H 0 0 0 0 0 0 -13.4010 6.3083 -2.7841 H 0 0 0 0 0 0 -14.9513 6.4224 -4.7433 H 0 0 0 0 0 0 -14.3621 8.8037 -8.7736 H 0 0 0 0 0 0 -16.1335 10.4394 -9.4802 H 0 0 0 0 0 0 -12.7445 11.7234 -6.0149 H 0 0 0 0 0 0 -15.5554 14.9117 -8.0743 H 0 0 0 0 0 0 -16.6312 14.2971 -6.7966 H 0 0 0 0 0 0 0.4535 0.4279 0.5654 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 61 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 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 45 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 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 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 21 52 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 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 30 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 39 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03980322 > 2_R_6_4_1_3 > 10.199 > 8.75111e-05 > 1 > 2_R_6_4_1_3 $$$$ ZINC03980385 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 3.1745 13.0309 0.7006 C 0 0 0 0 0 0 3.4468 12.2113 1.8132 C 0 0 0 0 0 0 3.7236 10.8426 1.6296 C 0 0 0 0 0 0 3.7299 10.2902 0.3316 C 0 0 0 0 0 0 3.4550 11.1125 -0.7808 C 0 0 0 0 0 0 3.1783 12.4811 -0.5961 C 0 0 0 0 0 0 4.0209 8.8165 0.1347 C 0 0 0 0 0 0 2.7338 7.9748 0.1642 C 0 0 0 0 0 0 2.9972 6.5429 0.0168 N 0 0 0 0 0 0 2.7995 5.6223 1.1370 C 0 0 1 0 0 0 1.7575 5.6602 1.4606 H 0 0 0 0 0 0 3.0600 4.3132 0.4419 C 0 0 0 0 0 0 3.5988 2.7159 -1.4050 H 0 0 0 0 0 0 3.3718 4.5004 -0.8493 C 0 0 0 0 0 0 3.6177 3.5761 -1.7974 O 0 0 0 0 0 0 3.3473 5.9213 -1.1277 C 0 0 0 0 0 0 3.5778 6.4793 -2.1978 O 0 0 0 0 0 0 2.8649 3.0341 1.1604 C 0 0 0 0 0 0 1.9474 2.9128 1.9709 O 0 0 0 0 0 0 3.7674 1.8892 0.8460 C 0 0 0 0 0 0 5.1076 2.0831 0.4339 C 0 0 0 0 0 0 5.9302 0.9784 0.1406 C 0 0 0 0 0 0 5.4312 -0.3313 0.2622 C 0 0 0 0 0 0 4.0855 -0.5352 0.6625 C 0 0 0 0 0 0 3.2710 0.5719 0.9656 C 0 0 0 0 0 0 3.5546 -1.7999 0.7694 O 0 0 0 0 0 0 4.3154 -2.8152 0.1240 C 0 0 0 0 0 0 5.8021 -2.6444 0.4730 C 0 0 0 0 0 0 6.2638 -1.3902 -0.0171 O 0 0 0 0 0 0 3.7437 5.8715 2.3097 C 0 0 0 0 0 0 5.1304 6.0438 2.1056 C 0 0 0 0 0 0 5.9902 6.2688 3.1977 C 0 0 0 0 0 0 5.4762 6.3169 4.5170 C 0 0 0 0 0 0 4.0937 6.1321 4.7127 C 0 0 0 0 0 0 3.2322 5.9095 3.6220 C 0 0 0 0 0 0 6.2398 6.5333 5.6427 O 0 0 0 0 0 0 7.6400 6.7274 5.4844 C 0 0 0 0 0 0 8.3413 6.9713 6.8091 C 0 0 0 0 0 0 7.6412 7.5266 7.9019 C 0 0 0 0 0 0 8.3043 7.7672 9.1214 C 0 0 0 0 0 0 9.6722 7.4594 9.2524 C 0 0 0 0 0 0 10.3772 6.9131 8.1626 C 0 0 0 0 0 0 9.7138 6.6724 6.9431 C 0 0 0 0 0 0 2.9623 14.0808 0.8417 H 0 0 0 0 0 0 3.4432 12.6324 2.8081 H 0 0 0 0 0 0 3.9296 10.2190 2.4881 H 0 0 0 0 0 0 3.4543 10.6958 -1.7782 H 0 0 0 0 0 0 2.9686 13.1089 -1.4499 H 0 0 0 0 0 0 4.7097 8.4921 0.9142 H 0 0 0 0 0 0 4.5448 8.6827 -0.8130 H 0 0 0 0 0 0 2.0629 8.2967 -0.6341 H 0 0 0 0 0 0 2.2029 8.1498 1.1008 H 0 0 0 0 0 0 5.5262 3.0767 0.3539 H 0 0 0 0 0 0 6.9549 1.1316 -0.1659 H 0 0 0 0 0 0 2.2518 0.4017 1.2845 H 0 0 0 0 0 0 4.1619 -2.7639 -0.9549 H 0 0 0 0 0 0 3.9565 -3.7897 0.4556 H 0 0 0 0 0 0 6.3933 -3.4402 0.0198 H 0 0 0 0 0 0 5.9565 -2.7007 1.5516 H 0 0 0 0 0 0 5.5460 6.0128 1.1088 H 0 0 0 0 0 0 7.0417 6.4024 2.9957 H 0 0 0 0 0 0 3.6916 6.1602 5.7150 H 0 0 0 0 0 0 2.1766 5.7643 3.8031 H 0 0 0 0 0 0 8.0816 5.8481 5.0124 H 0 0 0 0 0 0 7.8297 7.5889 4.8425 H 0 0 0 0 0 0 6.5921 7.7676 7.8068 H 0 0 0 0 0 0 7.7622 8.1887 9.9556 H 0 0 0 0 0 0 10.1805 7.6441 10.1879 H 0 0 0 0 0 0 11.4274 6.6794 8.2618 H 0 0 0 0 0 0 10.2618 6.2560 6.1105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 18 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 18 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 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 56 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 68 1 0 0 0 42 43 1 0 0 0 42 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC03980385 > 10_R_9_12_30_11 > 52.1602 > 5.58156e-05 > 1 > 10_R_9_12_30_11 $$$$ ZINC03980385 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 4.1328 12.7645 -0.0664 C 0 0 0 0 0 0 4.4695 11.9083 0.9999 C 0 0 0 0 0 0 4.3562 10.5128 0.8462 C 0 0 0 0 0 0 3.9062 9.9700 -0.3757 C 0 0 0 0 0 0 3.5677 10.8297 -1.4414 C 0 0 0 0 0 0 3.6817 12.2250 -1.2866 C 0 0 0 0 0 0 3.7767 8.4691 -0.5376 C 0 0 0 0 0 0 2.4057 7.9669 -0.0455 C 0 0 0 0 0 0 2.2341 6.5125 -0.1508 N 0 0 0 0 0 0 1.8665 5.7292 1.0354 C 0 0 1 0 0 0 0.9752 6.2032 1.4508 H 0 0 0 0 0 0 1.4404 4.3284 0.5053 C 0 0 1 0 0 0 0.3646 4.2269 0.6466 H 0 0 0 0 0 0 1.6516 4.4373 -0.9901 C 0 0 0 0 0 0 1.4246 3.5442 -1.8089 O 0 0 0 0 0 0 2.1454 5.8424 -1.3109 C 0 0 0 0 0 0 2.3645 6.2823 -2.4392 O 0 0 0 0 0 0 2.0783 3.0537 1.1065 C 0 0 0 0 0 0 1.3341 2.2968 1.7295 O 0 0 0 0 0 0 3.5544 2.8161 1.0661 C 0 0 0 0 0 0 4.3189 2.8266 -0.1254 C 0 0 0 0 0 0 5.7053 2.5798 -0.0854 C 0 0 0 0 0 0 6.3468 2.3049 1.1360 C 0 0 0 0 0 0 5.5820 2.2399 2.3280 C 0 0 0 0 0 0 4.1975 2.4878 2.2816 C 0 0 0 0 0 0 6.1674 1.9508 3.5390 O 0 0 0 0 0 0 7.4558 1.3551 3.4405 C 0 0 0 0 0 0 8.3110 2.1325 2.4269 C 0 0 0 0 0 0 7.7047 2.0824 1.1400 O 0 0 0 0 0 0 2.9186 5.7340 2.1457 C 0 0 0 0 0 0 4.2972 5.8514 1.8603 C 0 0 0 0 0 0 5.2496 5.7817 2.8933 C 0 0 0 0 0 0 4.8398 5.5765 4.2329 C 0 0 0 0 0 0 3.4633 5.4965 4.5167 C 0 0 0 0 0 0 2.5085 5.5727 3.4854 C 0 0 0 0 0 0 5.7065 5.4248 5.2914 O 0 0 0 0 0 0 7.0759 5.1860 4.9964 C 0 0 0 0 0 0 7.8179 4.6430 6.2002 C 0 0 0 0 0 0 8.9807 5.2816 6.6800 C 0 0 0 0 0 0 9.6731 4.7495 7.7859 C 0 0 0 0 0 0 9.2076 3.5764 8.4116 C 0 0 0 0 0 0 8.0492 2.9346 7.9317 C 0 0 0 0 0 0 7.3569 3.4670 6.8267 C 0 0 0 0 0 0 4.2202 13.8349 0.0516 H 0 0 0 0 0 0 4.8148 12.3220 1.9363 H 0 0 0 0 0 0 4.6142 9.8623 1.6699 H 0 0 0 0 0 0 3.2193 10.4229 -2.3803 H 0 0 0 0 0 0 3.4229 12.8814 -2.1048 H 0 0 0 0 0 0 4.5885 7.9973 0.0131 H 0 0 0 0 0 0 3.9319 8.2152 -1.5870 H 0 0 0 0 0 0 1.6147 8.4539 -0.6187 H 0 0 0 0 0 0 2.2617 8.2766 0.9907 H 0 0 0 0 0 0 3.8678 2.9941 -1.0907 H 0 0 0 0 0 0 6.2830 2.5950 -0.9982 H 0 0 0 0 0 0 3.6278 2.4428 3.1993 H 0 0 0 0 0 0 7.3572 0.3101 3.1433 H 0 0 0 0 0 0 7.9264 1.3690 4.4238 H 0 0 0 0 0 0 9.3082 1.6970 2.3625 H 0 0 0 0 0 0 8.4358 3.1709 2.7336 H 0 0 0 0 0 0 4.6482 5.9448 0.8441 H 0 0 0 0 0 0 6.2928 5.8561 2.6271 H 0 0 0 0 0 0 3.1413 5.3463 5.5371 H 0 0 0 0 0 0 1.4607 5.4776 3.7323 H 0 0 0 0 0 0 7.1720 4.4432 4.2048 H 0 0 0 0 0 0 7.5437 6.1081 4.6488 H 0 0 0 0 0 0 9.3435 6.1813 6.2047 H 0 0 0 0 0 0 10.5611 5.2419 8.1550 H 0 0 0 0 0 0 9.7378 3.1696 9.2608 H 0 0 0 0 0 0 7.6897 2.0356 8.4112 H 0 0 0 0 0 0 6.4676 2.9764 6.4556 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 18 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 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 56 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 68 1 0 0 0 42 43 1 0 0 0 42 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC03980385 > 10_S_9_30_12_11 > 12_R_14_18_10_13 > 47.4938 > 6.72798e-05 > 1 > 10_S_9_30_12_11 > 12_R_14_18_10_13 $$$$ ZINC03980385 3D Structure written by MMmdl. 70 75 0 0 1 0 999 V2000 1.2069 11.4514 3.0013 C 0 0 0 0 0 0 1.9839 10.4251 3.5729 C 0 0 0 0 0 0 2.6801 9.5236 2.7445 C 0 0 0 0 0 0 2.6017 9.6476 1.3415 C 0 0 0 0 0 0 1.8217 10.6750 0.7713 C 0 0 0 0 0 0 1.1257 11.5758 1.6007 C 0 0 0 0 0 0 3.3452 8.6729 0.4518 C 0 0 0 0 0 0 2.4700 7.4640 0.0797 C 0 0 0 0 0 0 3.2009 6.4728 -0.7120 N 0 0 0 0 0 0 3.6161 5.2020 -0.1124 C 0 0 1 0 0 0 2.7183 4.6795 0.2195 H 0 0 0 0 0 0 4.2310 4.4270 -1.2673 C 0 0 0 0 0 0 5.1979 3.2013 -3.0735 H 0 0 0 0 0 0 4.1856 5.3003 -2.4375 C 0 0 0 0 0 0 4.6123 5.0437 -3.5672 O 0 0 0 0 0 0 3.5086 6.6021 -2.0133 C 0 0 0 0 0 0 3.2780 7.5702 -2.7389 O 0 0 0 0 0 0 4.7395 3.1710 -1.2575 C 0 0 0 0 0 0 5.2454 2.5804 -2.3539 O 0 0 0 0 0 0 4.7236 2.2919 -0.0798 C 0 0 0 0 0 0 5.9337 1.7653 0.4178 C 0 0 0 0 0 0 5.9402 0.9599 1.5729 C 0 0 0 0 0 0 4.7363 0.6698 2.2410 C 0 0 0 0 0 0 3.5103 1.1622 1.7231 C 0 0 0 0 0 0 3.5131 1.9705 0.5712 C 0 0 0 0 0 0 2.3094 0.8790 2.3328 O 0 0 0 0 0 0 2.3621 -0.2022 3.2573 C 0 0 0 0 0 0 3.5894 -0.0401 4.1681 C 0 0 0 0 0 0 4.7744 -0.0976 3.3824 O 0 0 0 0 0 0 4.5723 5.3968 1.0609 C 0 0 0 0 0 0 5.8159 6.0424 0.8868 C 0 0 0 0 0 0 6.6879 6.2166 1.9787 C 0 0 0 0 0 0 6.3307 5.7427 3.2652 C 0 0 0 0 0 0 5.0904 5.0966 3.4292 C 0 0 0 0 0 0 4.2157 4.9247 2.3405 C 0 0 0 0 0 0 7.1190 5.8671 4.3876 O 0 0 0 0 0 0 8.3750 6.5227 4.2637 C 0 0 0 0 0 0 9.1298 6.5666 5.5802 C 0 0 0 0 0 0 10.0393 7.6143 5.8372 C 0 0 0 0 0 0 10.7574 7.6496 7.0489 C 0 0 0 0 0 0 10.5738 6.6335 8.0067 C 0 0 0 0 0 0 9.6736 5.5811 7.7513 C 0 0 0 0 0 0 8.9557 5.5462 6.5397 C 0 0 0 0 0 0 0.6733 12.1431 3.6370 H 0 0 0 0 0 0 2.0466 10.3292 4.6471 H 0 0 0 0 0 0 3.2737 8.7374 3.1899 H 0 0 0 0 0 0 1.7542 10.7749 -0.3029 H 0 0 0 0 0 0 0.5296 12.3627 1.1618 H 0 0 0 0 0 0 4.2475 8.3491 0.9706 H 0 0 0 0 0 0 3.6789 9.1950 -0.4464 H 0 0 0 0 0 0 1.5939 7.7986 -0.4788 H 0 0 0 0 0 0 2.0916 6.9934 0.9883 H 0 0 0 0 0 0 6.8648 1.9945 -0.0799 H 0 0 0 0 0 0 6.8728 0.5747 1.9574 H 0 0 0 0 0 0 2.5738 2.3373 0.1875 H 0 0 0 0 0 0 2.4020 -1.1497 2.7179 H 0 0 0 0 0 0 1.4470 -0.2056 3.8495 H 0 0 0 0 0 0 3.6196 -0.8368 4.9114 H 0 0 0 0 0 0 3.5492 0.9065 4.7091 H 0 0 0 0 0 0 6.1122 6.4120 -0.0839 H 0 0 0 0 0 0 7.6276 6.7166 1.8015 H 0 0 0 0 0 0 4.8099 4.7268 4.4046 H 0 0 0 0 0 0 3.2735 4.4195 2.4977 H 0 0 0 0 0 0 9.0009 6.0020 3.5374 H 0 0 0 0 0 0 8.2230 7.5442 3.9108 H 0 0 0 0 0 0 10.1876 8.3956 5.1060 H 0 0 0 0 0 0 11.4500 8.4557 7.2433 H 0 0 0 0 0 0 11.1243 6.6602 8.9360 H 0 0 0 0 0 0 9.5333 4.7993 8.4837 H 0 0 0 0 0 0 8.2682 4.7349 6.3470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 18 2 0 0 0 13 19 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 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 55 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 56 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 42 2 0 0 0 41 68 1 0 0 0 42 43 1 0 0 0 42 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC03980385 > 10_R_9_12_30_11 > 58.0134 > 4.39992e-05 > 1 > 10_R_9_12_30_11 $$$$ ZINC03980392 3D Structure written by MMmdl. 73 78 0 0 1 0 999 V2000 -7.5554 2.3667 -3.2434 C 0 0 0 0 0 0 -6.0944 2.8142 -3.1233 C 0 0 0 0 0 0 -5.6498 2.9778 -1.6629 C 0 0 0 0 0 0 -4.1877 3.4263 -1.5408 C 0 0 0 0 0 0 -3.7502 3.5902 -0.0789 C 0 0 0 0 0 0 -2.3536 4.0415 0.0218 N 0 0 0 0 0 0 -1.3339 3.0878 0.1107 C 0 0 0 0 0 0 -1.3466 1.6948 0.1120 C 0 0 0 0 0 0 -0.1000 1.0429 0.2344 C 0 0 0 0 0 0 1.1025 1.7743 0.3471 C 0 0 0 0 0 0 1.1072 3.1878 0.3366 C 0 0 0 0 0 0 -0.1300 3.8173 0.2134 C 0 0 0 0 0 0 -1.8308 5.3027 0.0493 C 0 0 0 0 0 0 -2.5745 6.6070 -0.0444 C 0 0 2 0 0 0 -3.6415 6.3935 -0.0518 H 0 0 0 0 0 0 -2.2660 7.3426 -1.3596 C 0 0 0 0 0 0 -2.2741 7.4081 1.1427 N 0 0 0 0 0 0 -3.1671 7.7036 2.1841 C 0 0 0 0 0 0 -2.5689 8.4441 3.1795 C 0 0 0 0 0 0 -1.2384 8.6302 2.7157 C 0 0 0 0 0 0 -1.0413 7.9760 1.4751 C 0 0 0 0 0 0 0.1416 7.9265 0.7896 N 0 0 0 0 0 0 1.1451 8.6261 1.3812 C 0 0 0 0 0 0 2.4063 8.6834 0.7508 C 0 0 0 0 0 0 3.4776 9.3901 1.3269 C 0 0 0 0 0 0 3.2977 10.0527 2.5524 C 0 0 0 0 0 0 2.0467 10.0082 3.1931 C 0 0 0 0 0 0 0.9610 9.3076 2.6292 C 0 0 0 0 0 0 -0.2261 9.2959 3.2861 N 0 0 0 0 0 0 -3.2014 9.0767 4.7044 S 0 0 0 0 0 0 -4.6127 8.6625 4.8026 O 0 0 0 0 0 0 -2.2559 8.7165 5.7735 O 0 0 0 0 0 0 -3.1604 10.8499 4.4640 C 0 0 0 0 0 0 -2.0329 11.5875 4.8743 C 0 0 0 0 0 0 -1.9897 12.9780 4.6514 C 0 0 0 0 0 0 -3.0714 13.6264 4.0178 C 0 0 0 0 0 0 -4.1987 12.8814 3.6098 C 0 0 0 0 0 0 -4.2433 11.4903 3.8302 C 0 0 0 0 0 0 -3.0292 15.1237 3.7906 C 0 0 0 0 0 0 -4.4979 7.2777 2.1990 N 0 0 0 0 0 0 -8.2319 3.0912 -2.7886 H 0 0 0 0 0 0 -7.8447 2.2583 -4.2894 H 0 0 0 0 0 0 -7.7182 1.4049 -2.7558 H 0 0 0 0 0 0 -5.9652 3.7565 -3.6576 H 0 0 0 0 0 0 -5.4559 2.0858 -3.6252 H 0 0 0 0 0 0 -5.7879 2.0328 -1.1352 H 0 0 0 0 0 0 -6.2977 3.7028 -1.1675 H 0 0 0 0 0 0 -4.0560 4.3687 -2.0740 H 0 0 0 0 0 0 -3.5455 2.6984 -2.0389 H 0 0 0 0 0 0 -3.8727 2.6593 0.4763 H 0 0 0 0 0 0 -4.3828 4.3170 0.4319 H 0 0 0 0 0 0 -2.2636 1.1286 0.0248 H 0 0 0 0 0 0 -0.0681 -0.0412 0.2440 H 0 0 0 0 0 0 2.0391 1.2359 0.4428 H 0 0 0 0 0 0 2.0335 3.7392 0.4228 H 0 0 0 0 0 0 -2.5721 6.7421 -2.2170 H 0 0 0 0 0 0 -2.8090 8.2868 -1.4126 H 0 0 0 0 0 0 -1.2061 7.5634 -1.4793 H 0 0 0 0 0 0 2.5576 8.1876 -0.1963 H 0 0 0 0 0 0 4.4360 9.4291 0.8280 H 0 0 0 0 0 0 4.1155 10.5994 3.0014 H 0 0 0 0 0 0 1.9149 10.5221 4.1349 H 0 0 0 0 0 0 -1.2096 11.0819 5.3591 H 0 0 0 0 0 0 -1.1269 13.5434 4.9742 H 0 0 0 0 0 0 -5.0350 13.3744 3.1342 H 0 0 0 0 0 0 -5.1059 10.9144 3.5274 H 0 0 0 0 0 0 -3.4482 15.6463 4.6511 H 0 0 0 0 0 0 -2.0049 15.4687 3.6462 H 0 0 0 0 0 0 -3.6047 15.4025 2.9073 H 0 0 0 0 0 0 -5.0360 6.7675 1.5136 H 0 0 0 0 0 0 -5.0524 7.5158 3.0256 H 0 0 0 0 0 0 -0.4805 5.1651 0.1645 N 0 3 0 0 0 0 0.1209 5.9839 0.2426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 5 51 1 0 0 0 6 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 52 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 11 2 0 0 0 10 54 1 0 0 0 11 12 1 0 0 0 11 55 1 0 0 0 12 72 1 0 0 0 13 14 1 0 0 0 13 72 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 16 58 1 0 0 0 17 21 1 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 30 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 40 70 1 0 0 0 40 71 1 0 0 0 72 73 1 0 0 0 M CHG 1 72 1 M END > ZINC03980392 > 14_S_17_13_16_15 > 123.253 > 4.33387e-05 > 1 > 14_S_17_13_16_15 $$$$ ZINC03980730 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 4.3318 1.8852 7.3522 C 0 0 0 0 0 0 3.1868 2.6974 7.1471 O 0 0 0 0 0 0 2.1564 2.1928 6.3807 C 0 0 0 0 0 0 2.2252 0.9624 5.6839 C 0 0 0 0 0 0 1.1283 0.4967 4.9268 C 0 0 0 0 0 0 -0.0507 1.2754 4.8661 C 0 0 0 0 0 0 -0.1369 2.5118 5.5496 C 0 0 0 0 0 0 0.9734 2.9617 6.2968 C 0 0 0 0 0 0 0.8825 4.1535 6.9684 O 0 0 0 0 0 0 1.4881 5.2322 6.2772 C 0 0 0 0 0 0 -1.2503 3.3267 5.5244 O 0 0 0 0 0 0 -2.4214 2.8561 4.8756 C 0 0 0 0 0 0 1.2439 -0.8075 4.2178 C 0 0 0 0 0 0 2.2975 -1.4398 4.1232 O 0 0 0 0 0 0 0.0660 -1.2403 3.7059 O 0 0 0 0 0 0 0.0121 -2.4770 3.1093 C 0 0 0 0 0 0 0.2297 -2.5781 1.7181 C 0 0 0 0 0 0 0.1762 -3.8303 1.0770 C 0 0 0 0 0 0 -0.1088 -4.9898 1.8217 C 0 0 0 0 0 0 -0.3495 -4.8945 3.2058 C 0 0 0 0 0 0 -0.2993 -3.6427 3.8557 C 0 0 0 0 0 0 -0.5791 -3.5843 5.3009 C 0 0 0 0 0 0 0.3010 -3.7471 6.2271 N 0 0 0 0 0 0 1.6044 -3.9466 5.8875 N 0 0 0 0 0 0 2.5948 -4.2288 6.7489 C 0 0 0 0 0 0 2.4145 -4.2852 7.9676 O 0 0 0 0 0 0 3.9969 -4.5003 6.1134 C 0 0 0 0 0 0 4.7499 -5.6782 6.7747 C 0 0 0 0 0 0 6.1600 -5.7554 6.6564 C 0 0 0 0 0 0 6.8795 -6.8367 7.2004 C 0 0 0 0 0 0 6.1979 -7.8750 7.8591 C 0 0 0 0 0 0 4.7962 -7.8334 7.9625 C 0 0 0 0 0 0 4.0781 -6.7518 7.4163 C 0 0 0 0 0 0 4.7984 -3.1867 6.2273 C 0 0 0 0 0 0 5.2165 -2.7180 7.4968 C 0 0 0 0 0 0 5.9806 -1.5416 7.6178 C 0 0 0 0 0 0 6.3373 -0.8135 6.4682 C 0 0 0 0 0 0 5.9188 -1.2575 5.2006 C 0 0 0 0 0 0 5.1580 -2.4367 5.0808 C 0 0 0 0 0 0 3.7973 -4.8765 4.7560 O 0 0 0 0 0 0 5.0167 2.3918 8.0317 H 0 0 0 0 0 0 4.0689 0.9271 7.8032 H 0 0 0 0 0 0 4.8637 1.7128 6.4160 H 0 0 0 0 0 0 3.1155 0.3512 5.7259 H 0 0 0 0 0 0 -0.8865 0.9196 4.2851 H 0 0 0 0 0 0 1.3480 6.1523 6.8440 H 0 0 0 0 0 0 2.5602 5.0773 6.1501 H 0 0 0 0 0 0 1.0362 5.3712 5.2940 H 0 0 0 0 0 0 -3.2178 3.5901 4.9973 H 0 0 0 0 0 0 -2.2575 2.7229 3.8056 H 0 0 0 0 0 0 -2.7692 1.9178 5.3101 H 0 0 0 0 0 0 0.4526 -1.6918 1.1416 H 0 0 0 0 0 0 0.3560 -3.9007 0.0135 H 0 0 0 0 0 0 -0.1489 -5.9518 1.3300 H 0 0 0 0 0 0 -0.5776 -5.7881 3.7700 H 0 0 0 0 0 0 -1.6099 -3.3923 5.5999 H 0 0 0 0 0 0 1.8633 -3.8749 4.9104 H 0 0 0 0 0 0 6.7033 -4.9768 6.1395 H 0 0 0 0 0 0 7.9555 -6.8689 7.1081 H 0 0 0 0 0 0 6.7487 -8.7042 8.2793 H 0 0 0 0 0 0 4.2687 -8.6327 8.4629 H 0 0 0 0 0 0 3.0020 -6.7619 7.5121 H 0 0 0 0 0 0 4.9541 -3.2742 8.3868 H 0 0 0 0 0 0 6.2957 -1.2028 8.5943 H 0 0 0 0 0 0 6.9284 0.0862 6.5589 H 0 0 0 0 0 0 6.1844 -0.6978 4.3156 H 0 0 0 0 0 0 4.8512 -2.7581 4.0960 H 0 0 0 0 0 0 3.5293 -5.7822 4.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 40 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 67 1 0 0 0 40 68 1 0 0 0 M END > ZINC03980730 > 75.1494 > 7.88492e-05 > 1 $$$$ ZINC03981423 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.2453 7.3289 0.2892 C 0 0 0 0 0 0 -3.3698 6.3119 0.7472 O 0 0 0 0 0 0 -2.0816 6.6470 1.1183 C 0 0 0 0 0 0 -1.6498 7.9929 1.2347 C 0 0 0 0 0 0 -0.3249 8.2946 1.5952 C 0 0 0 0 0 0 0.5868 7.2578 1.8509 C 0 0 0 0 0 0 0.1809 5.9118 1.7447 C 0 0 0 0 0 0 -1.1547 5.5994 1.3756 C 0 0 0 0 0 0 -1.5850 4.1628 1.2333 C 0 0 0 0 0 0 -2.5405 3.7104 1.8691 O 0 0 0 0 0 0 -0.8776 3.4552 0.3495 N 0 0 0 0 0 0 -1.0443 2.0655 -0.0363 C 0 0 1 0 0 0 -1.4799 1.5040 0.7912 H 0 0 0 0 0 0 -1.9267 1.9325 -1.2970 C 0 0 0 0 0 0 -3.3137 2.5558 -1.2230 C 0 0 0 0 0 0 -4.2615 2.0681 -0.3027 C 0 0 0 0 0 0 -5.5254 2.6795 -0.1956 C 0 0 0 0 0 0 -5.8671 3.7732 -1.0274 C 0 0 0 0 0 0 -4.9129 4.2552 -1.9496 C 0 0 0 0 0 0 -3.6444 3.6507 -2.0476 C 0 0 0 0 0 0 -7.1999 4.4542 -0.9071 C 0 0 0 0 0 0 -7.3618 5.6300 -1.2343 O 0 0 0 0 0 0 -8.2037 3.6769 -0.4917 N 0 0 0 0 0 0 -9.5730 4.1268 -0.3152 C 0 0 0 0 0 0 -10.3958 3.1308 0.4833 C 0 0 0 0 0 0 -11.6775 2.7491 0.0336 C 0 0 0 0 0 0 -12.4411 1.8233 0.7716 C 0 0 0 0 0 0 -11.9279 1.2776 1.9641 C 0 0 0 0 0 0 -10.6517 1.6598 2.4202 C 0 0 0 0 0 0 -9.8879 2.5852 1.6828 C 0 0 0 0 0 0 0.3692 1.5312 -0.2800 C 0 0 0 0 0 0 1.2393 2.3725 -0.6167 O 0 0 0 0 0 0 1.0748 4.9147 2.0472 O 0 0 0 0 0 0 2.1970 4.8391 1.1801 C 0 0 0 0 0 0 -4.4875 8.0335 1.0852 H 0 0 0 0 0 0 -3.8230 7.8666 -0.5605 H 0 0 0 0 0 0 -5.1780 6.8729 -0.0409 H 0 0 0 0 0 0 -2.3214 8.8164 1.0512 H 0 0 0 0 0 0 -0.0094 9.3231 1.6830 H 0 0 0 0 0 0 1.5981 7.4930 2.1466 H 0 0 0 0 0 0 0.0109 3.8016 0.0039 H 0 0 0 0 0 0 -1.3904 2.3551 -2.1478 H 0 0 0 0 0 0 -2.0428 0.8728 -1.5269 H 0 0 0 0 0 0 -3.9972 1.2527 0.3552 H 0 0 0 0 0 0 -6.2092 2.3125 0.5541 H 0 0 0 0 0 0 -5.1469 5.1059 -2.5728 H 0 0 0 0 0 0 -2.9151 4.0448 -2.7400 H 0 0 0 0 0 0 -7.9921 2.7118 -0.2962 H 0 0 0 0 0 0 -9.5854 5.0852 0.2076 H 0 0 0 0 0 0 -10.0194 4.2943 -1.2966 H 0 0 0 0 0 0 -12.0789 3.1612 -0.8810 H 0 0 0 0 0 0 -13.4205 1.5309 0.4220 H 0 0 0 0 0 0 -12.5126 0.5669 2.5299 H 0 0 0 0 0 0 -10.2571 1.2446 3.3364 H 0 0 0 0 0 0 -8.9122 2.8785 2.0450 H 0 0 0 0 0 0 1.9030 4.9260 0.1328 H 0 0 0 0 0 0 2.9261 5.6169 1.4058 H 0 0 0 0 0 0 2.6859 3.8726 1.3048 H 0 0 0 0 0 0 0.5511 0.3024 -0.1628 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 40 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 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 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 21 1 0 0 0 19 20 1 0 0 0 19 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 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 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 31 32 2 0 0 0 31 59 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03981423 > 12_S_11_31_14_13 > -9.60876 > 9.68951e-05 > 1 > 12_S_11_31_14_13 $$$$ ZINC03981708 3D Structure written by MMmdl. 78 81 0 0 1 0 999 V2000 1.0429 -2.8913 4.7578 C 0 0 0 0 0 0 -0.0141 -3.4557 3.7948 C 0 0 0 0 0 0 0.4444 -3.4587 2.3197 C 0 0 1 0 0 0 1.3784 -4.0139 2.2119 H 0 0 0 0 0 0 -0.6539 -4.1237 1.4799 C 0 0 0 0 0 0 -1.7828 -3.6504 1.3511 O 0 0 0 0 0 0 0.5884 -2.0765 1.8783 N 0 0 0 0 0 0 1.4006 -1.6739 0.8964 C 0 0 0 0 0 0 2.2081 -2.4264 0.3493 O 0 0 0 0 0 0 1.3265 -0.2089 0.5483 C 0 0 0 0 0 0 0.0641 0.4295 0.5535 C 0 0 0 0 0 0 -0.0774 1.7920 0.2367 C 0 0 0 0 0 0 1.0743 2.5328 -0.1122 C 0 0 0 0 0 0 2.3353 1.9120 -0.1436 C 0 0 0 0 0 0 2.4823 0.5442 0.1897 C 0 0 0 0 0 0 3.7514 -0.1012 0.1290 N 0 0 0 0 0 0 4.9832 0.4071 0.2908 C 0 0 0 0 0 0 5.2252 1.5972 0.5013 O 0 0 0 0 0 0 6.1387 -0.6006 0.2037 C 0 0 1 0 0 0 5.7671 -1.5174 0.6672 H 0 0 0 0 0 0 6.5817 -0.9458 -1.2465 C 0 0 0 0 0 0 7.2204 0.2417 -1.9943 C 0 0 0 0 0 0 7.5109 -2.1715 -1.3004 C 0 0 0 0 0 0 7.2543 -0.1077 1.0012 N 0 0 0 0 0 0 8.0097 -0.8161 1.8449 C 0 0 0 0 0 0 7.8573 -2.0277 2.0091 O 0 0 0 0 0 0 9.0262 -0.0226 2.6374 C 0 0 0 0 0 0 9.1223 -0.1544 4.0604 C 0 0 0 0 0 0 8.2506 -0.9802 4.8214 C 0 0 0 0 0 0 8.3732 -1.0828 6.2199 C 0 0 0 0 0 0 9.3675 -0.3577 6.8963 C 0 0 0 0 0 0 10.2354 0.4741 6.1692 C 0 0 0 0 0 0 10.1150 0.5803 4.7676 C 0 0 0 0 0 0 10.9960 1.4340 4.0819 C 0 0 0 0 0 0 10.9002 1.5736 2.6910 C 0 0 0 0 0 0 9.9289 0.8569 1.9684 C 0 0 0 0 0 0 9.9033 1.0432 0.6126 O 0 0 0 0 0 0 -1.3524 2.3093 0.2856 O 0 0 0 0 0 0 -1.5366 3.6860 -0.0220 C 0 0 0 0 0 0 -2.9934 4.1037 0.0708 C 0 0 0 0 0 0 -4.0243 3.1695 -0.1683 C 0 0 0 0 0 0 -5.3736 3.5682 -0.0991 C 0 0 0 0 0 0 -5.6988 4.9046 0.2035 C 0 0 0 0 0 0 -4.6739 5.8425 0.4342 C 0 0 0 0 0 0 -3.3245 5.4435 0.3650 C 0 0 0 0 0 0 1.9763 -3.4515 4.6928 H 0 0 0 0 0 0 1.2668 -1.8457 4.5437 H 0 0 0 0 0 0 0.6959 -2.9467 5.7900 H 0 0 0 0 0 0 -0.9443 -2.8948 3.9062 H 0 0 0 0 0 0 -0.2454 -4.4771 4.1027 H 0 0 0 0 0 0 -0.3289 -5.0456 0.9977 H 0 0 0 0 0 0 -0.0539 -1.4031 2.2636 H 0 0 0 0 0 0 -0.8297 -0.1290 0.7926 H 0 0 0 0 0 0 1.0209 3.5787 -0.3717 H 0 0 0 0 0 0 3.1855 2.5086 -0.4394 H 0 0 0 0 0 0 3.7034 -1.1106 0.0417 H 0 0 0 0 0 0 5.6806 -1.2200 -1.7978 H 0 0 0 0 0 0 8.1516 0.5567 -1.5227 H 0 0 0 0 0 0 7.4507 -0.0236 -3.0263 H 0 0 0 0 0 0 6.5562 1.1059 -2.0232 H 0 0 0 0 0 0 7.0734 -3.0243 -0.7802 H 0 0 0 0 0 0 7.7026 -2.4771 -2.3291 H 0 0 0 0 0 0 8.4754 -1.9642 -0.8358 H 0 0 0 0 0 0 7.4365 0.8835 0.9327 H 0 0 0 0 0 0 7.4649 -1.5561 4.3577 H 0 0 0 0 0 0 7.7001 -1.7219 6.7726 H 0 0 0 0 0 0 9.4625 -0.4368 7.9696 H 0 0 0 0 0 0 10.9948 1.0334 6.6959 H 0 0 0 0 0 0 11.7481 1.9908 4.6212 H 0 0 0 0 0 0 11.5851 2.2387 2.1863 H 0 0 0 0 0 0 10.6116 1.5778 0.2870 H 0 0 0 0 0 0 -0.9517 4.2982 0.6665 H 0 0 0 0 0 0 -1.1930 3.8937 -1.0365 H 0 0 0 0 0 0 -3.7809 2.1433 -0.4042 H 0 0 0 0 0 0 -6.1584 2.8477 -0.2793 H 0 0 0 0 0 0 -6.7339 5.2101 0.2564 H 0 0 0 0 0 0 -4.9230 6.8686 0.6634 H 0 0 0 0 0 0 -2.5436 6.1692 0.5401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 49 1 0 0 0 2 50 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 51 1 0 0 0 7 8 1 0 0 0 7 52 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 53 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 56 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 36 2 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 32 2 0 0 0 31 67 1 0 0 0 32 33 1 0 0 0 32 68 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 69 1 0 0 0 35 36 1 0 0 0 35 70 1 0 0 0 36 37 1 0 0 0 37 71 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 39 73 1 0 0 0 40 45 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 74 1 0 0 0 42 43 1 0 0 0 42 75 1 0 0 0 43 44 2 0 0 0 43 76 1 0 0 0 44 45 1 0 0 0 44 77 1 0 0 0 45 78 1 0 0 0 M END > ZINC03981708 > 3_S_7_5_2_4 > 19_R_24_17_21_20 > 6.53782 > 9.28941e-05 > 1 > 3_S_7_5_2_4 > 19_R_24_17_21_20 $$$$ ZINC03981770 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 3.4609 0.3188 -1.8581 C 0 0 0 0 0 0 3.0752 0.1442 -0.3866 C 0 0 0 0 0 0 1.6300 0.4815 -0.1516 C 0 0 0 0 0 0 1.1428 1.7408 0.1082 C 0 0 0 0 0 0 -0.2442 1.6343 0.2281 N 0 0 0 0 0 0 -1.1820 2.5798 0.4819 C 0 0 0 0 0 0 -2.5068 2.2268 0.5494 C 0 0 0 0 0 0 -2.8752 0.9217 0.3525 N 0 0 0 0 0 0 -1.9860 -0.0020 0.1142 C 0 0 0 0 0 0 -0.6021 0.2924 0.0309 C 0 0 0 0 0 0 0.5449 -0.4322 -0.1937 C 0 0 0 0 0 0 0.5261 -1.8695 -0.4465 C 0 0 0 0 0 0 0.2460 -2.3714 -1.5353 O 0 0 0 0 0 0 0.9527 -2.7582 0.7543 C 0 0 0 0 0 0 2.0660 -2.6930 1.2802 O 0 0 0 0 0 0 0.0160 -3.6002 1.1765 N 0 0 0 0 0 0 -2.4056 -1.2911 -0.0819 O 0 0 0 0 0 0 -3.6474 -1.7025 0.4827 C 0 0 0 0 0 0 -3.6069 -3.2045 0.7604 C 0 0 0 0 0 0 -2.5187 -3.8018 0.5817 O 0 0 0 0 0 0 -3.5673 3.2701 0.8620 C 0 0 0 0 0 0 -3.5568 4.4360 -0.1483 C 0 0 0 0 0 0 -4.6246 5.4903 0.1897 C 0 0 0 0 0 0 -4.4708 5.9980 1.6327 C 0 0 0 0 0 0 -4.5158 4.8346 2.6365 C 0 0 0 0 0 0 -3.4490 3.7745 2.3133 C 0 0 0 0 0 0 1.8604 3.0507 0.2437 C 0 0 0 0 0 0 1.9150 3.5517 1.6861 C 0 0 0 0 0 0 2.3605 2.6582 2.6860 C 0 0 0 0 0 0 2.4056 3.0508 4.0352 C 0 0 0 0 0 0 2.0058 4.3480 4.3971 C 0 0 0 0 0 0 1.5659 5.2456 3.4071 C 0 0 0 0 0 0 1.5174 4.8691 2.0467 C 0 0 0 0 0 0 1.0450 5.8633 1.0678 C 0 0 0 0 0 0 1.9099 6.3712 0.0742 C 0 0 0 0 0 0 1.4511 7.3155 -0.8649 C 0 0 0 0 0 0 0.1190 7.7677 -0.8148 C 0 0 0 0 0 0 -0.7490 7.2784 0.1790 C 0 0 0 0 0 0 -0.2844 6.3355 1.1163 C 0 0 0 0 0 0 4.5089 0.0680 -2.0195 H 0 0 0 0 0 0 2.8594 -0.3324 -2.4940 H 0 0 0 0 0 0 3.3033 1.3456 -2.1881 H 0 0 0 0 0 0 3.7182 0.7638 0.2384 H 0 0 0 0 0 0 3.2873 -0.8808 -0.0846 H 0 0 0 0 0 0 -0.8240 3.5873 0.6421 H 0 0 0 0 0 0 -0.9494 -3.6101 0.7673 H 0 0 0 0 0 0 0.1918 -4.2131 1.9450 H 0 0 0 0 0 0 -3.8495 -1.2056 1.4326 H 0 0 0 0 0 0 -4.4638 -1.4745 -0.2024 H 0 0 0 0 0 0 -4.5332 2.7696 0.7693 H 0 0 0 0 0 0 -2.5768 4.9113 -0.1629 H 0 0 0 0 0 0 -3.7218 4.0468 -1.1538 H 0 0 0 0 0 0 -5.6172 5.0568 0.0581 H 0 0 0 0 0 0 -4.5572 6.3240 -0.5100 H 0 0 0 0 0 0 -5.2607 6.7148 1.8603 H 0 0 0 0 0 0 -3.5275 6.5353 1.7365 H 0 0 0 0 0 0 -5.5038 4.3721 2.6170 H 0 0 0 0 0 0 -4.3714 5.2084 3.6507 H 0 0 0 0 0 0 -3.5435 2.9310 2.9988 H 0 0 0 0 0 0 -2.4561 4.1913 2.4807 H 0 0 0 0 0 0 2.8824 2.9627 -0.1226 H 0 0 0 0 0 0 1.3770 3.7695 -0.4152 H 0 0 0 0 0 0 2.6546 1.6525 2.4196 H 0 0 0 0 0 0 2.7379 2.3519 4.7891 H 0 0 0 0 0 0 2.0337 4.6533 5.4327 H 0 0 0 0 0 0 1.2625 6.2416 3.6948 H 0 0 0 0 0 0 2.9331 6.0266 0.0317 H 0 0 0 0 0 0 2.1216 7.6903 -1.6244 H 0 0 0 0 0 0 -0.2361 8.4889 -1.5367 H 0 0 0 0 0 0 -1.7724 7.6219 0.2215 H 0 0 0 0 0 0 -0.9566 5.9622 1.8753 H 0 0 0 0 0 0 -4.6541 -3.7371 1.1846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 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 16 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 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 2 0 0 0 19 72 1 0 0 0 21 26 1 0 0 0 21 22 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 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 28 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 65 1 0 0 0 32 33 1 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 38 39 1 0 0 0 38 70 1 0 0 0 39 71 1 0 0 0 M CHG 1 72 -1 M END > ZINC03981770 > -52.8978 > 6.52812e-05 > 1 $$$$ ZINC03982005 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.3374 11.2570 5.4454 C 0 0 0 0 0 0 -1.0098 10.3867 6.6595 C 0 0 0 0 0 0 0.1878 9.6767 6.3794 O 0 0 0 0 0 0 0.4975 8.6164 7.2977 C 0 0 1 0 0 0 -0.3104 7.8837 7.2707 H 0 0 0 0 0 0 1.7933 7.9256 6.8269 C 0 0 0 0 0 0 1.6463 7.1989 5.4968 C 0 0 0 0 0 0 1.7281 7.9125 4.2853 C 0 0 0 0 0 0 1.5979 7.2387 3.0559 C 0 0 0 0 0 0 1.3855 5.8461 3.0147 C 0 0 0 0 0 0 1.2985 5.1331 4.2372 C 0 0 0 0 0 0 1.4282 5.8072 5.4673 C 0 0 0 0 0 0 1.2739 5.2680 1.7682 O 0 0 0 0 0 0 1.0907 3.8616 1.6964 C 0 0 0 0 0 0 1.0378 3.4551 0.2197 C 0 0 0 0 0 0 0.8670 1.9578 0.0392 C 0 0 0 0 0 0 -0.4155 1.4055 -0.1521 C 0 0 0 0 0 0 -0.5745 0.0155 -0.3135 C 0 0 0 0 0 0 0.5529 -0.8403 -0.2875 C 0 0 0 0 0 0 1.8328 -0.2814 -0.0875 C 0 0 0 0 0 0 1.9909 1.1084 0.0717 C 0 0 0 0 0 0 0.4758 -2.2513 -0.4251 N 0 0 0 0 0 0 -0.5911 -3.0270 -0.8433 C 0 0 0 0 0 0 -1.7072 -2.6542 -1.2005 O 0 0 0 0 0 0 -0.2012 -4.3023 -0.8073 O 0 0 0 0 0 0 -1.1168 -5.3130 -1.1961 C 0 0 0 0 0 0 -0.5152 -6.6995 -1.0720 C 0 0 0 0 0 0 -0.6107 -7.6120 -2.1434 C 0 0 0 0 0 0 -0.0644 -8.9051 -2.0225 C 0 0 0 0 0 0 0.5751 -9.2913 -0.8283 C 0 0 0 0 0 0 0.6669 -8.3848 0.2458 C 0 0 0 0 0 0 0.1205 -7.0919 0.1247 C 0 0 0 0 0 0 0.6295 9.0876 8.7672 C 0 0 0 0 0 0 1.7740 9.3246 9.2167 O 0 0 0 0 0 0 -1.4709 10.6433 4.5549 H 0 0 0 0 0 0 -2.2534 11.8233 5.6104 H 0 0 0 0 0 0 -0.5313 11.9642 5.2514 H 0 0 0 0 0 0 -1.8298 9.6935 6.8535 H 0 0 0 0 0 0 -0.8919 11.0184 7.5409 H 0 0 0 0 0 0 2.1266 7.2171 7.5864 H 0 0 0 0 0 0 2.5880 8.6680 6.7466 H 0 0 0 0 0 0 1.8789 8.9827 4.3063 H 0 0 0 0 0 0 1.6586 7.7983 2.1349 H 0 0 0 0 0 0 1.1300 4.0684 4.2635 H 0 0 0 0 0 0 1.3565 5.2555 6.3934 H 0 0 0 0 0 0 0.1626 3.5743 2.1934 H 0 0 0 0 0 0 1.9175 3.3481 2.1900 H 0 0 0 0 0 0 1.9519 3.7734 -0.2824 H 0 0 0 0 0 0 0.2194 3.9780 -0.2764 H 0 0 0 0 0 0 -1.2867 2.0443 -0.1708 H 0 0 0 0 0 0 -1.5745 -0.3679 -0.4463 H 0 0 0 0 0 0 2.7078 -0.9137 -0.0562 H 0 0 0 0 0 0 2.9784 1.5200 0.2236 H 0 0 0 0 0 0 1.3085 -2.7811 -0.2273 H 0 0 0 0 0 0 -2.0093 -5.2621 -0.5705 H 0 0 0 0 0 0 -1.4330 -5.1416 -2.2262 H 0 0 0 0 0 0 -1.1014 -7.3220 -3.0613 H 0 0 0 0 0 0 -0.1364 -9.6010 -2.8458 H 0 0 0 0 0 0 0.9941 -10.2829 -0.7355 H 0 0 0 0 0 0 1.1556 -8.6803 1.1630 H 0 0 0 0 0 0 0.1909 -6.3982 0.9504 H 0 0 0 0 0 0 -0.4307 9.1948 9.4243 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 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 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 13 14 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 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 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03982005 > 4_S_3_33_6_5 > 10.4403 > 0.000114283 > 1 > 4_S_3_33_6_5 $$$$ ZINC03982831 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.5654 5.0946 0.8741 C 0 0 0 0 0 0 -7.6521 4.3032 -0.4353 C 0 0 0 0 0 0 -7.5052 2.8109 -0.2078 C 0 0 0 0 0 0 -8.6450 1.9918 -0.0858 C 0 0 0 0 0 0 -8.4960 0.6080 0.1284 C 0 0 0 0 0 0 -7.2198 0.0222 0.2263 C 0 0 0 0 0 0 -6.0873 0.8497 0.1052 C 0 0 0 0 0 0 -6.2214 2.2391 -0.1108 C 0 0 0 0 0 0 -4.8500 0.1966 0.2155 C 0 0 0 0 0 0 -4.7476 -1.1220 0.4205 N 0 0 0 0 0 0 -5.8760 -1.8192 0.5206 C 0 0 0 0 0 0 -7.0989 -1.2977 0.4314 N 0 0 0 0 0 0 -5.7614 -3.2823 0.7480 C 0 0 0 0 0 0 -6.9176 -4.0928 0.8609 C 0 0 0 0 0 0 -6.8087 -5.4807 1.0778 C 0 0 0 0 0 0 -5.5407 -6.0810 1.1845 C 0 0 0 0 0 0 -4.3785 -5.2929 1.0728 C 0 0 0 0 0 0 -4.4923 -3.9034 0.8579 C 0 0 0 0 0 0 -3.0092 -5.9302 1.1895 C 0 0 0 0 0 0 -3.3099 1.0555 0.0938 S 0 0 0 0 0 0 -2.0049 -0.2016 0.3068 C 0 0 0 0 0 0 -0.5745 0.3327 0.2423 C 0 0 0 0 0 0 0.3553 -0.4625 0.3657 O 0 0 0 0 0 0 -0.4406 1.6562 0.0525 N 0 0 0 0 0 0 0.7156 2.4733 -0.0542 C 0 0 0 0 0 0 2.0464 1.9971 0.0269 C 0 0 0 0 0 0 3.1253 2.8953 -0.0921 C 0 0 0 0 0 0 2.8846 4.2690 -0.2920 C 0 0 0 0 0 0 1.5631 4.7568 -0.3748 C 0 0 0 0 0 0 0.4894 3.8505 -0.2546 C 0 0 0 0 0 0 1.2955 6.2213 -0.5880 C 0 0 0 0 0 0 0.1065 6.6078 -0.6548 O 0 0 0 0 0 0 -6.6044 4.9370 1.3652 H 0 0 0 0 0 0 -7.6707 6.1640 0.6906 H 0 0 0 0 0 0 -8.3494 4.7949 1.5697 H 0 0 0 0 0 0 -6.8730 4.6381 -1.1220 H 0 0 0 0 0 0 -8.6021 4.5061 -0.9312 H 0 0 0 0 0 0 -9.6334 2.4221 -0.1539 H 0 0 0 0 0 0 -9.3633 -0.0253 0.2228 H 0 0 0 0 0 0 -5.3490 2.8715 -0.2001 H 0 0 0 0 0 0 -7.8990 -3.6487 0.7817 H 0 0 0 0 0 0 -7.7009 -6.0836 1.1627 H 0 0 0 0 0 0 -5.4649 -7.1457 1.3524 H 0 0 0 0 0 0 -3.5938 -3.3086 0.7773 H 0 0 0 0 0 0 -2.6583 -5.8807 2.2204 H 0 0 0 0 0 0 -3.0360 -6.9764 0.8839 H 0 0 0 0 0 0 -2.2864 -5.4139 0.5566 H 0 0 0 0 0 0 -2.1225 -0.9651 -0.4623 H 0 0 0 0 0 0 -2.1445 -0.6947 1.2689 H 0 0 0 0 0 0 -1.3179 2.1501 -0.0278 H 0 0 0 0 0 0 2.2674 0.9528 0.1793 H 0 0 0 0 0 0 4.1400 2.5335 -0.0304 H 0 0 0 0 0 0 3.7065 4.9652 -0.3844 H 0 0 0 0 0 0 -0.5153 4.2431 -0.3206 H 0 0 0 0 0 0 2.2678 7.0019 -0.6910 O 0 5 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 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 40 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 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 19 1 0 0 0 18 44 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 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 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 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03982831 > -114.979 > 7.10151e-05 > 1 $$$$ ZINC03982915 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.7923 6.7117 -2.3802 C 0 0 0 0 0 0 -10.0264 5.2956 -1.9002 C 0 0 0 0 0 0 -11.2030 4.6057 -2.2588 C 0 0 0 0 0 0 -11.4142 3.2859 -1.8136 C 0 0 0 0 0 0 -10.4479 2.6450 -1.0036 C 0 0 0 0 0 0 -9.2755 3.3453 -0.6389 C 0 0 0 0 0 0 -9.0658 4.6615 -1.0866 C 0 0 0 0 0 0 -10.6449 1.3018 -0.5522 N 0 0 0 0 0 0 -11.5694 1.0975 0.4286 C 0 0 0 0 0 0 -12.3859 1.9458 0.8090 O 0 0 0 0 0 0 -11.5959 -0.2684 1.0519 C 0 0 0 0 0 0 -12.4721 -0.5790 2.1154 C 0 0 0 0 0 0 -12.4591 -1.8664 2.6870 C 0 0 0 0 0 0 -11.5705 -2.8426 2.1965 C 0 0 0 0 0 0 -10.6981 -2.5325 1.1349 C 0 0 0 0 0 0 -10.7079 -1.2458 0.5593 C 0 0 0 0 0 0 -9.8473 -0.9669 -0.5040 N 0 0 0 0 0 0 -9.8364 0.2257 -1.0272 C 0 0 0 0 0 0 -8.8460 0.6598 -2.5024 S 0 0 0 0 0 0 -7.7710 -0.7963 -2.6397 C 0 0 0 0 0 0 -6.6237 -0.5741 -3.6149 C 0 0 0 0 0 0 -6.5993 -1.1715 -4.6938 O 0 0 0 0 0 0 -5.6752 0.2731 -3.2037 N 0 0 0 0 0 0 -4.7122 0.8252 -3.9769 N 0 0 0 0 0 0 -3.9114 1.5390 -3.2742 C 0 0 0 0 0 0 -3.1637 2.6815 -3.7864 C 0 0 0 0 0 0 -2.6160 2.6871 -5.0870 C 0 0 0 0 0 0 -1.8984 3.8096 -5.5455 C 0 0 0 0 0 0 -1.7327 4.9290 -4.7063 C 0 0 0 0 0 0 -2.2958 4.9324 -3.4146 C 0 0 0 0 0 0 -3.0277 3.8209 -2.9516 C 0 0 0 0 0 0 -3.5803 3.8748 -1.6896 O 0 0 0 0 0 0 -5.0073 4.0416 -1.6431 C 0 0 0 0 0 0 -5.6728 3.0698 -0.6493 C 0 0 0 0 0 0 -5.9639 1.9138 -1.0466 O 0 0 0 0 0 0 -10.1849 7.4225 -1.6532 H 0 0 0 0 0 0 -8.7262 6.9026 -2.5073 H 0 0 0 0 0 0 -10.2832 6.8853 -3.3377 H 0 0 0 0 0 0 -11.9480 5.0843 -2.8765 H 0 0 0 0 0 0 -12.3194 2.7672 -2.0921 H 0 0 0 0 0 0 -8.5147 2.8763 -0.0260 H 0 0 0 0 0 0 -8.1538 5.1655 -0.7971 H 0 0 0 0 0 0 -13.1479 0.1742 2.4956 H 0 0 0 0 0 0 -13.1264 -2.1011 3.5033 H 0 0 0 0 0 0 -11.5545 -3.8294 2.6346 H 0 0 0 0 0 0 -10.0174 -3.2840 0.7615 H 0 0 0 0 0 0 -8.3610 -1.6592 -2.9470 H 0 0 0 0 0 0 -7.3469 -1.0213 -1.6603 H 0 0 0 0 0 0 -5.8025 0.7563 -2.2955 H 0 0 0 0 0 0 -3.8361 1.3689 -2.1977 H 0 0 0 0 0 0 -2.7458 1.8262 -5.7272 H 0 0 0 0 0 0 -1.4763 3.8089 -6.5396 H 0 0 0 0 0 0 -1.1808 5.7896 -5.0541 H 0 0 0 0 0 0 -2.1802 5.7934 -2.7731 H 0 0 0 0 0 0 -5.2243 5.0639 -1.3334 H 0 0 0 0 0 0 -5.4768 3.9129 -2.6199 H 0 0 0 0 0 0 -5.9233 3.5045 0.4942 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 15 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03982915 > 39.2816 > 0.000104536 > 1 $$$$ ZINC03983025 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.0544 0.8131 1.9029 C 0 0 0 0 0 0 -4.7948 1.4361 1.7027 O 0 0 0 0 0 0 -4.7669 2.7806 1.3955 C 0 0 0 0 0 0 -5.8993 3.6247 1.4952 C 0 0 0 0 0 0 -5.8200 4.9877 1.1456 C 0 0 0 0 0 0 -4.5911 5.5166 0.7006 C 0 0 0 0 0 0 -3.4549 4.6906 0.6161 C 0 0 0 0 0 0 -3.5339 3.3182 0.9607 C 0 0 0 0 0 0 -2.4671 2.4479 0.8898 O 0 0 0 0 0 0 -1.2168 2.9307 0.4128 C 0 0 0 0 0 0 -0.1473 1.8542 0.3529 C 0 0 0 0 0 0 1.1624 2.2032 -0.0379 C 0 0 0 0 0 0 2.1692 1.2195 -0.1084 C 0 0 0 0 0 0 1.8829 -0.1260 0.2089 C 0 0 0 0 0 0 0.5704 -0.4711 0.5998 C 0 0 0 0 0 0 -0.4399 0.5101 0.6717 C 0 0 0 0 0 0 2.9603 -1.1749 0.1303 C 0 0 0 0 0 0 2.6701 -2.3583 0.4166 O 0 0 0 0 0 0 -7.0378 5.8026 1.2221 C 0 0 0 0 0 0 -7.1680 6.9200 0.5960 N 0 0 0 0 0 0 -8.4795 7.3958 0.6939 N 0 0 2 0 0 0 -9.5653 7.1387 -0.6256 S 0 0 0 0 0 0 -10.9127 7.4483 -0.1267 O 0 0 0 0 0 0 -9.0125 7.8479 -1.7885 O 0 0 0 0 0 0 -9.4411 5.3717 -0.8996 C 0 0 0 0 0 0 -8.6119 4.8770 -1.9253 C 0 0 0 0 0 0 -8.4190 3.4875 -2.0568 C 0 0 0 0 0 0 -9.0519 2.5994 -1.1613 C 0 0 0 0 0 0 -8.8359 1.2104 -1.2698 C 0 0 0 0 0 0 -9.4595 0.3258 -0.3685 C 0 0 0 0 0 0 -10.3031 0.8258 0.6423 C 0 0 0 0 0 0 -10.5245 2.2122 0.7559 C 0 0 0 0 0 0 -9.9002 3.1030 -0.1415 C 0 0 0 0 0 0 -10.1005 4.4930 -0.0189 C 0 0 0 0 0 0 -6.5379 1.1762 2.8104 H 0 0 0 0 0 0 -6.7184 0.9676 1.0512 H 0 0 0 0 0 0 -5.9084 -0.2611 2.0155 H 0 0 0 0 0 0 -6.8493 3.2323 1.8234 H 0 0 0 0 0 0 -4.5125 6.5577 0.4212 H 0 0 0 0 0 0 -2.5321 5.1337 0.2757 H 0 0 0 0 0 0 -0.8558 3.7280 1.0641 H 0 0 0 0 0 0 -1.3344 3.3386 -0.5922 H 0 0 0 0 0 0 1.4039 3.2250 -0.2868 H 0 0 0 0 0 0 3.1741 1.4822 -0.4076 H 0 0 0 0 0 0 0.3518 -1.5013 0.8427 H 0 0 0 0 0 0 -1.4358 0.2202 0.9719 H 0 0 0 0 0 0 -7.8669 5.3969 1.8066 H 0 0 0 0 0 0 -8.4802 8.3891 0.9208 H 0 0 0 0 0 0 -8.1013 5.5676 -2.5813 H 0 0 0 0 0 0 -7.7673 3.1105 -2.8321 H 0 0 0 0 0 0 -8.1874 0.8169 -2.0397 H 0 0 0 0 0 0 -9.2888 -0.7379 -0.4539 H 0 0 0 0 0 0 -10.7808 0.1443 1.3315 H 0 0 0 0 0 0 -11.1722 2.5859 1.5359 H 0 0 0 0 0 0 -10.7233 4.9014 0.7637 H 0 0 0 0 0 0 4.1109 -0.8275 -0.2202 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 56 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 2 0 0 0 22 25 1 0 0 0 25 34 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03983025 > 29.3246 > 0.000136626 > 1 > 21_R_22_20_48 $$$$ ZINC03983026 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.7891 -16.4123 -0.1748 C 0 0 0 0 0 0 2.4735 -16.3316 0.3163 C 0 0 0 0 0 0 1.8225 -15.0851 0.3967 C 0 0 0 0 0 0 2.4819 -13.8940 -0.0087 C 0 0 0 0 0 0 3.8028 -13.9978 -0.5064 C 0 0 0 0 0 0 4.4536 -15.2437 -0.5880 C 0 0 0 0 0 0 1.8170 -12.4996 0.0315 C 0 0 0 0 0 0 1.3324 -12.0780 -1.3738 C 0 0 0 0 0 0 0.8795 -13.0369 -2.3147 C 0 0 0 0 0 0 0.4029 -12.6371 -3.5781 C 0 0 0 0 0 0 0.3707 -11.2730 -3.9204 C 0 0 0 0 0 0 0.8186 -10.3093 -2.9986 C 0 0 0 0 0 0 1.2958 -10.7095 -1.7356 C 0 0 0 0 0 0 0.6323 -12.4571 1.0384 C 0 0 0 0 0 0 0.8812 -12.3817 2.2457 O 0 0 0 0 0 0 -0.6172 -12.4955 0.5464 N 0 0 0 0 0 0 -1.7458 -12.5203 1.2951 N 0 0 0 0 0 0 -2.8643 -12.5134 0.6614 C 0 0 0 0 0 0 -4.1626 -12.5480 1.3522 C 0 0 0 0 0 0 -5.3483 -12.5480 0.5880 C 0 0 0 0 0 0 -6.6047 -12.5857 1.2224 C 0 0 0 0 0 0 -6.7047 -12.6241 2.6262 C 0 0 0 0 0 0 -5.5153 -12.6215 3.3954 C 0 0 0 0 0 0 -4.2570 -12.5840 2.7620 C 0 0 0 0 0 0 -7.9753 -12.6620 3.1544 O 0 0 0 0 0 0 -8.1221 -12.7245 4.5688 C 0 0 0 0 0 0 -9.5764 -12.7688 5.0007 C 0 0 0 0 0 0 -10.5905 -12.2302 4.1800 C 0 0 0 0 0 0 -11.9349 -12.2584 4.6038 C 0 0 0 0 0 0 -12.2839 -12.8180 5.8524 C 0 0 0 0 0 0 -11.2642 -13.3490 6.6721 C 0 0 0 0 0 0 -9.9190 -13.3228 6.2520 C 0 0 0 0 0 0 -13.7198 -12.8458 6.3046 C 0 0 0 0 0 0 -14.5963 -12.3641 5.5520 O 0 0 0 0 0 0 2.7486 -11.5668 0.5411 O 0 0 0 0 0 0 4.2877 -17.3690 -0.2345 H 0 0 0 0 0 0 1.9614 -17.2284 0.6347 H 0 0 0 0 0 0 0.8113 -15.0700 0.7771 H 0 0 0 0 0 0 4.3204 -13.1063 -0.8329 H 0 0 0 0 0 0 5.4633 -15.3004 -0.9682 H 0 0 0 0 0 0 0.8952 -14.0915 -2.0790 H 0 0 0 0 0 0 0.0657 -13.3791 -4.2879 H 0 0 0 0 0 0 0.0080 -10.9657 -4.8908 H 0 0 0 0 0 0 0.7991 -9.2607 -3.2593 H 0 0 0 0 0 0 1.6340 -9.9554 -1.0383 H 0 0 0 0 0 0 -0.7319 -12.4877 -0.4581 H 0 0 0 0 0 0 -2.8752 -12.4814 -0.4296 H 0 0 0 0 0 0 -5.3071 -12.5201 -0.4909 H 0 0 0 0 0 0 -7.5081 -12.5868 0.6298 H 0 0 0 0 0 0 -5.5404 -12.6479 4.4740 H 0 0 0 0 0 0 -3.3631 -12.5832 3.3698 H 0 0 0 0 0 0 -7.6635 -11.8500 5.0325 H 0 0 0 0 0 0 -7.6199 -13.6144 4.9517 H 0 0 0 0 0 0 -10.3457 -11.7937 3.2236 H 0 0 0 0 0 0 -12.7159 -11.8498 3.9782 H 0 0 0 0 0 0 -11.5329 -13.7746 7.6287 H 0 0 0 0 0 0 -9.1565 -13.7308 6.8975 H 0 0 0 0 0 0 2.7136 -11.7130 1.4804 H 0 0 0 0 0 0 -13.9881 -13.3490 7.4189 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 14 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 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 45 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 18 2 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 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 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 35 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03983026 > 53.9879 > 5.89272e-05 > 1 $$$$ ZINC03983341 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4297 2.3308 -0.2142 C 0 0 0 0 0 0 -1.1631 2.5926 0.9720 O 0 0 0 0 0 0 -2.1342 1.6887 1.3476 C 0 0 0 0 0 0 -2.6871 0.7312 0.4617 C 0 0 0 0 0 0 -3.6730 -0.1806 0.8948 C 0 0 0 0 0 0 -4.1182 -0.1148 2.2287 C 0 0 0 0 0 0 -3.5889 0.8410 3.1145 C 0 0 0 0 0 0 -2.5956 1.7530 2.6815 C 0 0 0 0 0 0 -2.0350 2.7175 3.4926 O 0 0 0 0 0 0 -2.5021 2.8420 4.8307 C 0 0 0 0 0 0 -1.8369 3.9738 5.5937 C 0 0 0 0 0 0 -2.0835 4.1128 6.9757 C 0 0 0 0 0 0 -1.4909 5.1653 7.7014 C 0 0 0 0 0 0 -0.6458 6.0953 7.0581 C 0 0 0 0 0 0 -0.4016 5.9527 5.6742 C 0 0 0 0 0 0 -0.9928 4.9007 4.9442 C 0 0 0 0 0 0 -0.0183 7.2215 7.8362 C 0 0 0 0 0 0 0.7238 8.0296 7.2337 O 0 0 0 0 0 0 -4.2771 -1.1853 0.0012 C 0 0 0 0 0 0 -3.7154 -1.9861 -0.9331 C 0 0 0 0 0 0 -2.2861 -2.1724 -1.2344 C 0 0 0 0 0 0 -1.3488 -1.6428 -0.6389 O 0 0 0 0 0 0 -2.0870 -3.0276 -2.2613 N 0 0 0 0 0 0 -3.1994 -3.5886 -2.7360 C 0 0 0 0 0 0 -3.2321 -4.4187 -3.6447 O 0 0 0 0 0 0 -4.6545 -3.0528 -1.9705 S 0 0 0 0 0 0 -0.7486 -3.4624 -2.6835 C 0 0 0 0 0 0 -0.2722 -4.6990 -1.9373 C 0 0 0 0 0 0 0.3821 -4.5667 -0.6943 C 0 0 0 0 0 0 0.8088 -5.7125 0.0056 C 0 0 0 0 0 0 0.5805 -6.9931 -0.5323 C 0 0 0 0 0 0 -0.0767 -7.1286 -1.7697 C 0 0 0 0 0 0 -0.5041 -5.9842 -2.4713 C 0 0 0 0 0 0 0.9890 -8.0941 0.1407 F 0 0 0 0 0 0 -0.0262 1.3168 -0.2222 H 0 0 0 0 0 0 0.4115 3.0212 -0.2743 H 0 0 0 0 0 0 -1.0446 2.4830 -1.1016 H 0 0 0 0 0 0 -2.3658 0.6964 -0.5662 H 0 0 0 0 0 0 -4.8737 -0.7998 2.5849 H 0 0 0 0 0 0 -3.9616 0.8538 4.1266 H 0 0 0 0 0 0 -3.5769 3.0290 4.8344 H 0 0 0 0 0 0 -2.3157 1.9139 5.3731 H 0 0 0 0 0 0 -2.7288 3.4159 7.4878 H 0 0 0 0 0 0 -1.6773 5.2758 8.7603 H 0 0 0 0 0 0 0.2452 6.6650 5.1820 H 0 0 0 0 0 0 -0.7936 4.8143 3.8864 H 0 0 0 0 0 0 -5.3547 -1.2215 0.0678 H 0 0 0 0 0 0 -0.7417 -3.6650 -3.7563 H 0 0 0 0 0 0 -0.0210 -2.6602 -2.5458 H 0 0 0 0 0 0 0.5555 -3.5863 -0.2718 H 0 0 0 0 0 0 1.3101 -5.6121 0.9569 H 0 0 0 0 0 0 -0.2535 -8.1130 -2.1763 H 0 0 0 0 0 0 -1.0164 -6.0960 -3.4167 H 0 0 0 0 0 0 -0.2620 7.3128 9.0609 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 2 0 0 0 19 47 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 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03983341 > 16.5869 > 7.70622e-05 > 1 $$$$ ZINC03984302 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 0.0864 12.2883 4.8840 C 0 0 0 0 0 0 1.1769 11.5257 4.3880 O 0 0 0 0 0 0 1.7471 11.9058 3.1940 C 0 0 0 0 0 0 2.8075 11.1112 2.7159 C 0 0 0 0 0 0 3.4362 11.4069 1.4923 C 0 0 0 0 0 0 3.0045 12.5086 0.7254 C 0 0 0 0 0 0 1.9533 13.3197 1.2017 C 0 0 0 0 0 0 1.3279 13.0221 2.4280 C 0 0 0 0 0 0 3.6130 12.7951 -0.5181 N 0 0 0 0 0 0 4.2779 13.9122 -0.8724 C 0 0 0 0 0 0 4.6389 13.8473 -2.1621 N 0 0 0 0 0 0 4.1891 12.6253 -2.6455 N 0 0 0 0 0 0 3.5731 12.0326 -1.6217 C 0 0 0 0 0 0 2.7786 10.4620 -1.6813 S 0 0 0 0 0 0 2.4940 10.3339 -3.4831 C 0 0 0 0 0 0 1.4593 9.2769 -3.8739 C 0 0 0 0 0 0 1.3191 8.9591 -5.0530 O 0 0 0 0 0 0 0.7393 8.7575 -2.8708 N 0 0 0 0 0 0 -0.3169 7.9182 -2.9918 N 0 0 0 0 0 0 -0.9319 7.5521 -1.9179 C 0 0 0 0 0 0 -0.5819 7.9610 -0.5305 C 0 0 0 0 0 0 -0.1788 6.9855 0.4293 C 0 0 0 0 0 0 -0.0809 5.6038 0.1151 C 0 0 0 0 0 0 0.3261 4.6668 1.0840 C 0 0 0 0 0 0 0.6457 5.0906 2.3853 C 0 0 0 0 0 0 0.5600 6.4543 2.7157 C 0 0 0 0 0 0 0.1531 7.3963 1.7482 C 0 0 0 0 0 0 0.0827 8.7531 2.1067 C 0 0 0 0 0 0 -0.3186 9.7123 1.1655 C 0 0 0 0 0 0 -0.6557 9.3333 -0.1557 C 0 0 0 0 0 0 -1.0654 10.2527 -1.1020 O 0 0 0 0 0 0 -0.9249 11.6375 -0.8207 C 0 0 0 0 0 0 4.5722 15.0667 -0.0225 C 0 0 0 0 0 0 5.0236 14.9011 1.3064 C 0 0 0 0 0 0 5.2878 16.0248 2.1139 C 0 0 0 0 0 0 5.1075 17.3220 1.5968 C 0 0 0 0 0 0 4.6663 17.4952 0.2709 C 0 0 0 0 0 0 4.4011 16.3709 -0.5356 C 0 0 0 0 0 0 -0.2557 11.8569 5.8247 H 0 0 0 0 0 0 0.3787 13.3203 5.0822 H 0 0 0 0 0 0 -0.7559 12.2766 4.1909 H 0 0 0 0 0 0 3.1347 10.2575 3.2916 H 0 0 0 0 0 0 4.2398 10.7756 1.1403 H 0 0 0 0 0 0 1.6195 14.1717 0.6266 H 0 0 0 0 0 0 0.5254 13.6644 2.7568 H 0 0 0 0 0 0 3.4377 10.1206 -3.9857 H 0 0 0 0 0 0 2.1377 11.2917 -3.8633 H 0 0 0 0 0 0 0.9313 9.0872 -1.9349 H 0 0 0 0 0 0 -1.7672 6.8602 -2.0268 H 0 0 0 0 0 0 -0.3079 5.2313 -0.8729 H 0 0 0 0 0 0 0.3955 3.6199 0.8252 H 0 0 0 0 0 0 0.9588 4.3711 3.1282 H 0 0 0 0 0 0 0.8102 6.7732 3.7173 H 0 0 0 0 0 0 0.3364 9.0695 3.1088 H 0 0 0 0 0 0 -0.3637 10.7394 1.4913 H 0 0 0 0 0 0 -1.5895 11.9515 -0.0152 H 0 0 0 0 0 0 0.1043 11.8896 -0.5634 H 0 0 0 0 0 0 -1.1905 12.2110 -1.7087 H 0 0 0 0 0 0 5.1754 13.9111 1.7109 H 0 0 0 0 0 0 5.6337 15.8916 3.1290 H 0 0 0 0 0 0 5.3139 18.1844 2.2146 H 0 0 0 0 0 0 4.5349 18.4900 -0.1302 H 0 0 0 0 0 0 4.0673 16.5072 -1.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 1 0 0 0 9 13 1 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 30 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 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 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03984302 > 44.9684 > 0.000116965 > 1 $$$$ ZINC03984309 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.7230 5.0203 1.5433 C 0 0 0 0 0 0 3.3685 5.3172 1.2368 O 0 0 0 0 0 0 2.5363 4.2747 0.8943 C 0 0 0 0 0 0 1.2081 4.6032 0.5596 C 0 0 0 0 0 0 0.2857 3.6029 0.1969 C 0 0 0 0 0 0 0.6783 2.2472 0.1701 C 0 0 0 0 0 0 2.0091 1.9135 0.4980 C 0 0 0 0 0 0 2.9324 2.9148 0.8583 C 0 0 0 0 0 0 -0.2652 1.1865 -0.1887 C 0 0 0 0 0 0 0.0680 0.1576 -0.9806 N 0 0 0 0 0 0 -1.0588 -0.6454 -1.0913 N 0 0 0 0 0 0 -2.0021 -0.0605 -0.3502 C 0 0 0 0 0 0 -1.5455 1.0679 0.2146 N 0 0 0 0 0 0 -2.2526 1.9196 1.0917 C 0 0 0 0 0 0 -1.8590 2.0275 2.4415 C 0 0 0 0 0 0 -2.5540 2.8861 3.3150 C 0 0 0 0 0 0 -3.6543 3.6475 2.8478 C 0 0 0 0 0 0 -4.0389 3.5306 1.4973 C 0 0 0 0 0 0 -3.3456 2.6754 0.6203 C 0 0 0 0 0 0 -4.3894 4.5095 3.6303 O 0 0 0 0 0 0 -4.0157 4.6645 4.9917 C 0 0 0 0 0 0 -3.6378 -0.6787 -0.1075 S 0 0 0 0 0 0 -3.5159 -2.2190 -1.0848 C 0 0 0 0 0 0 -4.7890 -3.0657 -1.1032 C 0 0 0 0 0 0 -4.8008 -4.1333 -1.7118 O 0 0 0 0 0 0 -5.8499 -2.5867 -0.4391 N 0 0 0 0 0 0 -7.0565 -3.1997 -0.3549 N 0 0 0 0 0 0 -7.9878 -2.6352 0.3301 C 0 0 0 0 0 0 -7.8865 -1.3946 1.0850 C 0 0 0 0 0 0 -8.9590 -0.7622 1.6093 C 0 0 0 0 0 0 -10.3901 -1.0868 1.4729 C 0 0 0 0 0 0 -10.9768 -1.3752 0.2199 C 0 0 0 0 0 0 -12.3477 -1.6847 0.1271 C 0 0 0 0 0 0 -13.1455 -1.7046 1.2867 C 0 0 0 0 0 0 -12.5707 -1.4099 2.5375 C 0 0 0 0 0 0 -11.1995 -1.1001 2.6278 C 0 0 0 0 0 0 5.2311 4.5568 0.6965 H 0 0 0 0 0 0 5.2499 5.9454 1.7770 H 0 0 0 0 0 0 4.8009 4.3679 2.4139 H 0 0 0 0 0 0 0.8968 5.6376 0.5784 H 0 0 0 0 0 0 -0.7227 3.8860 -0.0651 H 0 0 0 0 0 0 2.3238 0.8796 0.4710 H 0 0 0 0 0 0 3.9393 2.6119 1.1011 H 0 0 0 0 0 0 -1.0202 1.4558 2.8122 H 0 0 0 0 0 0 -2.2217 2.9431 4.3402 H 0 0 0 0 0 0 -4.8766 4.1071 1.1325 H 0 0 0 0 0 0 -3.6574 2.6032 -0.4118 H 0 0 0 0 0 0 -4.0979 3.7236 5.5374 H 0 0 0 0 0 0 -2.9995 5.0500 5.0851 H 0 0 0 0 0 0 -4.6844 5.3809 5.4688 H 0 0 0 0 0 0 -3.2567 -1.9729 -2.1150 H 0 0 0 0 0 0 -2.7058 -2.8329 -0.6895 H 0 0 0 0 0 0 -5.7658 -1.6994 0.0364 H 0 0 0 0 0 0 -8.9626 -3.1197 0.3891 H 0 0 0 0 0 0 -6.9132 -0.9660 1.2675 H 0 0 0 0 0 0 -8.7617 0.1304 2.1866 H 0 0 0 0 0 0 -10.3809 -1.3470 -0.6808 H 0 0 0 0 0 0 -12.7881 -1.9027 -0.8352 H 0 0 0 0 0 0 -14.1975 -1.9414 1.2163 H 0 0 0 0 0 0 -13.1813 -1.4217 3.4287 H 0 0 0 0 0 0 -10.7675 -0.8783 3.5931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 22 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984309 > 24.2784 > 0.000109888 > 1 $$$$ ZINC03984311 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.3280 2.7803 2.9986 C 0 0 0 0 0 0 6.8797 1.5588 3.5673 O 0 0 0 0 0 0 5.5338 1.4146 3.8207 C 0 0 0 0 0 0 5.1232 0.2051 4.4149 C 0 0 0 0 0 0 3.7660 -0.0311 4.7075 C 0 0 0 0 0 0 2.7917 0.9422 4.4050 C 0 0 0 0 0 0 3.1977 2.1600 3.8174 C 0 0 0 0 0 0 4.5555 2.3959 3.5246 C 0 0 0 0 0 0 1.3839 0.6728 4.7010 C 0 0 0 0 0 0 0.9759 0.1121 5.8479 N 0 0 0 0 0 0 -0.4062 0.0030 5.7720 N 0 0 0 0 0 0 -0.7490 0.4937 4.5793 C 0 0 0 0 0 0 0.3284 0.9151 3.8996 N 0 0 0 0 0 0 0.3474 1.4530 2.5940 C 0 0 0 0 0 0 0.9501 0.7330 1.5420 C 0 0 0 0 0 0 0.9798 1.2720 0.2413 C 0 0 0 0 0 0 0.4051 2.5403 -0.0229 C 0 0 0 0 0 0 -0.1933 3.2509 1.0365 C 0 0 0 0 0 0 -0.2240 2.7165 2.3382 C 0 0 0 0 0 0 0.3883 3.1417 -1.2615 O 0 0 0 0 0 0 0.9807 2.4501 -2.3514 C 0 0 0 0 0 0 -2.3926 0.5660 3.9397 S 0 0 0 0 0 0 -3.3047 -0.0263 5.4090 C 0 0 0 0 0 0 -4.8233 -0.0708 5.2367 C 0 0 0 0 0 0 -5.5406 -0.2799 6.2121 O 0 0 0 0 0 0 -5.3007 0.1219 3.9986 N 0 0 0 0 0 0 -6.6142 0.1271 3.6680 N 0 0 0 0 0 0 -6.8935 0.3541 2.4373 C 0 0 0 0 0 0 -8.2435 0.3904 1.9259 C 0 0 0 0 0 0 -8.5429 0.7302 0.6532 C 0 0 0 0 0 0 -7.6393 1.1992 -0.4117 C 0 0 0 0 0 0 -6.7381 2.2677 -0.2038 C 0 0 0 0 0 0 -5.8822 2.6918 -1.2390 C 0 0 0 0 0 0 -5.9252 2.0543 -2.4934 C 0 0 0 0 0 0 -6.8288 0.9969 -2.7118 C 0 0 0 0 0 0 -7.6841 0.5746 -1.6751 C 0 0 0 0 0 0 8.4100 2.7427 2.8731 H 0 0 0 0 0 0 6.8879 2.9471 2.0145 H 0 0 0 0 0 0 7.1009 3.6286 3.6457 H 0 0 0 0 0 0 5.8605 -0.5485 4.6508 H 0 0 0 0 0 0 3.4705 -0.9637 5.1672 H 0 0 0 0 0 0 2.4690 2.9242 3.5915 H 0 0 0 0 0 0 4.8207 3.3398 3.0739 H 0 0 0 0 0 0 1.3949 -0.2343 1.7282 H 0 0 0 0 0 0 1.4509 0.6914 -0.5369 H 0 0 0 0 0 0 -0.6336 4.2186 0.8443 H 0 0 0 0 0 0 -0.6881 3.2794 3.1354 H 0 0 0 0 0 0 0.8848 3.0527 -3.2545 H 0 0 0 0 0 0 2.0444 2.2765 -2.1829 H 0 0 0 0 0 0 0.4831 1.4973 -2.5371 H 0 0 0 0 0 0 -2.9624 -1.0285 5.6688 H 0 0 0 0 0 0 -3.0763 0.6193 6.2579 H 0 0 0 0 0 0 -4.6399 0.2956 3.2541 H 0 0 0 0 0 0 -6.1111 0.5199 1.6957 H 0 0 0 0 0 0 -9.0398 0.1088 2.5999 H 0 0 0 0 0 0 -9.5853 0.6890 0.3696 H 0 0 0 0 0 0 -6.7104 2.7765 0.7489 H 0 0 0 0 0 0 -5.1975 3.5110 -1.0729 H 0 0 0 0 0 0 -5.2709 2.3803 -3.2892 H 0 0 0 0 0 0 -6.8678 0.5095 -3.6752 H 0 0 0 0 0 0 -8.3731 -0.2390 -1.8509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 22 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 44 1 0 0 0 16 17 1 0 0 0 16 45 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 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 23 24 1 0 0 0 23 51 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 26 53 1 0 0 0 27 28 2 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984311 > 25.0903 > 8.37221e-05 > 1 $$$$ ZINC03984385 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.9720 10.5187 -2.4714 C 0 0 0 0 0 0 6.9566 9.6603 -1.9166 O 0 0 0 0 0 0 6.5420 8.5632 -1.1904 C 0 0 0 0 0 0 5.1805 8.2260 -0.9895 C 0 0 0 0 0 0 4.8282 7.0890 -0.2401 C 0 0 0 0 0 0 5.8283 6.2664 0.3164 C 0 0 0 0 0 0 7.1834 6.6046 0.1262 C 0 0 0 0 0 0 7.5504 7.7489 -0.6245 C 0 0 0 0 0 0 8.8587 8.1255 -0.8479 O 0 0 0 0 0 0 9.8932 7.3905 -0.2113 C 0 0 0 0 0 0 5.4875 5.0684 1.0838 C 0 0 0 0 0 0 6.1086 4.7371 2.2243 N 0 0 0 0 0 0 5.5383 3.5496 2.6614 N 0 0 0 0 0 0 4.6142 3.2285 1.7536 C 0 0 0 0 0 0 4.5585 4.1432 0.7733 N 0 0 0 0 0 0 3.7292 4.1095 -0.3695 C 0 0 0 0 0 0 4.2990 3.9432 -1.6503 C 0 0 0 0 0 0 3.4739 3.9252 -2.7915 C 0 0 0 0 0 0 2.0796 4.0719 -2.6564 C 0 0 0 0 0 0 1.5087 4.2377 -1.3794 C 0 0 0 0 0 0 2.3314 4.2580 -0.2366 C 0 0 0 0 0 0 3.6046 1.7808 1.7970 S 0 0 0 0 0 0 4.0693 1.1543 3.4504 C 0 0 0 0 0 0 3.3350 -0.1163 3.8795 C 0 0 0 0 0 0 3.4712 -0.5393 5.0248 O 0 0 0 0 0 0 2.5681 -0.7181 2.9588 N 0 0 0 0 0 0 1.8420 -1.8412 3.1751 N 0 0 0 0 0 0 1.1693 -2.2934 2.1819 C 0 0 0 0 0 0 0.3352 -3.4699 2.2640 C 0 0 0 0 0 0 -0.3012 -4.0015 1.1978 C 0 0 0 0 0 0 -0.2270 -3.5761 -0.2150 C 0 0 0 0 0 0 1.0364 -3.5700 -0.8505 C 0 0 0 0 0 0 1.1723 -3.1571 -2.1884 C 0 0 0 0 0 0 0.0400 -2.7463 -2.9119 C 0 0 0 0 0 0 -1.2251 -2.7618 -2.2957 C 0 0 0 0 0 0 -1.3790 -3.1852 -0.9553 C 0 0 0 0 0 0 -2.7339 -3.1772 -0.3687 N 0 3 0 0 0 0 -3.4528 -2.2170 -0.6276 O 0 0 0 0 0 0 -3.0921 -4.1370 0.3053 O 0 5 0 0 0 0 5.3454 9.9930 -3.1930 H 0 0 0 0 0 0 5.3434 10.9585 -1.6960 H 0 0 0 0 0 0 6.4649 11.3360 -2.9978 H 0 0 0 0 0 0 4.3840 8.8262 -1.4007 H 0 0 0 0 0 0 3.7842 6.8547 -0.0932 H 0 0 0 0 0 0 7.9290 5.9620 0.5692 H 0 0 0 0 0 0 10.8547 7.8451 -0.4495 H 0 0 0 0 0 0 9.7832 7.4030 0.8740 H 0 0 0 0 0 0 9.9220 6.3580 -0.5615 H 0 0 0 0 0 0 5.3684 3.8337 -1.7630 H 0 0 0 0 0 0 3.9117 3.8005 -3.7717 H 0 0 0 0 0 0 1.4475 4.0582 -3.5332 H 0 0 0 0 0 0 0.4388 4.3504 -1.2768 H 0 0 0 0 0 0 1.8860 4.3875 0.7398 H 0 0 0 0 0 0 3.8749 1.9273 4.1948 H 0 0 0 0 0 0 5.1405 0.9516 3.4733 H 0 0 0 0 0 0 2.5081 -0.3000 2.0410 H 0 0 0 0 0 0 1.1823 -1.7989 1.2097 H 0 0 0 0 0 0 0.2088 -3.9255 3.2362 H 0 0 0 0 0 0 -0.9200 -4.8694 1.3826 H 0 0 0 0 0 0 1.9139 -3.8912 -0.3067 H 0 0 0 0 0 0 2.1453 -3.1585 -2.6595 H 0 0 0 0 0 0 0.1390 -2.4267 -3.9398 H 0 0 0 0 0 0 -2.0953 -2.4513 -2.8566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03984385 > 48.9764 > 6.48116e-05 > 1 $$$$ ZINC03984388 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 5.5338 10.1892 -1.5558 C 0 0 0 0 0 0 6.1620 9.4721 -0.5045 O 0 0 0 0 0 0 5.5335 8.3515 -0.0025 C 0 0 0 0 0 0 4.3022 7.8557 -0.4986 C 0 0 0 0 0 0 3.7183 6.7038 0.0588 C 0 0 0 0 0 0 4.3558 6.0243 1.1164 C 0 0 0 0 0 0 5.5760 6.5203 1.6181 C 0 0 0 0 0 0 6.1725 7.6812 1.0664 C 0 0 0 0 0 0 7.3667 8.2089 1.5125 O 0 0 0 0 0 0 7.9872 7.6187 2.6448 C 0 0 0 0 0 0 3.7777 4.8139 1.7002 C 0 0 0 0 0 0 3.7455 4.5896 3.0213 N 0 0 0 0 0 0 3.1426 3.3524 3.2044 N 0 0 0 0 0 0 2.8571 2.8992 1.9822 C 0 0 0 0 0 0 3.2319 3.7754 1.0378 N 0 0 0 0 0 0 3.1210 3.6086 -0.3610 C 0 0 0 0 0 0 4.2837 3.4773 -1.1506 C 0 0 0 0 0 0 4.1741 3.3226 -2.5461 C 0 0 0 0 0 0 2.9048 3.2978 -3.1560 C 0 0 0 0 0 0 1.7428 3.4258 -2.3704 C 0 0 0 0 0 0 1.8495 3.5828 -0.9748 C 0 0 0 0 0 0 2.1078 1.3448 1.6183 S 0 0 0 0 0 0 1.8557 0.7228 3.3208 C 0 0 0 0 0 0 1.1882 -0.6520 3.3905 C 0 0 0 0 0 0 0.8557 -1.1217 4.4759 O 0 0 0 0 0 0 1.0006 -1.2819 2.2239 N 0 0 0 0 0 0 0.3991 -2.4845 2.0556 N 0 0 0 0 0 0 0.2523 -2.9212 0.8537 C 0 0 0 0 0 0 0.6864 -2.2599 -0.3668 C 0 0 0 0 0 0 0.3778 -2.7933 -1.5654 C 0 0 0 0 0 0 0.7399 -2.2201 -2.8831 C 0 0 0 0 0 0 1.0897 -0.8494 -2.9759 C 0 0 0 0 0 0 1.4329 -0.2651 -4.2085 C 0 0 0 0 0 0 1.4357 -1.0432 -5.3770 C 0 0 0 0 0 0 1.1051 -2.4077 -5.3025 C 0 0 0 0 0 0 0.7709 -3.0131 -4.0691 C 0 0 0 0 0 0 0.4673 -4.4579 -4.0704 N 0 3 0 0 0 0 0.9711 -5.1673 -3.2055 O 0 0 0 0 0 0 -0.2506 -4.8829 -4.9697 O 0 5 0 0 0 0 5.4228 9.5725 -2.4486 H 0 0 0 0 0 0 4.5573 10.5687 -1.2521 H 0 0 0 0 0 0 6.1511 11.0468 -1.8232 H 0 0 0 0 0 0 3.7830 8.3435 -1.3086 H 0 0 0 0 0 0 2.7758 6.3474 -0.3296 H 0 0 0 0 0 0 6.0394 5.9852 2.4330 H 0 0 0 0 0 0 8.8881 8.1797 2.8930 H 0 0 0 0 0 0 7.3332 7.6434 3.5176 H 0 0 0 0 0 0 8.2860 6.5891 2.4440 H 0 0 0 0 0 0 5.2620 3.4983 -0.6911 H 0 0 0 0 0 0 5.0658 3.2254 -3.1491 H 0 0 0 0 0 0 2.8239 3.1826 -4.2277 H 0 0 0 0 0 0 0.7688 3.4070 -2.8384 H 0 0 0 0 0 0 0.9535 3.6829 -0.3784 H 0 0 0 0 0 0 1.2406 1.4313 3.8768 H 0 0 0 0 0 0 2.8171 0.6632 3.8318 H 0 0 0 0 0 0 1.2989 -0.8154 1.3793 H 0 0 0 0 0 0 -0.2417 -3.8806 0.6922 H 0 0 0 0 0 0 1.2629 -1.3516 -0.3062 H 0 0 0 0 0 0 -0.2028 -3.7059 -1.5886 H 0 0 0 0 0 0 1.0795 -0.2126 -2.1045 H 0 0 0 0 0 0 1.6882 0.7837 -4.2554 H 0 0 0 0 0 0 1.6945 -0.5978 -6.3272 H 0 0 0 0 0 0 1.1167 -3.0081 -6.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03984388 > 42.5289 > 0.000109998 > 1 $$$$ ZINC03984413 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.8503 5.2072 1.2067 C 0 0 0 0 0 0 3.2297 4.5058 -0.1125 C 0 0 0 0 0 0 4.6611 3.9489 0.0471 C 0 0 0 0 0 0 3.2541 5.5408 -1.2544 C 0 0 0 0 0 0 2.1928 3.4132 -0.4308 C 0 0 0 0 0 0 0.8349 3.7711 -0.6023 C 0 0 0 0 0 0 -0.1413 2.7996 -0.8945 C 0 0 0 0 0 0 0.2182 1.4413 -1.0173 C 0 0 0 0 0 0 1.5697 1.0757 -0.8567 C 0 0 0 0 0 0 2.5464 2.0480 -0.5657 C 0 0 0 0 0 0 -0.7813 0.4113 -1.3039 C 0 0 0 0 0 0 -0.5700 -0.5824 -2.1786 N 0 0 0 0 0 0 -1.7175 -1.3636 -2.1839 N 0 0 0 0 0 0 -2.5489 -0.8022 -1.3035 C 0 0 0 0 0 0 -2.0034 0.2912 -0.7491 N 0 0 0 0 0 0 -2.5785 1.1114 0.2470 C 0 0 0 0 0 0 -2.0098 1.1576 1.5382 C 0 0 0 0 0 0 -2.5743 1.9856 2.5276 C 0 0 0 0 0 0 -3.7075 2.7678 2.2307 C 0 0 0 0 0 0 -4.2768 2.7235 0.9432 C 0 0 0 0 0 0 -3.7132 1.8978 -0.0488 C 0 0 0 0 0 0 -4.1526 -1.4113 -0.8856 S 0 0 0 0 0 0 -4.2281 -2.8387 -2.0256 C 0 0 0 0 0 0 -5.5278 -3.6415 -1.9585 C 0 0 0 0 0 0 -5.6969 -4.5900 -2.7217 O 0 0 0 0 0 0 -6.4334 -3.2608 -1.0472 N 0 0 0 0 0 0 -7.6398 -3.8499 -0.8561 N 0 0 0 0 0 0 -8.4065 -3.4008 0.0750 C 0 0 0 0 0 0 -8.0975 -2.3327 1.0145 C 0 0 0 0 0 0 -9.0180 -1.7548 1.8168 C 0 0 0 0 0 0 -10.4360 -1.9043 1.9789 C 0 0 0 0 0 0 -11.2841 -1.4666 2.9589 C 0 0 0 0 0 0 -12.5865 -1.9181 2.6076 C 0 0 0 0 0 0 -12.4409 -2.6050 1.4372 C 0 0 0 0 0 0 -11.1384 -2.6075 1.0454 O 0 0 0 0 0 0 2.8058 4.4945 2.0310 H 0 0 0 0 0 0 3.5788 5.9731 1.4748 H 0 0 0 0 0 0 1.8791 5.6980 1.1480 H 0 0 0 0 0 0 5.0090 3.4637 -0.8657 H 0 0 0 0 0 0 5.3725 4.7439 0.2734 H 0 0 0 0 0 0 4.7243 3.2258 0.8612 H 0 0 0 0 0 0 2.2935 6.0401 -1.3789 H 0 0 0 0 0 0 3.9967 6.3184 -1.0726 H 0 0 0 0 0 0 3.5008 5.0684 -2.2061 H 0 0 0 0 0 0 0.5284 4.8025 -0.5131 H 0 0 0 0 0 0 -1.1682 3.1058 -1.0277 H 0 0 0 0 0 0 1.8593 0.0392 -0.9587 H 0 0 0 0 0 0 3.5657 1.7134 -0.4529 H 0 0 0 0 0 0 -1.1376 0.5636 1.7723 H 0 0 0 0 0 0 -2.1361 2.0216 3.5148 H 0 0 0 0 0 0 -4.1396 3.4029 2.9913 H 0 0 0 0 0 0 -5.1460 3.3240 0.7159 H 0 0 0 0 0 0 -4.1546 1.8700 -1.0351 H 0 0 0 0 0 0 -4.0976 -2.4883 -3.0500 H 0 0 0 0 0 0 -3.4003 -3.5155 -1.8116 H 0 0 0 0 0 0 -6.2263 -2.4670 -0.4579 H 0 0 0 0 0 0 -9.3786 -3.8693 0.2134 H 0 0 0 0 0 0 -7.0781 -1.9893 1.0985 H 0 0 0 0 0 0 -8.6167 -0.9958 2.4730 H 0 0 0 0 0 0 -11.0003 -0.8897 3.8270 H 0 0 0 0 0 0 -13.5118 -1.7620 3.1432 H 0 0 0 0 0 0 -13.1221 -3.1293 0.7822 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 M END > ZINC03984413 > 11.3709 > 8.53587e-05 > 1 $$$$ ZINC03984416 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 4.0410 5.3734 0.3558 C 0 0 0 0 0 0 4.2172 4.7854 -1.0582 C 0 0 0 0 0 0 5.6337 4.1761 -1.1398 C 0 0 0 0 0 0 4.1342 5.9196 -2.0986 C 0 0 0 0 0 0 3.1047 3.7562 -1.3295 C 0 0 0 0 0 0 1.7515 4.1664 -1.2868 C 0 0 0 0 0 0 0.7074 3.2537 -1.5300 C 0 0 0 0 0 0 0.9933 1.9029 -1.8176 C 0 0 0 0 0 0 2.3385 1.4861 -1.8710 C 0 0 0 0 0 0 3.3828 2.3998 -1.6289 C 0 0 0 0 0 0 -0.0753 0.9321 -2.0573 C 0 0 0 0 0 0 -0.0199 0.0177 -3.0362 N 0 0 0 0 0 0 -1.1885 -0.7273 -2.9564 N 0 0 0 0 0 0 -1.8749 -0.2264 -1.9272 C 0 0 0 0 0 0 -1.2184 0.7954 -1.3567 N 0 0 0 0 0 0 -1.6250 1.5363 -0.2248 C 0 0 0 0 0 0 -0.8917 1.4465 0.9781 C 0 0 0 0 0 0 -1.2876 2.1965 2.1024 C 0 0 0 0 0 0 -2.4161 3.0362 2.0286 C 0 0 0 0 0 0 -3.1495 3.1274 0.8295 C 0 0 0 0 0 0 -2.7549 2.3799 -0.2969 C 0 0 0 0 0 0 -3.4327 -0.8282 -1.3534 S 0 0 0 0 0 0 -3.7393 -2.1012 -2.6289 C 0 0 0 0 0 0 -5.0582 -2.8582 -2.4706 C 0 0 0 0 0 0 -5.4265 -3.6276 -3.3551 O 0 0 0 0 0 0 -5.7564 -2.6402 -1.3468 N 0 0 0 0 0 0 -6.9403 -3.2269 -1.0485 N 0 0 0 0 0 0 -7.4817 -2.8977 0.0667 C 0 0 0 0 0 0 -8.7425 -3.4443 0.5095 C 0 0 0 0 0 0 -9.3462 -3.1257 1.6758 C 0 0 0 0 0 0 -9.0289 -2.2548 2.7724 C 0 0 0 0 0 0 -9.7066 -1.9845 3.9296 C 0 0 0 0 0 0 -8.9256 -1.0429 4.6554 C 0 0 0 0 0 0 -7.8226 -0.8031 3.8886 C 0 0 0 0 0 0 -7.8724 -1.5324 2.7414 O 0 0 0 0 0 0 4.0756 4.5897 1.1134 H 0 0 0 0 0 0 4.8282 6.0907 0.5902 H 0 0 0 0 0 0 3.0908 5.8947 0.4699 H 0 0 0 0 0 0 5.8401 3.7671 -2.1297 H 0 0 0 0 0 0 6.3997 4.9267 -0.9419 H 0 0 0 0 0 0 5.7732 3.3800 -0.4076 H 0 0 0 0 0 0 3.1862 6.4550 -2.0501 H 0 0 0 0 0 0 4.9246 6.6560 -1.9503 H 0 0 0 0 0 0 4.2358 5.5297 -3.1123 H 0 0 0 0 0 0 1.5007 5.1936 -1.0679 H 0 0 0 0 0 0 -0.3150 3.5996 -1.4981 H 0 0 0 0 0 0 2.5707 0.4557 -2.1009 H 0 0 0 0 0 0 4.3940 2.0277 -1.6827 H 0 0 0 0 0 0 -0.0216 0.8082 1.0409 H 0 0 0 0 0 0 -0.7233 2.1288 3.0214 H 0 0 0 0 0 0 -2.7183 3.6119 2.8921 H 0 0 0 0 0 0 -4.0148 3.7724 0.7732 H 0 0 0 0 0 0 -3.3212 2.4564 -1.2144 H 0 0 0 0 0 0 -3.7315 -1.6321 -3.6134 H 0 0 0 0 0 0 -2.9277 -2.8293 -2.6159 H 0 0 0 0 0 0 -5.3867 -1.9848 -0.6723 H 0 0 0 0 0 0 -7.0042 -2.1822 0.7318 H 0 0 0 0 0 0 -9.2238 -4.1547 -0.1472 H 0 0 0 0 0 0 -10.2848 -3.6383 1.8309 H 0 0 0 0 0 0 -10.6540 -2.4152 4.2195 H 0 0 0 0 0 0 -9.1433 -0.5985 5.6158 H 0 0 0 0 0 0 -6.9500 -0.1759 4.0021 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 M END > ZINC03984416 > 11.7981 > 7.59373e-05 > 1 $$$$ ZINC03984495 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.7360 -1.7672 -5.5168 C 0 0 0 0 0 0 -1.8244 -1.4474 -4.3520 C 0 0 0 0 0 0 -1.9717 -0.2337 -3.6496 C 0 0 0 0 0 0 -1.1317 0.0603 -2.5622 C 0 0 0 0 0 0 -0.1361 -0.8527 -2.1687 C 0 0 0 0 0 0 0.0134 -2.0691 -2.8678 C 0 0 0 0 0 0 -0.8299 -2.3660 -3.9567 C 0 0 0 0 0 0 0.7102 -0.5641 -1.0778 N 0 0 0 0 0 0 1.7980 0.2226 -1.0754 C 0 0 0 0 0 0 2.4115 0.1752 0.1165 N 0 0 0 0 0 0 1.6252 -0.6343 0.9328 N 0 0 0 0 0 0 0.5995 -1.0291 0.1726 C 0 0 0 0 0 0 -0.7514 -1.9964 0.7386 S 0 0 0 0 0 0 -1.8284 -0.5694 1.0822 C 0 0 0 0 0 0 -3.3166 -0.8962 1.1857 C 0 0 0 0 0 0 -3.6901 -1.8602 1.8608 O 0 0 0 0 0 0 -4.1608 -0.0946 0.5193 N 0 0 0 0 0 0 -5.5030 -0.0593 0.7397 N 0 0 0 0 0 0 -6.2886 0.3748 -0.1841 C 0 0 0 0 0 0 -5.9342 0.5655 -1.6009 C 0 0 0 0 0 0 -6.0046 -0.5537 -2.4585 C 0 0 0 0 0 0 -5.7509 -0.4182 -3.8359 C 0 0 0 0 0 0 -5.4227 0.8430 -4.3640 C 0 0 0 0 0 0 -5.3284 1.9593 -3.5115 C 0 0 0 0 0 0 -5.5750 1.8317 -2.1227 C 0 0 0 0 0 0 -5.4688 2.9051 -1.2634 O 0 0 0 0 0 0 -4.3404 3.7738 -1.4412 C 0 0 0 0 0 0 -2.9937 3.0450 -1.2889 C 0 0 0 0 0 0 -2.9506 2.0496 -0.5310 O 0 0 0 0 0 0 2.2813 1.0182 -2.1966 C 0 0 0 0 0 0 1.5153 2.0980 -2.6814 C 0 0 0 0 0 0 1.9745 2.8635 -3.7695 C 0 0 0 0 0 0 3.2161 2.5642 -4.3847 C 0 0 0 0 0 0 3.9816 1.4915 -3.8830 C 0 0 0 0 0 0 3.5221 0.7231 -2.7948 C 0 0 0 0 0 0 3.7386 3.2601 -5.4532 O 0 0 0 0 0 0 2.9793 4.3421 -5.9726 C 0 0 0 0 0 0 -2.1803 -2.2521 -6.3194 H 0 0 0 0 0 0 -3.5341 -2.4351 -5.1928 H 0 0 0 0 0 0 -3.1885 -0.8599 -5.9178 H 0 0 0 0 0 0 -2.7268 0.4881 -3.9234 H 0 0 0 0 0 0 -1.2594 0.9923 -2.0314 H 0 0 0 0 0 0 0.7700 -2.7777 -2.5653 H 0 0 0 0 0 0 -0.7127 -3.3018 -4.4822 H 0 0 0 0 0 0 -1.5079 -0.0975 2.0102 H 0 0 0 0 0 0 -1.6751 0.1675 0.2979 H 0 0 0 0 0 0 -3.7641 0.7000 -0.0171 H 0 0 0 0 0 0 -7.3254 0.5720 0.0856 H 0 0 0 0 0 0 -6.2574 -1.5225 -2.0527 H 0 0 0 0 0 0 -5.8048 -1.2816 -4.4820 H 0 0 0 0 0 0 -5.2201 0.9550 -5.4187 H 0 0 0 0 0 0 -5.0542 2.9130 -3.9347 H 0 0 0 0 0 0 -4.3831 4.3037 -2.3920 H 0 0 0 0 0 0 -4.3853 4.5395 -0.6676 H 0 0 0 0 0 0 0.5685 2.3497 -2.2185 H 0 0 0 0 0 0 1.3457 3.6749 -4.1034 H 0 0 0 0 0 0 4.9320 1.2582 -4.3389 H 0 0 0 0 0 0 4.1175 -0.0939 -2.4148 H 0 0 0 0 0 0 2.0092 4.0070 -6.3424 H 0 0 0 0 0 0 2.8307 5.1206 -5.2228 H 0 0 0 0 0 0 3.5148 4.7890 -6.8098 H 0 0 0 0 0 0 -2.0298 3.4556 -1.9705 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 26 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 28 29 2 0 0 0 28 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03984495 > 23.5266 > 0.000102552 > 1 $$$$ ZINC03984498 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -7.3069 -6.5706 -4.0986 C 0 0 0 0 0 0 -7.5495 -6.3257 -2.7218 O 0 0 0 0 0 0 -6.7088 -5.4653 -2.0466 C 0 0 0 0 0 0 -5.6275 -4.7850 -2.6596 C 0 0 0 0 0 0 -4.8113 -3.9179 -1.9110 C 0 0 0 0 0 0 -5.0639 -3.7109 -0.5399 C 0 0 0 0 0 0 -6.1329 -4.3933 0.0748 C 0 0 0 0 0 0 -6.9604 -5.2712 -0.6685 C 0 0 0 0 0 0 -8.0231 -5.9609 -0.1222 O 0 0 0 0 0 0 -8.2453 -5.8655 1.2768 C 0 0 0 0 0 0 -4.2406 -2.7994 0.2548 C 0 0 0 0 0 0 -3.8226 -3.0929 1.4943 N 0 0 0 0 0 0 -3.0836 -2.0040 1.9379 N 0 0 0 0 0 0 -3.1120 -1.1142 0.9441 C 0 0 0 0 0 0 -3.8119 -1.5736 -0.1040 N 0 0 0 0 0 0 -4.0887 -0.8801 -1.3041 C 0 0 0 0 0 0 -5.4143 -0.5044 -1.6122 C 0 0 0 0 0 0 -5.6932 0.1784 -2.8120 C 0 0 0 0 0 0 -4.6500 0.4893 -3.7058 C 0 0 0 0 0 0 -3.3262 0.1179 -3.3998 C 0 0 0 0 0 0 -3.0449 -0.5669 -2.2019 C 0 0 0 0 0 0 -2.3543 0.4748 0.9808 S 0 0 0 0 0 0 -2.2591 0.7157 2.7915 C 0 0 0 0 0 0 -2.0208 2.1662 3.2157 C 0 0 0 0 0 0 -1.9294 2.4507 4.4077 O 0 0 0 0 0 0 -1.9419 3.0686 2.2281 N 0 0 0 0 0 0 -1.8216 4.4113 2.3788 N 0 0 0 0 0 0 -1.8886 5.1588 1.3293 C 0 0 0 0 0 0 -2.1975 4.6871 -0.0418 C 0 0 0 0 0 0 -3.4005 3.9727 -0.2547 C 0 0 0 0 0 0 -3.7384 3.4869 -1.5296 C 0 0 0 0 0 0 -2.8822 3.7252 -2.6171 C 0 0 0 0 0 0 -1.6875 4.4488 -2.4326 C 0 0 0 0 0 0 -1.3327 4.9378 -1.1448 C 0 0 0 0 0 0 -0.1139 5.6500 -1.0049 C 0 0 0 0 0 0 0.7217 5.8750 -2.1156 C 0 0 0 0 0 0 0.3561 5.3909 -3.3838 C 0 0 0 0 0 0 -0.8459 4.6781 -3.5410 C 0 0 0 0 0 0 -7.3968 -5.6572 -4.6880 H 0 0 0 0 0 0 -6.3218 -7.0110 -4.2580 H 0 0 0 0 0 0 -8.0475 -7.2774 -4.4725 H 0 0 0 0 0 0 -5.4016 -4.9125 -3.7067 H 0 0 0 0 0 0 -3.9880 -3.4147 -2.3963 H 0 0 0 0 0 0 -6.2998 -4.2223 1.1274 H 0 0 0 0 0 0 -8.4962 -4.8459 1.5719 H 0 0 0 0 0 0 -9.0858 -6.5030 1.5507 H 0 0 0 0 0 0 -7.3769 -6.2043 1.8437 H 0 0 0 0 0 0 -6.2214 -0.7418 -0.9334 H 0 0 0 0 0 0 -6.7093 0.4614 -3.0476 H 0 0 0 0 0 0 -4.8657 1.0129 -4.6266 H 0 0 0 0 0 0 -2.5247 0.3593 -4.0833 H 0 0 0 0 0 0 -2.0260 -0.8465 -1.9735 H 0 0 0 0 0 0 -1.4694 0.0857 3.2014 H 0 0 0 0 0 0 -3.1950 0.3932 3.2488 H 0 0 0 0 0 0 -2.0191 2.7333 1.2767 H 0 0 0 0 0 0 -1.6968 6.2251 1.4532 H 0 0 0 0 0 0 -4.0743 3.7911 0.5715 H 0 0 0 0 0 0 -4.6544 2.9320 -1.6740 H 0 0 0 0 0 0 -3.1493 3.3496 -3.5943 H 0 0 0 0 0 0 0.2074 6.0328 -0.0476 H 0 0 0 0 0 0 1.6471 6.4195 -1.9923 H 0 0 0 0 0 0 0.9985 5.5643 -4.2353 H 0 0 0 0 0 0 -1.1175 4.3076 -4.5188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 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 22 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 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 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03984498 > 43.5684 > 9.96403e-05 > 1 $$$$ ZINC03984514 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.2587 0.8774 1.8543 C 0 0 0 0 0 0 2.9197 0.2461 2.9410 O 0 0 0 0 0 0 2.7436 -1.1112 3.1143 C 0 0 0 0 0 0 1.7923 -1.8744 2.3982 C 0 0 0 0 0 0 1.6772 -3.2640 2.6093 C 0 0 0 0 0 0 2.4991 -3.8920 3.5669 C 0 0 0 0 0 0 3.4467 -3.1461 4.3079 C 0 0 0 0 0 0 3.5594 -1.7569 4.0700 C 0 0 0 0 0 0 4.4880 -1.0214 4.7591 O 0 0 0 0 0 0 4.0278 -0.5939 6.0294 C 0 0 0 0 0 0 4.2834 -3.6980 5.2564 O 0 0 0 0 0 0 4.1640 -5.0842 5.5390 C 0 0 0 0 0 0 0.7239 -4.0681 1.8439 C 0 0 0 0 0 0 -0.0017 -5.0502 2.3959 N 0 0 0 0 0 0 -0.7769 -5.5952 1.3817 N 0 0 0 0 0 0 -0.4665 -4.9169 0.2747 C 0 0 0 0 0 0 0.4508 -3.9705 0.5274 N 0 0 0 0 0 0 1.0352 -3.0871 -0.4076 C 0 0 0 0 0 0 0.2536 -2.0809 -1.0163 C 0 0 0 0 0 0 0.8451 -1.1815 -1.9243 C 0 0 0 0 0 0 2.2174 -1.2833 -2.2246 C 0 0 0 0 0 0 2.9989 -2.2866 -1.6191 C 0 0 0 0 0 0 2.4097 -3.1889 -0.7126 C 0 0 0 0 0 0 -1.1407 -5.2183 -1.3286 S 0 0 0 0 0 0 -2.3240 -6.5450 -0.9020 C 0 0 0 0 0 0 -3.1425 -7.0748 -2.0797 C 0 0 0 0 0 0 -4.0155 -7.9171 -1.8828 O 0 0 0 0 0 0 -2.8552 -6.5835 -3.2929 N 0 0 0 0 0 0 -3.4859 -6.9314 -4.4419 N 0 0 0 0 0 0 -3.0941 -6.4014 -5.5472 C 0 0 0 0 0 0 -1.9794 -5.4818 -5.7220 C 0 0 0 0 0 0 -1.7586 -4.7841 -6.8576 C 0 0 0 0 0 0 -2.4614 -4.6547 -8.1020 C 0 0 0 0 0 0 -2.0805 -4.1227 -9.3033 C 0 0 0 0 0 0 -3.1827 -4.2767 -10.1894 C 0 0 0 0 0 0 -4.1597 -4.8974 -9.4662 C 0 0 0 0 0 0 -3.7336 -5.1361 -8.1967 O 0 0 0 0 0 0 2.5019 0.3995 0.9039 H 0 0 0 0 0 0 1.1770 0.8776 1.9932 H 0 0 0 0 0 0 2.5821 1.9164 1.7925 H 0 0 0 0 0 0 1.1388 -1.4067 1.6799 H 0 0 0 0 0 0 2.3837 -4.9555 3.7126 H 0 0 0 0 0 0 3.1342 0.0250 5.9360 H 0 0 0 0 0 0 3.8002 -1.4406 6.6783 H 0 0 0 0 0 0 4.7997 0.0025 6.5153 H 0 0 0 0 0 0 4.3920 -5.6911 4.6618 H 0 0 0 0 0 0 4.8757 -5.3539 6.3191 H 0 0 0 0 0 0 3.1663 -5.3333 5.9032 H 0 0 0 0 0 0 -0.7994 -1.9941 -0.7882 H 0 0 0 0 0 0 0.2459 -0.4126 -2.3909 H 0 0 0 0 0 0 2.6715 -0.5920 -2.9207 H 0 0 0 0 0 0 4.0522 -2.3631 -1.8485 H 0 0 0 0 0 0 3.0184 -3.9520 -0.2481 H 0 0 0 0 0 0 -1.7831 -7.3831 -0.4612 H 0 0 0 0 0 0 -3.0173 -6.1785 -0.1443 H 0 0 0 0 0 0 -2.1282 -5.8873 -3.3769 H 0 0 0 0 0 0 -3.6141 -6.6743 -6.4632 H 0 0 0 0 0 0 -1.2728 -5.3578 -4.9161 H 0 0 0 0 0 0 -0.8722 -4.1667 -6.8310 H 0 0 0 0 0 0 -1.1211 -3.6756 -9.5193 H 0 0 0 0 0 0 -3.2517 -3.9740 -11.2243 H 0 0 0 0 0 0 -5.1649 -5.2274 -9.6867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 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 24 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 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 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 M END > ZINC03984514 > 23.0575 > 9.9127e-05 > 1 $$$$ ZINC03984515 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.9255 1.6892 0.8854 C 0 0 0 0 0 0 3.5762 1.1339 2.0187 O 0 0 0 0 0 0 3.2749 -0.1644 2.3752 C 0 0 0 0 0 0 2.2185 -0.9086 1.8004 C 0 0 0 0 0 0 1.9766 -2.2403 2.1964 C 0 0 0 0 0 0 2.7782 -2.8241 3.1983 C 0 0 0 0 0 0 3.8305 -2.0934 3.8000 C 0 0 0 0 0 0 4.0687 -0.7653 3.3775 C 0 0 0 0 0 0 5.0986 -0.0496 3.9299 O 0 0 0 0 0 0 4.7466 0.5816 5.1489 C 0 0 0 0 0 0 4.6540 -2.6048 4.7822 O 0 0 0 0 0 0 4.4103 -3.9228 5.2504 C 0 0 0 0 0 0 0.9119 -3.0309 1.5779 C 0 0 0 0 0 0 0.1197 -3.8527 2.2799 N 0 0 0 0 0 0 -0.7540 -4.4384 1.3744 N 0 0 0 0 0 0 -0.4317 -3.9436 0.1774 C 0 0 0 0 0 0 0.5867 -3.0746 0.2704 N 0 0 0 0 0 0 1.2104 -2.3841 -0.7927 C 0 0 0 0 0 0 0.5050 -1.3865 -1.5004 C 0 0 0 0 0 0 1.1391 -0.6767 -2.5384 C 0 0 0 0 0 0 2.4783 -0.9597 -2.8703 C 0 0 0 0 0 0 3.1837 -1.9550 -2.1663 C 0 0 0 0 0 0 2.5516 -2.6681 -1.1295 C 0 0 0 0 0 0 -1.2089 -4.3772 -1.3473 S 0 0 0 0 0 0 -2.5410 -5.4475 -0.6987 C 0 0 0 0 0 0 -3.4800 -6.0141 -1.7638 C 0 0 0 0 0 0 -4.5064 -6.5957 -1.4200 O 0 0 0 0 0 0 -3.1225 -5.8468 -3.0452 N 0 0 0 0 0 0 -3.8381 -6.2857 -4.1083 N 0 0 0 0 0 0 -3.3593 -6.0311 -5.2707 C 0 0 0 0 0 0 -4.0187 -6.4387 -6.4886 C 0 0 0 0 0 0 -3.5500 -6.1901 -7.7315 C 0 0 0 0 0 0 -2.3919 -5.5258 -8.2601 C 0 0 0 0 0 0 -1.9870 -5.3177 -9.5502 C 0 0 0 0 0 0 -0.7598 -4.6014 -9.4874 C 0 0 0 0 0 0 -0.5002 -4.4215 -8.1598 C 0 0 0 0 0 0 -1.4839 -4.9778 -7.4025 O 0 0 0 0 0 0 3.0714 1.0731 -0.0035 H 0 0 0 0 0 0 1.8577 1.8196 1.0644 H 0 0 0 0 0 0 3.3460 2.6729 0.6767 H 0 0 0 0 0 0 1.5801 -0.4703 1.0507 H 0 0 0 0 0 0 2.5651 -3.8424 3.4867 H 0 0 0 0 0 0 3.9152 1.2738 5.0074 H 0 0 0 0 0 0 4.4687 -0.1473 5.9113 H 0 0 0 0 0 0 5.5970 1.1508 5.5237 H 0 0 0 0 0 0 3.4118 -4.0161 5.6798 H 0 0 0 0 0 0 4.5330 -4.6580 4.4540 H 0 0 0 0 0 0 5.1288 -4.1639 6.0337 H 0 0 0 0 0 0 -0.5217 -1.1607 -1.2488 H 0 0 0 0 0 0 0.5982 0.0863 -3.0800 H 0 0 0 0 0 0 2.9655 -0.4133 -3.6658 H 0 0 0 0 0 0 4.2121 -2.1703 -2.4199 H 0 0 0 0 0 0 3.1028 -3.4257 -0.5902 H 0 0 0 0 0 0 -2.1012 -6.2846 -0.1556 H 0 0 0 0 0 0 -3.1393 -4.8820 0.0167 H 0 0 0 0 0 0 -2.2664 -5.3481 -3.2439 H 0 0 0 0 0 0 -2.4234 -5.4896 -5.3850 H 0 0 0 0 0 0 -4.9489 -6.9784 -6.3829 H 0 0 0 0 0 0 -4.1840 -6.5747 -8.5176 H 0 0 0 0 0 0 -2.5132 -5.6439 -10.4355 H 0 0 0 0 0 0 -0.1456 -4.2618 -10.3089 H 0 0 0 0 0 0 0.2975 -3.9455 -7.6077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 42 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 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 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 24 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 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 24 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 M END > ZINC03984515 > 23.507 > 0.00010402 > 1 $$$$ ZINC03984542 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.0395 -2.9942 4.8181 C 0 0 0 0 0 0 -0.7659 -2.6821 5.3630 O 0 0 0 0 0 0 0.3567 -3.0078 4.6301 C 0 0 0 0 0 0 0.3252 -3.8103 3.4659 C 0 0 0 0 0 0 1.5084 -4.0893 2.7510 C 0 0 0 0 0 0 2.7390 -3.5873 3.2207 C 0 0 0 0 0 0 2.7977 -2.7961 4.3928 C 0 0 0 0 0 0 1.5986 -2.5128 5.0865 C 0 0 0 0 0 0 1.6310 -1.7278 6.2094 O 0 0 0 0 0 0 1.9402 -2.4534 7.3867 C 0 0 0 0 0 0 3.9668 -2.2713 4.9049 O 0 0 0 0 0 0 5.1882 -2.5714 4.2462 C 0 0 0 0 0 0 1.4796 -4.8849 1.5232 C 0 0 0 0 0 0 2.4118 -5.8031 1.2338 N 0 0 0 0 0 0 2.0740 -6.3433 0.0007 N 0 0 0 0 0 0 0.9634 -5.7125 -0.3869 C 0 0 0 0 0 0 0.5723 -4.8128 0.5288 N 0 0 0 0 0 0 -0.5379 -3.9435 0.4407 C 0 0 0 0 0 0 -1.8500 -4.4634 0.4836 C 0 0 0 0 0 0 -2.9554 -3.5926 0.4270 C 0 0 0 0 0 0 -2.7531 -2.2021 0.3295 C 0 0 0 0 0 0 -1.4452 -1.6814 0.2859 C 0 0 0 0 0 0 -0.3379 -2.5498 0.3401 C 0 0 0 0 0 0 0.1126 -5.9882 -1.9088 S 0 0 0 0 0 0 1.1514 -7.3328 -2.5832 C 0 0 0 0 0 0 0.7068 -7.8589 -3.9481 C 0 0 0 0 0 0 1.2463 -8.8569 -4.4204 O 0 0 0 0 0 0 -0.2682 -7.1850 -4.5736 N 0 0 0 0 0 0 -0.7794 -7.5071 -5.7876 N 0 0 0 0 0 0 -1.7387 -6.7931 -6.2621 C 0 0 0 0 0 0 -2.3925 -5.6666 -5.6121 C 0 0 0 0 0 0 -3.2526 -4.8451 -6.2529 C 0 0 0 0 0 0 -3.6337 -4.8234 -7.6763 C 0 0 0 0 0 0 -2.6713 -4.8753 -8.7100 C 0 0 0 0 0 0 -3.0713 -4.8558 -10.0604 C 0 0 0 0 0 0 -4.4379 -4.7800 -10.3891 C 0 0 0 0 0 0 -5.4023 -4.7193 -9.3655 C 0 0 0 0 0 0 -4.9999 -4.7383 -8.0157 C 0 0 0 0 0 0 -2.1962 -4.0722 4.7665 H 0 0 0 0 0 0 -2.8159 -2.5798 5.4611 H 0 0 0 0 0 0 -2.1684 -2.5613 3.8247 H 0 0 0 0 0 0 -0.6033 -4.2228 3.1063 H 0 0 0 0 0 0 3.6293 -3.8232 2.6574 H 0 0 0 0 0 0 1.2069 -3.2407 7.5673 H 0 0 0 0 0 0 2.9313 -2.9054 7.3295 H 0 0 0 0 0 0 1.9280 -1.7803 8.2437 H 0 0 0 0 0 0 6.0111 -2.1016 4.7848 H 0 0 0 0 0 0 5.3783 -3.6454 4.2267 H 0 0 0 0 0 0 5.1977 -2.1826 3.2271 H 0 0 0 0 0 0 -2.0132 -5.5290 0.5619 H 0 0 0 0 0 0 -3.9594 -3.9911 0.4586 H 0 0 0 0 0 0 -3.6017 -1.5337 0.2871 H 0 0 0 0 0 0 -1.2906 -0.6142 0.2127 H 0 0 0 0 0 0 0.6624 -2.1408 0.3119 H 0 0 0 0 0 0 2.1804 -6.9837 -2.6745 H 0 0 0 0 0 0 1.1584 -8.1677 -1.8817 H 0 0 0 0 0 0 -0.6674 -6.3745 -4.1219 H 0 0 0 0 0 0 -2.1420 -7.0426 -7.2437 H 0 0 0 0 0 0 -2.2140 -5.4865 -4.5633 H 0 0 0 0 0 0 -3.7112 -4.0652 -5.6611 H 0 0 0 0 0 0 -1.6180 -4.9164 -8.4730 H 0 0 0 0 0 0 -2.3285 -4.8945 -10.8441 H 0 0 0 0 0 0 -4.7456 -4.7645 -11.4249 H 0 0 0 0 0 0 -6.4517 -4.6583 -9.6152 H 0 0 0 0 0 0 -5.7485 -4.6943 -7.2377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03984542 > 33.136 > 7.99587e-05 > 1 $$$$ ZINC03984544 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.3329 1.7282 0.8788 C 0 0 0 0 0 0 2.6059 1.3235 2.2123 O 0 0 0 0 0 0 1.9628 0.2052 2.7013 C 0 0 0 0 0 0 0.9042 -0.4462 2.0266 C 0 0 0 0 0 0 0.3024 -1.5986 2.5731 C 0 0 0 0 0 0 0.7418 -2.0871 3.8203 C 0 0 0 0 0 0 1.7882 -1.4422 4.5221 C 0 0 0 0 0 0 2.3907 -0.2981 3.9499 C 0 0 0 0 0 0 3.4222 0.3259 4.6017 O 0 0 0 0 0 0 2.9829 1.2541 5.5783 C 0 0 0 0 0 0 2.2682 -1.8691 5.7434 O 0 0 0 0 0 0 1.6541 -2.9933 6.3558 C 0 0 0 0 0 0 -0.7657 -2.3026 1.8627 C 0 0 0 0 0 0 -1.8409 -2.8044 2.4856 N 0 0 0 0 0 0 -2.6248 -3.4065 1.5113 N 0 0 0 0 0 0 -1.9724 -3.2416 0.3587 C 0 0 0 0 0 0 -0.8281 -2.5649 0.5419 N 0 0 0 0 0 0 0.1281 -2.2366 -0.4449 C 0 0 0 0 0 0 -0.1879 -1.3010 -1.4542 C 0 0 0 0 0 0 0.7771 -0.9516 -2.4186 C 0 0 0 0 0 0 2.0590 -1.5336 -2.3761 C 0 0 0 0 0 0 2.3762 -2.4675 -1.3706 C 0 0 0 0 0 0 1.4127 -2.8205 -0.4061 C 0 0 0 0 0 0 -2.5077 -3.8464 -1.2111 S 0 0 0 0 0 0 -4.1383 -4.5134 -0.7240 C 0 0 0 0 0 0 -4.9413 -5.1289 -1.8700 C 0 0 0 0 0 0 -6.1257 -5.4084 -1.7003 O 0 0 0 0 0 0 -4.2925 -5.3404 -3.0243 N 0 0 0 0 0 0 -4.8519 -5.8748 -4.1361 N 0 0 0 0 0 0 -4.0950 -5.9835 -5.1654 C 0 0 0 0 0 0 -4.5440 -6.5396 -6.4201 C 0 0 0 0 0 0 -3.7819 -6.5602 -7.5352 C 0 0 0 0 0 0 -2.4448 -5.9796 -7.7473 C 0 0 0 0 0 0 -2.1614 -4.6328 -7.4273 C 0 0 0 0 0 0 -0.8730 -4.1044 -7.6390 C 0 0 0 0 0 0 0.1416 -4.9180 -8.1780 C 0 0 0 0 0 0 -0.1364 -6.2578 -8.5097 C 0 0 0 0 0 0 -1.4259 -6.7838 -8.2979 C 0 0 0 0 0 0 1.3061 2.0803 0.7728 H 0 0 0 0 0 0 2.9925 2.5540 0.6125 H 0 0 0 0 0 0 2.5139 0.9196 0.1687 H 0 0 0 0 0 0 0.5389 -0.0722 1.0840 H 0 0 0 0 0 0 0.2578 -2.9664 4.2178 H 0 0 0 0 0 0 2.3679 2.0355 5.1295 H 0 0 0 0 0 0 2.4072 0.7649 6.3650 H 0 0 0 0 0 0 3.8459 1.7313 6.0422 H 0 0 0 0 0 0 1.7682 -3.8910 5.7469 H 0 0 0 0 0 0 2.1328 -3.1846 7.3162 H 0 0 0 0 0 0 0.5947 -2.8158 6.5458 H 0 0 0 0 0 0 -1.1683 -0.8473 -1.4909 H 0 0 0 0 0 0 0.5344 -0.2360 -3.1912 H 0 0 0 0 0 0 2.8002 -1.2643 -3.1156 H 0 0 0 0 0 0 3.3607 -2.9122 -1.3374 H 0 0 0 0 0 0 1.6670 -3.5334 0.3656 H 0 0 0 0 0 0 -4.0037 -5.2767 0.0430 H 0 0 0 0 0 0 -4.7340 -3.7154 -0.2792 H 0 0 0 0 0 0 -3.3204 -5.0714 -3.0835 H 0 0 0 0 0 0 -3.0505 -5.6704 -5.1424 H 0 0 0 0 0 0 -5.5321 -6.9765 -6.4466 H 0 0 0 0 0 0 -4.2077 -7.0342 -8.4086 H 0 0 0 0 0 0 -2.9382 -3.9946 -7.0313 H 0 0 0 0 0 0 -0.6653 -3.0726 -7.3951 H 0 0 0 0 0 0 1.1298 -4.5137 -8.3438 H 0 0 0 0 0 0 0.6388 -6.8830 -8.9286 H 0 0 0 0 0 0 -1.6301 -7.8136 -8.5543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03984544 > 33.8841 > 0.000100452 > 1 $$$$ ZINC03984562 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.9551 0.8011 -0.3155 C 0 0 0 0 0 0 -1.4345 0.6869 -0.3667 C 0 0 0 0 0 0 -0.6738 1.6042 0.2805 C 0 0 0 0 0 0 0.7356 1.8538 0.4033 C 0 0 0 0 0 0 1.4544 2.4988 1.3722 C 0 0 0 0 0 0 2.8210 2.4351 0.9824 C 0 0 0 0 0 0 2.8414 1.7508 -0.1982 C 0 0 0 0 0 0 1.5814 1.3890 -0.5604 O 0 0 0 0 0 0 -0.7965 -0.4138 -1.1072 C 0 0 0 0 0 0 -1.2894 -1.3758 -1.8124 N 0 0 0 0 0 0 -2.6219 -1.5065 -2.0061 N 0 0 0 0 0 0 -3.1932 -2.4826 -2.7269 C 0 0 0 0 0 0 -2.5489 -3.3643 -3.2912 O 0 0 0 0 0 0 -4.7186 -2.4821 -2.8368 C 0 0 0 0 0 0 -5.5481 -1.0712 -2.0269 S 0 0 0 0 0 0 -7.2260 -1.4791 -2.3900 C 0 0 0 0 0 0 -7.6289 -2.5509 -3.0760 N 0 0 0 0 0 0 -9.0157 -2.4927 -3.0975 N 0 0 0 0 0 0 -9.3673 -1.3836 -2.4322 C 0 0 0 0 0 0 -8.2709 -0.7416 -1.9840 N 0 0 0 0 0 0 -8.2226 0.4347 -1.2032 C 0 0 0 0 0 0 -8.7417 0.4321 0.1095 C 0 0 0 0 0 0 -8.7045 1.6077 0.8841 C 0 0 0 0 0 0 -8.1484 2.7867 0.3508 C 0 0 0 0 0 0 -7.6295 2.7918 -0.9586 C 0 0 0 0 0 0 -7.6673 1.6183 -1.7364 C 0 0 0 0 0 0 -10.7619 -0.9873 -2.2361 C 0 0 0 0 0 0 -11.1709 0.3529 -2.3877 C 0 0 0 0 0 0 -12.5141 0.7130 -2.1768 C 0 0 0 0 0 0 -13.4741 -0.2646 -1.8155 C 0 0 0 0 0 0 -13.0728 -1.6133 -1.6733 C 0 0 0 0 0 0 -11.7163 -1.9635 -1.8857 C 0 0 0 0 0 0 -14.0486 -2.5240 -1.3242 O 0 0 0 0 0 0 -13.7012 -3.8992 -1.2638 C 0 0 0 0 0 0 -14.8050 0.0201 -1.5908 O 0 0 0 0 0 0 -15.2492 1.3585 -1.7508 C 0 0 0 0 0 0 -3.4025 -0.0973 0.1120 H 0 0 0 0 0 0 -3.2744 1.6353 0.3101 H 0 0 0 0 0 0 -3.3649 0.9811 -1.3101 H 0 0 0 0 0 0 -1.2353 2.3564 0.8150 H 0 0 0 0 0 0 1.0446 2.9613 2.2583 H 0 0 0 0 0 0 3.6799 2.8369 1.5002 H 0 0 0 0 0 0 3.6240 1.4473 -0.8792 H 0 0 0 0 0 0 0.2863 -0.4143 -1.0268 H 0 0 0 0 0 0 -3.2034 -0.8060 -1.5656 H 0 0 0 0 0 0 -4.9826 -2.4943 -3.8948 H 0 0 0 0 0 0 -5.0887 -3.4127 -2.4053 H 0 0 0 0 0 0 -9.1718 -0.4680 0.5257 H 0 0 0 0 0 0 -9.1033 1.6045 1.8885 H 0 0 0 0 0 0 -8.1195 3.6879 0.9472 H 0 0 0 0 0 0 -7.2018 3.6964 -1.3666 H 0 0 0 0 0 0 -7.2670 1.6298 -2.7404 H 0 0 0 0 0 0 -10.4572 1.1129 -2.6696 H 0 0 0 0 0 0 -12.7839 1.7502 -2.2999 H 0 0 0 0 0 0 -11.3779 -2.9834 -1.7833 H 0 0 0 0 0 0 -14.5892 -4.4831 -1.0223 H 0 0 0 0 0 0 -13.3218 -4.2583 -2.2216 H 0 0 0 0 0 0 -12.9609 -4.0895 -0.4857 H 0 0 0 0 0 0 -14.7502 2.0307 -1.0516 H 0 0 0 0 0 0 -15.0914 1.7120 -2.7707 H 0 0 0 0 0 0 -16.3189 1.4076 -1.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984562 > 28.7155 > 6.28537e-05 > 1 $$$$ ZINC03984564 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.6400 2.6824 -1.6895 C 0 0 0 0 0 0 -5.1808 2.8831 -0.2762 C 0 0 0 0 0 0 -4.4104 3.1842 0.7947 C 0 0 0 0 0 0 -2.9963 3.3846 0.9061 C 0 0 0 0 0 0 -2.2013 3.6854 1.9784 C 0 0 0 0 0 0 -0.8672 3.7633 1.4903 C 0 0 0 0 0 0 -0.9429 3.5039 0.1523 C 0 0 0 0 0 0 -2.2309 3.2719 -0.2166 O 0 0 0 0 0 0 -6.6116 2.7450 -0.0525 C 0 0 0 0 0 0 -7.4842 2.4632 -0.9520 N 0 0 0 0 0 0 -8.7777 2.3769 -0.5556 N 0 0 0 0 0 0 -9.8057 2.1019 -1.3718 C 0 0 0 0 0 0 -9.6748 1.8943 -2.5755 O 0 0 0 0 0 0 -11.1978 2.0430 -0.7430 C 0 0 0 0 0 0 -11.2877 2.6733 0.9704 S 0 0 0 0 0 0 -13.0176 2.4601 1.2536 C 0 0 0 0 0 0 -13.8615 1.8385 0.4273 N 0 0 0 0 0 0 -15.1015 1.8705 1.0501 N 0 0 0 0 0 0 -14.9349 2.5182 2.2114 C 0 0 0 0 0 0 -13.6482 2.8902 2.3573 N 0 0 0 0 0 0 -13.0664 3.5518 3.4612 C 0 0 0 0 0 0 -13.0038 2.9089 4.7164 C 0 0 0 0 0 0 -12.4392 3.5746 5.8215 C 0 0 0 0 0 0 -11.9355 4.8819 5.6756 C 0 0 0 0 0 0 -11.9964 5.5253 4.4240 C 0 0 0 0 0 0 -12.5619 4.8626 3.3174 C 0 0 0 0 0 0 -16.0292 2.7421 3.1563 C 0 0 0 0 0 0 -16.1965 3.9834 3.8029 C 0 0 0 0 0 0 -17.2457 4.1694 4.7210 C 0 0 0 0 0 0 -18.1508 3.1165 5.0040 C 0 0 0 0 0 0 -17.9959 1.8723 4.3497 C 0 0 0 0 0 0 -16.9336 1.6959 3.4288 C 0 0 0 0 0 0 -18.9071 0.8837 4.6593 O 0 0 0 0 0 0 -18.8419 -0.3441 3.9495 C 0 0 0 0 0 0 -19.1980 3.2299 5.8947 O 0 0 0 0 0 0 -19.4028 4.4737 6.5469 C 0 0 0 0 0 0 -3.9153 1.8680 -1.7000 H 0 0 0 0 0 0 -5.4071 2.4425 -2.4264 H 0 0 0 0 0 0 -4.1368 3.5879 -2.0291 H 0 0 0 0 0 0 -4.9022 3.3036 1.7500 H 0 0 0 0 0 0 -2.5388 3.8319 2.9937 H 0 0 0 0 0 0 0.0332 3.9810 2.0460 H 0 0 0 0 0 0 -0.2180 3.4464 -0.6471 H 0 0 0 0 0 0 -6.9168 2.9040 0.9835 H 0 0 0 0 0 0 -8.9745 2.5456 0.4206 H 0 0 0 0 0 0 -11.8806 2.6155 -1.3719 H 0 0 0 0 0 0 -11.5359 1.0065 -0.7665 H 0 0 0 0 0 0 -13.3916 1.9072 4.8377 H 0 0 0 0 0 0 -12.3941 3.0822 6.7824 H 0 0 0 0 0 0 -11.5027 5.3917 6.5250 H 0 0 0 0 0 0 -11.6100 6.5284 4.3132 H 0 0 0 0 0 0 -12.6070 5.3634 2.3606 H 0 0 0 0 0 0 -15.5226 4.8017 3.5965 H 0 0 0 0 0 0 -17.3357 5.1337 5.1961 H 0 0 0 0 0 0 -16.7873 0.7582 2.9146 H 0 0 0 0 0 0 -17.9056 -0.8682 4.1450 H 0 0 0 0 0 0 -19.6553 -0.9913 4.2773 H 0 0 0 0 0 0 -18.9553 -0.1916 2.8753 H 0 0 0 0 0 0 -20.2710 4.3964 7.2012 H 0 0 0 0 0 0 -18.5470 4.7449 7.1664 H 0 0 0 0 0 0 -19.6008 5.2720 5.8304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984564 > 27.4062 > 8.02988e-05 > 1 $$$$ ZINC03984587 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.5355 7.1397 2.0525 C 0 0 0 0 0 0 -2.2538 7.8502 0.7456 C 0 0 0 0 0 0 -1.1086 8.6625 0.6245 C 0 0 0 0 0 0 -0.8356 9.3244 -0.5872 C 0 0 0 0 0 0 -1.7049 9.1717 -1.6881 C 0 0 0 0 0 0 -2.8502 8.3556 -1.5675 C 0 0 0 0 0 0 -3.1271 7.7020 -0.3516 C 0 0 0 0 0 0 -1.4425 9.8486 -2.9003 N 0 0 0 0 0 0 -2.2271 10.7526 -3.5192 C 0 0 0 0 0 0 -1.6728 11.1364 -4.6777 N 0 0 0 0 0 0 -0.4758 10.4432 -4.7984 N 0 0 0 0 0 0 -0.3873 9.6772 -3.7107 C 0 0 0 0 0 0 0.9412 8.5638 -3.3955 S 0 0 0 0 0 0 0.6433 7.4669 -4.8142 C 0 0 0 0 0 0 -0.6534 6.6690 -4.6873 C 0 0 0 0 0 0 -1.4383 6.6102 -5.6305 O 0 0 0 0 0 0 -0.8662 6.0553 -3.5152 N 0 0 0 0 0 0 -1.9348 5.2676 -3.2506 N 0 0 0 0 0 0 -2.0604 4.6820 -2.1087 C 0 0 0 0 0 0 -1.2094 4.7020 -0.9170 C 0 0 0 0 0 0 -1.6492 3.9741 0.1382 C 0 0 0 0 0 0 -1.0118 3.7636 1.4521 C 0 0 0 0 0 0 0.3874 3.6615 1.6274 C 0 0 0 0 0 0 0.9395 3.4835 2.9109 C 0 0 0 0 0 0 0.0986 3.4045 4.0362 C 0 0 0 0 0 0 -1.2958 3.4986 3.8738 C 0 0 0 0 0 0 -1.8447 3.6751 2.5889 C 0 0 0 0 0 0 0.2620 5.6214 -0.8347 Cl 0 0 0 0 0 0 -3.5121 11.2687 -3.0471 C 0 0 0 0 0 0 -3.6906 11.6707 -1.7059 C 0 0 0 0 0 0 -4.9389 12.1511 -1.2633 C 0 0 0 0 0 0 -6.0317 12.2411 -2.1609 C 0 0 0 0 0 0 -5.8443 11.8449 -3.4999 C 0 0 0 0 0 0 -4.5967 11.3646 -3.9426 C 0 0 0 0 0 0 -7.2850 12.6956 -1.8150 O 0 0 0 0 0 0 -7.4950 13.1314 -0.4800 C 0 0 0 0 0 0 -2.9065 7.8461 2.7953 H 0 0 0 0 0 0 -3.2794 6.3534 1.9244 H 0 0 0 0 0 0 -1.6249 6.6802 2.4394 H 0 0 0 0 0 0 -0.4330 8.7779 1.4602 H 0 0 0 0 0 0 0.0450 9.9458 -0.6682 H 0 0 0 0 0 0 -3.5218 8.2319 -2.4059 H 0 0 0 0 0 0 -4.0101 7.0852 -0.2688 H 0 0 0 0 0 0 1.4747 6.7687 -4.9051 H 0 0 0 0 0 0 0.6223 8.0544 -5.7332 H 0 0 0 0 0 0 -0.1993 6.1636 -2.7595 H 0 0 0 0 0 0 -2.9460 4.0583 -1.9819 H 0 0 0 0 0 0 -2.5830 3.4363 0.0438 H 0 0 0 0 0 0 1.0539 3.6977 0.7794 H 0 0 0 0 0 0 2.0104 3.4040 3.0300 H 0 0 0 0 0 0 0.5225 3.2677 5.0207 H 0 0 0 0 0 0 -1.9447 3.4354 4.7354 H 0 0 0 0 0 0 -2.9171 3.7506 2.4823 H 0 0 0 0 0 0 -2.8673 11.6136 -1.0091 H 0 0 0 0 0 0 -5.0311 12.4451 -0.2292 H 0 0 0 0 0 0 -6.6682 11.9128 -4.1953 H 0 0 0 0 0 0 -4.4695 11.0670 -4.9741 H 0 0 0 0 0 0 -7.3373 12.3213 0.2331 H 0 0 0 0 0 0 -6.8438 13.9691 -0.2270 H 0 0 0 0 0 0 -8.5251 13.4704 -0.3705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 12 1 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 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 44 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 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC03984587 > 25.2795 > 7.81305e-05 > 1 $$$$ ZINC03984590 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.0191 2.9983 -4.1871 C 0 0 0 0 0 0 -0.6052 1.9426 -5.2313 C 0 0 0 0 0 0 0.9217 2.0542 -5.4326 C 0 0 0 0 0 0 -1.2811 2.2630 -6.5790 C 0 0 0 0 0 0 -1.0465 0.5477 -4.7534 C 0 0 0 0 0 0 -2.4194 0.2944 -4.5234 C 0 0 0 0 0 0 -2.8619 -0.9661 -4.0802 C 0 0 0 0 0 0 -1.9373 -2.0036 -3.8476 C 0 0 0 0 0 0 -0.5688 -1.7674 -4.0853 C 0 0 0 0 0 0 -0.1261 -0.5066 -4.5317 C 0 0 0 0 0 0 -2.3705 -3.3135 -3.3661 C 0 0 0 0 0 0 -2.0025 -4.4616 -3.9546 N 0 0 0 0 0 0 -2.5561 -5.4909 -3.2031 N 0 0 0 0 0 0 -3.2117 -4.8993 -2.2021 C 0 0 0 0 0 0 -3.1192 -3.5636 -2.2758 N 0 0 0 0 0 0 -3.6334 -2.6214 -1.3595 C 0 0 0 0 0 0 -2.8819 -2.2699 -0.2177 C 0 0 0 0 0 0 -3.3902 -1.3263 0.6974 C 0 0 0 0 0 0 -4.6445 -0.7275 0.4685 C 0 0 0 0 0 0 -5.3898 -1.0703 -0.6742 C 0 0 0 0 0 0 -4.8916 -2.0236 -1.5836 C 0 0 0 0 0 0 -4.0336 -5.7805 -0.9156 S 0 0 0 0 0 0 -5.3305 -6.5243 -1.9491 C 0 0 0 0 0 0 -6.3489 -5.4885 -2.4128 C 0 0 0 0 0 0 -6.4840 -5.2521 -3.6114 O 0 0 0 0 0 0 -7.0293 -4.8670 -1.4399 N 0 0 0 0 0 0 -7.8230 -3.7888 -1.6255 N 0 0 0 0 0 0 -8.1957 -3.0664 -0.6183 C 0 0 0 0 0 0 -7.8040 -3.2012 0.8125 C 0 0 0 0 0 0 -6.5326 -3.6806 1.2191 C 0 0 0 0 0 0 -6.1955 -3.7930 2.5804 C 0 0 0 0 0 0 -7.1224 -3.4103 3.5640 C 0 0 0 0 0 0 -8.3701 -2.8883 3.1797 C 0 0 0 0 0 0 -8.7084 -2.7604 1.8127 C 0 0 0 0 0 0 -9.9097 -2.1985 1.4425 O 0 0 0 0 0 0 -10.1678 -0.8829 1.9540 C 0 0 0 0 0 0 -9.1328 0.1671 1.5056 C 0 0 0 0 0 0 -8.6384 0.0586 0.3605 O 0 0 0 0 0 0 -0.5732 2.7844 -3.2149 H 0 0 0 0 0 0 -0.7017 3.9989 -4.4815 H 0 0 0 0 0 0 -2.0993 3.0354 -4.0454 H 0 0 0 0 0 0 1.2807 1.3511 -6.1850 H 0 0 0 0 0 0 1.2043 3.0521 -5.7693 H 0 0 0 0 0 0 1.4640 1.8663 -4.5052 H 0 0 0 0 0 0 -2.3680 2.2821 -6.4988 H 0 0 0 0 0 0 -0.9723 3.2370 -6.9595 H 0 0 0 0 0 0 -1.0244 1.5181 -7.3331 H 0 0 0 0 0 0 -3.1541 1.0696 -4.6836 H 0 0 0 0 0 0 -3.9173 -1.1313 -3.9239 H 0 0 0 0 0 0 0.1447 -2.5620 -3.9203 H 0 0 0 0 0 0 0.9320 -0.3773 -4.6942 H 0 0 0 0 0 0 -1.9180 -2.7230 -0.0390 H 0 0 0 0 0 0 -2.8237 -1.0595 1.5771 H 0 0 0 0 0 0 -5.0559 -0.0113 1.1681 H 0 0 0 0 0 0 -6.3618 -0.6157 -0.8287 H 0 0 0 0 0 0 -5.4876 -2.2938 -2.4446 H 0 0 0 0 0 0 -4.8802 -7.0120 -2.8147 H 0 0 0 0 0 0 -5.8452 -7.2976 -1.3800 H 0 0 0 0 0 0 -6.8450 -5.0948 -0.4742 H 0 0 0 0 0 0 -8.8852 -2.2502 -0.8404 H 0 0 0 0 0 0 -5.7716 -3.9139 0.4933 H 0 0 0 0 0 0 -5.2161 -4.1474 2.8659 H 0 0 0 0 0 0 -6.8672 -3.4804 4.6108 H 0 0 0 0 0 0 -9.0628 -2.5637 3.9407 H 0 0 0 0 0 0 -11.1395 -0.5636 1.5793 H 0 0 0 0 0 0 -10.2485 -0.8869 3.0407 H 0 0 0 0 0 0 -8.8448 1.0609 2.3311 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 22 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03984590 > 33.0476 > 0.000117127 > 1 $$$$ ZINC03984599 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.9205 13.9879 -4.0592 C 0 0 0 0 0 0 0.3579 13.9278 -3.2218 C 0 0 0 0 0 0 0.0194 13.4441 -1.9306 O 0 0 0 0 0 0 1.0349 13.2292 -1.0255 C 0 0 0 0 0 0 0.6729 12.6520 0.2076 C 0 0 0 0 0 0 1.6443 12.3687 1.1845 C 0 0 0 0 0 0 2.9990 12.6708 0.9376 C 0 0 0 0 0 0 3.3726 13.2658 -0.2843 C 0 0 0 0 0 0 2.3969 13.5428 -1.2618 C 0 0 0 0 0 0 3.9762 12.3648 1.9085 N 0 0 0 0 0 0 4.6862 13.2197 2.6692 C 0 0 0 0 0 0 5.5382 12.5413 3.4527 N 0 0 0 0 0 0 5.3572 11.1916 3.1735 N 0 0 0 0 0 0 4.4155 11.1406 2.2307 C 0 0 0 0 0 0 3.8193 9.6728 1.4656 S 0 0 0 0 0 0 3.9600 8.5331 2.8856 C 0 0 0 0 0 0 3.0361 7.3175 2.7928 C 0 0 0 0 0 0 3.1681 6.3818 3.5779 O 0 0 0 0 0 0 2.0973 7.3530 1.8358 N 0 0 0 0 0 0 1.1456 6.4079 1.6216 N 0 0 0 0 0 0 0.2818 6.5946 0.6819 C 0 0 0 0 0 0 0.2829 7.7315 -0.2726 C 0 0 0 0 0 0 -0.8149 8.6395 -0.3349 C 0 0 0 0 0 0 -1.9467 8.5233 0.5147 C 0 0 0 0 0 0 -3.0099 9.4429 0.4335 C 0 0 0 0 0 0 -2.9634 10.4959 -0.4962 C 0 0 0 0 0 0 -1.8510 10.6292 -1.3450 C 0 0 0 0 0 0 -0.7820 9.7129 -1.2668 C 0 0 0 0 0 0 0.3234 9.8815 -2.1210 C 0 0 0 0 0 0 1.4022 8.9860 -2.0621 C 0 0 0 0 0 0 1.3859 7.9155 -1.1519 C 0 0 0 0 0 0 2.4650 7.0743 -1.1464 O 0 0 0 0 0 0 4.5961 14.6807 2.6696 C 0 0 0 0 0 0 3.3470 15.3407 2.6273 C 0 0 0 0 0 0 3.2848 16.7481 2.6151 C 0 0 0 0 0 0 4.4708 17.5061 2.6500 C 0 0 0 0 0 0 5.7189 16.8564 2.7006 C 0 0 0 0 0 0 5.7801 15.4490 2.7115 C 0 0 0 0 0 0 -0.7130 14.3598 -5.0626 H 0 0 0 0 0 0 -1.3719 13.0002 -4.1544 H 0 0 0 0 0 0 -1.6557 14.6500 -3.6014 H 0 0 0 0 0 0 0.8005 14.9226 -3.1507 H 0 0 0 0 0 0 1.0785 13.2645 -3.7030 H 0 0 0 0 0 0 -0.3625 12.4092 0.3983 H 0 0 0 0 0 0 1.3449 11.9117 2.1167 H 0 0 0 0 0 0 4.4085 13.5032 -0.4803 H 0 0 0 0 0 0 2.7213 13.9929 -2.1874 H 0 0 0 0 0 0 3.7081 9.0628 3.8048 H 0 0 0 0 0 0 4.9940 8.2011 2.9823 H 0 0 0 0 0 0 2.0865 8.1582 1.2213 H 0 0 0 0 0 0 -0.5235 5.8666 0.5789 H 0 0 0 0 0 0 -2.0240 7.7346 1.2484 H 0 0 0 0 0 0 -3.8633 9.3398 1.0886 H 0 0 0 0 0 0 -3.7784 11.2028 -0.5576 H 0 0 0 0 0 0 -1.8176 11.4468 -2.0513 H 0 0 0 0 0 0 0.3518 10.7032 -2.8221 H 0 0 0 0 0 0 2.2488 9.1202 -2.7199 H 0 0 0 0 0 0 2.4230 6.4083 -0.4706 H 0 0 0 0 0 0 2.4293 14.7721 2.6114 H 0 0 0 0 0 0 2.3264 17.2462 2.5831 H 0 0 0 0 0 0 4.4234 18.5858 2.6438 H 0 0 0 0 0 0 6.6301 17.4363 2.7341 H 0 0 0 0 0 0 6.7400 14.9532 2.7540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 31 2 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 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 29 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 32 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03984599 > 38.5071 > 0.000153645 > 1 $$$$ ZINC03984600 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 10.7425 -15.2231 -2.8289 C 0 0 0 0 0 0 9.5138 -15.4887 -2.1685 O 0 0 0 0 0 0 8.8824 -14.4470 -1.5258 C 0 0 0 0 0 0 7.6757 -14.7450 -0.8629 C 0 0 0 0 0 0 6.9599 -13.7418 -0.1814 C 0 0 0 0 0 0 7.4399 -12.4161 -0.1547 C 0 0 0 0 0 0 8.6530 -12.1129 -0.8100 C 0 0 0 0 0 0 9.3687 -13.1166 -1.4922 C 0 0 0 0 0 0 6.6745 -11.3841 0.5469 C 0 0 0 0 0 0 6.1113 -11.5874 1.7461 N 0 0 0 0 0 0 5.4671 -10.4075 2.0924 N 0 0 0 0 0 0 5.6691 -9.5660 1.0763 C 0 0 0 0 0 0 6.4113 -10.1355 0.1145 N 0 0 0 0 0 0 6.7881 -9.5560 -1.1172 C 0 0 0 0 0 0 6.2599 -10.0603 -2.3251 C 0 0 0 0 0 0 6.6446 -9.4906 -3.5543 C 0 0 0 0 0 0 7.5560 -8.4170 -3.5798 C 0 0 0 0 0 0 8.0847 -7.9124 -2.3757 C 0 0 0 0 0 0 7.7029 -8.4809 -1.1451 C 0 0 0 0 0 0 5.0382 -7.9203 0.9753 S 0 0 0 0 0 0 4.0323 -7.9001 2.5019 C 0 0 0 0 0 0 3.2573 -6.6033 2.7376 C 0 0 0 0 0 0 2.6016 -6.4641 3.7676 O 0 0 0 0 0 0 3.3358 -5.6644 1.7847 N 0 0 0 0 0 0 2.7067 -4.4638 1.8229 N 0 0 0 0 0 0 2.8830 -3.6431 0.8482 C 0 0 0 0 0 0 3.6944 -3.8589 -0.3413 C 0 0 0 0 0 0 3.9586 -2.8849 -1.2396 C 0 0 0 0 0 0 3.5952 -1.4523 -1.1931 C 0 0 0 0 0 0 3.9442 -0.6967 -0.0490 C 0 0 0 0 0 0 3.6541 0.6774 0.0294 C 0 0 0 0 0 0 3.0184 1.3204 -1.0456 C 0 0 0 0 0 0 2.6754 0.5840 -2.1943 C 0 0 0 0 0 0 2.9507 -0.8006 -2.2845 C 0 0 0 0 0 0 2.5552 -1.5154 -3.5165 N 0 3 0 0 0 0 2.6744 -0.9157 -4.5804 O 0 0 0 0 0 0 2.0993 -2.6504 -3.4245 O 0 5 0 0 0 0 11.1155 -16.1436 -3.2779 H 0 0 0 0 0 0 10.6150 -14.4940 -3.6301 H 0 0 0 0 0 0 11.5012 -14.8661 -2.1311 H 0 0 0 0 0 0 7.2972 -15.7567 -0.8767 H 0 0 0 0 0 0 6.0376 -13.9904 0.3245 H 0 0 0 0 0 0 9.0451 -11.1070 -0.7898 H 0 0 0 0 0 0 10.2901 -12.8397 -1.9808 H 0 0 0 0 0 0 5.5618 -10.8855 -2.3141 H 0 0 0 0 0 0 6.2397 -9.8779 -4.4784 H 0 0 0 0 0 0 7.8492 -7.9802 -4.5242 H 0 0 0 0 0 0 8.7834 -7.0883 -2.3964 H 0 0 0 0 0 0 8.1127 -8.0888 -0.2250 H 0 0 0 0 0 0 4.6795 -8.0737 3.3623 H 0 0 0 0 0 0 3.3147 -8.7207 2.4714 H 0 0 0 0 0 0 3.9036 -5.8472 0.9694 H 0 0 0 0 0 0 2.3745 -2.6793 0.8778 H 0 0 0 0 0 0 4.0859 -4.8443 -0.5424 H 0 0 0 0 0 0 4.5413 -3.1706 -2.1049 H 0 0 0 0 0 0 4.4570 -1.1695 0.7766 H 0 0 0 0 0 0 3.9284 1.2394 0.9112 H 0 0 0 0 0 0 2.7979 2.3773 -0.9924 H 0 0 0 0 0 0 2.1885 1.0839 -3.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 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 49 1 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03984600 > 45.8443 > 6.00954e-05 > 1 $$$$ ZINC03984601 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.1665 3.5717 -6.2911 C 0 0 0 0 0 0 0.5170 2.3096 -6.3357 O 0 0 0 0 0 0 -0.1519 1.8832 -5.2099 C 0 0 0 0 0 0 -0.7598 0.6141 -5.2726 C 0 0 0 0 0 0 -1.4656 0.0956 -4.1698 C 0 0 0 0 0 0 -1.5811 0.8467 -2.9802 C 0 0 0 0 0 0 -0.9686 2.1156 -2.9101 C 0 0 0 0 0 0 -0.2605 2.6331 -4.0128 C 0 0 0 0 0 0 -2.3204 0.3367 -1.8237 C 0 0 0 0 0 0 -1.8799 0.4730 -0.5651 N 0 0 0 0 0 0 -2.8306 -0.1127 0.2592 N 0 0 0 0 0 0 -3.7947 -0.5578 -0.5491 C 0 0 0 0 0 0 -3.5084 -0.2996 -1.8343 N 0 0 0 0 0 0 -4.3166 -0.5922 -2.9549 C 0 0 0 0 0 0 -4.9060 0.4566 -3.6930 C 0 0 0 0 0 0 -5.7002 0.1655 -4.8190 C 0 0 0 0 0 0 -5.9078 -1.1719 -5.2094 C 0 0 0 0 0 0 -5.3208 -2.2201 -4.4741 C 0 0 0 0 0 0 -4.5252 -1.9321 -3.3482 C 0 0 0 0 0 0 -5.2759 -1.3617 -0.0219 S 0 0 0 0 0 0 -4.9739 -1.3732 1.7811 C 0 0 0 0 0 0 -6.0938 -2.0023 2.6101 C 0 0 0 0 0 0 -5.9191 -2.2118 3.8081 O 0 0 0 0 0 0 -7.2347 -2.2965 1.9700 N 0 0 0 0 0 0 -8.3268 -2.8454 2.5538 N 0 0 0 0 0 0 -9.3213 -3.1048 1.7874 C 0 0 0 0 0 0 -10.5588 -3.6751 2.2656 C 0 0 0 0 0 0 -11.5598 -4.0660 1.4470 C 0 0 0 0 0 0 -11.5860 -4.0891 -0.0307 C 0 0 0 0 0 0 -10.5740 -4.8023 -0.7151 C 0 0 0 0 0 0 -10.5730 -4.8920 -2.1189 C 0 0 0 0 0 0 -11.5962 -4.2770 -2.8596 C 0 0 0 0 0 0 -12.6154 -3.5740 -2.1908 C 0 0 0 0 0 0 -12.6243 -3.4657 -0.7806 C 0 0 0 0 0 0 -13.7159 -2.7020 -0.1418 N 0 3 0 0 0 0 -14.8383 -2.8096 -0.6258 O 0 0 0 0 0 0 -13.4496 -1.9691 0.8046 O 0 5 0 0 0 0 1.6569 3.7577 -7.2465 H 0 0 0 0 0 0 0.4543 4.3808 -6.1235 H 0 0 0 0 0 0 1.9339 3.5982 -5.5163 H 0 0 0 0 0 0 -0.6787 0.0316 -6.1787 H 0 0 0 0 0 0 -1.9121 -0.8846 -4.2436 H 0 0 0 0 0 0 -1.0417 2.6957 -2.0009 H 0 0 0 0 0 0 0.1912 3.6080 -3.9126 H 0 0 0 0 0 0 -4.7479 1.4856 -3.4024 H 0 0 0 0 0 0 -6.1485 0.9695 -5.3852 H 0 0 0 0 0 0 -6.5164 -1.3932 -6.0749 H 0 0 0 0 0 0 -5.4793 -3.2457 -4.7753 H 0 0 0 0 0 0 -4.0759 -2.7411 -2.7899 H 0 0 0 0 0 0 -4.0497 -1.9143 1.9874 H 0 0 0 0 0 0 -4.8295 -0.3503 2.1306 H 0 0 0 0 0 0 -7.2900 -2.1024 0.9800 H 0 0 0 0 0 0 -9.2902 -2.8935 0.7177 H 0 0 0 0 0 0 -10.6851 -3.7655 3.3354 H 0 0 0 0 0 0 -12.4553 -4.4440 1.9212 H 0 0 0 0 0 0 -9.7971 -5.3054 -0.1567 H 0 0 0 0 0 0 -9.7943 -5.4445 -2.6258 H 0 0 0 0 0 0 -11.6050 -4.3493 -3.9380 H 0 0 0 0 0 0 -13.4028 -3.1053 -2.7640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 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 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 49 1 0 0 0 20 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 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 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 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03984601 > 46.8881 > 0.000125258 > 1 $$$$ ZINC03984610 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 2.1545 0.8123 -5.6298 C 0 0 0 0 0 0 1.6370 0.3993 -7.0218 C 0 0 0 0 0 0 2.6049 -0.6630 -7.5866 C 0 0 0 0 0 0 1.6753 1.6178 -7.9652 C 0 0 0 0 0 0 0.1903 -0.1122 -6.8998 C 0 0 0 0 0 0 -0.8125 0.7501 -6.3981 C 0 0 0 0 0 0 -2.1443 0.3149 -6.2615 C 0 0 0 0 0 0 -2.5068 -1.0008 -6.6184 C 0 0 0 0 0 0 -1.5157 -1.8642 -7.1282 C 0 0 0 0 0 0 -0.1836 -1.4280 -7.2675 C 0 0 0 0 0 0 -3.8800 -1.4879 -6.4652 C 0 0 0 0 0 0 -4.4686 -2.2952 -7.3622 N 0 0 0 0 0 0 -5.7425 -2.5724 -6.8808 N 0 0 0 0 0 0 -5.8414 -1.9239 -5.7175 C 0 0 0 0 0 0 -4.7227 -1.2401 -5.4443 N 0 0 0 0 0 0 -4.4760 -0.4865 -4.2785 C 0 0 0 0 0 0 -3.6149 -0.9929 -3.2829 C 0 0 0 0 0 0 -3.4011 -0.2545 -2.1049 C 0 0 0 0 0 0 -4.0393 0.9862 -1.9218 C 0 0 0 0 0 0 -4.8907 1.4986 -2.9190 C 0 0 0 0 0 0 -5.1103 0.7624 -4.0990 C 0 0 0 0 0 0 -7.2406 -1.9624 -4.6473 S 0 0 0 0 0 0 -7.8869 -3.5992 -5.1083 C 0 0 0 0 0 0 -8.8742 -4.1656 -4.0933 C 0 0 0 0 0 0 -9.8846 -4.7496 -4.4844 O 0 0 0 0 0 0 -8.5597 -4.0077 -2.7983 N 0 0 0 0 0 0 -9.2971 -4.4864 -1.7651 N 0 0 0 0 0 0 -8.8796 -4.3317 -0.5547 C 0 0 0 0 0 0 -7.6796 -3.5885 -0.1266 C 0 0 0 0 0 0 -6.7929 -4.2020 0.7827 C 0 0 0 0 0 0 -5.6530 -3.5128 1.2411 C 0 0 0 0 0 0 -5.3904 -2.1938 0.8138 C 0 0 0 0 0 0 -6.2802 -1.5791 -0.0943 C 0 0 0 0 0 0 -7.4172 -2.2692 -0.5635 C 0 0 0 0 0 0 -4.1853 -1.4547 1.3311 C 0 0 0 0 0 0 -4.0534 -0.2432 1.0485 O 0 0 0 0 0 0 2.1181 -0.0266 -4.9335 H 0 0 0 0 0 0 3.1875 1.1584 -5.6728 H 0 0 0 0 0 0 1.5653 1.6189 -5.1937 H 0 0 0 0 0 0 2.3121 -0.9834 -8.5871 H 0 0 0 0 0 0 3.6205 -0.2731 -7.6618 H 0 0 0 0 0 0 2.6507 -1.5453 -6.9469 H 0 0 0 0 0 0 1.0751 2.4466 -7.5903 H 0 0 0 0 0 0 2.6915 1.9917 -8.0927 H 0 0 0 0 0 0 1.2930 1.3600 -8.9535 H 0 0 0 0 0 0 -0.5674 1.7597 -6.1044 H 0 0 0 0 0 0 -2.8837 1.0008 -5.8763 H 0 0 0 0 0 0 -1.7803 -2.8738 -7.4090 H 0 0 0 0 0 0 0.5341 -2.1328 -7.6562 H 0 0 0 0 0 0 -3.1337 -1.9528 -3.4001 H 0 0 0 0 0 0 -2.7765 -0.6471 -1.3125 H 0 0 0 0 0 0 -3.8910 1.5174 -0.9902 H 0 0 0 0 0 0 -5.3884 2.4441 -2.7630 H 0 0 0 0 0 0 -5.7793 1.1494 -4.8533 H 0 0 0 0 0 0 -8.3608 -3.5359 -6.0883 H 0 0 0 0 0 0 -7.0619 -4.3066 -5.1959 H 0 0 0 0 0 0 -7.7168 -3.5076 -2.5465 H 0 0 0 0 0 0 -9.4570 -4.8105 0.2366 H 0 0 0 0 0 0 -6.9763 -5.2060 1.1359 H 0 0 0 0 0 0 -4.9717 -3.9816 1.9375 H 0 0 0 0 0 0 -6.0798 -0.5669 -0.4175 H 0 0 0 0 0 0 -8.0946 -1.7669 -1.2387 H 0 0 0 0 0 0 -3.3523 -2.0799 2.0235 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 22 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03984610 > 17.1762 > 9.76916e-05 > 1 $$$$ ZINC03984626 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.0619 4.2287 -6.1807 C 0 0 0 0 0 0 -1.7100 2.8623 -6.1030 C 0 0 0 0 0 0 -2.6698 2.4777 -7.0613 C 0 0 0 0 0 0 -3.2724 1.2067 -6.9864 C 0 0 0 0 0 0 -2.9234 0.3090 -5.9551 C 0 0 0 0 0 0 -1.9540 0.6955 -5.0032 C 0 0 0 0 0 0 -1.3514 1.9665 -5.0753 C 0 0 0 0 0 0 -3.5729 -1.0008 -5.8891 C 0 0 0 0 0 0 -3.7733 -1.7669 -6.9722 N 0 0 0 0 0 0 -4.4214 -2.9159 -6.5357 N 0 0 0 0 0 0 -4.5792 -2.7664 -5.2190 C 0 0 0 0 0 0 -4.0568 -1.6088 -4.7892 N 0 0 0 0 0 0 -4.0706 -1.1114 -3.4679 C 0 0 0 0 0 0 -3.3226 -1.7571 -2.4604 C 0 0 0 0 0 0 -3.3391 -1.2607 -1.1434 C 0 0 0 0 0 0 -4.0985 -0.1159 -0.8277 C 0 0 0 0 0 0 -4.8380 0.5353 -1.8367 C 0 0 0 0 0 0 -4.8275 0.0370 -3.1535 C 0 0 0 0 0 0 -4.1541 0.3769 0.6036 C 0 0 0 0 0 0 -5.3887 -3.9386 -4.1823 S 0 0 0 0 0 0 -7.0565 -3.7173 -4.8654 C 0 0 0 0 0 0 -7.6198 -2.3278 -4.5791 C 0 0 0 0 0 0 -7.8183 -1.5412 -5.5035 O 0 0 0 0 0 0 -7.8459 -2.0338 -3.2911 N 0 0 0 0 0 0 -8.3154 -0.8410 -2.8503 N 0 0 0 0 0 0 -8.3923 -0.5991 -1.5848 C 0 0 0 0 0 0 -7.9066 -1.4427 -0.4718 C 0 0 0 0 0 0 -8.6404 -1.4467 0.7340 C 0 0 0 0 0 0 -8.1915 -2.1913 1.8432 C 0 0 0 0 0 0 -6.9958 -2.9371 1.7708 C 0 0 0 0 0 0 -6.2622 -2.9358 0.5665 C 0 0 0 0 0 0 -6.7099 -2.1939 -0.5430 C 0 0 0 0 0 0 -6.5003 -3.7068 2.9646 C 0 0 0 0 0 0 -5.4200 -4.3301 2.8664 O 0 0 0 0 0 0 -1.7373 4.9547 -6.6343 H 0 0 0 0 0 0 -0.7982 4.5908 -5.1866 H 0 0 0 0 0 0 -0.1539 4.1800 -6.7820 H 0 0 0 0 0 0 -2.9504 3.1528 -7.8567 H 0 0 0 0 0 0 -4.0104 0.9151 -7.7207 H 0 0 0 0 0 0 -1.6686 0.0175 -4.2123 H 0 0 0 0 0 0 -0.6144 2.2479 -4.3370 H 0 0 0 0 0 0 -2.7474 -2.6433 -2.6875 H 0 0 0 0 0 0 -2.7884 -1.7762 -0.3686 H 0 0 0 0 0 0 -5.4362 1.4034 -1.6013 H 0 0 0 0 0 0 -5.4145 0.5294 -3.9164 H 0 0 0 0 0 0 -4.8338 -0.2473 1.1864 H 0 0 0 0 0 0 -3.1688 0.3289 1.0676 H 0 0 0 0 0 0 -4.5060 1.4071 0.6573 H 0 0 0 0 0 0 -7.0333 -3.8868 -5.9426 H 0 0 0 0 0 0 -7.7212 -4.4682 -4.4394 H 0 0 0 0 0 0 -7.6262 -2.7102 -2.5713 H 0 0 0 0 0 0 -8.8766 0.3339 -1.2953 H 0 0 0 0 0 0 -9.5525 -0.8757 0.8240 H 0 0 0 0 0 0 -8.7514 -2.1914 2.7681 H 0 0 0 0 0 0 -5.3383 -3.4949 0.5144 H 0 0 0 0 0 0 -6.0914 -2.1782 -1.4268 H 0 0 0 0 0 0 -7.1819 -3.6871 4.0133 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03984626 > 16.386 > 8.46997e-05 > 1 $$$$ ZINC03984636 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.6068 2.1009 -5.1867 C 0 0 0 0 0 0 1.2900 1.3221 -6.4786 C 0 0 0 0 0 0 2.4007 0.2675 -6.6753 C 0 0 0 0 0 0 1.3381 2.2840 -7.6821 C 0 0 0 0 0 0 -0.1143 0.7011 -6.3712 C 0 0 0 0 0 0 -1.2359 1.5440 -6.1903 C 0 0 0 0 0 0 -2.5340 1.0117 -6.0737 C 0 0 0 0 0 0 -2.7421 -0.3821 -6.1296 C 0 0 0 0 0 0 -1.6319 -1.2294 -6.3202 C 0 0 0 0 0 0 -0.3334 -0.6968 -6.4388 C 0 0 0 0 0 0 -4.0781 -0.9635 -5.9860 C 0 0 0 0 0 0 -4.5109 -1.9878 -6.7379 N 0 0 0 0 0 0 -5.7986 -2.2860 -6.3090 N 0 0 0 0 0 0 -6.0595 -1.4315 -5.3162 C 0 0 0 0 0 0 -5.0318 -0.5977 -5.1086 N 0 0 0 0 0 0 -4.9595 0.4055 -4.1201 C 0 0 0 0 0 0 -4.1657 0.2108 -2.9731 C 0 0 0 0 0 0 -4.1116 1.2051 -1.9799 C 0 0 0 0 0 0 -4.8549 2.4029 -2.1161 C 0 0 0 0 0 0 -5.6287 2.5952 -3.2777 C 0 0 0 0 0 0 -5.6887 1.6029 -4.2745 C 0 0 0 0 0 0 -4.8691 3.4082 -1.1759 O 0 0 0 0 0 0 -4.4508 3.0661 0.1414 C 0 0 0 0 0 0 -7.5454 -1.3886 -4.3699 S 0 0 0 0 0 0 -8.1295 -3.0835 -4.6818 C 0 0 0 0 0 0 -9.1762 -3.5372 -3.6711 C 0 0 0 0 0 0 -10.2266 -4.0489 -4.0581 O 0 0 0 0 0 0 -8.8640 -3.3556 -2.3795 N 0 0 0 0 0 0 -9.6604 -3.6899 -1.3337 N 0 0 0 0 0 0 -9.2310 -3.5117 -0.1304 C 0 0 0 0 0 0 -7.9465 -2.8964 0.2549 C 0 0 0 0 0 0 -7.1263 -3.5662 1.1865 C 0 0 0 0 0 0 -5.8947 -3.0077 1.5810 C 0 0 0 0 0 0 -5.4692 -1.7657 1.0632 C 0 0 0 0 0 0 -6.2981 -1.0887 0.1415 C 0 0 0 0 0 0 -7.5289 -1.6469 -0.2601 C 0 0 0 0 0 0 -4.1552 -1.1729 1.4966 C 0 0 0 0 0 0 -3.8284 -0.0486 1.0571 O 0 0 0 0 0 0 1.5581 1.4479 -4.3141 H 0 0 0 0 0 0 2.6062 2.5356 -5.2155 H 0 0 0 0 0 0 0.9070 2.9189 -5.0164 H 0 0 0 0 0 0 2.2530 -0.3076 -7.5901 H 0 0 0 0 0 0 3.3828 0.7354 -6.7483 H 0 0 0 0 0 0 2.4440 -0.4309 -5.8384 H 0 0 0 0 0 0 0.6328 3.1082 -7.5778 H 0 0 0 0 0 0 2.3284 2.7243 -7.8013 H 0 0 0 0 0 0 1.0957 1.7633 -8.6093 H 0 0 0 0 0 0 -1.1097 2.6145 -6.1309 H 0 0 0 0 0 0 -3.3679 1.6832 -5.9367 H 0 0 0 0 0 0 -1.7787 -2.2993 -6.3667 H 0 0 0 0 0 0 0.4801 -1.3918 -6.5738 H 0 0 0 0 0 0 -3.6030 -0.7012 -2.8322 H 0 0 0 0 0 0 -3.4990 1.0157 -1.1103 H 0 0 0 0 0 0 -6.1957 3.5070 -3.3901 H 0 0 0 0 0 0 -6.3033 1.7599 -5.1486 H 0 0 0 0 0 0 -4.6286 3.9093 0.8079 H 0 0 0 0 0 0 -5.0172 2.2186 0.5296 H 0 0 0 0 0 0 -3.3857 2.8355 0.1845 H 0 0 0 0 0 0 -8.5338 -3.1473 -5.6924 H 0 0 0 0 0 0 -7.2923 -3.7797 -4.6248 H 0 0 0 0 0 0 -7.9796 -2.9280 -2.1377 H 0 0 0 0 0 0 -9.8625 -3.8661 0.6848 H 0 0 0 0 0 0 -7.4280 -4.5173 1.5997 H 0 0 0 0 0 0 -5.2614 -3.5230 2.2899 H 0 0 0 0 0 0 -5.9789 -0.1315 -0.2461 H 0 0 0 0 0 0 -8.1529 -1.0992 -0.9517 H 0 0 0 0 0 0 -3.4321 -1.8261 2.2799 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC03984636 > 11.5618 > 7.54768e-05 > 1 $$$$ ZINC03984641 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.8279 3.2366 -5.5229 C 0 0 0 0 0 0 -2.1137 2.6939 -5.2644 O 0 0 0 0 0 0 -2.1902 1.4059 -4.7816 C 0 0 0 0 0 0 -3.4766 0.9030 -4.5033 C 0 0 0 0 0 0 -3.6503 -0.4040 -4.0081 C 0 0 0 0 0 0 -2.5317 -1.2309 -3.7758 C 0 0 0 0 0 0 -1.2420 -0.7369 -4.0602 C 0 0 0 0 0 0 -1.0681 0.5699 -4.5573 C 0 0 0 0 0 0 -2.6810 -2.5883 -3.2535 C 0 0 0 0 0 0 -2.0857 -3.6488 -3.8195 N 0 0 0 0 0 0 -2.4021 -4.7506 -3.0350 N 0 0 0 0 0 0 -3.1575 -4.2836 -2.0385 C 0 0 0 0 0 0 -3.3500 -2.9607 -2.1463 N 0 0 0 0 0 0 -4.0422 -2.1247 -1.2444 C 0 0 0 0 0 0 -3.3698 -1.5916 -0.1237 C 0 0 0 0 0 0 -4.0576 -0.7560 0.7788 C 0 0 0 0 0 0 -5.4139 -0.4460 0.5585 C 0 0 0 0 0 0 -6.0821 -0.9692 -0.5633 C 0 0 0 0 0 0 -5.4019 -1.8160 -1.4602 C 0 0 0 0 0 0 -3.7590 -5.2837 -0.7178 S 0 0 0 0 0 0 -4.8875 -6.3059 -1.7101 C 0 0 0 0 0 0 -6.1053 -5.5146 -2.1739 C 0 0 0 0 0 0 -6.2957 -5.3251 -3.3734 O 0 0 0 0 0 0 -6.8930 -5.0384 -1.2001 N 0 0 0 0 0 0 -7.8968 -4.1530 -1.3876 N 0 0 0 0 0 0 -8.3966 -3.5066 -0.3838 C 0 0 0 0 0 0 -7.9601 -3.5303 1.0400 C 0 0 0 0 0 0 -6.6079 -3.7167 1.4250 C 0 0 0 0 0 0 -6.2299 -3.7322 2.7801 C 0 0 0 0 0 0 -7.1999 -3.5436 3.7785 C 0 0 0 0 0 0 -8.5377 -3.3097 3.4146 C 0 0 0 0 0 0 -8.9202 -3.2795 2.0537 C 0 0 0 0 0 0 -10.2206 -2.9949 1.7018 O 0 0 0 0 0 0 -10.7465 -1.7575 2.2031 C 0 0 0 0 0 0 -9.9666 -0.5168 1.7258 C 0 0 0 0 0 0 -9.4688 -0.5366 0.5771 O 0 0 0 0 0 0 -0.2185 3.2655 -4.6187 H 0 0 0 0 0 0 -0.3050 2.6708 -6.2950 H 0 0 0 0 0 0 -0.9356 4.2604 -5.8806 H 0 0 0 0 0 0 -4.3421 1.5273 -4.6723 H 0 0 0 0 0 0 -4.6484 -0.7677 -3.8161 H 0 0 0 0 0 0 -0.3816 -1.3694 -3.8953 H 0 0 0 0 0 0 -0.0631 0.9051 -4.7598 H 0 0 0 0 0 0 -2.3295 -1.8241 0.0495 H 0 0 0 0 0 0 -3.5514 -0.3523 1.6431 H 0 0 0 0 0 0 -5.9613 0.1822 1.2497 H 0 0 0 0 0 0 -7.1310 -0.7379 -0.7100 H 0 0 0 0 0 0 -5.9368 -2.2299 -2.3042 H 0 0 0 0 0 0 -4.3587 -6.7098 -2.5744 H 0 0 0 0 0 0 -5.2213 -7.1554 -1.1153 H 0 0 0 0 0 0 -6.6557 -5.2090 -0.2341 H 0 0 0 0 0 0 -9.2463 -2.8578 -0.6029 H 0 0 0 0 0 0 -5.8284 -3.7917 0.6853 H 0 0 0 0 0 0 -5.1920 -3.8621 3.0490 H 0 0 0 0 0 0 -6.9167 -3.5403 4.8205 H 0 0 0 0 0 0 -9.2704 -3.1299 4.1861 H 0 0 0 0 0 0 -11.7694 -1.6585 1.8419 H 0 0 0 0 0 0 -10.8084 -1.7633 3.2910 H 0 0 0 0 0 0 -9.8724 0.4326 2.5338 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 21 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 1 59 -1 M END > ZINC03984641 > 38.0561 > 9.67103e-05 > 1 $$$$ ZINC03984655 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.2524 3.0204 -7.1247 C 0 0 0 0 0 0 2.8162 1.9279 -6.1712 C 0 0 0 0 0 0 2.4207 0.6695 -6.6683 C 0 0 0 0 0 0 1.9968 -0.3386 -5.7806 C 0 0 0 0 0 0 1.9608 -0.0995 -4.3904 C 0 0 0 0 0 0 2.3667 1.1603 -3.8969 C 0 0 0 0 0 0 2.7888 2.1705 -4.7829 C 0 0 0 0 0 0 1.4946 -1.1562 -3.4919 C 0 0 0 0 0 0 1.8811 -2.4356 -3.6139 N 0 0 0 0 0 0 1.2300 -3.1490 -2.6153 N 0 0 0 0 0 0 0.4824 -2.2580 -1.9614 C 0 0 0 0 0 0 0.6436 -1.0223 -2.4566 N 0 0 0 0 0 0 0.0222 0.1611 -2.0025 C 0 0 0 0 0 0 -0.9494 0.8098 -2.7918 C 0 0 0 0 0 0 -1.5619 1.9916 -2.3294 C 0 0 0 0 0 0 -1.2018 2.5410 -1.0734 C 0 0 0 0 0 0 -0.2147 1.8954 -0.3036 C 0 0 0 0 0 0 0.3912 0.7092 -0.7570 C 0 0 0 0 0 0 -1.7582 3.6811 -0.5407 O 0 0 0 0 0 0 -2.9983 4.1143 -1.0900 C 0 0 0 0 0 0 -0.5876 -2.6614 -0.6165 S 0 0 0 0 0 0 -1.6335 -3.8536 -1.5116 C 0 0 0 0 0 0 -2.3695 -3.2154 -2.6878 C 0 0 0 0 0 0 -2.2068 -3.6534 -3.8245 O 0 0 0 0 0 0 -3.1583 -2.1738 -2.3909 N 0 0 0 0 0 0 -3.6924 -1.3346 -3.3065 N 0 0 0 0 0 0 -4.3387 -0.2777 -2.9346 C 0 0 0 0 0 0 -4.5788 0.2165 -1.5526 C 0 0 0 0 0 0 -3.6281 0.0696 -0.5107 C 0 0 0 0 0 0 -3.8804 0.5706 0.7795 C 0 0 0 0 0 0 -5.0883 1.2362 1.0478 C 0 0 0 0 0 0 -6.0292 1.4175 0.0187 C 0 0 0 0 0 0 -5.7761 0.9285 -1.2837 C 0 0 0 0 0 0 -6.6816 1.1374 -2.3011 O 0 0 0 0 0 0 -7.0822 2.4960 -2.5274 C 0 0 0 0 0 0 -5.9118 3.4255 -2.8986 C 0 0 0 0 0 0 -4.9583 2.9472 -3.5543 O 0 0 0 0 0 0 2.3962 3.6343 -7.4056 H 0 0 0 0 0 0 4.0005 3.6646 -6.6620 H 0 0 0 0 0 0 3.6851 2.5976 -8.0316 H 0 0 0 0 0 0 2.4300 0.4729 -7.7305 H 0 0 0 0 0 0 1.6854 -1.2997 -6.1654 H 0 0 0 0 0 0 2.3494 1.3615 -2.8363 H 0 0 0 0 0 0 3.0814 3.1339 -4.3911 H 0 0 0 0 0 0 -1.2477 0.4012 -3.7476 H 0 0 0 0 0 0 -2.3229 2.4509 -2.9486 H 0 0 0 0 0 0 0.0650 2.3133 0.6517 H 0 0 0 0 0 0 1.1382 0.2243 -0.1461 H 0 0 0 0 0 0 -2.8926 4.4667 -2.1169 H 0 0 0 0 0 0 -3.7359 3.3125 -1.0607 H 0 0 0 0 0 0 -3.3944 4.9413 -0.5018 H 0 0 0 0 0 0 -1.0147 -4.6747 -1.8757 H 0 0 0 0 0 0 -2.3622 -4.2834 -0.8253 H 0 0 0 0 0 0 -3.2818 -1.8900 -1.4308 H 0 0 0 0 0 0 -4.7753 0.3277 -3.7310 H 0 0 0 0 0 0 -2.6639 -0.3742 -0.6987 H 0 0 0 0 0 0 -3.1344 0.4688 1.5537 H 0 0 0 0 0 0 -5.2828 1.6364 2.0317 H 0 0 0 0 0 0 -6.9422 1.9529 0.2288 H 0 0 0 0 0 0 -7.7825 2.5035 -3.3618 H 0 0 0 0 0 0 -7.6244 2.8993 -1.6727 H 0 0 0 0 0 0 -5.9687 4.6007 -2.4758 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 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 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 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC03984655 > 27.8879 > 0.000102834 > 1 $$$$ ZINC03984659 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 0.9773 4.2157 2.3576 C 0 0 0 0 0 0 2.0083 3.6176 1.5861 O 0 0 0 0 0 0 1.6532 2.7542 0.5691 C 0 0 0 0 0 0 0.3103 2.4102 0.2690 C 0 0 0 0 0 0 0.0148 1.5219 -0.7818 C 0 0 0 0 0 0 1.0554 0.9616 -1.5423 C 0 0 0 0 0 0 2.3902 1.2962 -1.2528 C 0 0 0 0 0 0 2.6984 2.1958 -0.2071 C 0 0 0 0 0 0 4.0982 2.5544 0.1006 C 0 0 0 0 0 0 5.0996 2.9111 -0.7341 C 0 0 0 0 0 0 4.9101 3.1069 -2.1634 C 0 0 0 0 0 0 5.8299 3.2502 -3.0514 N 0 0 0 0 0 0 7.1260 3.1828 -2.6590 N 0 0 0 0 0 0 8.1832 3.3148 -3.4718 C 0 0 0 0 0 0 8.0832 3.5177 -4.6798 O 0 0 0 0 0 0 9.5691 3.2034 -2.8354 C 0 0 0 0 0 0 9.5594 2.8330 -1.0451 S 0 0 0 0 0 0 11.3000 2.8099 -0.7524 C 0 0 0 0 0 0 12.2402 3.0125 -1.6781 N 0 0 0 0 0 0 13.4561 2.9356 -1.0129 N 0 0 0 0 0 0 13.1784 2.6804 0.2732 C 0 0 0 0 0 0 11.8459 2.6001 0.4554 N 0 0 0 0 0 0 11.1565 2.3911 1.6705 C 0 0 0 0 0 0 11.2219 3.3605 2.6945 C 0 0 0 0 0 0 10.5461 3.1465 3.9114 C 0 0 0 0 0 0 9.8036 1.9658 4.1078 C 0 0 0 0 0 0 9.7368 0.9971 3.0875 C 0 0 0 0 0 0 10.4131 1.2075 1.8702 C 0 0 0 0 0 0 14.2173 2.5386 1.2935 C 0 0 0 0 0 0 14.1541 1.5214 2.2671 C 0 0 0 0 0 0 15.1559 1.4156 3.2489 C 0 0 0 0 0 0 16.2432 2.3239 3.2697 C 0 0 0 0 0 0 16.3191 3.3396 2.2884 C 0 0 0 0 0 0 15.3026 3.4379 1.3062 C 0 0 0 0 0 0 17.4007 4.1937 2.3530 O 0 0 0 0 0 0 17.5571 5.1670 1.3313 C 0 0 0 0 0 0 17.2565 2.2790 4.2047 O 0 0 0 0 0 0 17.2263 1.2577 5.1897 C 0 0 0 0 0 0 1.4230 4.8743 3.1029 H 0 0 0 0 0 0 0.3151 4.8214 1.7375 H 0 0 0 0 0 0 0.3912 3.4655 2.8900 H 0 0 0 0 0 0 -0.5162 2.8145 0.8321 H 0 0 0 0 0 0 -1.0120 1.2665 -1.0006 H 0 0 0 0 0 0 0.8312 0.2721 -2.3436 H 0 0 0 0 0 0 3.1817 0.8437 -1.8319 H 0 0 0 0 0 0 4.3438 2.4858 1.1513 H 0 0 0 0 0 0 6.0719 3.0888 -0.3014 H 0 0 0 0 0 0 3.8668 3.1509 -2.4763 H 0 0 0 0 0 0 7.2861 3.0100 -1.6765 H 0 0 0 0 0 0 10.1233 2.4252 -3.3611 H 0 0 0 0 0 0 10.0966 4.1423 -3.0064 H 0 0 0 0 0 0 11.7911 4.2684 2.5526 H 0 0 0 0 0 0 10.5975 3.8891 4.6948 H 0 0 0 0 0 0 9.2840 1.8038 5.0418 H 0 0 0 0 0 0 9.1655 0.0923 3.2386 H 0 0 0 0 0 0 10.3572 0.4596 1.0919 H 0 0 0 0 0 0 13.3380 0.8140 2.2655 H 0 0 0 0 0 0 15.0671 0.6249 3.9772 H 0 0 0 0 0 0 15.3305 4.2027 0.5451 H 0 0 0 0 0 0 18.4777 5.7241 1.5048 H 0 0 0 0 0 0 17.6333 4.7042 0.3463 H 0 0 0 0 0 0 16.7342 5.8828 1.3334 H 0 0 0 0 0 0 18.0967 1.3592 5.8377 H 0 0 0 0 0 0 16.3377 1.3352 5.8175 H 0 0 0 0 0 0 17.2668 0.2659 4.7374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 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 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 21 29 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC03984659 > 33.015 > 8.52069e-05 > 1 $$$$ ZINC03984663 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.5147 2.6280 -5.3328 C 0 0 0 0 0 0 -2.5191 1.7713 -4.5777 C 0 0 0 0 0 0 -2.4862 1.8206 -3.1693 C 0 0 0 0 0 0 -1.5456 1.0528 -2.4571 C 0 0 0 0 0 0 -0.6315 0.2358 -3.1551 C 0 0 0 0 0 0 -0.6736 0.1742 -4.5637 C 0 0 0 0 0 0 -1.6180 0.9398 -5.2736 C 0 0 0 0 0 0 0.3521 -0.4924 -2.4545 N 0 0 0 0 0 0 1.6577 -0.1860 -2.3295 C 0 0 0 0 0 0 2.3015 -1.1592 -1.6665 N 0 0 0 0 0 0 1.3535 -2.1237 -1.3500 N 0 0 0 0 0 0 0.1983 -1.6771 -1.8481 C 0 0 0 0 0 0 -1.3217 -2.5667 -1.7669 S 0 0 0 0 0 0 -1.3648 -2.7746 0.0391 C 0 0 0 0 0 0 -1.6187 -1.4604 0.7727 C 0 0 0 0 0 0 -0.8726 -1.1072 1.6830 O 0 0 0 0 0 0 -2.6925 -0.7661 0.3718 N 0 0 0 0 0 0 -3.0458 0.4583 0.8360 N 0 0 0 0 0 0 -4.1973 0.9457 0.5116 C 0 0 0 0 0 0 -5.3129 0.1982 -0.1140 C 0 0 0 0 0 0 -5.6800 -1.0763 0.3806 C 0 0 0 0 0 0 -6.7480 -1.7911 -0.1908 C 0 0 0 0 0 0 -7.4696 -1.2288 -1.2572 C 0 0 0 0 0 0 -7.1272 0.0463 -1.7441 C 0 0 0 0 0 0 -6.0498 0.7756 -1.1780 C 0 0 0 0 0 0 -5.6721 2.0258 -1.6170 O 0 0 0 0 0 0 -6.4081 2.6326 -2.6787 C 0 0 0 0 0 0 -5.8102 3.9820 -3.0862 C 0 0 0 0 0 0 -4.9145 4.4788 -2.3678 O 0 0 0 0 0 0 2.3405 0.9983 -2.8553 C 0 0 0 0 0 0 1.7662 2.2855 -2.7546 C 0 0 0 0 0 0 2.4334 3.4077 -3.2829 C 0 0 0 0 0 0 3.6845 3.2536 -3.9100 C 0 0 0 0 0 0 4.2693 1.9763 -4.0058 C 0 0 0 0 0 0 3.5992 0.8541 -3.4795 C 0 0 0 0 0 0 -4.5180 2.2107 -5.2503 H 0 0 0 0 0 0 -3.5403 3.6371 -4.9169 H 0 0 0 0 0 0 -3.2610 2.7090 -6.3890 H 0 0 0 0 0 0 -3.1733 2.4669 -2.6350 H 0 0 0 0 0 0 -1.5149 1.1224 -1.3794 H 0 0 0 0 0 0 0.0259 -0.4462 -5.1040 H 0 0 0 0 0 0 -1.6402 0.9001 -6.3526 H 0 0 0 0 0 0 -2.1579 -3.4754 0.2966 H 0 0 0 0 0 0 -0.4297 -3.2153 0.3864 H 0 0 0 0 0 0 -3.2647 -1.1222 -0.3816 H 0 0 0 0 0 0 -4.3755 2.0028 0.7158 H 0 0 0 0 0 0 -5.1461 -1.5036 1.2172 H 0 0 0 0 0 0 -7.0184 -2.7634 0.1945 H 0 0 0 0 0 0 -8.2937 -1.7689 -1.7001 H 0 0 0 0 0 0 -7.7109 0.4488 -2.5579 H 0 0 0 0 0 0 -6.3999 1.9914 -3.5606 H 0 0 0 0 0 0 -7.4435 2.7963 -2.3789 H 0 0 0 0 0 0 0.8115 2.4235 -2.2683 H 0 0 0 0 0 0 1.9805 4.3860 -3.2046 H 0 0 0 0 0 0 4.1945 4.1160 -4.3142 H 0 0 0 0 0 0 5.2310 1.8560 -4.4825 H 0 0 0 0 0 0 4.0497 -0.1256 -3.5531 H 0 0 0 0 0 0 -6.2450 4.4817 -4.1470 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03984663 > 36.1278 > 0.000175459 > 1 $$$$ ZINC03984667 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 17.6244 2.3478 3.7661 C 0 0 0 0 0 0 16.4577 2.3745 2.8005 C 0 0 0 0 0 0 16.4161 3.3323 1.7673 C 0 0 0 0 0 0 15.3329 3.3538 0.8673 C 0 0 0 0 0 0 14.2810 2.4209 0.9909 C 0 0 0 0 0 0 14.3330 1.4564 2.0219 C 0 0 0 0 0 0 15.4148 1.4343 2.9237 C 0 0 0 0 0 0 13.1593 2.4702 0.0518 C 0 0 0 0 0 0 13.3229 2.6641 -1.2647 N 0 0 0 0 0 0 12.0558 2.6614 -1.8317 N 0 0 0 0 0 0 11.2015 2.4781 -0.8228 C 0 0 0 0 0 0 11.8493 2.3536 0.3458 N 0 0 0 0 0 0 11.2666 2.1879 1.6219 C 0 0 0 0 0 0 11.3767 3.2126 2.5864 C 0 0 0 0 0 0 10.8055 3.0435 3.8625 C 0 0 0 0 0 0 10.1229 1.8523 4.1777 C 0 0 0 0 0 0 10.0121 0.8282 3.2171 C 0 0 0 0 0 0 10.5839 0.9938 1.9408 C 0 0 0 0 0 0 9.4434 2.4240 -0.9738 S 0 0 0 0 0 0 9.2962 2.6997 -2.7751 C 0 0 0 0 0 0 7.8607 2.7290 -3.3009 C 0 0 0 0 0 0 7.6562 2.8669 -4.5050 O 0 0 0 0 0 0 6.8780 2.6002 -2.3989 N 0 0 0 0 0 0 5.5530 2.6006 -2.6865 N 0 0 0 0 0 0 4.7138 2.4694 -1.7202 C 0 0 0 0 0 0 5.0249 2.3536 -0.3035 C 0 0 0 0 0 0 4.1088 2.0035 0.6266 C 0 0 0 0 0 0 2.7046 1.5788 0.4520 C 0 0 0 0 0 0 2.3506 0.6164 -0.5207 C 0 0 0 0 0 0 1.0116 0.2188 -0.6836 C 0 0 0 0 0 0 0.0132 0.7787 0.1316 C 0 0 0 0 0 0 0.3555 1.7297 1.1110 C 0 0 0 0 0 0 1.7030 2.1375 1.2834 C 0 0 0 0 0 0 2.1028 3.0641 2.2255 O 0 0 0 0 0 0 1.1134 3.6624 3.0495 C 0 0 0 0 0 0 17.3152 1.9710 4.7414 H 0 0 0 0 0 0 18.4146 1.7019 3.3826 H 0 0 0 0 0 0 18.0361 3.3475 3.9076 H 0 0 0 0 0 0 17.2145 4.0523 1.6572 H 0 0 0 0 0 0 15.3077 4.0886 0.0748 H 0 0 0 0 0 0 13.5454 0.7246 2.1236 H 0 0 0 0 0 0 15.4412 0.6902 3.7068 H 0 0 0 0 0 0 11.9018 4.1282 2.3531 H 0 0 0 0 0 0 10.8918 3.8283 4.6002 H 0 0 0 0 0 0 9.6840 1.7244 5.1572 H 0 0 0 0 0 0 9.4877 -0.0851 3.4595 H 0 0 0 0 0 0 10.4953 0.2035 1.2089 H 0 0 0 0 0 0 9.8368 1.9147 -3.3049 H 0 0 0 0 0 0 9.7716 3.6461 -3.0349 H 0 0 0 0 0 0 7.1234 2.4831 -1.4258 H 0 0 0 0 0 0 3.6479 2.4595 -1.9481 H 0 0 0 0 0 0 6.0208 2.5884 0.0390 H 0 0 0 0 0 0 4.4403 1.9974 1.6556 H 0 0 0 0 0 0 3.1111 0.1642 -1.1402 H 0 0 0 0 0 0 0.7523 -0.5184 -1.4300 H 0 0 0 0 0 0 -1.0165 0.4751 0.0101 H 0 0 0 0 0 0 -0.4392 2.1317 1.7198 H 0 0 0 0 0 0 1.5901 4.3739 3.7235 H 0 0 0 0 0 0 0.3795 4.2111 2.4576 H 0 0 0 0 0 0 0.6028 2.9192 3.6633 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03984667 > 29.5052 > 0.000106708 > 1 $$$$ ZINC03984670 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.6412 5.1889 2.0800 C 0 0 0 0 0 0 -2.4101 4.0521 1.4392 C 0 0 0 0 0 0 -3.7741 3.8619 1.7393 C 0 0 0 0 0 0 -4.4899 2.8081 1.1384 C 0 0 0 0 0 0 -3.8483 1.9318 0.2349 C 0 0 0 0 0 0 -2.4847 2.1332 -0.0686 C 0 0 0 0 0 0 -1.7677 3.1872 0.5304 C 0 0 0 0 0 0 -4.5699 0.8222 -0.3901 C 0 0 0 0 0 0 -4.4339 0.5059 -1.6858 N 0 0 0 0 0 0 -5.2513 -0.5915 -1.9195 N 0 0 0 0 0 0 -5.8231 -0.8804 -0.7487 C 0 0 0 0 0 0 -5.4272 -0.0277 0.2088 N 0 0 0 0 0 0 -5.7973 -0.0558 1.5717 C 0 0 0 0 0 0 -4.8342 -0.3581 2.5584 C 0 0 0 0 0 0 -5.1998 -0.3744 3.9184 C 0 0 0 0 0 0 -6.5268 -0.0902 4.2956 C 0 0 0 0 0 0 -7.4896 0.2121 3.3130 C 0 0 0 0 0 0 -7.1264 0.2309 1.9524 C 0 0 0 0 0 0 -6.9404 -2.2177 -0.4635 S 0 0 0 0 0 0 -6.9689 -2.9369 -2.1442 C 0 0 0 0 0 0 -7.8527 -4.1757 -2.2938 C 0 0 0 0 0 0 -7.9462 -4.7263 -3.3882 O 0 0 0 0 0 0 -8.4917 -4.6057 -1.1962 N 0 0 0 0 0 0 -9.3108 -5.6835 -1.1516 N 0 0 0 0 0 0 -9.8323 -5.9617 -0.0136 C 0 0 0 0 0 0 -10.7332 -7.0702 0.1935 C 0 0 0 0 0 0 -11.1890 -7.4377 1.4118 C 0 0 0 0 0 0 -10.8290 -6.9064 2.7420 C 0 0 0 0 0 0 -9.4748 -6.7598 3.1184 C 0 0 0 0 0 0 -9.1327 -6.2536 4.3851 C 0 0 0 0 0 0 -10.1465 -5.8954 5.2901 C 0 0 0 0 0 0 -11.4985 -6.0497 4.9304 C 0 0 0 0 0 0 -11.8540 -6.5598 3.6556 C 0 0 0 0 0 0 -13.1593 -6.7353 3.2428 O 0 0 0 0 0 0 -14.2057 -6.4093 4.1451 C 0 0 0 0 0 0 -2.0411 5.4232 3.0670 H 0 0 0 0 0 0 -0.5885 4.9300 2.1973 H 0 0 0 0 0 0 -1.7079 6.0837 1.4607 H 0 0 0 0 0 0 -4.2784 4.5249 2.4277 H 0 0 0 0 0 0 -5.5364 2.6800 1.3714 H 0 0 0 0 0 0 -1.9878 1.4749 -0.7675 H 0 0 0 0 0 0 -0.7248 3.3290 0.2852 H 0 0 0 0 0 0 -3.8130 -0.5731 2.2770 H 0 0 0 0 0 0 -4.4607 -0.6035 4.6726 H 0 0 0 0 0 0 -6.8059 -0.1028 5.3399 H 0 0 0 0 0 0 -8.5074 0.4305 3.6031 H 0 0 0 0 0 0 -7.8701 0.4651 1.2039 H 0 0 0 0 0 0 -7.3155 -2.1839 -2.8528 H 0 0 0 0 0 0 -5.9541 -3.2079 -2.4375 H 0 0 0 0 0 0 -8.3597 -4.0931 -0.3354 H 0 0 0 0 0 0 -9.6330 -5.3545 0.8702 H 0 0 0 0 0 0 -11.0723 -7.6075 -0.6805 H 0 0 0 0 0 0 -11.8959 -8.2551 1.4412 H 0 0 0 0 0 0 -8.6893 -7.0538 2.4376 H 0 0 0 0 0 0 -8.0940 -6.1486 4.6643 H 0 0 0 0 0 0 -9.8883 -5.5091 6.2655 H 0 0 0 0 0 0 -12.2468 -5.7695 5.6552 H 0 0 0 0 0 0 -14.1523 -7.0121 5.0527 H 0 0 0 0 0 0 -14.1887 -5.3513 4.4099 H 0 0 0 0 0 0 -15.1652 -6.6140 3.6705 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03984670 > 30.5909 > 0.000111914 > 1 $$$$ ZINC03984698 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.4052 4.2920 4.0246 C 0 0 0 0 0 0 -3.6672 3.4295 3.0217 C 0 0 0 0 0 0 -4.0508 3.4362 1.6648 C 0 0 0 0 0 0 -3.3615 2.6387 0.7315 C 0 0 0 0 0 0 -2.2847 1.8292 1.1523 C 0 0 0 0 0 0 -1.8998 1.8234 2.5097 C 0 0 0 0 0 0 -2.5893 2.6230 3.4411 C 0 0 0 0 0 0 -1.5838 1.0378 0.2157 N 0 0 0 0 0 0 -0.2981 1.1658 -0.1674 C 0 0 0 0 0 0 0.0257 0.1942 -1.0327 N 0 0 0 0 0 0 -1.1114 -0.5819 -1.2096 N 0 0 0 0 0 0 -2.0515 -0.0400 -0.4324 C 0 0 0 0 0 0 -3.6964 -0.6529 -0.2445 S 0 0 0 0 0 0 -3.6080 -2.0810 -1.3825 C 0 0 0 0 0 0 -4.8994 -2.8930 -1.4879 C 0 0 0 0 0 0 -4.9574 -3.8465 -2.2612 O 0 0 0 0 0 0 -5.9234 -2.5135 -0.7113 N 0 0 0 0 0 0 -7.1393 -3.1128 -0.6791 N 0 0 0 0 0 0 -8.0327 -2.6508 0.1231 C 0 0 0 0 0 0 -7.8774 -1.5491 1.0618 C 0 0 0 0 0 0 -8.9162 -0.9925 1.7222 C 0 0 0 0 0 0 -10.3579 -1.2686 1.5919 C 0 0 0 0 0 0 -10.9957 -1.3419 0.3328 C 0 0 0 0 0 0 -12.3755 -1.6110 0.2453 C 0 0 0 0 0 0 -13.1309 -1.8054 1.4171 C 0 0 0 0 0 0 -12.5050 -1.7257 2.6754 C 0 0 0 0 0 0 -11.1250 -1.4558 2.7605 C 0 0 0 0 0 0 0.6591 2.1822 0.2746 C 0 0 0 0 0 0 0.2846 3.5364 0.4118 C 0 0 0 0 0 0 1.2207 4.4924 0.8508 C 0 0 0 0 0 0 2.5452 4.1210 1.1541 C 0 0 0 0 0 0 2.9232 2.7633 1.0080 C 0 0 0 0 0 0 1.9860 1.8063 0.5712 C 0 0 0 0 0 0 3.3917 5.1219 1.5764 O 0 0 0 0 0 0 4.7408 4.7822 1.8611 C 0 0 0 0 0 0 -4.4055 3.8285 5.0117 H 0 0 0 0 0 0 -3.9277 5.2690 4.1043 H 0 0 0 0 0 0 -5.4428 4.4405 3.7240 H 0 0 0 0 0 0 -4.8736 4.0537 1.3338 H 0 0 0 0 0 0 -3.6623 2.6511 -0.3065 H 0 0 0 0 0 0 -1.0732 1.2110 2.8408 H 0 0 0 0 0 0 -2.2850 2.6155 4.4781 H 0 0 0 0 0 0 -3.3441 -1.7302 -2.3807 H 0 0 0 0 0 0 -2.8115 -2.7516 -1.0585 H 0 0 0 0 0 0 -5.8028 -1.7145 -0.1049 H 0 0 0 0 0 0 -9.0151 -3.1230 0.1419 H 0 0 0 0 0 0 -6.8890 -1.1705 1.2718 H 0 0 0 0 0 0 -8.6787 -0.2075 2.4266 H 0 0 0 0 0 0 -10.4323 -1.1782 -0.5743 H 0 0 0 0 0 0 -12.8550 -1.6641 -0.7215 H 0 0 0 0 0 0 -14.1896 -2.0117 1.3508 H 0 0 0 0 0 0 -13.0829 -1.8721 3.5764 H 0 0 0 0 0 0 -10.6536 -1.3999 3.7311 H 0 0 0 0 0 0 -0.7208 3.8527 0.1774 H 0 0 0 0 0 0 0.9227 5.5256 0.9541 H 0 0 0 0 0 0 3.9263 2.4287 1.2230 H 0 0 0 0 0 0 2.2871 0.7740 0.4606 H 0 0 0 0 0 0 4.8067 4.0614 2.6772 H 0 0 0 0 0 0 5.2451 4.3804 0.9812 H 0 0 0 0 0 0 5.2800 5.6780 2.1689 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03984698 > 23.8854 > 6.22111e-05 > 1 $$$$ ZINC03984700 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.4147 2.6988 -1.5805 C 0 0 0 0 0 0 0.3646 2.2505 -0.1345 C 0 0 0 0 0 0 -0.2317 3.0747 0.8420 C 0 0 0 0 0 0 -0.2754 2.6593 2.1866 C 0 0 0 0 0 0 0.2772 1.4157 2.5605 C 0 0 0 0 0 0 0.8762 0.5920 1.5840 C 0 0 0 0 0 0 0.9201 1.0098 0.2402 C 0 0 0 0 0 0 0.2445 1.0020 3.9105 N 0 0 0 0 0 0 1.2930 0.8153 4.7359 C 0 0 0 0 0 0 0.8710 0.3668 5.9265 N 0 0 0 0 0 0 -0.5119 0.2699 5.8521 N 0 0 0 0 0 0 -0.8418 0.6553 4.6176 C 0 0 0 0 0 0 -2.4817 0.6892 3.9648 S 0 0 0 0 0 0 -3.4043 0.2081 5.4676 C 0 0 0 0 0 0 -4.9207 0.1401 5.2856 C 0 0 0 0 0 0 -5.6470 0.0212 6.2696 O 0 0 0 0 0 0 -5.3867 0.2112 4.0303 N 0 0 0 0 0 0 -6.6969 0.1724 3.6893 N 0 0 0 0 0 0 -6.9680 0.2818 2.4407 C 0 0 0 0 0 0 -8.3142 0.2536 1.9191 C 0 0 0 0 0 0 -8.6086 0.4740 0.6193 C 0 0 0 0 0 0 -7.7039 0.8593 -0.4776 C 0 0 0 0 0 0 -6.8192 1.9549 -0.3602 C 0 0 0 0 0 0 -5.9630 2.2988 -1.4245 C 0 0 0 0 0 0 -5.9888 1.5523 -2.6178 C 0 0 0 0 0 0 -6.8756 0.4664 -2.7464 C 0 0 0 0 0 0 -7.7314 0.1248 -1.6809 C 0 0 0 0 0 0 2.7070 1.0360 4.4275 C 0 0 0 0 0 0 3.1351 2.1808 3.7208 C 0 0 0 0 0 0 4.4988 2.3689 3.4207 C 0 0 0 0 0 0 5.4613 1.4127 3.8290 C 0 0 0 0 0 0 5.0291 0.2768 4.5411 C 0 0 0 0 0 0 3.6660 0.0882 4.8407 C 0 0 0 0 0 0 6.8117 1.5142 3.5780 O 0 0 0 0 0 0 7.2803 2.6607 2.8835 C 0 0 0 0 0 0 1.3389 3.2438 -1.7741 H 0 0 0 0 0 0 0.3731 1.8430 -2.2552 H 0 0 0 0 0 0 -0.4256 3.3524 -1.8168 H 0 0 0 0 0 0 -0.6572 4.0286 0.5646 H 0 0 0 0 0 0 -0.7345 3.2977 2.9280 H 0 0 0 0 0 0 1.3069 -0.3597 1.8613 H 0 0 0 0 0 0 1.3833 0.3735 -0.5004 H 0 0 0 0 0 0 -3.0595 -0.7690 5.8075 H 0 0 0 0 0 0 -3.1867 0.9190 6.2655 H 0 0 0 0 0 0 -4.7196 0.3185 3.2789 H 0 0 0 0 0 0 -6.1814 0.3886 1.6927 H 0 0 0 0 0 0 -9.1119 0.0221 2.6104 H 0 0 0 0 0 0 -9.6483 0.3927 0.3341 H 0 0 0 0 0 0 -6.8051 2.5461 0.5441 H 0 0 0 0 0 0 -5.2918 3.1397 -1.3276 H 0 0 0 0 0 0 -5.3346 1.8162 -3.4364 H 0 0 0 0 0 0 -6.9014 -0.1051 -3.6630 H 0 0 0 0 0 0 -8.4077 -0.7113 -1.7876 H 0 0 0 0 0 0 2.4188 2.9254 3.4071 H 0 0 0 0 0 0 4.7805 3.2572 2.8768 H 0 0 0 0 0 0 5.7540 -0.4569 4.8626 H 0 0 0 0 0 0 3.3540 -0.7881 5.3913 H 0 0 0 0 0 0 6.8505 2.7240 1.8830 H 0 0 0 0 0 0 7.0588 3.5773 3.4319 H 0 0 0 0 0 0 8.3628 2.5966 2.7732 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 28 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 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 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03984700 > 24.7875 > 0.000114414 > 1 $$$$ ZINC03984705 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.3447 3.3835 -4.9628 C 0 0 0 0 0 0 -2.4490 1.9303 -4.5500 C 0 0 0 0 0 0 -3.7137 1.3527 -4.3174 C 0 0 0 0 0 0 -3.8141 0.0033 -3.9274 C 0 0 0 0 0 0 -2.6514 -0.7783 -3.7566 C 0 0 0 0 0 0 -1.3879 -0.1987 -3.9989 C 0 0 0 0 0 0 -1.2852 1.1504 -4.3918 C 0 0 0 0 0 0 -2.7322 -2.1751 -3.3345 C 0 0 0 0 0 0 -2.1021 -3.1663 -3.9829 N 0 0 0 0 0 0 -2.3625 -4.3343 -3.2769 N 0 0 0 0 0 0 -3.1220 -3.9722 -2.2407 C 0 0 0 0 0 0 -3.3690 -2.6542 -2.2496 N 0 0 0 0 0 0 -4.0818 -1.9142 -1.2820 C 0 0 0 0 0 0 -3.4162 -1.4367 -0.1326 C 0 0 0 0 0 0 -4.1240 -0.6952 0.8344 C 0 0 0 0 0 0 -5.4938 -0.4231 0.6501 C 0 0 0 0 0 0 -6.1556 -0.8905 -0.4998 C 0 0 0 0 0 0 -5.4549 -1.6443 -1.4615 C 0 0 0 0 0 0 -3.6663 -5.0887 -0.9900 S 0 0 0 0 0 0 -4.7588 -6.0878 -2.0444 C 0 0 0 0 0 0 -6.0152 -5.3220 -2.4443 C 0 0 0 0 0 0 -6.2330 -5.0722 -3.6279 O 0 0 0 0 0 0 -6.8072 -4.9377 -1.4339 N 0 0 0 0 0 0 -7.8504 -4.0869 -1.5562 N 0 0 0 0 0 0 -8.3687 -3.5289 -0.5098 C 0 0 0 0 0 0 -7.9221 -3.6264 0.9079 C 0 0 0 0 0 0 -6.5616 -3.7873 1.2753 C 0 0 0 0 0 0 -6.1750 -3.8738 2.6253 C 0 0 0 0 0 0 -7.1449 -3.7838 3.6374 C 0 0 0 0 0 0 -8.4925 -3.5768 3.2941 C 0 0 0 0 0 0 -8.8844 -3.4753 1.9392 C 0 0 0 0 0 0 -10.1968 -3.2185 1.6115 O 0 0 0 0 0 0 -10.7658 -2.0361 2.1922 C 0 0 0 0 0 0 -10.0394 -0.7389 1.7867 C 0 0 0 0 0 0 -9.5584 -0.6663 0.6331 O 0 0 0 0 0 0 -2.3370 4.0238 -4.0805 H 0 0 0 0 0 0 -1.4315 3.5655 -5.5297 H 0 0 0 0 0 0 -3.1916 3.6693 -5.5874 H 0 0 0 0 0 0 -4.6143 1.9387 -4.4347 H 0 0 0 0 0 0 -4.7900 -0.4289 -3.7647 H 0 0 0 0 0 0 -0.4955 -0.7961 -3.8795 H 0 0 0 0 0 0 -0.3104 1.5810 -4.5685 H 0 0 0 0 0 0 -2.3654 -1.6395 0.0124 H 0 0 0 0 0 0 -3.6224 -0.3345 1.7200 H 0 0 0 0 0 0 -6.0557 0.1330 1.3896 H 0 0 0 0 0 0 -7.2141 -0.6899 -0.6200 H 0 0 0 0 0 0 -5.9839 -2.0170 -2.3280 H 0 0 0 0 0 0 -4.2211 -6.4067 -2.9382 H 0 0 0 0 0 0 -5.0493 -6.9907 -1.5084 H 0 0 0 0 0 0 -6.5493 -5.1560 -0.4830 H 0 0 0 0 0 0 -9.2462 -2.9035 -0.6825 H 0 0 0 0 0 0 -5.7839 -3.7869 0.5301 H 0 0 0 0 0 0 -5.1314 -3.9821 2.8815 H 0 0 0 0 0 0 -6.8556 -3.8356 4.6764 H 0 0 0 0 0 0 -9.2265 -3.4733 4.0783 H 0 0 0 0 0 0 -11.7952 -1.9556 1.8449 H 0 0 0 0 0 0 -10.8175 -2.1111 3.2780 H 0 0 0 0 0 0 -9.9686 0.1600 2.6528 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 25 26 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 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03984705 > 36.629 > 0.000108537 > 1 $$$$ ZINC03984707 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.6074 4.0202 -5.4722 C 0 0 0 0 0 0 -2.4977 3.1242 -6.0569 C 0 0 0 0 0 0 -1.1664 3.9001 -5.9570 C 0 0 0 0 0 0 -2.7803 2.8676 -7.5503 C 0 0 0 0 0 0 -2.4687 1.7834 -5.3015 C 0 0 0 0 0 0 -3.6205 0.9613 -5.2998 C 0 0 0 0 0 0 -3.6329 -0.2706 -4.6185 C 0 0 0 0 0 0 -2.4918 -0.7052 -3.9164 C 0 0 0 0 0 0 -1.3346 0.0975 -3.9204 C 0 0 0 0 0 0 -1.3220 1.3298 -4.6031 C 0 0 0 0 0 0 -2.4919 -1.9721 -3.1913 C 0 0 0 0 0 0 -1.5777 -2.9310 -3.3981 N 0 0 0 0 0 0 -1.8756 -3.9609 -2.5132 N 0 0 0 0 0 0 -2.9410 -3.5505 -1.8208 C 0 0 0 0 0 0 -3.3398 -2.3316 -2.2112 N 0 0 0 0 0 0 -4.3859 -1.5595 -1.6631 C 0 0 0 0 0 0 -4.1423 -0.7537 -0.5309 C 0 0 0 0 0 0 -5.1816 0.0232 0.0178 C 0 0 0 0 0 0 -6.4636 -0.0004 -0.5657 C 0 0 0 0 0 0 -6.7071 -0.8022 -1.6974 C 0 0 0 0 0 0 -5.6714 -1.5836 -2.2437 C 0 0 0 0 0 0 -3.6847 -4.4803 -0.5231 S 0 0 0 0 0 0 -4.4858 -5.7190 -1.5823 C 0 0 0 0 0 0 -5.6630 -5.1181 -2.3404 C 0 0 0 0 0 0 -5.5399 -4.8122 -3.5260 O 0 0 0 0 0 0 -6.7648 -4.8931 -1.6138 N 0 0 0 0 0 0 -7.8785 -4.2609 -2.0561 N 0 0 0 0 0 0 -8.7620 -3.8841 -1.1900 C 0 0 0 0 0 0 -8.5968 -3.9106 0.2890 C 0 0 0 0 0 0 -7.4199 -3.3245 0.8238 C 0 0 0 0 0 0 -7.1534 -3.3287 2.2033 C 0 0 0 0 0 0 -8.0720 -3.9190 3.0836 C 0 0 0 0 0 0 -9.2544 -4.4861 2.5759 C 0 0 0 0 0 0 -9.5494 -4.4836 1.1902 C 0 0 0 0 0 0 -10.8619 -5.1062 0.7601 C 0 0 0 0 0 0 -11.3693 -4.8177 -0.3445 O 0 0 0 0 0 0 -3.4454 4.2010 -4.4088 H 0 0 0 0 0 0 -3.6416 4.9901 -5.9691 H 0 0 0 0 0 0 -4.5957 3.5728 -5.5777 H 0 0 0 0 0 0 -0.3377 3.3339 -6.3837 H 0 0 0 0 0 0 -1.2173 4.8450 -6.4987 H 0 0 0 0 0 0 -0.9172 4.1398 -4.9226 H 0 0 0 0 0 0 -3.7470 2.3899 -7.7096 H 0 0 0 0 0 0 -2.7849 3.7962 -8.1217 H 0 0 0 0 0 0 -2.0213 2.2169 -7.9863 H 0 0 0 0 0 0 -4.5120 1.2675 -5.8263 H 0 0 0 0 0 0 -4.5201 -0.8859 -4.6430 H 0 0 0 0 0 0 -0.4523 -0.2382 -3.3945 H 0 0 0 0 0 0 -0.4118 1.9075 -4.5735 H 0 0 0 0 0 0 -3.1609 -0.7325 -0.0797 H 0 0 0 0 0 0 -4.9975 0.6349 0.8887 H 0 0 0 0 0 0 -7.2654 0.5867 -0.1407 H 0 0 0 0 0 0 -7.6939 -0.8376 -2.1375 H 0 0 0 0 0 0 -5.8759 -2.2093 -3.1020 H 0 0 0 0 0 0 -3.7619 -6.1263 -2.2891 H 0 0 0 0 0 0 -4.8349 -6.5489 -0.9683 H 0 0 0 0 0 0 -6.7841 -5.1332 -0.6319 H 0 0 0 0 0 0 -9.7087 -3.5022 -1.5736 H 0 0 0 0 0 0 -6.6999 -2.8635 0.1641 H 0 0 0 0 0 0 -6.2462 -2.8812 2.5810 H 0 0 0 0 0 0 -7.8819 -3.9340 4.1465 H 0 0 0 0 0 0 -9.9650 -4.9302 3.2594 H 0 0 0 0 0 0 -11.4311 -5.8846 1.5576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 22 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03984707 > 21.9307 > 9.92168e-05 > 1 $$$$ ZINC03984716 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -15.7490 4.1369 3.3953 C 0 0 0 0 0 0 -15.4436 2.8581 2.8610 O 0 0 0 0 0 0 -14.2614 2.6976 2.1685 C 0 0 0 0 0 0 -13.3172 3.7370 1.9793 C 0 0 0 0 0 0 -12.1287 3.5024 1.2645 C 0 0 0 0 0 0 -11.8598 2.2256 0.7315 C 0 0 0 0 0 0 -12.8015 1.1921 0.9101 C 0 0 0 0 0 0 -14.0034 1.4172 1.6261 C 0 0 0 0 0 0 -14.9580 0.4435 1.8365 O 0 0 0 0 0 0 -14.7766 -0.8259 1.2270 C 0 0 0 0 0 0 -10.6227 1.9520 0.0000 C 0 0 0 0 0 0 -10.5934 1.2333 -1.1307 N 0 0 0 0 0 0 -9.2662 1.1716 -1.5324 N 0 0 0 0 0 0 -8.5713 1.8470 -0.6144 C 0 0 0 0 0 0 -9.3776 2.3404 0.3381 N 0 0 0 0 0 0 -8.9874 3.0714 1.4820 C 0 0 0 0 0 0 -9.1426 2.5073 2.7666 C 0 0 0 0 0 0 -8.7681 3.2417 3.9084 C 0 0 0 0 0 0 -8.2372 4.5391 3.7700 C 0 0 0 0 0 0 -8.0810 5.1038 2.4892 C 0 0 0 0 0 0 -8.4564 4.3725 1.3457 C 0 0 0 0 0 0 -6.8187 2.0587 -0.6146 S 0 0 0 0 0 0 -6.4221 1.2013 -2.1799 C 0 0 0 0 0 0 -4.9368 1.1876 -2.5427 C 0 0 0 0 0 0 -4.5752 0.6860 -3.6048 O 0 0 0 0 0 0 -4.0881 1.7331 -1.6607 N 0 0 0 0 0 0 -2.7444 1.8163 -1.8236 N 0 0 0 0 0 0 -2.0392 2.3425 -0.8845 C 0 0 0 0 0 0 -2.5254 2.8260 0.3995 C 0 0 0 0 0 0 -1.7817 3.5706 1.2468 C 0 0 0 0 0 0 -0.4628 4.1328 1.1867 C 0 0 0 0 0 0 0.3312 4.6791 2.1576 C 0 0 0 0 0 0 1.5467 5.0637 1.5266 C 0 0 0 0 0 0 1.4107 4.7203 0.2126 C 0 0 0 0 0 0 0.1954 4.1504 -0.0073 O 0 0 0 0 0 0 -16.7152 4.0937 3.8978 H 0 0 0 0 0 0 -15.0081 4.4484 4.1328 H 0 0 0 0 0 0 -15.8199 4.8908 2.6101 H 0 0 0 0 0 0 -13.4820 4.7276 2.3734 H 0 0 0 0 0 0 -11.4261 4.3108 1.1259 H 0 0 0 0 0 0 -12.5743 0.2261 0.4856 H 0 0 0 0 0 0 -15.6355 -1.4578 1.4524 H 0 0 0 0 0 0 -14.7056 -0.7419 0.1417 H 0 0 0 0 0 0 -13.8884 -1.3291 1.6111 H 0 0 0 0 0 0 -9.5518 1.5135 2.8818 H 0 0 0 0 0 0 -8.8890 2.8093 4.8914 H 0 0 0 0 0 0 -7.9496 5.1012 4.6474 H 0 0 0 0 0 0 -7.6729 6.0989 2.3838 H 0 0 0 0 0 0 -8.3342 4.8128 0.3661 H 0 0 0 0 0 0 -6.9669 1.6748 -2.9974 H 0 0 0 0 0 0 -6.7664 0.1682 -2.1228 H 0 0 0 0 0 0 -4.4597 2.1324 -0.8105 H 0 0 0 0 0 0 -0.9634 2.4188 -1.0282 H 0 0 0 0 0 0 -3.5246 2.5652 0.7119 H 0 0 0 0 0 0 -2.2847 3.8240 2.1690 H 0 0 0 0 0 0 0.0683 4.7886 3.1996 H 0 0 0 0 0 0 2.4112 5.5303 1.9764 H 0 0 0 0 0 0 2.0469 4.8037 -0.6571 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 22 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 48 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 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 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 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC03984716 > 18.4552 > 0.000101028 > 1 $$$$ ZINC03984719 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 15.7683 -0.8582 -1.6109 C 0 0 0 0 0 0 15.3070 -2.1198 -1.1531 O 0 0 0 0 0 0 14.0600 -2.1936 -0.5678 C 0 0 0 0 0 0 13.1970 -1.0795 -0.4201 C 0 0 0 0 0 0 11.9354 -1.2271 0.1841 C 0 0 0 0 0 0 11.5115 -2.4896 0.6456 C 0 0 0 0 0 0 12.3716 -3.5978 0.5085 C 0 0 0 0 0 0 13.6458 -3.4609 -0.0960 C 0 0 0 0 0 0 14.5266 -4.5098 -0.2617 O 0 0 0 0 0 0 14.1846 -5.7744 0.2856 C 0 0 0 0 0 0 10.1967 -2.6722 1.2607 C 0 0 0 0 0 0 10.0075 -3.4171 2.3586 N 0 0 0 0 0 0 8.6501 -3.3714 2.6451 N 0 0 0 0 0 0 8.0984 -2.6108 1.6971 C 0 0 0 0 0 0 9.0238 -2.1650 0.8335 N 0 0 0 0 0 0 8.7992 -1.3700 -0.3122 C 0 0 0 0 0 0 9.0152 -1.9094 -1.5987 C 0 0 0 0 0 0 8.8076 -1.1121 -2.7409 C 0 0 0 0 0 0 8.3832 0.2237 -2.6011 C 0 0 0 0 0 0 8.1664 0.7639 -1.3185 C 0 0 0 0 0 0 8.3749 -0.0305 -0.1744 C 0 0 0 0 0 0 6.3767 -2.2457 1.5579 S 0 0 0 0 0 0 5.7853 -3.0508 3.0887 C 0 0 0 0 0 0 4.2822 -2.9231 3.3374 C 0 0 0 0 0 0 3.8120 -3.2888 4.4121 O 0 0 0 0 0 0 3.5399 -2.4115 2.3449 N 0 0 0 0 0 0 2.1986 -2.2306 2.4002 N 0 0 0 0 0 0 1.6428 -1.7172 1.3645 C 0 0 0 0 0 0 0.2228 -1.4682 1.2880 C 0 0 0 0 0 0 -0.4023 -0.9302 0.2174 C 0 0 0 0 0 0 0.0241 -0.4635 -1.0719 C 0 0 0 0 0 0 -0.6841 0.0759 -2.1107 C 0 0 0 0 0 0 0.2504 0.3576 -3.1454 C 0 0 0 0 0 0 1.4673 -0.0303 -2.6649 C 0 0 0 0 0 0 1.3447 -0.5308 -1.4058 O 0 0 0 0 0 0 16.7671 -0.9732 -2.0318 H 0 0 0 0 0 0 15.1246 -0.4589 -2.3957 H 0 0 0 0 0 0 15.8363 -0.1379 -0.7946 H 0 0 0 0 0 0 13.4807 -0.0967 -0.7625 H 0 0 0 0 0 0 11.2964 -0.3633 0.2931 H 0 0 0 0 0 0 12.0255 -4.5515 0.8769 H 0 0 0 0 0 0 15.0019 -6.4738 0.1103 H 0 0 0 0 0 0 14.0282 -5.7145 1.3636 H 0 0 0 0 0 0 13.2925 -6.1857 -0.1883 H 0 0 0 0 0 0 9.3443 -2.9325 -1.7145 H 0 0 0 0 0 0 8.9755 -1.5257 -3.7251 H 0 0 0 0 0 0 8.2243 0.8344 -3.4788 H 0 0 0 0 0 0 7.8405 1.7888 -1.2121 H 0 0 0 0 0 0 8.2078 0.3914 0.8066 H 0 0 0 0 0 0 6.3096 -2.6239 3.9443 H 0 0 0 0 0 0 6.0343 -4.1121 3.0590 H 0 0 0 0 0 0 4.0059 -2.1268 1.4946 H 0 0 0 0 0 0 2.2296 -1.4452 0.4904 H 0 0 0 0 0 0 -0.3668 -1.7352 2.1533 H 0 0 0 0 0 0 -1.4692 -0.8212 0.3494 H 0 0 0 0 0 0 -1.7507 0.2470 -2.1238 H 0 0 0 0 0 0 0.0565 0.7886 -4.1169 H 0 0 0 0 0 0 2.4710 -0.0219 -3.0652 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 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 22 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 48 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 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 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 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 M END > ZINC03984719 > 18.8992 > 7.98875e-05 > 1 $$$$ ZINC03984746 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.0580 13.9288 -2.3229 C 0 0 0 0 0 0 6.3966 13.6416 -0.9742 O 0 0 0 0 0 0 6.1512 12.3730 -0.4977 C 0 0 0 0 0 0 6.4827 12.1226 0.8483 C 0 0 0 0 0 0 6.2688 10.8537 1.4204 C 0 0 0 0 0 0 5.7202 9.8078 0.6501 C 0 0 0 0 0 0 5.3780 10.0548 -0.6972 C 0 0 0 0 0 0 5.5926 11.3241 -1.2693 C 0 0 0 0 0 0 5.5131 8.4928 1.2585 C 0 0 0 0 0 0 5.0022 8.3351 2.4875 N 0 0 0 0 0 0 4.9460 6.9687 2.7262 N 0 0 0 0 0 0 5.4314 6.3833 1.6295 C 0 0 0 0 0 0 5.7877 7.2936 0.7102 N 0 0 0 0 0 0 6.3650 7.0399 -0.5544 C 0 0 0 0 0 0 7.6842 7.4623 -0.8260 C 0 0 0 0 0 0 8.2545 7.2229 -2.0913 C 0 0 0 0 0 0 7.5105 6.5605 -3.0871 C 0 0 0 0 0 0 6.1943 6.1374 -2.8186 C 0 0 0 0 0 0 5.6212 6.3780 -1.5553 C 0 0 0 0 0 0 5.6056 4.6449 1.3872 S 0 0 0 0 0 0 4.6677 4.0148 2.8254 C 0 0 0 0 0 0 4.0858 2.6218 2.5928 C 0 0 0 0 0 0 3.9110 1.8497 3.5323 O 0 0 0 0 0 0 3.7538 2.3411 1.3258 N 0 0 0 0 0 0 3.1456 1.2113 0.8815 N 0 0 0 0 0 0 2.7169 1.1871 -0.3355 C 0 0 0 0 0 0 2.6864 2.3531 -1.2470 C 0 0 0 0 0 0 3.3396 2.2447 -2.4921 C 0 0 0 0 0 0 3.3664 3.3349 -3.3817 C 0 0 0 0 0 0 2.7339 4.5426 -3.0343 C 0 0 0 0 0 0 2.0633 4.6664 -1.8002 C 0 0 0 0 0 0 2.0279 3.5674 -0.9097 C 0 0 0 0 0 0 1.3573 3.6969 0.2767 O 0 0 0 0 0 0 1.3748 5.9790 -1.4531 C 0 0 0 0 0 0 2.0630 6.7604 -0.3499 C 0 0 0 0 0 0 2.2554 8.0881 -0.3614 C 0 0 0 0 0 0 4.9895 13.8010 -2.5016 H 0 0 0 0 0 0 6.3064 14.9671 -2.5426 H 0 0 0 0 0 0 6.6192 13.3019 -3.0170 H 0 0 0 0 0 0 6.9044 12.9158 1.4484 H 0 0 0 0 0 0 6.5257 10.6816 2.4562 H 0 0 0 0 0 0 4.9438 9.2708 -1.2998 H 0 0 0 0 0 0 5.3184 11.4676 -2.3030 H 0 0 0 0 0 0 8.2615 7.9723 -0.0678 H 0 0 0 0 0 0 9.2647 7.5471 -2.2971 H 0 0 0 0 0 0 7.9511 6.3751 -4.0566 H 0 0 0 0 0 0 5.6238 5.6261 -3.5803 H 0 0 0 0 0 0 4.6115 6.0496 -1.3569 H 0 0 0 0 0 0 3.8217 4.6671 3.0418 H 0 0 0 0 0 0 5.3079 4.0127 3.7078 H 0 0 0 0 0 0 3.9467 3.0478 0.6280 H 0 0 0 0 0 0 2.3480 0.2394 -0.7293 H 0 0 0 0 0 0 3.8383 1.3254 -2.7654 H 0 0 0 0 0 0 3.8748 3.2449 -4.3312 H 0 0 0 0 0 0 2.7611 5.3750 -3.7228 H 0 0 0 0 0 0 1.4053 2.9171 0.8174 H 0 0 0 0 0 0 1.2710 6.6016 -2.3424 H 0 0 0 0 0 0 0.3604 5.7518 -1.1223 H 0 0 0 0 0 0 2.3887 6.1889 0.5084 H 0 0 0 0 0 0 2.7341 8.5847 0.4708 H 0 0 0 0 0 0 1.9347 8.6993 -1.1923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 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 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 21 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 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984746 > 33.4813 > 7.07255e-05 > 1 $$$$ ZINC03984762 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.7994 13.8017 -1.2730 C 0 0 0 0 0 0 5.6645 12.4349 -0.6340 C 0 0 0 0 0 0 6.0356 12.2353 0.7115 C 0 0 0 0 0 0 5.9060 10.9612 1.2978 C 0 0 0 0 0 0 5.4085 9.8749 0.5467 C 0 0 0 0 0 0 5.0308 10.0826 -0.7987 C 0 0 0 0 0 0 5.1606 11.3556 -1.3870 C 0 0 0 0 0 0 5.2892 8.5581 1.1742 C 0 0 0 0 0 0 4.8136 8.3872 2.4159 N 0 0 0 0 0 0 4.8406 7.0231 2.6722 N 0 0 0 0 0 0 5.3361 6.4523 1.5723 C 0 0 0 0 0 0 5.6209 7.3691 0.6348 N 0 0 0 0 0 0 6.1866 7.1312 -0.6382 C 0 0 0 0 0 0 7.4729 7.6261 -0.9431 C 0 0 0 0 0 0 8.0314 7.4009 -2.2162 C 0 0 0 0 0 0 7.3084 6.6804 -3.1869 C 0 0 0 0 0 0 6.0249 6.1852 -2.8853 C 0 0 0 0 0 0 5.4636 6.4114 -1.6141 C 0 0 0 0 0 0 5.6048 4.7234 1.3482 S 0 0 0 0 0 0 4.7290 4.0607 2.8105 C 0 0 0 0 0 0 4.2237 2.6339 2.6057 C 0 0 0 0 0 0 4.1125 1.8648 3.5573 O 0 0 0 0 0 0 3.8831 2.3190 1.3491 N 0 0 0 0 0 0 3.3331 1.1503 0.9303 N 0 0 0 0 0 0 2.8837 1.0854 -0.2777 C 0 0 0 0 0 0 2.7687 2.2355 -1.2025 C 0 0 0 0 0 0 3.4038 2.1484 -2.4587 C 0 0 0 0 0 0 3.3509 3.2265 -3.3617 C 0 0 0 0 0 0 2.6563 4.4002 -3.0167 C 0 0 0 0 0 0 2.0026 4.5014 -1.7715 C 0 0 0 0 0 0 2.0474 3.4141 -0.8672 C 0 0 0 0 0 0 1.3928 3.5204 0.3304 O 0 0 0 0 0 0 1.2464 5.7770 -1.4270 C 0 0 0 0 0 0 1.9114 6.6123 -0.3493 C 0 0 0 0 0 0 2.0358 7.9476 -0.3876 C 0 0 0 0 0 0 6.4905 13.7589 -2.1151 H 0 0 0 0 0 0 4.8315 14.1454 -1.6390 H 0 0 0 0 0 0 6.1743 14.5395 -0.5631 H 0 0 0 0 0 0 6.4183 13.0552 1.3023 H 0 0 0 0 0 0 6.1879 10.8143 2.3311 H 0 0 0 0 0 0 4.6347 9.2670 -1.3854 H 0 0 0 0 0 0 4.8693 11.5006 -2.4175 H 0 0 0 0 0 0 8.0332 8.1819 -0.2045 H 0 0 0 0 0 0 9.0160 7.7813 -2.4476 H 0 0 0 0 0 0 7.7397 6.5067 -4.1626 H 0 0 0 0 0 0 5.4704 5.6301 -3.6278 H 0 0 0 0 0 0 4.4789 6.0281 -1.3905 H 0 0 0 0 0 0 3.8511 4.6669 3.0335 H 0 0 0 0 0 0 5.3833 4.1070 3.6814 H 0 0 0 0 0 0 4.0210 3.0268 0.6395 H 0 0 0 0 0 0 2.5628 0.1129 -0.6527 H 0 0 0 0 0 0 3.9497 1.2559 -2.7303 H 0 0 0 0 0 0 3.8460 3.1536 -4.3196 H 0 0 0 0 0 0 2.6227 5.2240 -3.7154 H 0 0 0 0 0 0 1.4970 2.7523 0.8799 H 0 0 0 0 0 0 1.0890 6.3797 -2.3220 H 0 0 0 0 0 0 0.2538 5.4970 -1.0716 H 0 0 0 0 0 0 2.2799 6.0739 0.5130 H 0 0 0 0 0 0 1.6713 8.5266 -1.2236 H 0 0 0 0 0 0 2.5022 8.4833 0.4271 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 47 1 0 0 0 19 20 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 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 25 26 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 33 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03984762 > 31.975 > 0.000151353 > 1 $$$$ ZINC03984781 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 9.6222 4.2508 -3.3897 C 0 0 0 0 0 0 9.1015 5.2092 -2.3177 C 0 0 0 0 0 0 7.8583 5.7356 -2.7586 O 0 0 0 0 0 0 7.1700 6.5769 -1.9129 C 0 0 0 0 0 0 5.9033 7.0180 -2.3455 C 0 0 0 0 0 0 5.1199 7.8658 -1.5401 C 0 0 0 0 0 0 5.6014 8.2837 -0.2826 C 0 0 0 0 0 0 6.8693 7.8518 0.1575 C 0 0 0 0 0 0 7.6504 7.0061 -0.6512 C 0 0 0 0 0 0 4.8255 9.1353 0.5345 N 0 0 0 0 0 0 5.1524 10.3671 0.9726 C 0 0 0 0 0 0 4.2006 10.8388 1.7906 N 0 0 0 0 0 0 3.2211 9.8580 1.8742 N 0 0 0 0 0 0 3.6463 8.8527 1.1091 C 0 0 0 0 0 0 2.7671 7.3400 0.9133 S 0 0 0 0 0 0 3.3445 6.5691 2.4536 C 0 0 0 0 0 0 4.7432 5.9745 2.3180 C 0 0 0 0 0 0 5.6333 6.2882 3.1049 O 0 0 0 0 0 0 4.9161 5.1220 1.2986 N 0 0 0 0 0 0 6.0414 4.3971 1.0631 N 0 0 0 0 0 0 6.0934 3.6201 0.0334 C 0 0 0 0 0 0 4.9926 3.3601 -0.9215 C 0 0 0 0 0 0 5.2799 3.4939 -2.2961 C 0 0 0 0 0 0 4.2750 3.3070 -3.2621 C 0 0 0 0 0 0 2.9698 2.9742 -2.8601 C 0 0 0 0 0 0 2.6679 2.8048 -1.4939 C 0 0 0 0 0 0 3.6818 2.9791 -0.5222 C 0 0 0 0 0 0 3.3761 2.7748 0.7968 O 0 0 0 0 0 0 1.2464 2.4465 -1.0902 C 0 0 0 0 0 0 0.4463 3.6499 -0.6341 C 0 0 0 0 0 0 -0.8391 3.8733 -0.9474 C 0 0 0 0 0 0 6.3622 11.1228 0.6468 C 0 0 0 0 0 0 6.8452 11.1931 -0.6793 C 0 0 0 0 0 0 8.0193 11.9147 -0.9719 C 0 0 0 0 0 0 8.7156 12.5748 0.0589 C 0 0 0 0 0 0 8.2360 12.5154 1.3815 C 0 0 0 0 0 0 7.0625 11.7926 1.6733 C 0 0 0 0 0 0 9.7640 4.7681 -4.3388 H 0 0 0 0 0 0 10.5797 3.8202 -3.0964 H 0 0 0 0 0 0 8.9222 3.4318 -3.5555 H 0 0 0 0 0 0 9.8210 6.0143 -2.1606 H 0 0 0 0 0 0 8.9777 4.6709 -1.3765 H 0 0 0 0 0 0 5.5268 6.6948 -3.3050 H 0 0 0 0 0 0 4.1496 8.1885 -1.8896 H 0 0 0 0 0 0 7.2436 8.1549 1.1256 H 0 0 0 0 0 0 8.6100 6.6927 -0.2701 H 0 0 0 0 0 0 2.6549 5.7717 2.7294 H 0 0 0 0 0 0 3.3261 7.2983 3.2651 H 0 0 0 0 0 0 4.1426 4.9644 0.6633 H 0 0 0 0 0 0 7.0423 3.1238 -0.1723 H 0 0 0 0 0 0 6.2742 3.7648 -2.6200 H 0 0 0 0 0 0 4.5039 3.4289 -4.3113 H 0 0 0 0 0 0 2.1982 2.8454 -3.6058 H 0 0 0 0 0 0 4.1402 2.7940 1.3598 H 0 0 0 0 0 0 0.7352 1.9473 -1.9141 H 0 0 0 0 0 0 1.2794 1.7240 -0.2738 H 0 0 0 0 0 0 0.9662 4.3523 0.0026 H 0 0 0 0 0 0 -1.3947 3.1890 -1.5720 H 0 0 0 0 0 0 -1.3549 4.7490 -0.5805 H 0 0 0 0 0 0 6.3145 10.6961 -1.4781 H 0 0 0 0 0 0 8.3841 11.9640 -1.9877 H 0 0 0 0 0 0 9.6151 13.1302 -0.1651 H 0 0 0 0 0 0 8.7661 13.0251 2.1733 H 0 0 0 0 0 0 6.6946 11.7496 2.6891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 29 1 0 0 0 27 28 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 30 31 2 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03984781 > 27.4315 > 7.51504e-05 > 1 $$$$ ZINC03984787 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -3.1899 3.2766 -6.1047 C 0 0 0 0 0 0 -2.2965 2.2109 -5.5035 C 0 0 0 0 0 0 -1.8316 2.3538 -4.1812 C 0 0 0 0 0 0 -1.0328 1.3535 -3.6007 C 0 0 0 0 0 0 -0.6986 0.2024 -4.3419 C 0 0 0 0 0 0 -1.1492 0.0625 -5.6713 C 0 0 0 0 0 0 -1.9490 1.0670 -6.2506 C 0 0 0 0 0 0 0.0717 -0.8166 -3.7472 N 0 0 0 0 0 0 1.3928 -1.0365 -3.8806 C 0 0 0 0 0 0 1.7478 -2.1458 -3.2129 N 0 0 0 0 0 0 0.5929 -2.6456 -2.6216 N 0 0 0 0 0 0 -0.3876 -1.8128 -2.9791 C 0 0 0 0 0 0 -2.0824 -2.0347 -2.5495 S 0 0 0 0 0 0 -1.8908 -1.8318 -0.7563 C 0 0 0 0 0 0 -1.5835 -0.3922 -0.3537 C 0 0 0 0 0 0 -0.5385 -0.1340 0.2408 O 0 0 0 0 0 0 -2.5064 0.5248 -0.6781 N 0 0 0 0 0 0 -2.4219 1.8469 -0.3816 N 0 0 0 0 0 0 -3.4308 2.6187 -0.6250 C 0 0 0 0 0 0 -4.7906 2.1760 -1.0320 C 0 0 0 0 0 0 -5.3923 1.1541 -0.2525 C 0 0 0 0 0 0 -6.6637 0.6417 -0.5625 C 0 0 0 0 0 0 -7.3675 1.1556 -1.6612 C 0 0 0 0 0 0 -6.8012 2.1897 -2.4273 C 0 0 0 0 0 0 -5.5256 2.7307 -2.1295 C 0 0 0 0 0 0 -5.0322 3.8642 -3.0084 C 0 0 0 0 0 0 -4.0494 4.5576 -2.6702 O 0 0 0 0 0 0 2.3427 -0.2423 -4.6611 C 0 0 0 0 0 0 2.3365 1.1671 -4.6162 C 0 0 0 0 0 0 3.2470 1.9129 -5.3894 C 0 0 0 0 0 0 4.1920 1.2664 -6.2234 C 0 0 0 0 0 0 4.1976 -0.1481 -6.2529 C 0 0 0 0 0 0 3.2857 -0.8938 -5.4812 C 0 0 0 0 0 0 5.2001 2.0477 -7.0852 C 0 0 0 0 0 0 4.9868 1.6974 -8.5710 C 0 0 0 0 0 0 5.0571 3.5782 -6.9388 C 0 0 0 0 0 0 6.6351 1.6685 -6.6696 C 0 0 0 0 0 0 -2.8803 3.5250 -7.1188 H 0 0 0 0 0 0 -4.2238 2.9305 -6.1278 H 0 0 0 0 0 0 -3.1698 4.1904 -5.5077 H 0 0 0 0 0 0 -2.1050 3.2257 -3.6005 H 0 0 0 0 0 0 -0.6913 1.4768 -2.5828 H 0 0 0 0 0 0 -0.8970 -0.8177 -6.2436 H 0 0 0 0 0 0 -2.3096 0.9538 -7.2621 H 0 0 0 0 0 0 -2.8114 -2.1431 -0.2641 H 0 0 0 0 0 0 -1.1003 -2.4905 -0.3947 H 0 0 0 0 0 0 -3.3248 0.2601 -1.2105 H 0 0 0 0 0 0 -3.2780 3.6923 -0.5095 H 0 0 0 0 0 0 -4.8693 0.7575 0.6058 H 0 0 0 0 0 0 -7.0981 -0.1397 0.0428 H 0 0 0 0 0 0 -8.3450 0.7730 -1.9148 H 0 0 0 0 0 0 -7.3584 2.5917 -3.2622 H 0 0 0 0 0 0 1.6345 1.6888 -3.9828 H 0 0 0 0 0 0 3.1923 2.9881 -5.3189 H 0 0 0 0 0 0 4.9051 -0.6782 -6.8721 H 0 0 0 0 0 0 3.3058 -1.9736 -5.5173 H 0 0 0 0 0 0 3.9703 1.9368 -8.8864 H 0 0 0 0 0 0 5.6694 2.2530 -9.2144 H 0 0 0 0 0 0 5.1481 0.6385 -8.7715 H 0 0 0 0 0 0 5.2253 3.9021 -5.9109 H 0 0 0 0 0 0 5.7809 4.1060 -7.5605 H 0 0 0 0 0 0 4.0673 3.9209 -7.2434 H 0 0 0 0 0 0 6.8401 0.6087 -6.8191 H 0 0 0 0 0 0 7.3770 2.2228 -7.2449 H 0 0 0 0 0 0 6.8067 1.8871 -5.6149 H 0 0 0 0 0 0 -5.6485 4.0984 -4.0725 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 12 1 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 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 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 26 1 0 0 0 26 27 2 0 0 0 26 66 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC03984787 > 15.3657 > 0.00011419 > 1 $$$$ ZINC03984802 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.9034 3.5141 -6.6965 C 0 0 0 0 0 0 4.0483 2.5366 -5.9179 C 0 0 0 0 0 0 4.3061 1.1525 -5.9902 C 0 0 0 0 0 0 3.5073 0.2471 -5.2643 C 0 0 0 0 0 0 2.4444 0.7133 -4.4608 C 0 0 0 0 0 0 2.1991 2.1019 -4.3830 C 0 0 0 0 0 0 2.9948 3.0088 -5.1093 C 0 0 0 0 0 0 1.6200 -0.2490 -3.7281 C 0 0 0 0 0 0 2.1381 -1.3002 -3.0731 N 0 0 0 0 0 0 1.0681 -2.0019 -2.5293 N 0 0 0 0 0 0 -0.0285 -1.3370 -2.9006 C 0 0 0 0 0 0 0.2773 -0.2601 -3.6356 N 0 0 0 0 0 0 -0.6373 0.6333 -4.2279 C 0 0 0 0 0 0 -1.0254 0.4580 -5.5727 C 0 0 0 0 0 0 -1.9679 1.3308 -6.1507 C 0 0 0 0 0 0 -2.5205 2.3789 -5.3869 C 0 0 0 0 0 0 -2.1187 2.5598 -4.0487 C 0 0 0 0 0 0 -1.1779 1.6909 -3.4694 C 0 0 0 0 0 0 -3.5650 3.2970 -5.9880 C 0 0 0 0 0 0 -1.6728 -1.8500 -2.5275 S 0 0 0 0 0 0 -1.5646 -1.6678 -0.7250 C 0 0 0 0 0 0 -1.5118 -0.2088 -0.2806 C 0 0 0 0 0 0 -0.5395 0.2031 0.3494 O 0 0 0 0 0 0 -2.5667 0.5506 -0.6102 N 0 0 0 0 0 0 -2.7110 1.8599 -0.2813 N 0 0 0 0 0 0 -3.8284 2.4595 -0.5356 C 0 0 0 0 0 0 -5.0850 1.8082 -0.9908 C 0 0 0 0 0 0 -5.5266 0.6802 -0.2516 C 0 0 0 0 0 0 -6.6869 -0.0278 -0.6088 C 0 0 0 0 0 0 -7.4397 0.3912 -1.7153 C 0 0 0 0 0 0 -7.0353 1.5250 -2.4419 C 0 0 0 0 0 0 -5.8753 2.2621 -2.0961 C 0 0 0 0 0 0 -5.5565 3.4848 -2.9353 C 0 0 0 0 0 0 -4.7113 4.3223 -2.5542 O 0 0 0 0 0 0 4.3159 4.3782 -7.0086 H 0 0 0 0 0 0 5.7298 3.8649 -6.0781 H 0 0 0 0 0 0 5.3153 3.0467 -7.5911 H 0 0 0 0 0 0 5.1151 0.7781 -6.6002 H 0 0 0 0 0 0 3.7074 -0.8134 -5.3215 H 0 0 0 0 0 0 1.4023 2.4816 -3.7609 H 0 0 0 0 0 0 2.7891 4.0675 -5.0390 H 0 0 0 0 0 0 -0.6154 -0.3514 -6.1582 H 0 0 0 0 0 0 -2.2795 1.1877 -7.1747 H 0 0 0 0 0 0 -2.5487 3.3569 -3.4554 H 0 0 0 0 0 0 -0.8872 1.8404 -2.4392 H 0 0 0 0 0 0 -3.2771 3.6216 -6.9869 H 0 0 0 0 0 0 -4.5255 2.7842 -6.0485 H 0 0 0 0 0 0 -3.7125 4.1844 -5.3695 H 0 0 0 0 0 0 -2.4330 -2.1409 -0.2683 H 0 0 0 0 0 0 -0.6852 -2.1960 -0.3548 H 0 0 0 0 0 0 -3.3162 0.1683 -1.1716 H 0 0 0 0 0 0 -3.8596 3.5401 -0.3916 H 0 0 0 0 0 0 -4.9657 0.3532 0.6122 H 0 0 0 0 0 0 -6.9995 -0.8863 -0.0335 H 0 0 0 0 0 0 -8.3333 -0.1415 -2.0049 H 0 0 0 0 0 0 -7.6313 1.8509 -3.2831 H 0 0 0 0 0 0 -6.1772 3.6416 -4.0109 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 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 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 46 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 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC03984802 > 18.9037 > 6.94942e-05 > 1 $$$$ ZINC03984804 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.3099 6.2000 0.6247 C 0 0 0 0 0 0 -0.7585 4.9176 0.2114 O 0 0 0 0 0 0 -1.8317 4.3611 0.8711 C 0 0 0 0 0 0 -2.2335 3.0745 0.4621 C 0 0 0 0 0 0 -3.3211 2.4268 1.0791 C 0 0 0 0 0 0 -4.0336 3.0636 2.1180 C 0 0 0 0 0 0 -3.6312 4.3494 2.5360 C 0 0 0 0 0 0 -2.5415 4.9961 1.9202 C 0 0 0 0 0 0 -5.1769 2.4181 2.7661 C 0 0 0 0 0 0 -5.3742 2.4551 4.0917 N 0 0 0 0 0 0 -6.5448 1.7524 4.3437 N 0 0 0 0 0 0 -6.9894 1.3420 3.1541 C 0 0 0 0 0 0 -6.1704 1.7334 2.1661 N 0 0 0 0 0 0 -6.3453 1.5032 0.7831 C 0 0 0 0 0 0 -6.5742 2.5859 -0.0908 C 0 0 0 0 0 0 -6.7374 2.3594 -1.4712 C 0 0 0 0 0 0 -6.6759 1.0437 -1.9948 C 0 0 0 0 0 0 -6.4479 -0.0303 -1.1119 C 0 0 0 0 0 0 -6.2805 0.1921 0.2675 C 0 0 0 0 0 0 -6.8248 0.7312 -3.3276 O 0 0 0 0 0 0 -7.0560 1.7917 -4.2435 C 0 0 0 0 0 0 -8.4668 0.4194 2.8837 S 0 0 0 0 0 0 -8.7650 -0.1610 4.5867 C 0 0 0 0 0 0 -9.8131 -1.2678 4.6859 C 0 0 0 0 0 0 -10.4717 -1.3968 5.7159 O 0 0 0 0 0 0 -9.9445 -2.0751 3.6234 N 0 0 0 0 0 0 -10.8167 -3.1074 3.5437 N 0 0 0 0 0 0 -10.8578 -3.8611 2.4978 C 0 0 0 0 0 0 -10.0587 -3.8406 1.2662 C 0 0 0 0 0 0 -10.2823 -4.7542 0.2939 C 0 0 0 0 0 0 -11.2103 -5.8980 0.2774 C 0 0 0 0 0 0 -11.1509 -6.9109 1.2608 C 0 0 0 0 0 0 -12.0417 -8.0009 1.2157 C 0 0 0 0 0 0 -12.9920 -8.0915 0.1810 C 0 0 0 0 0 0 -13.0456 -7.0943 -0.8113 C 0 0 0 0 0 0 -12.1540 -6.0048 -0.7650 C 0 0 0 0 0 0 -8.8128 -2.6745 0.9624 Cl 0 0 0 0 0 0 0.0097 6.1938 1.6677 H 0 0 0 0 0 0 0.5478 6.4933 0.0195 H 0 0 0 0 0 0 -1.0838 6.9564 0.4874 H 0 0 0 0 0 0 -1.6962 2.5789 -0.3334 H 0 0 0 0 0 0 -3.5999 1.4365 0.7514 H 0 0 0 0 0 0 -4.1634 4.8424 3.3375 H 0 0 0 0 0 0 -2.2703 5.9791 2.2733 H 0 0 0 0 0 0 -6.6231 3.5951 0.2926 H 0 0 0 0 0 0 -6.9092 3.2137 -2.1078 H 0 0 0 0 0 0 -6.4027 -1.0373 -1.5007 H 0 0 0 0 0 0 -6.1080 -0.6482 0.9245 H 0 0 0 0 0 0 -7.9814 2.3219 -4.0144 H 0 0 0 0 0 0 -6.2257 2.4991 -4.2524 H 0 0 0 0 0 0 -7.1512 1.3834 -5.2496 H 0 0 0 0 0 0 -7.8374 -0.5486 5.0086 H 0 0 0 0 0 0 -9.0704 0.6832 5.2059 H 0 0 0 0 0 0 -9.3818 -1.9037 2.7987 H 0 0 0 0 0 0 -11.6089 -4.6493 2.5068 H 0 0 0 0 0 0 -9.6800 -4.6703 -0.5999 H 0 0 0 0 0 0 -10.4157 -6.8612 2.0514 H 0 0 0 0 0 0 -11.9926 -8.7708 1.9724 H 0 0 0 0 0 0 -13.6750 -8.9282 0.1450 H 0 0 0 0 0 0 -13.7701 -7.1654 -1.6098 H 0 0 0 0 0 0 -12.2022 -5.2452 -1.5322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 22 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 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 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03984804 > 32.7268 > 7.49735e-05 > 1 $$$$ ZINC03985459 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -17.1607 3.9768 -2.8831 C 0 0 0 0 0 0 -16.4913 4.9677 -3.8664 C 0 0 1 0 0 0 -16.4912 6.4196 -3.3379 C 0 0 0 0 0 0 -15.5972 6.5870 -2.1162 C 0 0 0 0 0 0 -15.8735 7.4159 -1.2461 O 0 0 0 0 0 0 -14.3983 5.7191 -2.0934 C 0 0 0 0 0 0 -13.4290 5.8567 -1.0777 C 0 0 0 0 0 0 -12.2792 5.0431 -1.0767 C 0 0 0 0 0 0 -12.0832 4.0801 -2.0977 C 0 0 0 0 0 0 -13.0620 3.9479 -3.1034 C 0 0 0 0 0 0 -14.2230 4.7456 -3.1049 C 0 0 0 0 0 0 -15.1434 4.5557 -4.1128 O 0 0 0 0 0 0 -10.9882 3.2471 -2.1792 O 0 0 0 0 0 0 -9.9834 3.3481 -1.1787 C 0 0 0 0 0 0 -8.8540 2.3571 -1.3968 C 0 0 0 0 0 0 -9.0722 1.1649 -2.1170 C 0 0 0 0 0 0 -8.0203 0.2477 -2.2969 C 0 0 0 0 0 0 -6.7478 0.5134 -1.7554 C 0 0 0 0 0 0 -6.5165 1.7053 -1.0234 C 0 0 0 0 0 0 -7.5800 2.6136 -0.8494 C 0 0 0 0 0 0 -5.3084 2.0499 -0.4585 O 0 0 0 0 0 0 -4.2014 1.1758 -0.6473 C 0 0 0 0 0 0 -2.9383 1.7240 -0.0061 C 0 0 0 0 0 0 -2.6347 3.0962 -0.0807 C 0 0 0 0 0 0 -1.4520 3.5610 0.5185 C 0 0 0 0 0 0 -0.6152 2.6322 1.1658 C 0 0 0 0 0 0 0.5815 3.0575 1.7802 C 0 0 0 0 0 0 1.4109 2.1200 2.4243 C 0 0 0 0 0 0 1.0431 0.7619 2.4528 C 0 0 0 0 0 0 -0.1534 0.3458 1.8368 C 0 0 0 0 0 0 -0.9994 1.2650 1.1872 C 0 0 0 0 0 0 -2.1362 0.8298 0.6073 N 0 0 0 0 0 0 -17.2119 4.9584 -5.2303 C 0 0 0 0 0 0 -17.2529 3.5940 -5.9523 C 0 0 0 0 0 0 -17.9462 3.6774 -7.3120 C 0 0 0 0 0 0 -18.4781 4.7604 -7.6428 O 0 0 0 0 0 0 -18.2225 4.1965 -2.7696 H 0 0 0 0 0 0 -17.0734 2.9502 -3.2376 H 0 0 0 0 0 0 -16.7114 3.9987 -1.8912 H 0 0 0 0 0 0 -17.5043 6.7350 -3.0902 H 0 0 0 0 0 0 -16.1263 7.0968 -4.1096 H 0 0 0 0 0 0 -13.5651 6.5952 -0.3003 H 0 0 0 0 0 0 -11.5616 5.1831 -0.2835 H 0 0 0 0 0 0 -12.9284 3.2155 -3.8863 H 0 0 0 0 0 0 -10.4130 3.1552 -0.1945 H 0 0 0 0 0 0 -9.5674 4.3569 -1.1767 H 0 0 0 0 0 0 -10.0467 0.9537 -2.5353 H 0 0 0 0 0 0 -8.1927 -0.6622 -2.8533 H 0 0 0 0 0 0 -5.9699 -0.2169 -1.9164 H 0 0 0 0 0 0 -7.4108 3.5216 -0.2895 H 0 0 0 0 0 0 -4.0037 1.0405 -1.7115 H 0 0 0 0 0 0 -4.4275 0.1976 -0.2186 H 0 0 0 0 0 0 -3.3116 3.7739 -0.5833 H 0 0 0 0 0 0 -1.1963 4.6094 0.4818 H 0 0 0 0 0 0 0.8653 4.0992 1.7597 H 0 0 0 0 0 0 2.3291 2.4419 2.8971 H 0 0 0 0 0 0 1.6765 0.0388 2.9465 H 0 0 0 0 0 0 -0.4416 -0.6933 1.8556 H 0 0 0 0 0 0 -18.2351 5.3161 -5.1041 H 0 0 0 0 0 0 -16.7303 5.6772 -5.8955 H 0 0 0 0 0 0 -16.2445 3.2135 -6.1103 H 0 0 0 0 0 0 -17.7927 2.8520 -5.3678 H 0 0 0 0 0 0 -17.9445 2.6324 -7.9951 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 45 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 32 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 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC03985459 > 2_R_12_3_33_1 > -16.6784 > 8.36899e-05 > 1 > 2_R_12_3_33_1 $$$$ ZINC03985991 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -6.0934 -5.0292 1.7779 C 0 0 0 0 0 0 -6.2458 -6.2930 1.1873 C 0 0 0 0 0 0 -5.2207 -6.8105 0.3724 C 0 0 0 0 0 0 -5.3822 -8.0788 -0.2188 C 0 0 0 0 0 0 -4.3540 -8.5821 -1.0312 C 0 0 0 0 0 0 -3.2072 -7.7962 -1.2190 C 0 0 0 0 0 0 -3.0479 -6.5855 -0.6570 N 0 0 0 0 0 0 -4.0239 -6.0761 0.1330 C 0 0 0 0 0 0 -3.8779 -4.7950 0.7409 C 0 0 0 0 0 0 -4.9204 -4.2881 1.5537 C 0 0 0 0 0 0 -2.6523 -3.9927 0.5037 C 0 0 0 0 0 0 -2.4434 -2.7062 0.8413 C 0 0 0 0 0 0 -1.1917 -2.0299 0.5672 C 0 0 0 0 0 0 -0.9733 -0.7408 0.8872 C 0 0 0 0 0 0 0.3128 -0.1158 0.6025 C 0 0 0 0 0 0 1.3580 -0.7589 0.5050 O 0 0 0 0 0 0 0.2993 1.2411 0.5203 N 0 0 0 0 0 0 -0.8739 2.1164 0.3844 C 0 0 0 0 0 0 -0.9588 3.0955 1.5710 C 0 0 0 0 0 0 0.2943 3.8664 1.7181 N 0 0 0 0 0 0 1.5005 3.0158 1.7354 C 0 0 0 0 0 0 1.5354 2.0320 0.5508 C 0 0 0 0 0 0 0.3964 5.2220 1.7780 C 0 0 0 0 0 0 1.4738 5.7999 1.6338 O 0 0 0 0 0 0 -0.8355 5.9302 2.1053 C 0 0 0 0 0 0 -0.9890 7.2252 1.7722 C 0 0 0 0 0 0 -2.1845 7.9808 2.0867 C 0 0 0 0 0 0 -2.3317 9.2710 1.7316 C 0 0 0 0 0 0 -3.4953 10.1495 2.0071 C 0 0 0 0 0 0 -4.5189 9.7273 2.8894 C 0 0 0 0 0 0 -5.6347 10.5409 3.1508 C 0 0 0 0 0 0 -5.7481 11.7935 2.5283 C 0 0 0 0 0 0 -4.7414 12.2270 1.6442 C 0 0 0 0 0 0 -3.6023 11.4182 1.3662 C 0 0 0 0 0 0 -2.6439 11.8468 0.5096 N 0 0 0 0 0 0 -2.7655 13.0475 -0.0823 C 0 0 0 0 0 0 -3.8546 13.9034 0.1399 C 0 0 0 0 0 0 -4.8636 13.4845 1.0214 C 0 0 0 0 0 0 -6.8757 -4.6255 2.4065 H 0 0 0 0 0 0 -7.1484 -6.8604 1.3617 H 0 0 0 0 0 0 -6.2787 -8.6580 -0.0542 H 0 0 0 0 0 0 -4.4371 -9.5505 -1.5039 H 0 0 0 0 0 0 -2.3942 -8.1484 -1.8375 H 0 0 0 0 0 0 -4.8337 -3.3249 2.0303 H 0 0 0 0 0 0 -1.8406 -4.5127 0.0131 H 0 0 0 0 0 0 -3.2221 -2.1426 1.3300 H 0 0 0 0 0 0 -0.4000 -2.5897 0.0847 H 0 0 0 0 0 0 -1.7566 -0.1892 1.3814 H 0 0 0 0 0 0 -0.7594 2.6859 -0.5396 H 0 0 0 0 0 0 -1.8179 1.5897 0.2555 H 0 0 0 0 0 0 -1.1467 2.5525 2.4982 H 0 0 0 0 0 0 -1.8343 3.7184 1.3937 H 0 0 0 0 0 0 1.5066 2.4588 2.6731 H 0 0 0 0 0 0 2.4278 3.5914 1.7368 H 0 0 0 0 0 0 2.4315 1.4140 0.6311 H 0 0 0 0 0 0 1.6374 2.5767 -0.3889 H 0 0 0 0 0 0 -1.6281 5.4325 2.6414 H 0 0 0 0 0 0 -0.1863 7.7282 1.2473 H 0 0 0 0 0 0 -2.9726 7.4746 2.6212 H 0 0 0 0 0 0 -1.5141 9.7328 1.1945 H 0 0 0 0 0 0 -4.4596 8.7753 3.3923 H 0 0 0 0 0 0 -6.4029 10.2016 3.8326 H 0 0 0 0 0 0 -6.6067 12.4168 2.7315 H 0 0 0 0 0 0 -1.9690 13.3339 -0.7539 H 0 0 0 0 0 0 -3.9090 14.8606 -0.3589 H 0 0 0 0 0 0 -5.7160 14.1190 1.2140 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 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 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 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 17 1 0 0 0 17 22 1 0 0 0 17 18 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 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC03985991 > 21.433 > 0.000128028 > 1 $$$$ ZINC03985995 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0372 4.3233 0.6557 C 0 0 0 0 0 0 1.0782 3.8721 -0.0767 C 0 0 0 0 0 0 1.2663 2.4931 -0.2966 C 0 0 0 0 0 0 0.3425 1.5603 0.2193 C 0 0 0 0 0 0 -0.7776 2.0169 0.9458 C 0 0 0 0 0 0 -0.9657 3.3955 1.1662 C 0 0 0 0 0 0 0.5383 0.0773 -0.0349 C 0 0 0 0 0 0 0.2963 -0.7007 1.1253 O 0 0 0 0 0 0 0.4129 -2.0261 1.0470 C 0 0 0 0 0 0 0.7203 -2.6481 0.0320 O 0 0 0 0 0 0 0.1296 -2.5591 2.2849 N 0 0 0 0 0 0 0.1515 -3.9879 2.5594 C 0 0 0 0 0 0 -0.1656 -4.2548 4.0372 C 0 0 0 0 0 0 -0.1628 -5.7508 4.3800 C 0 0 0 0 0 0 -0.4783 -6.0155 5.8628 C 0 0 0 0 0 0 -0.4507 -7.5109 6.2265 C 0 0 1 0 0 0 0.5069 -7.9484 5.9446 H 0 0 0 0 0 0 -0.6391 -7.7080 7.7299 C 0 0 0 0 0 0 -1.6800 -8.3318 8.0556 O 0 0 0 0 0 0 -1.5492 -8.2160 5.5917 N 0 0 1 0 0 0 -1.2112 -9.7159 4.8569 S 0 0 0 0 0 0 -2.4870 -10.2516 4.3569 O 0 0 0 0 0 0 -0.0912 -9.5036 3.9249 O 0 0 0 0 0 0 -0.6443 -10.7510 6.2081 C 0 0 0 0 0 0 0.7385 -10.9671 6.3916 C 0 0 0 0 0 0 1.1807 -11.8010 7.4377 C 0 0 0 0 0 0 0.2211 -12.4004 8.2716 C 0 0 0 0 0 0 -1.1817 -12.1986 8.1119 C 0 0 0 0 0 0 -1.5966 -11.3572 7.0540 C 0 0 0 0 0 0 -1.8193 -12.9733 9.1658 C 0 0 0 0 0 0 -3.1386 -13.2268 9.6063 C 0 0 0 0 0 0 -3.3816 -14.0700 10.7126 C 0 0 0 0 0 0 -2.3098 -14.6771 11.4017 C 0 0 0 0 0 0 -0.9843 -14.4419 10.9875 C 0 0 0 0 0 0 -0.7617 -13.5997 9.8857 C 0 0 0 0 0 0 0.4546 -13.2496 9.3350 O 0 0 0 0 0 0 -0.1809 5.3805 0.8260 H 0 0 0 0 0 0 1.7903 4.5835 -0.4693 H 0 0 0 0 0 0 2.1231 2.1524 -0.8598 H 0 0 0 0 0 0 -1.4917 1.3068 1.3385 H 0 0 0 0 0 0 -1.8222 3.7394 1.7280 H 0 0 0 0 0 0 -0.1383 -0.2322 -0.8328 H 0 0 0 0 0 0 1.5560 -0.1012 -0.3853 H 0 0 0 0 0 0 -0.1022 -1.9046 3.0149 H 0 0 0 0 0 0 -0.5760 -4.4902 1.9190 H 0 0 0 0 0 0 1.1327 -4.3921 2.3036 H 0 0 0 0 0 0 0.5627 -3.7430 4.6679 H 0 0 0 0 0 0 -1.1421 -3.8362 4.2852 H 0 0 0 0 0 0 -0.8931 -6.2713 3.7585 H 0 0 0 0 0 0 0.8075 -6.1849 4.1365 H 0 0 0 0 0 0 0.2497 -5.4905 6.4836 H 0 0 0 0 0 0 -1.4516 -5.5975 6.1229 H 0 0 0 0 0 0 -2.0810 -8.4134 6.4646 H 0 0 0 0 0 0 1.4460 -10.4831 5.7353 H 0 0 0 0 0 0 2.2335 -11.9704 7.6028 H 0 0 0 0 0 0 -2.6447 -11.1528 6.8967 H 0 0 0 0 0 0 -3.9642 -12.7590 9.0902 H 0 0 0 0 0 0 -4.3973 -14.2450 11.0358 H 0 0 0 0 0 0 -2.5046 -15.3167 12.2497 H 0 0 0 0 0 0 -0.1508 -14.8921 11.5049 H 0 0 0 0 0 0 0.2364 -7.2680 8.4985 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 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 18 61 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 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 36 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 M CHG 1 61 -1 M END > ZINC03985995 > 16_S_20_18_15_17 > -70.8918 > 8.19807e-05 > 1 > 16_S_20_18_15_17 > 20_S_21_16_53 $$$$ ZINC03986613 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.5147 -12.5530 0.1863 C 0 0 0 0 0 0 2.2111 -11.1131 0.1885 N 0 0 0 0 0 0 2.0842 -10.3924 -0.9443 C 0 0 0 0 0 0 2.2329 -10.8758 -2.0695 O 0 0 0 0 0 0 1.7547 -8.9987 -0.6878 C 0 0 0 0 0 0 1.5187 -8.1086 -1.6767 C 0 0 0 0 0 0 1.1048 -6.7007 -1.5406 C 0 0 0 0 0 0 1.5960 -5.7546 -2.4630 C 0 0 0 0 0 0 1.2509 -4.3936 -2.3478 C 0 0 0 0 0 0 0.4110 -3.9466 -1.3092 C 0 0 0 0 0 0 -0.0903 -4.8968 -0.3868 C 0 0 0 0 0 0 0.2539 -6.2560 -0.5047 C 0 0 0 0 0 0 0.1319 -2.5980 -1.2636 O 0 0 0 0 0 0 -0.6588 -2.1161 -0.1831 C 0 0 0 0 0 0 -0.8543 -0.6117 -0.2362 C 0 0 0 0 0 0 -1.1823 0.0931 0.9415 C 0 0 0 0 0 0 -1.3820 1.4873 0.9019 C 0 0 0 0 0 0 -1.2595 2.1807 -0.3181 C 0 0 0 0 0 0 -0.9405 1.4808 -1.4972 C 0 0 0 0 0 0 -0.7413 0.0880 -1.4574 C 0 0 0 0 0 0 -0.8281 2.1492 -2.6692 F 0 0 0 0 0 0 1.7701 -8.7050 1.0456 S 0 0 0 0 0 0 2.0292 -10.4565 1.4042 C 0 0 0 0 0 0 2.0751 -11.0992 2.5304 N 0 0 0 0 0 0 1.8332 -10.3750 3.7022 C 0 0 0 0 0 0 2.8122 -10.3691 4.7173 C 0 0 0 0 0 0 2.6044 -9.6369 5.9027 C 0 0 0 0 0 0 1.4157 -8.9010 6.0784 C 0 0 0 0 0 0 0.4178 -8.9081 5.0805 C 0 0 0 0 0 0 0.6219 -9.6730 3.9136 C 0 0 0 0 0 0 -0.8382 -8.0964 5.2423 C 0 0 0 0 0 0 -1.6580 -8.0677 4.2961 O 0 0 0 0 0 0 1.6915 -13.1131 0.6319 H 0 0 0 0 0 0 2.6781 -12.9570 -0.8135 H 0 0 0 0 0 0 3.4157 -12.7550 0.7670 H 0 0 0 0 0 0 1.5668 -8.4679 -2.6958 H 0 0 0 0 0 0 2.2519 -6.0684 -3.2617 H 0 0 0 0 0 0 1.6404 -3.6806 -3.0588 H 0 0 0 0 0 0 -0.7425 -4.6179 0.4272 H 0 0 0 0 0 0 -0.1626 -6.9506 0.2102 H 0 0 0 0 0 0 -0.1821 -2.3709 0.7653 H 0 0 0 0 0 0 -1.6449 -2.5829 -0.2024 H 0 0 0 0 0 0 -1.2801 -0.4371 1.8790 H 0 0 0 0 0 0 -1.6299 2.0228 1.8068 H 0 0 0 0 0 0 -1.4116 3.2490 -0.3551 H 0 0 0 0 0 0 -0.5004 -0.4404 -2.3680 H 0 0 0 0 0 0 3.7306 -10.9210 4.5859 H 0 0 0 0 0 0 3.3577 -9.6279 6.6753 H 0 0 0 0 0 0 1.2537 -8.3204 6.9758 H 0 0 0 0 0 0 -0.1619 -9.6809 3.1693 H 0 0 0 0 0 0 -1.0112 -7.4608 6.3061 O 0 5 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 23 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 22 1 0 0 0 6 7 1 0 0 0 6 36 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 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 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 21 1 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03986613 > 8.88502 > 0.000108519 > 1 $$$$ ZINC03986673 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.7868 4.4133 -4.0748 C 0 0 0 0 0 0 -4.6681 2.9770 -3.5516 C 0 0 0 0 0 0 -5.7761 2.6132 -2.5576 C 0 0 0 0 0 0 -5.5739 1.2702 -2.1478 O 0 0 0 0 0 0 -6.3780 0.7562 -1.1574 C 0 0 0 0 0 0 -6.0335 -0.5138 -0.6572 C 0 0 0 0 0 0 -6.7976 -1.1203 0.3568 C 0 0 0 0 0 0 -7.9223 -0.4566 0.8956 C 0 0 0 0 0 0 -8.2836 0.8063 0.3833 C 0 0 0 0 0 0 -7.5170 1.4132 -0.6314 C 0 0 0 0 0 0 -8.7424 -1.0649 1.9603 C 0 0 0 0 0 0 -8.2970 -1.5980 3.0468 N 0 0 0 0 0 0 -6.9741 -1.5195 3.3410 N 0 0 0 0 0 0 -6.3910 -2.1040 4.3985 C 0 0 0 0 0 0 -7.0049 -2.7852 5.2169 O 0 0 0 0 0 0 -4.8902 -1.8866 4.5835 C 0 0 0 0 0 0 -3.9932 -1.3975 3.0732 S 0 0 0 0 0 0 -2.2870 -1.2359 3.7200 C 0 0 0 0 0 0 -1.9771 -1.4488 4.9646 N 0 0 0 0 0 0 -0.6492 -1.3172 5.3771 C 0 0 0 0 0 0 -0.3203 -1.5499 6.7280 C 0 0 0 0 0 0 1.0126 -1.4254 7.1657 C 0 0 0 0 0 0 2.0244 -1.0676 6.2541 C 0 0 0 0 0 0 1.7014 -0.8340 4.9032 C 0 0 0 0 0 0 0.3648 -0.9589 4.4649 C 0 0 0 0 0 0 -0.0180 -0.7161 3.0344 C 0 0 0 0 0 0 0.8533 -0.4052 2.2157 O 0 0 0 0 0 0 -1.3380 -0.8590 2.7256 N 0 0 0 0 0 0 -1.7247 -0.6029 1.3750 C 0 0 0 0 0 0 -1.6612 -1.6320 0.4098 C 0 0 0 0 0 0 -2.0181 -1.3724 -0.9275 C 0 0 0 0 0 0 -2.4427 -0.0786 -1.3184 C 0 0 0 0 0 0 -2.5101 0.9394 -0.3473 C 0 0 0 0 0 0 -2.1554 0.6861 0.9910 C 0 0 0 0 0 0 -2.7929 0.2651 -2.6044 O 0 0 0 0 0 0 -2.9374 -0.7738 -3.5598 C 0 0 0 0 0 0 -3.9832 4.6375 -4.7768 H 0 0 0 0 0 0 -5.7335 4.5676 -4.5932 H 0 0 0 0 0 0 -4.7270 5.1359 -3.2604 H 0 0 0 0 0 0 -3.6970 2.8434 -3.0730 H 0 0 0 0 0 0 -4.6918 2.2798 -4.3898 H 0 0 0 0 0 0 -6.7529 2.7187 -3.0320 H 0 0 0 0 0 0 -5.7360 3.2839 -1.6977 H 0 0 0 0 0 0 -5.1711 -1.0252 -1.0597 H 0 0 0 0 0 0 -6.5197 -2.1033 0.7103 H 0 0 0 0 0 0 -9.1486 1.3235 0.7738 H 0 0 0 0 0 0 -7.8252 2.3820 -0.9937 H 0 0 0 0 0 0 -9.8231 -1.0511 1.8140 H 0 0 0 0 0 0 -6.4106 -0.9828 2.6964 H 0 0 0 0 0 0 -4.4548 -2.8085 4.9705 H 0 0 0 0 0 0 -4.7502 -1.1230 5.3488 H 0 0 0 0 0 0 -1.0906 -1.8259 7.4342 H 0 0 0 0 0 0 1.2584 -1.6053 8.2023 H 0 0 0 0 0 0 3.0472 -0.9721 6.5895 H 0 0 0 0 0 0 2.4788 -0.5589 4.2037 H 0 0 0 0 0 0 -1.3227 -2.6201 0.6867 H 0 0 0 0 0 0 -1.9424 -2.1792 -1.6398 H 0 0 0 0 0 0 -2.8355 1.9269 -0.6398 H 0 0 0 0 0 0 -2.2032 1.4878 1.7136 H 0 0 0 0 0 0 -3.3105 -0.3517 -4.4928 H 0 0 0 0 0 0 -1.9817 -1.2541 -3.7727 H 0 0 0 0 0 0 -3.6557 -1.5245 -3.2275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 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 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 16 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 18 28 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03986673 > 41.9451 > 0.000109277 > 1 $$$$ ZINC03986684 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.7255 1.7512 1.2597 C 0 0 0 0 0 0 -1.2918 1.5792 -0.2059 C 0 0 0 0 0 0 0.0549 0.9821 -0.3161 N 0 0 0 0 0 0 0.2393 -0.3516 -0.4038 C 0 0 0 0 0 0 -0.6939 -1.1589 -0.3872 O 0 0 0 0 0 0 1.6420 -0.7229 -0.5165 C 0 0 0 0 0 0 2.0413 -2.0115 -0.5961 C 0 0 0 0 0 0 3.4096 -2.5508 -0.7349 C 0 0 0 0 0 0 4.4149 -1.8678 -1.4568 C 0 0 0 0 0 0 5.7169 -2.3910 -1.5482 C 0 0 0 0 0 0 6.0282 -3.6071 -0.9172 C 0 0 0 0 0 0 5.0373 -4.2985 -0.1966 C 0 0 0 0 0 0 3.7225 -3.7766 -0.0963 C 0 0 0 0 0 0 2.7089 -4.3983 0.6041 O 0 0 0 0 0 0 2.9908 -5.5989 1.3090 C 0 0 0 0 0 0 1.7765 -6.1320 2.0662 C 0 0 0 0 0 0 0.5708 -5.3921 2.0739 C 0 0 0 0 0 0 -0.5579 -5.8650 2.7695 C 0 0 0 0 0 0 -0.4944 -7.0839 3.4683 C 0 0 0 0 0 0 0.7002 -7.8284 3.4704 C 0 0 0 0 0 0 1.8361 -7.3605 2.7750 C 0 0 0 0 0 0 3.0512 -8.1640 2.8063 C 0 0 0 0 0 0 4.0162 -8.8017 2.8301 N 0 0 0 0 0 0 2.6396 0.7249 -0.4548 S 0 0 0 0 0 0 1.1893 1.7950 -0.3275 C 0 0 0 0 0 0 1.1031 3.0853 -0.2513 N 0 0 0 0 0 0 2.3118 3.7776 -0.2843 C 0 0 0 0 0 0 3.0023 4.0654 0.9128 C 0 0 0 0 0 0 4.2404 4.7370 0.8716 C 0 0 0 0 0 0 4.8001 5.1398 -0.3606 C 0 0 0 0 0 0 4.0910 4.8746 -1.5523 C 0 0 0 0 0 0 2.8527 4.2036 -1.5166 C 0 0 0 0 0 0 6.1319 5.8403 -0.4036 C 0 0 0 0 0 0 6.5986 6.1738 -1.5161 O 0 0 0 0 0 0 -1.7451 0.7940 1.7820 H 0 0 0 0 0 0 -1.0486 2.4160 1.7979 H 0 0 0 0 0 0 -2.7254 2.1814 1.3192 H 0 0 0 0 0 0 -1.3416 2.5392 -0.7224 H 0 0 0 0 0 0 -2.0218 0.9550 -0.7241 H 0 0 0 0 0 0 1.2676 -2.7676 -0.6013 H 0 0 0 0 0 0 4.1980 -0.9410 -1.9651 H 0 0 0 0 0 0 6.4751 -1.8557 -2.1021 H 0 0 0 0 0 0 7.0290 -4.0084 -0.9845 H 0 0 0 0 0 0 5.3167 -5.2276 0.2748 H 0 0 0 0 0 0 3.3222 -6.3609 0.6015 H 0 0 0 0 0 0 3.7930 -5.4228 2.0278 H 0 0 0 0 0 0 0.5003 -4.4514 1.5454 H 0 0 0 0 0 0 -1.4718 -5.2878 2.7653 H 0 0 0 0 0 0 -1.3611 -7.4459 4.0028 H 0 0 0 0 0 0 0.7430 -8.7638 4.0107 H 0 0 0 0 0 0 2.5965 3.7653 1.8669 H 0 0 0 0 0 0 4.7798 4.9492 1.7838 H 0 0 0 0 0 0 4.5156 5.1924 -2.4939 H 0 0 0 0 0 0 2.3307 4.0111 -2.4416 H 0 0 0 0 0 0 6.7306 6.0583 0.6737 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 25 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 24 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 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 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03986684 > 30.8483 > 7.56901e-05 > 1 $$$$ ZINC03986685 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2783 9.1900 -1.3055 C 0 0 0 0 0 0 -0.5573 8.7640 0.1459 C 0 0 0 0 0 0 -1.4727 7.6060 0.2162 N 0 0 0 0 0 0 -1.0181 6.3347 0.2117 C 0 0 0 0 0 0 0.1822 6.0726 0.1194 O 0 0 0 0 0 0 -2.0966 5.3539 0.3136 C 0 0 0 0 0 0 -1.9972 4.0057 0.3227 C 0 0 0 0 0 0 -0.8129 3.1261 0.3428 C 0 0 0 0 0 0 0.2603 3.3467 1.2336 C 0 0 0 0 0 0 1.3735 2.4871 1.2418 C 0 0 0 0 0 0 1.4180 1.3920 0.3614 C 0 0 0 0 0 0 0.3496 1.1570 -0.5241 C 0 0 0 0 0 0 -0.7752 2.0203 -0.5400 C 0 0 0 0 0 0 -1.8580 1.8509 -1.3782 O 0 0 0 0 0 0 -1.8383 0.7934 -2.3263 C 0 0 0 0 0 0 -3.0887 0.7682 -3.2027 C 0 0 0 0 0 0 -4.0821 1.7624 -3.0420 C 0 0 0 0 0 0 -5.2410 1.7560 -3.8410 C 0 0 0 0 0 0 -5.4204 0.7552 -4.8126 C 0 0 0 0 0 0 -4.4384 -0.2388 -4.9841 C 0 0 0 0 0 0 -3.2738 -0.2387 -4.1862 C 0 0 0 0 0 0 -2.2831 -1.2856 -4.3990 C 0 0 0 0 0 0 -1.4951 -2.1163 -4.5665 N 0 0 0 0 0 0 -3.6428 6.1821 0.3464 S 0 0 0 0 0 0 -2.8529 7.8032 0.2624 C 0 0 0 0 0 0 -3.3747 8.9887 0.2338 N 0 0 0 0 0 0 -4.7669 9.0381 0.2606 C 0 0 0 0 0 0 -5.5017 9.0129 -0.9445 C 0 0 0 0 0 0 -6.9102 9.0219 -0.9154 C 0 0 0 0 0 0 -7.6040 9.0680 0.3133 C 0 0 0 0 0 0 -6.8637 9.1253 1.5143 C 0 0 0 0 0 0 -5.4548 9.1163 1.4908 C 0 0 0 0 0 0 -9.1091 9.0540 0.3421 C 0 0 0 0 0 0 -9.6885 9.0946 1.4507 O 0 0 0 0 0 0 0.4077 10.0366 -1.3351 H 0 0 0 0 0 0 0.1734 8.3779 -1.8765 H 0 0 0 0 0 0 -1.1952 9.4910 -1.8138 H 0 0 0 0 0 0 -0.9481 9.6110 0.7122 H 0 0 0 0 0 0 0.3877 8.5239 0.6363 H 0 0 0 0 0 0 -2.9302 3.4635 0.3733 H 0 0 0 0 0 0 0.2346 4.1831 1.9163 H 0 0 0 0 0 0 2.1916 2.6722 1.9224 H 0 0 0 0 0 0 2.2724 0.7312 0.3648 H 0 0 0 0 0 0 0.4190 0.3054 -1.1826 H 0 0 0 0 0 0 -0.9660 0.8996 -2.9736 H 0 0 0 0 0 0 -1.7642 -0.1602 -1.8009 H 0 0 0 0 0 0 -3.9650 2.5422 -2.3026 H 0 0 0 0 0 0 -5.9924 2.5220 -3.7058 H 0 0 0 0 0 0 -6.3111 0.7520 -5.4248 H 0 0 0 0 0 0 -4.5828 -1.0044 -5.7335 H 0 0 0 0 0 0 -4.9941 8.9735 -1.8964 H 0 0 0 0 0 0 -7.4779 8.9889 -1.8345 H 0 0 0 0 0 0 -7.3962 9.1711 2.4537 H 0 0 0 0 0 0 -4.9114 9.1566 2.4225 H 0 0 0 0 0 0 -9.7292 8.9924 -0.7434 O 0 5 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 38 1 0 0 0 2 39 1 0 0 0 3 25 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 24 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 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 1 0 0 0 15 16 1 0 0 0 15 45 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 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 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 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 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03986685 > 34.9231 > 0.000127225 > 1 $$$$ ZINC03986718 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -5.0881 5.4867 -2.2895 C 0 0 0 0 0 0 -4.9567 3.9614 -2.3739 C 0 0 0 0 0 0 -6.0018 3.2290 -1.5256 C 0 0 0 0 0 0 -5.7865 1.8336 -1.6702 O 0 0 0 0 0 0 -6.5321 0.9724 -0.8973 C 0 0 0 0 0 0 -6.1780 -0.3897 -0.9426 C 0 0 0 0 0 0 -6.8655 -1.3395 -0.1662 C 0 0 0 0 0 0 -7.9275 -0.9388 0.6727 C 0 0 0 0 0 0 -8.3113 0.4173 0.6972 C 0 0 0 0 0 0 -7.6168 1.3692 -0.0764 C 0 0 0 0 0 0 -8.6308 -1.9163 1.5233 C 0 0 0 0 0 0 -8.0609 -2.6924 2.3814 N 0 0 0 0 0 0 -6.7307 -2.5479 2.6132 N 0 0 0 0 0 0 -6.0028 -3.3016 3.4498 C 0 0 0 0 0 0 -6.4607 -4.2491 4.0847 O 0 0 0 0 0 0 -4.5362 -2.9127 3.6209 C 0 0 0 0 0 0 -3.7815 -2.1744 2.1340 S 0 0 0 0 0 0 -2.2108 -1.5218 2.8138 C 0 0 0 0 0 0 -1.8833 -1.6251 4.0679 N 0 0 0 0 0 0 -0.6818 -1.0712 4.5148 C 0 0 0 0 0 0 -0.3342 -1.1853 5.8763 C 0 0 0 0 0 0 0.8695 -0.6288 6.3507 C 0 0 0 0 0 0 1.7323 0.0456 5.4655 C 0 0 0 0 0 0 1.3901 0.1621 4.1042 C 0 0 0 0 0 0 0.1832 -0.3964 3.6290 C 0 0 0 0 0 0 -0.2120 -0.2975 2.1847 C 0 0 0 0 0 0 0.5283 0.2946 1.3925 O 0 0 0 0 0 0 -1.3969 -0.8760 1.8376 N 0 0 0 0 0 0 -1.7576 -0.8529 0.4536 C 0 0 0 0 0 0 -1.3940 -1.9467 -0.3660 C 0 0 0 0 0 0 -1.7197 -1.9496 -1.7347 C 0 0 0 0 0 0 -2.4041 -0.8565 -2.2960 C 0 0 0 0 0 0 -2.7669 0.2371 -1.4882 C 0 0 0 0 0 0 -2.4577 0.2454 -0.1120 C 0 0 0 0 0 0 -2.8742 1.4378 0.7312 C 0 0 0 0 0 0 -4.3314 5.9759 -2.9035 H 0 0 0 0 0 0 -6.0655 5.8189 -2.6407 H 0 0 0 0 0 0 -4.9615 5.8381 -1.2650 H 0 0 0 0 0 0 -3.9575 3.6657 -2.0518 H 0 0 0 0 0 0 -5.0496 3.6456 -3.4136 H 0 0 0 0 0 0 -7.0064 3.4919 -1.8605 H 0 0 0 0 0 0 -5.8993 3.5236 -0.4797 H 0 0 0 0 0 0 -5.3626 -0.7094 -1.5750 H 0 0 0 0 0 0 -6.5703 -2.3787 -0.2159 H 0 0 0 0 0 0 -9.1293 0.7386 1.3265 H 0 0 0 0 0 0 -7.9345 2.3992 -0.0213 H 0 0 0 0 0 0 -9.7151 -1.9748 1.4221 H 0 0 0 0 0 0 -6.2779 -1.8020 2.1040 H 0 0 0 0 0 0 -3.9602 -3.7904 3.9155 H 0 0 0 0 0 0 -4.4846 -2.2040 4.4476 H 0 0 0 0 0 0 -0.9909 -1.7009 6.5626 H 0 0 0 0 0 0 1.1307 -0.7200 7.3950 H 0 0 0 0 0 0 2.6563 0.4722 5.8288 H 0 0 0 0 0 0 2.0541 0.6782 3.4245 H 0 0 0 0 0 0 -0.8550 -2.7856 0.0506 H 0 0 0 0 0 0 -1.4352 -2.7861 -2.3564 H 0 0 0 0 0 0 -2.6476 -0.8531 -3.3487 H 0 0 0 0 0 0 -3.2912 1.0701 -1.9342 H 0 0 0 0 0 0 -1.9948 1.9799 1.0801 H 0 0 0 0 0 0 -3.4911 2.1311 0.1588 H 0 0 0 0 0 0 -3.4536 1.1164 1.5964 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 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 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 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 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 28 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03986718 > 39.2877 > 0.000110697 > 1 $$$$ ZINC03986786 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.9632 -0.7681 1.9247 C 0 0 0 0 0 0 -2.9793 -1.1822 1.0234 O 0 0 0 0 0 0 -2.5936 -1.7672 -0.1626 C 0 0 0 0 0 0 -3.6196 -2.1523 -1.0475 C 0 0 0 0 0 0 -3.3198 -2.7572 -2.2825 C 0 0 0 0 0 0 -1.9752 -2.9808 -2.6543 C 0 0 0 0 0 0 -0.9402 -2.6011 -1.7715 C 0 0 0 0 0 0 -1.2472 -2.0017 -0.5349 C 0 0 0 0 0 0 -1.6683 -3.5878 -3.9117 N 0 0 0 0 0 0 -1.3425 -4.9114 -3.9068 C 0 0 0 0 0 0 -1.1842 -5.5815 -2.8811 O 0 0 0 0 0 0 -1.1713 -5.5629 -5.2480 C 0 0 0 0 0 0 -0.8626 -6.9358 -5.3679 C 0 0 0 0 0 0 -0.7217 -7.5174 -6.6428 C 0 0 0 0 0 0 -0.8897 -6.7282 -7.7967 C 0 0 0 0 0 0 -1.1967 -5.3588 -7.6768 C 0 0 0 0 0 0 -1.3383 -4.7712 -6.4032 C 0 0 0 0 0 0 -1.6293 -3.4084 -6.3081 N 0 0 0 0 0 0 -1.7638 -2.8626 -5.1356 C 0 0 0 0 0 0 -2.0550 -1.0718 -4.8933 S 0 0 0 0 0 0 -2.2222 -0.4948 -6.6101 C 0 0 0 0 0 0 -2.2724 1.0250 -6.7074 C 0 0 0 0 0 0 -3.1992 1.5752 -7.2982 O 0 0 0 0 0 0 -1.2598 1.6848 -6.1266 N 0 0 0 0 0 0 -1.1665 3.0343 -6.0269 N 0 0 0 0 0 0 -0.1875 3.5614 -5.3723 C 0 0 0 0 0 0 0.8487 2.8335 -4.6115 C 0 0 0 0 0 0 2.1963 3.2313 -4.7449 C 0 0 0 0 0 0 3.2140 2.5495 -4.0492 C 0 0 0 0 0 0 2.8902 1.4672 -3.2093 C 0 0 0 0 0 0 1.5449 1.0768 -3.0488 C 0 0 0 0 0 0 0.5300 1.7642 -3.7413 C 0 0 0 0 0 0 1.2088 0.0200 -2.2446 O 0 0 0 0 0 0 1.5121 0.1162 -0.9115 C 0 0 0 0 0 0 2.3166 -0.8754 -0.3160 C 0 0 0 0 0 0 2.6195 -0.8113 1.0581 C 0 0 0 0 0 0 2.1176 0.2462 1.8416 C 0 0 0 0 0 0 1.3103 1.2376 1.2508 C 0 0 0 0 0 0 1.0033 1.1702 -0.1223 C 0 0 0 0 0 0 -1.3209 -0.0105 1.4752 H 0 0 0 0 0 0 -2.4233 -0.3272 2.8087 H 0 0 0 0 0 0 -1.3532 -1.6098 2.2555 H 0 0 0 0 0 0 -4.6497 -1.9827 -0.7705 H 0 0 0 0 0 0 -4.1271 -3.0468 -2.9397 H 0 0 0 0 0 0 0.0939 -2.7704 -2.0346 H 0 0 0 0 0 0 -0.4286 -1.7309 0.1133 H 0 0 0 0 0 0 -0.7373 -7.5434 -4.4822 H 0 0 0 0 0 0 -0.4869 -8.5683 -6.7343 H 0 0 0 0 0 0 -0.7830 -7.1728 -8.7755 H 0 0 0 0 0 0 -1.3221 -4.7599 -8.5677 H 0 0 0 0 0 0 -3.1266 -0.9208 -7.0458 H 0 0 0 0 0 0 -1.3801 -0.8479 -7.2055 H 0 0 0 0 0 0 -0.5270 1.1633 -5.6688 H 0 0 0 0 0 0 -0.1020 4.6485 -5.3939 H 0 0 0 0 0 0 2.4589 4.0547 -5.3948 H 0 0 0 0 0 0 4.2448 2.8529 -4.1637 H 0 0 0 0 0 0 3.6720 0.9398 -2.6813 H 0 0 0 0 0 0 -0.4978 1.4659 -3.5887 H 0 0 0 0 0 0 2.6974 -1.6893 -0.9155 H 0 0 0 0 0 0 3.2364 -1.5743 1.5107 H 0 0 0 0 0 0 2.3513 0.2961 2.8957 H 0 0 0 0 0 0 0.9219 2.0478 1.8510 H 0 0 0 0 0 0 0.3748 1.9261 -0.5701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 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 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 39 63 1 0 0 0 M END > ZINC03986786 > 46.697 > 7.90147e-05 > 1 $$$$ ZINC03986812 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7500 -3.5501 -0.9498 C 0 0 0 0 0 0 -4.5044 -2.2570 -0.1771 C 0 0 0 0 0 0 -5.4142 -1.6274 0.6033 C 0 0 0 0 0 0 -6.7812 -2.0635 0.9396 C 0 0 0 0 0 0 -7.7946 -1.0872 1.0486 C 0 0 0 0 0 0 -9.1190 -1.4567 1.3548 C 0 0 0 0 0 0 -9.4436 -2.8113 1.5556 C 0 0 0 0 0 0 -8.4411 -3.7935 1.4504 C 0 0 0 0 0 0 -7.1179 -3.4208 1.1432 C 0 0 0 0 0 0 -3.1919 -1.6424 -0.2919 C 0 0 0 0 0 0 -2.2152 -2.1096 -0.9837 N 0 0 0 0 0 0 -1.0571 -1.4055 -0.9780 N 0 0 0 0 0 0 0.0450 -1.7593 -1.6582 C 0 0 0 0 0 0 0.1093 -2.7703 -2.3532 O 0 0 0 0 0 0 1.2726 -0.8549 -1.5441 C 0 0 0 0 0 0 0.9730 0.7390 -0.7134 S 0 0 0 0 0 0 2.6423 1.4930 -0.7606 C 0 0 0 0 0 0 3.6726 0.9106 -1.2981 N 0 0 0 0 0 0 4.9058 1.5671 -1.3089 C 0 0 0 0 0 0 6.0201 0.9308 -1.8929 C 0 0 0 0 0 0 7.2724 1.5749 -1.9190 C 0 0 0 0 0 0 7.4171 2.8598 -1.3612 C 0 0 0 0 0 0 6.3074 3.5003 -0.7765 C 0 0 0 0 0 0 5.0520 2.8541 -0.7504 C 0 0 0 0 0 0 3.8482 3.5035 -0.1329 C 0 0 0 0 0 0 3.9479 4.6326 0.3580 O 0 0 0 0 0 0 2.6918 2.7831 -0.1559 N 0 0 0 0 0 0 1.5423 3.3607 0.4647 C 0 0 0 0 0 0 0.7223 4.2585 -0.2534 C 0 0 0 0 0 0 -0.4246 4.8089 0.3507 C 0 0 0 0 0 0 -0.7676 4.4697 1.6833 C 0 0 0 0 0 0 0.0604 3.5779 2.3933 C 0 0 0 0 0 0 1.2097 3.0270 1.7960 C 0 0 0 0 0 0 -1.8727 4.9546 2.3470 O 0 0 0 0 0 0 -2.6695 5.9326 1.6949 C 0 0 0 0 0 0 -4.4578 -4.4132 -0.3513 H 0 0 0 0 0 0 -5.7995 -3.6534 -1.2246 H 0 0 0 0 0 0 -4.1852 -3.5834 -1.8827 H 0 0 0 0 0 0 -5.1366 -0.6993 1.0850 H 0 0 0 0 0 0 -7.5609 -0.0446 0.8901 H 0 0 0 0 0 0 -9.8864 -0.7004 1.4331 H 0 0 0 0 0 0 -10.4590 -3.0968 1.7902 H 0 0 0 0 0 0 -8.6850 -4.8341 1.6070 H 0 0 0 0 0 0 -6.3598 -4.1868 1.0822 H 0 0 0 0 0 0 -3.0805 -0.7170 0.2765 H 0 0 0 0 0 0 -1.0452 -0.5576 -0.4300 H 0 0 0 0 0 0 1.6547 -0.6665 -2.5480 H 0 0 0 0 0 0 2.0484 -1.4001 -1.0059 H 0 0 0 0 0 0 5.9179 -0.0549 -2.3243 H 0 0 0 0 0 0 8.1225 1.0822 -2.3680 H 0 0 0 0 0 0 8.3779 3.3541 -1.3812 H 0 0 0 0 0 0 6.4197 4.4866 -0.3477 H 0 0 0 0 0 0 0.9702 4.5313 -1.2693 H 0 0 0 0 0 0 -1.0249 5.4914 -0.2308 H 0 0 0 0 0 0 -0.1892 3.3203 3.4122 H 0 0 0 0 0 0 1.8314 2.3502 2.3644 H 0 0 0 0 0 0 -2.0859 6.8190 1.4420 H 0 0 0 0 0 0 -3.1308 5.5326 0.7911 H 0 0 0 0 0 0 -3.4717 6.2464 2.3627 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 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 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 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03986812 > 44.2309 > 0.000117506 > 1 $$$$ ZINC03987179 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 13.5818 -7.7700 -1.4190 C 0 0 0 0 0 0 13.5851 -6.4994 -0.7852 O 0 0 0 0 0 0 12.5387 -5.6418 -1.0441 C 0 0 0 0 0 0 12.5642 -4.3904 -0.4004 C 0 0 0 0 0 0 11.5355 -3.4516 -0.6065 C 0 0 0 0 0 0 10.4545 -3.7440 -1.4635 C 0 0 0 0 0 0 10.4264 -4.9993 -2.1125 C 0 0 0 0 0 0 11.4554 -5.9394 -1.9062 C 0 0 0 0 0 0 9.4045 -2.7267 -1.6493 C 0 0 0 0 0 0 8.3296 -2.8227 -2.4571 C 0 0 0 0 0 0 7.3720 -1.7348 -2.5338 C 0 0 0 0 0 0 7.4214 -0.6854 -1.8944 O 0 0 0 0 0 0 6.3874 -2.0002 -3.3947 N 0 0 0 0 0 0 5.1984 -1.1811 -3.5849 C 0 0 0 0 0 0 3.9642 -2.0546 -3.3741 C 0 0 0 0 0 0 3.9804 -3.2245 -3.7603 O 0 0 0 0 0 0 2.9096 -1.4783 -2.7802 N 0 0 0 0 0 0 1.7455 -2.1213 -2.5031 N 0 0 0 0 0 0 0.7674 -1.4886 -1.9481 C 0 0 0 0 0 0 0.6969 -0.0348 -1.6877 C 0 0 0 0 0 0 1.0233 0.8878 -2.7079 C 0 0 0 0 0 0 0.9480 2.2704 -2.4720 C 0 0 0 0 0 0 0.5349 2.7453 -1.2165 C 0 0 0 0 0 0 0.1887 1.8369 -0.1987 C 0 0 0 0 0 0 0.2605 0.4377 -0.4233 C 0 0 0 0 0 0 -0.0675 -0.4997 0.5350 O 0 0 0 0 0 0 -0.4651 -0.0596 1.8280 C 0 0 0 0 0 0 -0.7512 -1.2223 2.7610 C 0 0 0 0 0 0 -0.1030 -2.4635 2.5805 C 0 0 0 0 0 0 -0.3600 -3.5328 3.4607 C 0 0 0 0 0 0 -1.2615 -3.3647 4.5294 C 0 0 0 0 0 0 -1.9041 -2.1260 4.7189 C 0 0 0 0 0 0 -1.6472 -1.0565 3.8385 C 0 0 0 0 0 0 1.4346 3.5699 -3.9370 Br 0 0 0 0 0 0 13.6118 -7.6736 -2.5051 H 0 0 0 0 0 0 14.4677 -8.3266 -1.1133 H 0 0 0 0 0 0 12.7085 -8.3567 -1.1312 H 0 0 0 0 0 0 13.3842 -4.1492 0.2598 H 0 0 0 0 0 0 11.5838 -2.4995 -0.0985 H 0 0 0 0 0 0 9.6186 -5.2657 -2.7753 H 0 0 0 0 0 0 11.3886 -6.8840 -2.4230 H 0 0 0 0 0 0 9.5280 -1.8219 -1.0681 H 0 0 0 0 0 0 8.1722 -3.7079 -3.0521 H 0 0 0 0 0 0 6.3412 -2.9151 -3.8201 H 0 0 0 0 0 0 5.1903 -0.7948 -4.6040 H 0 0 0 0 0 0 5.1751 -0.3221 -2.9118 H 0 0 0 0 0 0 2.9736 -0.5239 -2.4609 H 0 0 0 0 0 0 -0.0919 -2.0795 -1.6279 H 0 0 0 0 0 0 1.3194 0.5393 -3.6870 H 0 0 0 0 0 0 0.4781 3.8095 -1.0386 H 0 0 0 0 0 0 -0.1310 2.2442 0.7481 H 0 0 0 0 0 0 0.3225 0.5456 2.2796 H 0 0 0 0 0 0 -1.3637 0.5543 1.7482 H 0 0 0 0 0 0 0.5932 -2.6001 1.7651 H 0 0 0 0 0 0 0.1362 -4.4816 3.3157 H 0 0 0 0 0 0 -1.4580 -4.1853 5.2044 H 0 0 0 0 0 0 -2.5933 -1.9963 5.5408 H 0 0 0 0 0 0 -2.1419 -0.1086 3.9929 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 19 20 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 34 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 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03987179 > -7.16344 > 8.24223e-05 > 1 $$$$ ZINC03987262 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -11.6026 -3.6097 -1.5274 C 0 0 0 0 0 0 -10.6811 -2.8393 -0.7705 O 0 0 0 0 0 0 -11.1640 -2.0196 0.2303 C 0 0 0 0 0 0 -12.5443 -1.9107 0.5392 C 0 0 0 0 0 0 -12.9859 -1.0654 1.5728 C 0 0 0 0 0 0 -12.0548 -0.3181 2.3118 C 0 0 0 0 0 0 -10.6837 -0.4175 2.0153 C 0 0 0 0 0 0 -10.2236 -1.2603 0.9753 C 0 0 0 0 0 0 -8.7814 -1.3796 0.6674 C 0 0 0 0 0 0 -7.7601 -0.8632 1.3814 C 0 0 0 0 0 0 -6.3883 -1.0529 0.9457 C 0 0 0 0 0 0 -6.0291 -1.6410 -0.0724 O 0 0 0 0 0 0 -5.5204 -0.4946 1.7920 N 0 0 0 0 0 0 -4.0887 -0.3564 1.5586 C 0 0 0 0 0 0 -3.6970 1.1098 1.7344 C 0 0 0 0 0 0 -4.3550 1.8331 2.4861 O 0 0 0 0 0 0 -2.6227 1.5339 1.0589 N 0 0 0 0 0 0 -2.1412 2.8054 1.1001 N 0 0 0 0 0 0 -1.0965 3.1049 0.4009 C 0 0 0 0 0 0 -0.4686 4.4076 0.3277 C 0 0 0 0 0 0 -0.8019 5.6227 0.9525 C 0 0 0 0 0 0 0.0089 6.7482 0.6823 C 0 0 0 0 0 0 1.1185 6.6432 -0.1922 C 0 0 0 0 0 0 1.4378 5.4130 -0.8110 C 0 0 0 0 0 0 0.6195 4.3008 -0.5297 C 0 0 0 0 0 0 0.7248 2.9772 -1.0116 N 0 0 0 0 0 0 -0.2817 2.2298 -0.4933 C 0 0 0 0 0 0 -0.5297 1.0385 -0.7059 O 0 0 0 0 0 0 1.8202 2.5717 -1.9072 C 0 0 0 0 0 0 2.0211 1.0776 -2.1352 C 0 0 0 0 0 0 1.5985 0.4938 -3.3497 C 0 0 0 0 0 0 1.7715 -0.8857 -3.5742 C 0 0 0 0 0 0 2.3683 -1.6905 -2.5856 C 0 0 0 0 0 0 2.7906 -1.1145 -1.3722 C 0 0 0 0 0 0 2.6191 0.2644 -1.1425 C 0 0 0 0 0 0 3.1479 0.9352 0.3606 Cl 0 0 0 0 0 0 -12.3071 -2.9739 -2.0652 H 0 0 0 0 0 0 -11.0569 -4.1947 -2.2677 H 0 0 0 0 0 0 -12.1518 -4.3089 -0.8956 H 0 0 0 0 0 0 -13.2909 -2.4689 -0.0034 H 0 0 0 0 0 0 -14.0399 -0.9914 1.7978 H 0 0 0 0 0 0 -12.3905 0.3330 3.1060 H 0 0 0 0 0 0 -9.9964 0.1750 2.5975 H 0 0 0 0 0 0 -8.5391 -1.9334 -0.2301 H 0 0 0 0 0 0 -7.9519 -0.3056 2.2836 H 0 0 0 0 0 0 -5.8753 0.0612 2.5565 H 0 0 0 0 0 0 -3.7987 -0.7007 0.5638 H 0 0 0 0 0 0 -3.5459 -0.9622 2.2838 H 0 0 0 0 0 0 -2.1068 0.9025 0.4486 H 0 0 0 0 0 0 -1.6521 5.6889 1.6172 H 0 0 0 0 0 0 -0.2203 7.6968 1.1471 H 0 0 0 0 0 0 1.7283 7.5142 -0.3875 H 0 0 0 0 0 0 2.2858 5.3405 -1.4767 H 0 0 0 0 0 0 1.6590 3.0570 -2.8700 H 0 0 0 0 0 0 2.7574 2.9778 -1.5256 H 0 0 0 0 0 0 1.1296 1.0988 -4.1117 H 0 0 0 0 0 0 1.4399 -1.3278 -4.5029 H 0 0 0 0 0 0 2.4974 -2.7496 -2.7547 H 0 0 0 0 0 0 3.2441 -1.7318 -0.6110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 M END > ZINC03987262 > 19.0087 > 5.86884e-05 > 1 $$$$ ZINC03987497 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.3083 -4.0981 -9.5482 C 0 0 0 0 0 0 0.8608 -3.3993 -9.8957 C 0 0 0 0 0 0 0.8921 -1.9946 -9.7987 C 0 0 0 0 0 0 2.0714 -1.3017 -10.1294 C 0 0 0 0 0 0 2.0845 0.0964 -9.9915 C 0 0 0 0 0 0 0.9236 0.7394 -9.5384 C 0 0 0 0 0 0 -0.2156 0.0872 -9.2344 N 0 0 0 0 0 0 -0.2419 -1.2629 -9.3585 C 0 0 0 0 0 0 -1.4231 -1.9836 -9.0306 C 0 0 0 0 0 0 -1.4435 -3.3904 -9.1139 C 0 0 0 0 0 0 -2.5615 -1.3551 -8.5775 O 0 0 0 0 0 0 -3.2594 -0.5632 -9.5425 C 0 0 0 0 0 0 -3.6701 0.7650 -8.9006 C 0 0 0 0 0 0 -4.8107 1.2078 -9.0472 O 0 0 0 0 0 0 -2.7151 1.3787 -8.1909 N 0 0 0 0 0 0 -2.8774 2.5180 -7.4647 N 0 0 0 0 0 0 -1.9353 2.8999 -6.6706 C 0 0 0 0 0 0 -0.7134 2.1362 -6.3569 C 0 0 0 0 0 0 -0.7742 0.7798 -5.9662 C 0 0 0 0 0 0 0.4068 0.0502 -5.7359 C 0 0 0 0 0 0 1.6691 0.6687 -5.8961 C 0 0 0 0 0 0 1.7240 2.0390 -6.2161 C 0 0 0 0 0 0 0.5425 2.7710 -6.4446 C 0 0 0 0 0 0 2.8631 -0.0002 -5.7674 O 0 0 0 0 0 0 2.8621 -1.3900 -6.0843 C 0 0 0 0 0 0 4.1831 -1.8304 -6.6805 C 0 0 0 0 0 0 5.4084 -1.4271 -6.1112 C 0 0 0 0 0 0 6.6241 -1.8314 -6.6995 C 0 0 0 0 0 0 6.6149 -2.6279 -7.8637 C 0 0 0 0 0 0 5.3929 -3.0356 -8.4419 C 0 0 0 0 0 0 4.1849 -2.6506 -7.8258 C 0 0 0 0 0 0 5.3675 -3.8484 -9.7071 C 0 0 0 0 0 0 4.2582 -4.0922 -10.2362 O 0 0 0 0 0 0 -0.3230 -5.1776 -9.6119 H 0 0 0 0 0 0 1.7442 -3.9396 -10.2210 H 0 0 0 0 0 0 2.9534 -1.8377 -10.4609 H 0 0 0 0 0 0 2.9827 0.6540 -10.2156 H 0 0 0 0 0 0 0.9079 1.8123 -9.4141 H 0 0 0 0 0 0 -2.3393 -3.9280 -8.8418 H 0 0 0 0 0 0 -4.1507 -1.1033 -9.8626 H 0 0 0 0 0 0 -2.6716 -0.3584 -10.4389 H 0 0 0 0 0 0 -1.7956 0.9405 -8.1729 H 0 0 0 0 0 0 -2.0418 3.8740 -6.1927 H 0 0 0 0 0 0 -1.7294 0.2828 -5.8696 H 0 0 0 0 0 0 0.3268 -0.9911 -5.4620 H 0 0 0 0 0 0 2.6860 2.5184 -6.3238 H 0 0 0 0 0 0 0.6090 3.8120 -6.7251 H 0 0 0 0 0 0 2.6658 -1.9704 -5.1825 H 0 0 0 0 0 0 2.0809 -1.6335 -6.8071 H 0 0 0 0 0 0 5.4128 -0.8008 -5.2319 H 0 0 0 0 0 0 7.5651 -1.5226 -6.2706 H 0 0 0 0 0 0 7.5408 -2.9285 -8.3339 H 0 0 0 0 0 0 3.2544 -2.9799 -8.2630 H 0 0 0 0 0 0 6.4508 -4.2329 -10.1989 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 8 1 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 7 2 0 0 0 6 38 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 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 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 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 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03987497 > 11.3411 > 0.000126078 > 1 $$$$ ZINC03987776 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.7249 0.7917 -1.2468 C 0 0 0 0 0 0 3.5354 2.2158 -0.6993 C 0 0 0 0 0 0 2.9216 3.1204 -1.6666 N 0 0 0 0 0 0 3.4858 4.1100 -2.3982 C 0 0 0 0 0 0 2.5969 4.7699 -3.1487 N 0 0 0 0 0 0 1.3780 4.1862 -2.9003 N 0 0 0 0 0 0 1.6221 3.2226 -2.0136 C 0 0 0 0 0 0 0.3894 2.1677 -1.3250 S 0 0 0 0 0 0 -1.0366 2.6131 -2.3826 C 0 0 0 0 0 0 -2.2120 1.6416 -2.2662 C 0 0 0 0 0 0 -3.3475 2.0013 -2.5683 O 0 0 0 0 0 0 -1.9088 0.4085 -1.8395 N 0 0 0 0 0 0 -2.7756 -0.6216 -1.6612 N 0 0 0 0 0 0 -2.3131 -1.7355 -1.2023 C 0 0 0 0 0 0 -0.9180 -1.9454 -0.7701 C 0 0 0 0 0 0 -0.1310 -2.9359 -1.3916 C 0 0 0 0 0 0 1.2286 -3.0836 -1.0500 C 0 0 0 0 0 0 1.8172 -2.2429 -0.0731 C 0 0 0 0 0 0 1.0124 -1.2902 0.5799 C 0 0 0 0 0 0 -0.3440 -1.1406 0.2381 C 0 0 0 0 0 0 3.1446 -2.2812 0.2861 O 0 0 0 0 0 0 4.0446 -3.0073 -0.5420 C 0 0 0 0 0 0 5.4935 -2.7536 -0.1664 C 0 0 0 0 0 0 6.5075 -2.9029 -1.1363 C 0 0 0 0 0 0 7.8554 -2.6767 -0.7945 C 0 0 0 0 0 0 8.1962 -2.3053 0.5204 C 0 0 0 0 0 0 7.1888 -2.1632 1.4942 C 0 0 0 0 0 0 5.8411 -2.3896 1.1523 C 0 0 0 0 0 0 4.8995 4.4769 -2.3836 C 0 0 0 0 0 0 5.9031 3.5167 -2.6379 C 0 0 0 0 0 0 7.2626 3.8853 -2.6108 C 0 0 0 0 0 0 7.6256 5.2177 -2.3347 C 0 0 0 0 0 0 6.6290 6.1823 -2.0905 C 0 0 0 0 0 0 5.2698 5.8124 -2.1171 C 0 0 0 0 0 0 2.7705 0.3260 -1.4929 H 0 0 0 0 0 0 4.3410 0.7771 -2.1447 H 0 0 0 0 0 0 4.2123 0.1580 -0.5049 H 0 0 0 0 0 0 4.4931 2.6272 -0.3801 H 0 0 0 0 0 0 2.9095 2.1903 0.1936 H 0 0 0 0 0 0 -0.7289 2.6249 -3.4285 H 0 0 0 0 0 0 -1.3717 3.6207 -2.1344 H 0 0 0 0 0 0 -0.9458 0.2210 -1.5954 H 0 0 0 0 0 0 -2.9906 -2.5878 -1.1414 H 0 0 0 0 0 0 -0.5590 -3.5667 -2.1579 H 0 0 0 0 0 0 1.8029 -3.8416 -1.5606 H 0 0 0 0 0 0 1.4479 -0.6522 1.3353 H 0 0 0 0 0 0 -0.9384 -0.3872 0.7368 H 0 0 0 0 0 0 3.8501 -4.0771 -0.4554 H 0 0 0 0 0 0 3.9047 -2.7204 -1.5858 H 0 0 0 0 0 0 6.2545 -3.1901 -2.1465 H 0 0 0 0 0 0 8.6288 -2.7901 -1.5406 H 0 0 0 0 0 0 9.2300 -2.1330 0.7834 H 0 0 0 0 0 0 7.4492 -1.8823 2.5045 H 0 0 0 0 0 0 5.0734 -2.2816 1.9053 H 0 0 0 0 0 0 5.6326 2.4970 -2.8642 H 0 0 0 0 0 0 8.0272 3.1473 -2.8070 H 0 0 0 0 0 0 8.6682 5.5020 -2.3170 H 0 0 0 0 0 0 6.9056 7.2068 -1.8864 H 0 0 0 0 0 0 4.5048 6.5545 -1.9353 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 38 1 0 0 0 2 39 1 0 0 0 3 7 1 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 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 40 1 0 0 0 9 41 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 13 14 2 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 22 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 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC03987776 > 30.8946 > 0.00010803 > 1 $$$$ ZINC03987781 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.0140 5.8586 -0.2690 C 0 0 0 0 0 0 2.9798 6.2311 1.2182 C 0 0 0 0 0 0 1.7308 5.8287 1.8550 N 0 0 0 0 0 0 0.5453 6.4804 1.9079 C 0 0 0 0 0 0 -0.3969 5.7885 2.5549 N 0 0 0 0 0 0 0.2020 4.6256 2.9684 N 0 0 0 0 0 0 1.4567 4.6931 2.5292 C 0 0 0 0 0 0 2.6515 3.4081 2.7473 S 0 0 0 0 0 0 1.9202 2.5066 4.1664 C 0 0 0 0 0 0 0.8406 1.4730 3.8226 C 0 0 0 0 0 0 0.5458 0.6079 4.6450 O 0 0 0 0 0 0 0.2706 1.5692 2.6150 N 0 0 0 0 0 0 -0.8188 0.8811 2.1929 N 0 0 0 0 0 0 -1.2907 1.1533 1.0244 C 0 0 0 0 0 0 -0.6350 2.0349 0.0414 C 0 0 0 0 0 0 0.6517 1.7228 -0.4473 C 0 0 0 0 0 0 1.2744 2.5641 -1.3864 C 0 0 0 0 0 0 0.6170 3.7226 -1.8410 C 0 0 0 0 0 0 -0.6723 4.0528 -1.3544 C 0 0 0 0 0 0 -1.2874 3.1978 -0.4169 C 0 0 0 0 0 0 -1.3797 5.1706 -1.7373 O 0 0 0 0 0 0 -0.8198 6.0196 -2.7327 C 0 0 0 0 0 0 -1.7148 7.2028 -3.0534 C 0 0 0 0 0 0 -3.0976 7.1606 -2.7717 C 0 0 0 0 0 0 -3.9161 8.2678 -3.0691 C 0 0 0 0 0 0 -3.3574 9.4201 -3.6547 C 0 0 0 0 0 0 -1.9807 9.4633 -3.9472 C 0 0 0 0 0 0 -1.1624 8.3555 -3.6511 C 0 0 0 0 0 0 0.2674 7.7887 1.3237 C 0 0 0 0 0 0 1.0089 8.9267 1.7045 C 0 0 0 0 0 0 0.7317 10.1839 1.1313 C 0 0 0 0 0 0 -0.3038 10.3224 0.1736 C 0 0 0 0 0 0 -1.0521 9.1844 -0.1850 C 0 0 0 0 0 0 -0.7727 7.9270 0.3837 C 0 0 0 0 0 0 -0.6407 11.5084 -0.4402 O 0 0 0 0 0 0 0.0626 12.6825 -0.0626 C 0 0 0 0 0 0 3.9421 6.1944 -0.7323 H 0 0 0 0 0 0 2.9514 4.7786 -0.4028 H 0 0 0 0 0 0 2.1867 6.3166 -0.8123 H 0 0 0 0 0 0 3.1175 7.3040 1.3360 H 0 0 0 0 0 0 3.8158 5.7666 1.7417 H 0 0 0 0 0 0 1.5178 3.2134 4.8924 H 0 0 0 0 0 0 2.7267 1.9762 4.6722 H 0 0 0 0 0 0 0.5713 2.3153 2.0058 H 0 0 0 0 0 0 -2.2406 0.7021 0.7357 H 0 0 0 0 0 0 1.1596 0.8314 -0.1043 H 0 0 0 0 0 0 2.2576 2.3181 -1.7611 H 0 0 0 0 0 0 1.1269 4.3421 -2.5628 H 0 0 0 0 0 0 -2.2677 3.4501 -0.0376 H 0 0 0 0 0 0 0.1414 6.4046 -2.3884 H 0 0 0 0 0 0 -0.6530 5.4603 -3.6545 H 0 0 0 0 0 0 -3.5343 6.2811 -2.3204 H 0 0 0 0 0 0 -4.9726 8.2329 -2.8454 H 0 0 0 0 0 0 -3.9849 10.2708 -3.8791 H 0 0 0 0 0 0 -1.5517 10.3482 -4.3947 H 0 0 0 0 0 0 -0.1064 8.3984 -3.8739 H 0 0 0 0 0 0 1.7874 8.8404 2.4479 H 0 0 0 0 0 0 1.3237 11.0286 1.4479 H 0 0 0 0 0 0 -1.8525 9.2785 -0.9049 H 0 0 0 0 0 0 -1.3625 7.0662 0.1012 H 0 0 0 0 0 0 -0.3313 13.5322 -0.6200 H 0 0 0 0 0 0 -0.0630 12.8983 0.9993 H 0 0 0 0 0 0 1.1257 12.6016 -0.2929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 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 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 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 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 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03987781 > 25.7087 > 0.000141858 > 1 $$$$ ZINC03987810 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.3650 -4.0249 -0.4604 C 0 0 0 0 0 0 2.0976 -4.5162 -1.7182 C 0 0 0 0 0 0 1.4245 -4.1431 -2.9564 N 0 0 0 0 0 0 1.7684 -3.2065 -3.8704 C 0 0 0 0 0 0 0.9474 -3.1900 -4.9267 N 0 0 0 0 0 0 0.0047 -4.1647 -4.6950 N 0 0 0 0 0 0 0.3379 -4.7043 -3.5239 C 0 0 0 0 0 0 -0.5232 -6.0415 -2.7659 S 0 0 0 0 0 0 -1.1506 -6.8931 -4.2593 C 0 0 0 0 0 0 -1.3134 -8.4031 -4.0750 C 0 0 0 0 0 0 -2.1066 -9.0330 -4.7705 O 0 0 0 0 0 0 -0.5290 -8.9624 -3.1439 N 0 0 0 0 0 0 -0.4628 -10.2812 -2.8222 N 0 0 0 0 0 0 0.3880 -10.6425 -1.9215 C 0 0 0 0 0 0 1.2510 -9.7035 -1.1814 C 0 0 0 0 0 0 2.6497 -9.7493 -1.3505 C 0 0 0 0 0 0 3.4696 -8.7703 -0.7538 C 0 0 0 0 0 0 2.8954 -7.7346 0.0224 C 0 0 0 0 0 0 1.5058 -7.7380 0.2479 C 0 0 0 0 0 0 0.6858 -8.7113 -0.3516 C 0 0 0 0 0 0 3.6119 -6.6915 0.5597 O 0 0 0 0 0 0 4.8381 -6.3391 -0.0719 C 0 0 0 0 0 0 5.2192 -4.8981 0.2139 C 0 0 0 0 0 0 5.8768 -4.1318 -0.7721 C 0 0 0 0 0 0 6.2165 -2.7891 -0.5171 C 0 0 0 0 0 0 5.9074 -2.2081 0.7277 C 0 0 0 0 0 0 5.2617 -2.9721 1.7191 C 0 0 0 0 0 0 4.9206 -4.3149 1.4635 C 0 0 0 0 0 0 2.9250 -2.3193 -3.7747 C 0 0 0 0 0 0 3.1289 -1.5128 -2.6343 C 0 0 0 0 0 0 4.2605 -0.6793 -2.5449 C 0 0 0 0 0 0 5.1965 -0.6425 -3.5986 C 0 0 0 0 0 0 4.9915 -1.4392 -4.7434 C 0 0 0 0 0 0 3.8583 -2.2714 -4.8315 C 0 0 0 0 0 0 6.4172 0.2492 -3.5058 C 0 0 0 0 0 0 0.3694 -4.4612 -0.3792 H 0 0 0 0 0 0 1.9187 -4.3058 0.4363 H 0 0 0 0 0 0 1.2547 -2.9412 -0.4520 H 0 0 0 0 0 0 2.1916 -5.6012 -1.6974 H 0 0 0 0 0 0 3.1161 -4.1303 -1.7321 H 0 0 0 0 0 0 -2.1011 -6.4499 -4.5571 H 0 0 0 0 0 0 -0.4582 -6.7504 -5.0892 H 0 0 0 0 0 0 0.0734 -8.3507 -2.6109 H 0 0 0 0 0 0 0.4933 -11.7059 -1.7036 H 0 0 0 0 0 0 3.0962 -10.5108 -1.9744 H 0 0 0 0 0 0 4.5353 -8.8169 -0.9207 H 0 0 0 0 0 0 1.0606 -6.9607 0.8522 H 0 0 0 0 0 0 -0.3847 -8.6721 -0.2025 H 0 0 0 0 0 0 5.6356 -6.9937 0.2815 H 0 0 0 0 0 0 4.7628 -6.4586 -1.1544 H 0 0 0 0 0 0 6.1136 -4.5653 -1.7330 H 0 0 0 0 0 0 6.7087 -2.2034 -1.2803 H 0 0 0 0 0 0 6.1670 -1.1775 0.9227 H 0 0 0 0 0 0 5.0264 -2.5287 2.6759 H 0 0 0 0 0 0 4.4211 -4.8964 2.2254 H 0 0 0 0 0 0 2.4155 -1.5285 -1.8249 H 0 0 0 0 0 0 4.4047 -0.0716 -1.6631 H 0 0 0 0 0 0 5.6991 -1.4134 -5.5598 H 0 0 0 0 0 0 3.7011 -2.8774 -5.7127 H 0 0 0 0 0 0 6.6085 0.7381 -4.4616 H 0 0 0 0 0 0 6.2829 1.0262 -2.7527 H 0 0 0 0 0 0 7.2950 -0.3394 -3.2388 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 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 41 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 12 43 1 0 0 0 13 14 2 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 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 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 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03987810 > 27.4684 > 0.000130519 > 1 $$$$ ZINC03987812 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.9138 -2.1946 1.7838 C 0 0 0 0 0 0 -0.9264 -1.6315 3.2105 C 0 0 0 0 0 0 0.4198 -1.4283 3.7319 N 0 0 0 0 0 0 1.2089 -2.2847 4.4182 C 0 0 0 0 0 0 2.4044 -1.7665 4.7176 N 0 0 0 0 0 0 2.4034 -0.4914 4.2046 N 0 0 0 0 0 0 1.2104 -0.3417 3.6291 C 0 0 0 0 0 0 0.7127 1.1028 2.7525 S 0 0 0 0 0 0 1.7078 2.3550 3.6298 C 0 0 0 0 0 0 1.7640 3.6763 2.8725 C 0 0 0 0 0 0 1.4798 4.7306 3.4370 O 0 0 0 0 0 0 2.1422 3.5885 1.5898 N 0 0 0 0 0 0 2.1959 4.6215 0.7124 N 0 0 0 0 0 0 2.5137 4.3941 -0.5175 C 0 0 0 0 0 0 2.7574 3.0697 -1.1260 C 0 0 0 0 0 0 3.8778 2.9005 -1.9675 C 0 0 0 0 0 0 4.1494 1.6471 -2.5510 C 0 0 0 0 0 0 3.3002 0.5529 -2.2987 C 0 0 0 0 0 0 2.1714 0.7129 -1.4691 C 0 0 0 0 0 0 1.8930 1.9719 -0.9033 C 0 0 0 0 0 0 1.3283 -0.3371 -1.2134 O 0 0 0 0 0 0 1.8385 -1.4377 -0.5704 C 0 0 0 0 0 0 2.6397 -1.3180 0.5875 C 0 0 0 0 0 0 3.1206 -2.4692 1.2408 C 0 0 0 0 0 0 2.8027 -3.7467 0.7413 C 0 0 0 0 0 0 1.9999 -3.8715 -0.4089 C 0 0 0 0 0 0 1.5180 -2.7191 -1.0605 C 0 0 0 0 0 0 0.8437 -3.6459 4.7905 C 0 0 0 0 0 0 -0.2208 -3.8890 5.6825 C 0 0 0 0 0 0 -0.5694 -5.2091 6.0313 C 0 0 0 0 0 0 0.1496 -6.3061 5.4937 C 0 0 0 0 0 0 1.2187 -6.0518 4.6117 C 0 0 0 0 0 0 1.5683 -4.7328 4.2639 C 0 0 0 0 0 0 -0.1224 -7.6262 5.7768 O 0 0 0 0 0 0 -1.1749 -7.9142 6.6855 C 0 0 0 0 0 0 -0.3594 -3.1324 1.7287 H 0 0 0 0 0 0 -1.9274 -2.3863 1.4313 H 0 0 0 0 0 0 -0.4536 -1.4919 1.0892 H 0 0 0 0 0 0 -1.4708 -2.3053 3.8701 H 0 0 0 0 0 0 -1.4655 -0.6840 3.2378 H 0 0 0 0 0 0 2.7354 2.0153 3.7561 H 0 0 0 0 0 0 1.2958 2.5128 4.6268 H 0 0 0 0 0 0 2.3536 2.6782 1.2089 H 0 0 0 0 0 0 2.6328 5.2597 -1.1702 H 0 0 0 0 0 0 4.5436 3.7304 -2.1601 H 0 0 0 0 0 0 5.0129 1.5227 -3.1885 H 0 0 0 0 0 0 3.5119 -0.4102 -2.7411 H 0 0 0 0 0 0 1.0062 2.0854 -0.2955 H 0 0 0 0 0 0 2.8848 -0.3440 0.9840 H 0 0 0 0 0 0 3.7296 -2.3680 2.1288 H 0 0 0 0 0 0 3.1744 -4.6305 1.2397 H 0 0 0 0 0 0 1.7524 -4.8510 -0.7917 H 0 0 0 0 0 0 0.8973 -2.8159 -1.9392 H 0 0 0 0 0 0 -0.7692 -3.0600 6.1054 H 0 0 0 0 0 0 -1.3907 -5.3534 6.7162 H 0 0 0 0 0 0 1.7782 -6.8802 4.2021 H 0 0 0 0 0 0 2.3954 -4.5510 3.5935 H 0 0 0 0 0 0 -0.9829 -7.4816 7.6683 H 0 0 0 0 0 0 -2.1341 -7.5535 6.3118 H 0 0 0 0 0 0 -1.2558 -8.9939 6.8114 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 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 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 21 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03987812 > 23.1162 > 9.19323e-05 > 1 $$$$ ZINC03987825 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 1.3932 -4.0106 -0.2792 C 0 0 0 0 0 0 2.0582 -4.4487 -1.5928 C 0 0 0 0 0 0 1.3132 -4.0397 -2.7773 N 0 0 0 0 0 0 1.5974 -3.0684 -3.6750 C 0 0 0 0 0 0 0.7203 -3.0240 -4.6839 N 0 0 0 0 0 0 -0.1995 -4.0167 -4.4353 N 0 0 0 0 0 0 0.2021 -4.5931 -3.3037 C 0 0 0 0 0 0 -0.6023 -5.9660 -2.5470 S 0 0 0 0 0 0 -1.3015 -6.7745 -4.0320 C 0 0 0 0 0 0 -1.4297 -8.2926 -3.8940 C 0 0 0 0 0 0 -2.2587 -8.9099 -4.5585 O 0 0 0 0 0 0 -0.5763 -8.8729 -3.0393 N 0 0 0 0 0 0 -0.4702 -10.2017 -2.7744 N 0 0 0 0 0 0 0.4488 -10.5846 -1.9531 C 0 0 0 0 0 0 1.3547 -9.6622 -1.2442 C 0 0 0 0 0 0 2.7369 -9.6817 -1.5201 C 0 0 0 0 0 0 3.5885 -8.7138 -0.9504 C 0 0 0 0 0 0 3.0632 -7.7157 -0.0945 C 0 0 0 0 0 0 1.6952 -7.7486 0.2366 C 0 0 0 0 0 0 0.8431 -8.7104 -0.3360 C 0 0 0 0 0 0 3.8057 -6.6807 0.4231 O 0 0 0 0 0 0 4.9752 -6.2874 -0.2877 C 0 0 0 0 0 0 5.3538 -4.8470 0.0064 C 0 0 0 0 0 0 5.9798 -4.0650 -0.9881 C 0 0 0 0 0 0 6.3183 -2.7231 -0.7268 C 0 0 0 0 0 0 6.0380 -2.1581 0.5320 C 0 0 0 0 0 0 5.4236 -2.9372 1.5314 C 0 0 0 0 0 0 5.0851 -4.2795 1.2702 C 0 0 0 0 0 0 2.7513 -2.1749 -3.6110 C 0 0 0 0 0 0 3.6287 -2.0846 -4.7109 C 0 0 0 0 0 0 4.7666 -1.2555 -4.6514 C 0 0 0 0 0 0 5.0404 -0.4977 -3.4855 C 0 0 0 0 0 0 4.1488 -0.5791 -2.3980 C 0 0 0 0 0 0 3.0124 -1.4080 -2.4568 C 0 0 0 0 0 0 6.1349 0.3237 -3.3318 O 0 0 0 0 0 0 7.0282 0.4606 -4.4272 C 0 0 0 0 0 0 1.9984 -4.3187 0.5743 H 0 0 0 0 0 0 1.2755 -2.9291 -0.2247 H 0 0 0 0 0 0 0.4070 -4.4591 -0.1588 H 0 0 0 0 0 0 2.1626 -5.5324 -1.6172 H 0 0 0 0 0 0 3.0712 -4.0522 -1.6491 H 0 0 0 0 0 0 -2.2746 -6.3379 -4.2582 H 0 0 0 0 0 0 -0.6610 -6.5902 -4.8947 H 0 0 0 0 0 0 0.0527 -8.2721 -2.5250 H 0 0 0 0 0 0 0.5813 -11.6537 -1.7839 H 0 0 0 0 0 0 3.1433 -10.4129 -2.2047 H 0 0 0 0 0 0 4.6389 -8.7387 -1.1995 H 0 0 0 0 0 0 1.2885 -7.0009 0.9024 H 0 0 0 0 0 0 -0.2133 -8.6924 -0.1046 H 0 0 0 0 0 0 5.8078 -6.9365 -0.0139 H 0 0 0 0 0 0 4.8210 -6.3777 -1.3646 H 0 0 0 0 0 0 6.1946 -4.4867 -1.9592 H 0 0 0 0 0 0 6.7869 -2.1229 -1.4943 H 0 0 0 0 0 0 6.2961 -1.1275 0.7299 H 0 0 0 0 0 0 5.2114 -2.5055 2.4989 H 0 0 0 0 0 0 4.6111 -4.8722 2.0396 H 0 0 0 0 0 0 3.4272 -2.6596 -5.6036 H 0 0 0 0 0 0 5.4142 -1.2210 -5.5139 H 0 0 0 0 0 0 4.3447 -0.0028 -1.5056 H 0 0 0 0 0 0 2.3436 -1.4527 -1.6113 H 0 0 0 0 0 0 7.8246 1.1540 -4.1572 H 0 0 0 0 0 0 7.4937 -0.4921 -4.6831 H 0 0 0 0 0 0 6.5233 0.8648 -5.3056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 7 1 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 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 42 1 0 0 0 9 43 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 13 14 2 0 0 0 14 15 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 21 1 0 0 0 19 20 1 0 0 0 19 48 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03987825 > 28.5573 > 0.00011048 > 1 $$$$ ZINC03987849 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.9220 -13.2748 3.3380 C 0 0 0 0 0 0 -5.9812 -12.0807 4.0813 C 0 0 0 0 0 0 -5.9834 -10.8377 3.4184 C 0 0 0 0 0 0 -5.9373 -10.7777 2.0081 C 0 0 0 0 0 0 -5.8603 -11.9823 1.2690 C 0 0 0 0 0 0 -5.8576 -13.2254 1.9325 C 0 0 0 0 0 0 -5.9262 -9.4437 1.3188 C 0 0 0 0 0 0 -5.4200 -8.4572 1.8542 O 0 0 0 0 0 0 -6.5679 -9.4079 0.1424 N 0 0 0 0 0 0 -6.8318 -8.2400 -0.5717 C 0 0 0 0 0 0 -5.8698 -7.4833 -1.1659 C 0 0 0 0 0 0 -4.4529 -7.6616 -1.3005 C 0 0 0 0 0 0 -3.5209 -6.6590 -1.3865 C 0 0 0 0 0 0 -2.1853 -7.1455 -1.5022 C 0 0 0 0 0 0 -2.1162 -8.5139 -1.5000 C 0 0 0 0 0 0 -3.6935 -9.2366 -1.3493 S 0 0 0 0 0 0 -8.2523 -7.9050 -0.6304 C 0 0 0 0 0 0 -9.1451 -8.7423 -0.4977 O 0 0 0 0 0 0 -8.4996 -6.5987 -0.8144 N 0 0 0 0 0 0 -9.7349 -6.0444 -0.9207 N 0 0 0 0 0 0 -9.8445 -4.7763 -1.1282 C 0 0 0 0 0 0 -8.7278 -3.8492 -1.3935 C 0 0 0 0 0 0 -7.7682 -4.1205 -2.3953 C 0 0 0 0 0 0 -6.7050 -3.2260 -2.6248 C 0 0 0 0 0 0 -6.6003 -2.0353 -1.8707 C 0 0 0 0 0 0 -7.5605 -1.7631 -0.8752 C 0 0 0 0 0 0 -8.6232 -2.6590 -0.6441 C 0 0 0 0 0 0 -5.5603 -1.1551 -2.0496 O 0 0 0 0 0 0 -5.3644 -0.5446 -3.2402 C 0 0 0 0 0 0 -6.0735 -0.6933 -4.2377 O 0 0 0 0 0 0 -4.1846 0.3289 -3.1926 C 0 0 0 0 0 0 -3.7904 1.0429 -4.2627 C 0 0 0 0 0 0 -2.6716 1.9222 -4.3518 C 0 0 0 0 0 0 -2.1775 2.6933 -5.3672 C 0 0 0 0 0 0 -1.0302 3.3568 -4.8498 C 0 0 0 0 0 0 -0.9077 2.9416 -3.5546 C 0 0 0 0 0 0 -1.9005 2.0670 -3.2360 O 0 0 0 0 0 0 -5.9184 -14.2280 3.8468 H 0 0 0 0 0 0 -6.0218 -12.1162 5.1605 H 0 0 0 0 0 0 -6.0221 -9.9226 3.9935 H 0 0 0 0 0 0 -5.7906 -11.9635 0.1908 H 0 0 0 0 0 0 -5.8004 -14.1421 1.3633 H 0 0 0 0 0 0 -7.1827 -10.1846 -0.0488 H 0 0 0 0 0 0 -6.1862 -6.5939 -1.6883 H 0 0 0 0 0 0 -3.7450 -5.6025 -1.3643 H 0 0 0 0 0 0 -1.3349 -6.4829 -1.5763 H 0 0 0 0 0 0 -1.2405 -9.1433 -1.5663 H 0 0 0 0 0 0 -7.7254 -5.9537 -0.8420 H 0 0 0 0 0 0 -10.8455 -4.3442 -1.0966 H 0 0 0 0 0 0 -7.8508 -5.0123 -3.0011 H 0 0 0 0 0 0 -5.9774 -3.4456 -3.3932 H 0 0 0 0 0 0 -7.4826 -0.8602 -0.2869 H 0 0 0 0 0 0 -9.3509 -2.4329 0.1226 H 0 0 0 0 0 0 -3.6321 0.3863 -2.2663 H 0 0 0 0 0 0 -4.3687 0.9605 -5.1729 H 0 0 0 0 0 0 -2.5922 2.7705 -6.3618 H 0 0 0 0 0 0 -0.3772 4.0500 -5.3601 H 0 0 0 0 0 0 -0.2093 3.1571 -2.7586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 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 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 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 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 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 M END > ZINC03987849 > 14.0747 > 6.41366e-05 > 1 $$$$ ZINC03987959 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -8.6249 1.4598 8.8093 C 0 0 0 0 0 0 -7.2068 1.4643 8.7401 O 0 0 0 0 0 0 -6.5915 2.4864 8.0522 C 0 0 0 0 0 0 -5.1845 2.4707 8.0095 C 0 0 0 0 0 0 -4.4715 3.4739 7.3252 C 0 0 0 0 0 0 -5.1544 4.5170 6.6592 C 0 0 0 0 0 0 -6.5645 4.5428 6.7172 C 0 0 0 0 0 0 -7.2795 3.5382 7.3996 C 0 0 0 0 0 0 -4.4407 5.6009 5.9347 C 0 0 0 0 0 0 -3.3971 5.5259 5.2090 N 0 0 0 0 0 0 -2.9498 4.2112 5.0189 O 0 0 0 0 0 0 -1.8162 4.2401 4.1537 C 0 0 0 0 0 0 -1.3144 2.8110 3.9339 C 0 0 0 0 0 0 -0.3097 2.6015 3.2586 O 0 0 0 0 0 0 -2.0470 1.8457 4.5073 N 0 0 0 0 0 0 -1.7453 0.5240 4.6097 C 0 0 0 0 0 0 -1.6607 -0.1561 5.7922 C 0 0 0 0 0 0 -1.3751 -1.5155 5.4848 C 0 0 0 0 0 0 -1.3371 -1.6321 4.1160 C 0 0 0 0 0 0 -1.5541 -0.3679 3.5527 N 0 0 0 0 0 0 -1.6028 -0.0742 2.1199 C 0 0 0 0 0 0 -0.3014 -0.3186 1.4221 C 0 0 0 0 0 0 0.9888 0.0678 1.6605 C 0 0 0 0 0 0 1.7822 -0.5206 0.6371 C 0 0 0 0 0 0 0.9164 -1.2221 -0.1526 C 0 0 0 0 0 0 -0.3581 -1.1043 0.3090 O 0 0 0 0 0 0 -1.1038 -2.8005 3.2738 C 0 0 0 0 0 0 -2.1563 -3.3750 2.5296 C 0 0 0 0 0 0 -1.9248 -4.5040 1.7200 C 0 0 0 0 0 0 -0.6374 -5.0701 1.6533 C 0 0 0 0 0 0 0.4156 -4.5075 2.3995 C 0 0 0 0 0 0 0.1805 -3.3789 3.2083 C 0 0 0 0 0 0 -1.1719 -2.6251 6.4374 C 0 0 0 0 0 0 -1.8764 -3.8408 6.2903 C 0 0 0 0 0 0 -1.6837 -4.9035 7.1942 C 0 0 0 0 0 0 -0.7794 -4.7628 8.2628 C 0 0 0 0 0 0 -0.0684 -3.5591 8.4211 C 0 0 0 0 0 0 -0.2637 -2.5007 7.5127 C 0 0 0 0 0 0 -1.8286 0.4070 7.1273 C 0 0 0 0 0 0 -1.9620 0.8593 8.1843 N 0 0 0 0 0 0 -9.0023 2.3521 9.3105 H 0 0 0 0 0 0 -9.0722 1.3844 7.8174 H 0 0 0 0 0 0 -8.9537 0.5949 9.3854 H 0 0 0 0 0 0 -4.6453 1.6820 8.5150 H 0 0 0 0 0 0 -3.3912 3.4425 7.3276 H 0 0 0 0 0 0 -7.1118 5.3344 6.2258 H 0 0 0 0 0 0 -8.3569 3.5976 7.4079 H 0 0 0 0 0 0 -4.9021 6.5857 6.0460 H 0 0 0 0 0 0 -1.0102 4.8337 4.5886 H 0 0 0 0 0 0 -2.0736 4.6765 3.1872 H 0 0 0 0 0 0 -2.7821 2.2177 5.0971 H 0 0 0 0 0 0 -1.9192 0.9533 1.9557 H 0 0 0 0 0 0 -2.3833 -0.6904 1.6748 H 0 0 0 0 0 0 1.3147 0.6950 2.4783 H 0 0 0 0 0 0 2.8505 -0.4419 0.4986 H 0 0 0 0 0 0 1.0312 -1.8310 -1.0376 H 0 0 0 0 0 0 -3.1468 -2.9475 2.5802 H 0 0 0 0 0 0 -2.7347 -4.9356 1.1502 H 0 0 0 0 0 0 -0.4575 -5.9353 1.0319 H 0 0 0 0 0 0 1.4046 -4.9389 2.3522 H 0 0 0 0 0 0 0.9913 -2.9479 3.7777 H 0 0 0 0 0 0 -2.5726 -3.9630 5.4734 H 0 0 0 0 0 0 -2.2300 -5.8264 7.0653 H 0 0 0 0 0 0 -0.6302 -5.5764 8.9579 H 0 0 0 0 0 0 0.6288 -3.4462 9.2386 H 0 0 0 0 0 0 0.2958 -1.5859 7.6442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 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 51 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 33 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 26 1 0 0 0 22 23 2 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 3 0 0 0 M END > ZINC03987959 > 52.2917 > 8.3941e-05 > 1 $$$$ ZINC03987976 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.3309 3.0989 0.4267 C 0 0 0 0 0 0 -2.2359 2.1971 0.0162 C 0 0 0 0 0 0 -3.7176 2.4740 -0.1334 C 0 0 0 0 0 0 -4.3332 1.7741 -1.3335 C 0 0 0 0 0 0 -4.5468 2.5038 -2.5217 C 0 0 0 0 0 0 -5.1187 1.8808 -3.6455 C 0 0 0 0 0 0 -5.4785 0.5228 -3.5840 C 0 0 0 0 0 0 -5.2646 -0.2118 -2.4020 C 0 0 0 0 0 0 -4.6878 0.4057 -1.2631 C 0 0 0 0 0 0 -4.4407 -0.2539 -0.0774 O 0 0 0 0 0 0 -4.8329 -1.6142 0.0417 C 0 0 0 0 0 0 -4.4807 -2.1090 1.4482 C 0 0 0 0 0 0 -5.4361 -1.6032 2.3712 O 0 0 0 0 0 0 -5.2764 -1.9014 3.7064 C 0 0 0 0 0 0 -4.2500 -2.7294 4.2246 C 0 0 0 0 0 0 -4.1670 -2.9799 5.6084 C 0 0 0 0 0 0 -5.0934 -2.4022 6.4985 C 0 0 0 0 0 0 -6.1274 -1.5936 5.9821 C 0 0 0 0 0 0 -6.2109 -1.3423 4.5994 C 0 0 0 0 0 0 -5.0041 -2.7105 7.9350 C 0 0 0 0 0 0 -4.8777 -1.8782 9.0057 C 0 0 0 0 0 0 -4.9310 -2.4787 10.3389 C 0 0 0 0 0 0 -5.0757 -3.7388 10.5943 N 0 0 0 0 0 0 -4.8180 -1.5557 11.3770 N 0 0 0 0 0 0 -4.6844 -0.1890 11.1757 C 0 0 0 0 0 0 -4.6186 0.3817 10.0156 N 0 0 0 0 0 0 -4.6714 -0.4073 8.8583 C 0 0 0 0 0 0 -4.5244 0.1445 7.7702 O 0 0 0 0 0 0 -4.6203 0.5974 12.7887 S 0 0 0 0 0 0 -4.7689 -1.0191 13.5106 C 0 0 0 0 0 0 -4.8562 -1.9700 12.6501 N 0 0 0 0 0 0 -4.7957 -1.3083 14.9611 C 0 0 0 0 0 0 -4.7062 -0.2526 15.8901 C 0 0 0 0 0 0 -4.7355 -0.5707 17.2598 C 0 0 0 0 0 0 -4.8520 -1.9199 17.6400 C 0 0 0 0 0 0 -4.9376 -2.9300 16.7524 N 0 0 0 0 0 0 -4.9103 -2.6320 15.4376 C 0 0 0 0 0 0 -1.6173 4.1111 0.6727 H 0 0 0 0 0 0 -0.2880 2.8345 0.5228 H 0 0 0 0 0 0 -1.9186 1.1890 -0.2109 H 0 0 0 0 0 0 -4.2244 2.1297 0.7692 H 0 0 0 0 0 0 -3.8954 3.5484 -0.1898 H 0 0 0 0 0 0 -4.2702 3.5468 -2.5736 H 0 0 0 0 0 0 -5.2809 2.4446 -4.5527 H 0 0 0 0 0 0 -5.9185 0.0422 -4.4454 H 0 0 0 0 0 0 -5.5520 -1.2514 -2.3971 H 0 0 0 0 0 0 -5.9007 -1.7395 -0.1441 H 0 0 0 0 0 0 -4.2870 -2.2097 -0.6915 H 0 0 0 0 0 0 -4.5142 -3.1993 1.4610 H 0 0 0 0 0 0 -3.4686 -1.7969 1.7111 H 0 0 0 0 0 0 -3.5137 -3.1874 3.5831 H 0 0 0 0 0 0 -3.3813 -3.6164 5.9885 H 0 0 0 0 0 0 -6.8578 -1.1574 6.6474 H 0 0 0 0 0 0 -7.0005 -0.7126 4.2169 H 0 0 0 0 0 0 -5.1398 -3.7659 8.1264 H 0 0 0 0 0 0 -5.0827 -3.8710 11.5975 H 0 0 0 0 0 0 -4.6172 0.7788 15.5825 H 0 0 0 0 0 0 -4.6700 0.2031 18.0107 H 0 0 0 0 0 0 -4.8771 -2.1947 18.6842 H 0 0 0 0 0 0 -4.9820 -3.4778 14.7692 H 0 0 0 0 0 0 1 2 2 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 56 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 M END > ZINC03987976 > 22.3327 > 5.88436e-05 > 1 $$$$ ZINC03988001 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.2955 -0.6085 -1.5422 C 0 0 0 0 0 0 -0.2496 0.4284 -0.5817 C 0 0 0 0 0 0 -0.9968 0.0229 0.5419 C 0 0 0 0 0 0 -1.4983 0.9855 1.4372 C 0 0 0 0 0 0 -1.2566 2.3538 1.2097 C 0 0 0 0 0 0 -0.5215 2.7764 0.0785 C 0 0 0 0 0 0 -0.0097 1.8007 -0.8048 C 0 0 0 0 0 0 -0.2608 4.2117 -0.1995 C 0 0 0 0 0 0 -1.0901 5.1788 -0.2276 N 0 0 0 0 0 0 -2.4471 4.9488 -0.0215 N 0 0 0 0 0 0 -3.2640 4.4647 -1.0523 C 0 0 0 0 0 0 -4.5485 4.2285 -0.6164 C 0 0 0 0 0 0 -4.5304 4.6707 0.7415 C 0 0 0 0 0 0 -3.2382 5.1222 1.1089 C 0 0 0 0 0 0 -2.8770 5.5799 2.3411 N 0 0 0 0 0 0 -3.8959 5.5858 3.2342 C 0 0 0 0 0 0 -3.6538 6.0493 4.5443 C 0 0 0 0 0 0 -4.6748 6.0730 5.5117 C 0 0 0 0 0 0 -5.9640 5.6275 5.1751 C 0 0 0 0 0 0 -6.2232 5.1613 3.8734 C 0 0 0 0 0 0 -5.2122 5.1309 2.8905 C 0 0 0 0 0 0 -5.5167 4.6684 1.6504 N 0 0 0 0 0 0 -5.7089 3.6337 -1.3203 C 0 0 0 0 0 0 -6.8717 3.9730 -1.1089 O 0 0 0 0 0 0 -5.3983 2.6411 -2.1648 N 0 0 0 0 0 0 -6.3335 1.7531 -2.8455 C 0 0 1 0 0 0 -7.2971 1.7761 -2.3309 H 0 0 0 0 0 0 -6.5526 2.2324 -4.2878 C 0 0 0 0 0 0 -5.8039 0.3071 -2.7958 C 0 0 0 0 0 0 -5.6279 -0.2355 -1.3658 C 0 0 0 0 0 0 -5.0506 -1.6371 -1.3577 C 0 0 0 0 0 0 -5.9059 -2.7582 -1.3824 C 0 0 0 0 0 0 -5.3657 -4.0589 -1.3747 C 0 0 0 0 0 0 -3.9696 -4.2426 -1.3427 C 0 0 0 0 0 0 -3.1133 -3.1247 -1.3200 C 0 0 0 0 0 0 -3.6528 -1.8236 -1.3293 C 0 0 0 0 0 0 -2.7730 4.2435 -2.3440 N 0 0 0 0 0 0 -0.4362 -1.3980 -1.7133 H 0 0 0 0 0 0 0.5400 -0.1644 -2.5076 H 0 0 0 0 0 0 1.1996 -1.0610 -1.1340 H 0 0 0 0 0 0 -1.1869 -1.0257 0.7240 H 0 0 0 0 0 0 -2.0666 0.6749 2.3024 H 0 0 0 0 0 0 -1.6341 3.0792 1.9158 H 0 0 0 0 0 0 0.5598 2.1099 -1.6698 H 0 0 0 0 0 0 0.7831 4.4360 -0.4334 H 0 0 0 0 0 0 -2.6644 6.3935 4.8070 H 0 0 0 0 0 0 -4.4672 6.4336 6.5088 H 0 0 0 0 0 0 -6.7550 5.6428 5.9110 H 0 0 0 0 0 0 -7.2157 4.8205 3.6170 H 0 0 0 0 0 0 -4.4086 2.4574 -2.2599 H 0 0 0 0 0 0 -5.6242 2.2285 -4.8595 H 0 0 0 0 0 0 -7.2665 1.5933 -4.8082 H 0 0 0 0 0 0 -6.9529 3.2471 -4.3053 H 0 0 0 0 0 0 -6.4883 -0.3469 -3.3380 H 0 0 0 0 0 0 -4.8508 0.2482 -3.3235 H 0 0 0 0 0 0 -4.9689 0.4099 -0.7836 H 0 0 0 0 0 0 -6.5861 -0.2347 -0.8445 H 0 0 0 0 0 0 -6.9779 -2.6246 -1.4066 H 0 0 0 0 0 0 -6.0231 -4.9161 -1.3923 H 0 0 0 0 0 0 -3.5565 -5.2408 -1.3355 H 0 0 0 0 0 0 -2.0430 -3.2668 -1.2951 H 0 0 0 0 0 0 -2.9925 -0.9683 -1.3136 H 0 0 0 0 0 0 -1.8639 4.6460 -2.5328 H 0 0 0 0 0 0 -3.3859 4.2481 -3.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 14 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 23 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 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 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 51 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03988001 > 26_S_25_29_28_27 > 73.4039 > 0.000124607 > 1 > 26_S_25_29_28_27 $$$$ ZINC03988002 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 0.5664 7.3627 -3.4337 C 0 0 0 0 0 0 -0.0363 6.1659 -4.1401 C 0 0 0 0 0 0 0.7982 5.1960 -4.7309 C 0 0 0 0 0 0 0.2320 4.0882 -5.3878 C 0 0 0 0 0 0 -1.1673 3.9443 -5.4496 C 0 0 0 0 0 0 -2.0166 4.8978 -4.8428 C 0 0 0 0 0 0 -1.4374 6.0144 -4.2011 C 0 0 0 0 0 0 -3.4959 4.7675 -4.8724 C 0 0 0 0 0 0 -4.2118 3.7552 -4.5775 N 0 0 0 0 0 0 -3.6197 2.5823 -4.1185 N 0 0 0 0 0 0 -3.2132 2.4506 -2.7838 C 0 0 0 0 0 0 -2.5766 1.2502 -2.5608 C 0 0 0 0 0 0 -2.6744 0.5783 -3.8174 C 0 0 0 0 0 0 -3.3238 1.3940 -4.7774 C 0 0 0 0 0 0 -3.5486 1.0621 -6.0803 N 0 0 0 0 0 0 -3.0963 -0.1724 -6.4083 C 0 0 0 0 0 0 -3.2796 -0.6395 -7.7265 C 0 0 0 0 0 0 -2.8258 -1.9113 -8.1210 C 0 0 0 0 0 0 -2.1757 -2.7387 -7.1902 C 0 0 0 0 0 0 -1.9837 -2.2887 -5.8713 C 0 0 0 0 0 0 -2.4324 -1.0171 -5.4579 C 0 0 0 0 0 0 -2.2184 -0.6317 -4.1732 N 0 0 0 0 0 0 -1.9029 0.7299 -1.3476 C 0 0 0 0 0 0 -1.8784 -0.4623 -1.0476 O 0 0 0 0 0 0 -1.2575 1.6581 -0.6292 N 0 0 0 0 0 0 -0.3582 1.4201 0.4934 C 0 0 2 0 0 0 0.0442 0.4066 0.4243 H 0 0 0 0 0 0 -1.1280 1.5401 1.8169 C 0 0 0 0 0 0 0.8227 2.4074 0.4264 C 0 0 0 0 0 0 1.6645 2.2770 -0.8562 C 0 0 0 0 0 0 2.7563 3.3262 -0.9262 C 0 0 0 0 0 0 2.4918 4.5783 -1.5190 C 0 0 0 0 0 0 3.5024 5.5569 -1.5856 C 0 0 0 0 0 0 4.7798 5.2871 -1.0575 C 0 0 0 0 0 0 5.0457 4.0384 -0.4625 C 0 0 0 0 0 0 4.0356 3.0590 -0.3963 C 0 0 0 0 0 0 -3.4317 3.4612 -1.8407 N 0 0 0 0 0 0 1.5893 7.5416 -3.7664 H 0 0 0 0 0 0 -0.0141 8.2632 -3.6361 H 0 0 0 0 0 0 0.5805 7.1973 -2.3561 H 0 0 0 0 0 0 1.8738 5.2957 -4.6853 H 0 0 0 0 0 0 0.8709 3.3480 -5.8479 H 0 0 0 0 0 0 -1.5857 3.0970 -5.9732 H 0 0 0 0 0 0 -2.0736 6.7547 -3.7369 H 0 0 0 0 0 0 -4.0158 5.6838 -5.1638 H 0 0 0 0 0 0 -3.7797 -0.0070 -8.4450 H 0 0 0 0 0 0 -2.9783 -2.2494 -9.1359 H 0 0 0 0 0 0 -1.8246 -3.7176 -7.4835 H 0 0 0 0 0 0 -1.4846 -2.9275 -5.1574 H 0 0 0 0 0 0 -1.3558 2.6045 -0.9715 H 0 0 0 0 0 0 -0.4754 1.3448 2.6683 H 0 0 0 0 0 0 -1.5552 2.5348 1.9461 H 0 0 0 0 0 0 -1.9436 0.8168 1.8610 H 0 0 0 0 0 0 0.4477 3.4287 0.5087 H 0 0 0 0 0 0 1.4720 2.2560 1.2899 H 0 0 0 0 0 0 2.1103 1.2830 -0.9122 H 0 0 0 0 0 0 1.0391 2.3759 -1.7444 H 0 0 0 0 0 0 1.5127 4.7893 -1.9246 H 0 0 0 0 0 0 3.2983 6.5144 -2.0414 H 0 0 0 0 0 0 5.5557 6.0371 -1.1081 H 0 0 0 0 0 0 6.0254 3.8310 -0.0568 H 0 0 0 0 0 0 4.2464 2.1033 0.0620 H 0 0 0 0 0 0 -3.4868 3.2538 -0.8528 H 0 0 0 0 0 0 -4.0745 4.1866 -2.1319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 14 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 23 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 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 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 51 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03988002 > 26_R_25_29_28_27 > 73.2185 > 9.91274e-05 > 1 > 26_R_25_29_28_27 $$$$ ZINC03988003 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -0.7381 -7.7730 0.1535 C 0 0 0 0 0 0 0.7354 -8.0128 -0.1014 C 0 0 0 0 0 0 1.2795 -9.3046 0.0429 C 0 0 0 0 0 0 2.6527 -9.5228 -0.1832 C 0 0 0 0 0 0 3.5017 -8.4545 -0.5449 C 0 0 0 0 0 0 2.9432 -7.1647 -0.7035 C 0 0 0 0 0 0 1.5713 -6.9428 -0.4769 C 0 0 0 0 0 0 4.9447 -8.7188 -0.7764 C 0 0 0 0 0 0 5.9537 -8.0056 -0.4668 N 0 0 0 0 0 0 5.8286 -6.9000 0.3730 N 0 0 0 0 0 0 6.3490 -5.6649 -0.0251 C 0 0 0 0 0 0 6.1175 -4.6814 0.9105 C 0 0 0 0 0 0 5.4416 -5.3722 1.9623 C 0 0 0 0 0 0 5.2720 -6.7425 1.6420 C 0 0 0 0 0 0 4.6678 -7.6731 2.4350 N 0 0 0 0 0 0 4.1998 -7.1678 3.6013 C 0 0 0 0 0 0 3.5441 -8.0297 4.5050 C 0 0 0 0 0 0 3.0368 -7.5566 5.7289 C 0 0 0 0 0 0 3.1820 -6.2003 6.0654 C 0 0 0 0 0 0 3.8327 -5.3265 5.1755 C 0 0 0 0 0 0 4.3470 -5.7830 3.9442 C 0 0 0 0 0 0 4.9644 -4.8959 3.1217 N 0 0 0 0 0 0 6.4557 -3.2379 0.8998 C 0 0 0 0 0 0 6.7549 -2.6155 1.9174 O 0 0 0 0 0 0 6.3626 -2.6377 -0.2957 N 0 0 0 0 0 0 6.5828 -1.2208 -0.5731 C 0 0 1 0 0 0 7.1226 -0.7625 0.2588 H 0 0 0 0 0 0 7.4663 -1.0835 -1.8211 C 0 0 0 0 0 0 5.2420 -0.4786 -0.7456 C 0 0 0 0 0 0 4.3567 -0.4814 0.5130 C 0 0 0 0 0 0 3.0917 0.3310 0.3144 C 0 0 0 0 0 0 1.9305 -0.2822 -0.2007 C 0 0 0 0 0 0 0.7571 0.4734 -0.3913 C 0 0 0 0 0 0 0.7414 1.8442 -0.0684 C 0 0 0 0 0 0 1.8996 2.4592 0.4452 C 0 0 0 0 0 0 3.0733 1.7041 0.6360 C 0 0 0 0 0 0 6.9927 -5.5094 -1.2561 N 0 0 0 0 0 0 -0.8970 -7.4874 1.1937 H 0 0 0 0 0 0 -1.1182 -6.9742 -0.4840 H 0 0 0 0 0 0 -1.3217 -8.6713 -0.0495 H 0 0 0 0 0 0 0.6485 -10.1323 0.3335 H 0 0 0 0 0 0 3.0566 -10.5173 -0.0592 H 0 0 0 0 0 0 3.5686 -6.3349 -0.9994 H 0 0 0 0 0 0 1.1660 -5.9476 -0.5908 H 0 0 0 0 0 0 5.1404 -9.6599 -1.2968 H 0 0 0 0 0 0 3.4299 -9.0726 4.2491 H 0 0 0 0 0 0 2.5384 -8.2347 6.4064 H 0 0 0 0 0 0 2.7967 -5.8275 7.0035 H 0 0 0 0 0 0 3.9435 -4.2843 5.4371 H 0 0 0 0 0 0 6.1107 -3.2455 -1.0629 H 0 0 0 0 0 0 6.9877 -1.5102 -2.7031 H 0 0 0 0 0 0 7.6789 -0.0354 -2.0352 H 0 0 0 0 0 0 8.4243 -1.5860 -1.6820 H 0 0 0 0 0 0 4.6848 -0.9041 -1.5812 H 0 0 0 0 0 0 5.4478 0.5575 -1.0184 H 0 0 0 0 0 0 4.9120 -0.0834 1.3636 H 0 0 0 0 0 0 4.0788 -1.4997 0.7867 H 0 0 0 0 0 0 1.9366 -1.3334 -0.4503 H 0 0 0 0 0 0 -0.1311 0.0009 -0.7845 H 0 0 0 0 0 0 -0.1588 2.4235 -0.2136 H 0 0 0 0 0 0 1.8883 3.5104 0.6939 H 0 0 0 0 0 0 3.9587 2.1819 1.0301 H 0 0 0 0 0 0 7.7057 -4.8085 -1.4019 H 0 0 0 0 0 0 7.1812 -6.3823 -1.7352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 14 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 23 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 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 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 51 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03988003 > 26_S_25_29_28_27 > 71.5805 > 0.00012785 > 1 > 26_S_25_29_28_27 $$$$ ZINC03988004 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.4950 4.9307 -4.3836 C 0 0 0 0 0 0 0.9811 4.9305 -4.4438 C 0 0 0 0 0 0 0.2363 5.8940 -3.7345 C 0 0 0 0 0 0 -1.1717 5.8758 -3.7833 C 0 0 0 0 0 0 -1.8532 4.8922 -4.5325 C 0 0 0 0 0 0 -1.0969 3.9462 -5.2615 C 0 0 0 0 0 0 0.3102 3.9596 -5.2124 C 0 0 0 0 0 0 -3.3387 4.8744 -4.5313 C 0 0 0 0 0 0 -4.1137 3.8928 -4.2830 N 0 0 0 0 0 0 -3.5788 2.6572 -3.9286 N 0 0 0 0 0 0 -3.1089 2.4170 -2.6302 C 0 0 0 0 0 0 -2.5064 1.1831 -2.5274 C 0 0 0 0 0 0 -2.7153 0.5979 -3.8137 C 0 0 0 0 0 0 -3.3833 1.5019 -4.6772 C 0 0 0 0 0 0 -3.6984 1.2679 -5.9827 N 0 0 0 0 0 0 -3.3238 0.0401 -6.4164 C 0 0 0 0 0 0 -3.6062 -0.3300 -7.7479 C 0 0 0 0 0 0 -3.2357 -1.5907 -8.2503 C 0 0 0 0 0 0 -2.5704 -2.5050 -7.4166 C 0 0 0 0 0 0 -2.2800 -2.1522 -6.0861 C 0 0 0 0 0 0 -2.6444 -0.8933 -5.5651 C 0 0 0 0 0 0 -2.3368 -0.6035 -4.2744 N 0 0 0 0 0 0 -1.7584 0.5714 -1.4035 C 0 0 0 0 0 0 -1.7087 -0.6403 -1.2002 O 0 0 0 0 0 0 -1.0633 1.4461 -0.6651 N 0 0 0 0 0 0 -0.0498 1.1329 0.3339 C 0 0 2 0 0 0 0.4580 0.2113 0.0391 H 0 0 0 0 0 0 -0.7029 0.9066 1.7060 C 0 0 0 0 0 0 0.9964 2.2641 0.3801 C 0 0 0 0 0 0 1.6754 2.5432 -0.9748 C 0 0 0 0 0 0 2.6807 3.6751 -0.8881 C 0 0 0 0 0 0 2.2315 5.0107 -0.8237 C 0 0 0 0 0 0 3.1597 6.0674 -0.7522 C 0 0 0 0 0 0 4.5406 5.7917 -0.7449 C 0 0 0 0 0 0 4.9923 4.4592 -0.8070 C 0 0 0 0 0 0 4.0643 3.4019 -0.8775 C 0 0 0 0 0 0 -3.2274 3.3705 -1.6121 N 0 0 0 0 0 0 2.8737 5.7854 -3.8225 H 0 0 0 0 0 0 2.8531 4.0240 -3.8951 H 0 0 0 0 0 0 2.9170 4.9701 -5.3879 H 0 0 0 0 0 0 0.7413 6.6447 -3.1437 H 0 0 0 0 0 0 -1.7292 6.6114 -3.2216 H 0 0 0 0 0 0 -1.5951 3.1994 -5.8631 H 0 0 0 0 0 0 0.8710 3.2199 -5.7660 H 0 0 0 0 0 0 -3.7981 5.8428 -4.7454 H 0 0 0 0 0 0 -4.1181 0.3695 -8.3920 H 0 0 0 0 0 0 -3.4635 -1.8537 -9.2733 H 0 0 0 0 0 0 -2.2828 -3.4760 -7.7931 H 0 0 0 0 0 0 -1.7693 -2.8575 -5.4468 H 0 0 0 0 0 0 -1.1933 2.4144 -0.9274 H 0 0 0 0 0 0 0.0447 0.6549 2.4587 H 0 0 0 0 0 0 -1.2363 1.7933 2.0495 H 0 0 0 0 0 0 -1.4156 0.0814 1.6690 H 0 0 0 0 0 0 0.5258 3.1791 0.7425 H 0 0 0 0 0 0 1.7643 2.0120 1.1130 H 0 0 0 0 0 0 2.1676 1.6400 -1.3377 H 0 0 0 0 0 0 0.9387 2.8107 -1.7338 H 0 0 0 0 0 0 1.1729 5.2271 -0.8349 H 0 0 0 0 0 0 2.8124 7.0891 -0.7036 H 0 0 0 0 0 0 5.2535 6.6017 -0.6896 H 0 0 0 0 0 0 6.0517 4.2472 -0.7993 H 0 0 0 0 0 0 4.4199 2.3825 -0.9243 H 0 0 0 0 0 0 -3.2618 3.0881 -0.6418 H 0 0 0 0 0 0 -3.8564 4.1346 -1.8240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 14 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 23 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 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 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 51 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 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03988004 > 26_R_25_29_28_27 > 71.7695 > 9.81201e-05 > 1 > 26_R_25_29_28_27 $$$$ ZINC03988751 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -12.3300 0.1255 9.6577 C 0 0 0 0 0 0 -11.2566 -0.2287 10.7079 C 0 0 0 0 0 0 -10.0562 -0.8952 10.1850 N 0 0 0 0 0 0 -10.0494 -2.2401 10.0603 C 0 0 0 0 0 0 -9.0052 -3.0282 10.6122 C 0 0 0 0 0 0 -9.0316 -4.4177 10.3515 C 0 0 0 0 0 0 -10.0881 -4.9717 9.6136 C 0 0 0 0 0 0 -11.1016 -4.1162 9.1645 C 0 0 0 0 0 0 -11.0885 -2.7923 9.3927 N 0 0 0 0 0 0 -7.9850 -2.4988 11.4696 N 0 0 0 0 0 0 -7.3314 -1.3181 11.2980 C 0 0 0 0 0 0 -6.3768 -1.0061 12.0130 O 0 0 0 0 0 0 -7.6956 -0.3728 10.1820 C 0 0 0 0 0 0 -9.0238 -0.1405 9.7470 C 0 0 0 0 0 0 -9.3299 0.8362 8.8603 N 0 0 0 0 0 0 -8.3451 1.5768 8.3243 C 0 0 0 0 0 0 -6.9964 1.4025 8.6647 C 0 0 0 0 0 0 -6.6742 0.4211 9.6188 C 0 0 0 0 0 0 -5.9166 2.2554 8.0268 C 0 0 0 0 0 0 -5.3324 1.6036 6.7694 C 0 0 0 0 0 0 -4.3313 2.4645 6.2494 O 0 0 0 0 0 0 -3.6506 2.0798 5.1110 C 0 0 0 0 0 0 -3.9068 0.8615 4.4341 C 0 0 0 0 0 0 -3.1834 0.5159 3.2806 C 0 0 0 0 0 0 -2.1916 1.3778 2.7821 C 0 0 0 0 0 0 -1.4739 1.0119 1.6249 C 0 0 0 0 0 0 -0.4794 1.8616 1.1009 C 0 0 0 0 0 0 -0.2103 3.0857 1.7441 C 0 0 0 0 0 0 -0.9231 3.4541 2.9016 C 0 0 0 0 0 0 -1.9211 2.6048 3.4392 C 0 0 0 0 0 0 -2.6533 2.9538 4.6067 C 0 0 0 0 0 0 -2.3730 4.2713 5.3202 C 0 0 0 0 0 0 0.3166 1.4472 -0.1325 C 0 0 0 0 0 0 -0.5326 1.6018 -1.3961 C 0 0 0 0 0 0 -0.3751 2.6474 -2.0645 O 0 0 0 0 0 0 -7.5380 -3.3460 12.5898 C 0 0 0 0 0 0 -11.9454 0.8014 8.8947 H 0 0 0 0 0 0 -12.7129 -0.7589 9.1503 H 0 0 0 0 0 0 -13.1776 0.6205 10.1306 H 0 0 0 0 0 0 -11.7000 -0.8685 11.4713 H 0 0 0 0 0 0 -10.9461 0.6819 11.2214 H 0 0 0 0 0 0 -8.2538 -5.0696 10.7207 H 0 0 0 0 0 0 -10.1288 -6.0303 9.4055 H 0 0 0 0 0 0 -11.9423 -4.5020 8.6070 H 0 0 0 0 0 0 -8.6443 2.3252 7.6052 H 0 0 0 0 0 0 -5.6456 0.2881 9.9237 H 0 0 0 0 0 0 -5.1223 2.4342 8.7526 H 0 0 0 0 0 0 -6.3286 3.2338 7.7762 H 0 0 0 0 0 0 -6.1208 1.4499 6.0306 H 0 0 0 0 0 0 -4.9021 0.6332 7.0227 H 0 0 0 0 0 0 -4.6579 0.1666 4.7734 H 0 0 0 0 0 0 -3.3926 -0.4134 2.7717 H 0 0 0 0 0 0 -1.6888 0.0847 1.1117 H 0 0 0 0 0 0 0.5401 3.7482 1.3382 H 0 0 0 0 0 0 -0.6877 4.4024 3.3566 H 0 0 0 0 0 0 -1.3325 4.3088 5.6422 H 0 0 0 0 0 0 -2.5594 5.1072 4.6459 H 0 0 0 0 0 0 -2.9921 4.4218 6.2029 H 0 0 0 0 0 0 0.6298 0.4079 -0.0410 H 0 0 0 0 0 0 1.2191 2.0492 -0.2316 H 0 0 0 0 0 0 -6.6182 -3.8704 12.3270 H 0 0 0 0 0 0 -7.3416 -2.7603 13.4904 H 0 0 0 0 0 0 -8.2873 -4.0833 12.8780 H 0 0 0 0 0 0 -1.2864 0.6488 -1.6962 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 14 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 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 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 18 2 0 0 0 13 14 1 0 0 0 14 15 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 19 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 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 31 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 30 2 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 33 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 30 31 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 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 34 35 2 0 0 0 34 64 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M CHG 1 64 -1 M END > ZINC03988751 > -7.02499 > 9.01359e-05 > 1 $$$$ ZINC03988877 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.0112 5.7415 -4.7604 C 0 0 0 0 0 0 -0.9864 5.0815 -3.4087 C 0 0 0 0 0 0 -1.9525 4.2359 -2.9199 C 0 0 0 0 0 0 -1.4863 3.7639 -1.6569 C 0 0 0 0 0 0 -2.0064 2.8565 -0.7064 C 0 0 0 0 0 0 -1.3423 2.6027 0.5094 C 0 0 0 0 0 0 -0.1351 3.2618 0.7999 C 0 0 0 0 0 0 0.4154 4.1556 -0.1370 C 0 0 0 0 0 0 -0.2405 4.3904 -1.3704 C 0 0 0 0 0 0 0.0680 5.1880 -2.4770 N 0 0 0 0 0 0 1.2432 6.0013 -2.7150 C 0 0 0 0 0 0 1.1593 7.0092 -3.4209 O 0 0 0 0 0 0 2.5466 5.6526 -2.0520 C 0 0 0 0 0 0 3.0104 4.3190 -2.0346 C 0 0 0 0 0 0 4.2433 3.9977 -1.4342 C 0 0 0 0 0 0 5.0466 5.0131 -0.8576 C 0 0 0 0 0 0 4.5904 6.3455 -0.9018 C 0 0 0 0 0 0 3.3555 6.6672 -1.4990 C 0 0 0 0 0 0 6.2650 4.7913 -0.2541 O 0 0 0 0 0 0 6.7433 3.4542 -0.1775 C 0 0 0 0 0 0 8.1103 3.4414 0.5217 C 0 0 2 0 0 0 8.7251 4.2486 0.1191 H 0 0 0 0 0 0 8.8434 2.1015 0.3247 C 0 0 0 0 0 0 10.1009 2.0918 1.0682 N 0 0 0 0 0 0 10.1514 2.7221 2.2695 C 0 0 0 0 0 0 11.2793 2.6156 3.1162 C 0 0 0 0 0 0 11.2952 3.2527 4.3723 C 0 0 0 0 0 0 10.1823 4.0010 4.7982 C 0 0 0 0 0 0 9.0568 4.1190 3.9619 C 0 0 0 0 0 0 9.0375 3.4979 2.6983 C 0 0 0 0 0 0 7.9121 3.6545 1.9180 O 0 0 0 0 0 0 11.1781 1.2777 0.5152 C 0 0 0 0 0 0 -3.2488 3.8408 -3.5776 C 0 0 0 0 0 0 -3.0398 2.5062 -4.2875 C 0 0 0 0 0 0 -2.5620 2.5449 -5.4425 O 0 0 0 0 0 0 -0.0590 5.6281 -5.2778 H 0 0 0 0 0 0 -1.7605 5.2890 -5.4101 H 0 0 0 0 0 0 -1.2394 6.8034 -4.6756 H 0 0 0 0 0 0 -2.9255 2.3413 -0.9542 H 0 0 0 0 0 0 -1.7645 1.8973 1.2106 H 0 0 0 0 0 0 0.3722 3.0728 1.7350 H 0 0 0 0 0 0 1.3426 4.6521 0.1000 H 0 0 0 0 0 0 2.4109 3.5336 -2.4761 H 0 0 0 0 0 0 4.5465 2.9621 -1.4342 H 0 0 0 0 0 0 5.1983 7.1293 -0.4744 H 0 0 0 0 0 0 3.0246 7.6957 -1.5332 H 0 0 0 0 0 0 6.0414 2.8144 0.3600 H 0 0 0 0 0 0 6.8546 3.0608 -1.1891 H 0 0 0 0 0 0 8.2191 1.2780 0.6745 H 0 0 0 0 0 0 9.0242 1.9393 -0.7386 H 0 0 0 0 0 0 12.1418 2.0395 2.8200 H 0 0 0 0 0 0 12.1610 3.1610 5.0114 H 0 0 0 0 0 0 10.1902 4.4861 5.7634 H 0 0 0 0 0 0 8.2018 4.6956 4.2821 H 0 0 0 0 0 0 10.9209 0.8662 -0.4614 H 0 0 0 0 0 0 12.0833 1.8742 0.3950 H 0 0 0 0 0 0 11.4021 0.4404 1.1773 H 0 0 0 0 0 0 -4.0418 3.7263 -2.8396 H 0 0 0 0 0 0 -3.5947 4.5828 -4.2947 H 0 0 0 0 0 0 -3.3707 1.4756 -3.6614 O 0 5 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 10 1 0 0 0 2 3 2 0 0 0 3 4 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 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 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 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 31 1 0 0 0 21 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 32 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 31 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 M CHG 1 60 -1 M END > ZINC03988877 > 21_S_31_20_23_22 > 50.0072 > 9.76958e-05 > 1 > 21_S_31_20_23_22 $$$$ ZINC03988977 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -11.5767 7.2589 13.0030 C 0 0 0 0 0 0 -10.6505 8.1558 13.5714 C 0 0 0 0 0 0 -9.3251 8.2019 13.0902 C 0 0 0 0 0 0 -8.9299 7.3506 12.0384 C 0 0 0 0 0 0 -9.8576 6.4582 11.4622 C 0 0 0 0 0 0 -11.1786 6.4095 11.9524 C 0 0 0 0 0 0 -9.4704 5.6198 10.4486 O 0 0 0 0 0 0 -9.4396 6.1238 9.1697 C 0 0 0 0 0 0 -8.2654 6.0627 8.3831 C 0 0 0 0 0 0 -8.3248 6.5864 7.0753 C 0 0 0 0 0 0 -9.5366 7.1170 6.6001 C 0 0 0 0 0 0 -10.6489 7.1151 7.4562 C 0 0 0 0 0 0 -10.6084 6.6296 8.7097 N 0 0 0 0 0 0 -6.9794 5.5154 8.9286 C 0 0 0 0 0 0 -6.5899 5.7998 10.0583 O 0 0 0 0 0 0 -6.3071 4.6969 8.1114 N 0 0 0 0 0 0 -5.0373 4.0617 8.4445 C 0 0 0 0 0 0 -4.2575 3.6448 7.2070 C 0 0 0 0 0 0 -4.2344 4.4690 6.0610 C 0 0 0 0 0 0 -3.5175 4.0724 4.9161 C 0 0 0 0 0 0 -2.8061 2.8529 4.8907 C 0 0 0 0 0 0 -2.8211 2.0430 6.0476 C 0 0 0 0 0 0 -3.5338 2.4331 7.1971 C 0 0 0 0 0 0 -3.5258 1.6341 8.2910 F 0 0 0 0 0 0 -2.0715 2.4372 3.6816 C 0 0 0 0 0 0 -2.1267 1.1011 3.2244 C 0 0 0 0 0 0 -1.4488 0.7081 2.0541 C 0 0 0 0 0 0 -0.6986 1.6477 1.3194 C 0 0 0 0 0 0 -0.6301 2.9804 1.7709 C 0 0 0 0 0 0 -1.3112 3.3695 2.9400 C 0 0 0 0 0 0 0.0400 1.2262 0.0546 C 0 0 0 0 0 0 -0.7757 1.6113 -1.1812 C 0 0 0 0 0 0 -1.5082 0.7276 -1.6786 O 0 0 0 0 0 0 -8.3690 9.1255 13.6783 C 0 0 0 0 0 0 -7.6105 9.8621 14.1484 N 0 0 0 0 0 0 -12.5922 7.2223 13.3695 H 0 0 0 0 0 0 -10.9586 8.8073 14.3772 H 0 0 0 0 0 0 -7.9135 7.3769 11.6700 H 0 0 0 0 0 0 -11.8865 5.7244 11.5084 H 0 0 0 0 0 0 -7.4514 6.5890 6.4390 H 0 0 0 0 0 0 -9.6133 7.5227 5.6018 H 0 0 0 0 0 0 -11.5962 7.5148 7.1259 H 0 0 0 0 0 0 -6.7104 4.4593 7.2194 H 0 0 0 0 0 0 -5.2391 3.1965 9.0777 H 0 0 0 0 0 0 -4.4109 4.7392 9.0279 H 0 0 0 0 0 0 -4.7605 5.4119 6.0505 H 0 0 0 0 0 0 -3.5214 4.7061 4.0400 H 0 0 0 0 0 0 -2.2749 1.1116 6.0590 H 0 0 0 0 0 0 -2.7133 0.3682 3.7566 H 0 0 0 0 0 0 -1.5200 -0.3107 1.7014 H 0 0 0 0 0 0 -0.0714 3.7061 1.1963 H 0 0 0 0 0 0 -1.2485 4.3986 3.2587 H 0 0 0 0 0 0 0.2155 0.1510 0.0497 H 0 0 0 0 0 0 1.0129 1.7140 0.0063 H 0 0 0 0 0 0 -0.6218 2.7703 -1.6274 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 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 14 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 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 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 25 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 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 31 1 0 0 0 29 30 1 0 0 0 29 51 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 33 2 0 0 0 32 55 1 0 0 0 34 35 3 0 0 0 M CHG 1 55 -1 M END > ZINC03988977 > -6.34809 > 0.000103923 > 1 $$$$ ZINC03989101 3D Structure written by MMmdl. 80 83 0 0 1 0 999 V2000 4.1963 -13.0496 4.0156 C 0 0 0 0 0 0 2.7715 -12.4672 3.9341 C 0 0 0 0 0 0 2.2080 -12.4021 5.3703 C 0 0 0 0 0 0 1.8739 -13.4218 3.1222 C 0 0 0 0 0 0 2.8171 -11.0916 3.2438 C 0 0 0 0 0 0 3.3054 -10.9941 1.9198 C 0 0 0 0 0 0 3.3636 -9.7534 1.2567 C 0 0 0 0 0 0 2.9238 -8.5784 1.8992 C 0 0 0 0 0 0 2.4507 -8.6617 3.2277 C 0 0 0 0 0 0 2.3942 -9.9040 3.8898 C 0 0 0 0 0 0 2.9978 -7.2618 1.1810 C 0 0 0 0 0 0 3.8628 -7.0384 0.3367 O 0 0 0 0 0 0 1.9540 -6.3913 1.4705 N 0 0 0 0 0 0 1.6347 -4.8787 0.7561 S 0 0 0 0 0 0 0.4466 -4.3477 1.4379 O 0 0 0 0 0 0 2.8794 -4.1039 0.6725 O 0 0 0 0 0 0 1.1751 -5.3997 -0.8276 N 0 0 2 0 0 0 2.1511 -5.2560 -1.9241 C 0 0 0 0 0 0 1.9976 -6.2967 -3.0224 C 0 0 0 0 0 0 2.1485 -7.6669 -2.7229 C 0 0 0 0 0 0 1.9962 -8.6353 -3.7339 C 0 0 0 0 0 0 1.6930 -8.2368 -5.0501 C 0 0 0 0 0 0 1.5442 -6.8699 -5.3545 C 0 0 0 0 0 0 1.6974 -5.9014 -4.3433 C 0 0 0 0 0 0 -0.2566 -5.4923 -1.1826 C 0 0 0 0 0 0 -0.7703 -4.2787 -1.9917 C 0 0 0 0 0 0 -0.6675 -2.9507 -1.2169 C 0 0 0 0 0 0 -1.2450 -1.7715 -2.0184 C 0 0 0 0 0 0 -2.6277 -2.0606 -2.4400 N 0 0 0 0 0 0 -2.7791 -3.2957 -3.2189 C 0 0 0 0 0 0 -2.2263 -4.5011 -2.4379 C 0 0 0 0 0 0 -3.7437 -1.2714 -2.1230 C 0 0 0 0 0 0 -4.9061 -1.5005 -2.4594 O 0 0 0 0 0 0 -3.3898 -0.2097 -1.3857 O 0 0 0 0 0 0 -4.3865 0.6929 -0.9390 C 0 0 0 0 0 0 -3.8061 1.8097 -0.0915 C 0 0 0 0 0 0 -2.7824 1.5408 0.8425 C 0 0 0 0 0 0 -2.2585 2.5784 1.6382 C 0 0 0 0 0 0 -2.7605 3.8878 1.5080 C 0 0 0 0 0 0 -3.7879 4.1587 0.5834 C 0 0 0 0 0 0 -4.3115 3.1209 -0.2129 C 0 0 0 0 0 0 4.8608 -12.3848 4.5690 H 0 0 0 0 0 0 4.2044 -14.0158 4.5210 H 0 0 0 0 0 0 4.6363 -13.2016 3.0302 H 0 0 0 0 0 0 1.1862 -12.0210 5.3859 H 0 0 0 0 0 0 2.1846 -13.3902 5.8312 H 0 0 0 0 0 0 2.8177 -11.7675 6.0146 H 0 0 0 0 0 0 2.2523 -13.5852 2.1133 H 0 0 0 0 0 0 1.8006 -14.4008 3.5970 H 0 0 0 0 0 0 0.8619 -13.0257 3.0301 H 0 0 0 0 0 0 3.6464 -11.8762 1.3984 H 0 0 0 0 0 0 3.7478 -9.7038 0.2469 H 0 0 0 0 0 0 2.1396 -7.7734 3.7583 H 0 0 0 0 0 0 2.0254 -9.9153 4.9038 H 0 0 0 0 0 0 1.2106 -6.6645 2.1026 H 0 0 0 0 0 0 2.0978 -4.2445 -2.3271 H 0 0 0 0 0 0 3.1610 -5.3560 -1.5248 H 0 0 0 0 0 0 2.3816 -7.9747 -1.7146 H 0 0 0 0 0 0 2.1139 -9.6833 -3.4995 H 0 0 0 0 0 0 1.5773 -8.9793 -5.8264 H 0 0 0 0 0 0 1.3138 -6.5641 -6.3649 H 0 0 0 0 0 0 1.5812 -4.8552 -4.5864 H 0 0 0 0 0 0 -0.4086 -6.4043 -1.7608 H 0 0 0 0 0 0 -0.8506 -5.6237 -0.2777 H 0 0 0 0 0 0 -0.1775 -4.1849 -2.9011 H 0 0 0 0 0 0 -1.1980 -3.0353 -0.2674 H 0 0 0 0 0 0 0.3723 -2.7375 -0.9673 H 0 0 0 0 0 0 -0.6460 -1.6083 -2.9150 H 0 0 0 0 0 0 -1.1369 -0.8610 -1.4290 H 0 0 0 0 0 0 -2.2399 -3.1791 -4.1597 H 0 0 0 0 0 0 -3.8186 -3.4871 -3.4910 H 0 0 0 0 0 0 -2.2943 -5.3970 -3.0566 H 0 0 0 0 0 0 -2.8558 -4.6821 -1.5653 H 0 0 0 0 0 0 -4.9015 1.1205 -1.8006 H 0 0 0 0 0 0 -5.1307 0.1573 -0.3478 H 0 0 0 0 0 0 -2.3947 0.5373 0.9479 H 0 0 0 0 0 0 -1.4718 2.3687 2.3487 H 0 0 0 0 0 0 -2.3585 4.6836 2.1185 H 0 0 0 0 0 0 -4.1747 5.1628 0.4856 H 0 0 0 0 0 0 -5.1012 3.3352 -0.9184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 52 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 53 1 0 0 0 10 54 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 55 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 25 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 65 1 0 0 0 27 28 1 0 0 0 27 66 1 0 0 0 27 67 1 0 0 0 28 29 1 0 0 0 28 68 1 0 0 0 28 69 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 70 1 0 0 0 30 71 1 0 0 0 31 72 1 0 0 0 31 73 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 74 1 0 0 0 35 75 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 76 1 0 0 0 38 39 1 0 0 0 38 77 1 0 0 0 39 40 2 0 0 0 39 78 1 0 0 0 40 41 1 0 0 0 40 79 1 0 0 0 41 80 1 0 0 0 M END > ZINC03989101 > -33.294 > 4.50756e-05 > 1 > 17_S_14_18_25 $$$$ ZINC03989655 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 3.6239 -5.1849 -1.6357 C 0 0 0 0 0 0 4.2504 -3.8821 -1.1658 C 0 0 0 0 0 0 3.5536 -2.9019 -0.5576 C 0 0 0 0 0 0 4.1163 -1.6702 -0.2748 N 0 0 0 0 0 0 5.5027 -1.4816 -0.4172 C 0 0 0 0 0 0 6.0523 -0.4400 -0.0633 O 0 0 0 0 0 0 6.2122 -2.4852 -1.0088 N 0 0 0 0 0 0 5.6439 -3.5886 -1.4568 C 0 0 0 0 0 0 6.3680 -4.3910 -2.2686 N 0 0 0 0 0 0 6.0617 -4.1267 -3.6764 C 0 0 0 0 0 0 6.6949 -5.1408 -4.6300 C 0 0 0 0 0 0 8.2114 -5.2134 -4.3958 C 0 0 0 0 0 0 8.4354 -5.6395 -2.9369 C 0 0 0 0 0 0 7.7832 -4.6306 -1.9722 C 0 0 0 0 0 0 8.9046 -6.1414 -5.4029 C 0 0 0 0 0 0 8.7881 -5.6094 -6.7521 N 0 0 0 0 0 0 9.1397 -6.2143 -7.9004 C 0 0 0 0 0 0 9.7870 -7.4694 -7.9472 C 0 0 0 0 0 0 10.1151 -8.0371 -9.1961 C 0 0 0 0 0 0 9.7910 -7.3405 -10.3770 C 0 0 0 0 0 0 9.1468 -6.0929 -10.2814 C 0 0 0 0 0 0 3.2053 -0.5194 -0.2130 C 0 0 0 0 0 0 2.9049 0.1024 -1.6177 C 0 0 2 0 0 0 3.8377 0.5310 -1.9858 H 0 0 0 0 0 0 1.8723 1.2479 -1.5013 C 0 0 0 0 0 0 1.8068 2.1649 -2.7142 C 0 0 0 0 0 0 2.6143 3.3198 -2.7745 C 0 0 0 0 0 0 2.5439 4.1757 -3.8914 C 0 0 0 0 0 0 1.6677 3.8778 -4.9537 C 0 0 0 0 0 0 0.8655 2.7211 -4.8995 C 0 0 0 0 0 0 0.9351 1.8673 -3.7817 C 0 0 0 0 0 0 2.4645 -0.9558 -2.6556 C 0 0 0 0 0 0 1.3024 -1.4085 -2.5519 O 0 0 0 0 0 0 4.3467 -5.9999 -1.6445 H 0 0 0 0 0 0 2.8020 -5.4680 -0.9787 H 0 0 0 0 0 0 3.2206 -5.0548 -2.6402 H 0 0 0 0 0 0 2.4915 -3.0412 -0.4147 H 0 0 0 0 0 0 4.9814 -4.1010 -3.8327 H 0 0 0 0 0 0 6.4077 -3.1185 -3.9149 H 0 0 0 0 0 0 6.4529 -4.8438 -5.6501 H 0 0 0 0 0 0 6.2352 -6.1184 -4.4750 H 0 0 0 0 0 0 8.6310 -4.2109 -4.5077 H 0 0 0 0 0 0 9.5012 -5.7078 -2.7157 H 0 0 0 0 0 0 8.0165 -6.6317 -2.7620 H 0 0 0 0 0 0 8.3154 -3.6786 -2.0215 H 0 0 0 0 0 0 7.8744 -4.9792 -0.9425 H 0 0 0 0 0 0 9.9619 -6.2381 -5.1520 H 0 0 0 0 0 0 8.4656 -7.1393 -5.3561 H 0 0 0 0 0 0 8.3099 -4.7199 -6.7983 H 0 0 0 0 0 0 10.0369 -8.0072 -7.0435 H 0 0 0 0 0 0 10.6092 -8.9973 -9.2480 H 0 0 0 0 0 0 10.0321 -7.7591 -11.3466 H 0 0 0 0 0 0 8.8609 -5.4949 -11.1399 H 0 0 0 0 0 0 3.6266 0.2431 0.4428 H 0 0 0 0 0 0 2.2662 -0.8205 0.2524 H 0 0 0 0 0 0 2.1047 1.8587 -0.6298 H 0 0 0 0 0 0 0.8794 0.8360 -1.3137 H 0 0 0 0 0 0 3.2929 3.5447 -1.9648 H 0 0 0 0 0 0 3.1666 5.0565 -3.9334 H 0 0 0 0 0 0 1.6168 4.5298 -5.8126 H 0 0 0 0 0 0 0.2017 2.4783 -5.7156 H 0 0 0 0 0 0 0.3350 0.9672 -3.7451 H 0 0 0 0 0 0 8.8515 -5.5855 -9.0623 N 0 3 0 0 0 0 8.3791 -4.6777 -9.0461 H 0 0 0 0 0 0 3.3307 -1.4066 -3.4418 O 0 5 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 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 22 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 9 14 1 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 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 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 17 18 2 0 0 0 17 63 1 0 0 0 18 19 1 0 0 0 18 50 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 53 1 0 0 0 21 63 2 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 56 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 63 64 1 0 0 0 M CHG 2 63 1 65 -1 M END > ZINC03989655 > 23_S_32_22_25_24 > -15.0326 > 9.27129e-05 > 1 > 23_S_32_22_25_24 $$$$ ZINC03989656 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 9.9436 4.5763 -3.1478 C 0 0 0 0 0 0 9.1741 5.7044 -2.4819 C 0 0 0 0 0 0 7.9593 5.4981 -1.9271 C 0 0 0 0 0 0 7.2090 6.5182 -1.3788 N 0 0 0 0 0 0 7.7987 7.7733 -1.1706 C 0 0 0 0 0 0 7.2232 8.6715 -0.5610 O 0 0 0 0 0 0 9.0263 7.9731 -1.7224 N 0 0 0 0 0 0 9.6687 7.0821 -2.4605 C 0 0 0 0 0 0 10.7117 7.5345 -3.2298 N 0 0 0 0 0 0 10.7295 7.1859 -4.6567 C 0 0 0 0 0 0 9.5313 7.8274 -5.3949 C 0 0 0 0 0 0 9.1073 9.1666 -4.7451 C 0 0 0 0 0 0 10.3526 9.8702 -4.1532 C 0 0 0 0 0 0 11.1275 8.9512 -3.1504 C 0 0 0 0 0 0 8.2077 10.0218 -5.6428 C 0 0 0 0 0 0 6.8567 9.4741 -5.7045 N 0 0 0 0 0 0 5.7916 10.0774 -6.2573 C 0 0 0 0 0 0 5.8942 11.1009 -7.2267 C 0 0 0 0 0 0 4.7185 11.6833 -7.7480 C 0 0 0 0 0 0 3.4600 11.2416 -7.2906 C 0 0 0 0 0 0 3.4120 10.2258 -6.3181 C 0 0 0 0 0 0 5.7622 6.3063 -1.2535 C 0 0 0 0 0 0 5.0336 6.0878 -2.6210 C 0 0 1 0 0 0 5.4613 5.2106 -3.1044 H 0 0 0 0 0 0 3.5261 5.8040 -2.4272 C 0 0 0 0 0 0 3.2551 4.4993 -1.6953 C 0 0 0 0 0 0 2.8536 4.5118 -0.3435 C 0 0 0 0 0 0 2.6159 3.3016 0.3365 C 0 0 0 0 0 0 2.7775 2.0708 -0.3319 C 0 0 0 0 0 0 2.5427 0.8557 0.3443 C 0 0 0 0 0 0 2.7065 -0.3708 -0.3291 C 0 0 0 0 0 0 3.1053 -0.3865 -1.6799 C 0 0 0 0 0 0 3.3414 0.8244 -2.3601 C 0 0 0 0 0 0 3.1790 2.0549 -1.6908 C 0 0 0 0 0 0 3.4152 3.2695 -2.3665 C 0 0 0 0 0 0 5.2418 7.2314 -3.6418 C 0 0 0 0 0 0 4.2808 7.9727 -3.9347 O 0 0 0 0 0 0 11.0169 4.7660 -3.1380 H 0 0 0 0 0 0 9.7783 3.6438 -2.6083 H 0 0 0 0 0 0 9.5994 4.4315 -4.1717 H 0 0 0 0 0 0 7.5233 4.5120 -1.9873 H 0 0 0 0 0 0 11.6543 7.5734 -5.0873 H 0 0 0 0 0 0 10.7783 6.1220 -4.8582 H 0 0 0 0 0 0 8.6827 7.1415 -5.3801 H 0 0 0 0 0 0 9.7920 7.9652 -6.4444 H 0 0 0 0 0 0 8.4670 8.9480 -3.8957 H 0 0 0 0 0 0 10.0623 10.7907 -3.6452 H 0 0 0 0 0 0 11.0196 10.1650 -4.9638 H 0 0 0 0 0 0 11.0103 9.3292 -2.1334 H 0 0 0 0 0 0 12.1984 9.0154 -3.3447 H 0 0 0 0 0 0 8.1379 11.0289 -5.2300 H 0 0 0 0 0 0 8.6311 10.1064 -6.6434 H 0 0 0 0 0 0 6.6538 8.6626 -5.0686 H 0 0 0 0 0 0 6.8582 11.4365 -7.5755 H 0 0 0 0 0 0 4.7817 12.4646 -8.4906 H 0 0 0 0 0 0 2.5441 11.6753 -7.6682 H 0 0 0 0 0 0 2.5105 9.8158 -5.8775 H 0 0 0 0 0 0 5.2882 7.1413 -0.7351 H 0 0 0 0 0 0 5.6111 5.4422 -0.6074 H 0 0 0 0 0 0 3.0250 5.7556 -3.3955 H 0 0 0 0 0 0 3.0600 6.6343 -1.8948 H 0 0 0 0 0 0 2.7339 5.4513 0.1768 H 0 0 0 0 0 0 2.3116 3.3250 1.3723 H 0 0 0 0 0 0 2.2366 0.8601 1.3801 H 0 0 0 0 0 0 2.5256 -1.2997 0.1917 H 0 0 0 0 0 0 3.2301 -1.3274 -2.1956 H 0 0 0 0 0 0 3.6465 0.8057 -3.3960 H 0 0 0 0 0 0 3.7240 3.2648 -3.4017 H 0 0 0 0 0 0 4.5639 9.7024 -5.8617 N 0 3 0 0 0 0 4.4812 8.9659 -5.1028 H 0 0 0 0 0 0 6.3464 7.3662 -4.2176 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 22 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 9 14 1 0 0 0 9 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 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 69 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 69 2 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 64 1 0 0 0 31 32 1 0 0 0 31 65 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 33 34 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 71 1 0 0 0 69 70 1 0 0 0 M CHG 2 69 1 71 -1 M END > ZINC03989656 > 23_R_36_22_25_24 > -66.9263 > 8.29699e-05 > 1 > 23_R_36_22_25_24 $$$$ ZINC03990247 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.0563 3.8443 1.4471 C 0 0 0 0 0 0 -1.2363 4.3387 1.2157 C 0 0 0 0 0 0 -1.4016 5.5756 0.5676 C 0 0 0 0 0 0 -0.2939 6.3467 0.1396 C 0 0 0 0 0 0 1.0254 5.8271 0.3501 C 0 0 0 0 0 0 1.1725 4.5825 1.0154 C 0 0 0 0 0 0 2.2538 6.5075 -0.1199 C 0 0 0 0 0 0 3.4383 6.1914 0.2745 N 0 0 0 0 0 0 4.4262 6.9868 -0.1928 N 0 0 0 0 0 0 5.7323 6.8470 0.0714 C 0 0 0 0 0 0 6.2063 5.9153 0.7213 O 0 0 0 0 0 0 6.6614 7.9344 -0.4653 C 0 0 0 0 0 0 5.9735 8.9135 -1.8411 S 0 0 0 0 0 0 6.7180 10.4385 -1.4030 C 0 0 0 0 0 0 8.0262 10.6458 -1.5378 N 0 0 0 0 0 0 8.1673 11.9381 -1.0783 C 0 0 0 0 0 0 9.3202 12.7440 -0.9662 C 0 0 0 0 0 0 9.2301 14.0545 -0.4498 C 0 0 0 0 0 0 7.9852 14.5743 -0.0369 C 0 0 0 0 0 0 6.8210 13.7867 -0.1399 C 0 0 0 0 0 0 6.9186 12.4814 -0.6602 C 0 0 0 0 0 0 6.0009 11.4631 -0.8868 N 0 0 0 0 0 0 4.5725 11.4966 -0.6071 C 0 0 0 0 0 0 4.2029 10.7280 0.6544 C 0 0 0 0 0 0 2.9550 10.0737 0.7174 C 0 0 0 0 0 0 2.5843 9.3514 1.8672 C 0 0 0 0 0 0 3.4618 9.2710 2.9634 C 0 0 0 0 0 0 4.7058 9.9283 2.9121 C 0 0 0 0 0 0 5.0739 10.6612 1.7665 C 0 0 0 0 0 0 3.0182 8.3811 4.3732 Cl 0 0 0 0 0 0 -0.5962 7.6848 -0.5066 C 0 0 0 0 0 0 0.2420 8.6134 -0.4741 O 0 0 0 0 0 0 0.1951 2.8982 1.9478 H 0 0 0 0 0 0 -2.1023 3.7796 1.5367 H 0 0 0 0 0 0 -2.3984 5.9598 0.4011 H 0 0 0 0 0 0 2.1572 4.1739 1.1913 H 0 0 0 0 0 0 2.1438 7.3152 -0.8429 H 0 0 0 0 0 0 4.1186 7.7796 -0.7403 H 0 0 0 0 0 0 6.8944 8.5938 0.3710 H 0 0 0 0 0 0 7.6023 7.4873 -0.7853 H 0 0 0 0 0 0 10.2701 12.3400 -1.2804 H 0 0 0 0 0 0 10.1207 14.6625 -0.3681 H 0 0 0 0 0 0 7.9247 15.5788 0.3610 H 0 0 0 0 0 0 5.8659 14.1764 0.1794 H 0 0 0 0 0 0 4.2460 12.5310 -0.5023 H 0 0 0 0 0 0 4.0372 11.0875 -1.4659 H 0 0 0 0 0 0 2.2612 10.1101 -0.1131 H 0 0 0 0 0 0 1.6253 8.8503 1.8895 H 0 0 0 0 0 0 5.3749 9.8686 3.7572 H 0 0 0 0 0 0 6.0290 11.1643 1.7521 H 0 0 0 0 0 0 -1.7176 7.8441 -1.0374 O 0 5 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 31 1 0 0 0 5 6 1 0 0 0 5 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 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 12 39 1 0 0 0 12 40 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 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 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 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 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03990247 > -8.40533 > 0.000125077 > 1 $$$$ ZINC03990247 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.0584 2.3218 -0.5573 C 0 0 0 0 0 0 1.6188 2.7177 0.7184 C 0 0 0 0 0 0 2.0801 3.9265 1.2722 C 0 0 0 0 0 0 2.9827 4.7460 0.5626 C 0 0 0 0 0 0 3.4021 4.3675 -0.7466 C 0 0 0 0 0 0 2.9431 3.1429 -1.2826 C 0 0 0 0 0 0 4.2784 5.1903 -1.6184 C 0 0 0 0 0 0 4.0145 6.3780 -2.0532 N 0 0 0 0 0 0 2.8604 6.9718 -1.6588 N 0 0 0 0 0 0 2.5442 8.2548 -1.8662 C 0 0 0 0 0 0 3.1771 9.0113 -2.6044 O 0 0 0 0 0 0 1.3529 8.7849 -1.0660 C 0 0 0 0 0 0 1.7269 10.3006 -0.1349 S 0 0 0 0 0 0 3.4231 10.1677 0.3346 C 0 0 0 0 0 0 5.3667 9.4193 1.1837 C 0 0 0 0 0 0 6.3849 8.6908 1.7909 C 0 0 0 0 0 0 7.6738 9.2610 1.7956 C 0 0 0 0 0 0 7.9143 10.5263 1.2191 C 0 0 0 0 0 0 6.8737 11.2650 0.6135 C 0 0 0 0 0 0 5.6051 10.6853 0.6086 C 0 0 0 0 0 0 4.3734 11.1192 0.1114 N 0 0 0 0 0 0 4.2778 12.4081 -0.5907 C 0 0 0 0 0 0 4.5795 13.5897 0.3177 C 0 0 0 0 0 0 3.9799 13.6818 1.5926 C 0 0 0 0 0 0 4.2698 14.7731 2.4347 C 0 0 0 0 0 0 5.1543 15.7800 2.0041 C 0 0 0 0 0 0 5.7455 15.6977 0.7288 C 0 0 0 0 0 0 5.4574 14.6064 -0.1143 C 0 0 0 0 0 0 5.5146 17.1131 3.0365 Cl 0 0 0 0 0 0 3.4649 5.9995 1.2221 C 0 0 0 0 0 0 4.6635 6.1265 1.5256 O 0 0 0 0 0 0 1.7105 1.3923 -0.9839 H 0 0 0 0 0 0 0.9354 2.0941 1.2766 H 0 0 0 0 0 0 1.7566 4.2316 2.2575 H 0 0 0 0 0 0 3.2555 2.8349 -2.2703 H 0 0 0 0 0 0 5.2104 4.7291 -1.9453 H 0 0 0 0 0 0 2.3430 6.4628 -0.9502 H 0 0 0 0 0 0 0.5270 8.9821 -1.7482 H 0 0 0 0 0 0 1.0073 8.0292 -0.3600 H 0 0 0 0 0 0 6.1956 7.7144 2.2206 H 0 0 0 0 0 0 8.4855 8.7049 2.2480 H 0 0 0 0 0 0 8.9159 10.9358 1.2415 H 0 0 0 0 0 0 7.0501 12.2368 0.1786 H 0 0 0 0 0 0 4.9561 12.3774 -1.4448 H 0 0 0 0 0 0 3.2705 12.5162 -0.9950 H 0 0 0 0 0 0 3.2947 12.9162 1.9282 H 0 0 0 0 0 0 3.8113 14.8411 3.4105 H 0 0 0 0 0 0 6.4153 16.4781 0.3981 H 0 0 0 0 0 0 5.9077 14.5598 -1.0955 H 0 0 0 0 0 0 2.6757 6.9640 1.3413 O 0 5 0 0 0 0 4.0163 9.1440 0.9952 N 0 3 0 0 0 0 3.5280 8.2479 1.2327 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 30 1 0 0 0 5 6 1 0 0 0 5 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 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 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 51 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 15 51 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 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 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 50 -1 51 1 M END > ZINC03990247 > -79.6565 > 0.000145393 > 1 $$$$ ZINC03990332 3D Structure written by MMmdl. 77 82 0 0 1 0 999 V2000 3.6645 14.3789 3.5126 C 0 0 0 0 0 0 3.9482 13.4492 4.6431 C 0 0 0 0 0 0 4.5733 12.2321 4.7219 C 0 0 0 0 0 0 4.5457 11.8204 6.0459 N 0 0 0 0 0 0 3.9203 12.7969 6.7069 C 0 0 0 0 0 0 3.5302 13.8181 5.8927 O 0 0 0 0 0 0 3.6194 12.8810 8.1337 C 0 0 0 0 0 0 4.0221 11.8433 9.0026 C 0 0 0 0 0 0 3.7361 11.9159 10.3805 C 0 0 0 0 0 0 3.0448 13.0284 10.8979 C 0 0 0 0 0 0 2.6402 14.0675 10.0377 C 0 0 0 0 0 0 2.9268 13.9942 8.6598 C 0 0 0 0 0 0 5.2002 11.4026 3.6439 C 0 0 0 0 0 0 4.3174 10.2160 3.2455 C 0 0 0 0 0 0 4.9555 9.4968 2.1974 O 0 0 0 0 0 0 4.3358 8.3687 1.7082 C 0 0 0 0 0 0 4.9968 7.6773 0.6753 C 0 0 0 0 0 0 4.4426 6.5109 0.1155 C 0 0 0 0 0 0 3.2088 6.0105 0.5844 C 0 0 0 0 0 0 2.5378 6.7041 1.6167 C 0 0 0 0 0 0 3.0944 7.8713 2.1745 C 0 0 0 0 0 0 2.6397 4.7229 -0.0180 C 0 0 2 0 0 0 3.1541 4.5476 -0.9647 H 0 0 0 0 0 0 1.1290 4.7863 -0.3027 C 0 0 0 0 0 0 0.4882 3.9592 0.8123 C 0 0 0 0 0 0 1.5644 2.9280 1.1895 C 0 0 1 0 0 0 1.4926 2.6366 2.2378 H 0 0 0 0 0 0 3.9318 3.5458 1.8488 C 0 0 0 0 0 0 4.1803 2.1889 2.4859 C 0 0 0 0 0 0 3.7643 1.9369 3.8117 C 0 0 0 0 0 0 3.9385 0.6587 4.3755 C 0 0 0 0 0 0 4.5253 -0.3754 3.6181 C 0 0 0 0 0 0 4.9713 -0.1158 2.3085 C 0 0 0 0 0 0 4.8010 1.1615 1.7427 C 0 0 0 0 0 0 4.6517 -1.6372 4.1365 O 0 0 0 0 0 0 3.4995 -2.3414 4.3905 C 0 0 0 0 0 0 3.4139 -3.0923 5.5799 C 0 0 0 0 0 0 2.2507 -3.8308 5.8745 C 0 0 0 0 0 0 1.1656 -3.8240 4.9765 C 0 0 0 0 0 0 1.2469 -3.0816 3.7826 C 0 0 0 0 0 0 2.4109 -2.3462 3.4872 C 0 0 0 0 0 0 1.4750 1.6778 0.3033 C 0 0 0 0 0 0 2.3743 1.5287 -0.5624 O 0 0 0 0 0 0 3.2612 13.8371 2.6570 H 0 0 0 0 0 0 2.9381 15.1382 3.8030 H 0 0 0 0 0 0 4.5748 14.8870 3.1942 H 0 0 0 0 0 0 4.5538 10.9895 8.6067 H 0 0 0 0 0 0 4.0480 11.1184 11.0394 H 0 0 0 0 0 0 2.8255 13.0849 11.9546 H 0 0 0 0 0 0 2.1104 14.9216 10.4345 H 0 0 0 0 0 0 2.6136 14.7958 8.0065 H 0 0 0 0 0 0 6.1711 11.0349 3.9767 H 0 0 0 0 0 0 5.3962 12.0175 2.7653 H 0 0 0 0 0 0 3.3435 10.5787 2.9127 H 0 0 0 0 0 0 4.1638 9.5704 4.1120 H 0 0 0 0 0 0 5.9423 8.0522 0.3092 H 0 0 0 0 0 0 4.9783 6.0087 -0.6782 H 0 0 0 0 0 0 1.5897 6.3548 1.9969 H 0 0 0 0 0 0 2.5471 8.3694 2.9609 H 0 0 0 0 0 0 0.9272 4.2860 -1.2523 H 0 0 0 0 0 0 0.7304 5.7980 -0.3861 H 0 0 0 0 0 0 -0.4462 3.4943 0.4899 H 0 0 0 0 0 0 0.2504 4.5782 1.6760 H 0 0 0 0 0 0 4.8637 3.8791 1.3908 H 0 0 0 0 0 0 3.6818 4.2683 2.6263 H 0 0 0 0 0 0 3.2867 2.7069 4.4001 H 0 0 0 0 0 0 3.5972 0.4562 5.3805 H 0 0 0 0 0 0 5.4129 -0.9118 1.7263 H 0 0 0 0 0 0 5.1110 1.3232 0.7198 H 0 0 0 0 0 0 4.2462 -3.0993 6.2679 H 0 0 0 0 0 0 2.1916 -4.4029 6.7888 H 0 0 0 0 0 0 0.2721 -4.3887 5.2003 H 0 0 0 0 0 0 0.4186 -3.0720 3.0883 H 0 0 0 0 0 0 2.4574 -1.7821 2.5653 H 0 0 0 0 0 0 2.8605 3.5177 0.8216 N 0 3 2 0 0 0 3.0572 2.7432 0.1630 H 0 0 0 0 0 0 0.5186 0.9133 0.5050 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 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 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 2 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 14 55 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 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 75 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 75 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 28 75 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 67 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 69 1 0 0 0 35 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 40 73 1 0 0 0 41 74 1 0 0 0 42 43 2 0 0 0 42 77 1 0 0 0 75 76 1 0 0 0 M CHG 2 75 1 77 -1 M END > ZINC03990332 > 22_S_75_19_24_23 > 26_S_75_42_25_27 > 75_R_26_22_28_76 > -49.4601 > 5.97376e-05 > 1 > 22_S_75_19_24_23 > 26_S_75_42_25_27 > 75_R_26_22_28_76 $$$$ ZINC03990553 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.0997 -2.0960 0.3351 C 0 0 0 0 0 0 8.1786 -0.9344 1.1271 C 0 0 0 0 0 0 7.2533 -0.7274 2.1683 C 0 0 0 0 0 0 6.2402 -1.6761 2.4196 C 0 0 0 0 0 0 6.1729 -2.8445 1.6309 C 0 0 0 0 0 0 7.0979 -3.0523 0.5894 C 0 0 0 0 0 0 5.2331 -1.4383 3.5383 C 0 0 0 0 0 0 3.7374 -1.5349 3.1342 C 0 0 1 0 0 0 3.6265 -2.5757 2.8386 H 0 0 0 0 0 0 2.7346 -1.4450 4.2864 C 0 0 0 0 0 0 1.5249 -1.3935 3.9769 O 0 0 0 0 0 0 3.3393 -0.6933 1.9757 N 0 0 0 0 0 0 2.5439 -1.3933 0.9444 C 0 0 0 0 0 0 1.3024 -0.6727 0.5065 C 0 0 0 0 0 0 0.3467 0.0346 1.1803 C 0 0 0 0 0 0 -0.5894 0.4689 0.2032 C 0 0 0 0 0 0 -0.1415 -0.0072 -0.9973 C 0 0 0 0 0 0 1.0070 -0.7175 -0.8231 O 0 0 0 0 0 0 -0.7127 0.0497 -2.3403 C 0 0 0 0 0 0 -2.0881 -0.2370 -2.4964 C 0 0 0 0 0 0 -2.6903 -0.2218 -3.7671 C 0 0 0 0 0 0 -1.9190 0.0820 -4.9012 C 0 0 0 0 0 0 -0.5509 0.3780 -4.7573 C 0 0 0 0 0 0 0.0677 0.3761 -3.4848 C 0 0 0 0 0 0 1.5533 0.7397 -3.3834 C 0 0 0 0 0 0 1.9752 1.3380 -4.4998 F 0 0 0 0 0 0 1.7710 1.5841 -2.3758 F 0 0 0 0 0 0 2.2825 -0.3624 -3.2125 F 0 0 0 0 0 0 3.6658 0.6145 1.7903 C 0 0 0 0 0 0 3.6346 1.1521 0.6804 O 0 0 0 0 0 0 4.0855 1.4776 2.9489 C 0 0 0 0 0 0 5.3132 2.1722 2.8852 C 0 0 0 0 0 0 5.7198 3.0059 3.9447 C 0 0 0 0 0 0 4.8839 3.1727 5.0657 C 0 0 0 0 0 0 3.6346 2.5205 5.1203 C 0 0 0 0 0 0 3.2331 1.6874 4.0567 C 0 0 0 0 0 0 2.7576 2.7354 6.2616 C 0 0 0 0 0 0 2.0643 2.9236 7.1707 N 0 0 0 0 0 0 8.8064 -2.2534 -0.4661 H 0 0 0 0 0 0 8.9466 -0.1997 0.9362 H 0 0 0 0 0 0 7.3212 0.1635 2.7750 H 0 0 0 0 0 0 5.4082 -3.5836 1.8199 H 0 0 0 0 0 0 7.0348 -3.9451 -0.0149 H 0 0 0 0 0 0 5.4349 -0.4911 4.0360 H 0 0 0 0 0 0 5.4274 -2.1874 4.3073 H 0 0 0 0 0 0 2.2366 -2.3828 1.2810 H 0 0 0 0 0 0 3.1923 -1.5592 0.0830 H 0 0 0 0 0 0 0.3334 0.1975 2.2505 H 0 0 0 0 0 0 -1.4868 1.0462 0.3587 H 0 0 0 0 0 0 -2.6880 -0.4858 -1.6318 H 0 0 0 0 0 0 -3.7415 -0.4497 -3.8705 H 0 0 0 0 0 0 -2.3744 0.0905 -5.8802 H 0 0 0 0 0 0 0.0295 0.6135 -5.6367 H 0 0 0 0 0 0 5.9457 2.0512 2.0168 H 0 0 0 0 0 0 6.6688 3.5187 3.8946 H 0 0 0 0 0 0 5.1948 3.8124 5.8788 H 0 0 0 0 0 0 2.2675 1.2003 4.0975 H 0 0 0 0 0 0 3.1884 -1.3742 5.4467 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 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 10 58 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 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 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 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 57 1 0 0 0 37 38 3 0 0 0 M CHG 1 58 -1 M END > ZINC03990553 > 8_S_12_10_7_9 > -3.72846 > 0.000109108 > 1 > 8_S_12_10_7_9 $$$$ ZINC03991034 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.5038 5.4546 1.1047 C 0 0 0 0 0 0 2.5277 4.3457 0.7707 C 0 0 0 0 0 0 1.2151 4.6569 0.3619 C 0 0 0 0 0 0 0.3100 3.6252 0.0455 C 0 0 0 0 0 0 0.7067 2.2725 0.1388 C 0 0 0 0 0 0 2.0251 1.9675 0.5396 C 0 0 0 0 0 0 2.9320 2.9980 0.8550 C 0 0 0 0 0 0 -0.2231 1.1853 -0.1704 C 0 0 0 0 0 0 0.1303 0.1076 -0.8851 N 0 0 0 0 0 0 -0.9918 -0.7057 -0.9672 N 0 0 0 0 0 0 -1.9525 -0.0768 -0.2870 C 0 0 0 0 0 0 -1.5117 1.0884 0.2115 N 0 0 0 0 0 0 -2.2396 1.9940 1.0146 C 0 0 0 0 0 0 -1.8718 2.1972 2.3606 C 0 0 0 0 0 0 -2.5881 3.1084 3.1605 C 0 0 0 0 0 0 -3.6840 3.8281 2.6222 C 0 0 0 0 0 0 -4.0422 3.6168 1.2759 C 0 0 0 0 0 0 -3.3277 2.7085 0.4725 C 0 0 0 0 0 0 -4.4388 4.7362 3.3304 O 0 0 0 0 0 0 -4.0995 4.9768 4.6884 C 0 0 0 0 0 0 -3.5914 -0.6847 -0.0393 S 0 0 0 0 0 0 -3.4458 -2.2825 -0.9158 C 0 0 0 0 0 0 -4.7170 -3.1324 -0.9085 C 0 0 0 0 0 0 -4.7177 -4.2310 -1.4594 O 0 0 0 0 0 0 -5.7887 -2.6216 -0.2870 N 0 0 0 0 0 0 -6.9954 -3.2322 -0.1885 N 0 0 0 0 0 0 -7.9384 -2.6336 0.4500 C 0 0 0 0 0 0 -7.8514 -1.3532 1.1372 C 0 0 0 0 0 0 -8.9332 -0.6961 1.6094 C 0 0 0 0 0 0 -10.3613 -1.0316 1.4689 C 0 0 0 0 0 0 -10.9278 -1.3898 0.2246 C 0 0 0 0 0 0 -12.2965 -1.7078 0.1277 C 0 0 0 0 0 0 -13.1122 -1.6664 1.2742 C 0 0 0 0 0 0 -12.5576 -1.3022 2.5157 C 0 0 0 0 0 0 -11.1886 -0.9840 2.6101 C 0 0 0 0 0 0 2.9824 6.3296 1.4939 H 0 0 0 0 0 0 4.2212 5.1286 1.8583 H 0 0 0 0 0 0 4.0547 5.7516 0.2119 H 0 0 0 0 0 0 0.8979 5.6871 0.2848 H 0 0 0 0 0 0 -0.6895 3.8793 -0.2749 H 0 0 0 0 0 0 2.3415 0.9357 0.6027 H 0 0 0 0 0 0 3.9387 2.7475 1.1578 H 0 0 0 0 0 0 -1.0361 1.6586 2.7844 H 0 0 0 0 0 0 -2.2750 3.2377 4.1851 H 0 0 0 0 0 0 -4.8761 4.1611 0.8571 H 0 0 0 0 0 0 -3.6194 2.5635 -0.5579 H 0 0 0 0 0 0 -4.7838 5.7161 5.1044 H 0 0 0 0 0 0 -4.1896 4.0704 5.2885 H 0 0 0 0 0 0 -3.0882 5.3746 4.7823 H 0 0 0 0 0 0 -3.1649 -2.1003 -1.9536 H 0 0 0 0 0 0 -2.6435 -2.8682 -0.4659 H 0 0 0 0 0 0 -5.7135 -1.7096 0.1409 H 0 0 0 0 0 0 -8.9131 -3.1167 0.5201 H 0 0 0 0 0 0 -6.8819 -0.9125 1.3109 H 0 0 0 0 0 0 -8.7466 0.2274 2.1399 H 0 0 0 0 0 0 -10.3180 -1.4093 -0.6669 H 0 0 0 0 0 0 -12.7214 -1.9794 -0.8279 H 0 0 0 0 0 0 -14.1625 -1.9098 1.2006 H 0 0 0 0 0 0 -13.1820 -1.2670 3.3967 H 0 0 0 0 0 0 -10.7722 -0.7086 3.5684 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991034 > 22.9359 > 9.58457e-05 > 1 $$$$ ZINC03991035 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.9837 1.8500 3.2935 C 0 0 0 0 0 0 5.5280 1.6154 3.6397 C 0 0 0 0 0 0 5.1477 0.4611 4.3538 C 0 0 0 0 0 0 3.7944 0.2461 4.6797 C 0 0 0 0 0 0 2.8086 1.1800 4.2949 C 0 0 0 0 0 0 3.1967 2.3404 3.5887 C 0 0 0 0 0 0 4.5493 2.5563 3.2608 C 0 0 0 0 0 0 1.4067 0.9290 4.6319 C 0 0 0 0 0 0 1.0177 0.4666 5.8286 N 0 0 0 0 0 0 -0.3643 0.3421 5.7817 N 0 0 0 0 0 0 -0.7264 0.7258 4.5560 C 0 0 0 0 0 0 0.3384 1.0943 3.8274 N 0 0 0 0 0 0 0.3346 1.5169 2.4798 C 0 0 0 0 0 0 0.9315 0.7144 1.4859 C 0 0 0 0 0 0 0.9364 1.1376 0.1427 C 0 0 0 0 0 0 0.3422 2.3714 -0.2229 C 0 0 0 0 0 0 -0.2500 3.1654 0.7792 C 0 0 0 0 0 0 -0.2556 2.7468 2.1230 C 0 0 0 0 0 0 0.3001 2.8614 -1.5090 O 0 0 0 0 0 0 0.8930 2.0873 -2.5417 C 0 0 0 0 0 0 -2.3791 0.7309 3.9357 S 0 0 0 0 0 0 -3.2659 0.2514 5.4606 C 0 0 0 0 0 0 -4.7860 0.1765 5.3128 C 0 0 0 0 0 0 -5.4878 0.0272 6.3101 O 0 0 0 0 0 0 -5.2817 0.2768 4.0710 N 0 0 0 0 0 0 -6.5992 0.2434 3.7587 N 0 0 0 0 0 0 -6.8967 0.3790 2.5187 C 0 0 0 0 0 0 -8.2532 0.3638 2.0242 C 0 0 0 0 0 0 -8.5726 0.6079 0.7345 C 0 0 0 0 0 0 -7.6880 1.0088 -0.3734 C 0 0 0 0 0 0 -6.7965 2.0988 -0.2549 C 0 0 0 0 0 0 -5.9586 2.4562 -1.3291 C 0 0 0 0 0 0 -6.0102 1.7298 -2.5339 C 0 0 0 0 0 0 -6.9045 0.6502 -2.6638 C 0 0 0 0 0 0 -7.7417 0.2946 -1.5881 C 0 0 0 0 0 0 7.0781 2.4247 2.3716 H 0 0 0 0 0 0 7.4761 2.4019 4.0945 H 0 0 0 0 0 0 7.5088 0.9044 3.1549 H 0 0 0 0 0 0 5.8905 -0.2625 4.6582 H 0 0 0 0 0 0 3.5088 -0.6392 5.2305 H 0 0 0 0 0 0 2.4596 3.0748 3.2998 H 0 0 0 0 0 0 4.8316 3.4494 2.7215 H 0 0 0 0 0 0 1.3914 -0.2274 1.7496 H 0 0 0 0 0 0 1.4041 0.4965 -0.5885 H 0 0 0 0 0 0 -0.7045 4.1078 0.5100 H 0 0 0 0 0 0 -0.7149 3.3724 2.8749 H 0 0 0 0 0 0 1.9608 1.9448 -2.3703 H 0 0 0 0 0 0 0.4087 1.1148 -2.6392 H 0 0 0 0 0 0 0.7791 2.6084 -3.4922 H 0 0 0 0 0 0 -2.9086 -0.7225 5.7968 H 0 0 0 0 0 0 -3.0346 0.9667 6.2507 H 0 0 0 0 0 0 -4.6325 0.4052 3.3073 H 0 0 0 0 0 0 -6.1256 0.5001 1.7570 H 0 0 0 0 0 0 -9.0377 0.1228 2.7272 H 0 0 0 0 0 0 -9.6180 0.5352 0.4685 H 0 0 0 0 0 0 -6.7624 2.6749 0.6585 H 0 0 0 0 0 0 -5.2810 3.2922 -1.2314 H 0 0 0 0 0 0 -5.3695 2.0045 -3.3597 H 0 0 0 0 0 0 -6.9500 0.0944 -3.5891 H 0 0 0 0 0 0 -8.4236 -0.5367 -1.6958 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 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 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 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 1 0 0 0 20 47 1 0 0 0 20 48 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 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991035 > 23.5931 > 0.000125 > 1 $$$$ ZINC03991041 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.9439 -2.6816 1.6336 C 0 0 0 0 0 0 1.5660 -2.8267 0.1488 C 0 0 0 0 0 0 0.2288 -2.1835 -0.2156 C 0 0 0 0 0 0 -0.0012 -0.8554 -0.1232 C 0 0 0 0 0 0 0.9141 0.2240 0.2951 C 0 0 0 0 0 0 0.5811 1.2107 1.1418 N 0 3 0 0 0 0 1.5626 2.1026 1.3418 C 0 0 0 0 0 0 1.6947 3.3994 2.0929 C 0 0 0 0 0 0 0.5992 4.0677 2.7215 C 0 0 0 0 0 0 0.7077 5.2709 3.4402 C 0 0 0 0 0 0 1.9501 5.8951 3.5812 C 0 0 0 0 0 0 3.0637 5.3131 2.9663 C 0 0 0 0 0 0 2.9304 4.1153 2.2311 C 0 0 0 0 0 0 4.0830 3.6374 1.5960 C 0 0 0 0 0 0 4.0115 2.4900 0.8070 C 0 0 0 0 0 0 2.8059 1.7785 0.6907 C 0 0 0 0 0 0 2.5520 0.3230 -0.2788 S 0 0 0 0 0 0 -0.7215 1.2986 1.8188 C 0 0 0 0 0 0 -1.7108 2.1253 0.9938 C 0 0 0 0 0 0 -2.9761 2.5052 1.7652 C 0 0 0 0 0 0 -3.5515 4.1081 1.1795 S 0 0 0 0 0 0 -2.4657 4.9782 1.6492 O 0 0 0 0 0 0 -3.5910 3.8912 -0.2718 O 0 0 0 0 0 0 -0.8629 -2.9828 -0.7579 C 0 0 0 0 0 0 -1.3210 -4.1688 -0.2984 C 0 0 0 0 0 0 -2.3454 -4.9450 -0.8660 N 0 0 0 0 0 0 -2.5940 -6.1246 -0.2453 C 0 0 0 0 0 0 -3.5198 -7.1211 -0.6231 C 0 0 0 0 0 0 -3.6485 -8.2959 0.1531 C 0 0 0 0 0 0 -2.8387 -8.4615 1.3114 C 0 0 0 0 0 0 -1.9113 -7.4667 1.6865 C 0 0 0 0 0 0 -1.8142 -6.3161 0.8894 C 0 0 0 0 0 0 -0.7398 -4.9874 1.1708 S 0 0 0 0 0 0 -4.5721 -9.2216 -0.2803 O 0 0 0 0 0 0 -4.7516 -10.4038 0.4863 C 0 0 0 0 0 0 -3.1431 -4.5051 -2.0111 C 0 0 0 0 0 0 -2.5718 -5.0266 -3.3344 C 0 0 0 0 0 0 2.8557 -3.2391 1.8508 H 0 0 0 0 0 0 2.1163 -1.6496 1.9310 H 0 0 0 0 0 0 1.1625 -3.0811 2.2806 H 0 0 0 0 0 0 1.5250 -3.8877 -0.1008 H 0 0 0 0 0 0 2.3549 -2.4385 -0.4928 H 0 0 0 0 0 0 -0.9835 -0.5070 -0.4155 H 0 0 0 0 0 0 -0.4133 3.7156 2.6417 H 0 0 0 0 0 0 -0.1823 5.7215 3.8603 H 0 0 0 0 0 0 2.0379 6.8239 4.1269 H 0 0 0 0 0 0 4.0202 5.8099 3.0454 H 0 0 0 0 0 0 5.0200 4.1711 1.6812 H 0 0 0 0 0 0 4.8954 2.1490 0.2864 H 0 0 0 0 0 0 -1.1166 0.2925 1.9639 H 0 0 0 0 0 0 -0.5740 1.6711 2.8306 H 0 0 0 0 0 0 -1.2140 3.0371 0.6573 H 0 0 0 0 0 0 -1.9963 1.6158 0.0733 H 0 0 0 0 0 0 -3.8046 1.8220 1.5966 H 0 0 0 0 0 0 -2.8420 2.6485 2.8336 H 0 0 0 0 0 0 -1.3067 -2.5981 -1.6634 H 0 0 0 0 0 0 -4.1342 -7.0078 -1.5025 H 0 0 0 0 0 0 -2.9091 -9.3443 1.9282 H 0 0 0 0 0 0 -1.2912 -7.5838 2.5624 H 0 0 0 0 0 0 -3.8358 -10.9948 0.5284 H 0 0 0 0 0 0 -5.0829 -10.1756 1.5003 H 0 0 0 0 0 0 -5.5200 -11.0209 0.0206 H 0 0 0 0 0 0 -4.1740 -4.8408 -1.8956 H 0 0 0 0 0 0 -3.2159 -3.4184 -2.0344 H 0 0 0 0 0 0 -1.5547 -4.6671 -3.4911 H 0 0 0 0 0 0 -2.5472 -6.1163 -3.3549 H 0 0 0 0 0 0 -3.1774 -4.6920 -4.1767 H 0 0 0 0 0 0 -4.8398 4.2487 1.8618 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 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 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 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 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 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 20 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 68 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M CHG 2 6 1 68 -1 M END > ZINC03991041 > -34.9536 > 5.96359e-05 > 1 $$$$ ZINC03991042 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.0237 -3.4567 9.4808 C 0 0 0 0 0 0 0.6763 -2.1219 9.7625 C 0 0 0 0 0 0 -0.3014 -0.9628 9.8169 C 0 0 0 0 0 0 -0.6728 -0.4627 11.0193 C 0 0 0 0 0 0 -1.6490 0.6178 11.2849 C 0 0 0 0 0 0 -1.4853 1.6212 12.1659 N 0 3 0 0 0 0 -2.4947 2.5079 12.1562 C 0 0 0 0 0 0 -2.7817 3.8166 12.8422 C 0 0 0 0 0 0 -1.8319 4.5133 13.6489 C 0 0 0 0 0 0 -2.0861 5.7255 14.3139 C 0 0 0 0 0 0 -3.3411 6.3317 14.2130 C 0 0 0 0 0 0 -4.3129 5.7235 13.4117 C 0 0 0 0 0 0 -4.0293 4.5177 12.7344 C 0 0 0 0 0 0 -5.0355 4.0169 11.9005 C 0 0 0 0 0 0 -4.8012 2.8617 11.1567 C 0 0 0 0 0 0 -3.5890 2.1638 11.2853 C 0 0 0 0 0 0 -3.1461 0.7032 10.4033 S 0 0 0 0 0 0 -0.3294 1.7540 13.0734 C 0 0 0 0 0 0 0.7865 2.5821 12.4274 C 0 0 0 0 0 0 1.8001 3.1817 13.4049 C 0 0 0 0 0 0 2.3509 4.7780 12.7633 S 0 0 0 0 0 0 2.6970 4.4520 11.3739 O 0 0 0 0 0 0 1.1304 5.5787 12.9188 O 0 0 0 0 0 0 -0.7694 -0.4021 8.5548 C 0 0 0 0 0 0 -0.5271 0.8617 8.1437 C 0 0 0 0 0 0 -0.9730 1.4928 6.9728 N 0 0 0 0 0 0 -0.5378 2.7697 6.8039 C 0 0 0 0 0 0 -0.8109 3.6436 5.7296 C 0 0 0 0 0 0 -0.2759 4.9534 5.7322 C 0 0 0 0 0 0 0.5362 5.3778 6.8219 C 0 0 0 0 0 0 0.8140 4.5037 7.8931 C 0 0 0 0 0 0 0.2655 3.2148 7.8484 C 0 0 0 0 0 0 0.4834 1.9995 9.0524 S 0 0 0 0 0 0 -0.5896 5.7479 4.6512 O 0 0 0 0 0 0 -0.0429 7.0586 4.6031 C 0 0 0 0 0 0 -1.7994 0.8238 5.9695 C 0 0 0 0 0 0 -0.9477 0.2132 4.8512 C 0 0 0 0 0 0 -0.5457 -3.4385 8.5236 H 0 0 0 0 0 0 0.7007 -4.2710 9.4428 H 0 0 0 0 0 0 -0.7500 -3.6967 10.2576 H 0 0 0 0 0 0 1.4091 -1.9195 8.9792 H 0 0 0 0 0 0 1.2457 -2.1870 10.6911 H 0 0 0 0 0 0 -0.2416 -0.9197 11.8978 H 0 0 0 0 0 0 -0.8172 4.1785 13.7530 H 0 0 0 0 0 0 -1.2928 6.1990 14.8776 H 0 0 0 0 0 0 -3.5395 7.2680 14.7149 H 0 0 0 0 0 0 -5.2729 6.2073 13.3011 H 0 0 0 0 0 0 -5.9766 4.5398 11.7967 H 0 0 0 0 0 0 -5.5640 2.5033 10.4800 H 0 0 0 0 0 0 -0.6720 2.1475 14.0281 H 0 0 0 0 0 0 0.0509 0.7640 13.3205 H 0 0 0 0 0 0 1.3334 1.9917 11.6938 H 0 0 0 0 0 0 0.3315 3.3956 11.8582 H 0 0 0 0 0 0 1.4195 3.4069 14.3966 H 0 0 0 0 0 0 2.7035 2.5838 13.4956 H 0 0 0 0 0 0 -1.3598 -1.0534 7.9287 H 0 0 0 0 0 0 -1.4205 3.3326 4.8962 H 0 0 0 0 0 0 0.9629 6.3686 6.8640 H 0 0 0 0 0 0 1.4324 4.8109 8.7279 H 0 0 0 0 0 0 1.0478 7.0363 4.5956 H 0 0 0 0 0 0 -0.3864 7.6653 5.4421 H 0 0 0 0 0 0 -0.3678 7.5509 3.6866 H 0 0 0 0 0 0 -2.4131 0.0518 6.4312 H 0 0 0 0 0 0 -2.5131 1.5312 5.5466 H 0 0 0 0 0 0 -0.3635 0.9750 4.3344 H 0 0 0 0 0 0 -0.2508 -0.5255 5.2485 H 0 0 0 0 0 0 -1.5741 -0.2837 4.1104 H 0 0 0 0 0 0 3.4614 5.1117 13.6581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 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 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 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 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 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 20 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 68 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M CHG 2 6 1 68 -1 M END > ZINC03991042 > -44.2643 > 8.50192e-05 > 1 $$$$ ZINC03991053 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -10.7517 -12.1243 3.4397 C 0 0 0 0 0 0 -9.3686 -12.4064 3.2928 O 0 0 0 0 0 0 -8.6156 -11.6010 2.4638 C 0 0 0 0 0 0 -9.1428 -10.4881 1.7628 C 0 0 0 0 0 0 -8.3160 -9.7067 0.9357 C 0 0 0 0 0 0 -6.9484 -10.0188 0.7987 C 0 0 0 0 0 0 -6.4231 -11.1307 1.4875 C 0 0 0 0 0 0 -7.2468 -11.9270 2.3214 C 0 0 0 0 0 0 -6.7872 -13.0225 3.0230 O 0 0 0 0 0 0 -5.4420 -13.4339 2.8313 C 0 0 0 0 0 0 -6.0645 -9.2103 -0.0413 C 0 0 0 0 0 0 -5.1493 -9.7493 -0.8589 N 0 0 0 0 0 0 -4.4972 -8.6940 -1.4818 N 0 0 0 0 0 0 -5.0495 -7.5803 -0.9950 C 0 0 0 0 0 0 -6.0162 -7.8656 -0.1090 N 0 0 0 0 0 0 -6.7818 -6.9402 0.6348 C 0 0 0 0 0 0 -6.6313 -6.8655 2.0364 C 0 0 0 0 0 0 -7.4041 -5.9531 2.7804 C 0 0 0 0 0 0 -8.3269 -5.1132 2.1272 C 0 0 0 0 0 0 -8.4784 -5.1854 0.7287 C 0 0 0 0 0 0 -7.7085 -6.0983 -0.0177 C 0 0 0 0 0 0 -4.5728 -5.9359 -1.4208 S 0 0 0 0 0 0 -3.2085 -6.3136 -2.5712 C 0 0 0 0 0 0 -2.4870 -5.0821 -3.1164 C 0 0 0 0 0 0 -1.8929 -5.1519 -4.1905 O 0 0 0 0 0 0 -2.5240 -3.9675 -2.3713 N 0 0 0 0 0 0 -1.9295 -2.7995 -2.7148 N 0 0 0 0 0 0 -1.9880 -1.7676 -1.9435 C 0 0 0 0 0 0 -2.6234 -1.5805 -0.6340 C 0 0 0 0 0 0 -2.5370 -0.3895 0.0019 C 0 0 0 0 0 0 -1.8030 0.8282 -0.3832 C 0 0 0 0 0 0 -0.4086 0.8087 -0.6112 C 0 0 0 0 0 0 0.2719 1.9894 -0.9668 C 0 0 0 0 0 0 -0.4352 3.2007 -1.0874 C 0 0 0 0 0 0 -1.8219 3.2305 -0.8456 C 0 0 0 0 0 0 -2.5010 2.0489 -0.4898 C 0 0 0 0 0 0 -3.5176 -2.8270 0.1709 Cl 0 0 0 0 0 0 -10.9135 -11.1358 3.8713 H 0 0 0 0 0 0 -11.2769 -12.1954 2.4863 H 0 0 0 0 0 0 -11.1965 -12.8549 4.1153 H 0 0 0 0 0 0 -10.1826 -10.2122 1.8421 H 0 0 0 0 0 0 -8.7400 -8.8670 0.4049 H 0 0 0 0 0 0 -5.3745 -11.3518 1.3594 H 0 0 0 0 0 0 -5.2425 -13.6749 1.7862 H 0 0 0 0 0 0 -4.7399 -12.6702 3.1682 H 0 0 0 0 0 0 -5.2552 -14.3335 3.4175 H 0 0 0 0 0 0 -5.9265 -7.5075 2.5457 H 0 0 0 0 0 0 -7.2880 -5.8972 3.8534 H 0 0 0 0 0 0 -8.9177 -4.4116 2.6992 H 0 0 0 0 0 0 -9.1845 -4.5387 0.2277 H 0 0 0 0 0 0 -7.8291 -6.1467 -1.0908 H 0 0 0 0 0 0 -3.5986 -6.8894 -3.4114 H 0 0 0 0 0 0 -2.4716 -6.9404 -2.0683 H 0 0 0 0 0 0 -3.0432 -3.9672 -1.5011 H 0 0 0 0 0 0 -1.4934 -0.8695 -2.3100 H 0 0 0 0 0 0 -3.0486 -0.3071 0.9506 H 0 0 0 0 0 0 0.1483 -0.1115 -0.5065 H 0 0 0 0 0 0 1.3379 1.9669 -1.1421 H 0 0 0 0 0 0 0.0865 4.1074 -1.3590 H 0 0 0 0 0 0 -2.3650 4.1606 -0.9315 H 0 0 0 0 0 0 -3.5653 2.0824 -0.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 22 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991053 > 37.1085 > 8.50182e-05 > 1 $$$$ ZINC03991054 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.5613 12.4842 3.6176 C 0 0 0 0 0 0 8.9176 11.3475 4.3891 O 0 0 0 0 0 0 7.9610 10.3809 4.6205 C 0 0 0 0 0 0 6.6422 10.4451 4.1062 C 0 0 0 0 0 0 5.7175 9.4209 4.3788 C 0 0 0 0 0 0 6.0947 8.3129 5.1641 C 0 0 0 0 0 0 7.4031 8.2508 5.6847 C 0 0 0 0 0 0 8.3425 9.2778 5.4191 C 0 0 0 0 0 0 9.6368 9.2679 5.8969 O 0 0 0 0 0 0 10.0246 8.2269 6.7810 C 0 0 0 0 0 0 5.1568 7.2261 5.4463 C 0 0 0 0 0 0 5.0406 6.6652 6.6579 N 0 0 0 0 0 0 4.0758 5.6731 6.5499 N 0 0 0 0 0 0 3.6745 5.6863 5.2771 C 0 0 0 0 0 0 4.3186 6.6312 4.5751 N 0 0 0 0 0 0 4.1775 6.9046 3.1966 C 0 0 0 0 0 0 5.2462 6.6431 2.3123 C 0 0 0 0 0 0 5.1110 6.9294 0.9400 C 0 0 0 0 0 0 3.9097 7.4762 0.4484 C 0 0 0 0 0 0 2.8419 7.7380 1.3289 C 0 0 0 0 0 0 2.9746 7.4539 2.7019 C 0 0 0 0 0 0 2.4763 4.5959 4.5751 S 0 0 0 0 0 0 1.9650 3.7119 6.0913 C 0 0 0 0 0 0 0.8845 2.6525 5.8744 C 0 0 0 0 0 0 0.3274 2.1450 6.8443 O 0 0 0 0 0 0 0.6004 2.3239 4.6057 N 0 0 0 0 0 0 -0.3266 1.4063 4.2346 N 0 0 0 0 0 0 -0.4975 1.2319 2.9740 C 0 0 0 0 0 0 -1.4394 0.2913 2.3943 C 0 0 0 0 0 0 -1.5741 0.1715 1.0546 C 0 0 0 0 0 0 -0.9209 0.9473 -0.0135 C 0 0 0 0 0 0 -1.0394 2.3538 -0.0795 C 0 0 0 0 0 0 -0.4105 3.0743 -1.1135 C 0 0 0 0 0 0 0.3339 2.3923 -2.0948 C 0 0 0 0 0 0 0.4422 0.9894 -2.0442 C 0 0 0 0 0 0 -0.1879 0.2703 -1.0097 C 0 0 0 0 0 0 -2.4057 -0.7140 3.4162 Cl 0 0 0 0 0 0 8.2720 12.2035 2.6041 H 0 0 0 0 0 0 7.7512 13.0456 4.0848 H 0 0 0 0 0 0 9.4213 13.1494 3.5417 H 0 0 0 0 0 0 6.3135 11.2734 3.4983 H 0 0 0 0 0 0 4.7153 9.4937 3.9830 H 0 0 0 0 0 0 7.6638 7.3952 6.2889 H 0 0 0 0 0 0 9.4007 8.2089 7.6758 H 0 0 0 0 0 0 9.9854 7.2530 6.2915 H 0 0 0 0 0 0 11.0532 8.3927 7.1007 H 0 0 0 0 0 0 6.1727 6.2267 2.6820 H 0 0 0 0 0 0 5.9307 6.7305 0.2643 H 0 0 0 0 0 0 3.8079 7.6956 -0.6053 H 0 0 0 0 0 0 1.9208 8.1579 0.9508 H 0 0 0 0 0 0 2.1515 7.6587 3.3720 H 0 0 0 0 0 0 1.5951 4.4338 6.8205 H 0 0 0 0 0 0 2.8324 3.2240 6.5370 H 0 0 0 0 0 0 1.1002 2.8002 3.8680 H 0 0 0 0 0 0 0.0858 1.8015 2.2505 H 0 0 0 0 0 0 -2.2762 -0.5697 0.6995 H 0 0 0 0 0 0 -1.6242 2.8853 0.6577 H 0 0 0 0 0 0 -0.5062 4.1496 -1.1591 H 0 0 0 0 0 0 0.8140 2.9432 -2.8909 H 0 0 0 0 0 0 1.0061 0.4632 -2.8009 H 0 0 0 0 0 0 -0.1007 -0.8067 -0.9797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 22 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991054 > 37.1395 > 9.71287e-05 > 1 $$$$ ZINC03991062 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -15.6034 -2.4063 0.4526 C 0 0 0 0 0 0 -14.4991 -1.6500 1.1861 C 0 0 0 0 0 0 -14.6249 -1.0667 2.4014 C 0 0 0 0 0 0 -15.7901 -1.0871 3.3036 C 0 0 0 0 0 0 -16.0886 0.0738 4.0489 C 0 0 0 0 0 0 -17.1997 0.1066 4.9142 C 0 0 0 0 0 0 -18.0259 -1.0255 5.0427 C 0 0 0 0 0 0 -17.7373 -2.1889 4.3052 C 0 0 0 0 0 0 -16.6260 -2.2183 3.4401 C 0 0 0 0 0 0 -13.2081 -1.5361 0.5269 C 0 0 0 0 0 0 -12.9181 -2.0335 -0.6214 N 0 0 0 0 0 0 -11.6601 -1.8311 -1.0838 N 0 0 0 0 0 0 -11.2014 -2.2802 -2.2613 C 0 0 0 0 0 0 -11.8861 -2.9294 -3.0481 O 0 0 0 0 0 0 -9.7497 -1.9554 -2.6149 C 0 0 0 0 0 0 -8.8750 -0.9228 -1.3857 S 0 0 0 0 0 0 -7.2998 -0.8200 -2.1773 C 0 0 0 0 0 0 -6.9816 -1.3974 -3.3376 N 0 0 0 0 0 0 -5.6483 -1.0870 -3.5673 N 0 0 0 0 0 0 -5.2430 -0.3311 -2.5373 C 0 0 0 0 0 0 -6.2533 -0.1559 -1.6628 N 0 0 0 0 0 0 -6.2139 0.5366 -0.4327 C 0 0 0 0 0 0 -5.4139 0.0548 0.6237 C 0 0 0 0 0 0 -5.3613 0.7516 1.8464 C 0 0 0 0 0 0 -6.1112 1.9406 2.0272 C 0 0 0 0 0 0 -6.9077 2.4117 0.9647 C 0 0 0 0 0 0 -6.9615 1.7195 -0.2597 C 0 0 0 0 0 0 -6.1195 2.6839 3.1862 O 0 0 0 0 0 0 -5.3034 2.2531 4.2658 C 0 0 0 0 0 0 -3.8775 0.1849 -2.4231 C 0 0 0 0 0 0 -3.6233 1.5044 -1.9908 C 0 0 0 0 0 0 -2.3001 1.9723 -1.8751 C 0 0 0 0 0 0 -1.2089 1.1405 -2.1936 C 0 0 0 0 0 0 -1.4648 -0.1808 -2.6364 C 0 0 0 0 0 0 -2.7884 -0.6500 -2.7497 C 0 0 0 0 0 0 0.0494 1.6818 -2.0504 O 0 0 0 0 0 0 1.1675 0.8795 -2.4008 C 0 0 0 0 0 0 -15.5561 -3.4703 0.6851 H 0 0 0 0 0 0 -16.5893 -2.0310 0.7263 H 0 0 0 0 0 0 -15.5246 -2.2970 -0.6301 H 0 0 0 0 0 0 -13.7795 -0.5332 2.8147 H 0 0 0 0 0 0 -15.4672 0.9522 3.9541 H 0 0 0 0 0 0 -17.4196 1.0021 5.4771 H 0 0 0 0 0 0 -18.8790 -1.0020 5.7053 H 0 0 0 0 0 0 -18.3669 -3.0613 4.4028 H 0 0 0 0 0 0 -16.4119 -3.1245 2.8941 H 0 0 0 0 0 0 -12.4625 -0.9787 1.0971 H 0 0 0 0 0 0 -11.0308 -1.3023 -0.4965 H 0 0 0 0 0 0 -9.7400 -1.4505 -3.5815 H 0 0 0 0 0 0 -9.2142 -2.8969 -2.7416 H 0 0 0 0 0 0 -4.8333 -0.8483 0.5000 H 0 0 0 0 0 0 -4.7360 0.3529 2.6305 H 0 0 0 0 0 0 -7.4819 3.3178 1.0935 H 0 0 0 0 0 0 -7.5769 2.1011 -1.0618 H 0 0 0 0 0 0 -5.4102 2.9495 5.0975 H 0 0 0 0 0 0 -5.6019 1.2663 4.6224 H 0 0 0 0 0 0 -4.2492 2.2337 3.9861 H 0 0 0 0 0 0 -4.4398 2.1687 -1.7503 H 0 0 0 0 0 0 -2.1166 2.9835 -1.5419 H 0 0 0 0 0 0 -0.6639 -0.8554 -2.8972 H 0 0 0 0 0 0 -2.9712 -1.6590 -3.0918 H 0 0 0 0 0 0 1.2290 -0.0131 -1.7768 H 0 0 0 0 0 0 1.1344 0.5859 -3.4509 H 0 0 0 0 0 0 2.0826 1.4515 -2.2479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 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 20 30 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 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC03991062 > 30.8948 > 5.80869e-05 > 1 $$$$ ZINC03991078 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.6252 4.0970 5.1069 C 0 0 0 0 0 0 0.0150 2.8423 5.7338 C 0 0 0 0 0 0 -1.2906 3.1622 6.1924 O 0 0 0 0 0 0 -2.0345 2.1717 6.7943 C 0 0 0 0 0 0 -3.3260 2.5258 7.2321 C 0 0 0 0 0 0 -4.1603 1.5816 7.8592 C 0 0 0 0 0 0 -3.7069 0.2606 8.0534 C 0 0 0 0 0 0 -2.4159 -0.1054 7.6203 C 0 0 0 0 0 0 -1.5836 0.8431 6.9951 C 0 0 0 0 0 0 -4.5376 -0.6907 8.6859 N 0 0 0 0 0 0 -4.3301 -1.3055 9.8668 C 0 0 0 0 0 0 -5.3094 -2.1890 10.1071 N 0 0 0 0 0 0 -6.1816 -2.1257 9.0286 N 0 0 0 0 0 0 -5.6710 -1.2160 8.1964 C 0 0 0 0 0 0 -6.3590 -0.7571 6.6377 S 0 0 0 0 0 0 -7.8117 -1.8632 6.6164 C 0 0 0 0 0 0 -8.6872 -1.7504 5.3673 C 0 0 0 0 0 0 -9.6955 -2.4470 5.2729 O 0 0 0 0 0 0 -8.3061 -0.8830 4.4179 N 0 0 0 0 0 0 -8.9758 -0.6670 3.2625 N 0 0 0 0 0 0 -8.5541 0.1799 2.3852 C 0 0 0 0 0 0 -7.3822 1.0713 2.3644 C 0 0 0 0 0 0 -7.1551 1.8587 1.2853 C 0 0 0 0 0 0 -7.8869 1.9320 0.0088 C 0 0 0 0 0 0 -8.0440 0.7961 -0.8164 C 0 0 0 0 0 0 -8.7353 0.8940 -2.0396 C 0 0 0 0 0 0 -9.2659 2.1312 -2.4515 C 0 0 0 0 0 0 -9.0988 3.2707 -1.6415 C 0 0 0 0 0 0 -8.4070 3.1710 -0.4185 C 0 0 0 0 0 0 -6.4267 1.1265 3.5508 C 0 0 0 0 0 0 -3.2094 -1.0941 10.7845 C 0 0 0 0 0 0 -2.7388 0.2052 11.0805 C 0 0 0 0 0 0 -1.6500 0.3861 11.9561 C 0 0 0 0 0 0 -1.0273 -0.7304 12.5461 C 0 0 0 0 0 0 -1.4958 -2.0277 12.2629 C 0 0 0 0 0 0 -2.5837 -2.2077 11.3861 C 0 0 0 0 0 0 0.6861 4.9062 5.8348 H 0 0 0 0 0 0 1.6320 3.9001 4.7387 H 0 0 0 0 0 0 0.0230 4.4459 4.2679 H 0 0 0 0 0 0 0.6389 2.5065 6.5636 H 0 0 0 0 0 0 -0.0267 2.0444 4.9905 H 0 0 0 0 0 0 -3.6781 3.5362 7.0829 H 0 0 0 0 0 0 -5.1474 1.8756 8.1861 H 0 0 0 0 0 0 -2.0571 -1.1141 7.7678 H 0 0 0 0 0 0 -0.6021 0.5250 6.6788 H 0 0 0 0 0 0 -7.4771 -2.8974 6.7036 H 0 0 0 0 0 0 -8.4344 -1.6551 7.4871 H 0 0 0 0 0 0 -7.4650 -0.3369 4.5504 H 0 0 0 0 0 0 -9.1691 0.2717 1.4913 H 0 0 0 0 0 0 -6.2994 2.5180 1.3233 H 0 0 0 0 0 0 -7.6284 -0.1551 -0.5160 H 0 0 0 0 0 0 -8.8546 0.0202 -2.6640 H 0 0 0 0 0 0 -9.7958 2.2074 -3.3902 H 0 0 0 0 0 0 -9.5003 4.2223 -1.9585 H 0 0 0 0 0 0 -8.2826 4.0507 0.1966 H 0 0 0 0 0 0 -5.9361 0.1643 3.7024 H 0 0 0 0 0 0 -5.6359 1.8601 3.3893 H 0 0 0 0 0 0 -6.9485 1.4238 4.4614 H 0 0 0 0 0 0 -3.2141 1.0703 10.6422 H 0 0 0 0 0 0 -1.2952 1.3824 12.1781 H 0 0 0 0 0 0 -0.1941 -0.5919 13.2203 H 0 0 0 0 0 0 -1.0236 -2.8854 12.7201 H 0 0 0 0 0 0 -2.9437 -3.2049 11.1739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03991078 > 32.6419 > 0.00011446 > 1 $$$$ ZINC03991079 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.8380 10.3692 -3.0486 C 0 0 0 0 0 0 2.6504 10.6995 -2.1438 C 0 0 0 0 0 0 1.4795 10.1468 -2.7279 O 0 0 0 0 0 0 0.2900 10.2593 -2.0441 C 0 0 0 0 0 0 -0.8518 9.7166 -2.6661 C 0 0 0 0 0 0 -2.1123 9.7798 -2.0432 C 0 0 0 0 0 0 -2.2426 10.3858 -0.7770 C 0 0 0 0 0 0 -1.1050 10.9277 -0.1437 C 0 0 0 0 0 0 0.1527 10.8699 -0.7732 C 0 0 0 0 0 0 -3.5059 10.4613 -0.1486 N 0 0 0 0 0 0 -4.1719 11.5742 0.2170 C 0 0 0 0 0 0 -5.3112 11.2509 0.8460 N 0 0 0 0 0 0 -5.3692 9.8640 0.8835 N 0 0 0 0 0 0 -4.2581 9.4376 0.2832 C 0 0 0 0 0 0 -3.8330 7.7363 0.1121 S 0 0 0 0 0 0 -3.2713 7.4988 1.8216 C 0 0 0 0 0 0 -1.9198 8.1608 2.0689 C 0 0 0 0 0 0 -1.8261 9.1020 2.8531 O 0 0 0 0 0 0 -0.8901 7.6803 1.3580 N 0 0 0 0 0 0 0.3772 8.1506 1.4458 N 0 0 0 0 0 0 1.2442 7.6500 0.6409 C 0 0 0 0 0 0 2.6473 8.0350 0.6011 C 0 0 0 0 0 0 3.5050 7.4707 -0.2806 C 0 0 0 0 0 0 3.2306 6.4978 -1.3523 C 0 0 0 0 0 0 3.9795 5.3043 -1.4053 C 0 0 0 0 0 0 3.7460 4.3592 -2.4235 C 0 0 0 0 0 0 2.7662 4.6068 -3.4038 C 0 0 0 0 0 0 2.0239 5.8023 -3.3666 C 0 0 0 0 0 0 2.2578 6.7443 -2.3466 C 0 0 0 0 0 0 3.1036 9.0856 1.6034 C 0 0 0 0 0 0 -3.7554 12.9589 -0.0052 C 0 0 0 0 0 0 -3.2491 13.3779 -1.2561 C 0 0 0 0 0 0 -2.8401 14.7124 -1.4473 C 0 0 0 0 0 0 -2.9390 15.6376 -0.3903 C 0 0 0 0 0 0 -3.4494 15.2288 0.8568 C 0 0 0 0 0 0 -3.8571 13.8938 1.0474 C 0 0 0 0 0 0 4.7636 10.7762 -2.6418 H 0 0 0 0 0 0 3.9621 9.2905 -3.1488 H 0 0 0 0 0 0 3.6969 10.7851 -4.0463 H 0 0 0 0 0 0 2.5475 11.7808 -2.0411 H 0 0 0 0 0 0 2.8263 10.2793 -1.1539 H 0 0 0 0 0 0 -0.7568 9.2510 -3.6363 H 0 0 0 0 0 0 -2.9760 9.3623 -2.5410 H 0 0 0 0 0 0 -1.1902 11.3828 0.8338 H 0 0 0 0 0 0 0.9969 11.2937 -0.2515 H 0 0 0 0 0 0 -3.1915 6.4325 2.0309 H 0 0 0 0 0 0 -4.0129 7.9029 2.5126 H 0 0 0 0 0 0 -1.0532 6.9455 0.6853 H 0 0 0 0 0 0 0.9583 6.8786 -0.0741 H 0 0 0 0 0 0 4.5380 7.7849 -0.2336 H 0 0 0 0 0 0 4.7348 5.1066 -0.6581 H 0 0 0 0 0 0 4.3217 3.4454 -2.4538 H 0 0 0 0 0 0 2.5899 3.8839 -4.1876 H 0 0 0 0 0 0 1.2804 6.0015 -4.1249 H 0 0 0 0 0 0 1.6944 7.6654 -2.3390 H 0 0 0 0 0 0 2.5221 10.0021 1.4940 H 0 0 0 0 0 0 2.9733 8.7219 2.6237 H 0 0 0 0 0 0 4.1553 9.3397 1.4694 H 0 0 0 0 0 0 -3.1755 12.6771 -2.0747 H 0 0 0 0 0 0 -2.4528 15.0267 -2.4058 H 0 0 0 0 0 0 -2.6271 16.6619 -0.5368 H 0 0 0 0 0 0 -3.5301 15.9380 1.6680 H 0 0 0 0 0 0 -4.2498 13.5813 2.0051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03991079 > 22.6227 > 9.9027e-05 > 1 $$$$ ZINC03991089 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -15.8220 -2.1544 0.3911 C 0 0 0 0 0 0 -14.6351 -1.7842 1.2766 C 0 0 0 0 0 0 -14.6931 -1.5679 2.6118 C 0 0 0 0 0 0 -15.8565 -1.7070 3.5057 C 0 0 0 0 0 0 -16.0114 -0.7846 4.5627 C 0 0 0 0 0 0 -17.1143 -0.8691 5.4350 C 0 0 0 0 0 0 -18.0764 -1.8808 5.2574 C 0 0 0 0 0 0 -17.9318 -2.8067 4.2074 C 0 0 0 0 0 0 -16.8283 -2.7189 3.3364 C 0 0 0 0 0 0 -13.3366 -1.6424 0.6379 C 0 0 0 0 0 0 -13.1055 -1.8166 -0.6135 N 0 0 0 0 0 0 -11.8298 -1.6433 -1.0376 N 0 0 0 0 0 0 -11.4265 -1.7792 -2.3094 C 0 0 0 0 0 0 -12.1842 -2.0809 -3.2284 O 0 0 0 0 0 0 -9.9435 -1.5472 -2.5993 C 0 0 0 0 0 0 -8.9837 -0.8886 -1.1898 S 0 0 0 0 0 0 -7.3997 -0.7719 -1.9619 C 0 0 0 0 0 0 -7.1145 -1.1839 -3.1988 N 0 0 0 0 0 0 -5.7617 -0.9346 -3.3833 N 0 0 0 0 0 0 -5.3117 -0.3771 -2.2505 C 0 0 0 0 0 0 -6.3133 -0.2695 -1.3552 N 0 0 0 0 0 0 -6.2349 0.2217 -0.0334 C 0 0 0 0 0 0 -5.4797 -0.4748 0.9346 C 0 0 0 0 0 0 -5.3887 0.0230 2.2488 C 0 0 0 0 0 0 -6.0515 1.2156 2.5990 C 0 0 0 0 0 0 -6.8060 1.9121 1.6348 C 0 0 0 0 0 0 -6.8978 1.4173 0.3194 C 0 0 0 0 0 0 -3.9144 0.0199 -2.0652 C 0 0 0 0 0 0 -3.5718 1.2345 -1.4328 C 0 0 0 0 0 0 -2.2201 1.5873 -1.2553 C 0 0 0 0 0 0 -1.1872 0.7437 -1.7088 C 0 0 0 0 0 0 -1.5315 -0.4712 -2.3514 C 0 0 0 0 0 0 -2.8838 -0.8256 -2.5268 C 0 0 0 0 0 0 0.1046 1.1691 -1.4924 O 0 0 0 0 0 0 1.1665 0.3545 -1.9674 C 0 0 0 0 0 0 -15.9100 -3.2375 0.3049 H 0 0 0 0 0 0 -16.7542 -1.7576 0.7925 H 0 0 0 0 0 0 -15.7243 -1.7459 -0.6159 H 0 0 0 0 0 0 -13.7896 -1.2847 3.1347 H 0 0 0 0 0 0 -15.2843 0.0014 4.7058 H 0 0 0 0 0 0 -17.2234 -0.1555 6.2386 H 0 0 0 0 0 0 -18.9235 -1.9470 5.9250 H 0 0 0 0 0 0 -18.6663 -3.5868 4.0691 H 0 0 0 0 0 0 -16.7264 -3.4471 2.5461 H 0 0 0 0 0 0 -12.5298 -1.3696 1.3209 H 0 0 0 0 0 0 -11.1424 -1.3850 -0.3438 H 0 0 0 0 0 0 -9.8643 -0.8581 -3.4409 H 0 0 0 0 0 0 -9.5101 -2.4947 -2.9211 H 0 0 0 0 0 0 -4.9645 -1.3881 0.6725 H 0 0 0 0 0 0 -4.8077 -0.5093 2.9883 H 0 0 0 0 0 0 -5.9795 1.5970 3.6079 H 0 0 0 0 0 0 -7.3130 2.8276 1.9042 H 0 0 0 0 0 0 -7.4764 1.9584 -0.4159 H 0 0 0 0 0 0 -4.3417 1.9062 -1.0841 H 0 0 0 0 0 0 -1.9689 2.5185 -0.7687 H 0 0 0 0 0 0 -0.7779 -1.1494 -2.7209 H 0 0 0 0 0 0 -3.1341 -1.7535 -3.0217 H 0 0 0 0 0 0 1.1196 0.2294 -3.0501 H 0 0 0 0 0 0 2.1182 0.8308 -1.7321 H 0 0 0 0 0 0 1.1616 -0.6258 -1.4890 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 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 28 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991089 > 32.9121 > 0.000100848 > 1 $$$$ ZINC03991103 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.5356 -4.4950 -0.4764 C 0 0 0 0 0 0 4.9691 -4.1353 -0.8350 C 0 0 0 0 0 0 5.7566 -5.0796 -1.5293 C 0 0 0 0 0 0 7.0901 -4.7858 -1.8708 C 0 0 0 0 0 0 7.6496 -3.5446 -1.5175 C 0 0 0 0 0 0 6.8717 -2.5969 -0.8266 C 0 0 0 0 0 0 5.5311 -2.8787 -0.4862 C 0 0 0 0 0 0 4.7404 -1.8372 0.2456 C 0 0 0 0 0 0 3.8753 -1.2156 -0.3801 O 0 0 0 0 0 0 5.0789 -1.7253 1.5885 N 0 0 0 0 0 0 4.5618 -0.7998 2.3359 C 0 0 0 0 0 0 3.6567 0.1962 1.9853 N 0 0 0 0 0 0 3.3414 0.2664 1.0246 H 0 0 0 0 0 0 3.2494 1.0685 2.8962 N 0 0 0 0 0 0 3.8024 0.8369 4.0312 C 0 0 0 0 0 0 4.9056 -0.5502 4.0880 S 0 0 0 0 0 0 3.6089 1.6786 5.2670 C 0 0 0 0 0 0 4.6260 2.8252 5.3417 C 0 0 0 0 0 0 5.1770 3.0821 6.4101 O 0 0 0 0 0 0 4.8500 3.5131 4.2113 N 0 0 0 0 0 0 5.8321 4.4279 4.0204 N 0 0 0 0 0 0 6.1215 4.7353 2.8027 C 0 0 0 0 0 0 5.4160 4.1698 1.6425 C 0 0 0 0 0 0 4.1367 4.4731 1.2647 C 0 0 0 0 0 0 3.7856 3.6612 0.1921 N 0 0 0 0 0 0 4.8605 2.8413 -0.1402 C 0 0 0 0 0 0 5.9102 3.1417 0.7791 C 0 0 0 0 0 0 7.1094 2.3983 0.6691 C 0 0 0 0 0 0 7.2622 1.4063 -0.3208 C 0 0 0 0 0 0 6.2161 1.1347 -1.2224 C 0 0 0 0 0 0 5.0089 1.8509 -1.1287 C 0 0 0 0 0 0 2.4843 3.6519 -0.4498 C 0 0 0 0 0 0 1.6086 2.5309 0.1198 C 0 0 0 0 0 0 0.3587 2.5189 -0.5489 O 0 0 0 0 0 0 -0.5393 1.5287 -0.2131 C 0 0 0 0 0 0 -0.3372 0.5835 0.8255 C 0 0 0 0 0 0 -1.3114 -0.3976 1.0958 C 0 0 0 0 0 0 -2.4960 -0.4463 0.3376 C 0 0 0 0 0 0 -2.7063 0.4898 -0.6918 C 0 0 0 0 0 0 -1.7319 1.4701 -0.9617 C 0 0 0 0 0 0 2.8364 -3.8296 -0.9835 H 0 0 0 0 0 0 3.2956 -5.5176 -0.7684 H 0 0 0 0 0 0 3.3780 -4.4111 0.5994 H 0 0 0 0 0 0 5.3426 -6.0394 -1.8027 H 0 0 0 0 0 0 7.6853 -5.5158 -2.3998 H 0 0 0 0 0 0 8.6751 -3.3206 -1.7727 H 0 0 0 0 0 0 7.3072 -1.6478 -0.5490 H 0 0 0 0 0 0 3.7060 1.0594 6.1591 H 0 0 0 0 0 0 2.6039 2.0997 5.2861 H 0 0 0 0 0 0 4.3790 3.2227 3.3645 H 0 0 0 0 0 0 6.9381 5.4335 2.6154 H 0 0 0 0 0 0 3.4417 5.1845 1.6912 H 0 0 0 0 0 0 7.9177 2.5909 1.3593 H 0 0 0 0 0 0 8.1873 0.8497 -0.3875 H 0 0 0 0 0 0 6.3363 0.3704 -1.9790 H 0 0 0 0 0 0 4.2031 1.6363 -1.8146 H 0 0 0 0 0 0 2.0044 4.6207 -0.3065 H 0 0 0 0 0 0 2.6203 3.5223 -1.5242 H 0 0 0 0 0 0 2.1083 1.5714 -0.0202 H 0 0 0 0 0 0 1.4610 2.6890 1.1895 H 0 0 0 0 0 0 0.5534 0.5883 1.4351 H 0 0 0 0 0 0 -1.1495 -1.1136 1.8885 H 0 0 0 0 0 0 -3.2429 -1.1990 0.5460 H 0 0 0 0 0 0 -3.6146 0.4573 -1.2758 H 0 0 0 0 0 0 -1.8985 2.1856 -1.7537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 12 14 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 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 33 1 0 0 0 32 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 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03991103 > 31.0271 > 6.3343e-05 > 1 $$$$ ZINC03991105 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -4.2439 2.4111 2.1356 C 0 0 0 0 0 0 -5.4347 2.2411 1.2055 C 0 0 0 0 0 0 -6.7125 2.0530 1.7766 C 0 0 0 0 0 0 -7.8476 1.8993 0.9595 C 0 0 0 0 0 0 -7.7146 1.9308 -0.4397 C 0 0 0 0 0 0 -6.4453 2.1156 -1.0186 C 0 0 0 0 0 0 -5.2983 2.2729 -0.2101 C 0 0 0 0 0 0 -3.9741 2.4807 -0.8873 C 0 0 0 0 0 0 -3.8350 3.4901 -1.5804 O 0 0 0 0 0 0 -3.0851 1.4282 -0.7124 N 0 0 0 0 0 0 -1.9375 1.4384 -1.3102 C 0 0 0 0 0 0 -1.0624 0.3771 -1.1730 N 0 0 0 0 0 0 -1.3190 -0.4307 -0.6206 H 0 0 0 0 0 0 0.0841 0.3772 -1.8399 N 0 0 0 0 0 0 0.2266 1.4489 -2.5294 C 0 0 0 0 0 0 -1.0990 2.6196 -2.4097 S 0 0 0 0 0 0 1.4005 1.7683 -3.4168 C 0 0 0 0 0 0 2.6861 1.9983 -2.6188 C 0 0 0 0 0 0 3.6687 1.2933 -2.8428 O 0 0 0 0 0 0 2.6887 2.9940 -1.7165 N 0 0 0 0 0 0 3.7478 3.2970 -0.9297 N 0 0 0 0 0 0 3.6204 4.1649 0.0136 C 0 0 0 0 0 0 2.3654 4.8002 0.4548 C 0 0 0 0 0 0 1.1191 4.2322 0.5334 C 0 0 0 0 0 0 0.2281 5.1714 1.0430 N 0 0 0 0 0 0 0.9149 6.3459 1.3396 C 0 0 0 0 0 0 2.2768 6.1330 0.9705 C 0 0 0 0 0 0 3.1851 7.1999 1.1770 C 0 0 0 0 0 0 2.7583 8.4243 1.7297 C 0 0 0 0 0 0 1.4110 8.6082 2.0922 C 0 0 0 0 0 0 0.4868 7.5656 1.8980 C 0 0 0 0 0 0 -1.1869 4.9411 1.2771 C 0 0 0 0 0 0 -2.0772 5.7575 0.3298 C 0 0 0 0 0 0 -3.4217 5.5914 0.7507 O 0 0 0 0 0 0 -4.4205 6.1585 -0.0095 C 0 0 0 0 0 0 -4.1944 7.0516 -1.0866 C 0 0 0 0 0 0 -5.2795 7.5727 -1.8188 C 0 0 0 0 0 0 -6.5979 7.2083 -1.4867 C 0 0 0 0 0 0 -6.8303 6.3230 -0.4179 C 0 0 0 0 0 0 -5.7457 5.8073 0.3163 C 0 0 0 0 0 0 -3.7024 3.3262 1.9034 H 0 0 0 0 0 0 -4.5569 2.4706 3.1780 H 0 0 0 0 0 0 -3.5606 1.5674 2.0398 H 0 0 0 0 0 0 -6.8310 2.0265 2.8501 H 0 0 0 0 0 0 -8.8204 1.7568 1.4070 H 0 0 0 0 0 0 -8.5843 1.8141 -1.0696 H 0 0 0 0 0 0 -6.3513 2.1434 -2.0948 H 0 0 0 0 0 0 1.1984 2.6520 -4.0215 H 0 0 0 0 0 0 1.5619 0.9466 -4.1152 H 0 0 0 0 0 0 1.8743 3.5716 -1.5756 H 0 0 0 0 0 0 4.5272 4.4656 0.5397 H 0 0 0 0 0 0 0.7971 3.2275 0.2929 H 0 0 0 0 0 0 4.2231 7.0751 0.9066 H 0 0 0 0 0 0 3.4687 9.2261 1.8797 H 0 0 0 0 0 0 1.0886 9.5475 2.5209 H 0 0 0 0 0 0 -0.5455 7.7020 2.1829 H 0 0 0 0 0 0 -1.4038 3.8776 1.1709 H 0 0 0 0 0 0 -1.4060 5.2047 2.3128 H 0 0 0 0 0 0 -1.8106 6.8138 0.3678 H 0 0 0 0 0 0 -1.9461 5.4102 -0.6963 H 0 0 0 0 0 0 -3.1984 7.3511 -1.3727 H 0 0 0 0 0 0 -5.0992 8.2513 -2.6396 H 0 0 0 0 0 0 -7.4293 7.6043 -2.0518 H 0 0 0 0 0 0 -7.8385 6.0321 -0.1614 H 0 0 0 0 0 0 -5.9309 5.1184 1.1276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 12 14 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 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 33 1 0 0 0 32 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 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03991105 > 29.8752 > 8.60103e-05 > 1 $$$$ ZINC03991107 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.6385 -4.2706 -11.0610 C 0 0 0 0 0 0 4.4856 -4.5654 -12.2892 C 0 0 0 0 0 0 5.1101 -5.8267 -12.4029 C 0 0 0 0 0 0 5.9029 -6.1330 -13.5250 C 0 0 0 0 0 0 6.0792 -5.1789 -14.5434 C 0 0 0 0 0 0 5.4601 -3.9190 -14.4386 C 0 0 0 0 0 0 4.6597 -3.6040 -13.3196 C 0 0 0 0 0 0 4.0244 -2.2488 -13.2444 C 0 0 0 0 0 0 2.8579 -2.1354 -13.6259 O 0 0 0 0 0 0 4.8707 -1.2819 -12.7200 N 0 0 0 0 0 0 4.4301 -0.0878 -12.4867 C 0 0 0 0 0 0 5.2723 0.8833 -11.9747 N 0 0 0 0 0 0 6.2445 0.6669 -11.8008 H 0 0 0 0 0 0 4.8061 2.1021 -11.7323 N 0 0 0 0 0 0 3.5617 2.1898 -12.0330 C 0 0 0 0 0 0 2.8120 0.7174 -12.6751 S 0 0 0 0 0 0 2.7277 3.4293 -11.8710 C 0 0 0 0 0 0 2.0046 3.4425 -10.5236 C 0 0 0 0 0 0 0.7749 3.4422 -10.4963 O 0 0 0 0 0 0 2.7671 3.4744 -9.4176 N 0 0 0 0 0 0 2.2684 3.4816 -8.1604 N 0 0 0 0 0 0 3.1072 3.4618 -7.1893 C 0 0 0 0 0 0 2.6693 3.4654 -5.7899 C 0 0 0 0 0 0 3.5172 3.4378 -4.7166 C 0 0 0 0 0 0 2.7662 3.4483 -3.5468 N 0 0 0 0 0 0 1.4123 3.4859 -3.8668 C 0 0 0 0 0 0 1.3210 3.4951 -5.2922 C 0 0 0 0 0 0 0.0216 3.5281 -5.8569 C 0 0 0 0 0 0 -1.1305 3.5508 -5.0448 C 0 0 0 0 0 0 -1.0117 3.5413 -3.6428 C 0 0 0 0 0 0 0.2642 3.5086 -3.0516 C 0 0 0 0 0 0 3.3189 3.4206 -2.2048 C 0 0 0 0 0 0 3.2591 2.0141 -1.5976 C 0 0 0 0 0 0 3.8391 2.0622 -0.3027 O 0 0 0 0 0 0 3.8871 0.8987 0.4337 C 0 0 0 0 0 0 3.3891 -0.3518 -0.0123 C 0 0 0 0 0 0 3.4818 -1.4908 0.8118 C 0 0 0 0 0 0 4.0706 -1.3962 2.0866 C 0 0 0 0 0 0 4.5672 -0.1591 2.5371 C 0 0 0 0 0 0 4.4740 0.9789 1.7126 C 0 0 0 0 0 0 2.6082 -4.0603 -11.3496 H 0 0 0 0 0 0 3.6264 -5.1148 -10.3713 H 0 0 0 0 0 0 4.0316 -3.4065 -10.5244 H 0 0 0 0 0 0 4.9847 -6.5691 -11.6281 H 0 0 0 0 0 0 6.3765 -7.1007 -13.6034 H 0 0 0 0 0 0 6.6886 -5.4122 -15.4043 H 0 0 0 0 0 0 5.6000 -3.1880 -15.2220 H 0 0 0 0 0 0 1.9904 3.4890 -12.6722 H 0 0 0 0 0 0 3.3486 4.3213 -11.9530 H 0 0 0 0 0 0 3.7729 3.4578 -9.5003 H 0 0 0 0 0 0 4.1804 3.4403 -7.3857 H 0 0 0 0 0 0 4.5973 3.4098 -4.6878 H 0 0 0 0 0 0 -0.0872 3.5355 -6.9326 H 0 0 0 0 0 0 -2.1095 3.5759 -5.5038 H 0 0 0 0 0 0 -1.8986 3.5595 -3.0244 H 0 0 0 0 0 0 0.3607 3.5017 -1.9768 H 0 0 0 0 0 0 2.7657 4.1255 -1.5829 H 0 0 0 0 0 0 4.3502 3.7734 -2.2362 H 0 0 0 0 0 0 2.2223 1.6793 -1.5356 H 0 0 0 0 0 0 3.8077 1.3145 -2.2306 H 0 0 0 0 0 0 2.9300 -0.4656 -0.9822 H 0 0 0 0 0 0 3.0989 -2.4394 0.4644 H 0 0 0 0 0 0 4.1405 -2.2705 2.7179 H 0 0 0 0 0 0 5.0194 -0.0809 3.5150 H 0 0 0 0 0 0 4.8561 1.9263 2.0635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 12 14 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 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 33 1 0 0 0 32 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 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03991107 > 31.2838 > 6.58635e-05 > 1 $$$$ ZINC03991110 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.8657 4.5643 3.4238 C 0 0 0 0 0 0 -2.8914 4.7585 2.2614 C 0 0 0 0 0 0 -1.5684 4.7142 2.7761 O 0 0 0 0 0 0 -0.5242 4.7055 1.8793 C 0 0 0 0 0 0 0.7559 4.4215 2.3955 C 0 0 0 0 0 0 1.8755 4.3458 1.5456 C 0 0 0 0 0 0 1.7230 4.5664 0.1617 C 0 0 0 0 0 0 0.4523 4.8761 -0.3623 C 0 0 0 0 0 0 -0.6655 4.9464 0.4901 C 0 0 0 0 0 0 2.8381 4.4763 -0.6969 N 0 0 0 0 0 0 3.4300 5.4737 -1.3813 C 0 0 0 0 0 0 4.4246 4.9903 -2.1404 N 0 0 0 0 0 0 4.4526 3.6158 -1.9386 N 0 0 0 0 0 0 3.4684 3.3562 -1.0774 C 0 0 0 0 0 0 3.0363 1.7368 -0.5325 S 0 0 0 0 0 0 2.2734 1.1985 -2.0901 C 0 0 0 0 0 0 0.9432 1.9030 -2.3375 C 0 0 0 0 0 0 0.8591 2.7825 -3.1921 O 0 0 0 0 0 0 -0.0709 1.5416 -1.5390 N 0 0 0 0 0 0 -1.3116 2.0884 -1.5793 N 0 0 0 0 0 0 -2.1670 1.8319 -0.6471 C 0 0 0 0 0 0 -1.9251 1.0946 0.6160 C 0 0 0 0 0 0 -0.7336 1.2866 1.3556 C 0 0 0 0 0 0 -0.5167 0.6054 2.5656 C 0 0 0 0 0 0 -1.4972 -0.2727 3.0554 C 0 0 0 0 0 0 -2.6949 -0.4596 2.3410 C 0 0 0 0 0 0 -2.9272 0.2246 1.1197 C 0 0 0 0 0 0 -4.0898 0.0825 0.3863 O 0 0 0 0 0 0 -5.1043 -0.7874 0.8669 C 0 0 0 0 0 0 -6.2678 -0.7571 -0.1253 C 0 0 0 0 0 0 3.0710 6.8916 -1.3496 C 0 0 0 0 0 0 2.8010 7.5523 -0.1301 C 0 0 0 0 0 0 2.4438 8.9151 -0.1229 C 0 0 0 0 0 0 2.3581 9.6274 -1.3346 C 0 0 0 0 0 0 2.6321 8.9771 -2.5532 C 0 0 0 0 0 0 2.9883 7.6141 -2.5594 C 0 0 0 0 0 0 -3.7405 5.3467 4.1725 H 0 0 0 0 0 0 -4.8985 4.5927 3.0767 H 0 0 0 0 0 0 -3.7014 3.6032 3.9117 H 0 0 0 0 0 0 -3.0777 5.7186 1.7780 H 0 0 0 0 0 0 -3.0448 3.9683 1.5246 H 0 0 0 0 0 0 0.8731 4.2422 3.4542 H 0 0 0 0 0 0 2.8465 4.1115 1.9577 H 0 0 0 0 0 0 0.3254 5.0387 -1.4244 H 0 0 0 0 0 0 -1.6230 5.1727 0.0469 H 0 0 0 0 0 0 2.1131 0.1211 -2.0612 H 0 0 0 0 0 0 2.9531 1.3957 -2.9205 H 0 0 0 0 0 0 0.0812 0.8513 -0.8180 H 0 0 0 0 0 0 -3.1842 2.1937 -0.8014 H 0 0 0 0 0 0 0.0179 1.9828 1.0133 H 0 0 0 0 0 0 0.3964 0.7666 3.1211 H 0 0 0 0 0 0 -1.3360 -0.7965 3.9869 H 0 0 0 0 0 0 -3.4244 -1.1357 2.7591 H 0 0 0 0 0 0 -5.4522 -0.4634 1.8490 H 0 0 0 0 0 0 -4.7242 -1.8064 0.9544 H 0 0 0 0 0 0 -7.0760 -1.4125 0.1993 H 0 0 0 0 0 0 -6.6717 0.2508 -0.2229 H 0 0 0 0 0 0 -5.9460 -1.0857 -1.1138 H 0 0 0 0 0 0 2.8712 7.0176 0.8054 H 0 0 0 0 0 0 2.2377 9.4146 0.8128 H 0 0 0 0 0 0 2.0854 10.6730 -1.3298 H 0 0 0 0 0 0 2.5703 9.5220 -3.4842 H 0 0 0 0 0 0 3.1983 7.1158 -3.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 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 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 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03991110 > 28.884 > 0.000104013 > 1 $$$$ ZINC03991122 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.0588 8.3533 -0.3528 C 0 0 0 0 0 0 0.3541 6.9780 -0.8798 C 0 0 0 0 0 0 0.0927 6.0154 0.1314 O 0 0 0 0 0 0 0.3929 4.6964 -0.1267 C 0 0 0 0 0 0 0.1249 3.7718 0.9022 C 0 0 0 0 0 0 0.3990 2.4018 0.7318 C 0 0 0 0 0 0 0.9469 1.9394 -0.4823 C 0 0 0 0 0 0 1.2198 2.8552 -1.5192 C 0 0 0 0 0 0 0.9455 4.2253 -1.3439 C 0 0 0 0 0 0 1.2325 0.5673 -0.6567 N 0 0 0 0 0 0 2.4419 -0.0037 -0.8204 C 0 0 0 0 0 0 2.3084 -1.3231 -1.0159 N 0 0 0 0 0 0 0.9490 -1.6009 -0.9676 N 0 0 0 0 0 0 0.3417 -0.4312 -0.7573 C 0 0 0 0 0 0 -1.4038 -0.1933 -0.6453 S 0 0 0 0 0 0 -1.9515 -1.9178 -0.9068 C 0 0 0 0 0 0 -3.4678 -2.1145 -0.8909 C 0 0 0 0 0 0 -3.9351 -3.2484 -0.9718 O 0 0 0 0 0 0 -4.2241 -1.0131 -0.7880 N 0 0 0 0 0 0 -5.5799 -0.9986 -0.7665 N 0 0 0 0 0 0 -6.1830 0.1287 -0.6185 C 0 0 0 0 0 0 -5.5581 1.4268 -0.4099 C 0 0 0 0 0 0 -6.2268 2.5984 -0.4841 C 0 0 0 0 0 0 -7.5780 2.9587 -0.8063 C 0 0 0 0 0 0 -8.2615 4.1330 -0.6477 C 0 0 0 0 0 0 -9.5798 3.9105 -1.1338 C 0 0 0 0 0 0 -9.6096 2.6116 -1.5520 C 0 0 0 0 0 0 -8.4006 2.0202 -1.3557 O 0 0 0 0 0 0 3.7416 0.6699 -0.8148 C 0 0 0 0 0 0 4.0502 1.6605 0.1448 C 0 0 0 0 0 0 5.3021 2.3063 0.1244 C 0 0 0 0 0 0 6.2564 1.9627 -0.8522 C 0 0 0 0 0 0 5.9597 0.9706 -1.8063 C 0 0 0 0 0 0 4.7070 0.3263 -1.7861 C 0 0 0 0 0 0 0.5026 8.6112 0.5454 H 0 0 0 0 0 0 0.1239 9.1283 -1.0971 H 0 0 0 0 0 0 -1.1195 8.3722 -0.1017 H 0 0 0 0 0 0 1.4154 6.9861 -1.1332 H 0 0 0 0 0 0 -0.2128 6.7461 -1.7827 H 0 0 0 0 0 0 -0.2962 4.1219 1.8335 H 0 0 0 0 0 0 0.1858 1.7108 1.5349 H 0 0 0 0 0 0 1.6437 2.5117 -2.4521 H 0 0 0 0 0 0 1.1694 4.8948 -2.1600 H 0 0 0 0 0 0 -1.5741 -2.2750 -1.8654 H 0 0 0 0 0 0 -1.5170 -2.5543 -0.1352 H 0 0 0 0 0 0 -3.7680 -0.1141 -0.7244 H 0 0 0 0 0 0 -7.2710 0.1351 -0.6166 H 0 0 0 0 0 0 -4.5089 1.4681 -0.1622 H 0 0 0 0 0 0 -5.6182 3.4671 -0.2774 H 0 0 0 0 0 0 -7.8599 5.0448 -0.2305 H 0 0 0 0 0 0 -10.4020 4.6104 -1.1714 H 0 0 0 0 0 0 -10.3685 1.9789 -1.9900 H 0 0 0 0 0 0 3.3307 1.9261 0.9051 H 0 0 0 0 0 0 5.5317 3.0629 0.8611 H 0 0 0 0 0 0 7.2181 2.4556 -0.8661 H 0 0 0 0 0 0 6.6933 0.7006 -2.5524 H 0 0 0 0 0 0 4.4838 -0.4379 -2.5176 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 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 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC03991122 > 13.263 > 8.45977e-05 > 1 $$$$ ZINC03991126 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1114 6.8005 3.6331 C 0 0 0 0 0 0 0.5239 5.9833 2.4077 C 0 0 0 0 0 0 0.2177 4.6190 2.6572 O 0 0 0 0 0 0 0.5146 3.6923 1.6825 C 0 0 0 0 0 0 0.2110 2.3473 1.9725 C 0 0 0 0 0 0 0.4776 1.3290 1.0381 C 0 0 0 0 0 0 1.0536 1.6504 -0.2081 C 0 0 0 0 0 0 1.3630 2.9927 -0.5092 C 0 0 0 0 0 0 1.0962 4.0083 0.4292 C 0 0 0 0 0 0 1.3291 0.6326 -1.1477 N 0 0 0 0 0 0 2.5362 0.2349 -1.5954 C 0 0 0 0 0 0 2.3932 -0.7173 -2.5281 N 0 0 0 0 0 0 1.0299 -0.9362 -2.6733 N 0 0 0 0 0 0 0.4304 -0.0953 -1.8281 C 0 0 0 0 0 0 -1.3148 0.0768 -1.6257 S 0 0 0 0 0 0 -1.8761 -1.1486 -2.8609 C 0 0 0 0 0 0 -3.3949 -1.2766 -2.9865 C 0 0 0 0 0 0 -3.8729 -2.0961 -3.7674 O 0 0 0 0 0 0 -4.1403 -0.4673 -2.2203 N 0 0 0 0 0 0 -5.4945 -0.4483 -2.2033 N 0 0 0 0 0 0 -6.0457 0.3896 -1.4037 C 0 0 0 0 0 0 -7.4779 0.5217 -1.2792 C 0 0 0 0 0 0 -8.0948 1.3784 -0.4354 C 0 0 0 0 0 0 -7.6473 2.3429 0.5298 C 0 0 0 0 0 0 -8.3468 3.2073 1.3268 C 0 0 0 0 0 0 -7.3898 3.9332 2.0887 C 0 0 0 0 0 0 -6.1691 3.4610 1.7022 C 0 0 0 0 0 0 -6.3107 2.4949 0.7550 O 0 0 0 0 0 0 3.8425 0.7449 -1.1760 C 0 0 0 0 0 0 4.1354 0.9797 0.1866 C 0 0 0 0 0 0 5.3945 1.4837 0.5679 C 0 0 0 0 0 0 6.3716 1.7517 -0.4098 C 0 0 0 0 0 0 6.0906 1.5124 -1.7686 C 0 0 0 0 0 0 4.8307 1.0097 -2.1491 C 0 0 0 0 0 0 -0.9565 6.6999 3.8277 H 0 0 0 0 0 0 0.6468 6.4669 4.5223 H 0 0 0 0 0 0 0.3281 7.8589 3.4883 H 0 0 0 0 0 0 1.5928 6.1074 2.2272 H 0 0 0 0 0 0 -0.0165 6.3410 1.5299 H 0 0 0 0 0 0 -0.2319 2.0970 2.9255 H 0 0 0 0 0 0 0.2367 0.3042 1.2822 H 0 0 0 0 0 0 1.8089 3.2492 -1.4597 H 0 0 0 0 0 0 1.3480 5.0231 0.1621 H 0 0 0 0 0 0 -1.4762 -0.8830 -3.8400 H 0 0 0 0 0 0 -1.4715 -2.1286 -2.6059 H 0 0 0 0 0 0 -3.6659 0.1776 -1.6037 H 0 0 0 0 0 0 -5.4442 1.0466 -0.7802 H 0 0 0 0 0 0 -8.0835 -0.1124 -1.9106 H 0 0 0 0 0 0 -9.1733 1.3350 -0.4871 H 0 0 0 0 0 0 -9.4223 3.3049 1.3575 H 0 0 0 0 0 0 -7.5715 4.7024 2.8252 H 0 0 0 0 0 0 -5.1510 3.6890 1.9842 H 0 0 0 0 0 0 3.3982 0.7687 0.9470 H 0 0 0 0 0 0 5.6121 1.6608 1.6115 H 0 0 0 0 0 0 7.3388 2.1352 -0.1174 H 0 0 0 0 0 0 6.8416 1.7108 -2.5197 H 0 0 0 0 0 0 4.6195 0.8230 -3.1929 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 14 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 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 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 M END > ZINC03991126 > 13.6215 > 0.000106591 > 1 $$$$ ZINC03991131 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -4.1429 1.3109 -3.9686 C 0 0 0 0 0 0 -2.8945 0.9281 -3.2013 C 0 0 0 0 0 0 -2.2173 1.8983 -2.4357 C 0 0 0 0 0 0 -1.0677 1.5457 -1.7042 C 0 0 0 0 0 0 -0.5798 0.2221 -1.7459 C 0 0 0 0 0 0 -1.2543 -0.7476 -2.5187 C 0 0 0 0 0 0 -2.4107 -0.3958 -3.2408 C 0 0 0 0 0 0 0.5881 -0.1229 -1.0284 N 0 0 0 0 0 0 1.8178 0.4129 -1.1617 C 0 0 0 0 0 0 2.6595 -0.1220 -0.2653 N 0 0 0 0 0 0 1.9284 -1.0439 0.4714 N 0 0 0 0 0 0 0.6898 -1.0018 -0.0196 C 0 0 0 0 0 0 -0.6403 -1.9718 0.6072 S 0 0 0 0 0 0 -0.8765 -1.0261 2.1404 C 0 0 0 0 0 0 -1.5625 0.3147 1.8938 C 0 0 0 0 0 0 -1.0558 1.3557 2.3049 O 0 0 0 0 0 0 -2.7115 0.2698 1.2066 N 0 0 0 0 0 0 -3.4735 1.3508 0.9104 N 0 0 0 0 0 0 -4.5037 1.1906 0.1565 C 0 0 0 0 0 0 -4.9469 -0.0467 -0.4678 C 0 0 0 0 0 0 -6.1242 -0.1643 -1.1211 C 0 0 0 0 0 0 -7.2192 0.8155 -1.2709 C 0 0 0 0 0 0 -7.7112 1.5325 -0.1569 C 0 0 0 0 0 0 -8.7508 2.4674 -0.3070 C 0 0 0 0 0 0 -9.3126 2.6887 -1.5759 C 0 0 0 0 0 0 -8.8390 1.9715 -2.6903 C 0 0 0 0 0 0 -7.7912 1.0261 -2.5497 C 0 0 0 0 0 0 -7.2831 0.2919 -3.6026 O 0 0 0 0 0 0 -7.8390 0.4863 -4.8945 C 0 0 0 0 0 0 2.2320 1.4383 -2.1200 C 0 0 0 0 0 0 3.0346 2.5147 -1.6842 C 0 0 0 0 0 0 3.4349 3.5176 -2.5890 C 0 0 0 0 0 0 3.0362 3.4487 -3.9377 C 0 0 0 0 0 0 2.2406 2.3750 -4.3818 C 0 0 0 0 0 0 1.8419 1.3718 -3.4765 C 0 0 0 0 0 0 -3.8910 1.9686 -4.8005 H 0 0 0 0 0 0 -4.6491 0.4317 -4.3677 H 0 0 0 0 0 0 -4.8451 1.8321 -3.3171 H 0 0 0 0 0 0 -2.5821 2.9147 -2.3958 H 0 0 0 0 0 0 -0.5640 2.2952 -1.1094 H 0 0 0 0 0 0 -0.8886 -1.7637 -2.5594 H 0 0 0 0 0 0 -2.9237 -1.1468 -3.8243 H 0 0 0 0 0 0 -1.4860 -1.6093 2.8299 H 0 0 0 0 0 0 0.0862 -0.8649 2.6278 H 0 0 0 0 0 0 -3.0430 -0.6121 0.8441 H 0 0 0 0 0 0 -5.1170 2.0593 -0.0815 H 0 0 0 0 0 0 -4.2985 -0.9086 -0.4495 H 0 0 0 0 0 0 -6.3263 -1.1182 -1.5879 H 0 0 0 0 0 0 -7.3012 1.3568 0.8268 H 0 0 0 0 0 0 -9.1203 3.0094 0.5519 H 0 0 0 0 0 0 -10.1127 3.4051 -1.6947 H 0 0 0 0 0 0 -9.3009 2.1665 -3.6456 H 0 0 0 0 0 0 -8.8997 0.2329 -4.9152 H 0 0 0 0 0 0 -7.7035 1.5133 -5.2361 H 0 0 0 0 0 0 -7.3311 -0.1658 -5.6050 H 0 0 0 0 0 0 3.3429 2.5682 -0.6492 H 0 0 0 0 0 0 4.0489 4.3382 -2.2467 H 0 0 0 0 0 0 3.3439 4.2176 -4.6319 H 0 0 0 0 0 0 1.9376 2.3192 -5.4173 H 0 0 0 0 0 0 1.2363 0.5493 -3.8279 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991131 > 23.1187 > 0.000104864 > 1 $$$$ ZINC03991135 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.6956 2.5692 7.1034 C 0 0 0 0 0 0 -1.8727 2.1524 5.9019 C 0 0 0 0 0 0 -1.7229 0.7865 5.5858 C 0 0 0 0 0 0 -0.9545 0.3990 4.4715 C 0 0 0 0 0 0 -0.3321 1.3777 3.6672 C 0 0 0 0 0 0 -0.4799 2.7444 3.9848 C 0 0 0 0 0 0 -1.2477 3.1297 5.1003 C 0 0 0 0 0 0 0.4476 0.9907 2.5550 N 0 0 0 0 0 0 1.7749 1.1527 2.3876 C 0 0 0 0 0 0 2.1461 0.7092 1.1780 N 0 0 0 0 0 0 0.9993 0.2394 0.5526 N 0 0 0 0 0 0 0.0019 0.4368 1.4171 C 0 0 0 0 0 0 -1.6956 0.0541 1.1187 S 0 0 0 0 0 0 -1.5305 -0.7509 -0.5140 C 0 0 0 0 0 0 -2.8464 -1.2524 -1.1091 C 0 0 0 0 0 0 -2.8281 -1.9863 -2.0944 O 0 0 0 0 0 0 -3.9767 -0.8500 -0.5105 N 0 0 0 0 0 0 -5.2253 -1.2008 -0.9008 N 0 0 0 0 0 0 -6.1948 -0.7515 -0.1919 C 0 0 0 0 0 0 -7.5815 -1.0287 -0.4809 C 0 0 0 0 0 0 -8.5959 -0.6617 0.3334 C 0 0 0 0 0 0 -8.5396 -0.0276 1.6661 C 0 0 0 0 0 0 -7.7045 -0.5499 2.6795 C 0 0 0 0 0 0 -7.6502 0.0553 3.9478 C 0 0 0 0 0 0 -8.4390 1.1875 4.2146 C 0 0 0 0 0 0 -9.2844 1.7080 3.2168 C 0 0 0 0 0 0 -9.3467 1.1048 1.9347 C 0 0 0 0 0 0 -10.1542 1.5657 0.9147 O 0 0 0 0 0 0 -10.9768 2.6966 1.1594 C 0 0 0 0 0 0 2.7198 1.7367 3.3414 C 0 0 0 0 0 0 2.6648 1.4196 4.7176 C 0 0 0 0 0 0 3.5764 2.0021 5.6200 C 0 0 0 0 0 0 4.5530 2.9021 5.1525 C 0 0 0 0 0 0 4.6198 3.2169 3.7818 C 0 0 0 0 0 0 3.7069 2.6349 2.8804 C 0 0 0 0 0 0 -2.0602 2.6475 7.9860 H 0 0 0 0 0 0 -3.1692 3.5368 6.9344 H 0 0 0 0 0 0 -3.4822 1.8428 7.3098 H 0 0 0 0 0 0 -2.1950 0.0302 6.1966 H 0 0 0 0 0 0 -0.8449 -0.6503 4.2370 H 0 0 0 0 0 0 -0.0023 3.5009 3.3783 H 0 0 0 0 0 0 -1.3525 4.1788 5.3378 H 0 0 0 0 0 0 -1.0840 -0.0505 -1.2205 H 0 0 0 0 0 0 -0.8483 -1.5977 -0.4294 H 0 0 0 0 0 0 -3.9005 -0.2544 0.3023 H 0 0 0 0 0 0 -6.0209 -0.1108 0.6734 H 0 0 0 0 0 0 -7.8066 -1.5320 -1.4102 H 0 0 0 0 0 0 -9.5981 -0.8817 -0.0072 H 0 0 0 0 0 0 -7.1117 -1.4328 2.4900 H 0 0 0 0 0 0 -7.0104 -0.3537 4.7164 H 0 0 0 0 0 0 -8.4028 1.6542 5.1883 H 0 0 0 0 0 0 -9.8787 2.5741 3.4627 H 0 0 0 0 0 0 -11.5497 2.9245 0.2606 H 0 0 0 0 0 0 -11.6886 2.5058 1.9636 H 0 0 0 0 0 0 -10.3816 3.5778 1.4022 H 0 0 0 0 0 0 1.9264 0.7238 5.0878 H 0 0 0 0 0 0 3.5283 1.7555 6.6710 H 0 0 0 0 0 0 5.2544 3.3470 5.8440 H 0 0 0 0 0 0 5.3727 3.9024 3.4199 H 0 0 0 0 0 0 3.7635 2.8758 1.8279 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 2 0 0 0 9 30 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 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 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 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991135 > 30.3649 > 0.000108082 > 1 $$$$ ZINC03991153 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.3531 7.1202 1.0152 C 0 0 0 0 0 0 -8.5918 5.6431 0.6973 C 0 0 0 0 0 0 -7.9548 5.3434 -0.5362 O 0 0 0 0 0 0 -8.0387 4.0571 -1.0210 C 0 0 0 0 0 0 -7.3931 3.7976 -2.2463 C 0 0 0 0 0 0 -7.4241 2.5134 -2.8213 C 0 0 0 0 0 0 -8.1054 1.4658 -2.1681 C 0 0 0 0 0 0 -8.7560 1.7135 -0.9419 C 0 0 0 0 0 0 -8.7242 3.0005 -0.3710 C 0 0 0 0 0 0 -8.1439 0.1757 -2.7419 N 0 0 0 0 0 0 -9.2246 -0.4888 -3.1960 C 0 0 0 0 0 0 -8.8734 -1.7132 -3.6140 N 0 0 0 0 0 0 -7.5032 -1.8264 -3.4203 N 0 0 0 0 0 0 -7.1107 -0.6680 -2.8865 C 0 0 0 0 0 0 -5.4608 -0.2732 -2.4018 S 0 0 0 0 0 0 -4.6420 -1.8507 -2.8206 C 0 0 0 0 0 0 -3.1432 -1.8970 -2.5193 C 0 0 0 0 0 0 -2.5017 -2.9056 -2.8060 O 0 0 0 0 0 0 -2.5914 -0.8173 -1.9460 N 0 0 0 0 0 0 -1.2835 -0.7060 -1.6188 N 0 0 0 0 0 0 -0.8087 0.3630 -1.0731 C 0 0 0 0 0 0 -1.4400 1.6414 -0.7068 C 0 0 0 0 0 0 -0.7126 2.6123 -0.1008 C 0 0 0 0 0 0 0.6347 2.7219 0.3856 C 0 0 0 0 0 0 1.4294 3.8155 0.5959 C 0 0 0 0 0 0 2.6778 3.3315 1.0762 C 0 0 0 0 0 0 2.5591 1.9727 1.1222 C 0 0 0 0 0 0 1.3238 1.5883 0.7025 O 0 0 0 0 0 0 -2.9146 1.8876 -1.0116 C 0 0 0 0 0 0 -10.6050 -0.0031 -3.2338 C 0 0 0 0 0 0 -10.9090 1.3103 -3.6580 C 0 0 0 0 0 0 -12.2431 1.7627 -3.6743 C 0 0 0 0 0 0 -13.2834 0.9035 -3.2715 C 0 0 0 0 0 0 -12.9894 -0.4093 -2.8557 C 0 0 0 0 0 0 -11.6549 -0.8603 -2.8384 C 0 0 0 0 0 0 -8.8253 7.3987 1.9573 H 0 0 0 0 0 0 -7.2873 7.3339 1.0976 H 0 0 0 0 0 0 -8.7631 7.7585 0.2323 H 0 0 0 0 0 0 -9.6638 5.4513 0.6294 H 0 0 0 0 0 0 -8.1823 5.0251 1.4980 H 0 0 0 0 0 0 -6.8678 4.5969 -2.7487 H 0 0 0 0 0 0 -6.9211 2.3374 -3.7614 H 0 0 0 0 0 0 -9.2842 0.9186 -0.4349 H 0 0 0 0 0 0 -9.2348 3.1505 0.5677 H 0 0 0 0 0 0 -4.7815 -2.0567 -3.8823 H 0 0 0 0 0 0 -5.1228 -2.6617 -2.2726 H 0 0 0 0 0 0 -3.1695 -0.0147 -1.7348 H 0 0 0 0 0 0 0.2537 0.3299 -0.8517 H 0 0 0 0 0 0 -1.2597 3.5208 0.1043 H 0 0 0 0 0 0 1.1454 4.8434 0.4232 H 0 0 0 0 0 0 3.5518 3.9039 1.3515 H 0 0 0 0 0 0 3.2206 1.1684 1.4118 H 0 0 0 0 0 0 -3.5480 1.1978 -0.4525 H 0 0 0 0 0 0 -3.2212 2.8945 -0.7262 H 0 0 0 0 0 0 -3.1156 1.7921 -2.0794 H 0 0 0 0 0 0 -10.1212 1.9758 -3.9788 H 0 0 0 0 0 0 -12.4687 2.7681 -3.9998 H 0 0 0 0 0 0 -14.3072 1.2491 -3.2869 H 0 0 0 0 0 0 -13.7871 -1.0724 -2.5527 H 0 0 0 0 0 0 -11.4329 -1.8702 -2.5225 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 29 1 0 0 0 23 24 1 0 0 0 23 49 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991153 > 23.5107 > 0.000101078 > 1 $$$$ ZINC03991154 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.6609 9.9389 -2.7377 C 0 0 0 0 0 0 2.5700 9.3853 -1.6392 C 0 0 0 0 0 0 1.7591 9.0120 -0.5344 O 0 0 0 0 0 0 2.3736 8.4916 0.5828 C 0 0 0 0 0 0 1.5383 8.1492 1.6646 C 0 0 0 0 0 0 2.0747 7.6091 2.8486 C 0 0 0 0 0 0 3.4649 7.4020 2.9611 C 0 0 0 0 0 0 4.3111 7.7426 1.8860 C 0 0 0 0 0 0 3.7705 8.2844 0.7038 C 0 0 0 0 0 0 4.0096 6.8639 4.1479 N 0 0 0 0 0 0 4.8392 7.4713 5.0188 C 0 0 0 0 0 0 5.1899 6.6209 5.9939 N 0 0 0 0 0 0 4.5465 5.4192 5.7299 N 0 0 0 0 0 0 3.8548 5.6120 4.6051 C 0 0 0 0 0 0 2.8745 4.3929 3.7874 S 0 0 0 0 0 0 3.1389 2.9883 4.9276 C 0 0 0 0 0 0 2.4197 1.6998 4.5262 C 0 0 0 0 0 0 2.4956 0.7101 5.2504 O 0 0 0 0 0 0 1.7302 1.7208 3.3766 N 0 0 0 0 0 0 1.0318 0.6750 2.8724 N 0 0 0 0 0 0 0.4241 0.8717 1.7574 C 0 0 0 0 0 0 -0.3737 -0.1302 1.0659 C 0 0 0 0 0 0 -1.0015 0.1333 -0.1054 C 0 0 0 0 0 0 -1.1391 1.2831 -0.9574 C 0 0 0 0 0 0 -1.6515 1.4041 -2.2204 C 0 0 0 0 0 0 -1.5292 2.7728 -2.5878 C 0 0 0 0 0 0 -0.9457 3.3945 -1.5225 C 0 0 0 0 0 0 -0.7006 2.5009 -0.5265 O 0 0 0 0 0 0 -0.4649 -1.4998 1.7276 C 0 0 0 0 0 0 5.3337 8.8474 4.9501 C 0 0 0 0 0 0 4.4750 9.9197 4.6180 C 0 0 0 0 0 0 4.9739 11.2351 4.5441 C 0 0 0 0 0 0 6.3338 11.4886 4.8069 C 0 0 0 0 0 0 7.1938 10.4269 5.1468 C 0 0 0 0 0 0 6.6943 9.1116 5.2191 C 0 0 0 0 0 0 2.2407 10.2403 -3.6101 H 0 0 0 0 0 0 0.9362 9.1903 -3.0584 H 0 0 0 0 0 0 1.1086 10.8099 -2.3844 H 0 0 0 0 0 0 3.2919 10.1477 -1.3420 H 0 0 0 0 0 0 3.1188 8.5218 -2.0183 H 0 0 0 0 0 0 0.4724 8.3046 1.5818 H 0 0 0 0 0 0 1.4150 7.3537 3.6655 H 0 0 0 0 0 0 5.3785 7.5921 1.9637 H 0 0 0 0 0 0 4.4507 8.5326 -0.0964 H 0 0 0 0 0 0 2.8049 3.2679 5.9274 H 0 0 0 0 0 0 4.2061 2.7744 4.9957 H 0 0 0 0 0 0 1.7192 2.5788 2.8427 H 0 0 0 0 0 0 0.4948 1.8387 1.2677 H 0 0 0 0 0 0 -1.5483 -0.7070 -0.5079 H 0 0 0 0 0 0 -2.0665 0.6001 -2.8108 H 0 0 0 0 0 0 -1.8293 3.2421 -3.5136 H 0 0 0 0 0 0 -0.6491 4.4131 -1.3162 H 0 0 0 0 0 0 -0.9065 -1.4165 2.7219 H 0 0 0 0 0 0 -1.0765 -2.1925 1.1493 H 0 0 0 0 0 0 0.5273 -1.9410 1.8345 H 0 0 0 0 0 0 3.4279 9.7399 4.4241 H 0 0 0 0 0 0 4.3120 12.0505 4.2898 H 0 0 0 0 0 0 6.7162 12.4981 4.7536 H 0 0 0 0 0 0 8.2363 10.6204 5.3557 H 0 0 0 0 0 0 7.3564 8.2991 5.4845 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 29 1 0 0 0 23 24 1 0 0 0 23 49 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 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC03991154 > 21.0411 > 9.74948e-05 > 1 $$$$ ZINC03991163 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.0201 -2.8481 3.8282 C 0 0 0 0 0 0 -6.0081 -1.5725 2.9842 C 0 0 0 0 0 0 -4.8834 -1.6208 2.1185 O 0 0 0 0 0 0 -4.6695 -0.5636 1.2623 C 0 0 0 0 0 0 -3.5378 -0.6400 0.4284 C 0 0 0 0 0 0 -3.2396 0.3933 -0.4791 C 0 0 0 0 0 0 -4.0769 1.5275 -0.5756 C 0 0 0 0 0 0 -5.2027 1.6143 0.2693 C 0 0 0 0 0 0 -5.5029 0.5787 1.1765 C 0 0 0 0 0 0 -3.7893 2.6476 -1.4948 C 0 0 0 0 0 0 -3.3582 2.5640 -2.7077 N 0 0 0 0 0 0 -3.2529 1.3545 -3.3138 N 0 0 0 0 0 0 -2.6618 1.1503 -4.4996 C 0 0 0 0 0 0 -2.1240 2.0400 -5.1551 O 0 0 0 0 0 0 -2.6275 -0.2934 -4.9914 C 0 0 0 0 0 0 -1.5100 -1.3174 -3.9917 S 0 0 0 0 0 0 -0.0118 -0.6003 -4.5799 C 0 0 0 0 0 0 0.4870 -0.8077 -5.7989 N 0 0 0 0 0 0 1.6344 -0.0274 -5.8750 N 0 0 0 0 0 0 1.7590 0.5953 -4.6936 C 0 0 0 0 0 0 0.7542 0.2401 -3.8705 N 0 0 0 0 0 0 0.5050 0.7103 -2.5645 C 0 0 0 0 0 0 0.1128 2.0481 -2.3601 C 0 0 0 0 0 0 -0.1521 2.5157 -1.0592 C 0 0 0 0 0 0 -0.0289 1.6474 0.0538 C 0 0 0 0 0 0 0.3846 0.3175 -0.1611 C 0 0 0 0 0 0 0.6466 -0.1549 -1.4608 C 0 0 0 0 0 0 -0.3014 2.0108 1.3531 O 0 0 0 0 0 0 -0.9187 3.2689 1.5817 C 0 0 0 0 0 0 -1.2708 3.3672 3.0665 C 0 0 0 0 0 0 2.8441 1.5313 -4.3988 C 0 0 0 0 0 0 3.5369 1.4862 -3.1680 C 0 0 0 0 0 0 4.5699 2.4055 -2.8987 C 0 0 0 0 0 0 4.9199 3.3734 -3.8597 C 0 0 0 0 0 0 4.2384 3.4201 -5.0910 C 0 0 0 0 0 0 3.2049 2.5010 -5.3590 C 0 0 0 0 0 0 -6.0885 -3.7334 3.1956 H 0 0 0 0 0 0 -5.1097 -2.9309 4.4222 H 0 0 0 0 0 0 -6.8691 -2.8573 4.5117 H 0 0 0 0 0 0 -5.9487 -0.7010 3.6381 H 0 0 0 0 0 0 -6.9314 -1.5064 2.4065 H 0 0 0 0 0 0 -2.8855 -1.4988 0.4944 H 0 0 0 0 0 0 -2.3466 0.3148 -1.0818 H 0 0 0 0 0 0 -5.8510 2.4778 0.2226 H 0 0 0 0 0 0 -6.3785 0.6863 1.7980 H 0 0 0 0 0 0 -3.9656 3.6497 -1.1024 H 0 0 0 0 0 0 -3.6213 0.5685 -2.7976 H 0 0 0 0 0 0 -2.3135 -0.3181 -6.0360 H 0 0 0 0 0 0 -3.6325 -0.7124 -4.9531 H 0 0 0 0 0 0 -0.0063 2.7159 -3.2030 H 0 0 0 0 0 0 -0.4606 3.5436 -0.9470 H 0 0 0 0 0 0 0.4846 -0.3498 0.6825 H 0 0 0 0 0 0 0.9493 -1.1820 -1.6066 H 0 0 0 0 0 0 -0.2413 4.0789 1.3072 H 0 0 0 0 0 0 -1.8278 3.3647 0.9857 H 0 0 0 0 0 0 -0.3772 3.2827 3.6852 H 0 0 0 0 0 0 -1.7479 4.3205 3.2934 H 0 0 0 0 0 0 -1.9559 2.5703 3.3569 H 0 0 0 0 0 0 3.2820 0.7430 -2.4272 H 0 0 0 0 0 0 5.0955 2.3662 -1.9554 H 0 0 0 0 0 0 5.7133 4.0778 -3.6544 H 0 0 0 0 0 0 4.5074 4.1594 -5.8317 H 0 0 0 0 0 0 2.6824 2.5376 -6.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 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 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 20 31 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 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 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M END > ZINC03991163 > 22.9555 > 7.42785e-05 > 1 $$$$ ZINC03991199 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.4841 4.2737 -6.9433 C 0 0 0 0 0 0 4.8103 2.9577 -6.5213 O 0 0 0 0 0 0 3.9859 2.3459 -5.6033 C 0 0 0 0 0 0 4.3532 1.0541 -5.1783 C 0 0 0 0 0 0 3.5683 0.3514 -4.2437 C 0 0 0 0 0 0 2.3946 0.9308 -3.7193 C 0 0 0 0 0 0 2.0255 2.2285 -4.1349 C 0 0 0 0 0 0 2.8109 2.9312 -5.0700 C 0 0 0 0 0 0 1.5832 0.1785 -2.7614 C 0 0 0 0 0 0 2.1132 -0.5216 -1.7479 N 0 0 0 0 0 0 1.0539 -1.1061 -1.0641 N 0 0 0 0 0 0 -0.0485 -0.7320 -1.7147 C 0 0 0 0 0 0 0.2416 0.0608 -2.7559 N 0 0 0 0 0 0 -0.6792 0.6209 -3.6676 C 0 0 0 0 0 0 -0.7234 0.1655 -5.0009 C 0 0 0 0 0 0 -1.6470 0.7214 -5.9074 C 0 0 0 0 0 0 -2.5365 1.7430 -5.4899 C 0 0 0 0 0 0 -2.4750 2.1963 -4.1572 C 0 0 0 0 0 0 -1.5571 1.6409 -3.2471 C 0 0 0 0 0 0 -3.4781 2.3327 -6.3037 O 0 0 0 0 0 0 -3.5813 1.8812 -7.6461 C 0 0 0 0 0 0 -1.6864 -1.2221 -1.2985 S 0 0 0 0 0 0 -1.5058 -1.2738 0.5191 C 0 0 0 0 0 0 -2.8235 -1.1108 1.2781 C 0 0 0 0 0 0 -2.8730 -1.3536 2.4817 O 0 0 0 0 0 0 -3.8732 -0.6829 0.5625 N 0 0 0 0 0 0 -5.1196 -0.4440 1.0422 N 0 0 0 0 0 0 -6.0303 -0.0367 0.2245 C 0 0 0 0 0 0 -5.8585 0.1180 -1.2385 C 0 0 0 0 0 0 -5.4886 -1.0180 -1.9960 C 0 0 0 0 0 0 -5.2991 -0.9294 -3.3861 C 0 0 0 0 0 0 -5.4909 0.2985 -4.0406 C 0 0 0 0 0 0 -5.8705 1.4400 -3.3075 C 0 0 0 0 0 0 -6.0585 1.3626 -1.9001 C 0 0 0 0 0 0 -6.4255 2.5416 -1.2019 C 0 0 0 0 0 0 -6.6042 3.7591 -1.8864 C 0 0 0 0 0 0 -6.4183 3.8203 -3.2787 C 0 0 0 0 0 0 -6.0526 2.6622 -3.9872 C 0 0 0 0 0 0 4.4780 4.9715 -6.1048 H 0 0 0 0 0 0 5.2345 4.6198 -7.6540 H 0 0 0 0 0 0 3.5164 4.3028 -7.4460 H 0 0 0 0 0 0 5.2500 0.5993 -5.5733 H 0 0 0 0 0 0 3.8682 -0.6375 -3.9265 H 0 0 0 0 0 0 1.1389 2.6966 -3.7341 H 0 0 0 0 0 0 2.4906 3.9199 -5.3604 H 0 0 0 0 0 0 -0.0520 -0.6136 -5.3329 H 0 0 0 0 0 0 -1.6535 0.3441 -6.9184 H 0 0 0 0 0 0 -3.1505 2.9723 -3.8269 H 0 0 0 0 0 0 -1.5355 1.9988 -2.2279 H 0 0 0 0 0 0 -2.6551 2.0519 -8.1966 H 0 0 0 0 0 0 -3.8403 0.8226 -7.6916 H 0 0 0 0 0 0 -4.3718 2.4355 -8.1519 H 0 0 0 0 0 0 -1.0304 -2.2113 0.8088 H 0 0 0 0 0 0 -0.8452 -0.4691 0.8430 H 0 0 0 0 0 0 -3.7400 -0.5247 -0.4275 H 0 0 0 0 0 0 -7.0039 0.2276 0.6384 H 0 0 0 0 0 0 -5.3460 -1.9715 -1.5057 H 0 0 0 0 0 0 -5.0083 -1.8039 -3.9503 H 0 0 0 0 0 0 -5.3393 0.3633 -5.1088 H 0 0 0 0 0 0 -6.5718 2.5386 -0.1318 H 0 0 0 0 0 0 -6.8834 4.6487 -1.3401 H 0 0 0 0 0 0 -6.5539 4.7550 -3.8037 H 0 0 0 0 0 0 -5.9029 2.7185 -5.0562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 45 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 22 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 20 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC03991199 > 37.8405 > 0.00014502 > 1 $$$$ ZINC03991223 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.6108 3.1296 -6.8926 C 0 0 0 0 0 0 -1.4647 3.5035 -5.5302 O 0 0 0 0 0 0 -0.8679 2.6090 -4.6704 C 0 0 0 0 0 0 -0.7549 3.0026 -3.3222 C 0 0 0 0 0 0 -0.1597 2.1544 -2.3697 C 0 0 0 0 0 0 0.3317 0.8921 -2.7610 C 0 0 0 0 0 0 0.2261 0.4878 -4.1076 C 0 0 0 0 0 0 -0.3696 1.3398 -5.0576 C 0 0 0 0 0 0 0.9356 0.0394 -1.8112 N 0 0 0 0 0 0 2.2229 -0.3559 -1.7651 C 0 0 0 0 0 0 2.4076 -1.2137 -0.7515 N 0 0 0 0 0 0 1.1787 -1.3642 -0.1232 N 0 0 0 0 0 0 0.3226 -0.5979 -0.8021 C 0 0 0 0 0 0 -1.4010 -0.4395 -0.4562 S 0 0 0 0 0 0 -1.5392 -1.6518 0.9053 C 0 0 0 0 0 0 -2.9568 -1.8416 1.4463 C 0 0 0 0 0 0 -3.1485 -2.5839 2.4068 O 0 0 0 0 0 0 -3.9392 -1.1726 0.8274 N 0 0 0 0 0 0 -5.2521 -1.2323 1.1610 N 0 0 0 0 0 0 -6.0919 -0.5279 0.4878 C 0 0 0 0 0 0 -5.7956 0.3467 -0.6380 C 0 0 0 0 0 0 -6.7121 1.1695 -1.1932 C 0 0 0 0 0 0 -8.1047 1.4303 -0.7706 C 0 0 0 0 0 0 -8.3487 1.8258 0.5657 C 0 0 0 0 0 0 -9.6504 2.1223 1.0083 C 0 0 0 0 0 0 -10.7297 2.0386 0.1131 C 0 0 0 0 0 0 -10.5004 1.6572 -1.2217 C 0 0 0 0 0 0 -9.1989 1.3455 -1.6799 C 0 0 0 0 0 0 -9.0301 0.9423 -3.0921 N 0 3 0 0 0 0 -9.7294 1.5063 -3.9279 O 0 0 0 0 0 0 -8.2347 0.0490 -3.3640 O 0 5 0 0 0 0 3.2996 0.0434 -2.6729 C 0 0 0 0 0 0 3.4545 1.3876 -3.0811 C 0 0 0 0 0 0 4.4895 1.7485 -3.9662 C 0 0 0 0 0 0 5.3802 0.7690 -4.4455 C 0 0 0 0 0 0 5.2378 -0.5708 -4.0368 C 0 0 0 0 0 0 4.2017 -0.9310 -3.1527 C 0 0 0 0 0 0 -0.6426 2.9598 -7.3655 H 0 0 0 0 0 0 -2.2270 2.2355 -6.9971 H 0 0 0 0 0 0 -2.1053 3.9350 -7.4356 H 0 0 0 0 0 0 -1.1317 3.9684 -3.0183 H 0 0 0 0 0 0 -0.0844 2.4766 -1.3410 H 0 0 0 0 0 0 0.6033 -0.4760 -4.4187 H 0 0 0 0 0 0 -0.4315 0.9956 -6.0785 H 0 0 0 0 0 0 -1.1770 -2.6216 0.5628 H 0 0 0 0 0 0 -0.8953 -1.3432 1.7296 H 0 0 0 0 0 0 -3.7018 -0.5728 0.0499 H 0 0 0 0 0 0 -7.1478 -0.5782 0.7536 H 0 0 0 0 0 0 -4.8102 0.3275 -1.0779 H 0 0 0 0 0 0 -6.3888 1.7464 -2.0491 H 0 0 0 0 0 0 -7.5266 1.9206 1.2610 H 0 0 0 0 0 0 -9.8186 2.4236 2.0329 H 0 0 0 0 0 0 -11.7313 2.2706 0.4469 H 0 0 0 0 0 0 -11.3338 1.5966 -1.9072 H 0 0 0 0 0 0 2.7842 2.1501 -2.7130 H 0 0 0 0 0 0 4.6023 2.7780 -4.2745 H 0 0 0 0 0 0 6.1762 1.0460 -5.1221 H 0 0 0 0 0 0 5.9245 -1.3229 -4.3982 H 0 0 0 0 0 0 4.0975 -1.9601 -2.8378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 19 1 0 0 0 18 47 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 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 29 30 2 0 0 0 29 31 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03991223 > 44.4063 > 9.56079e-05 > 1 $$$$ ZINC03991226 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.5442 4.6213 -3.4044 C 0 0 0 0 0 0 -1.1152 4.8656 -2.1271 O 0 0 0 0 0 0 -0.7037 4.0847 -1.0704 C 0 0 0 0 0 0 -1.2635 4.3744 0.1898 C 0 0 0 0 0 0 -0.9034 3.6296 1.3286 C 0 0 0 0 0 0 0.0264 2.5756 1.2153 C 0 0 0 0 0 0 0.5937 2.2767 -0.0405 C 0 0 0 0 0 0 0.2325 3.0259 -1.1770 C 0 0 0 0 0 0 0.3961 1.8275 2.3548 N 0 0 0 0 0 0 1.6107 1.7636 2.9350 C 0 0 0 0 0 0 1.5894 0.8993 3.9594 N 0 0 0 0 0 0 0.2975 0.3965 4.0345 N 0 0 0 0 0 0 -0.3812 0.9779 3.0435 C 0 0 0 0 0 0 -2.0759 0.6743 2.6532 S 0 0 0 0 0 0 -2.4077 -0.6854 3.8297 C 0 0 0 0 0 0 -3.8200 -1.2656 3.7470 C 0 0 0 0 0 0 -4.1066 -2.2653 4.4011 O 0 0 0 0 0 0 -4.6903 -0.6355 2.9449 N 0 0 0 0 0 0 -5.9767 -1.0121 2.7506 N 0 0 0 0 0 0 -6.6587 -0.3143 1.9189 C 0 0 0 0 0 0 -8.0435 -0.5816 1.6088 C 0 0 0 0 0 0 -8.7272 0.0770 0.6476 C 0 0 0 0 0 0 -8.2292 1.0891 -0.3080 C 0 0 0 0 0 0 -7.1295 0.7586 -1.1342 C 0 0 0 0 0 0 -6.6377 1.6700 -2.0861 C 0 0 0 0 0 0 -7.2511 2.9252 -2.2344 C 0 0 0 0 0 0 -8.3541 3.2620 -1.4282 C 0 0 0 0 0 0 -8.8529 2.3609 -0.4588 C 0 0 0 0 0 0 -10.0047 2.7826 0.3648 N 0 3 0 0 0 0 -10.8865 3.4321 -0.1885 O 0 0 0 0 0 0 -10.0096 2.5069 1.5598 O 0 5 0 0 0 0 2.8161 2.4922 2.5363 C 0 0 0 0 0 0 2.7649 3.8619 2.1919 C 0 0 0 0 0 0 3.9345 4.5414 1.7980 C 0 0 0 0 0 0 5.1644 3.8576 1.7506 C 0 0 0 0 0 0 5.2251 2.4951 2.1005 C 0 0 0 0 0 0 4.0548 1.8161 2.4930 C 0 0 0 0 0 0 0.5375 4.7616 -3.3914 H 0 0 0 0 0 0 -0.7748 3.6157 -3.7586 H 0 0 0 0 0 0 -0.9587 5.3268 -4.1246 H 0 0 0 0 0 0 -1.9773 5.1803 0.2807 H 0 0 0 0 0 0 -1.3443 3.8705 2.2853 H 0 0 0 0 0 0 1.3109 1.4740 -0.1374 H 0 0 0 0 0 0 0.6893 2.7676 -2.1200 H 0 0 0 0 0 0 -1.6974 -1.4940 3.6539 H 0 0 0 0 0 0 -2.2432 -0.3318 4.8481 H 0 0 0 0 0 0 -4.3667 0.1754 2.4363 H 0 0 0 0 0 0 -6.2247 0.5419 1.4007 H 0 0 0 0 0 0 -8.5507 -1.3318 2.1991 H 0 0 0 0 0 0 -9.7705 -0.1821 0.5295 H 0 0 0 0 0 0 -6.6657 -0.2144 -1.0513 H 0 0 0 0 0 0 -5.7976 1.4006 -2.7109 H 0 0 0 0 0 0 -6.8816 3.6268 -2.9691 H 0 0 0 0 0 0 -8.8255 4.2273 -1.5479 H 0 0 0 0 0 0 1.8296 4.4002 2.2339 H 0 0 0 0 0 0 3.8887 5.5888 1.5362 H 0 0 0 0 0 0 6.0625 4.3794 1.4518 H 0 0 0 0 0 0 6.1694 1.9705 2.0716 H 0 0 0 0 0 0 4.1057 0.7710 2.7653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 12 13 2 0 0 0 13 14 1 0 0 0 14 15 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 19 1 0 0 0 18 47 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 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 29 30 2 0 0 0 29 31 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03991226 > 45.5843 > 0.00010649 > 1 $$$$ ZINC03991254 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -1.2453 3.8746 0.4954 C 0 0 0 0 0 0 -0.3779 4.5680 1.3551 C 0 0 0 0 0 0 0.8454 3.9892 1.7364 C 0 0 0 0 0 0 1.2118 2.7002 1.2772 C 0 0 0 0 0 0 0.3280 1.9877 0.4113 C 0 0 0 0 0 0 -0.8905 2.5984 0.0227 C 0 0 0 0 0 0 0.6621 0.6118 -0.1176 C 0 0 0 0 0 0 1.8289 0.2772 -0.3423 O 0 0 0 0 0 0 -0.3817 -0.2209 -0.2363 N 0 0 0 0 0 0 -0.3030 -1.5070 -0.6668 N 0 0 0 0 0 0 -1.3823 -2.2060 -0.7711 C 0 0 0 0 0 0 -2.7530 -1.7061 -0.5593 C 0 0 0 0 0 0 -3.2251 -0.5519 -1.2182 C 0 0 0 0 0 0 -4.5323 -0.0863 -0.9892 C 0 0 0 0 0 0 -5.4048 -0.7683 -0.1080 C 0 0 0 0 0 0 -4.9315 -1.9440 0.5362 C 0 0 0 0 0 0 -3.6189 -2.4052 0.3037 C 0 0 0 0 0 0 -5.8273 -2.7370 1.4765 C 0 0 0 0 0 0 -7.0183 -1.9111 1.9700 C 0 0 0 0 0 0 -7.6539 -1.1611 0.7988 C 0 0 0 0 0 0 -6.6678 -0.3203 0.1253 N 0 0 0 0 0 0 -7.2168 0.9205 -0.4251 C 0 0 0 0 0 0 -7.7351 0.7451 -1.8592 C 0 0 0 0 0 0 -8.2455 2.0724 -2.4487 C 0 0 0 0 0 0 -8.6746 1.9499 -3.9106 C 0 0 0 0 0 0 -8.7198 0.8118 -4.4264 O 0 0 0 0 0 0 2.4688 2.1275 1.6242 N 0 0 0 0 0 0 3.2142 2.2888 2.7293 C 0 0 0 0 0 0 2.9282 3.0344 3.6649 O 0 0 0 0 0 0 4.4605 1.4473 2.7496 C 0 0 0 0 0 0 4.3700 0.0763 2.4051 C 0 0 0 0 0 0 5.5086 -0.7511 2.4302 C 0 0 0 0 0 0 6.7541 -0.2179 2.8059 C 0 0 0 0 0 0 6.8569 1.1420 3.1523 C 0 0 0 0 0 0 5.7228 1.9794 3.1273 C 0 0 0 0 0 0 5.9531 3.6481 3.5260 Cl 0 0 0 0 0 0 -2.1802 4.3249 0.1914 H 0 0 0 0 0 0 -0.6437 5.5515 1.7145 H 0 0 0 0 0 0 1.5012 4.5596 2.3781 H 0 0 0 0 0 0 -1.5690 2.0994 -0.6543 H 0 0 0 0 0 0 -1.3042 0.1030 0.0169 H 0 0 0 0 0 0 -1.2793 -3.2615 -1.0253 H 0 0 0 0 0 0 -2.5950 -0.0234 -1.9191 H 0 0 0 0 0 0 -4.8569 0.7933 -1.5242 H 0 0 0 0 0 0 -3.2745 -3.3001 0.8013 H 0 0 0 0 0 0 -6.1899 -3.6081 0.9302 H 0 0 0 0 0 0 -5.2503 -3.1056 2.3245 H 0 0 0 0 0 0 -7.7495 -2.5484 2.4675 H 0 0 0 0 0 0 -6.6782 -1.1847 2.7091 H 0 0 0 0 0 0 -8.0612 -1.8666 0.0726 H 0 0 0 0 0 0 -8.4948 -0.5678 1.1599 H 0 0 0 0 0 0 -8.0283 1.2849 0.2057 H 0 0 0 0 0 0 -6.4628 1.7069 -0.3898 H 0 0 0 0 0 0 -6.9511 0.3471 -2.5038 H 0 0 0 0 0 0 -8.5402 0.0097 -1.8794 H 0 0 0 0 0 0 -9.0962 2.4423 -1.8782 H 0 0 0 0 0 0 -7.4675 2.8330 -2.3974 H 0 0 0 0 0 0 2.7976 1.4160 0.9806 H 0 0 0 0 0 0 3.4185 -0.3549 2.1243 H 0 0 0 0 0 0 5.4233 -1.7952 2.1632 H 0 0 0 0 0 0 7.6303 -0.8495 2.8266 H 0 0 0 0 0 0 7.8148 1.5531 3.4348 H 0 0 0 0 0 0 -8.9521 3.0212 -4.4888 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 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 1 0 0 0 19 48 1 0 0 0 19 49 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 23 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 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 63 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 M CHG 1 63 -1 M END > ZINC03991254 > 17.6431 > 9.87343e-05 > 1 $$$$ ZINC03991266 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.8326 -12.3272 3.6889 C 0 0 0 0 0 0 -8.4997 -12.4867 3.2284 O 0 0 0 0 0 0 -8.0018 -11.5748 2.3209 C 0 0 0 0 0 0 -8.7426 -10.4688 1.8354 C 0 0 0 0 0 0 -8.1710 -9.5748 0.9120 C 0 0 0 0 0 0 -6.8490 -9.7660 0.4622 C 0 0 0 0 0 0 -6.1128 -10.8704 0.9365 C 0 0 0 0 0 0 -6.6789 -11.7793 1.8646 C 0 0 0 0 0 0 -6.0049 -12.8736 2.3665 O 0 0 0 0 0 0 -4.7105 -13.1625 1.8601 C 0 0 0 0 0 0 -6.2265 -8.8391 -0.4834 C 0 0 0 0 0 0 -5.4698 -9.2507 -1.5109 N 0 0 0 0 0 0 -5.0433 -8.1101 -2.1780 N 0 0 0 0 0 0 -5.5575 -7.0788 -1.5050 C 0 0 0 0 0 0 -6.2900 -7.4936 -0.4607 N 0 0 0 0 0 0 -6.9313 -6.6780 0.4981 C 0 0 0 0 0 0 -6.4826 -6.6781 1.8366 C 0 0 0 0 0 0 -7.1239 -5.8699 2.7950 C 0 0 0 0 0 0 -8.2135 -5.0603 2.4196 C 0 0 0 0 0 0 -8.6636 -5.0591 1.0850 C 0 0 0 0 0 0 -8.0252 -5.8674 0.1246 C 0 0 0 0 0 0 -5.2966 -5.3830 -1.9014 S 0 0 0 0 0 0 -3.6456 -5.5266 -2.6580 C 0 0 0 0 0 0 -2.8541 -4.2222 -2.6277 C 0 0 0 0 0 0 -2.1466 -3.9085 -3.5827 O 0 0 0 0 0 0 -2.9603 -3.4821 -1.5147 N 0 0 0 0 0 0 -2.3307 -2.3009 -1.3157 N 0 0 0 0 0 0 -2.4496 -1.6666 -0.1995 C 0 0 0 0 0 0 -3.1715 -2.0067 1.0296 C 0 0 0 0 0 0 -3.1883 -1.2175 2.1256 C 0 0 0 0 0 0 -2.4734 0.0470 2.3662 C 0 0 0 0 0 0 -1.0750 0.1552 2.1919 C 0 0 0 0 0 0 -0.4188 1.3777 2.4338 C 0 0 0 0 0 0 -1.1543 2.5000 2.8592 C 0 0 0 0 0 0 -2.5454 2.3960 3.0480 C 0 0 0 0 0 0 -3.2003 1.1727 2.8062 C 0 0 0 0 0 0 -4.2333 -3.6853 1.2153 Br 0 0 0 0 0 0 -9.9611 -11.3824 4.2187 H 0 0 0 0 0 0 -10.5480 -12.3839 2.8675 H 0 0 0 0 0 0 -10.0690 -13.1303 4.3868 H 0 0 0 0 0 0 -9.7557 -10.2834 2.1561 H 0 0 0 0 0 0 -8.7557 -8.7422 0.5496 H 0 0 0 0 0 0 -5.1053 -10.9975 0.5707 H 0 0 0 0 0 0 -4.3406 -14.0775 2.3226 H 0 0 0 0 0 0 -4.7300 -13.3238 0.7813 H 0 0 0 0 0 0 -4.0035 -12.3660 2.0954 H 0 0 0 0 0 0 -5.6456 -7.2942 2.1330 H 0 0 0 0 0 0 -6.7768 -5.8688 3.8183 H 0 0 0 0 0 0 -8.7025 -4.4378 3.1555 H 0 0 0 0 0 0 -9.4973 -4.4350 0.7966 H 0 0 0 0 0 0 -8.3735 -5.8579 -0.8986 H 0 0 0 0 0 0 -3.7489 -5.8759 -3.6859 H 0 0 0 0 0 0 -3.0576 -6.2737 -2.1242 H 0 0 0 0 0 0 -3.5715 -3.7930 -0.7678 H 0 0 0 0 0 0 -1.9397 -0.7069 -0.1319 H 0 0 0 0 0 0 -3.7777 -1.5597 2.9644 H 0 0 0 0 0 0 -0.4937 -0.7019 1.8833 H 0 0 0 0 0 0 0.6507 1.4534 2.2983 H 0 0 0 0 0 0 -0.6512 3.4380 3.0461 H 0 0 0 0 0 0 -3.1108 3.2550 3.3797 H 0 0 0 0 0 0 -4.2687 1.1044 2.9543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 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 22 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 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991266 > 37.6373 > 9.45209e-05 > 1 $$$$ ZINC03991304 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 2.2543 -2.5049 -0.4066 C 0 0 0 0 0 0 2.0278 -1.1180 -0.2038 O 0 0 0 0 0 0 3.1143 -0.2705 -0.2303 C 0 0 0 0 0 0 4.4493 -0.6925 -0.4424 C 0 0 0 0 0 0 5.4961 0.2484 -0.4526 C 0 0 0 0 0 0 5.2265 1.6152 -0.2522 C 0 0 0 0 0 0 3.8975 2.0553 -0.0386 C 0 0 0 0 0 0 2.8601 1.1013 -0.0312 C 0 0 0 0 0 0 3.5381 3.3701 0.1658 O 0 0 0 0 0 0 4.5611 4.3551 0.1654 C 0 0 0 0 0 0 3.9164 5.7247 0.4051 C 0 0 0 0 0 0 4.9068 6.7846 0.4186 N 0 0 0 0 0 0 5.4495 7.3502 1.5671 C 0 0 0 0 0 0 6.3462 8.3220 1.2126 C 0 0 0 0 0 0 6.3830 8.3725 -0.2179 C 0 0 0 0 0 0 5.4634 7.3940 -0.7000 C 0 0 0 0 0 0 5.2625 7.1878 -2.0786 C 0 0 0 0 0 0 5.9802 7.9595 -3.0111 C 0 0 0 0 0 0 6.8933 8.9315 -2.5595 C 0 0 0 0 0 0 7.0905 9.1344 -1.1779 C 0 0 0 0 0 0 7.1733 9.1735 2.0914 C 0 0 0 0 0 0 6.9312 9.7993 3.2809 C 0 0 0 0 0 0 5.6141 9.8606 3.9296 C 0 0 0 0 0 0 4.5043 9.3603 3.4989 N 0 0 0 0 0 0 5.6153 10.5635 5.1358 N 0 0 0 0 0 0 6.7446 11.1635 5.6784 C 0 0 0 0 0 0 7.9184 11.1452 5.1353 N 0 0 0 0 0 0 8.0965 10.4831 3.9153 C 0 0 0 0 0 0 9.2176 10.4843 3.4056 O 0 0 0 0 0 0 6.2703 11.9435 7.2268 S 0 0 0 0 0 0 4.6308 11.3590 6.9249 C 0 0 0 0 0 0 4.4813 10.6904 5.8403 N 0 0 0 0 0 0 3.2883 11.6900 8.0690 S 0 0 0 0 0 0 1.9089 10.8619 7.2238 C 0 0 0 0 0 0 0.6443 11.0242 8.0437 C 0 0 0 0 0 0 0.3120 10.0718 9.0305 C 0 0 0 0 0 0 -0.8612 10.2251 9.7948 C 0 0 0 0 0 0 -1.7047 11.3316 9.5771 C 0 0 0 0 0 0 -1.3738 12.2865 8.5963 C 0 0 0 0 0 0 -0.2008 12.1341 7.8315 C 0 0 0 0 0 0 2.6906 -2.6983 -1.3875 H 0 0 0 0 0 0 2.9019 -2.9203 0.3666 H 0 0 0 0 0 0 1.3032 -3.0351 -0.3592 H 0 0 0 0 0 0 4.6970 -1.7309 -0.5999 H 0 0 0 0 0 0 6.5121 -0.0799 -0.6152 H 0 0 0 0 0 0 6.0570 2.3044 -0.2675 H 0 0 0 0 0 0 1.8442 1.4297 0.1310 H 0 0 0 0 0 0 5.2871 4.1467 0.9531 H 0 0 0 0 0 0 5.0849 4.3544 -0.7920 H 0 0 0 0 0 0 3.1824 5.9411 -0.3718 H 0 0 0 0 0 0 3.3791 5.7291 1.3540 H 0 0 0 0 0 0 5.1472 7.0237 2.5516 H 0 0 0 0 0 0 4.5599 6.4420 -2.4171 H 0 0 0 0 0 0 5.8303 7.8082 -4.0711 H 0 0 0 0 0 0 7.4435 9.5264 -3.2755 H 0 0 0 0 0 0 7.7890 9.8844 -0.8398 H 0 0 0 0 0 0 8.1808 9.2183 1.7040 H 0 0 0 0 0 0 3.7700 9.5860 4.1555 H 0 0 0 0 0 0 1.7656 11.2927 6.2320 H 0 0 0 0 0 0 2.1324 9.8023 7.0932 H 0 0 0 0 0 0 0.9560 9.2224 9.2077 H 0 0 0 0 0 0 -1.1137 9.4947 10.5499 H 0 0 0 0 0 0 -2.6041 11.4494 10.1642 H 0 0 0 0 0 0 -2.0194 13.1372 8.4321 H 0 0 0 0 0 0 0.0480 12.8743 7.0845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 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 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 58 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03991304 > 56.7615 > 7.05739e-05 > 1 $$$$ ZINC03991315 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.2558 6.0779 0.5480 C 0 0 0 0 0 0 -0.2651 4.8370 0.0946 O 0 0 0 0 0 0 -1.4161 4.3619 0.6830 C 0 0 0 0 0 0 -1.8917 3.1137 0.2357 C 0 0 0 0 0 0 -3.0615 2.5492 0.7796 C 0 0 0 0 0 0 -3.7834 3.2326 1.7818 C 0 0 0 0 0 0 -3.3078 4.4798 2.2380 C 0 0 0 0 0 0 -2.1359 5.0432 1.6954 C 0 0 0 0 0 0 -5.0103 2.6744 2.3535 C 0 0 0 0 0 0 -5.2830 2.7171 3.6654 N 0 0 0 0 0 0 -6.5183 2.1074 3.8391 N 0 0 0 0 0 0 -6.9220 1.7424 2.6203 C 0 0 0 0 0 0 -6.0166 2.0749 1.6876 N 0 0 0 0 0 0 -6.1244 1.8686 0.2944 C 0 0 0 0 0 0 -6.2293 2.9711 -0.5783 C 0 0 0 0 0 0 -6.3239 2.7669 -1.9686 C 0 0 0 0 0 0 -6.3170 1.4542 -2.5034 C 0 0 0 0 0 0 -6.2128 0.3604 -1.6213 C 0 0 0 0 0 0 -6.1141 0.5605 -0.2319 C 0 0 0 0 0 0 -6.4059 1.1631 -3.8463 O 0 0 0 0 0 0 -6.5132 2.2438 -4.7613 C 0 0 0 0 0 0 -8.4492 0.9424 2.2527 S 0 0 0 0 0 0 -8.8969 0.3884 3.9298 C 0 0 0 0 0 0 -10.0432 -0.6193 3.9511 C 0 0 0 0 0 0 -10.8707 -0.5889 4.8599 O 0 0 0 0 0 0 -10.0718 -1.5229 2.9606 N 0 0 0 0 0 0 -11.0193 -2.4804 2.8261 N 0 0 0 0 0 0 -10.9638 -3.3417 1.8685 C 0 0 0 0 0 0 -9.9744 -3.5399 0.8060 C 0 0 0 0 0 0 -10.0705 -4.5097 -0.1291 C 0 0 0 0 0 0 -11.0765 -5.5775 -0.2548 C 0 0 0 0 0 0 -11.3737 -6.4490 0.8174 C 0 0 0 0 0 0 -12.3386 -7.4636 0.6653 C 0 0 0 0 0 0 -13.0088 -7.6199 -0.5627 C 0 0 0 0 0 0 -12.7082 -6.7643 -1.6394 C 0 0 0 0 0 0 -11.7426 -5.7504 -1.4859 C 0 0 0 0 0 0 -8.3667 -2.3755 0.6138 Br 0 0 0 0 0 0 0.5109 6.0400 1.6080 H 0 0 0 0 0 0 1.1684 6.3074 -0.0020 H 0 0 0 0 0 0 -0.4476 6.8931 0.3735 H 0 0 0 0 0 0 -1.3480 2.5830 -0.5322 H 0 0 0 0 0 0 -3.3966 1.5861 0.4243 H 0 0 0 0 0 0 -3.8471 5.0073 3.0122 H 0 0 0 0 0 0 -1.8106 5.9994 2.0755 H 0 0 0 0 0 0 -6.2350 3.9780 -0.1861 H 0 0 0 0 0 0 -6.4011 3.6357 -2.6039 H 0 0 0 0 0 0 -6.2104 -0.6445 -2.0178 H 0 0 0 0 0 0 -6.0360 -0.2945 0.4243 H 0 0 0 0 0 0 -7.4143 2.8314 -4.5805 H 0 0 0 0 0 0 -5.6398 2.8956 -4.7129 H 0 0 0 0 0 0 -6.5747 1.8510 -5.7761 H 0 0 0 0 0 0 -8.0345 -0.0813 4.4035 H 0 0 0 0 0 0 -9.1632 1.2554 4.5356 H 0 0 0 0 0 0 -9.3655 -1.4871 2.2343 H 0 0 0 0 0 0 -11.7843 -4.0553 1.8122 H 0 0 0 0 0 0 -9.2940 -4.5424 -0.8802 H 0 0 0 0 0 0 -10.8550 -6.3534 1.7606 H 0 0 0 0 0 0 -12.5610 -8.1263 1.4894 H 0 0 0 0 0 0 -13.7484 -8.3991 -0.6806 H 0 0 0 0 0 0 -13.2176 -6.8863 -2.5845 H 0 0 0 0 0 0 -11.5198 -5.0992 -2.3192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 22 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 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 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 1 0 0 0 23 24 1 0 0 0 23 52 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 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 37 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC03991315 > 33.2087 > 0.000106889 > 1 $$$$ ZINC03991546 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 5.5926 -1.4081 -0.0293 C 0 0 0 0 0 0 4.0780 -1.3710 -0.0011 C 0 0 0 0 0 0 3.4395 -2.0003 -0.9382 N 0 0 0 0 0 0 2.0461 -1.9152 -1.0339 C 0 0 0 0 0 0 1.2970 -3.1150 -1.0942 C 0 0 0 0 0 0 -0.1101 -3.0880 -1.2049 C 0 0 0 0 0 0 -0.7516 -1.8384 -1.2588 C 0 0 0 0 0 0 -0.0282 -0.6540 -1.2118 C 0 0 0 0 0 0 1.3749 -0.6688 -1.1181 C 0 0 0 0 0 0 -0.9293 0.5561 -1.2857 C 0 0 2 0 0 0 -0.8152 1.1154 -0.3539 H 0 0 0 0 0 0 -2.3637 -0.0428 -1.3944 C 0 0 1 0 0 0 -2.8653 0.2833 -2.3068 H 0 0 0 0 0 0 -2.2275 -1.5895 -1.3916 C 0 0 0 0 0 0 -3.1403 0.3731 -0.2874 O 0 0 0 0 0 0 -0.6249 1.4249 -2.4146 N 0 0 0 0 0 0 0.3576 2.3304 -2.4541 C 0 0 0 0 0 0 1.0450 2.6339 -1.4809 O 0 0 0 0 0 0 0.5201 3.0338 -3.7696 C 0 0 0 0 0 0 0.3558 2.3442 -4.9920 C 0 0 0 0 0 0 0.5265 3.0187 -6.2173 C 0 0 0 0 0 0 0.8737 4.3876 -6.2525 C 0 0 0 0 0 0 1.0531 5.0646 -5.0257 C 0 0 0 0 0 0 0.8843 4.3957 -3.7976 C 0 0 0 0 0 0 1.0534 5.0896 -7.5378 C 0 0 0 0 0 0 2.1227 5.9947 -7.7254 C 0 0 0 0 0 0 2.2974 6.6658 -8.9515 C 0 0 0 0 0 0 1.4000 6.4404 -10.0114 C 0 0 0 0 0 0 0.3301 5.5428 -9.8406 C 0 0 0 0 0 0 0.1610 4.8736 -8.6125 C 0 0 0 0 0 0 3.5777 -0.6335 1.0732 N 0 0 0 0 0 0 3.9768 0.7535 1.2796 C 0 0 0 0 0 0 2.5254 -1.1399 1.9508 C 0 0 0 0 0 0 2.8894 -1.1283 3.4258 C 0 0 0 0 0 0 4.0571 -1.7823 3.8743 C 0 0 0 0 0 0 4.3935 -1.7704 5.2424 C 0 0 0 0 0 0 3.5641 -1.1075 6.1663 C 0 0 0 0 0 0 2.3973 -0.4568 5.7230 C 0 0 0 0 0 0 2.0587 -0.4673 4.3552 C 0 0 0 0 0 0 3.8880 -1.0962 7.4804 F 0 0 0 0 0 0 6.0013 -1.4573 0.9803 H 0 0 0 0 0 0 5.9460 -2.2819 -0.5778 H 0 0 0 0 0 0 5.9816 -0.5171 -0.5218 H 0 0 0 0 0 0 1.8090 -4.0656 -1.0532 H 0 0 0 0 0 0 -0.6743 -4.0080 -1.2490 H 0 0 0 0 0 0 1.9296 0.2577 -1.0938 H 0 0 0 0 0 0 -2.5881 -2.0235 -2.3247 H 0 0 0 0 0 0 -2.7574 -2.0620 -0.5636 H 0 0 0 0 0 0 -4.0110 0.0142 -0.3654 H 0 0 0 0 0 0 -1.1602 1.3008 -3.2557 H 0 0 0 0 0 0 0.1185 1.2903 -5.0017 H 0 0 0 0 0 0 0.4078 2.4719 -7.1414 H 0 0 0 0 0 0 1.3189 6.1117 -5.0212 H 0 0 0 0 0 0 1.0323 4.9310 -2.8698 H 0 0 0 0 0 0 2.8257 6.1711 -6.9243 H 0 0 0 0 0 0 3.1223 7.3520 -9.0782 H 0 0 0 0 0 0 1.5321 6.9545 -10.9525 H 0 0 0 0 0 0 -0.3629 5.3681 -10.6506 H 0 0 0 0 0 0 -0.6703 4.1944 -8.4939 H 0 0 0 0 0 0 3.1832 1.3222 1.7654 H 0 0 0 0 0 0 4.8650 0.8024 1.9098 H 0 0 0 0 0 0 4.1987 1.2434 0.3302 H 0 0 0 0 0 0 1.6195 -0.5553 1.7854 H 0 0 0 0 0 0 2.2748 -2.1674 1.6819 H 0 0 0 0 0 0 4.6966 -2.2937 3.1694 H 0 0 0 0 0 0 5.2867 -2.2692 5.5879 H 0 0 0 0 0 0 1.7644 0.0497 6.4364 H 0 0 0 0 0 0 1.1613 0.0355 4.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 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 44 1 0 0 0 6 7 1 0 0 0 6 45 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 46 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 49 1 0 0 0 16 17 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 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 30 59 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 M END > ZINC03991546 > 10_R_16_12_8_11 > 12_R_15_10_14_13 > 6.30481 > 7.44556e-05 > 1 > 10_R_16_12_8_11 > 12_R_15_10_14_13 $$$$ ZINC03991925 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.9459 5.5097 -1.4145 C 0 0 0 0 0 0 3.5117 5.7671 -0.0107 C 0 0 0 0 0 0 2.4919 5.6918 1.0330 N 0 0 0 0 0 0 1.4562 6.5299 1.2887 C 0 0 0 0 0 0 0.7138 6.1307 2.3264 N 0 0 0 0 0 0 1.3001 4.9882 2.7979 N 0 0 0 0 0 0 2.3453 4.7640 2.0040 C 0 0 0 0 0 0 3.4158 3.3665 2.1730 S 0 0 0 0 0 0 3.0231 2.8257 3.8794 C 0 0 0 0 0 0 1.8473 1.8492 3.9943 C 0 0 0 0 0 0 1.9748 0.8086 4.6369 O 0 0 0 0 0 0 0.7191 2.1942 3.3620 N 0 0 0 0 0 0 -0.4434 1.4956 3.3536 N 0 0 0 0 0 0 -1.2613 1.6949 2.3765 C 0 0 0 0 0 0 -0.9167 2.3885 1.1204 C 0 0 0 0 0 0 0.1904 1.9591 0.3568 C 0 0 0 0 0 0 0.5092 2.5998 -0.8526 C 0 0 0 0 0 0 -0.2735 3.6770 -1.3071 C 0 0 0 0 0 0 -1.3852 4.1248 -0.5509 C 0 0 0 0 0 0 -1.6989 3.4670 0.6572 C 0 0 0 0 0 0 -2.1937 5.1781 -0.9179 O 0 0 0 0 0 0 -1.9447 5.8219 -2.1633 C 0 0 0 0 0 0 -2.8503 7.0181 -2.3991 C 0 0 0 0 0 0 -2.5951 7.8748 -3.4908 C 0 0 0 0 0 0 -3.4103 9.0011 -3.7169 C 0 0 0 0 0 0 -4.4882 9.2745 -2.8533 C 0 0 0 0 0 0 -4.7515 8.4200 -1.7655 C 0 0 0 0 0 0 -3.9362 7.2938 -1.5393 C 0 0 0 0 0 0 1.1131 7.7360 0.5371 C 0 0 0 0 0 0 2.0722 8.7370 0.2679 C 0 0 0 0 0 0 1.7165 9.8841 -0.4692 C 0 0 0 0 0 0 0.3949 10.0463 -0.9319 C 0 0 0 0 0 0 -0.5715 9.0633 -0.6418 C 0 0 0 0 0 0 -0.2126 7.9149 0.0891 C 0 0 0 0 0 0 0.0071 11.2801 -1.7198 C 0 0 0 0 0 0 2.1523 6.2131 -1.6685 H 0 0 0 0 0 0 3.7268 5.6095 -2.1688 H 0 0 0 0 0 0 2.5427 4.5014 -1.4946 H 0 0 0 0 0 0 3.9910 6.7428 0.0316 H 0 0 0 0 0 0 4.3036 5.0484 0.1974 H 0 0 0 0 0 0 2.8515 3.6848 4.5280 H 0 0 0 0 0 0 3.9071 2.3242 4.2733 H 0 0 0 0 0 0 0.6988 3.0731 2.8571 H 0 0 0 0 0 0 -2.2747 1.3027 2.4671 H 0 0 0 0 0 0 0.7932 1.1281 0.6982 H 0 0 0 0 0 0 1.3542 2.2597 -1.4337 H 0 0 0 0 0 0 0.0026 4.1407 -2.2415 H 0 0 0 0 0 0 -2.5453 3.8064 1.2370 H 0 0 0 0 0 0 -0.9151 6.1815 -2.1996 H 0 0 0 0 0 0 -2.0855 5.1145 -2.9818 H 0 0 0 0 0 0 -1.7665 7.6731 -4.1540 H 0 0 0 0 0 0 -3.2089 9.6553 -4.5529 H 0 0 0 0 0 0 -5.1149 10.1378 -3.0258 H 0 0 0 0 0 0 -5.5791 8.6274 -1.1025 H 0 0 0 0 0 0 -4.1460 6.6471 -0.6993 H 0 0 0 0 0 0 3.0803 8.6418 0.6404 H 0 0 0 0 0 0 2.4592 10.6434 -0.6684 H 0 0 0 0 0 0 -1.5930 9.1859 -0.9740 H 0 0 0 0 0 0 -0.9608 7.1674 0.3135 H 0 0 0 0 0 0 0.8385 11.6278 -2.3334 H 0 0 0 0 0 0 -0.8352 11.0713 -2.3806 H 0 0 0 0 0 0 -0.2807 12.0837 -1.0415 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 39 1 0 0 0 2 40 1 0 0 0 3 7 1 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 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 41 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 12 43 1 0 0 0 13 14 2 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 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 21 1 0 0 0 20 48 1 0 0 0 21 22 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 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC03991925 > 23.7918 > 0.000123666 > 1 $$$$ ZINC03991977 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 0.5403 -5.6561 2.6615 C 0 0 0 0 0 0 0.9724 -6.6329 1.7264 O 0 0 0 0 0 0 2.2787 -7.0676 1.7916 C 0 0 0 0 0 0 3.1246 -6.8388 2.9042 C 0 0 0 0 0 0 4.4603 -7.2871 2.8916 C 0 0 0 0 0 0 4.9508 -7.9942 1.7767 C 0 0 0 0 0 0 4.1149 -8.2326 0.6709 C 0 0 0 0 0 0 2.7808 -7.7588 0.6663 C 0 0 0 0 0 0 1.9249 -7.9245 -0.3988 O 0 0 0 0 0 0 2.4923 -8.1215 -1.6848 C 0 0 0 0 0 0 1.4392 -7.9582 -2.7617 C 0 0 0 0 0 0 1.4898 -6.8655 -3.6527 C 0 0 0 0 0 0 0.4949 -6.7104 -4.6379 C 0 0 0 0 0 0 -0.5508 -7.6487 -4.7379 C 0 0 0 0 0 0 -0.6036 -8.7410 -3.8503 C 0 0 0 0 0 0 0.3890 -8.8937 -2.8624 C 0 0 0 0 0 0 5.3539 -6.9496 4.0107 C 0 0 0 0 0 0 6.2089 -5.9851 3.9735 N 0 0 0 0 0 0 6.3111 -5.2693 2.8249 N 0 0 0 0 0 0 6.8068 -4.0289 2.7264 C 0 0 0 0 0 0 7.3439 -3.4173 3.6453 O 0 0 0 0 0 0 6.5834 -3.3446 1.3810 C 0 0 0 0 0 0 5.1430 -3.1309 1.1652 N 0 0 0 0 0 0 4.5550 -2.0062 1.8003 C 0 0 0 0 0 0 3.3012 -1.6593 1.7024 N 0 0 0 0 0 0 2.5582 -2.5089 0.9121 C 0 0 0 0 0 0 2.9940 -3.6233 0.2484 C 0 0 0 0 0 0 4.4279 -3.9745 0.3770 C 0 0 0 0 0 0 4.9103 -4.9834 -0.1431 O 0 0 0 0 0 0 1.9739 -4.3135 -0.4647 C 0 0 0 0 0 0 0.7494 -3.7057 -0.3426 C 0 0 0 0 0 0 0.8509 -2.2672 0.6534 S 0 0 0 0 0 0 -0.5327 -4.1326 -0.8964 C 0 0 0 0 0 0 -0.7812 -5.5041 -1.1225 C 0 0 0 0 0 0 -2.0024 -5.9357 -1.6743 C 0 0 0 0 0 0 -2.9956 -4.9963 -2.0069 C 0 0 0 0 0 0 -2.7625 -3.6261 -1.7853 C 0 0 0 0 0 0 -1.5380 -3.1985 -1.2347 C 0 0 0 0 0 0 0.4624 -6.0745 3.6654 H 0 0 0 0 0 0 1.2074 -4.7930 2.6791 H 0 0 0 0 0 0 -0.4483 -5.2988 2.3732 H 0 0 0 0 0 0 2.7708 -6.2979 3.7687 H 0 0 0 0 0 0 5.9751 -8.3397 1.7578 H 0 0 0 0 0 0 4.5203 -8.7713 -0.1715 H 0 0 0 0 0 0 3.3036 -7.4118 -1.8582 H 0 0 0 0 0 0 2.9087 -9.1268 -1.7597 H 0 0 0 0 0 0 2.2831 -6.1361 -3.5761 H 0 0 0 0 0 0 0.5307 -5.8677 -5.3130 H 0 0 0 0 0 0 -1.3152 -7.5266 -5.4916 H 0 0 0 0 0 0 -1.4084 -9.4580 -3.9225 H 0 0 0 0 0 0 0.3412 -9.7238 -2.1724 H 0 0 0 0 0 0 5.2649 -7.5348 4.9266 H 0 0 0 0 0 0 5.8507 -5.6747 2.0192 H 0 0 0 0 0 0 7.0421 -3.9438 0.5925 H 0 0 0 0 0 0 7.1191 -2.3937 1.3690 H 0 0 0 0 0 0 5.2558 -1.4260 2.4041 H 0 0 0 0 0 0 2.1704 -5.2204 -1.0170 H 0 0 0 0 0 0 -0.0328 -6.2400 -0.8662 H 0 0 0 0 0 0 -2.1692 -6.9896 -1.8433 H 0 0 0 0 0 0 -3.9325 -5.3266 -2.4316 H 0 0 0 0 0 0 -3.5208 -2.9007 -2.0410 H 0 0 0 0 0 0 -1.3724 -2.1424 -1.0828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 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 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03991977 > 2.65619 > 0.000128594 > 1 $$$$ ZINC03991983 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.6545 5.5157 1.6710 C 0 0 0 0 0 0 -4.4804 5.8071 0.9288 O 0 0 0 0 0 0 -3.6275 4.7718 0.6050 C 0 0 0 0 0 0 -3.8580 3.4221 0.9718 C 0 0 0 0 0 0 -2.9409 2.4106 0.6230 C 0 0 0 0 0 0 -1.8028 2.7484 -0.1398 C 0 0 0 0 0 0 -1.5585 4.0841 -0.5017 C 0 0 0 0 0 0 -2.4637 5.1068 -0.1246 C 0 0 0 0 0 0 -2.2824 6.4387 -0.4313 O 0 0 0 0 0 0 -1.0669 6.8301 -1.0529 C 0 0 0 0 0 0 -0.9931 8.3309 -1.2642 C 0 0 0 0 0 0 0.2471 8.9986 -1.1807 C 0 0 0 0 0 0 0.3207 10.3881 -1.4010 C 0 0 0 0 0 0 -0.8454 11.1152 -1.7096 C 0 0 0 0 0 0 -2.0847 10.4521 -1.7984 C 0 0 0 0 0 0 -2.1577 9.0626 -1.5787 C 0 0 0 0 0 0 -3.2066 1.0231 1.0528 C 0 0 0 0 0 0 -2.3537 0.2187 1.5916 N 0 0 0 0 0 0 -1.1101 0.6667 1.8955 N 0 0 0 0 0 0 -0.1009 -0.1097 2.3099 C 0 0 0 0 0 0 -0.1961 -1.3130 2.5386 O 0 0 0 0 0 0 1.2524 0.5785 2.4452 C 0 0 0 0 0 0 2.0136 0.4082 1.1988 N 0 0 0 0 0 0 2.6829 -0.8263 1.0128 C 0 0 0 0 0 0 3.4308 -1.1253 -0.0108 N 0 0 0 0 0 0 3.5086 -0.1185 -0.9466 C 0 0 0 0 0 0 2.9170 1.1201 -0.9109 C 0 0 0 0 0 0 2.0771 1.4150 0.2902 C 0 0 0 0 0 0 1.4583 2.4719 0.4369 O 0 0 0 0 0 0 3.1948 1.9232 -2.0708 C 0 0 0 0 0 0 3.9956 1.2533 -2.9614 C 0 0 0 0 0 0 4.4308 -0.3376 -2.4055 S 0 0 0 0 0 0 2.6806 3.2763 -2.2798 C 0 0 0 0 0 0 1.8231 3.5365 -3.3689 C 0 0 0 0 0 0 1.3664 4.8455 -3.6178 C 0 0 0 0 0 0 1.7718 5.9028 -2.7812 C 0 0 0 0 0 0 2.6207 5.6479 -1.6868 C 0 0 0 0 0 0 3.0762 4.3380 -1.4392 C 0 0 0 0 0 0 -5.4147 5.0940 2.6480 H 0 0 0 0 0 0 -6.2101 6.4383 1.8389 H 0 0 0 0 0 0 -6.3092 4.8313 1.1299 H 0 0 0 0 0 0 -4.7315 3.1440 1.5411 H 0 0 0 0 0 0 -1.1028 1.9864 -0.4529 H 0 0 0 0 0 0 -0.6627 4.2937 -1.0679 H 0 0 0 0 0 0 -0.2184 6.5136 -0.4436 H 0 0 0 0 0 0 -0.9828 6.3531 -2.0300 H 0 0 0 0 0 0 1.1451 8.4471 -0.9436 H 0 0 0 0 0 0 1.2714 10.8968 -1.3324 H 0 0 0 0 0 0 -0.7900 12.1812 -1.8772 H 0 0 0 0 0 0 -2.9807 11.0079 -2.0341 H 0 0 0 0 0 0 -3.1100 8.5556 -1.6464 H 0 0 0 0 0 0 -4.2234 0.6543 0.9127 H 0 0 0 0 0 0 -0.9402 1.6458 1.7053 H 0 0 0 0 0 0 1.1184 1.6260 2.7215 H 0 0 0 0 0 0 1.7885 0.1308 3.2838 H 0 0 0 0 0 0 2.5241 -1.5407 1.8231 H 0 0 0 0 0 0 4.3640 1.6074 -3.9129 H 0 0 0 0 0 0 1.5210 2.7292 -4.0204 H 0 0 0 0 0 0 0.7132 5.0396 -4.4563 H 0 0 0 0 0 0 1.4298 6.9085 -2.9805 H 0 0 0 0 0 0 2.9314 6.4564 -1.0413 H 0 0 0 0 0 0 3.7367 4.1475 -0.6058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 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 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 19 20 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 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC03991983 > 8.34927 > 8.44644e-05 > 1 $$$$ ZINC03991984 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -6.4749 9.9100 1.9209 C 0 0 0 0 0 0 -5.1120 9.4617 1.4357 C 0 0 0 0 0 0 -4.9347 8.1574 0.9304 C 0 0 0 0 0 0 -3.6674 7.7426 0.4779 C 0 0 0 0 0 0 -2.5684 8.6242 0.5328 C 0 0 0 0 0 0 -2.7492 9.9321 1.0289 C 0 0 0 0 0 0 -4.0168 10.3489 1.4807 C 0 0 0 0 0 0 -1.2112 8.1694 0.0316 C 0 0 0 0 0 0 -0.9074 6.8592 0.4888 O 0 0 0 0 0 0 0.2454 6.2545 0.0420 C 0 0 0 0 0 0 0.4751 4.9362 0.4766 C 0 0 0 0 0 0 1.6166 4.2279 0.0614 C 0 0 0 0 0 0 2.5438 4.8205 -0.8234 C 0 0 0 0 0 0 2.3349 6.1522 -1.2386 C 0 0 0 0 0 0 1.1955 6.8657 -0.8132 C 0 0 0 0 0 0 3.7298 4.0853 -1.3071 C 0 0 0 0 0 0 3.7377 2.8813 -1.7720 N 0 0 0 0 0 0 2.5625 2.2294 -1.9606 N 0 0 0 0 0 0 2.4487 0.9336 -2.2818 C 0 0 0 0 0 0 3.3966 0.1729 -2.4603 O 0 0 0 0 0 0 1.0249 0.3978 -2.3730 C 0 0 0 0 0 0 0.5953 -0.0841 -1.0521 N 0 0 0 0 0 0 0.9803 -1.3951 -0.6836 C 0 0 0 0 0 0 0.6288 -1.9956 0.4176 N 0 0 0 0 0 0 -0.1466 -1.2152 1.2463 C 0 0 0 0 0 0 -0.5823 0.0708 1.0391 C 0 0 0 0 0 0 -0.1760 0.6992 -0.2562 C 0 0 0 0 0 0 -0.4814 1.8495 -0.5758 O 0 0 0 0 0 0 -1.3381 0.6066 2.1411 C 0 0 0 0 0 0 -1.4658 -0.3145 3.1507 C 0 0 0 0 0 0 -0.6795 -1.8238 2.7863 S 0 0 0 0 0 0 -1.8764 1.9675 2.1956 C 0 0 0 0 0 0 -1.4756 2.8287 3.2390 C 0 0 0 0 0 0 -1.9933 4.1361 3.3239 C 0 0 0 0 0 0 -2.9191 4.5896 2.3654 C 0 0 0 0 0 0 -3.3318 3.7321 1.3274 C 0 0 0 0 0 0 -2.8175 2.4226 1.2476 C 0 0 0 0 0 0 -6.3816 10.6561 2.7106 H 0 0 0 0 0 0 -7.0414 10.3480 1.0989 H 0 0 0 0 0 0 -7.0423 9.0687 2.3199 H 0 0 0 0 0 0 -5.7675 7.4704 0.8867 H 0 0 0 0 0 0 -3.5329 6.7422 0.0916 H 0 0 0 0 0 0 -1.9166 10.6191 1.0682 H 0 0 0 0 0 0 -4.1438 11.3521 1.8616 H 0 0 0 0 0 0 -0.4428 8.8657 0.3712 H 0 0 0 0 0 0 -1.2341 8.1954 -1.0589 H 0 0 0 0 0 0 -0.2400 4.4565 1.1287 H 0 0 0 0 0 0 1.7660 3.2208 0.4235 H 0 0 0 0 0 0 3.0410 6.6300 -1.9028 H 0 0 0 0 0 0 1.0689 7.8782 -1.1643 H 0 0 0 0 0 0 4.6814 4.6170 -1.2744 H 0 0 0 0 0 0 1.7273 2.7731 -1.7809 H 0 0 0 0 0 0 1.0032 -0.4126 -3.1035 H 0 0 0 0 0 0 0.3618 1.1628 -2.7813 H 0 0 0 0 0 0 1.6142 -1.8921 -1.4207 H 0 0 0 0 0 0 -1.9797 -0.1922 4.0926 H 0 0 0 0 0 0 -0.7613 2.4875 3.9743 H 0 0 0 0 0 0 -1.6748 4.7947 4.1189 H 0 0 0 0 0 0 -3.3067 5.5968 2.4248 H 0 0 0 0 0 0 -4.0403 4.0791 0.5898 H 0 0 0 0 0 0 -3.1369 1.7699 0.4486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 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 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 49 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 18 19 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 53 1 0 0 0 21 54 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC03991984 > 3.60224 > 8.80006e-05 > 1 $$$$ ZINC03991986 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -5.8545 5.4537 1.3131 C 0 0 0 0 0 0 -4.6034 5.8276 0.7564 O 0 0 0 0 0 0 -3.7194 4.8341 0.3878 C 0 0 0 0 0 0 -3.9846 3.4508 0.5459 C 0 0 0 0 0 0 -3.0333 2.4836 0.1651 C 0 0 0 0 0 0 -1.8192 2.9049 -0.4179 C 0 0 0 0 0 0 -1.5427 4.2743 -0.5759 C 0 0 0 0 0 0 -2.4867 5.2486 -0.1670 C 0 0 0 0 0 0 -2.2809 6.6074 -0.2777 O 0 0 0 0 0 0 -1.0288 7.0667 -0.7619 C 0 0 0 0 0 0 -1.0175 8.5978 -0.6943 C 0 0 0 0 0 0 0.2861 9.1827 -1.2036 C 0 0 0 0 0 0 1.4118 9.2443 -0.3553 C 0 0 0 0 0 0 2.6299 9.7649 -0.8336 C 0 0 0 0 0 0 2.7259 10.2279 -2.1601 C 0 0 0 0 0 0 1.6026 10.1726 -3.0077 C 0 0 0 0 0 0 0.3841 9.6516 -2.5307 C 0 0 0 0 0 0 -3.3433 1.0555 0.3744 C 0 0 0 0 0 0 -2.5647 0.1818 0.9171 N 0 0 0 0 0 0 -1.3729 0.5751 1.4306 N 0 0 0 0 0 0 -0.4405 -0.2559 1.9138 C 0 0 0 0 0 0 -0.5756 -1.4729 2.0146 O 0 0 0 0 0 0 0.8820 0.3909 2.3076 C 0 0 0 0 0 0 1.8125 0.3192 1.1721 N 0 0 0 0 0 0 2.5174 -0.8953 0.9872 C 0 0 0 0 0 0 3.4083 -1.1097 0.0614 N 0 0 0 0 0 0 3.6012 -0.0328 -0.7746 C 0 0 0 0 0 0 2.9899 1.1958 -0.7291 C 0 0 0 0 0 0 1.9891 1.3949 0.3632 C 0 0 0 0 0 0 1.3429 2.4359 0.5058 O 0 0 0 0 0 0 3.4077 2.0850 -1.7781 C 0 0 0 0 0 0 4.3374 1.4921 -2.5948 C 0 0 0 0 0 0 4.7216 -0.1326 -2.1020 S 0 0 0 0 0 0 2.8935 3.4418 -1.9580 C 0 0 0 0 0 0 2.1616 3.7614 -3.1205 C 0 0 0 0 0 0 1.7034 5.0762 -3.3330 C 0 0 0 0 0 0 1.9823 6.0788 -2.3851 C 0 0 0 0 0 0 2.7057 5.7644 -1.2191 C 0 0 0 0 0 0 3.1628 4.4489 -1.0074 C 0 0 0 0 0 0 -6.4405 4.8566 0.6132 H 0 0 0 0 0 0 -5.7274 4.9014 2.2450 H 0 0 0 0 0 0 -6.4286 6.3521 1.5393 H 0 0 0 0 0 0 -4.9130 3.1100 0.9777 H 0 0 0 0 0 0 -1.0866 2.1819 -0.7491 H 0 0 0 0 0 0 -0.5928 4.5476 -1.0124 H 0 0 0 0 0 0 -0.2144 6.6663 -0.1556 H 0 0 0 0 0 0 -0.8833 6.7391 -1.7924 H 0 0 0 0 0 0 -1.8494 8.9989 -1.2743 H 0 0 0 0 0 0 -1.1778 8.9234 0.3341 H 0 0 0 0 0 0 1.3462 8.8870 0.6625 H 0 0 0 0 0 0 3.4912 9.8090 -0.1828 H 0 0 0 0 0 0 3.6605 10.6272 -2.5268 H 0 0 0 0 0 0 1.6759 10.5295 -4.0249 H 0 0 0 0 0 0 -0.4717 9.6087 -3.1893 H 0 0 0 0 0 0 -4.3295 0.7174 0.0541 H 0 0 0 0 0 0 -1.1707 1.5640 1.3593 H 0 0 0 0 0 0 0.7163 1.4120 2.6561 H 0 0 0 0 0 0 1.2870 -0.1409 3.1702 H 0 0 0 0 0 0 2.2537 -1.6723 1.7075 H 0 0 0 0 0 0 4.8254 1.9204 -3.4578 H 0 0 0 0 0 0 1.9571 2.9958 -3.8549 H 0 0 0 0 0 0 1.1477 5.3182 -4.2273 H 0 0 0 0 0 0 1.6455 7.0914 -2.5529 H 0 0 0 0 0 0 2.9169 6.5358 -0.4929 H 0 0 0 0 0 0 3.7264 4.2128 -0.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03991986 > 4.15079 > 8.81853e-05 > 1 $$$$ ZINC03991999 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.5990 -8.5216 0.3284 C 0 0 0 0 0 0 3.6852 -7.1964 -0.1729 O 0 0 0 0 0 0 2.5184 -6.5539 -0.5337 C 0 0 0 0 0 0 1.2224 -7.0806 -0.3041 C 0 0 0 0 0 0 0.0625 -6.3667 -0.6763 C 0 0 0 0 0 0 0.2086 -5.1008 -1.2868 C 0 0 0 0 0 0 1.4885 -4.5670 -1.5203 C 0 0 0 0 0 0 2.6400 -5.2948 -1.1639 C 0 0 0 0 0 0 3.8776 -4.7449 -1.3822 O 0 0 0 0 0 0 4.6238 -5.1698 -2.4314 C 0 0 0 0 0 0 4.2144 -5.9742 -3.2723 O 0 0 0 0 0 0 5.9881 -4.5383 -2.4530 C 0 0 0 0 0 0 6.5303 -4.0669 -1.2292 C 0 0 0 0 0 0 7.8072 -3.4797 -1.1707 C 0 0 0 0 0 0 8.5727 -3.3526 -2.3400 C 0 0 0 0 0 0 8.0569 -3.8114 -3.5636 C 0 0 0 0 0 0 6.7745 -4.4001 -3.6389 C 0 0 0 0 0 0 6.3038 -4.8462 -5.0199 C 0 0 0 0 0 0 6.6752 -6.3065 -5.3207 C 0 0 0 0 0 0 6.1685 -6.7517 -6.6785 C 0 0 0 0 0 0 7.0236 -6.7393 -7.8004 C 0 0 0 0 0 0 6.5422 -7.1492 -9.0592 C 0 0 0 0 0 0 5.2056 -7.5710 -9.2001 C 0 0 0 0 0 0 4.3498 -7.5824 -8.0815 C 0 0 0 0 0 0 4.8304 -7.1733 -6.8226 C 0 0 0 0 0 0 -1.2475 -7.0008 -0.4319 C 0 0 0 0 0 0 -2.4017 -6.8489 -1.1215 C 0 0 0 0 0 0 -2.5100 -6.0339 -2.2880 C 0 0 0 0 0 0 -2.6602 -5.3763 -3.2299 N 0 0 0 0 0 0 -3.6023 -7.5588 -0.6768 C 0 0 0 0 0 0 -3.6494 -8.2907 0.3122 O 0 0 0 0 0 0 -4.6928 -7.3605 -1.4370 N 0 0 0 0 0 0 -5.9816 -7.9836 -1.1771 C 0 0 0 0 0 0 -7.0184 -7.4672 -2.1510 C 0 0 0 0 0 0 -7.6800 -8.2356 -3.0290 C 0 0 0 0 0 0 4.6043 -8.9058 0.5009 H 0 0 0 0 0 0 3.0667 -8.5539 1.2798 H 0 0 0 0 0 0 3.1102 -9.1874 -0.3843 H 0 0 0 0 0 0 1.0966 -8.0448 0.1637 H 0 0 0 0 0 0 -0.6465 -4.5047 -1.5659 H 0 0 0 0 0 0 1.5889 -3.5955 -1.9816 H 0 0 0 0 0 0 5.9763 -4.1629 -0.3061 H 0 0 0 0 0 0 8.2001 -3.1317 -0.2263 H 0 0 0 0 0 0 9.5548 -2.9043 -2.2994 H 0 0 0 0 0 0 8.6572 -3.7060 -4.4561 H 0 0 0 0 0 0 6.7594 -4.2028 -5.7737 H 0 0 0 0 0 0 5.2326 -4.6835 -5.1345 H 0 0 0 0 0 0 6.2633 -6.9700 -4.5598 H 0 0 0 0 0 0 7.7574 -6.4330 -5.2755 H 0 0 0 0 0 0 8.0494 -6.4154 -7.7004 H 0 0 0 0 0 0 7.1985 -7.1396 -9.9172 H 0 0 0 0 0 0 4.8366 -7.8848 -10.1656 H 0 0 0 0 0 0 3.3240 -7.9040 -8.1877 H 0 0 0 0 0 0 4.1702 -7.1800 -5.9658 H 0 0 0 0 0 0 -1.2638 -7.6539 0.4307 H 0 0 0 0 0 0 -4.6338 -6.7708 -2.2555 H 0 0 0 0 0 0 -5.8884 -9.0686 -1.2560 H 0 0 0 0 0 0 -6.3072 -7.7610 -0.1590 H 0 0 0 0 0 0 -7.2291 -6.4071 -2.1150 H 0 0 0 0 0 0 -8.4137 -7.8103 -3.6986 H 0 0 0 0 0 0 -7.5008 -9.2994 -3.0941 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 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 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 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 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 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 3 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03991999 > 28.8459 > 6.54832e-05 > 1 $$$$ ZINC03992000 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 3.7241 -8.3678 -0.3552 C 0 0 0 0 0 0 3.7710 -6.9503 -0.4103 O 0 0 0 0 0 0 2.5846 -6.2630 -0.5664 C 0 0 0 0 0 0 1.3053 -6.8612 -0.4424 C 0 0 0 0 0 0 0.1258 -6.1009 -0.5914 C 0 0 0 0 0 0 0.2312 -4.7180 -0.8528 C 0 0 0 0 0 0 1.4938 -4.1120 -0.9795 C 0 0 0 0 0 0 2.6670 -4.8810 -0.8541 C 0 0 0 0 0 0 3.8877 -4.2630 -0.9563 O 0 0 0 0 0 0 4.6238 -4.4107 -2.0854 C 0 0 0 0 0 0 4.2227 -5.0136 -3.0838 O 0 0 0 0 0 0 5.9683 -3.7461 -1.9790 C 0 0 0 0 0 0 6.5245 -3.5566 -0.6873 C 0 0 0 0 0 0 7.7849 -2.9570 -0.5125 C 0 0 0 0 0 0 8.5193 -2.5339 -1.6311 C 0 0 0 0 0 0 7.9888 -2.7100 -2.9201 C 0 0 0 0 0 0 6.7225 -3.3073 -3.1114 C 0 0 0 0 0 0 6.2321 -3.4323 -4.5508 C 0 0 0 0 0 0 6.6383 -4.7677 -5.1932 C 0 0 0 0 0 0 6.1096 -4.8996 -6.6080 C 0 0 0 0 0 0 6.9370 -4.6045 -7.7118 C 0 0 0 0 0 0 6.4347 -4.7247 -9.0224 C 0 0 0 0 0 0 5.1049 -5.1385 -9.2330 C 0 0 0 0 0 0 4.2766 -5.4319 -8.1322 C 0 0 0 0 0 0 4.7781 -5.3126 -6.8217 C 0 0 0 0 0 0 -1.1755 -6.7805 -0.4424 C 0 0 0 0 0 0 -2.3197 -6.6757 -1.1593 C 0 0 0 0 0 0 -3.4578 -7.4143 -0.7199 C 0 0 0 0 0 0 -4.4007 -7.9784 -0.3547 N 0 0 0 0 0 0 -2.4743 -5.8785 -2.3797 C 0 0 0 0 0 0 -1.5536 -5.4828 -3.0914 O 0 0 0 0 0 0 -3.7497 -5.6067 -2.7056 N 0 0 0 0 0 0 -4.1358 -4.8344 -3.8768 C 0 0 0 0 0 0 -5.6427 -4.8095 -4.0135 C 0 0 0 0 0 0 -6.3871 -3.6943 -3.9755 C 0 0 0 0 0 0 4.7410 -8.7599 -0.3436 H 0 0 0 0 0 0 3.2274 -8.7145 0.5517 H 0 0 0 0 0 0 3.2200 -8.7856 -1.2279 H 0 0 0 0 0 0 1.2077 -7.9139 -0.2284 H 0 0 0 0 0 0 -0.6547 -4.1099 -0.9611 H 0 0 0 0 0 0 1.5630 -3.0540 -1.1840 H 0 0 0 0 0 0 5.9945 -3.8850 0.1955 H 0 0 0 0 0 0 8.1893 -2.8272 0.4809 H 0 0 0 0 0 0 9.4887 -2.0750 -1.5018 H 0 0 0 0 0 0 8.5648 -2.3784 -3.7722 H 0 0 0 0 0 0 6.6502 -2.6148 -5.1393 H 0 0 0 0 0 0 5.1541 -3.2840 -4.6057 H 0 0 0 0 0 0 6.2654 -5.6049 -4.6026 H 0 0 0 0 0 0 7.7245 -4.8641 -5.1985 H 0 0 0 0 0 0 7.9575 -4.2849 -7.5580 H 0 0 0 0 0 0 7.0699 -4.4989 -9.8665 H 0 0 0 0 0 0 4.7197 -5.2303 -10.2381 H 0 0 0 0 0 0 3.2558 -5.7480 -8.2909 H 0 0 0 0 0 0 4.1386 -5.5355 -5.9781 H 0 0 0 0 0 0 -1.2177 -7.4424 0.4110 H 0 0 0 0 0 0 -4.4997 -5.9320 -2.1129 H 0 0 0 0 0 0 -3.7408 -3.8198 -3.7955 H 0 0 0 0 0 0 -3.7040 -5.2772 -4.7766 H 0 0 0 0 0 0 -6.1301 -5.7641 -4.1578 H 0 0 0 0 0 0 -5.9377 -2.7213 -3.8370 H 0 0 0 0 0 0 -7.4614 -3.7384 -4.0832 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 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 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 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 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 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 3 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC03992000 > 34.6886 > 5.82843e-05 > 1 $$$$ ZINC03992020 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.7649 10.4500 0.3634 C 0 0 0 0 0 0 5.0512 9.1446 0.7350 C 0 0 0 0 0 0 3.7515 8.9366 -0.0568 C 0 0 0 0 0 0 3.0353 7.6324 0.3121 C 0 0 0 0 0 0 1.8539 7.5343 -0.4696 O 0 0 0 0 0 0 1.0517 6.4263 -0.3055 C 0 0 0 0 0 0 -0.1078 6.3557 -1.1018 C 0 0 0 0 0 0 -0.9851 5.2585 -1.0032 C 0 0 0 0 0 0 -0.7170 4.2046 -0.1042 C 0 0 0 0 0 0 0.4390 4.2761 0.7019 C 0 0 0 0 0 0 1.3181 5.3728 0.6036 C 0 0 0 0 0 0 -1.6302 3.0582 -0.0143 C 0 0 0 0 0 0 -1.3309 1.6626 0.0945 C 0 0 0 0 0 0 -2.5713 1.0835 0.1730 C 0 0 0 0 0 0 -3.5254 2.0773 0.0960 N 0 0 0 0 0 0 -2.9347 3.2838 -0.0317 N 0 0 0 0 0 0 -4.9411 1.9555 0.1246 C 0 0 0 0 0 0 -5.5522 0.7627 0.5780 C 0 0 0 0 0 0 -6.9561 0.6435 0.6017 C 0 0 0 0 0 0 -7.7634 1.7143 0.1742 C 0 0 0 0 0 0 -7.1658 2.9067 -0.2751 C 0 0 0 0 0 0 -5.7625 3.0269 -0.2987 C 0 0 0 0 0 0 -0.0232 1.0484 0.1241 C 0 0 0 0 0 0 0.3088 -0.2272 0.4345 C 0 0 0 0 0 0 -0.6576 -1.2058 0.8139 C 0 0 0 0 0 0 -1.4174 -2.0283 1.1114 N 0 0 0 0 0 0 1.7132 -0.6437 0.3909 C 0 0 0 0 0 0 2.6488 0.0943 0.0836 O 0 0 0 0 0 0 1.9339 -1.9259 0.7203 N 0 0 0 0 0 0 3.2522 -2.5411 0.7378 C 0 0 0 0 0 0 3.1573 -4.0060 1.0074 C 0 0 0 0 0 0 2.2311 -4.9670 0.7036 C 0 0 0 0 0 0 2.7179 -6.1831 1.2583 C 0 0 0 0 0 0 3.9042 -5.8742 1.8605 C 0 0 0 0 0 0 4.1845 -4.5503 1.7168 O 0 0 0 0 0 0 6.0338 10.4667 -0.6933 H 0 0 0 0 0 0 5.1331 11.3164 0.5618 H 0 0 0 0 0 0 6.6823 10.5703 0.9403 H 0 0 0 0 0 0 4.8322 9.1463 1.8036 H 0 0 0 0 0 0 5.7246 8.3044 0.5600 H 0 0 0 0 0 0 3.9689 8.9338 -1.1257 H 0 0 0 0 0 0 3.0767 9.7755 0.1175 H 0 0 0 0 0 0 2.7857 7.6351 1.3744 H 0 0 0 0 0 0 3.6903 6.7820 0.1149 H 0 0 0 0 0 0 -0.3259 7.1542 -1.7956 H 0 0 0 0 0 0 -1.8710 5.2229 -1.6209 H 0 0 0 0 0 0 0.6532 3.4896 1.4100 H 0 0 0 0 0 0 2.1894 5.3821 1.2400 H 0 0 0 0 0 0 -2.8645 0.0493 0.2575 H 0 0 0 0 0 0 -4.9594 -0.0704 0.9226 H 0 0 0 0 0 0 -7.4142 -0.2703 0.9518 H 0 0 0 0 0 0 -8.8400 1.6229 0.1936 H 0 0 0 0 0 0 -7.7818 3.7321 -0.6014 H 0 0 0 0 0 0 -5.3180 3.9485 -0.6463 H 0 0 0 0 0 0 0.7977 1.6959 -0.1542 H 0 0 0 0 0 0 1.1680 -2.5253 0.9913 H 0 0 0 0 0 0 3.7507 -2.3779 -0.2193 H 0 0 0 0 0 0 3.8662 -2.0577 1.4998 H 0 0 0 0 0 0 1.3168 -4.8177 0.1475 H 0 0 0 0 0 0 2.2596 -7.1611 1.2214 H 0 0 0 0 0 0 4.6402 -6.4455 2.4086 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 12 16 2 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 49 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 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 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 3 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 M END > ZINC03992020 > 17.8545 > 9.68276e-05 > 1 $$$$ ZINC03992696 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.5443 -3.0096 -3.1631 C 0 0 0 0 0 0 6.9335 -1.8163 -3.6313 O 0 0 0 0 0 0 6.2036 -1.0654 -2.7365 C 0 0 0 0 0 0 5.6075 0.1112 -3.2275 C 0 0 0 0 0 0 4.8434 0.9395 -2.3837 C 0 0 0 0 0 0 4.6571 0.6087 -1.0257 C 0 0 0 0 0 0 5.2554 -0.5718 -0.5290 C 0 0 0 0 0 0 6.0200 -1.4012 -1.3732 C 0 0 0 0 0 0 3.8500 1.5093 -0.1837 C 0 0 0 0 0 0 3.5958 1.3627 1.1320 C 0 0 0 0 0 0 2.7742 2.3341 1.8291 C 0 0 0 0 0 0 2.2315 3.3166 1.3261 O 0 0 0 0 0 0 2.6109 2.0249 3.1173 N 0 0 0 0 0 0 1.9049 2.8644 4.0798 C 0 0 0 0 0 0 0.5409 2.2521 4.3717 C 0 0 0 0 0 0 0.3322 1.6994 5.4480 O 0 0 0 0 0 0 -0.3530 2.3287 3.3760 N 0 0 0 0 0 0 -1.6016 1.7994 3.4277 N 0 0 0 0 0 0 -2.4028 1.8970 2.4190 C 0 0 0 0 0 0 -2.2415 2.5438 1.1095 C 0 0 0 0 0 0 -1.1904 3.2888 0.5324 C 0 0 0 0 0 0 -1.3600 3.7877 -0.7783 C 0 0 0 0 0 0 -2.5587 3.5515 -1.4918 C 0 0 0 0 0 0 -3.6086 2.8125 -0.9055 C 0 0 0 0 0 0 -3.4191 2.3186 0.3996 C 0 0 0 0 0 0 -4.3127 1.5706 1.1893 N 0 0 0 0 0 0 -3.7679 1.3106 2.3936 C 0 0 0 0 0 0 -4.3069 0.7005 3.3186 O 0 0 0 0 0 0 -5.6529 1.1717 0.7636 C 0 0 0 0 0 0 -6.6888 2.2535 1.1047 C 0 0 0 0 0 0 -8.0791 1.8701 0.6385 C 0 0 0 0 0 0 -8.5694 2.3386 -0.5986 C 0 0 0 0 0 0 -9.8597 1.9745 -1.0305 C 0 0 0 0 0 0 -10.6628 1.1408 -0.2283 C 0 0 0 0 0 0 -10.1749 0.6704 1.0063 C 0 0 0 0 0 0 -8.8850 1.0341 1.4391 C 0 0 0 0 0 0 8.0797 -3.4856 -3.9845 H 0 0 0 0 0 0 8.2682 -2.8035 -2.3736 H 0 0 0 0 0 0 6.8020 -3.7205 -2.7978 H 0 0 0 0 0 0 5.7397 0.3801 -4.2652 H 0 0 0 0 0 0 4.3998 1.8362 -2.7914 H 0 0 0 0 0 0 5.1398 -0.8648 0.5022 H 0 0 0 0 0 0 6.4559 -2.2920 -0.9485 H 0 0 0 0 0 0 3.4290 2.3653 -0.6952 H 0 0 0 0 0 0 4.0005 0.5232 1.6744 H 0 0 0 0 0 0 3.0119 1.1712 3.4737 H 0 0 0 0 0 0 1.7888 3.8955 3.7407 H 0 0 0 0 0 0 2.4824 2.9050 5.0040 H 0 0 0 0 0 0 -0.0752 2.7654 2.5094 H 0 0 0 0 0 0 -0.2705 3.4957 1.0531 H 0 0 0 0 0 0 -0.5654 4.3584 -1.2387 H 0 0 0 0 0 0 -2.6724 3.9429 -2.4931 H 0 0 0 0 0 0 -4.5260 2.6385 -1.4493 H 0 0 0 0 0 0 -5.6562 0.9639 -0.3062 H 0 0 0 0 0 0 -5.9261 0.2329 1.2495 H 0 0 0 0 0 0 -6.7118 2.4225 2.1826 H 0 0 0 0 0 0 -6.4067 3.2048 0.6518 H 0 0 0 0 0 0 -7.9599 2.9777 -1.2208 H 0 0 0 0 0 0 -10.2342 2.3349 -1.9776 H 0 0 0 0 0 0 -11.6525 0.8616 -0.5595 H 0 0 0 0 0 0 -10.7894 0.0300 1.6222 H 0 0 0 0 0 0 -8.5149 0.6677 2.3866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992696 > 26.9102 > 9.55679e-05 > 1 $$$$ ZINC03992697 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.6463 3.2790 0.5196 C 0 0 0 0 0 0 2.9132 2.4683 -0.3865 O 0 0 0 0 0 0 1.5631 2.3073 -0.1644 C 0 0 0 0 0 0 0.8475 1.5419 -1.1047 C 0 0 0 0 0 0 -0.5364 1.3279 -0.9577 C 0 0 0 0 0 0 -1.2372 1.8744 0.1366 C 0 0 0 0 0 0 -0.5208 2.6381 1.0838 C 0 0 0 0 0 0 0.8631 2.8558 0.9376 C 0 0 0 0 0 0 -2.6874 1.6183 0.2410 C 0 0 0 0 0 0 -3.7014 2.4086 0.6611 C 0 0 0 0 0 0 -3.5888 3.8106 1.0295 C 0 0 0 0 0 0 -2.7399 4.6064 0.6370 O 0 0 0 0 0 0 -4.5835 4.1787 1.8395 N 0 0 0 0 0 0 -4.8851 5.5491 2.2333 C 0 0 0 0 0 0 -6.3463 5.8494 1.9037 C 0 0 0 0 0 0 -7.1697 4.9315 1.8835 O 0 0 0 0 0 0 -6.6633 7.1279 1.6672 N 0 0 0 0 0 0 -7.9144 7.5628 1.3560 N 0 0 0 0 0 0 -8.1072 8.8224 1.1435 C 0 0 0 0 0 0 -9.3705 9.4483 0.7963 C 0 0 0 0 0 0 -10.6503 8.8947 0.6124 C 0 0 0 0 0 0 -11.7076 9.7723 0.2805 C 0 0 0 0 0 0 -11.4746 11.1633 0.1415 C 0 0 0 0 0 0 -10.1815 11.7026 0.3297 C 0 0 0 0 0 0 -9.1406 10.8124 0.6566 C 0 0 0 0 0 0 -7.7783 11.0845 0.8961 N 0 0 0 0 0 0 -7.1239 9.9448 1.2000 C 0 0 0 0 0 0 -5.9287 9.8318 1.4911 O 0 0 0 0 0 0 -7.1852 12.4190 0.8525 C 0 0 0 0 0 0 -7.2801 13.1139 2.2191 C 0 0 0 0 0 0 -6.6955 14.5117 2.1824 C 0 0 0 0 0 0 -5.3060 14.6991 2.3365 C 0 0 0 0 0 0 -4.7590 15.9963 2.2961 C 0 0 0 0 0 0 -5.5989 17.1098 2.1010 C 0 0 0 0 0 0 -6.9865 16.9255 1.9455 C 0 0 0 0 0 0 -7.5346 15.6286 1.9854 C 0 0 0 0 0 0 3.2604 4.2991 0.5438 H 0 0 0 0 0 0 3.6323 2.8624 1.5276 H 0 0 0 0 0 0 4.6865 3.3280 0.1979 H 0 0 0 0 0 0 1.3678 1.1188 -1.9510 H 0 0 0 0 0 0 -1.0610 0.7431 -1.6988 H 0 0 0 0 0 0 -1.0277 3.0646 1.9360 H 0 0 0 0 0 0 1.3619 3.4503 1.6867 H 0 0 0 0 0 0 -2.9665 0.6121 -0.0347 H 0 0 0 0 0 0 -4.6830 1.9589 0.6909 H 0 0 0 0 0 0 -5.3131 3.5123 2.0474 H 0 0 0 0 0 0 -4.7301 5.6568 3.3066 H 0 0 0 0 0 0 -4.2366 6.2732 1.7360 H 0 0 0 0 0 0 -5.9518 7.8552 1.6970 H 0 0 0 0 0 0 -10.8157 7.8321 0.7235 H 0 0 0 0 0 0 -12.7032 9.3783 0.1324 H 0 0 0 0 0 0 -12.2956 11.8195 -0.1116 H 0 0 0 0 0 0 -10.0076 12.7639 0.2246 H 0 0 0 0 0 0 -6.1398 12.3446 0.5467 H 0 0 0 0 0 0 -7.6780 13.0175 0.0863 H 0 0 0 0 0 0 -8.3196 13.1673 2.5456 H 0 0 0 0 0 0 -6.7516 12.5302 2.9745 H 0 0 0 0 0 0 -4.6551 13.8488 2.4839 H 0 0 0 0 0 0 -3.6942 16.1367 2.4144 H 0 0 0 0 0 0 -5.1786 18.1046 2.0703 H 0 0 0 0 0 0 -7.6304 17.7799 1.7954 H 0 0 0 0 0 0 -8.6000 15.4970 1.8639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992697 > 27.5871 > 6.93666e-05 > 1 $$$$ ZINC03992698 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.8149 -3.8484 -0.8915 C 0 0 0 0 0 0 -9.7846 -2.4927 -1.3123 O 0 0 0 0 0 0 -8.6973 -1.7260 -0.9550 C 0 0 0 0 0 0 -8.6909 -0.3863 -1.3867 C 0 0 0 0 0 0 -7.6197 0.4697 -1.0676 C 0 0 0 0 0 0 -6.5271 0.0040 -0.3076 C 0 0 0 0 0 0 -6.5308 -1.3405 0.1283 C 0 0 0 0 0 0 -7.6024 -2.1978 -0.1910 C 0 0 0 0 0 0 -5.4319 0.9399 0.0027 C 0 0 0 0 0 0 -4.3350 0.6740 0.7399 C 0 0 0 0 0 0 -3.3332 1.7014 0.9586 C 0 0 0 0 0 0 -3.3658 2.8451 0.5088 O 0 0 0 0 0 0 -2.3305 1.2608 1.7211 N 0 0 0 0 0 0 -1.0936 1.9850 1.9839 C 0 0 0 0 0 0 0.0905 1.0906 1.6210 C 0 0 0 0 0 0 -0.0258 -0.1351 1.6901 O 0 0 0 0 0 0 1.2230 1.7032 1.2560 N 0 0 0 0 0 0 2.3639 1.0550 0.8965 N 0 0 0 0 0 0 3.3997 1.7478 0.5559 C 0 0 0 0 0 0 4.6840 1.2169 0.1350 C 0 0 0 0 0 0 5.1257 -0.1101 -0.0135 C 0 0 0 0 0 0 6.4515 -0.3187 -0.4573 C 0 0 0 0 0 0 7.2990 0.7809 -0.7419 C 0 0 0 0 0 0 6.8384 2.1084 -0.5871 C 0 0 0 0 0 0 5.5160 2.2961 -0.1411 C 0 0 0 0 0 0 4.8170 3.4979 0.0923 N 0 0 0 0 0 0 3.5587 3.2314 0.4987 C 0 0 0 0 0 0 2.6788 4.0539 0.7732 O 0 0 0 0 0 0 5.3806 4.8306 -0.1100 C 0 0 0 0 0 0 5.1729 5.3078 -1.5552 C 0 0 0 0 0 0 5.7785 6.6775 -1.7882 C 0 0 0 0 0 0 5.0429 7.8376 -1.4681 C 0 0 0 0 0 0 5.6057 9.1116 -1.6774 C 0 0 0 0 0 0 6.9055 9.2296 -2.2065 C 0 0 0 0 0 0 7.6428 8.0729 -2.5258 C 0 0 0 0 0 0 7.0809 6.7984 -2.3166 C 0 0 0 0 0 0 -10.7311 -4.3162 -1.2514 H 0 0 0 0 0 0 -8.9748 -4.4115 -1.3004 H 0 0 0 0 0 0 -9.8095 -3.9282 0.1964 H 0 0 0 0 0 0 -9.5193 -0.0120 -1.9701 H 0 0 0 0 0 0 -7.6441 1.4930 -1.4131 H 0 0 0 0 0 0 -5.7156 -1.7392 0.7108 H 0 0 0 0 0 0 -7.5588 -3.2157 0.1637 H 0 0 0 0 0 0 -5.5388 1.9331 -0.4142 H 0 0 0 0 0 0 -4.1924 -0.3032 1.1723 H 0 0 0 0 0 0 -2.3063 0.2844 1.9775 H 0 0 0 0 0 0 -1.0422 2.2361 3.0432 H 0 0 0 0 0 0 -1.0375 2.9206 1.4238 H 0 0 0 0 0 0 1.2757 2.7189 1.2133 H 0 0 0 0 0 0 4.4684 -0.9406 0.2037 H 0 0 0 0 0 0 6.8213 -1.3267 -0.5822 H 0 0 0 0 0 0 8.3094 0.6022 -1.0820 H 0 0 0 0 0 0 7.4863 2.9447 -0.8072 H 0 0 0 0 0 0 4.9145 5.5343 0.5824 H 0 0 0 0 0 0 6.4415 4.8246 0.1399 H 0 0 0 0 0 0 5.6124 4.5969 -2.2562 H 0 0 0 0 0 0 4.1075 5.3481 -1.7879 H 0 0 0 0 0 0 4.0455 7.7545 -1.0597 H 0 0 0 0 0 0 5.0396 9.9984 -1.4318 H 0 0 0 0 0 0 7.3365 10.2073 -2.3674 H 0 0 0 0 0 0 8.6399 8.1640 -2.9318 H 0 0 0 0 0 0 7.6542 5.9167 -2.5638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992698 > 19.4112 > 5.13583e-05 > 1 $$$$ ZINC03992758 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.6615 -0.5084 2.1482 C 0 0 0 0 0 0 3.8073 0.9030 2.0502 O 0 0 0 0 0 0 3.0719 1.6960 2.9087 C 0 0 0 0 0 0 2.2270 1.1751 3.9221 C 0 0 0 0 0 0 1.5264 2.0360 4.7873 C 0 0 0 0 0 0 1.6515 3.4287 4.6466 C 0 0 0 0 0 0 2.4757 3.9560 3.6365 C 0 0 0 0 0 0 3.1759 3.1018 2.7597 C 0 0 0 0 0 0 4.0952 3.7151 1.7851 C 0 0 0 0 0 0 3.9443 3.8459 0.4485 C 0 0 0 0 0 0 2.7972 3.3660 -0.2954 C 0 0 0 0 0 0 2.0044 4.0763 -0.9057 O 0 0 0 0 0 0 2.6785 2.0394 -0.2501 N 0 0 0 0 0 0 1.6921 1.2418 -0.9716 C 0 0 0 0 0 0 0.6919 0.6541 0.0179 C 0 0 0 0 0 0 0.5206 -0.5606 0.0793 O 0 0 0 0 0 0 0.0843 1.5400 0.8169 N 0 0 0 0 0 0 -0.7192 1.2184 1.8590 N 0 0 0 0 0 0 -1.1961 2.1513 2.6136 C 0 0 0 0 0 0 -1.0939 3.6149 2.5257 C 0 0 0 0 0 0 -0.5083 4.4790 1.5749 C 0 0 0 0 0 0 -0.5587 5.8707 1.8101 C 0 0 0 0 0 0 -1.1888 6.3854 2.9675 C 0 0 0 0 0 0 -1.7871 5.5163 3.9051 C 0 0 0 0 0 0 -1.7281 4.1321 3.6528 C 0 0 0 0 0 0 -2.2491 3.0787 4.4275 N 0 0 0 0 0 0 -1.9630 1.8916 3.8584 C 0 0 0 0 0 0 -2.2418 0.7814 4.3149 O 0 0 0 0 0 0 -2.9313 3.2583 5.7070 C 0 0 0 0 0 0 -1.9244 3.2887 6.8668 C 0 0 0 0 0 0 -2.6060 3.5078 8.2023 C 0 0 0 0 0 0 -2.6863 4.8027 8.7565 C 0 0 0 0 0 0 -3.3256 5.0020 9.9957 C 0 0 0 0 0 0 -3.8872 3.9087 10.6834 C 0 0 0 0 0 0 -3.8099 2.6155 10.1312 C 0 0 0 0 0 0 -3.1706 2.4150 8.8924 C 0 0 0 0 0 0 4.0024 -0.8775 3.1163 H 0 0 0 0 0 0 2.6279 -0.8186 1.9876 H 0 0 0 0 0 0 4.2691 -0.9877 1.3808 H 0 0 0 0 0 0 2.1003 0.1126 4.0650 H 0 0 0 0 0 0 0.8906 1.6216 5.5573 H 0 0 0 0 0 0 1.1179 4.0925 5.3117 H 0 0 0 0 0 0 2.5753 5.0276 3.5385 H 0 0 0 0 0 0 5.0044 4.1065 2.2169 H 0 0 0 0 0 0 4.7222 4.3441 -0.1108 H 0 0 0 0 0 0 3.3008 1.5433 0.3799 H 0 0 0 0 0 0 2.2035 0.4314 -1.4917 H 0 0 0 0 0 0 1.1601 1.8195 -1.7294 H 0 0 0 0 0 0 0.3264 2.5140 0.7142 H 0 0 0 0 0 0 -0.0300 4.1193 0.6789 H 0 0 0 0 0 0 -0.1115 6.5476 1.0953 H 0 0 0 0 0 0 -1.2187 7.4536 3.1308 H 0 0 0 0 0 0 -2.2739 5.9114 4.7851 H 0 0 0 0 0 0 -3.5214 4.1743 5.6882 H 0 0 0 0 0 0 -3.6457 2.4466 5.8578 H 0 0 0 0 0 0 -1.3691 2.3500 6.9044 H 0 0 0 0 0 0 -1.1857 4.0750 6.7069 H 0 0 0 0 0 0 -2.2598 5.6475 8.2355 H 0 0 0 0 0 0 -3.3859 5.9940 10.4193 H 0 0 0 0 0 0 -4.3778 4.0617 11.6337 H 0 0 0 0 0 0 -4.2418 1.7762 10.6571 H 0 0 0 0 0 0 -3.1175 1.4202 8.4724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992758 > 30.431 > 8.77415e-05 > 1 $$$$ ZINC03992759 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.3013 -1.1274 2.4723 C 0 0 0 0 0 0 3.0546 -0.3640 1.3008 O 0 0 0 0 0 0 2.1216 0.6530 1.3581 C 0 0 0 0 0 0 1.3847 0.9643 2.5294 C 0 0 0 0 0 0 0.4604 2.0248 2.5362 C 0 0 0 0 0 0 0.2617 2.7900 1.3751 C 0 0 0 0 0 0 0.9857 2.4907 0.2072 C 0 0 0 0 0 0 1.9081 1.4188 0.1831 C 0 0 0 0 0 0 2.6920 1.1168 -1.0299 C 0 0 0 0 0 0 2.8976 1.9424 -2.0756 C 0 0 0 0 0 0 3.6963 1.4944 -3.1988 C 0 0 0 0 0 0 4.0313 0.3345 -3.4269 O 0 0 0 0 0 0 4.1416 2.5127 -3.9374 N 0 0 0 0 0 0 5.0079 2.3664 -5.1059 C 0 0 0 0 0 0 6.4273 2.8100 -4.7584 C 0 0 0 0 0 0 6.9597 3.7123 -5.3983 O 0 0 0 0 0 0 6.9980 2.1992 -3.7082 N 0 0 0 0 0 0 8.2312 2.5028 -3.2261 N 0 0 0 0 0 0 8.6533 2.0051 -2.1106 C 0 0 0 0 0 0 8.0093 1.1128 -1.1364 C 0 0 0 0 0 0 6.7403 0.4978 -1.0951 C 0 0 0 0 0 0 6.4107 -0.2978 0.0243 C 0 0 0 0 0 0 7.3365 -0.4775 1.0786 C 0 0 0 0 0 0 8.6079 0.1340 1.0282 C 0 0 0 0 0 0 8.9167 0.9239 -0.0965 C 0 0 0 0 0 0 10.1019 1.6327 -0.3688 N 0 0 0 0 0 0 9.9938 2.2941 -1.5376 C 0 0 0 0 0 0 10.8493 3.0248 -2.0401 O 0 0 0 0 0 0 11.2627 1.6680 0.5186 C 0 0 0 0 0 0 11.1435 2.8064 1.5430 C 0 0 0 0 0 0 12.3226 2.8348 2.4949 C 0 0 0 0 0 0 12.2335 2.2112 3.7572 C 0 0 0 0 0 0 13.3342 2.2348 4.6360 C 0 0 0 0 0 0 14.5267 2.8802 4.2553 C 0 0 0 0 0 0 14.6187 3.5019 2.9949 C 0 0 0 0 0 0 13.5186 3.4791 2.1158 C 0 0 0 0 0 0 4.0653 -1.8748 2.2585 H 0 0 0 0 0 0 3.6721 -0.5020 3.2854 H 0 0 0 0 0 0 2.4056 -1.6569 2.7996 H 0 0 0 0 0 0 1.5113 0.4052 3.4433 H 0 0 0 0 0 0 -0.0949 2.2520 3.4348 H 0 0 0 0 0 0 -0.4473 3.6055 1.3787 H 0 0 0 0 0 0 0.8071 3.0871 -0.6738 H 0 0 0 0 0 0 3.1253 0.1258 -1.0656 H 0 0 0 0 0 0 2.4790 2.9367 -2.0775 H 0 0 0 0 0 0 3.8924 3.4541 -3.6755 H 0 0 0 0 0 0 5.0301 1.3462 -5.4935 H 0 0 0 0 0 0 4.6240 2.9950 -5.9101 H 0 0 0 0 0 0 6.4821 1.4761 -3.2297 H 0 0 0 0 0 0 6.0177 0.6147 -1.8820 H 0 0 0 0 0 0 5.4395 -0.7711 0.0751 H 0 0 0 0 0 0 7.0675 -1.0883 1.9288 H 0 0 0 0 0 0 9.3139 -0.0027 1.8347 H 0 0 0 0 0 0 11.3722 0.7090 1.0247 H 0 0 0 0 0 0 12.1711 1.7973 -0.0731 H 0 0 0 0 0 0 11.0816 3.7670 1.0286 H 0 0 0 0 0 0 10.2207 2.7061 2.1157 H 0 0 0 0 0 0 11.3231 1.7129 4.0569 H 0 0 0 0 0 0 13.2642 1.7577 5.6027 H 0 0 0 0 0 0 15.3710 2.8983 4.9291 H 0 0 0 0 0 0 15.5332 3.9963 2.7011 H 0 0 0 0 0 0 13.5962 3.9557 1.1485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992759 > 31.0014 > 9.43676e-05 > 1 $$$$ ZINC03992760 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.5531 -0.8428 3.2392 C 0 0 0 0 0 0 0.1540 -1.1461 2.0462 O 0 0 0 0 0 0 0.3871 -0.1287 1.1417 C 0 0 0 0 0 0 -0.1242 1.1851 1.3003 C 0 0 0 0 0 0 0.1437 2.1804 0.3425 C 0 0 0 0 0 0 0.9220 1.8754 -0.7865 C 0 0 0 0 0 0 1.4314 0.5754 -0.9537 C 0 0 0 0 0 0 1.1754 -0.4326 0.0034 C 0 0 0 0 0 0 1.7030 -1.8056 -0.1544 C 0 0 0 0 0 0 2.8931 -2.2555 -0.6139 C 0 0 0 0 0 0 4.0291 -1.4269 -0.9838 C 0 0 0 0 0 0 4.2765 -0.2949 -0.5768 O 0 0 0 0 0 0 4.8467 -2.0731 -1.8177 N 0 0 0 0 0 0 6.1676 -1.6129 -2.2263 C 0 0 0 0 0 0 7.1882 -2.7106 -1.9315 C 0 0 0 0 0 0 6.8351 -3.8921 -1.9397 O 0 0 0 0 0 0 8.4459 -2.3202 -1.6929 N 0 0 0 0 0 0 9.4714 -3.1683 -1.4100 N 0 0 0 0 0 0 10.6480 -2.6817 -1.1917 C 0 0 0 0 0 0 11.8426 -3.4423 -0.8712 C 0 0 0 0 0 0 12.0382 -4.8273 -0.7243 C 0 0 0 0 0 0 13.3401 -5.2806 -0.4117 C 0 0 0 0 0 0 14.4067 -4.3606 -0.2551 C 0 0 0 0 0 0 14.1920 -2.9715 -0.4061 C 0 0 0 0 0 0 12.8878 -2.5390 -0.7142 C 0 0 0 0 0 0 12.4086 -1.2287 -0.9170 N 0 0 0 0 0 0 11.0931 -1.2565 -1.2140 C 0 0 0 0 0 0 10.3723 -0.2882 -1.4760 O 0 0 0 0 0 0 13.2387 -0.0285 -0.8472 C 0 0 0 0 0 0 13.8729 0.2882 -2.2100 C 0 0 0 0 0 0 14.7614 1.5143 -2.1469 C 0 0 0 0 0 0 14.1964 2.8013 -2.2644 C 0 0 0 0 0 0 15.0186 3.9429 -2.1994 C 0 0 0 0 0 0 16.4078 3.8015 -2.0162 C 0 0 0 0 0 0 16.9746 2.5177 -1.8971 C 0 0 0 0 0 0 16.1531 1.3754 -1.9616 C 0 0 0 0 0 0 -0.0440 -0.0726 3.8203 H 0 0 0 0 0 0 -1.5740 -0.5230 3.0268 H 0 0 0 0 0 0 -0.6112 -1.7375 3.8590 H 0 0 0 0 0 0 -0.7274 1.4581 2.1516 H 0 0 0 0 0 0 -0.2477 3.1783 0.4751 H 0 0 0 0 0 0 1.1326 2.6360 -1.5241 H 0 0 0 0 0 0 2.0236 0.3565 -1.8291 H 0 0 0 0 0 0 0.9899 -2.5696 0.1180 H 0 0 0 0 0 0 3.0105 -3.3274 -0.6754 H 0 0 0 0 0 0 4.6506 -3.0386 -2.0386 H 0 0 0 0 0 0 6.1611 -1.4076 -3.2965 H 0 0 0 0 0 0 6.4579 -0.6904 -1.7194 H 0 0 0 0 0 0 8.6947 -1.3331 -1.6983 H 0 0 0 0 0 0 11.2167 -5.5192 -0.8484 H 0 0 0 0 0 0 13.5235 -6.3391 -0.2921 H 0 0 0 0 0 0 15.3960 -4.7256 -0.0173 H 0 0 0 0 0 0 15.0077 -2.2728 -0.2878 H 0 0 0 0 0 0 12.6322 0.8166 -0.5157 H 0 0 0 0 0 0 14.0110 -0.1569 -0.0888 H 0 0 0 0 0 0 14.4581 -0.5624 -2.5623 H 0 0 0 0 0 0 13.0946 0.4545 -2.9566 H 0 0 0 0 0 0 13.1306 2.9174 -2.4025 H 0 0 0 0 0 0 14.5829 4.9275 -2.2897 H 0 0 0 0 0 0 17.0380 4.6777 -1.9666 H 0 0 0 0 0 0 18.0402 2.4097 -1.7562 H 0 0 0 0 0 0 16.5967 0.3947 -1.8681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992760 > 32.0711 > 9.6974e-05 > 1 $$$$ ZINC03992761 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.0705 2.4871 -1.4453 C 0 0 0 0 0 0 -7.8831 1.9357 -0.8965 O 0 0 0 0 0 0 -7.8166 0.5719 -0.6905 C 0 0 0 0 0 0 -8.8852 -0.3080 -1.0011 C 0 0 0 0 0 0 -8.7706 -1.6900 -0.7671 C 0 0 0 0 0 0 -7.5875 -2.2114 -0.2192 C 0 0 0 0 0 0 -6.5211 -1.3495 0.0931 C 0 0 0 0 0 0 -6.6191 0.0432 -0.1405 C 0 0 0 0 0 0 -5.5059 0.9571 0.1982 C 0 0 0 0 0 0 -4.3809 0.6409 0.8720 C 0 0 0 0 0 0 -3.3648 1.6478 1.1197 C 0 0 0 0 0 0 -3.4002 2.8173 0.7425 O 0 0 0 0 0 0 -2.3415 1.1543 1.8201 N 0 0 0 0 0 0 -1.0912 1.8534 2.0870 C 0 0 0 0 0 0 0.0735 0.9777 1.6284 C 0 0 0 0 0 0 -0.0461 -0.2496 1.6319 O 0 0 0 0 0 0 1.1945 1.6069 1.2559 N 0 0 0 0 0 0 2.3172 0.9769 0.8158 N 0 0 0 0 0 0 3.3431 1.6847 0.4760 C 0 0 0 0 0 0 4.6069 1.1744 -0.0248 C 0 0 0 0 0 0 5.0344 -0.1433 -0.2672 C 0 0 0 0 0 0 6.3408 -0.3307 -0.7737 C 0 0 0 0 0 0 7.1832 0.7805 -1.0270 C 0 0 0 0 0 0 6.7370 2.0984 -0.7775 C 0 0 0 0 0 0 5.4341 2.2648 -0.2700 C 0 0 0 0 0 0 4.7519 3.4535 0.0599 N 0 0 0 0 0 0 3.5087 3.1685 0.4991 C 0 0 0 0 0 0 2.6454 3.9770 0.8555 O 0 0 0 0 0 0 5.3151 4.7936 -0.0865 C 0 0 0 0 0 0 5.0541 5.3553 -1.4921 C 0 0 0 0 0 0 5.6585 6.7338 -1.6687 C 0 0 0 0 0 0 4.9428 7.8762 -1.2537 C 0 0 0 0 0 0 5.5049 9.1580 -1.4105 C 0 0 0 0 0 0 6.7840 9.3017 -1.9818 C 0 0 0 0 0 0 7.5015 8.1627 -2.3959 C 0 0 0 0 0 0 6.9404 6.8802 -2.2393 C 0 0 0 0 0 0 -8.9531 3.5665 -1.5407 H 0 0 0 0 0 0 -9.2724 2.0892 -2.4407 H 0 0 0 0 0 0 -9.9304 2.3058 -0.7992 H 0 0 0 0 0 0 -9.8107 0.0528 -1.4213 H 0 0 0 0 0 0 -9.5917 -2.3492 -1.0082 H 0 0 0 0 0 0 -7.4957 -3.2727 -0.0389 H 0 0 0 0 0 0 -5.6247 -1.7834 0.5061 H 0 0 0 0 0 0 -5.6180 1.9774 -0.1442 H 0 0 0 0 0 0 -4.2255 -0.3621 1.2345 H 0 0 0 0 0 0 -2.3187 0.1642 2.0164 H 0 0 0 0 0 0 -1.0030 2.0355 3.1578 H 0 0 0 0 0 0 -1.0466 2.8228 1.5866 H 0 0 0 0 0 0 1.2503 2.6232 1.2692 H 0 0 0 0 0 0 4.3810 -0.9825 -0.0731 H 0 0 0 0 0 0 6.6993 -1.3311 -0.9713 H 0 0 0 0 0 0 8.1786 0.6180 -1.4161 H 0 0 0 0 0 0 7.3809 2.9436 -0.9738 H 0 0 0 0 0 0 4.8807 5.4574 0.6635 H 0 0 0 0 0 0 6.3850 4.7690 0.1207 H 0 0 0 0 0 0 5.4613 4.6848 -2.2501 H 0 0 0 0 0 0 3.9806 5.4132 -1.6798 H 0 0 0 0 0 0 3.9614 7.7732 -0.8124 H 0 0 0 0 0 0 4.9539 10.0311 -1.0921 H 0 0 0 0 0 0 7.2143 10.2853 -2.1023 H 0 0 0 0 0 0 8.4827 8.2733 -2.8342 H 0 0 0 0 0 0 7.4984 6.0122 -2.5591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 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 13 1 0 0 0 13 14 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 19 27 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 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 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03992761 > 24.4812 > 0.000114942 > 1 $$$$ ZINC03992860 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -5.2681 -1.1352 9.3237 C 0 0 0 0 0 0 -4.6730 -1.0639 8.0366 O 0 0 0 0 0 0 -3.3686 -1.4848 7.8996 C 0 0 0 0 0 0 -2.5783 -1.9939 8.9601 C 0 0 0 0 0 0 -1.2504 -2.4018 8.7286 C 0 0 0 0 0 0 -0.6923 -2.3085 7.4347 C 0 0 0 0 0 0 -1.4764 -1.8016 6.3755 C 0 0 0 0 0 0 -2.8029 -1.3947 6.6126 C 0 0 0 0 0 0 0.6556 -2.7198 7.1990 N 0 0 0 0 0 0 1.6238 -1.7521 7.1977 C 0 0 0 0 0 0 1.3444 -0.5808 7.4699 O 0 0 0 0 0 0 2.9897 -2.2082 6.8914 C 0 0 0 0 0 0 4.0610 -1.3711 6.8051 C 0 0 0 0 0 0 4.1164 0.1003 6.8613 C 0 0 0 0 0 0 4.9577 0.7227 7.8063 C 0 0 0 0 0 0 5.0607 2.1353 7.8734 C 0 0 0 0 0 0 4.3204 2.9198 6.9581 C 0 0 0 0 0 0 3.4836 2.3007 6.0058 C 0 0 0 0 0 0 3.3910 0.8990 5.9530 C 0 0 0 0 0 0 2.5826 3.2518 4.8801 Cl 0 0 0 0 0 0 4.3928 4.2887 6.9991 O 0 0 0 0 0 0 5.5669 4.8195 6.3988 C 0 0 0 0 0 0 5.5862 6.3438 6.3580 C 0 0 0 0 0 0 4.4777 7.0669 6.8543 C 0 0 0 0 0 0 4.4657 8.4731 6.8289 C 0 0 0 0 0 0 5.5644 9.1754 6.3047 C 0 0 0 0 0 0 6.6777 8.4728 5.8030 C 0 0 0 0 0 0 6.6973 7.0520 5.8247 C 0 0 0 0 0 0 7.8323 6.3796 5.3092 C 0 0 0 0 0 0 8.9211 7.1038 4.7865 C 0 0 0 0 0 0 8.8917 8.5098 4.7709 C 0 0 0 0 0 0 7.7713 9.1926 5.2784 C 0 0 0 0 0 0 5.8522 2.8017 8.7865 O 0 0 0 0 0 0 6.5044 2.0473 9.7964 C 0 0 0 0 0 0 3.1267 -3.6711 6.7043 C 0 0 0 0 0 0 2.1877 -4.5115 6.7556 N 0 0 0 0 0 0 0.8876 -4.0584 6.9954 C 0 0 0 0 0 0 -0.0336 -4.8728 7.0244 O 0 0 0 0 0 0 4.4105 -4.0980 6.4485 O 0 0 0 0 0 0 -4.7333 -0.5156 10.0449 H 0 0 0 0 0 0 -6.2918 -0.7655 9.2674 H 0 0 0 0 0 0 -5.3083 -2.1627 9.6878 H 0 0 0 0 0 0 -2.9671 -2.0827 9.9624 H 0 0 0 0 0 0 -0.6638 -2.7885 9.5487 H 0 0 0 0 0 0 -1.0670 -1.7199 5.3797 H 0 0 0 0 0 0 -3.3967 -1.0068 5.7982 H 0 0 0 0 0 0 5.0290 -1.7977 6.5888 H 0 0 0 0 0 0 5.5140 0.0928 8.4830 H 0 0 0 0 0 0 2.7482 0.4432 5.2148 H 0 0 0 0 0 0 6.4460 4.4785 6.9466 H 0 0 0 0 0 0 5.6491 4.4459 5.3765 H 0 0 0 0 0 0 3.6227 6.5454 7.2598 H 0 0 0 0 0 0 3.6111 9.0116 7.2119 H 0 0 0 0 0 0 5.5467 10.2554 6.2888 H 0 0 0 0 0 0 7.8900 5.3022 5.3038 H 0 0 0 0 0 0 9.7806 6.5783 4.3963 H 0 0 0 0 0 0 9.7271 9.0649 4.3695 H 0 0 0 0 0 0 7.7552 10.2726 5.2624 H 0 0 0 0 0 0 5.7905 1.4817 10.3968 H 0 0 0 0 0 0 7.2420 1.3659 9.3708 H 0 0 0 0 0 0 7.0322 2.7263 10.4661 H 0 0 0 0 0 0 4.3283 -5.0351 6.3448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 37 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 35 1 0 0 0 13 14 1 0 0 0 13 47 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 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 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 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 32 1 0 0 0 27 28 1 0 0 0 28 29 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 32 2 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 39 62 1 0 0 0 M END > ZINC03992860 > 43.2188 > 0.000101317 > 1 $$$$ ZINC03992876 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.6141 5.9496 2.8012 C 0 0 0 0 0 0 -3.9653 5.7921 2.1025 C 0 0 0 0 0 0 -3.9443 4.5758 1.3715 O 0 0 0 0 0 0 -5.0643 4.2112 0.6525 C 0 0 0 0 0 0 -6.2456 4.9927 0.5864 C 0 0 0 0 0 0 -7.3573 4.5622 -0.1658 C 0 0 0 0 0 0 -7.3061 3.3174 -0.8253 C 0 0 0 0 0 0 -6.1404 2.5336 -0.7729 C 0 0 0 0 0 0 -5.0170 2.9815 -0.0465 C 0 0 0 0 0 0 -3.8942 2.1947 -0.0026 O 0 0 0 0 0 0 -2.8237 2.6705 -0.8087 C 0 0 0 0 0 0 -1.6339 1.7177 -0.8531 C 0 0 0 0 0 0 -1.7063 0.4821 -0.1705 C 0 0 0 0 0 0 -0.6258 -0.4179 -0.1945 C 0 0 0 0 0 0 0.5430 -0.0932 -0.9042 C 0 0 0 0 0 0 0.6335 1.1323 -1.5933 C 0 0 0 0 0 0 -0.4540 2.0469 -1.5741 C 0 0 0 0 0 0 -0.3280 3.2681 -2.2805 C 0 0 0 0 0 0 0.8518 3.5717 -2.9869 C 0 0 0 0 0 0 1.9224 2.6598 -2.9983 C 0 0 0 0 0 0 1.8127 1.4421 -2.3025 C 0 0 0 0 0 0 -6.0964 1.0265 -1.6153 Cl 0 0 0 0 0 0 -8.5784 5.3823 -0.1883 C 0 0 0 0 0 0 -9.2319 5.9569 -1.2357 C 0 0 0 0 0 0 -8.8046 5.9900 -2.6584 C 0 0 0 0 0 0 -9.4612 6.5002 -3.6080 N 0 0 0 0 0 0 -10.6984 7.0912 -3.3386 C 0 0 0 0 0 0 -11.3528 7.5629 -4.2670 O 0 0 0 0 0 0 -11.1644 7.1440 -2.0480 N 0 0 0 0 0 0 -10.5126 6.6221 -0.9650 C 0 0 0 0 0 0 -10.9871 6.7086 0.1741 O 0 0 0 0 0 0 -12.4154 7.7932 -1.8186 C 0 0 0 0 0 0 -13.6222 7.0656 -1.9102 C 0 0 0 0 0 0 -14.8556 7.7059 -1.6821 C 0 0 0 0 0 0 -14.9000 9.0848 -1.3581 C 0 0 0 0 0 0 -13.6906 9.8019 -1.2688 C 0 0 0 0 0 0 -12.4551 9.1672 -1.4963 C 0 0 0 0 0 0 -16.0596 9.7891 -1.1195 O 0 0 0 0 0 0 -17.2953 9.0960 -1.2129 C 0 0 0 0 0 0 -7.5721 5.4417 -2.9163 O 0 0 0 0 0 0 -2.4290 5.1185 3.4821 H 0 0 0 0 0 0 -1.8004 5.9740 2.0760 H 0 0 0 0 0 0 -2.5771 6.8727 3.3797 H 0 0 0 0 0 0 -4.1324 6.6375 1.4332 H 0 0 0 0 0 0 -4.7640 5.7773 2.8457 H 0 0 0 0 0 0 -6.3200 5.9352 1.1068 H 0 0 0 0 0 0 -8.1578 2.9602 -1.3848 H 0 0 0 0 0 0 -2.4768 3.6333 -0.4327 H 0 0 0 0 0 0 -3.1809 2.8237 -1.8286 H 0 0 0 0 0 0 -2.5965 0.2133 0.3796 H 0 0 0 0 0 0 -0.6958 -1.3583 0.3324 H 0 0 0 0 0 0 1.3681 -0.7903 -0.9176 H 0 0 0 0 0 0 -1.1282 3.9917 -2.2950 H 0 0 0 0 0 0 0.9350 4.5069 -3.5214 H 0 0 0 0 0 0 2.8274 2.8930 -3.5404 H 0 0 0 0 0 0 2.6388 0.7461 -2.3162 H 0 0 0 0 0 0 -9.0355 5.4532 0.7897 H 0 0 0 0 0 0 -13.6079 6.0145 -2.1576 H 0 0 0 0 0 0 -15.7545 7.1151 -1.7627 H 0 0 0 0 0 0 -13.7143 10.8532 -1.0229 H 0 0 0 0 0 0 -11.5426 9.7398 -1.4221 H 0 0 0 0 0 0 -17.3539 8.2859 -0.4847 H 0 0 0 0 0 0 -18.1117 9.7869 -1.0030 H 0 0 0 0 0 0 -17.4526 8.6948 -2.2150 H 0 0 0 0 0 0 -7.4529 5.5578 -3.8474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 47 1 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 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03992876 > 40.7901 > 8.09488e-05 > 1 $$$$ ZINC03992877 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -12.9195 2.7703 1.0677 C 0 0 0 0 0 0 -11.7449 1.8166 0.8446 C 0 0 0 0 0 0 -10.5595 2.5913 0.7538 O 0 0 0 0 0 0 -9.3629 1.9503 0.5057 C 0 0 0 0 0 0 -9.2277 0.5415 0.4183 C 0 0 0 0 0 0 -7.9789 -0.0520 0.1424 C 0 0 0 0 0 0 -6.8456 0.7714 -0.0207 C 0 0 0 0 0 0 -6.9632 2.1698 0.0637 C 0 0 0 0 0 0 -8.2159 2.7602 0.3326 C 0 0 0 0 0 0 -8.3116 4.1267 0.4038 O 0 0 0 0 0 0 -8.4086 4.6289 1.7303 C 0 0 0 0 0 0 -8.4199 6.1524 1.7979 C 0 0 0 0 0 0 -8.2921 6.9023 0.6066 C 0 0 0 0 0 0 -8.2984 8.3084 0.6371 C 0 0 0 0 0 0 -8.4319 8.9838 1.8623 C 0 0 0 0 0 0 -8.5579 8.2542 3.0610 C 0 0 0 0 0 0 -8.5520 6.8332 3.0386 C 0 0 0 0 0 0 -8.6779 6.1333 4.2635 C 0 0 0 0 0 0 -8.8081 6.8308 5.4800 C 0 0 0 0 0 0 -8.8140 8.2371 5.4905 C 0 0 0 0 0 0 -8.6888 8.9471 4.2825 C 0 0 0 0 0 0 -5.5570 3.1518 -0.1411 Cl 0 0 0 0 0 0 -7.8759 -1.5209 0.0892 C 0 0 0 0 0 0 -7.4048 -2.3278 -0.9022 C 0 0 0 0 0 0 -7.2840 -3.7931 -0.7230 C 0 0 0 0 0 0 -6.8485 -4.6070 -1.5824 N 0 0 0 0 0 0 -6.4211 -4.1186 -2.8200 C 0 0 0 0 0 0 -5.9755 -4.9069 -3.6524 O 0 0 0 0 0 0 -6.5068 -2.7749 -3.0926 N 0 0 0 0 0 0 -7.0021 -1.8348 -2.2297 C 0 0 0 0 0 0 -7.1214 -0.6575 -2.5816 O 0 0 0 0 0 0 -6.0512 -2.3269 -4.3706 C 0 0 0 0 0 0 -4.7505 -1.7969 -4.5160 C 0 0 0 0 0 0 -4.3068 -1.3540 -5.7761 C 0 0 0 0 0 0 -5.1442 -1.4304 -6.9064 C 0 0 0 0 0 0 -6.4490 -1.9628 -6.7564 C 0 0 0 0 0 0 -6.8983 -2.4069 -5.4978 C 0 0 0 0 0 0 -4.6244 -0.9740 -8.0976 O 0 0 0 0 0 0 -5.4478 -1.0303 -9.2529 C 0 0 0 0 0 0 -7.6901 -4.2549 0.5090 O 0 0 0 0 0 0 -13.8593 2.2239 1.1448 H 0 0 0 0 0 0 -12.7870 3.3442 1.9851 H 0 0 0 0 0 0 -13.0082 3.4772 0.2423 H 0 0 0 0 0 0 -11.9016 1.2486 -0.0739 H 0 0 0 0 0 0 -11.6793 1.1151 1.6775 H 0 0 0 0 0 0 -10.0795 -0.1074 0.5510 H 0 0 0 0 0 0 -5.8778 0.3378 -0.2234 H 0 0 0 0 0 0 -9.3200 4.2581 2.2002 H 0 0 0 0 0 0 -7.5630 4.2636 2.3157 H 0 0 0 0 0 0 -8.1870 6.4018 -0.3451 H 0 0 0 0 0 0 -8.1998 8.8677 -0.2819 H 0 0 0 0 0 0 -8.4354 10.0639 1.8766 H 0 0 0 0 0 0 -8.6764 5.0548 4.2946 H 0 0 0 0 0 0 -8.9032 6.2844 6.4072 H 0 0 0 0 0 0 -8.9136 8.7717 6.4240 H 0 0 0 0 0 0 -8.6931 10.0272 4.2981 H 0 0 0 0 0 0 -8.1602 -1.9738 1.0273 H 0 0 0 0 0 0 -4.0889 -1.7251 -3.6657 H 0 0 0 0 0 0 -3.3112 -0.9486 -5.8801 H 0 0 0 0 0 0 -7.1263 -2.0424 -7.5920 H 0 0 0 0 0 0 -7.8953 -2.8108 -5.4028 H 0 0 0 0 0 0 -4.8983 -0.6323 -10.1058 H 0 0 0 0 0 0 -5.7291 -2.0568 -9.4921 H 0 0 0 0 0 0 -6.3482 -0.4268 -9.1304 H 0 0 0 0 0 0 -7.5428 -5.1888 0.4680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 47 1 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 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC03992877 > 40.9902 > 7.72061e-05 > 1 $$$$ ZINC03992918 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -2.7934 -0.2718 -3.4308 C 0 0 0 0 0 0 -2.4537 0.6738 -2.4276 O 0 0 0 0 0 0 -2.1152 0.2055 -1.1779 C 0 0 0 0 0 0 -1.7895 1.1702 -0.2045 C 0 0 0 0 0 0 -1.4503 0.7887 1.1062 C 0 0 0 0 0 0 -1.4220 -0.5777 1.4608 C 0 0 0 0 0 0 -1.7300 -1.5535 0.4858 C 0 0 0 0 0 0 -2.0805 -1.1653 -0.8216 C 0 0 0 0 0 0 -1.0770 -0.9657 2.7932 N 0 0 0 0 0 0 0.2429 -0.9300 3.1342 C 0 0 0 0 0 0 1.1422 -0.5535 2.3756 O 0 0 0 0 0 0 0.5891 -1.3837 4.5220 C 0 0 0 0 0 0 1.9233 -1.3922 4.9849 C 0 0 0 0 0 0 2.2126 -1.8293 6.2921 C 0 0 0 0 0 0 1.1697 -2.2578 7.1356 C 0 0 0 0 0 0 -0.1608 -2.2490 6.6736 C 0 0 0 0 0 0 -0.4560 -1.8120 5.3661 C 0 0 0 0 0 0 -1.7829 -1.8075 4.9306 N 0 0 0 0 0 0 -2.0624 -1.4050 3.7264 C 0 0 0 0 0 0 -3.7719 -1.3322 3.0687 S 0 0 0 0 0 0 -4.7140 -2.0603 4.4465 C 0 0 0 0 0 0 -6.1576 -2.4141 4.0983 C 0 0 0 0 0 0 -6.6942 -3.3678 4.6582 O 0 0 0 0 0 0 -6.7805 -1.6492 3.1877 N 0 0 0 0 0 0 -8.0489 -1.8634 2.7553 N 0 0 0 0 0 0 -8.5551 -1.1302 1.8235 C 0 0 0 0 0 0 -7.8595 -0.0879 1.0443 C 0 0 0 0 0 0 -6.5786 -0.2934 0.4877 C 0 0 0 0 0 0 -5.9626 0.7197 -0.2696 C 0 0 0 0 0 0 -6.6238 1.9530 -0.4934 C 0 0 0 0 0 0 -7.9101 2.1626 0.0532 C 0 0 0 0 0 0 -8.5205 1.1355 0.8147 C 0 0 0 0 0 0 -8.5045 3.3819 -0.2000 O 0 0 0 0 0 0 -9.7931 3.6367 0.3377 C 0 0 0 0 0 0 -6.0894 2.9876 -1.2313 O 0 0 0 0 0 0 -4.8232 2.8027 -1.8483 C 0 0 0 0 0 0 -4.3697 4.0153 -2.6420 C 0 0 0 0 0 0 -3.0624 4.0467 -3.1713 C 0 0 0 0 0 0 -2.6231 5.1589 -3.9158 C 0 0 0 0 0 0 -3.4911 6.2456 -4.1368 C 0 0 0 0 0 0 -4.7984 6.2184 -3.6138 C 0 0 0 0 0 0 -5.2376 5.1059 -2.8694 C 0 0 0 0 0 0 -1.9603 -0.9426 -3.6453 H 0 0 0 0 0 0 -3.6678 -0.8582 -3.1457 H 0 0 0 0 0 0 -3.0376 0.2561 -4.3527 H 0 0 0 0 0 0 -1.7969 2.2180 -0.4671 H 0 0 0 0 0 0 -1.2006 1.5493 1.8323 H 0 0 0 0 0 0 -1.7002 -2.6043 0.7366 H 0 0 0 0 0 0 -2.3120 -1.9408 -1.5354 H 0 0 0 0 0 0 2.7250 -1.0647 4.3373 H 0 0 0 0 0 0 3.2335 -1.8362 6.6462 H 0 0 0 0 0 0 1.3896 -2.5939 8.1385 H 0 0 0 0 0 0 -0.9553 -2.5791 7.3277 H 0 0 0 0 0 0 -4.2192 -2.9769 4.7699 H 0 0 0 0 0 0 -4.7068 -1.3772 5.2958 H 0 0 0 0 0 0 -6.2914 -0.8742 2.7634 H 0 0 0 0 0 0 -9.6097 -1.2840 1.5915 H 0 0 0 0 0 0 -6.0675 -1.2369 0.6185 H 0 0 0 0 0 0 -4.9829 0.5219 -0.6774 H 0 0 0 0 0 0 -9.5038 1.2713 1.2382 H 0 0 0 0 0 0 -9.7866 3.5941 1.4277 H 0 0 0 0 0 0 -10.1092 4.6394 0.0501 H 0 0 0 0 0 0 -10.5330 2.9350 -0.0495 H 0 0 0 0 0 0 -4.0743 2.6037 -1.0826 H 0 0 0 0 0 0 -4.8586 1.9488 -2.5262 H 0 0 0 0 0 0 -2.3925 3.2150 -3.0065 H 0 0 0 0 0 0 -1.6202 5.1776 -4.3173 H 0 0 0 0 0 0 -3.1549 7.0992 -4.7075 H 0 0 0 0 0 0 -5.4664 7.0505 -3.7829 H 0 0 0 0 0 0 -6.2431 5.0939 -2.4728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 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 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 26 27 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 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 40 41 2 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 42 70 1 0 0 0 M END > ZINC03992918 > 52.8514 > 9.1516e-05 > 1 $$$$ ZINC03993091 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.0999 -1.5053 -1.8865 C 0 0 0 0 0 0 3.6197 -1.6755 -1.8874 C 0 0 0 0 0 0 4.1796 -0.6238 -2.6587 O 0 0 0 0 0 0 5.5487 -0.5718 -2.8204 C 0 0 0 0 0 0 6.4505 -1.4936 -2.2321 C 0 0 0 0 0 0 7.8411 -1.3732 -2.4362 C 0 0 0 0 0 0 8.3344 -0.3394 -3.2605 C 0 0 0 0 0 0 7.4508 0.5838 -3.8461 C 0 0 0 0 0 0 6.0624 0.4736 -3.6215 C 0 0 0 0 0 0 5.2050 1.3673 -4.2073 O 0 0 0 0 0 0 4.7885 2.4112 -3.3399 C 0 0 0 0 0 0 3.6995 3.2593 -3.9673 C 0 0 0 0 0 0 2.6442 2.6407 -4.6695 C 0 0 0 0 0 0 1.6175 3.4200 -5.2377 C 0 0 0 0 0 0 1.6399 4.8216 -5.1006 C 0 0 0 0 0 0 2.6880 5.4428 -4.3939 C 0 0 0 0 0 0 3.7148 4.6630 -3.8256 C 0 0 0 0 0 0 8.0853 1.8576 -4.8224 Cl 0 0 0 0 0 0 8.7459 -2.3511 -1.8058 C 0 0 0 0 0 0 9.8087 -2.0762 -1.1295 N 0 0 0 0 0 0 10.1298 -0.7868 -0.8489 N 0 0 0 0 0 0 11.2429 -0.4142 -0.1948 C 0 0 0 0 0 0 12.0703 -1.2145 0.2372 O 0 0 0 0 0 0 11.4478 1.0859 0.0239 C 0 0 0 0 0 0 12.2081 1.7116 -1.1142 C 0 0 0 0 0 0 13.3966 2.1855 -1.0307 N 0 0 0 0 0 0 13.8037 2.6803 -2.1931 N 0 0 0 0 0 0 14.7342 3.0672 -2.2746 H 0 0 0 0 0 0 12.9667 2.6344 -3.2930 C 0 0 0 0 0 0 13.3541 3.0952 -4.4386 N 0 0 0 0 0 0 12.5145 3.0233 -5.5413 C 0 0 0 0 0 0 11.3851 2.5374 -5.6263 O 0 0 0 0 0 0 13.1202 3.6120 -6.7790 C 0 0 0 0 0 0 12.9835 4.9976 -7.0098 C 0 0 0 0 0 0 13.5429 5.5902 -8.1577 C 0 0 0 0 0 0 14.2469 4.7981 -9.0827 C 0 0 0 0 0 0 14.3926 3.4160 -8.8589 C 0 0 0 0 0 0 13.8350 2.8132 -7.7103 C 0 0 0 0 0 0 14.0161 1.3178 -7.5012 C 0 0 0 0 0 0 11.4336 1.8582 -2.7047 S 0 0 0 0 0 0 1.6178 -2.2907 -1.3046 H 0 0 0 0 0 0 1.8150 -0.5449 -1.4562 H 0 0 0 0 0 0 1.7027 -1.5471 -2.9010 H 0 0 0 0 0 0 3.8809 -2.6446 -2.3155 H 0 0 0 0 0 0 3.9933 -1.6389 -0.8630 H 0 0 0 0 0 0 6.0924 -2.3006 -1.6104 H 0 0 0 0 0 0 9.3931 -0.2558 -3.4613 H 0 0 0 0 0 0 5.6475 3.0375 -3.0939 H 0 0 0 0 0 0 4.4030 2.0089 -2.4018 H 0 0 0 0 0 0 2.6277 1.5648 -4.7737 H 0 0 0 0 0 0 0.8143 2.9417 -5.7793 H 0 0 0 0 0 0 0.8534 5.4197 -5.5378 H 0 0 0 0 0 0 2.7049 6.5179 -4.2885 H 0 0 0 0 0 0 4.5152 5.1463 -3.2845 H 0 0 0 0 0 0 8.4808 -3.4037 -1.9146 H 0 0 0 0 0 0 9.4721 -0.0925 -1.1677 H 0 0 0 0 0 0 10.4856 1.5813 0.1502 H 0 0 0 0 0 0 11.9928 1.2267 0.9580 H 0 0 0 0 0 0 12.4455 5.6100 -6.3005 H 0 0 0 0 0 0 13.4320 6.6512 -8.3272 H 0 0 0 0 0 0 14.6771 5.2505 -9.9642 H 0 0 0 0 0 0 14.9376 2.8207 -9.5771 H 0 0 0 0 0 0 13.0479 0.8173 -7.4663 H 0 0 0 0 0 0 14.5957 0.8684 -8.3077 H 0 0 0 0 0 0 14.5407 1.1244 -6.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 46 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 47 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 48 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 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 40 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 40 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC03993091 > 40.6747 > 9.62151e-05 > 1 $$$$ ZINC03993092 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 4.1374 2.3649 -0.7682 C 0 0 0 0 0 0 2.6399 2.5615 -0.5272 C 0 0 0 0 0 0 1.9629 1.3978 -0.9760 O 0 0 0 0 0 0 0.5886 1.3415 -0.8652 C 0 0 0 0 0 0 -0.1991 2.3839 -0.3162 C 0 0 0 0 0 0 -1.5986 2.2559 -0.2190 C 0 0 0 0 0 0 -2.2201 1.0831 -0.6986 C 0 0 0 0 0 0 -1.4488 0.0450 -1.2517 C 0 0 0 0 0 0 -0.0401 0.1662 -1.3361 C 0 0 0 0 0 0 0.7833 -0.8070 -1.8594 O 0 0 0 0 0 0 0.2015 -1.9633 -2.4471 C 0 0 0 0 0 0 1.2393 -2.9283 -3.0109 C 0 0 0 0 0 0 2.6143 -2.6310 -2.8700 C 0 0 0 0 0 0 3.5950 -3.5047 -3.3731 C 0 0 0 0 0 0 3.2124 -4.6902 -4.0238 C 0 0 0 0 0 0 1.8473 -5.0045 -4.1740 C 0 0 0 0 0 0 0.8507 -4.1259 -3.6698 C 0 0 0 0 0 0 -0.5107 -4.4736 -3.8411 C 0 0 0 0 0 0 -0.8719 -5.6666 -4.4947 C 0 0 0 0 0 0 0.1218 -6.5302 -4.9886 C 0 0 0 0 0 0 1.4796 -6.1986 -4.8287 C 0 0 0 0 0 0 -2.3848 3.3645 0.3550 C 0 0 0 0 0 0 -3.2823 3.2553 1.2742 N 0 0 0 0 0 0 -3.4562 2.0636 1.8979 N 0 0 0 0 0 0 -4.5066 1.7546 2.6775 C 0 0 0 0 0 0 -5.3994 2.5541 2.9521 O 0 0 0 0 0 0 -4.5694 0.3344 3.2502 C 0 0 0 0 0 0 -4.2766 -0.7067 2.2036 C 0 0 0 0 0 0 -3.1544 -1.3129 2.0727 N 0 0 0 0 0 0 -3.1775 -2.1426 1.0396 N 0 0 0 0 0 0 -2.3658 -2.7176 0.8417 H 0 0 0 0 0 0 -4.3264 -2.2371 0.2587 C 0 0 0 0 0 0 -4.5370 -2.9533 -0.8021 N 0 0 0 0 0 0 -3.5581 -3.7913 -1.3174 C 0 0 0 0 0 0 -2.4255 -4.0047 -0.8760 O 0 0 0 0 0 0 -4.0027 -4.5577 -2.5220 C 0 0 0 0 0 0 -4.1378 -5.9609 -2.4587 C 0 0 0 0 0 0 -4.5577 -6.6837 -3.5930 C 0 0 0 0 0 0 -4.8427 -6.0061 -4.7944 C 0 0 0 0 0 0 -4.7089 -4.6056 -4.8619 C 0 0 0 0 0 0 -4.2912 -3.8821 -3.7274 C 0 0 0 0 0 0 -5.5241 -1.1211 1.0141 S 0 0 0 0 0 0 4.7050 3.2353 -0.4391 H 0 0 0 0 0 0 4.5083 1.4959 -0.2245 H 0 0 0 0 0 0 4.3438 2.2093 -1.8273 H 0 0 0 0 0 0 2.2930 3.4398 -1.0737 H 0 0 0 0 0 0 2.4580 2.7228 0.5365 H 0 0 0 0 0 0 0.2568 3.2918 0.0479 H 0 0 0 0 0 0 -3.2956 0.9792 -0.6553 H 0 0 0 0 0 0 -1.9638 -0.8339 -1.6076 H 0 0 0 0 0 0 -0.3786 -2.4970 -1.6944 H 0 0 0 0 0 0 -0.4682 -1.6623 -3.2542 H 0 0 0 0 0 0 2.9301 -1.7252 -2.3721 H 0 0 0 0 0 0 4.6418 -3.2638 -3.2584 H 0 0 0 0 0 0 3.9719 -5.3562 -4.4067 H 0 0 0 0 0 0 -1.3025 -3.8382 -3.4783 H 0 0 0 0 0 0 -1.9159 -5.9171 -4.6156 H 0 0 0 0 0 0 -0.1576 -7.4454 -5.4898 H 0 0 0 0 0 0 2.2377 -6.8663 -5.2113 H 0 0 0 0 0 0 -2.1830 4.3628 -0.0353 H 0 0 0 0 0 0 -2.7588 1.3602 1.6967 H 0 0 0 0 0 0 -3.8601 0.2578 4.0743 H 0 0 0 0 0 0 -5.5596 0.1643 3.6735 H 0 0 0 0 0 0 -3.9201 -6.4849 -1.5388 H 0 0 0 0 0 0 -4.6619 -7.7579 -3.5405 H 0 0 0 0 0 0 -5.1664 -6.5602 -5.6637 H 0 0 0 0 0 0 -4.9312 -4.0853 -5.7825 H 0 0 0 0 0 0 -4.1983 -2.8068 -3.7808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 2 0 0 0 15 55 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 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 42 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 42 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 41 68 1 0 0 0 M END > ZINC03993092 > 36.4843 > 7.094e-05 > 1 $$$$ ZINC03993144 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.6695 10.8334 0.1460 C 0 0 0 0 0 0 -3.5315 10.0059 0.3342 O 0 0 0 0 0 0 -2.2807 10.5843 0.2575 C 0 0 0 0 0 0 -2.0608 11.9816 0.1636 C 0 0 0 0 0 0 -0.7559 12.5187 0.1110 C 0 0 0 0 0 0 0.3459 11.6352 0.1561 C 0 0 0 0 0 0 0.1415 10.2468 0.2487 C 0 0 0 0 0 0 -1.1636 9.7191 0.2812 C 0 0 0 0 0 0 -1.3404 8.3638 0.3960 O 0 0 0 0 0 0 -1.6340 7.6437 -0.7057 C 0 0 0 0 0 0 -1.6763 8.0740 -1.8611 O 0 0 0 0 0 0 -1.9189 6.1803 -0.3651 C 0 0 0 0 0 0 -2.1324 5.4269 -1.5526 O 0 0 0 0 0 0 -2.4096 4.0858 -1.4187 C 0 0 0 0 0 0 -2.6166 3.3551 -2.6034 C 0 0 0 0 0 0 -2.9062 1.9780 -2.5599 C 0 0 0 0 0 0 -2.9954 1.2942 -1.3279 C 0 0 0 0 0 0 -2.7866 2.0297 -0.1406 C 0 0 0 0 0 0 -2.4977 3.4080 -0.1788 C 0 0 0 0 0 0 -3.2992 -0.1489 -1.2822 C 0 0 0 0 0 0 -4.2841 -0.7087 -2.1275 C 0 0 0 0 0 0 -4.5771 -2.0859 -2.0858 C 0 0 0 0 0 0 -3.8849 -2.9260 -1.1944 C 0 0 0 0 0 0 -2.9011 -2.3844 -0.3469 C 0 0 0 0 0 0 -2.6130 -1.0062 -0.3922 C 0 0 0 0 0 0 -0.6168 13.9824 -0.0192 C 0 0 0 0 0 0 0.3800 14.6905 -0.5989 C 0 0 0 0 0 0 1.4934 14.0798 -1.2500 C 0 0 0 0 0 0 2.4273 13.6411 -1.7770 N 0 0 0 0 0 0 0.3241 16.1533 -0.5829 C 0 0 0 0 0 0 -0.5726 16.8079 -0.0504 O 0 0 0 0 0 0 1.3450 16.7670 -1.2056 N 0 0 0 0 0 0 1.4711 18.2121 -1.3163 C 0 0 0 0 0 0 2.7832 18.5736 -1.9781 C 0 0 0 0 0 0 2.8868 19.2394 -3.1379 C 0 0 0 0 0 0 -5.5679 10.2164 0.1596 H 0 0 0 0 0 0 -4.7636 11.5692 0.9455 H 0 0 0 0 0 0 -4.6366 11.3452 -0.8169 H 0 0 0 0 0 0 -2.8934 12.6671 0.1310 H 0 0 0 0 0 0 1.3626 11.9962 0.1446 H 0 0 0 0 0 0 0.9912 9.5814 0.2876 H 0 0 0 0 0 0 -2.8022 6.1363 0.2725 H 0 0 0 0 0 0 -1.0720 5.7758 0.1898 H 0 0 0 0 0 0 -2.5501 3.8595 -3.5564 H 0 0 0 0 0 0 -3.0512 1.4426 -3.4866 H 0 0 0 0 0 0 -2.8586 1.5348 0.8166 H 0 0 0 0 0 0 -2.3509 3.9206 0.7591 H 0 0 0 0 0 0 -4.8304 -0.0752 -2.8110 H 0 0 0 0 0 0 -5.3349 -2.4963 -2.7373 H 0 0 0 0 0 0 -4.1076 -3.9829 -1.1613 H 0 0 0 0 0 0 -2.3646 -3.0257 0.3372 H 0 0 0 0 0 0 -1.8482 -0.6072 0.2579 H 0 0 0 0 0 0 -1.4250 14.5405 0.4352 H 0 0 0 0 0 0 2.0640 16.2158 -1.6532 H 0 0 0 0 0 0 0.6308 18.6122 -1.8872 H 0 0 0 0 0 0 1.4344 18.6687 -0.3252 H 0 0 0 0 0 0 3.6840 18.2718 -1.4615 H 0 0 0 0 0 0 2.0110 19.5613 -3.6832 H 0 0 0 0 0 0 3.8531 19.4730 -3.5612 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 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 12 42 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 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 20 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 27 28 1 0 0 0 27 30 1 0 0 0 28 29 3 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03993144 > 24.8972 > 8.30574e-05 > 1 $$$$ ZINC03993145 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.2012 10.0578 -0.2066 C 0 0 0 0 0 0 -3.0354 9.4300 0.3048 O 0 0 0 0 0 0 -1.8552 10.1453 0.3009 C 0 0 0 0 0 0 -1.7825 11.5421 0.0698 C 0 0 0 0 0 0 -0.5482 12.2257 0.1042 C 0 0 0 0 0 0 0.6281 11.4991 0.3873 C 0 0 0 0 0 0 0.5709 10.1127 0.6162 C 0 0 0 0 0 0 -0.6612 9.4327 0.5589 C 0 0 0 0 0 0 -0.6976 8.0860 0.8182 O 0 0 0 0 0 0 -0.8200 7.2176 -0.2069 C 0 0 0 0 0 0 -0.8201 7.5064 -1.4060 O 0 0 0 0 0 0 -0.9636 5.7779 0.2883 C 0 0 0 0 0 0 -1.0030 4.8757 -0.8107 O 0 0 0 0 0 0 -1.1373 3.5347 -0.5337 C 0 0 0 0 0 0 -1.1725 2.6561 -1.6323 C 0 0 0 0 0 0 -1.3085 1.2678 -1.4414 C 0 0 0 0 0 0 -1.4118 0.7209 -0.1439 C 0 0 0 0 0 0 -1.3754 1.6048 0.9569 C 0 0 0 0 0 0 -1.2408 2.9947 0.7710 C 0 0 0 0 0 0 -1.5546 -0.7339 0.0564 C 0 0 0 0 0 0 -2.4049 -1.4991 -0.7739 C 0 0 0 0 0 0 -2.5441 -2.8881 -0.5849 C 0 0 0 0 0 0 -1.8304 -3.5337 0.4414 C 0 0 0 0 0 0 -0.9793 -2.7863 1.2760 C 0 0 0 0 0 0 -0.8448 -1.3974 1.0830 C 0 0 0 0 0 0 -0.5434 13.6825 -0.1332 C 0 0 0 0 0 0 0.2970 14.4665 -0.8498 C 0 0 0 0 0 0 0.0832 15.8763 -0.8254 C 0 0 0 0 0 0 -0.0545 17.0252 -0.7850 N 0 0 0 0 0 0 1.4011 13.9756 -1.6798 C 0 0 0 0 0 0 1.5168 12.8274 -2.1023 O 0 0 0 0 0 0 2.3201 14.9075 -1.9862 N 0 0 0 0 0 0 3.4959 14.6431 -2.8015 C 0 0 0 0 0 0 4.2598 15.9257 -3.0495 C 0 0 0 0 0 0 5.5227 16.1425 -2.6527 C 0 0 0 0 0 0 -5.0102 9.3290 -0.2526 H 0 0 0 0 0 0 -4.5294 10.8734 0.4388 H 0 0 0 0 0 0 -4.0413 10.4363 -1.2174 H 0 0 0 0 0 0 -2.6745 12.1134 -0.1335 H 0 0 0 0 0 0 1.5853 11.9972 0.4302 H 0 0 0 0 0 0 1.4780 9.5666 0.8273 H 0 0 0 0 0 0 -1.8812 5.7001 0.8721 H 0 0 0 0 0 0 -0.1201 5.5427 0.9380 H 0 0 0 0 0 0 -1.0923 3.0548 -2.6332 H 0 0 0 0 0 0 -1.3233 0.6184 -2.3042 H 0 0 0 0 0 0 -1.4625 1.2154 1.9605 H 0 0 0 0 0 0 -1.2224 3.6233 1.6476 H 0 0 0 0 0 0 -2.9663 -1.0164 -1.5605 H 0 0 0 0 0 0 -3.2006 -3.4569 -1.2273 H 0 0 0 0 0 0 -1.9351 -4.5992 0.5876 H 0 0 0 0 0 0 -0.4267 -3.2778 2.0635 H 0 0 0 0 0 0 -0.1800 -0.8390 1.7257 H 0 0 0 0 0 0 -1.3306 14.2034 0.3933 H 0 0 0 0 0 0 2.2197 15.8477 -1.6316 H 0 0 0 0 0 0 4.1313 13.9077 -2.3039 H 0 0 0 0 0 0 3.1982 14.2149 -3.7607 H 0 0 0 0 0 0 3.7363 16.7022 -3.5904 H 0 0 0 0 0 0 6.0808 15.3905 -2.1135 H 0 0 0 0 0 0 6.0189 17.0791 -2.8627 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 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 12 42 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 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 20 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 27 28 1 0 0 0 27 30 1 0 0 0 28 29 3 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC03993145 > 30.9308 > 7.11369e-05 > 1 $$$$ ZINC03995282 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -16.3214 6.3346 -1.8287 C 0 0 0 0 0 0 -15.1815 6.9688 -2.3894 O 0 0 0 0 0 0 -13.9770 6.3025 -2.3387 C 0 0 0 0 0 0 -12.8658 6.9500 -2.9137 C 0 0 0 0 0 0 -11.5943 6.3459 -2.9067 C 0 0 0 0 0 0 -11.4147 5.0808 -2.3106 C 0 0 0 0 0 0 -12.5237 4.4188 -1.7459 C 0 0 0 0 0 0 -13.7951 5.0244 -1.7545 C 0 0 0 0 0 0 -10.1555 4.4770 -2.2954 N 0 0 0 0 0 0 -9.3434 4.7521 -1.3234 C 0 0 0 0 0 0 -9.6540 5.6135 -0.2917 N 0 0 0 0 0 0 -8.7610 5.8389 0.6697 C 0 0 0 0 0 0 -9.0012 6.5920 1.6100 O 0 0 0 0 0 0 -7.5268 5.1002 0.4521 C 0 0 0 0 0 0 -6.4937 5.1518 1.3207 C 0 0 0 0 0 0 -5.1786 4.4943 1.2200 C 0 0 0 0 0 0 -4.5302 4.2651 -0.0110 C 0 0 0 0 0 0 -3.2873 3.6084 -0.0532 C 0 0 0 0 0 0 -2.6661 3.1621 1.1385 C 0 0 0 0 0 0 -3.3058 3.3878 2.3780 C 0 0 0 0 0 0 -4.5577 4.0523 2.4060 C 0 0 0 0 0 0 -2.6568 2.9329 3.5075 O 0 0 0 0 0 0 -3.2581 3.1506 4.7736 C 0 0 0 0 0 0 -1.4515 2.5095 1.1710 O 0 0 0 0 0 0 -0.7852 2.2406 -0.0570 C 0 0 0 0 0 0 0.5266 1.4973 0.1241 C 0 0 0 0 0 0 1.3401 1.2503 -1.0014 C 0 0 0 0 0 0 2.5578 0.5551 -0.8600 C 0 0 0 0 0 0 2.9800 0.0955 0.4062 C 0 0 0 0 0 0 2.1622 0.3443 1.5305 C 0 0 0 0 0 0 0.9429 1.0396 1.3933 C 0 0 0 0 0 0 4.2808 -0.6488 0.5530 C 0 0 0 0 0 0 4.6239 -1.0433 1.6902 O 0 0 0 0 0 0 -7.6773 4.1417 -1.0273 S 0 0 0 0 0 0 -16.5411 5.3921 -2.3321 H 0 0 0 0 0 0 -16.1920 6.1535 -0.7608 H 0 0 0 0 0 0 -17.1894 6.9825 -1.9498 H 0 0 0 0 0 0 -12.9938 7.9209 -3.3694 H 0 0 0 0 0 0 -10.7586 6.8583 -3.3614 H 0 0 0 0 0 0 -12.4025 3.4408 -1.3026 H 0 0 0 0 0 0 -14.6156 4.4841 -1.3086 H 0 0 0 0 0 0 -10.5517 6.0684 -0.2604 H 0 0 0 0 0 0 -6.6069 5.7916 2.1862 H 0 0 0 0 0 0 -4.9631 4.6085 -0.9374 H 0 0 0 0 0 0 -2.8266 3.4609 -1.0172 H 0 0 0 0 0 0 -5.0672 4.2278 3.3402 H 0 0 0 0 0 0 -3.3833 4.2146 4.9779 H 0 0 0 0 0 0 -4.2239 2.6491 4.8474 H 0 0 0 0 0 0 -2.6135 2.7396 5.5505 H 0 0 0 0 0 0 -0.5711 3.1775 -0.5734 H 0 0 0 0 0 0 -1.4239 1.6346 -0.7014 H 0 0 0 0 0 0 1.0368 1.5907 -1.9794 H 0 0 0 0 0 0 3.1843 0.3637 -1.7197 H 0 0 0 0 0 0 2.4856 -0.0081 2.4997 H 0 0 0 0 0 0 0.3343 1.2161 2.2678 H 0 0 0 0 0 0 4.9758 -0.8488 -0.4691 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03995282 > 7.52217 > 9.34233e-05 > 1 $$$$ ZINC03995285 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.7398 7.4254 -4.6886 C 0 0 0 0 0 0 2.6276 6.4033 -3.7094 O 0 0 0 0 0 0 1.4057 6.2178 -3.1012 C 0 0 0 0 0 0 1.3136 5.1721 -2.1618 C 0 0 0 0 0 0 0.1038 4.9060 -1.4931 C 0 0 0 0 0 0 -1.0404 5.6830 -1.7630 C 0 0 0 0 0 0 -0.9534 6.7435 -2.6893 C 0 0 0 0 0 0 0.2575 7.0074 -3.3582 C 0 0 0 0 0 0 -2.2403 5.4135 -1.1008 N 0 0 0 0 0 0 -3.1316 4.6846 -1.6962 C 0 0 0 0 0 0 -2.9629 4.1473 -2.9538 N 0 0 0 0 0 0 -3.9347 3.4191 -3.4997 C 0 0 0 0 0 0 -3.8167 2.9751 -4.6363 O 0 0 0 0 0 0 -5.0732 3.2718 -2.5954 C 0 0 0 0 0 0 -6.2283 2.6045 -2.8156 C 0 0 0 0 0 0 -6.6384 1.7425 -3.9390 C 0 0 0 0 0 0 -5.7855 0.7722 -4.5017 C 0 0 0 0 0 0 -6.2270 -0.0382 -5.5630 C 0 0 0 0 0 0 -7.5383 0.1013 -6.0797 C 0 0 0 0 0 0 -8.4030 1.0687 -5.5200 C 0 0 0 0 0 0 -7.9441 1.8799 -4.4518 C 0 0 0 0 0 0 -9.6699 1.1607 -6.0591 O 0 0 0 0 0 0 -10.5513 2.1547 -5.5628 C 0 0 0 0 0 0 -8.0403 -0.6621 -7.1130 O 0 0 0 0 0 0 -7.2068 -1.6553 -7.6984 C 0 0 0 0 0 0 -7.8964 -2.4377 -8.8025 C 0 0 0 0 0 0 -9.2769 -2.2862 -9.0572 C 0 0 0 0 0 0 -9.8955 -3.0363 -10.0788 C 0 0 0 0 0 0 -9.1478 -3.9474 -10.8570 C 0 0 0 0 0 0 -7.7680 -4.0947 -10.5971 C 0 0 0 0 0 0 -7.1460 -3.3469 -9.5772 C 0 0 0 0 0 0 -9.8098 -4.7509 -11.9451 C 0 0 0 0 0 0 -9.1116 -5.5487 -12.6110 O 0 0 0 0 0 0 -4.7571 4.1820 -1.1166 S 0 0 0 0 0 0 2.5480 8.4101 -4.2604 H 0 0 0 0 0 0 3.7543 7.4317 -5.0871 H 0 0 0 0 0 0 2.0590 7.2544 -5.5237 H 0 0 0 0 0 0 2.1842 4.5681 -1.9525 H 0 0 0 0 0 0 0.0584 4.1011 -0.7738 H 0 0 0 0 0 0 -1.8175 7.3598 -2.8921 H 0 0 0 0 0 0 0.2794 7.8249 -4.0620 H 0 0 0 0 0 0 -2.1180 4.3187 -3.4742 H 0 0 0 0 0 0 -6.9543 2.6402 -2.0168 H 0 0 0 0 0 0 -4.7835 0.6372 -4.1228 H 0 0 0 0 0 0 -5.5364 -0.7627 -5.9644 H 0 0 0 0 0 0 -8.5869 2.6235 -4.0087 H 0 0 0 0 0 0 -11.4907 2.1058 -6.1133 H 0 0 0 0 0 0 -10.7785 1.9945 -4.5083 H 0 0 0 0 0 0 -10.1407 3.1559 -5.6997 H 0 0 0 0 0 0 -6.3165 -1.1868 -8.1206 H 0 0 0 0 0 0 -6.8876 -2.3692 -6.9376 H 0 0 0 0 0 0 -9.8701 -1.5977 -8.4739 H 0 0 0 0 0 0 -10.9518 -2.9237 -10.2777 H 0 0 0 0 0 0 -7.1967 -4.7925 -11.1929 H 0 0 0 0 0 0 -6.0906 -3.4780 -9.3943 H 0 0 0 0 0 0 -11.0354 -4.5966 -12.1470 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03995285 > 12.7814 > 0.000126484 > 1 $$$$ ZINC03995287 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 13.1530 -3.2934 -0.7937 C 0 0 0 0 0 0 12.4774 -2.8256 -1.9516 O 0 0 0 0 0 0 11.8824 -1.5843 -1.8990 C 0 0 0 0 0 0 11.2179 -1.1462 -3.0614 C 0 0 0 0 0 0 10.5794 0.1078 -3.0993 C 0 0 0 0 0 0 10.5883 0.9424 -1.9628 C 0 0 0 0 0 0 11.2651 0.5190 -0.8003 C 0 0 0 0 0 0 11.9035 -0.7358 -0.7643 C 0 0 0 0 0 0 9.9621 2.1859 -1.9978 N 0 0 0 0 0 0 8.7222 2.2064 -1.6371 C 0 0 0 0 0 0 8.0343 3.3910 -1.6445 N 0 0 0 0 0 0 6.7556 3.4140 -1.2707 C 0 0 0 0 0 0 6.1155 4.4589 -1.3107 O 0 0 0 0 0 0 6.2842 2.0925 -0.8592 C 0 0 0 0 0 0 5.0530 1.7493 -0.4184 C 0 0 0 0 0 0 3.8809 2.5848 -0.1004 C 0 0 0 0 0 0 3.9818 3.7876 0.6268 C 0 0 0 0 0 0 2.8325 4.5418 0.9236 C 0 0 0 0 0 0 1.5532 4.1024 0.5038 C 0 0 0 0 0 0 1.4407 2.8967 -0.2246 C 0 0 0 0 0 0 2.6078 2.1474 -0.5182 C 0 0 0 0 0 0 0.1713 2.5143 -0.6073 O 0 0 0 0 0 0 0.0199 1.3412 -1.3898 C 0 0 0 0 0 0 0.3839 4.7853 0.7666 O 0 0 0 0 0 0 0.4494 5.9897 1.5210 C 0 0 0 0 0 0 -0.9136 6.6102 1.7737 C 0 0 0 0 0 0 -2.1039 5.9173 1.4627 C 0 0 0 0 0 0 -3.3571 6.5089 1.7246 C 0 0 0 0 0 0 -3.4399 7.7955 2.3013 C 0 0 0 0 0 0 -2.2461 8.4830 2.6101 C 0 0 0 0 0 0 -0.9918 7.8954 2.3498 C 0 0 0 0 0 0 -4.7784 8.4245 2.5854 C 0 0 0 0 0 0 -4.8080 9.5660 3.0990 O 0 0 0 0 0 0 7.5848 0.9209 -1.0804 S 0 0 0 0 0 0 12.4740 -3.3824 0.0554 H 0 0 0 0 0 0 13.5633 -4.2835 -0.9922 H 0 0 0 0 0 0 13.9843 -2.6399 -0.5261 H 0 0 0 0 0 0 11.2014 -1.7809 -3.9350 H 0 0 0 0 0 0 10.0820 0.4246 -4.0045 H 0 0 0 0 0 0 11.2964 1.1567 0.0713 H 0 0 0 0 0 0 12.4053 -1.0218 0.1467 H 0 0 0 0 0 0 8.4763 4.2415 -1.9498 H 0 0 0 0 0 0 4.9088 0.7043 -0.1866 H 0 0 0 0 0 0 4.9425 4.1427 0.9684 H 0 0 0 0 0 0 2.9606 5.4579 1.4780 H 0 0 0 0 0 0 2.5455 1.2234 -1.0703 H 0 0 0 0 0 0 -1.0351 1.2039 -1.6269 H 0 0 0 0 0 0 0.5625 1.4181 -2.3328 H 0 0 0 0 0 0 0.3537 0.4555 -0.8479 H 0 0 0 0 0 0 0.9086 5.7971 2.4917 H 0 0 0 0 0 0 1.0629 6.7214 0.9931 H 0 0 0 0 0 0 -2.0661 4.9312 1.0243 H 0 0 0 0 0 0 -4.2711 5.9826 1.4885 H 0 0 0 0 0 0 -2.3106 9.4674 3.0517 H 0 0 0 0 0 0 -0.0925 8.4378 2.5975 H 0 0 0 0 0 0 -5.8166 7.7857 2.3012 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 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 24 1 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 47 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 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 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03995287 > 10.9702 > 8.80514e-05 > 1 $$$$ ZINC03995309 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -9.7333 -9.8241 -4.8583 C 0 0 0 0 0 0 -9.4046 -8.5671 -5.6716 C 0 0 0 0 0 0 -8.8197 -7.4430 -4.8047 C 0 0 0 0 0 0 -8.4902 -6.1836 -5.6195 C 0 0 0 0 0 0 -7.9049 -5.0580 -4.7536 C 0 0 0 0 0 0 -7.5744 -3.7994 -5.5637 C 0 0 0 0 0 0 -7.0418 -2.8251 -4.6779 O 0 0 0 0 0 0 -6.6741 -1.6025 -5.1939 C 0 0 0 0 0 0 -6.1621 -0.6576 -4.2838 C 0 0 0 0 0 0 -5.7560 0.6178 -4.7201 C 0 0 0 0 0 0 -5.8459 0.9673 -6.0861 C 0 0 0 0 0 0 -6.3758 0.0319 -6.9981 C 0 0 0 0 0 0 -6.7824 -1.2444 -6.5606 C 0 0 0 0 0 0 -5.4241 2.2940 -6.5764 C 0 0 0 0 0 0 -4.3109 2.8840 -6.3010 N 0 0 0 0 0 0 -3.3598 2.2249 -5.5902 N 0 0 0 0 0 0 -2.2029 2.7575 -5.1722 C 0 0 0 0 0 0 -1.8872 3.9353 -5.3343 O 0 0 0 0 0 0 -1.3328 1.8189 -4.3858 C 0 0 0 0 0 0 -0.5653 2.3118 -3.3086 C 0 0 0 0 0 0 0.2515 1.4443 -2.5579 C 0 0 0 0 0 0 0.3185 0.0737 -2.8827 C 0 0 0 0 0 0 -0.4230 -0.4193 -3.9762 C 0 0 0 0 0 0 -1.2428 0.4478 -4.7250 C 0 0 0 0 0 0 1.1946 -0.8608 -2.0629 C 0 0 0 0 0 0 1.0031 -0.7664 -0.6236 N 0 0 0 0 0 0 -0.1559 -0.9112 0.0516 C 0 0 0 0 0 0 -1.4432 -1.2283 -0.4333 C 0 0 0 0 0 0 -2.5308 -1.3314 0.4620 C 0 0 0 0 0 0 -2.3490 -1.1233 1.8482 C 0 0 0 0 0 0 -1.0748 -0.8090 2.3663 C 0 0 0 0 0 0 -0.0214 -0.7163 1.4377 C 0 0 0 0 0 0 1.2944 -0.4157 1.8028 C 0 0 0 0 0 0 1.6056 -0.1884 3.1550 C 0 0 0 0 0 0 0.5727 -0.2712 4.1162 C 0 0 0 0 0 0 -0.7525 -0.5786 3.7237 C 0 0 0 0 0 0 2.3456 -0.3881 0.3804 S 0 0 0 0 0 0 3.2455 -1.5502 0.3521 O 0 0 0 0 0 0 2.7664 0.9808 0.0493 O 0 0 0 0 0 0 -10.1463 -10.6045 -5.4982 H 0 0 0 0 0 0 -8.8422 -10.2282 -4.3770 H 0 0 0 0 0 0 -10.4673 -9.6113 -4.0804 H 0 0 0 0 0 0 -10.3094 -8.2150 -6.1689 H 0 0 0 0 0 0 -8.6995 -8.8261 -6.4627 H 0 0 0 0 0 0 -7.9170 -7.8009 -4.3071 H 0 0 0 0 0 0 -9.5270 -7.1896 -4.0135 H 0 0 0 0 0 0 -9.3934 -5.8262 -6.1163 H 0 0 0 0 0 0 -7.7830 -6.4377 -6.4103 H 0 0 0 0 0 0 -7.0005 -5.4105 -4.2561 H 0 0 0 0 0 0 -8.6101 -4.7990 -3.9629 H 0 0 0 0 0 0 -8.4784 -3.4202 -6.0432 H 0 0 0 0 0 0 -6.8479 -4.0405 -6.3414 H 0 0 0 0 0 0 -6.0880 -0.9151 -3.2372 H 0 0 0 0 0 0 -5.3863 1.3311 -3.9964 H 0 0 0 0 0 0 -6.4636 0.2851 -8.0453 H 0 0 0 0 0 0 -7.1742 -1.9312 -7.2952 H 0 0 0 0 0 0 -6.1166 2.8134 -7.2399 H 0 0 0 0 0 0 -3.5640 1.2652 -5.3602 H 0 0 0 0 0 0 -0.6069 3.3623 -3.0546 H 0 0 0 0 0 0 0.8300 1.8334 -1.7309 H 0 0 0 0 0 0 -0.3650 -1.4639 -4.2467 H 0 0 0 0 0 0 -1.7895 0.0517 -5.5685 H 0 0 0 0 0 0 1.0312 -1.8961 -2.3627 H 0 0 0 0 0 0 2.2371 -0.6386 -2.2982 H 0 0 0 0 0 0 -1.6058 -1.3884 -1.4886 H 0 0 0 0 0 0 -3.5132 -1.5710 0.0817 H 0 0 0 0 0 0 -3.1953 -1.2065 2.5150 H 0 0 0 0 0 0 2.6211 0.0448 3.4393 H 0 0 0 0 0 0 0.7967 -0.0984 5.1592 H 0 0 0 0 0 0 -1.5274 -0.6374 4.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 49 1 0 0 0 5 50 1 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 6 52 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 53 1 0 0 0 10 11 1 0 0 0 10 54 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 13 56 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 58 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 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 26 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 37 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 68 1 0 0 0 35 36 2 0 0 0 35 69 1 0 0 0 36 70 1 0 0 0 37 38 2 0 0 0 37 39 2 0 0 0 M END > ZINC03995309 > 51.9638 > 7.19251e-05 > 1 $$$$ ZINC03997188 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 4.6278 3.1791 0.7727 C 0 0 0 0 0 0 5.6140 2.0251 1.0373 C 0 0 1 0 0 0 6.2316 2.3158 1.8886 H 0 0 0 0 0 0 4.9237 0.7082 1.4216 C 0 0 0 0 0 0 5.5684 -0.1145 2.0768 O 0 0 0 0 0 0 3.6849 0.5018 0.9553 N 0 0 0 0 0 0 2.8408 -0.6037 1.1802 C 0 0 0 0 0 0 1.6525 -0.6165 0.5835 N 0 0 0 0 0 0 0.8954 -1.7594 0.8833 C 0 0 0 0 0 0 1.5698 -2.6083 1.7325 C 0 0 0 0 0 0 3.1483 -2.0168 2.1794 S 0 0 0 0 0 0 -0.4462 -1.9234 0.3035 C 0 0 0 0 0 0 -1.3217 -2.9191 0.7907 C 0 0 0 0 0 0 -2.6043 -3.0792 0.2329 C 0 0 0 0 0 0 -3.0244 -2.2451 -0.8204 C 0 0 0 0 0 0 -2.1663 -1.2424 -1.3265 C 0 0 0 0 0 0 -0.8813 -1.0937 -0.7556 C 0 0 0 0 0 0 -2.6017 -0.3653 -2.4327 N 0 3 0 0 0 0 -3.7251 -0.5318 -2.8957 O 0 0 0 0 0 0 -1.8178 0.4879 -2.8374 O 0 5 0 0 0 0 6.7352 1.8076 -0.3793 S 0 0 0 0 0 0 8.0627 0.7464 0.1103 C 0 0 0 0 0 0 9.2934 -0.8124 1.1785 C 0 0 0 0 0 0 9.7648 -1.8169 2.0207 C 0 0 0 0 0 0 11.1007 -2.2344 1.8256 C 0 0 0 0 0 0 11.9124 -1.6568 0.8243 C 0 0 0 0 0 0 11.4216 -0.6389 -0.0241 C 0 0 0 0 0 0 10.1021 -0.2361 0.1743 C 0 0 0 0 0 0 9.2981 0.7148 -0.4608 N 0 0 0 0 0 0 9.8454 1.5006 -1.5774 C 0 0 0 0 0 0 10.5550 2.7750 -1.0948 C 0 0 0 0 0 0 11.1455 3.5571 -2.2497 C 0 0 0 0 0 0 12.5293 3.4955 -2.5199 C 0 0 0 0 0 0 13.0713 4.2203 -3.5991 C 0 0 0 0 0 0 12.2333 5.0081 -4.4114 C 0 0 0 0 0 0 10.8525 5.0725 -4.1438 C 0 0 0 0 0 0 10.3091 4.3490 -3.0647 C 0 0 0 0 0 0 4.0671 3.0349 -0.1519 H 0 0 0 0 0 0 3.9134 3.2951 1.5895 H 0 0 0 0 0 0 5.1614 4.1256 0.6786 H 0 0 0 0 0 0 3.2821 1.2287 0.3843 H 0 0 0 0 0 0 1.2323 -3.5556 2.1237 H 0 0 0 0 0 0 -1.0220 -3.5653 1.6021 H 0 0 0 0 0 0 -3.2694 -3.8416 0.6138 H 0 0 0 0 0 0 -4.0115 -2.3759 -1.2416 H 0 0 0 0 0 0 -0.2222 -0.3300 -1.1419 H 0 0 0 0 0 0 9.1485 -2.2638 2.7902 H 0 0 0 0 0 0 11.5127 -3.0146 2.4568 H 0 0 0 0 0 0 12.9331 -2.0032 0.7040 H 0 0 0 0 0 0 12.0462 -0.1997 -0.7905 H 0 0 0 0 0 0 10.5166 0.8734 -2.1652 H 0 0 0 0 0 0 9.0200 1.7605 -2.2425 H 0 0 0 0 0 0 9.8541 3.4198 -0.5622 H 0 0 0 0 0 0 11.3463 2.5310 -0.3851 H 0 0 0 0 0 0 13.1854 2.8991 -1.9034 H 0 0 0 0 0 0 14.1313 4.1764 -3.8048 H 0 0 0 0 0 0 12.6498 5.5657 -5.2384 H 0 0 0 0 0 0 10.2110 5.6795 -4.7667 H 0 0 0 0 0 0 9.2480 4.4066 -2.8682 H 0 0 0 0 0 0 8.0543 -0.1802 1.1015 N 0 3 0 0 0 0 7.2137 -0.3597 1.6594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 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 12 1 0 0 0 10 11 1 0 0 0 10 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 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 29 1 0 0 0 22 60 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 23 60 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 30 1 0 0 0 30 31 1 0 0 0 30 51 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 18 1 20 -1 60 1 M END > ZINC03997188 > 2_S_21_4_1_3 > 0.48768 > 6.23815e-05 > 1 > 2_S_21_4_1_3 $$$$ ZINC03997189 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.7293 11.0611 -0.1312 C 0 0 0 0 0 0 0.7326 11.3808 -0.4991 C 0 0 2 0 0 0 0.7103 12.1072 -1.3130 H 0 0 0 0 0 0 1.5126 10.1627 -1.0151 C 0 0 0 0 0 0 2.4905 10.3647 -1.7395 O 0 0 0 0 0 0 1.1267 8.9546 -0.5834 N 0 0 0 0 0 0 1.6608 7.6955 -0.9216 C 0 0 0 0 0 0 1.1421 6.6180 -0.3399 N 0 0 0 0 0 0 1.7450 5.4209 -0.7555 C 0 0 0 0 0 0 2.7439 5.6470 -1.6762 C 0 0 0 0 0 0 2.9605 7.3366 -2.0493 S 0 0 0 0 0 0 1.2820 4.1373 -0.2067 C 0 0 0 0 0 0 1.6845 2.9181 -0.7956 C 0 0 0 0 0 0 1.2450 1.6892 -0.2677 C 0 0 0 0 0 0 0.3988 1.6671 0.8570 C 0 0 0 0 0 0 -0.0168 2.8735 1.4652 C 0 0 0 0 0 0 0.4327 4.0996 0.9232 C 0 0 0 0 0 0 -0.9037 2.8558 2.6466 N 0 3 0 0 0 0 -1.2679 1.7682 3.0808 O 0 0 0 0 0 0 -1.2330 3.9308 3.1389 O 0 5 0 0 0 0 1.5814 12.1789 0.8987 S 0 0 0 0 0 0 3.1074 12.8579 0.3172 C 0 0 0 0 0 0 4.9873 13.2249 -0.8732 C 0 0 0 0 0 0 6.0299 13.1888 -1.7963 C 0 0 0 0 0 0 7.0686 14.1304 -1.6184 C 0 0 0 0 0 0 7.0453 15.0580 -0.5535 C 0 0 0 0 0 0 5.9824 15.0828 0.3774 C 0 0 0 0 0 0 4.9615 14.1521 0.1918 C 0 0 0 0 0 0 3.7839 13.8874 0.8968 N 0 0 0 0 0 0 3.4516 14.6896 2.0841 C 0 0 0 0 0 0 4.0764 14.1148 3.3646 C 0 0 0 0 0 0 3.7544 14.9682 4.5737 C 0 0 0 0 0 0 4.7101 15.8729 5.0836 C 0 0 0 0 0 0 4.4022 16.6684 6.2044 C 0 0 0 0 0 0 3.1396 16.5630 6.8187 C 0 0 0 0 0 0 2.1844 15.6606 6.3131 C 0 0 0 0 0 0 2.4908 14.8641 5.1929 C 0 0 0 0 0 0 -1.2437 10.5374 -0.9388 H 0 0 0 0 0 0 -0.8009 10.4509 0.7702 H 0 0 0 0 0 0 -1.2863 11.9792 0.0593 H 0 0 0 0 0 0 0.3430 8.9222 0.0502 H 0 0 0 0 0 0 3.3732 4.9160 -2.1600 H 0 0 0 0 0 0 2.3280 2.9125 -1.6626 H 0 0 0 0 0 0 1.5551 0.7607 -0.7264 H 0 0 0 0 0 0 0.0665 0.7181 1.2544 H 0 0 0 0 0 0 0.1191 5.0232 1.3874 H 0 0 0 0 0 0 6.0553 12.4795 -2.6135 H 0 0 0 0 0 0 7.9022 14.1417 -2.3126 H 0 0 0 0 0 0 7.8608 15.7652 -0.4484 H 0 0 0 0 0 0 5.9693 15.7932 1.1931 H 0 0 0 0 0 0 3.7644 15.7216 1.9210 H 0 0 0 0 0 0 2.3646 14.7175 2.1785 H 0 0 0 0 0 0 3.7073 13.1038 3.5449 H 0 0 0 0 0 0 5.1590 14.0315 3.2630 H 0 0 0 0 0 0 5.6841 15.9617 4.6259 H 0 0 0 0 0 0 5.1346 17.3590 6.5977 H 0 0 0 0 0 0 2.9045 17.1721 7.6802 H 0 0 0 0 0 0 1.2168 15.5787 6.7875 H 0 0 0 0 0 0 1.7505 14.1739 4.8142 H 0 0 0 0 0 0 3.8336 12.4530 -0.7552 N 0 3 0 0 0 0 3.5351 11.6637 -1.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 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 12 1 0 0 0 10 11 1 0 0 0 10 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 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 29 1 0 0 0 22 60 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 23 60 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 30 1 0 0 0 30 31 1 0 0 0 30 51 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 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 18 1 20 -1 60 1 M END > ZINC03997189 > 2_R_21_4_1_3 > 0.464833 > 8.41133e-05 > 1 > 2_R_21_4_1_3 $$$$ ZINC03997791 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -3.4977 5.7395 2.2343 C 0 0 0 0 0 0 -2.3291 4.8961 1.7226 C 0 0 0 0 0 0 -1.3398 5.7764 1.2166 O 0 0 0 0 0 0 -0.1295 5.2518 0.8131 C 0 0 0 0 0 0 0.1094 3.8612 0.6855 C 0 0 0 0 0 0 1.3685 3.3716 0.2825 C 0 0 0 0 0 0 2.4000 4.2856 -0.0014 C 0 0 0 0 0 0 2.1717 5.6697 0.1088 C 0 0 0 0 0 0 0.9097 6.1662 0.5217 C 0 0 0 0 0 0 0.6305 7.5096 0.6694 O 0 0 0 0 0 0 1.6890 8.4474 0.4693 C 0 0 0 0 0 0 1.2389 9.8804 0.7714 C 0 0 0 0 0 0 1.0656 10.6441 -0.2054 O 0 0 0 0 0 0 1.6311 1.8815 0.2199 C 0 0 1 0 0 0 2.5198 1.6787 -0.3810 H 0 0 0 0 0 0 1.9063 1.3671 1.5564 N 0 0 0 0 0 0 0.9007 1.1399 2.4196 C 0 0 0 0 0 0 0.8132 1.9198 3.5894 C 0 0 0 0 0 0 -0.2164 1.6870 4.5190 C 0 0 0 0 0 0 -1.1563 0.6673 4.2821 C 0 0 0 0 0 0 -1.0712 -0.1083 3.1094 C 0 0 0 0 0 0 -0.0496 0.1222 2.1593 C 0 0 0 0 0 0 0.0125 -0.6472 0.9017 C 0 0 0 0 0 0 0.3472 -0.0478 -0.3370 C 0 0 0 0 0 0 0.3632 -0.7649 -1.4789 N 0 0 0 0 0 0 0.0690 -2.0544 -1.3297 C 0 0 0 0 0 0 -0.2384 -2.6900 -0.1876 N 0 0 0 0 0 0 -0.2712 -1.9745 0.9478 N 0 0 0 0 0 0 0.0999 -3.0166 -2.8284 S 0 0 0 0 0 0 -0.4932 -4.6385 -2.2566 C 0 0 0 0 0 0 -0.6148 -5.5939 -3.4319 C 0 0 0 0 0 0 -1.5503 -5.3309 -4.4564 C 0 0 0 0 0 0 -1.6736 -6.2103 -5.5499 C 0 0 0 0 0 0 -0.8629 -7.3593 -5.6234 C 0 0 0 0 0 0 0.0701 -7.6266 -4.6026 C 0 0 0 0 0 0 0.1955 -6.7484 -3.5090 C 0 0 0 0 0 0 1.0949 -7.0246 -2.5350 F 0 0 0 0 0 0 0.5580 1.3027 -0.4728 O 0 0 0 0 0 0 -3.1671 6.4183 3.0210 H 0 0 0 0 0 0 -3.9179 6.3452 1.4311 H 0 0 0 0 0 0 -4.2911 5.1116 2.6381 H 0 0 0 0 0 0 -2.6765 4.2244 0.9365 H 0 0 0 0 0 0 -1.9252 4.2941 2.5383 H 0 0 0 0 0 0 -0.6616 3.1416 0.9068 H 0 0 0 0 0 0 3.3755 3.9317 -0.2982 H 0 0 0 0 0 0 2.9868 6.3380 -0.1203 H 0 0 0 0 0 0 2.5285 8.2206 1.1272 H 0 0 0 0 0 0 2.0426 8.4024 -0.5615 H 0 0 0 0 0 0 2.6156 0.6487 1.5756 H 0 0 0 0 0 0 1.5300 2.7089 3.7707 H 0 0 0 0 0 0 -0.2836 2.2948 5.4098 H 0 0 0 0 0 0 -1.9487 0.4874 4.9945 H 0 0 0 0 0 0 -1.8081 -0.8779 2.9298 H 0 0 0 0 0 0 0.1898 -5.0304 -1.5022 H 0 0 0 0 0 0 -1.4694 -4.5271 -1.7837 H 0 0 0 0 0 0 -2.1699 -4.4467 -4.4072 H 0 0 0 0 0 0 -2.3880 -6.0002 -6.3333 H 0 0 0 0 0 0 -0.9544 -8.0340 -6.4620 H 0 0 0 0 0 0 0.6948 -8.5058 -4.6538 H 0 0 0 0 0 0 1.1346 10.2113 1.9741 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 60 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 16 1 0 0 0 16 17 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 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 M CHG 1 60 -1 M END > ZINC03997791 > 14_S_38_16_6_15 > 45.9484 > 7.2245e-05 > 1 > 14_S_38_16_6_15 $$$$ ZINC04000530 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.4552 9.7282 -4.8119 C 0 0 0 0 0 0 2.3441 8.5210 -4.5944 C 0 0 0 0 0 0 3.1481 8.4353 -3.4374 C 0 0 0 0 0 0 3.9801 7.3155 -3.2376 C 0 0 0 0 0 0 4.0033 6.2843 -4.1962 C 0 0 0 0 0 0 3.2100 6.3670 -5.3570 C 0 0 0 0 0 0 2.3786 7.4874 -5.5552 C 0 0 0 0 0 0 5.0464 4.8505 -3.9330 S 0 0 0 0 0 0 6.1516 5.2306 -3.0409 O 0 0 0 0 0 0 5.3124 4.2180 -5.2332 O 0 0 0 0 0 0 4.0130 3.7870 -3.0446 N 0 0 1 0 0 0 3.7587 4.1118 -1.6332 C 0 0 0 0 0 0 2.8768 3.1884 -3.7622 C 0 0 0 0 0 0 2.4524 1.8441 -3.1977 C 0 0 0 0 0 0 1.1384 1.6446 -2.7274 C 0 0 0 0 0 0 0.7598 0.3942 -2.2002 C 0 0 0 0 0 0 1.6892 -0.6668 -2.1295 C 0 0 0 0 0 0 3.0008 -0.4664 -2.6229 C 0 0 0 0 0 0 3.3800 0.7845 -3.1469 C 0 0 0 0 0 0 1.2639 -1.9938 -1.5666 C 0 0 0 0 0 0 0.0954 -2.3718 -1.6418 O 0 0 0 0 0 0 2.2296 -2.6655 -0.9237 N 0 0 0 0 0 0 2.0781 -3.8820 -0.3393 N 0 0 0 0 0 0 3.0773 -4.4231 0.2704 C 0 0 0 0 0 0 4.3890 -3.7913 0.5057 C 0 0 0 0 0 0 4.4976 -2.5006 1.0735 C 0 0 0 0 0 0 5.7635 -1.9211 1.2859 C 0 0 0 0 0 0 6.9288 -2.6296 0.9366 C 0 0 0 0 0 0 6.8318 -3.9182 0.3770 C 0 0 0 0 0 0 5.5623 -4.5008 0.1751 C 0 0 0 0 0 0 7.9768 -4.5955 0.0474 O 0 0 0 0 0 0 8.1465 -4.9410 -1.2680 C 0 0 0 0 0 0 8.2048 -3.9546 -2.2765 C 0 0 0 0 0 0 8.3825 -4.3300 -3.6227 C 0 0 0 0 0 0 8.5082 -5.6904 -3.9640 C 0 0 0 0 0 0 8.4585 -6.6756 -2.9590 C 0 0 0 0 0 0 8.2806 -6.3008 -1.6125 C 0 0 0 0 0 0 8.7251 -6.1499 -5.6115 Cl 0 0 0 0 0 0 1.9975 10.5015 -5.3566 H 0 0 0 0 0 0 0.5679 9.4618 -5.3872 H 0 0 0 0 0 0 1.1245 10.1466 -3.8607 H 0 0 0 0 0 0 3.1341 9.2277 -2.7024 H 0 0 0 0 0 0 4.6033 7.2406 -2.3581 H 0 0 0 0 0 0 3.2483 5.5732 -6.0890 H 0 0 0 0 0 0 1.7733 7.5515 -6.4485 H 0 0 0 0 0 0 3.3330 3.2594 -1.1036 H 0 0 0 0 0 0 4.6901 4.3764 -1.1314 H 0 0 0 0 0 0 3.0714 4.9539 -1.5520 H 0 0 0 0 0 0 3.1470 3.0271 -4.8067 H 0 0 0 0 0 0 2.0404 3.8885 -3.7672 H 0 0 0 0 0 0 0.4140 2.4450 -2.7678 H 0 0 0 0 0 0 -0.2509 0.2448 -1.8451 H 0 0 0 0 0 0 3.7261 -1.2670 -2.6156 H 0 0 0 0 0 0 4.3856 0.9363 -3.5149 H 0 0 0 0 0 0 3.1503 -2.2591 -0.8689 H 0 0 0 0 0 0 2.9514 -5.4430 0.6360 H 0 0 0 0 0 0 3.6090 -1.9552 1.3616 H 0 0 0 0 0 0 5.8423 -0.9357 1.7227 H 0 0 0 0 0 0 7.9013 -2.1876 1.1004 H 0 0 0 0 0 0 5.4953 -5.4921 -0.2503 H 0 0 0 0 0 0 8.1133 -2.9099 -2.0179 H 0 0 0 0 0 0 8.4251 -3.5758 -4.3948 H 0 0 0 0 0 0 8.5591 -7.7181 -3.2229 H 0 0 0 0 0 0 8.2462 -7.0565 -0.8416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 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 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 24 25 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 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC04000530 > 16.9612 > 8.59215e-05 > 1 > 11_S_8_13_12 $$$$ ZINC04000564 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.5173 1.9494 2.1862 C 0 0 0 0 0 0 -10.7695 1.8284 0.8773 C 0 0 0 0 0 0 -11.1614 0.9130 -0.1095 C 0 0 0 0 0 0 -10.3874 0.8908 -1.2788 C 0 0 0 0 0 0 -9.3299 1.6981 -1.4383 N 0 0 0 0 0 0 -9.0531 2.5220 -0.4373 C 0 0 0 0 0 0 -9.7100 2.6343 0.7123 N 0 0 0 0 0 0 -7.6409 3.5762 -0.6920 S 0 0 0 0 0 0 -7.5925 4.5193 0.8576 C 0 0 0 0 0 0 -6.4248 5.4874 0.8273 C 0 0 0 0 0 0 -6.6265 6.8330 0.4587 C 0 0 0 0 0 0 -5.5387 7.7272 0.4226 C 0 0 0 0 0 0 -4.2360 7.2842 0.7389 C 0 0 0 0 0 0 -4.0416 5.9360 1.1243 C 0 0 0 0 0 0 -5.1298 5.0424 1.1615 C 0 0 0 0 0 0 -3.0869 8.2499 0.6835 C 0 0 0 0 0 0 -3.2445 9.4455 0.9281 O 0 0 0 0 0 0 -1.9288 7.7137 0.2739 N 0 0 0 0 0 0 -0.7646 8.3954 0.1143 N 0 0 0 0 0 0 0.2763 7.7831 -0.3378 C 0 0 0 0 0 0 0.3184 6.3880 -0.8164 C 0 0 0 0 0 0 -0.6219 5.8998 -1.7504 C 0 0 0 0 0 0 -0.5657 4.5607 -2.1758 C 0 0 0 0 0 0 0.4260 3.6967 -1.6706 C 0 0 0 0 0 0 1.4026 4.1801 -0.7677 C 0 0 0 0 0 0 1.3369 5.5322 -0.3464 C 0 0 0 0 0 0 2.3713 3.2916 -0.3483 O 0 0 0 0 0 0 3.3014 3.7177 0.6360 C 0 0 0 0 0 0 0.4638 2.3969 -2.1050 O 0 0 0 0 0 0 -0.0058 1.4184 -1.2992 C 0 0 0 0 0 0 -0.5369 1.5962 -0.1995 O 0 0 0 0 0 0 0.1650 0.0871 -1.8788 C 0 0 0 0 0 0 -0.1761 -1.1431 -1.3840 C 0 0 0 0 0 0 0.2160 -2.1016 -2.3602 C 0 0 0 0 0 0 0.7696 -1.3881 -3.3846 C 0 0 0 0 0 0 0.7460 -0.0552 -3.1084 O 0 0 0 0 0 0 -10.6999 -0.0524 -2.4189 C 0 0 0 0 0 0 -11.0948 1.2663 2.9226 H 0 0 0 0 0 0 -11.4481 2.9643 2.5791 H 0 0 0 0 0 0 -12.5719 1.7087 2.0537 H 0 0 0 0 0 0 -12.0116 0.2595 0.0231 H 0 0 0 0 0 0 -7.4893 3.8354 1.7007 H 0 0 0 0 0 0 -8.5313 5.0585 0.9882 H 0 0 0 0 0 0 -7.6150 7.1840 0.1990 H 0 0 0 0 0 0 -5.7010 8.7588 0.1416 H 0 0 0 0 0 0 -3.0621 5.5736 1.4007 H 0 0 0 0 0 0 -4.9696 4.0117 1.4450 H 0 0 0 0 0 0 -1.9050 6.7310 0.0507 H 0 0 0 0 0 0 1.2155 8.3373 -0.3580 H 0 0 0 0 0 0 -1.3861 6.5518 -2.1514 H 0 0 0 0 0 0 -1.2897 4.1907 -2.8876 H 0 0 0 0 0 0 2.0579 5.9316 0.3505 H 0 0 0 0 0 0 3.9235 4.5353 0.2696 H 0 0 0 0 0 0 2.7988 4.0263 1.5537 H 0 0 0 0 0 0 3.9630 2.8885 0.8867 H 0 0 0 0 0 0 -0.6516 -1.3206 -0.4299 H 0 0 0 0 0 0 0.1069 -3.1758 -2.3184 H 0 0 0 0 0 0 1.2071 -1.6547 -4.3363 H 0 0 0 0 0 0 -10.1770 -0.9977 -2.2758 H 0 0 0 0 0 0 -11.7698 -0.2512 -2.4759 H 0 0 0 0 0 0 -10.3827 0.3744 -3.3709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 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 10 1 0 0 0 9 42 1 0 0 0 9 43 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 16 1 0 0 0 14 15 1 0 0 0 14 46 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 18 48 1 0 0 0 19 20 2 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 29 1 0 0 0 25 26 1 0 0 0 25 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 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC04000564 > -64.8509 > 6.66971e-05 > 1 $$$$ ZINC04000592 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.9864 3.4482 0.4322 C 0 0 0 0 0 0 -8.5489 2.9282 0.3809 C 0 0 0 0 0 0 -8.5714 1.5345 0.6487 O 0 0 0 0 0 0 -7.3791 0.8386 0.6373 C 0 0 0 0 0 0 -6.1180 1.4409 0.3995 C 0 0 0 0 0 0 -4.9302 0.6810 0.3981 C 0 0 0 0 0 0 -5.0139 -0.7062 0.6424 C 0 0 0 0 0 0 -6.2583 -1.3164 0.8802 C 0 0 0 0 0 0 -7.4493 -0.5508 0.8817 C 0 0 0 0 0 0 -8.7018 -1.0816 1.1097 O 0 0 0 0 0 0 -8.8231 -2.4794 1.3314 C 0 0 0 0 0 0 -10.2652 -2.9076 1.5470 C 0 0 0 0 0 0 -10.5421 -4.1961 2.0512 C 0 0 0 0 0 0 -11.8746 -4.6109 2.2465 C 0 0 0 0 0 0 -12.9364 -3.7409 1.9351 C 0 0 0 0 0 0 -12.6668 -2.4564 1.4269 C 0 0 0 0 0 0 -11.3349 -2.0406 1.2311 C 0 0 0 0 0 0 -14.8449 -4.3374 2.2156 Br 0 0 0 0 0 0 -3.6545 1.3879 0.1749 C 0 0 0 0 0 0 -2.4258 1.0823 0.6529 C 0 0 0 0 0 0 -2.1901 -0.0122 1.5366 C 0 0 0 0 0 0 -1.9521 -0.8874 2.2583 N 0 0 0 0 0 0 -1.2796 1.9130 0.2765 C 0 0 0 0 0 0 -1.3867 2.9444 -0.3857 O 0 0 0 0 0 0 -0.0980 1.4742 0.7584 N 0 0 0 0 0 0 1.1951 2.0007 0.5057 C 0 0 0 0 0 0 2.1521 1.9089 1.5386 C 0 0 0 0 0 0 3.4678 2.3627 1.3293 C 0 0 0 0 0 0 3.8383 2.8879 0.0769 C 0 0 0 0 0 0 2.9001 2.9640 -0.9754 C 0 0 0 0 0 0 1.5759 2.5255 -0.7516 C 0 0 0 0 0 0 3.3141 3.4889 -2.3231 C 0 0 0 0 0 0 2.4799 3.4814 -3.2553 O 0 0 0 0 0 0 -10.6077 2.9461 -0.3095 H 0 0 0 0 0 0 -10.4281 3.2733 1.4133 H 0 0 0 0 0 0 -10.0218 4.5190 0.2323 H 0 0 0 0 0 0 -7.9438 3.4496 1.1242 H 0 0 0 0 0 0 -8.1244 3.1208 -0.6057 H 0 0 0 0 0 0 -6.0377 2.5015 0.2184 H 0 0 0 0 0 0 -4.1353 -1.3329 0.6292 H 0 0 0 0 0 0 -6.2686 -2.3802 1.0572 H 0 0 0 0 0 0 -8.4329 -3.0297 0.4738 H 0 0 0 0 0 0 -8.2450 -2.7649 2.2117 H 0 0 0 0 0 0 -9.7315 -4.8690 2.2906 H 0 0 0 0 0 0 -12.0862 -5.5962 2.6346 H 0 0 0 0 0 0 -13.4828 -1.7909 1.1873 H 0 0 0 0 0 0 -11.1374 -1.0525 0.8391 H 0 0 0 0 0 0 -3.7372 2.2480 -0.4772 H 0 0 0 0 0 0 -0.1105 0.6942 1.3959 H 0 0 0 0 0 0 1.8863 1.4977 2.5005 H 0 0 0 0 0 0 4.1991 2.3027 2.1207 H 0 0 0 0 0 0 4.8494 3.2286 -0.0985 H 0 0 0 0 0 0 0.8741 2.5859 -1.5720 H 0 0 0 0 0 0 4.4870 3.9011 -2.4698 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC04000592 > 19.9407 > 0.000117641 > 1 $$$$ ZINC04000593 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.1253 3.2287 -1.1742 C 0 0 0 0 0 0 -3.1727 3.3112 0.3523 C 0 0 0 0 0 0 -3.7778 4.5434 0.7107 O 0 0 0 0 0 0 -3.8267 4.8910 2.0459 C 0 0 0 0 0 0 -3.4824 4.0083 3.1007 C 0 0 0 0 0 0 -3.5546 4.4141 4.4492 C 0 0 0 0 0 0 -3.9882 5.7245 4.7384 C 0 0 0 0 0 0 -4.3258 6.6128 3.7025 C 0 0 0 0 0 0 -4.2471 6.2050 2.3491 C 0 0 0 0 0 0 -4.5623 7.0235 1.2847 O 0 0 0 0 0 0 -4.7629 8.4084 1.5323 C 0 0 0 0 0 0 -4.9978 9.1935 0.2529 C 0 0 0 0 0 0 -4.8289 10.5944 0.2510 C 0 0 0 0 0 0 -5.0584 11.3353 -0.9255 C 0 0 0 0 0 0 -5.4620 10.6793 -2.1039 C 0 0 0 0 0 0 -5.6367 9.2827 -2.1066 C 0 0 0 0 0 0 -5.4075 8.5411 -0.9307 C 0 0 0 0 0 0 -5.7949 11.7417 -3.7885 Br 0 0 0 0 0 0 -3.1768 3.4410 5.4954 C 0 0 0 0 0 0 -2.5324 3.5950 6.6775 C 0 0 0 0 0 0 -2.3927 2.4504 7.5159 C 0 0 0 0 0 0 -2.3436 1.5233 8.2084 N 0 0 0 0 0 0 -1.9395 4.8458 7.1576 C 0 0 0 0 0 0 -1.5691 5.7546 6.4199 O 0 0 0 0 0 0 -1.8520 4.9084 8.5030 N 0 0 0 0 0 0 -1.3517 5.9607 9.3161 C 0 0 0 0 0 0 -1.8740 6.0615 10.6236 C 0 0 0 0 0 0 -1.4064 7.0546 11.5036 C 0 0 0 0 0 0 -0.3986 7.9430 11.0857 C 0 0 0 0 0 0 0.1520 7.8451 9.7895 C 0 0 0 0 0 0 -0.3311 6.8524 8.9067 C 0 0 0 0 0 0 1.2492 8.7825 9.3636 C 0 0 0 0 0 0 1.7588 8.6413 8.2302 O 0 0 0 0 0 0 -2.6659 2.2963 -1.5019 H 0 0 0 0 0 0 -2.5454 4.0538 -1.5884 H 0 0 0 0 0 0 -4.1283 3.2790 -1.5979 H 0 0 0 0 0 0 -3.7510 2.4748 0.7471 H 0 0 0 0 0 0 -2.1600 3.2508 0.7547 H 0 0 0 0 0 0 -3.1516 3.0035 2.8921 H 0 0 0 0 0 0 -4.0595 6.0706 5.7589 H 0 0 0 0 0 0 -4.6384 7.6071 3.9793 H 0 0 0 0 0 0 -5.6333 8.5515 2.1739 H 0 0 0 0 0 0 -3.8917 8.8234 2.0426 H 0 0 0 0 0 0 -4.5188 11.1030 1.1527 H 0 0 0 0 0 0 -4.9249 12.4069 -0.9269 H 0 0 0 0 0 0 -5.9460 8.7816 -3.0115 H 0 0 0 0 0 0 -5.5426 7.4686 -0.9397 H 0 0 0 0 0 0 -3.5155 2.4372 5.2832 H 0 0 0 0 0 0 -2.2450 4.1419 9.0233 H 0 0 0 0 0 0 -2.6425 5.3844 10.9638 H 0 0 0 0 0 0 -1.8111 7.1371 12.5007 H 0 0 0 0 0 0 -0.0266 8.7055 11.7559 H 0 0 0 0 0 0 0.1137 6.7920 7.9231 H 0 0 0 0 0 0 1.6223 9.6687 10.1653 O 0 5 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 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 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 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC04000593 > 26.407 > 9.90516e-05 > 1 $$$$ ZINC04000619 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -9.4744 -5.8157 0.5239 C 0 0 0 0 0 0 -9.0468 -6.1093 -0.8296 N 0 0 0 0 0 0 -9.6868 -6.7953 -1.7888 C 0 0 0 0 0 0 -9.0269 -6.8954 -2.9410 N 0 0 0 0 0 0 -7.8461 -6.2157 -2.7236 N 0 0 0 0 0 0 -7.9065 -5.7716 -1.4621 C 0 0 0 0 0 0 -6.6501 -4.8306 -0.6588 S 0 0 0 0 0 0 -5.3794 -4.8712 -1.9558 C 0 0 0 0 0 0 -4.1471 -4.1308 -1.4737 C 0 0 0 0 0 0 -3.1217 -4.8251 -0.8000 C 0 0 0 0 0 0 -1.9791 -4.1360 -0.3488 C 0 0 0 0 0 0 -1.8541 -2.7445 -0.5520 C 0 0 0 0 0 0 -2.8801 -2.0545 -1.2410 C 0 0 0 0 0 0 -4.0227 -2.7438 -1.6928 C 0 0 0 0 0 0 -0.6264 -2.0283 -0.0653 C 0 0 0 0 0 0 0.4633 -2.5974 -0.0131 O 0 0 0 0 0 0 -0.8425 -0.7788 0.3694 N 0 0 0 0 0 0 0.1147 0.0542 0.8526 N 0 0 0 0 0 0 -0.2176 1.2181 1.2999 C 0 0 0 0 0 0 -1.5959 1.7276 1.4742 C 0 0 0 0 0 0 -2.5696 0.9433 2.1364 C 0 0 0 0 0 0 -3.8804 1.4220 2.3089 C 0 0 0 0 0 0 -4.2253 2.6973 1.8301 C 0 0 0 0 0 0 -3.2599 3.4945 1.1869 C 0 0 0 0 0 0 -1.9343 3.0226 1.0050 C 0 0 0 0 0 0 -0.9474 3.7595 0.3809 O 0 0 0 0 0 0 -1.2669 5.0446 -0.1376 C 0 0 0 0 0 0 -0.0775 5.6947 -0.8215 C 0 0 0 0 0 0 0.9573 4.9072 -1.3680 C 0 0 0 0 0 0 2.0498 5.5171 -2.0157 C 0 0 0 0 0 0 2.1211 6.9263 -2.1327 C 0 0 0 0 0 0 1.0758 7.7081 -1.5901 C 0 0 0 0 0 0 -0.0163 7.0977 -0.9421 C 0 0 0 0 0 0 3.2636 7.6054 -2.8114 C 0 0 0 0 0 0 3.3529 8.8286 -2.9327 O 0 0 0 0 0 0 4.1868 6.7455 -3.2782 O 0 0 0 0 0 0 5.3298 7.2508 -3.9452 C 0 0 0 0 0 0 -9.5232 -4.7357 0.6663 H 0 0 0 0 0 0 -10.4586 -6.2454 0.7115 H 0 0 0 0 0 0 -8.7604 -6.2363 1.2327 H 0 0 0 0 0 0 -10.6630 -7.2354 -1.6445 H 0 0 0 0 0 0 -5.7613 -4.4095 -2.8673 H 0 0 0 0 0 0 -5.1259 -5.9047 -2.1961 H 0 0 0 0 0 0 -3.2068 -5.8884 -0.6271 H 0 0 0 0 0 0 -1.1929 -4.6761 0.1611 H 0 0 0 0 0 0 -2.7973 -0.9958 -1.4395 H 0 0 0 0 0 0 -4.8033 -2.2064 -2.2121 H 0 0 0 0 0 0 -1.7789 -0.4076 0.3400 H 0 0 0 0 0 0 0.5892 1.9025 1.5652 H 0 0 0 0 0 0 -2.3083 -0.0297 2.5293 H 0 0 0 0 0 0 -4.6174 0.8145 2.8153 H 0 0 0 0 0 0 -5.2310 3.0701 1.9637 H 0 0 0 0 0 0 -3.5660 4.4703 0.8427 H 0 0 0 0 0 0 -2.0720 4.9666 -0.8698 H 0 0 0 0 0 0 -1.6031 5.6951 0.6714 H 0 0 0 0 0 0 0.9185 3.8297 -1.2911 H 0 0 0 0 0 0 2.8291 4.8873 -2.4205 H 0 0 0 0 0 0 1.1088 8.7860 -1.6704 H 0 0 0 0 0 0 -0.8063 7.7128 -0.5363 H 0 0 0 0 0 0 5.0432 7.8157 -4.8332 H 0 0 0 0 0 0 5.9058 7.9038 -3.2882 H 0 0 0 0 0 0 5.9725 6.4278 -4.2570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 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 42 1 0 0 0 8 43 1 0 0 0 9 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 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 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC04000619 > 33.7398 > 9.51494e-05 > 1 $$$$ ZINC04000653 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 2.5371 5.2354 1.0083 C 0 0 0 0 0 0 1.3265 5.9508 0.9826 C 0 0 0 0 0 0 0.1020 5.2644 0.8703 C 0 0 0 0 0 0 0.0705 3.8513 0.7821 C 0 0 0 0 0 0 1.2996 3.1383 0.8091 C 0 0 0 0 0 0 2.5230 3.8313 0.9217 C 0 0 0 0 0 0 1.3067 1.7319 0.7235 C 0 0 0 0 0 0 0.0960 1.0269 0.6109 C 0 0 0 0 0 0 -1.1243 1.7255 0.5835 C 0 0 0 0 0 0 -1.1525 3.1362 0.6681 C 0 0 0 0 0 0 -2.4930 3.8636 0.6356 C 0 0 0 0 0 0 -3.6053 2.9849 0.5180 O 0 0 0 0 0 0 -4.8704 3.5306 0.4784 C 0 0 0 0 0 0 -5.1437 4.9198 0.5477 C 0 0 0 0 0 0 -6.4710 5.3870 0.4997 C 0 0 0 0 0 0 -7.5371 4.4776 0.3824 C 0 0 0 0 0 0 -7.2815 3.0916 0.3124 C 0 0 0 0 0 0 -5.9489 2.6310 0.3611 C 0 0 0 0 0 0 -8.4319 2.0946 0.1848 C 0 0 1 0 0 0 -9.2350 2.3181 -1.0948 C 0 0 0 0 0 0 -10.4352 2.9538 -1.0887 C 0 0 0 0 0 0 -11.2597 3.1567 -2.3672 C 0 0 0 0 0 0 -10.4173 3.0177 -3.6424 C 0 0 0 0 0 0 -9.5462 1.7595 -3.6043 C 0 0 0 0 0 0 -8.6870 1.7229 -2.3419 C 0 0 0 0 0 0 -7.5942 1.1593 -2.4076 O 0 0 0 0 0 0 -11.0081 3.4077 0.1148 N 0 0 0 0 0 0 -10.5749 2.8078 1.3127 C 0 0 0 0 0 0 -9.3791 2.1676 1.3806 C 0 0 0 0 0 0 -8.9747 1.4224 2.6018 C 0 0 0 0 0 0 -7.8928 0.8474 2.7248 O 0 0 0 0 0 0 -9.9743 1.3125 3.7515 C 0 0 0 0 0 0 -10.8527 2.5629 3.8402 C 0 0 0 0 0 0 -11.5430 2.8607 2.5024 C 0 0 0 0 0 0 -11.8716 4.5976 0.1367 C 0 0 0 0 0 0 -13.3729 4.2635 0.0290 C 0 0 0 0 0 0 -14.2353 5.5228 0.0552 C 0 0 0 0 0 0 -13.6633 6.6303 0.1558 O 0 0 0 0 0 0 3.4760 5.7627 1.0945 H 0 0 0 0 0 0 1.3349 7.0291 1.0490 H 0 0 0 0 0 0 -0.8068 5.8461 0.8537 H 0 0 0 0 0 0 3.4563 3.2881 0.9421 H 0 0 0 0 0 0 2.2391 1.1873 0.7437 H 0 0 0 0 0 0 0.0998 -0.0513 0.5452 H 0 0 0 0 0 0 -2.0448 1.1659 0.4964 H 0 0 0 0 0 0 -2.5876 4.4441 1.5547 H 0 0 0 0 0 0 -2.4862 4.5520 -0.2110 H 0 0 0 0 0 0 -4.3550 5.6495 0.6379 H 0 0 0 0 0 0 -6.6753 6.4462 0.5527 H 0 0 0 0 0 0 -8.5526 4.8474 0.3464 H 0 0 0 0 0 0 -5.7467 1.5710 0.3078 H 0 0 0 0 0 0 -8.0296 1.0803 0.1466 H 0 0 0 0 0 0 -12.0485 2.4032 -2.3700 H 0 0 0 0 0 0 -11.7631 4.1213 -2.4011 H 0 0 0 0 0 0 -9.7802 3.8969 -3.7525 H 0 0 0 0 0 0 -11.0679 2.9990 -4.5170 H 0 0 0 0 0 0 -8.8985 1.7178 -4.4798 H 0 0 0 0 0 0 -10.1700 0.8661 -3.6198 H 0 0 0 0 0 0 -9.4318 1.1609 4.6846 H 0 0 0 0 0 0 -10.5894 0.4282 3.5869 H 0 0 0 0 0 0 -10.2388 3.4180 4.1285 H 0 0 0 0 0 0 -11.5999 2.4434 4.6251 H 0 0 0 0 0 0 -12.0537 3.8177 2.5940 H 0 0 0 0 0 0 -12.3216 2.1181 2.3231 H 0 0 0 0 0 0 -11.6857 5.1807 1.0384 H 0 0 0 0 0 0 -11.5867 5.2838 -0.6606 H 0 0 0 0 0 0 -13.5927 3.7294 -0.8930 H 0 0 0 0 0 0 -13.6940 3.6238 0.8483 H 0 0 0 0 0 0 -15.4683 5.3468 -0.0274 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 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 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 19 1 0 0 0 18 51 1 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 37 38 2 0 0 0 37 69 1 0 0 0 M CHG 1 69 -1 M END > ZINC04000653 > 23.0261 > 0.000115016 > 1 > 19_ANR_17_20_29_52 $$$$ ZINC04000753 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.5123 -0.9584 3.9711 C 0 0 0 0 0 0 8.7969 -1.8082 2.7448 C 0 0 0 0 0 0 9.8886 -2.7029 2.7688 C 0 0 0 0 0 0 10.1732 -3.5110 1.6524 C 0 0 0 0 0 0 9.3650 -3.4309 0.5042 C 0 0 0 0 0 0 8.2762 -2.5396 0.4727 C 0 0 0 0 0 0 7.9866 -1.7168 1.5842 C 0 0 0 0 0 0 6.7935 -0.7699 1.5339 C 0 0 0 0 0 0 6.2848 -0.5925 0.2183 O 0 0 0 0 0 0 5.0720 0.0456 0.1720 C 0 0 0 0 0 0 4.9708 1.4382 0.3959 C 0 0 0 0 0 0 3.6921 2.0475 0.3351 C 0 0 0 0 0 0 2.5308 1.2966 0.0526 C 0 0 0 0 0 0 2.6592 -0.0901 -0.1832 C 0 0 0 0 0 0 3.9202 -0.7096 -0.1245 C 0 0 0 0 0 0 4.0736 -2.8182 -0.4671 I 0 0 0 0 0 0 1.2450 2.0183 -0.0147 C 0 0 0 0 0 0 0.1386 1.7216 -0.7359 C 0 0 0 0 0 0 0.0695 0.6156 -1.6335 C 0 0 0 0 0 0 -0.0311 -0.2673 -2.3769 N 0 0 0 0 0 0 -1.0437 2.5786 -0.6204 C 0 0 0 0 0 0 -1.0465 3.6338 0.0125 O 0 0 0 0 0 0 -2.1182 2.1344 -1.3054 N 0 0 0 0 0 0 -3.4258 2.6856 -1.3288 C 0 0 0 0 0 0 -4.1735 2.5438 -2.5171 C 0 0 0 0 0 0 -5.4952 3.0224 -2.5855 C 0 0 0 0 0 0 -6.0833 3.6244 -1.4570 C 0 0 0 0 0 0 -5.3581 3.7524 -0.2524 C 0 0 0 0 0 0 -4.0256 3.2866 -0.1971 C 0 0 0 0 0 0 -6.0055 4.3623 0.9610 C 0 0 0 0 0 0 -5.3604 4.4036 2.0321 O 0 0 0 0 0 0 6.1362 2.1305 0.6559 O 0 0 0 0 0 0 6.0618 3.5357 0.8442 C 0 0 0 0 0 0 7.4759 -1.0747 4.2889 H 0 0 0 0 0 0 9.1493 -1.2423 4.8090 H 0 0 0 0 0 0 8.6937 0.0946 3.7541 H 0 0 0 0 0 0 10.5141 -2.7769 3.6464 H 0 0 0 0 0 0 11.0091 -4.1947 1.6781 H 0 0 0 0 0 0 9.5765 -4.0528 -0.3533 H 0 0 0 0 0 0 7.6600 -2.4921 -0.4139 H 0 0 0 0 0 0 7.0922 0.1966 1.9388 H 0 0 0 0 0 0 6.0142 -1.1708 2.1845 H 0 0 0 0 0 0 3.5782 3.1082 0.4989 H 0 0 0 0 0 0 1.8018 -0.7124 -0.3860 H 0 0 0 0 0 0 1.1997 2.8897 0.6262 H 0 0 0 0 0 0 -1.9979 1.3285 -1.8981 H 0 0 0 0 0 0 -3.7405 2.0746 -3.3875 H 0 0 0 0 0 0 -6.0659 2.9236 -3.4962 H 0 0 0 0 0 0 -7.1016 3.9858 -1.4951 H 0 0 0 0 0 0 -3.4903 3.3876 0.7369 H 0 0 0 0 0 0 5.6653 4.0368 -0.0400 H 0 0 0 0 0 0 5.4503 3.7905 1.7108 H 0 0 0 0 0 0 7.0632 3.9272 1.0222 H 0 0 0 0 0 0 -7.1758 4.7951 0.8605 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 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 43 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 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 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 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 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC04000753 > 29.0677 > 6.35638e-05 > 1 $$$$ ZINC04000754 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.6377 -1.7521 3.2471 C 0 0 0 0 0 0 -9.1426 -1.9141 1.8225 C 0 0 0 0 0 0 -10.3237 -2.6509 1.5893 C 0 0 0 0 0 0 -10.8120 -2.8191 0.2801 C 0 0 0 0 0 0 -10.1207 -2.2507 -0.8051 C 0 0 0 0 0 0 -8.9423 -1.5145 -0.5795 C 0 0 0 0 0 0 -8.4437 -1.3391 0.7310 C 0 0 0 0 0 0 -7.1655 -0.5429 0.9651 C 0 0 0 0 0 0 -6.5926 -0.0375 -0.2364 O 0 0 0 0 0 0 -5.2364 0.2139 -0.2455 C 0 0 0 0 0 0 -4.5097 0.7462 0.8558 C 0 0 0 0 0 0 -3.1156 0.9571 0.7212 C 0 0 0 0 0 0 -2.4298 0.6390 -0.4726 C 0 0 0 0 0 0 -3.1678 0.1273 -1.5558 C 0 0 0 0 0 0 -4.5545 -0.0764 -1.4458 C 0 0 0 0 0 0 -5.6201 -0.8642 -3.1297 I 0 0 0 0 0 0 -0.9706 0.8171 -0.6341 C 0 0 0 0 0 0 0.0386 0.6291 0.2494 C 0 0 0 0 0 0 1.3704 0.9557 -0.1369 C 0 0 0 0 0 0 2.4459 1.2611 -0.4395 N 0 0 0 0 0 0 -0.1426 0.0774 1.5894 C 0 0 0 0 0 0 -0.9572 -0.8029 1.8603 O 0 0 0 0 0 0 0.7088 0.5853 2.5019 N 0 0 0 0 0 0 0.6092 0.4561 3.9100 C 0 0 0 0 0 0 1.7962 0.3677 4.6669 C 0 0 0 0 0 0 1.7338 0.3095 6.0728 C 0 0 0 0 0 0 0.4867 0.3677 6.7261 C 0 0 0 0 0 0 -0.7073 0.4826 5.9815 C 0 0 0 0 0 0 -0.6375 0.5154 4.5731 C 0 0 0 0 0 0 -2.0364 0.5905 6.6769 C 0 0 0 0 0 0 -3.0639 0.7640 5.9832 O 0 0 0 0 0 0 -5.1784 1.0890 2.0112 O 0 0 0 0 0 0 -4.4598 1.0085 3.2394 C 0 0 0 0 0 0 -8.5760 -0.6973 3.5167 H 0 0 0 0 0 0 -9.2976 -2.2400 3.9644 H 0 0 0 0 0 0 -7.6458 -2.1922 3.3557 H 0 0 0 0 0 0 -10.8610 -3.0926 2.4159 H 0 0 0 0 0 0 -11.7159 -3.3849 0.1092 H 0 0 0 0 0 0 -10.4908 -2.3782 -1.8115 H 0 0 0 0 0 0 -8.4205 -1.0843 -1.4219 H 0 0 0 0 0 0 -6.4531 -1.1823 1.4898 H 0 0 0 0 0 0 -7.4196 0.2938 1.6158 H 0 0 0 0 0 0 -2.5634 1.3811 1.5450 H 0 0 0 0 0 0 -2.6735 -0.1239 -2.4821 H 0 0 0 0 0 0 -0.6830 1.1945 -1.6047 H 0 0 0 0 0 0 1.4677 1.1648 2.1820 H 0 0 0 0 0 0 2.7589 0.3364 4.1797 H 0 0 0 0 0 0 2.6384 0.2308 6.6562 H 0 0 0 0 0 0 0.4284 0.3376 7.8053 H 0 0 0 0 0 0 -1.5602 0.6079 4.0192 H 0 0 0 0 0 0 -5.1619 1.0142 4.0732 H 0 0 0 0 0 0 -3.8784 0.0877 3.3121 H 0 0 0 0 0 0 -3.7937 1.8611 3.3738 H 0 0 0 0 0 0 -2.0675 0.5225 7.9256 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 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 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 43 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 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 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 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 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC04000754 > 27.2221 > 0.000102372 > 1 $$$$ ZINC04000984 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.0630 0.2495 2.0848 C 0 0 0 0 0 0 1.5672 0.5583 1.9782 C 0 0 0 0 0 0 1.1137 1.0536 3.2255 O 0 0 0 0 0 0 -0.1609 1.4422 3.3743 C 0 0 0 0 0 0 -0.9835 1.3691 2.4601 O 0 0 0 0 0 0 -0.4816 1.9214 4.7136 C 0 0 0 0 0 0 -1.7900 2.2148 5.2355 C 0 0 0 0 0 0 -3.1218 2.2031 4.7585 C 0 0 0 0 0 0 -4.2125 2.5403 5.5868 C 0 0 0 0 0 0 -3.9818 2.9158 6.9344 C 0 0 0 0 0 0 -2.6667 2.9438 7.4385 C 0 0 0 0 0 0 -1.6076 2.5951 6.5857 C 0 0 0 0 0 0 -0.2688 2.5609 6.8947 O 0 0 0 0 0 0 0.3949 2.1762 5.7568 C 0 0 0 0 0 0 1.8491 2.1288 5.8790 C 0 0 0 0 0 0 2.6729 2.8921 5.0234 C 0 0 0 0 0 0 4.0753 2.8451 5.1481 C 0 0 0 0 0 0 4.6663 2.0380 6.1387 C 0 0 0 0 0 0 3.8530 1.2826 7.0047 C 0 0 0 0 0 0 2.4508 1.3318 6.8757 C 0 0 0 0 0 0 -5.4525 2.4813 5.0018 O 0 0 0 0 0 0 -6.6155 2.6061 5.8232 C 0 0 0 0 0 0 -7.8501 2.2684 4.9818 C 0 0 0 0 0 0 -8.9675 2.2371 5.4951 O 0 0 0 0 0 0 -7.6058 2.0094 3.6907 N 0 0 0 0 0 0 -8.5075 1.6110 2.7596 N 0 0 0 0 0 0 -8.0838 1.2923 1.5819 C 0 0 0 0 0 0 -6.6651 1.1905 1.1640 C 0 0 0 0 0 0 -5.7392 0.4622 1.9495 C 0 0 0 0 0 0 -4.3867 0.3781 1.5745 C 0 0 0 0 0 0 -3.9491 1.0128 0.4007 C 0 0 0 0 0 0 -4.8653 1.7151 -0.4047 C 0 0 0 0 0 0 -6.2334 1.8083 -0.0381 C 0 0 0 0 0 0 -7.1716 2.4865 -0.7921 O 0 0 0 0 0 0 -6.7475 3.1434 -1.9777 C 0 0 0 0 0 0 3.6299 1.1453 2.3398 H 0 0 0 0 0 0 3.2539 -0.4965 2.8567 H 0 0 0 0 0 0 3.4495 -0.1361 1.1416 H 0 0 0 0 0 0 1.0114 -0.3422 1.7130 H 0 0 0 0 0 0 1.3899 1.2987 1.1967 H 0 0 0 0 0 0 -3.3024 1.9267 3.7307 H 0 0 0 0 0 0 -4.7937 3.1899 7.5924 H 0 0 0 0 0 0 -2.4659 3.2280 8.4600 H 0 0 0 0 0 0 2.2231 3.5135 4.2629 H 0 0 0 0 0 0 4.6964 3.4300 4.4853 H 0 0 0 0 0 0 5.7418 2.0019 6.2374 H 0 0 0 0 0 0 4.3032 0.6666 7.7697 H 0 0 0 0 0 0 1.8292 0.7536 7.5440 H 0 0 0 0 0 0 -6.5746 1.9164 6.6674 H 0 0 0 0 0 0 -6.7093 3.6229 6.2064 H 0 0 0 0 0 0 -6.6433 2.0766 3.3863 H 0 0 0 0 0 0 -8.8325 1.0915 0.8148 H 0 0 0 0 0 0 -6.0665 -0.0390 2.8498 H 0 0 0 0 0 0 -3.6834 -0.1694 2.1866 H 0 0 0 0 0 0 -2.9074 0.9565 0.1171 H 0 0 0 0 0 0 -4.4870 2.1788 -1.3023 H 0 0 0 0 0 0 -6.0033 3.9118 -1.7641 H 0 0 0 0 0 0 -6.3424 2.4364 -2.7028 H 0 0 0 0 0 0 -7.6031 3.6348 -2.4409 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 39 1 0 0 0 2 40 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 41 1 0 0 0 9 10 1 0 0 0 9 21 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 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 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 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 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC04000984 > 20.2095 > 8.19644e-05 > 1 $$$$ ZINC04001159 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -3.3346 -2.0057 2.9715 C 0 0 0 0 0 0 -3.0635 -1.2561 1.6724 C 0 0 0 0 0 0 -2.6680 0.0475 1.5685 C 0 0 0 0 0 0 -2.4477 0.6673 0.1685 C 0 0 2 0 0 0 -3.4073 1.0861 -0.1076 H 0 0 0 0 0 0 -2.3133 -0.3894 -0.8320 N 0 0 0 0 0 0 -2.7371 -1.6499 -0.6980 C 0 0 0 0 0 0 -2.6273 -2.3949 -1.7888 N 0 0 0 0 0 0 -2.1092 -1.4294 -2.6018 C 0 0 0 0 0 0 -1.9125 -0.2110 -2.1180 N 0 0 0 0 0 0 -1.7298 -1.7851 -4.2840 S 0 0 0 0 0 0 -2.4253 -3.4312 -4.5888 C 0 0 0 0 0 0 -2.2747 -3.7953 -6.0587 C 0 0 0 0 0 0 -3.0874 -3.1337 -7.0054 C 0 0 0 0 0 0 -2.9819 -3.4357 -8.3764 C 0 0 0 0 0 0 -2.0595 -4.4048 -8.8123 C 0 0 0 0 0 0 -1.2438 -5.0671 -7.8751 C 0 0 0 0 0 0 -1.3444 -4.7679 -6.5016 C 0 0 0 0 0 0 -0.3150 -5.6135 -5.4001 Cl 0 0 0 0 0 0 -3.2209 -2.0500 0.5382 N 0 0 0 0 0 0 -1.3430 1.7351 0.0675 C 0 0 0 0 0 0 0.0001 1.2863 0.0652 C 0 0 0 0 0 0 1.0694 2.1871 -0.0809 C 0 0 0 0 0 0 0.8090 3.5588 -0.2279 C 0 0 0 0 0 0 -0.5187 4.0229 -0.2058 C 0 0 0 0 0 0 -1.6091 3.1379 -0.0390 C 0 0 0 0 0 0 -2.9915 3.7452 0.0524 C 0 0 0 0 0 0 -3.8833 3.1507 0.7022 O 0 0 0 0 0 0 -2.3195 0.7868 2.7882 C 0 0 0 0 0 0 -1.5293 0.3541 3.6334 O 0 0 0 0 0 0 -2.9524 1.9683 2.9123 N 0 0 0 0 0 0 -2.9303 2.8698 4.0138 C 0 0 0 0 0 0 -3.2306 4.2253 3.7600 C 0 0 0 0 0 0 -3.2483 5.1664 4.8070 C 0 0 0 0 0 0 -2.9764 4.7594 6.1265 C 0 0 0 0 0 0 -2.6933 3.4071 6.3958 C 0 0 0 0 0 0 -2.6756 2.4655 5.3478 C 0 0 0 0 0 0 -3.7548 -2.9963 2.7973 H 0 0 0 0 0 0 -2.4124 -2.1307 3.5407 H 0 0 0 0 0 0 -4.0417 -1.4505 3.5896 H 0 0 0 0 0 0 -1.9508 -4.1529 -3.9256 H 0 0 0 0 0 0 -3.4838 -3.4195 -4.3275 H 0 0 0 0 0 0 -3.7895 -2.3804 -6.6765 H 0 0 0 0 0 0 -3.6051 -2.9184 -9.0919 H 0 0 0 0 0 0 -1.9735 -4.6364 -9.8637 H 0 0 0 0 0 0 -0.5322 -5.8077 -8.2086 H 0 0 0 0 0 0 -3.5027 -3.0128 0.6268 H 0 0 0 0 0 0 0.2117 0.2320 0.1608 H 0 0 0 0 0 0 2.0857 1.8239 -0.0890 H 0 0 0 0 0 0 1.6209 4.2598 -0.3472 H 0 0 0 0 0 0 -0.7171 5.0816 -0.2982 H 0 0 0 0 0 0 -3.4137 2.3363 2.0621 H 0 0 0 0 0 0 -3.4471 4.5561 2.7528 H 0 0 0 0 0 0 -3.4727 6.1995 4.5869 H 0 0 0 0 0 0 -2.9896 5.4824 6.9283 H 0 0 0 0 0 0 -2.4906 3.0867 7.4064 H 0 0 0 0 0 0 -2.4693 1.4333 5.5857 H 0 0 0 0 0 0 -3.1919 4.8712 -0.4490 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 20 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 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 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 9 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 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 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 27 28 2 0 0 0 27 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC04001159 > 4_R_6_3_21_5 > 16.4699 > 5.82829e-05 > 1 > 4_R_6_3_21_5 $$$$ ZINC04001160 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -2.1602 8.0418 -1.9047 C 0 0 0 0 0 0 -1.3984 7.2669 -0.8359 C 0 0 0 0 0 0 -0.5643 6.2078 -1.0572 C 0 0 0 0 0 0 0.1482 5.5363 0.1403 C 0 0 1 0 0 0 1.0856 6.0686 0.2440 H 0 0 0 0 0 0 -0.5146 5.9054 1.3893 N 0 0 0 0 0 0 -1.3062 6.9673 1.5688 C 0 0 0 0 0 0 -1.6866 7.1749 2.8214 N 0 0 0 0 0 0 -1.0130 6.1273 3.3787 C 0 0 0 0 0 0 -0.2802 5.3410 2.6029 N 0 0 0 0 0 0 -1.0905 5.8347 5.1133 S 0 0 0 0 0 0 -1.9261 7.2886 5.8021 C 0 0 0 0 0 0 -1.9345 7.2119 7.3220 C 0 0 0 0 0 0 -0.7218 7.4182 8.0157 C 0 0 0 0 0 0 -0.6805 7.3549 9.4215 C 0 0 0 0 0 0 -1.8556 7.0835 10.1464 C 0 0 0 0 0 0 -3.0681 6.8740 9.4621 C 0 0 0 0 0 0 -3.1151 6.9352 8.0550 C 0 0 0 0 0 0 -4.6330 6.6679 7.2722 Cl 0 0 0 0 0 0 -1.6569 7.7178 0.4570 N 0 0 0 0 0 0 0.3978 4.0219 0.0166 C 0 0 0 0 0 0 -0.7093 3.1603 0.2098 C 0 0 0 0 0 0 -0.5609 1.7630 0.1716 C 0 0 0 0 0 0 0.7055 1.2035 -0.0618 C 0 0 0 0 0 0 1.8111 2.0460 -0.2773 C 0 0 0 0 0 0 1.6818 3.4543 -0.2642 C 0 0 0 0 0 0 2.9142 4.2699 -0.5871 C 0 0 0 0 0 0 2.7836 5.4038 -1.1051 O 0 0 0 0 0 0 -0.4772 5.6382 -2.4077 C 0 0 0 0 0 0 -1.4713 5.3132 -3.0650 O 0 0 0 0 0 0 0.7805 5.5203 -2.8723 N 0 0 0 0 0 0 1.2080 5.1183 -4.1694 C 0 0 0 0 0 0 2.5103 4.5896 -4.2977 C 0 0 0 0 0 0 3.0049 4.1929 -5.5548 C 0 0 0 0 0 0 2.2043 4.3315 -6.7040 C 0 0 0 0 0 0 0.9103 4.8742 -6.5922 C 0 0 0 0 0 0 0.4157 5.2710 -5.3341 C 0 0 0 0 0 0 -2.9169 7.4085 -2.3700 H 0 0 0 0 0 0 -2.6644 8.9190 -1.4991 H 0 0 0 0 0 0 -1.4780 8.3834 -2.6845 H 0 0 0 0 0 0 -1.3880 8.1840 5.4899 H 0 0 0 0 0 0 -2.9265 7.3653 5.3789 H 0 0 0 0 0 0 0.1857 7.6159 7.4626 H 0 0 0 0 0 0 0.2548 7.5086 9.9407 H 0 0 0 0 0 0 -1.8266 7.0306 11.2248 H 0 0 0 0 0 0 -3.9698 6.6611 10.0168 H 0 0 0 0 0 0 -2.2818 8.4928 0.6097 H 0 0 0 0 0 0 -1.6848 3.5790 0.4065 H 0 0 0 0 0 0 -1.4157 1.1234 0.3301 H 0 0 0 0 0 0 0.8337 0.1322 -0.0872 H 0 0 0 0 0 0 2.7819 1.6143 -0.4775 H 0 0 0 0 0 0 1.5403 5.6088 -2.1752 H 0 0 0 0 0 0 3.1423 4.4801 -3.4263 H 0 0 0 0 0 0 4.0015 3.7834 -5.6268 H 0 0 0 0 0 0 2.5847 4.0261 -7.6673 H 0 0 0 0 0 0 0.2935 4.9897 -7.4704 H 0 0 0 0 0 0 -0.5745 5.6967 -5.2806 H 0 0 0 0 0 0 4.0404 3.7599 -0.4112 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 20 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 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 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 9 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 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 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 27 28 2 0 0 0 27 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC04001160 > 4_S_6_3_21_5 > 16.4699 > 6.35471e-05 > 1 > 4_S_6_3_21_5 $$$$ ZINC04001163 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.7978 -0.1603 -5.5751 C 0 0 0 0 0 0 3.3423 0.2835 -5.4888 C 0 0 0 0 0 0 2.3971 0.1262 -6.4629 C 0 0 0 0 0 0 0.9609 0.6516 -6.2214 C 0 0 2 0 0 0 0.9702 1.6744 -6.5753 H 0 0 0 0 0 0 0.7416 0.8655 -4.7923 N 0 0 0 0 0 0 1.6975 1.0329 -3.8732 C 0 0 0 0 0 0 1.2579 1.3283 -2.6580 N 0 0 0 0 0 0 -0.0718 1.3608 -2.9622 C 0 0 0 0 0 0 -0.4593 1.1105 -4.2050 N 0 0 0 0 0 0 -1.2674 1.6968 -1.7136 S 0 0 0 0 0 0 -0.3198 1.8522 -0.1752 C 0 0 0 0 0 0 -1.2651 2.0246 1.0056 C 0 0 0 0 0 0 -2.0722 0.9313 1.3904 C 0 0 0 0 0 0 -2.9626 1.0436 2.4752 C 0 0 0 0 0 0 -3.0525 2.2544 3.1863 C 0 0 0 0 0 0 -2.2520 3.3493 2.8089 C 0 0 0 0 0 0 -1.3596 3.2429 1.7235 C 0 0 0 0 0 0 -0.4022 4.6219 1.3121 Cl 0 0 0 0 0 0 3.0169 0.8573 -4.2615 N 0 0 0 0 0 0 -0.1730 -0.1456 -6.8955 C 0 0 0 0 0 0 -0.5473 -1.3738 -6.2976 C 0 0 0 0 0 0 -1.6001 -2.1476 -6.8158 C 0 0 0 0 0 0 -2.2984 -1.7020 -7.9490 C 0 0 0 0 0 0 -1.9252 -0.4956 -8.5682 C 0 0 0 0 0 0 -0.8571 0.2911 -8.0767 C 0 0 0 0 0 0 -0.4875 1.5307 -8.8646 C 0 0 0 0 0 0 0.6751 1.9901 -8.7887 O 0 0 0 0 0 0 2.7169 -0.6765 -7.6507 C 0 0 0 0 0 0 3.2493 -1.7904 -7.5928 O 0 0 0 0 0 0 2.4109 -0.0807 -8.8148 N 0 0 0 0 0 0 2.5975 -0.5967 -10.1242 C 0 0 0 0 0 0 2.4117 -1.9653 -10.4330 C 0 0 0 0 0 0 2.5514 -2.4226 -11.7575 C 0 0 0 0 0 0 2.8672 -1.5150 -12.7859 C 0 0 0 0 0 0 3.0395 -0.1501 -12.4872 C 0 0 0 0 0 0 2.9001 0.3130 -11.1613 C 0 0 0 0 0 0 3.0857 1.6387 -10.8677 O 0 0 0 0 0 0 2.1155 2.4946 -11.4543 C 0 0 0 0 0 0 5.3893 0.1956 -4.7315 H 0 0 0 0 0 0 4.8660 -1.2488 -5.5947 H 0 0 0 0 0 0 5.2577 0.2242 -6.4867 H 0 0 0 0 0 0 0.2708 0.9471 -0.0314 H 0 0 0 0 0 0 0.3891 2.6728 -0.2735 H 0 0 0 0 0 0 -2.0144 0.0027 0.8404 H 0 0 0 0 0 0 -3.5797 0.2021 2.7558 H 0 0 0 0 0 0 -3.7372 2.3456 4.0167 H 0 0 0 0 0 0 -2.3224 4.2803 3.3515 H 0 0 0 0 0 0 3.7199 0.9622 -3.5481 H 0 0 0 0 0 0 -0.0267 -1.7199 -5.4175 H 0 0 0 0 0 0 -1.8753 -3.0759 -6.3392 H 0 0 0 0 0 0 -3.1126 -2.2835 -8.3536 H 0 0 0 0 0 0 -2.4510 -0.1651 -9.4530 H 0 0 0 0 0 0 1.9427 0.8386 -8.7825 H 0 0 0 0 0 0 2.1431 -2.6683 -9.6586 H 0 0 0 0 0 0 2.4047 -3.4686 -11.9808 H 0 0 0 0 0 0 2.9705 -1.8623 -13.8028 H 0 0 0 0 0 0 3.2813 0.5473 -13.2742 H 0 0 0 0 0 0 2.0736 3.4310 -10.8982 H 0 0 0 0 0 0 2.3721 2.7250 -12.4879 H 0 0 0 0 0 0 1.1152 2.0576 -11.4344 H 0 0 0 0 0 0 -1.3317 2.0313 -9.6381 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 20 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 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 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 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 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 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 27 28 2 0 0 0 27 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC04001163 > 4_R_6_3_21_5 > 15.988 > 6.81445e-05 > 1 > 4_R_6_3_21_5 $$$$ ZINC04001164 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 6.0958 1.6543 -1.8144 C 0 0 0 0 0 0 4.7565 1.7530 -1.0919 C 0 0 0 0 0 0 4.3038 2.8232 -0.3686 C 0 0 0 0 0 0 2.8918 2.7700 0.2637 C 0 0 1 0 0 0 2.2479 3.2492 -0.4630 H 0 0 0 0 0 0 2.3772 1.4019 0.2523 N 0 0 0 0 0 0 2.8457 0.3876 -0.4787 C 0 0 0 0 0 0 2.1518 -0.7377 -0.3859 N 0 0 0 0 0 0 1.1865 -0.2712 0.4580 C 0 0 0 0 0 0 1.2417 0.9863 0.8728 N 0 0 0 0 0 0 -0.1023 -1.3331 1.0174 S 0 0 0 0 0 0 0.3045 -2.9696 0.3497 C 0 0 0 0 0 0 -0.6789 -4.0083 0.8718 C 0 0 0 0 0 0 -0.6690 -4.3154 2.2505 C 0 0 0 0 0 0 -1.5599 -5.2683 2.7800 C 0 0 0 0 0 0 -2.4701 -5.9249 1.9315 C 0 0 0 0 0 0 -2.4865 -5.6252 0.5560 C 0 0 0 0 0 0 -1.5977 -4.6716 0.0206 C 0 0 0 0 0 0 -1.6649 -4.3529 -1.6770 Cl 0 0 0 0 0 0 3.9931 0.5958 -1.2246 N 0 0 0 0 0 0 2.7530 3.4112 1.6550 C 0 0 0 0 0 0 3.3774 2.7534 2.7422 C 0 0 0 0 0 0 3.2300 3.2244 4.0588 C 0 0 0 0 0 0 2.4466 4.3632 4.3077 C 0 0 0 0 0 0 1.8361 5.0379 3.2348 C 0 0 0 0 0 0 1.9940 4.5972 1.9011 C 0 0 0 0 0 0 1.3794 5.4392 0.8081 C 0 0 0 0 0 0 1.9511 5.4989 -0.3056 O 0 0 0 0 0 0 5.2006 3.9704 -0.1461 C 0 0 0 0 0 0 6.4054 3.8528 0.1056 O 0 0 0 0 0 0 4.6273 5.1815 -0.2519 N 0 0 0 0 0 0 5.3404 6.4068 -0.3172 C 0 0 0 0 0 0 6.3629 6.5833 -1.2785 C 0 0 0 0 0 0 7.0347 7.8149 -1.3898 C 0 0 0 0 0 0 6.6853 8.8819 -0.5423 C 0 0 0 0 0 0 5.6664 8.7134 0.4146 C 0 0 0 0 0 0 4.9835 7.4805 0.5303 C 0 0 0 0 0 0 4.0227 7.2919 1.4910 O 0 0 0 0 0 0 2.9908 8.2678 1.5169 C 0 0 0 0 0 0 6.9149 1.6067 -1.0956 H 0 0 0 0 0 0 6.1603 0.7704 -2.4492 H 0 0 0 0 0 0 6.2519 2.5272 -2.4498 H 0 0 0 0 0 0 0.3256 -2.9141 -0.7375 H 0 0 0 0 0 0 1.3117 -3.2398 0.6672 H 0 0 0 0 0 0 0.0211 -3.8059 2.9082 H 0 0 0 0 0 0 -1.5472 -5.4890 3.8378 H 0 0 0 0 0 0 -3.1578 -6.6537 2.3347 H 0 0 0 0 0 0 -3.1866 -6.1261 -0.0959 H 0 0 0 0 0 0 4.3395 -0.1860 -1.7566 H 0 0 0 0 0 0 3.9623 1.8638 2.5637 H 0 0 0 0 0 0 3.7078 2.7061 4.8759 H 0 0 0 0 0 0 2.3196 4.7303 5.3144 H 0 0 0 0 0 0 1.2510 5.9272 3.4213 H 0 0 0 0 0 0 3.5957 5.2641 -0.2536 H 0 0 0 0 0 0 6.6297 5.7691 -1.9356 H 0 0 0 0 0 0 7.8151 7.9371 -2.1257 H 0 0 0 0 0 0 7.2006 9.8274 -0.6202 H 0 0 0 0 0 0 5.4225 9.5316 1.0734 H 0 0 0 0 0 0 3.3458 9.2341 1.8726 H 0 0 0 0 0 0 2.5432 8.3917 0.5293 H 0 0 0 0 0 0 2.2027 7.9434 2.1956 H 0 0 0 0 0 0 0.3707 6.1293 1.0702 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 20 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 4 6 1 0 0 0 4 21 1 0 0 0 6 10 1 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 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 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 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 27 28 2 0 0 0 27 62 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC04001164 > 4_S_6_3_21_5 > 18.3341 > 5.65786e-05 > 1 > 4_S_6_3_21_5 $$$$ ZINC04001247 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.9460 -1.9514 -3.9000 C 0 0 0 0 0 0 -0.9842 -2.3581 -2.8030 C 0 0 0 0 0 0 -1.1097 -1.8096 -1.5129 C 0 0 0 0 0 0 -0.2163 -2.1903 -0.4941 C 0 0 0 0 0 0 0.8308 -3.1136 -0.7446 C 0 0 0 0 0 0 0.9251 -3.6755 -2.0413 C 0 0 0 0 0 0 0.0334 -3.2959 -3.0630 C 0 0 0 0 0 0 1.7637 -3.5923 0.3876 C 0 0 0 0 0 0 3.1194 -4.1130 -0.1308 C 0 0 0 0 0 0 3.9615 -3.2671 -0.8932 C 0 0 0 0 0 0 5.2066 -3.7220 -1.3667 C 0 0 0 0 0 0 5.6317 -5.0350 -1.0865 C 0 0 0 0 0 0 4.8014 -5.8900 -0.3360 C 0 0 0 0 0 0 3.5560 -5.4335 0.1375 C 0 0 0 0 0 0 6.9692 -5.5278 -1.5983 C 0 0 0 0 0 0 2.1010 -2.4604 1.4060 C 0 0 0 0 0 0 2.2566 -1.2888 1.0581 O 0 0 0 0 0 0 2.2020 -2.8445 2.6895 N 0 0 0 0 0 0 2.4085 -1.9397 3.7685 N 0 0 0 0 0 0 3.7247 -1.9089 4.3241 C 0 0 0 0 0 0 4.8549 -1.9473 3.4726 C 0 0 0 0 0 0 6.1568 -1.9591 4.0094 C 0 0 0 0 0 0 6.3453 -1.9392 5.4038 C 0 0 0 0 0 0 5.2297 -1.9083 6.2612 C 0 0 0 0 0 0 3.9272 -1.8977 5.7254 C 0 0 0 0 0 0 1.3717 -1.1687 4.2078 C 0 0 0 0 0 0 1.5092 -0.2615 5.0266 O 0 0 0 0 0 0 -0.0048 -1.3934 3.6296 C 0 0 0 0 0 0 -0.6877 -0.3151 3.0291 C 0 0 0 0 0 0 -1.9673 -0.5013 2.4693 C 0 0 0 0 0 0 -2.5951 -1.7676 2.5121 C 0 0 0 0 0 0 -1.9225 -2.8381 3.1472 C 0 0 0 0 0 0 -0.6433 -2.6523 3.7096 C 0 0 0 0 0 0 -3.9257 -1.9695 1.9025 N 0 3 0 0 0 0 -4.4382 -3.0807 1.9909 O 0 0 0 0 0 0 -4.4490 -1.0215 1.3260 O 0 5 0 0 0 0 1.0488 -4.6020 1.0876 O 0 0 0 0 0 0 -2.2784 -0.9219 -3.7638 H 0 0 0 0 0 0 -1.4735 -2.0243 -4.8799 H 0 0 0 0 0 0 -2.8225 -2.5997 -3.8914 H 0 0 0 0 0 0 -1.8920 -1.0949 -1.2988 H 0 0 0 0 0 0 -0.3437 -1.7514 0.4836 H 0 0 0 0 0 0 1.6812 -4.4146 -2.2651 H 0 0 0 0 0 0 0.1317 -3.7352 -4.0455 H 0 0 0 0 0 0 3.6480 -2.2566 -1.1190 H 0 0 0 0 0 0 5.8308 -3.0575 -1.9471 H 0 0 0 0 0 0 5.1141 -6.9019 -0.1214 H 0 0 0 0 0 0 2.9398 -6.1136 0.7072 H 0 0 0 0 0 0 6.8513 -5.9789 -2.5837 H 0 0 0 0 0 0 7.6821 -4.7067 -1.6791 H 0 0 0 0 0 0 7.3924 -6.2748 -0.9262 H 0 0 0 0 0 0 2.0769 -3.8032 2.9784 H 0 0 0 0 0 0 4.7365 -1.9530 2.3987 H 0 0 0 0 0 0 7.0111 -1.9797 3.3483 H 0 0 0 0 0 0 7.3446 -1.9447 5.8153 H 0 0 0 0 0 0 5.3718 -1.8907 7.3321 H 0 0 0 0 0 0 3.0849 -1.8756 6.4020 H 0 0 0 0 0 0 -0.2164 0.6579 2.9843 H 0 0 0 0 0 0 -2.4655 0.3350 1.9994 H 0 0 0 0 0 0 -2.3938 -3.8092 3.2079 H 0 0 0 0 0 0 -0.1522 -3.4799 4.2016 H 0 0 0 0 0 0 0.1428 -4.3313 1.0592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 16 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 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 52 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 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 57 1 0 0 0 26 27 2 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 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 37 62 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC04001247 > 56.4873 > 9.46304e-05 > 1 $$$$ ZINC04004644 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 0.5533 16.7883 -0.8963 C 0 0 0 0 0 0 1.6554 15.7639 -1.1762 C 0 0 0 0 0 0 1.5041 14.6710 -0.2876 O 0 0 0 0 0 0 2.2796 13.5859 -0.4431 C 0 0 0 0 0 0 3.1583 13.4599 -1.2981 O 0 0 0 0 0 0 1.9558 12.4728 0.5695 C 0 0 1 0 0 0 0.8745 11.5017 0.0424 C 0 0 0 0 0 0 0.8235 10.3037 0.4933 N 0 0 0 0 0 0 1.7210 9.8144 1.4485 C 0 0 0 0 0 0 2.8796 10.4414 1.7392 C 0 0 0 0 0 0 3.2425 11.7295 1.0188 C 0 0 2 0 0 0 3.7926 11.4067 0.1335 H 0 0 0 0 0 0 4.1455 12.5941 1.8422 C 0 0 0 0 0 0 5.3918 13.1176 1.6398 C 0 0 0 0 0 0 5.7058 13.8644 2.8088 C 0 0 0 0 0 0 4.6251 13.7447 3.6353 C 0 0 0 0 0 0 3.6613 12.9786 3.0564 O 0 0 0 0 0 0 3.7776 9.9297 2.7288 C 0 0 0 0 0 0 4.5063 9.4837 3.5119 N 0 0 0 0 0 0 1.2244 8.3013 2.2304 S 0 0 0 0 0 0 -0.3967 7.8877 1.4950 C 0 0 0 0 0 0 -1.0399 6.6021 2.0209 C 0 0 0 0 0 0 -2.2122 6.3706 1.7344 O 0 0 0 0 0 0 -0.2664 5.7997 2.7749 N 0 0 0 0 0 0 -0.5670 4.5592 3.4005 C 0 0 0 0 0 0 -1.6937 3.7639 3.0798 C 0 0 0 0 0 0 -1.9085 2.5388 3.7399 C 0 0 0 0 0 0 -1.0016 2.0918 4.7185 C 0 0 0 0 0 0 0.1290 2.8697 5.0369 C 0 0 0 0 0 0 0.3421 4.0974 4.3771 C 0 0 0 0 0 0 1.1085 2.3926 6.0896 C 0 0 0 0 0 0 -0.1142 11.8865 -0.9932 C 0 0 0 0 0 0 -1.0274 12.9362 -0.7523 C 0 0 0 0 0 0 -1.9628 13.2982 -1.7415 C 0 0 0 0 0 0 -1.9941 12.6069 -2.9683 C 0 0 0 0 0 0 -1.0931 11.5505 -3.2060 C 0 0 0 0 0 0 -0.1557 11.1877 -2.2188 C 0 0 0 0 0 0 0.6419 17.6445 -1.5650 H 0 0 0 0 0 0 -0.4340 16.3497 -1.0433 H 0 0 0 0 0 0 0.6106 17.1562 0.1283 H 0 0 0 0 0 0 2.6397 16.2149 -1.0423 H 0 0 0 0 0 0 1.5889 15.4181 -2.2092 H 0 0 0 0 0 0 1.5271 12.9557 1.4477 H 0 0 0 0 0 0 6.0027 12.9792 0.7589 H 0 0 0 0 0 0 6.6095 14.4177 3.0201 H 0 0 0 0 0 0 4.3881 14.1202 4.6208 H 0 0 0 0 0 0 -0.2856 7.7943 0.4146 H 0 0 0 0 0 0 -1.0867 8.7128 1.6740 H 0 0 0 0 0 0 0.6541 6.1706 2.9565 H 0 0 0 0 0 0 -2.4060 4.0669 2.3276 H 0 0 0 0 0 0 -2.7730 1.9408 3.4912 H 0 0 0 0 0 0 -1.1779 1.1507 5.2197 H 0 0 0 0 0 0 1.2102 4.6885 4.6312 H 0 0 0 0 0 0 2.1232 2.7123 5.8506 H 0 0 0 0 0 0 0.8402 2.7998 7.0647 H 0 0 0 0 0 0 1.1077 1.3045 6.1599 H 0 0 0 0 0 0 -1.0120 13.4680 0.1884 H 0 0 0 0 0 0 -2.6596 14.1033 -1.5576 H 0 0 0 0 0 0 -2.7142 12.8823 -3.7257 H 0 0 0 0 0 0 -1.1225 11.0156 -4.1445 H 0 0 0 0 0 0 0.5314 10.3735 -2.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 6 43 1 0 0 0 7 32 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 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 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 18 19 3 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 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC04004644 > 11_R_13_10_6_12 > 13.5747 > 6.77855e-05 > 1 > 6_R_4_7_11_43 > 11_R_13_10_6_12 $$$$ ZINC04004644 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.0904 15.6936 -2.3363 C 0 0 0 0 0 0 2.6150 15.3329 -2.1457 C 0 0 0 0 0 0 2.5301 14.1559 -1.3617 O 0 0 0 0 0 0 1.3227 13.6565 -1.0334 C 0 0 0 0 0 0 0.2693 14.1546 -1.4312 O 0 0 0 0 0 0 1.4246 12.4165 -0.2018 C 0 0 0 0 0 0 0.3863 11.9313 0.5398 C 0 0 0 0 0 0 0.4949 10.7214 1.2431 N 0 0 0 0 0 0 1.4231 9.8842 1.0114 C 0 0 0 0 0 0 2.4938 10.1118 -0.0398 C 0 0 2 0 0 0 2.7202 11.6090 -0.3360 C 0 0 2 0 0 0 3.0511 11.6716 -1.3742 H 0 0 0 0 0 0 3.8191 12.1613 0.5191 C 0 0 0 0 0 0 5.0507 12.6895 0.2470 C 0 0 0 0 0 0 5.6245 13.0349 1.5018 C 0 0 0 0 0 0 4.7010 12.6898 2.4469 C 0 0 0 0 0 0 3.5959 12.1537 1.8629 O 0 0 0 0 0 0 2.1327 9.3684 -1.2554 C 0 0 0 0 0 0 1.8535 8.7839 -2.2148 N 0 0 0 0 0 0 1.5235 8.3491 1.9417 S 0 0 0 0 0 0 0.1518 8.5112 3.1283 C 0 0 0 0 0 0 -0.0364 7.2758 4.0032 C 0 0 0 0 0 0 -0.1421 7.4131 5.2194 O 0 0 0 0 0 0 -0.0733 6.0962 3.3569 N 0 0 0 0 0 0 -0.2368 4.7816 3.8726 C 0 0 0 0 0 0 -0.7476 4.4978 5.1623 C 0 0 0 0 0 0 -0.8958 3.1643 5.5893 C 0 0 0 0 0 0 -0.5429 2.1029 4.7356 C 0 0 0 0 0 0 -0.0411 2.3738 3.4473 C 0 0 0 0 0 0 0.1050 3.7095 3.0197 C 0 0 0 0 0 0 0.3335 1.2338 2.5225 C 0 0 0 0 0 0 -0.8794 12.6435 0.7970 C 0 0 0 0 0 0 -0.8809 13.8735 1.4893 C 0 0 0 0 0 0 -2.0982 14.5322 1.7519 C 0 0 0 0 0 0 -3.3149 13.9584 1.3330 C 0 0 0 0 0 0 -3.3157 12.7231 0.6556 C 0 0 0 0 0 0 -2.0993 12.0632 0.3919 C 0 0 0 0 0 0 4.1936 16.6007 -2.9317 H 0 0 0 0 0 0 4.5776 15.8654 -1.3761 H 0 0 0 0 0 0 4.6263 14.8940 -2.8478 H 0 0 0 0 0 0 2.1359 15.1713 -3.1125 H 0 0 0 0 0 0 2.0880 16.1490 -1.6488 H 0 0 0 0 0 0 3.4269 9.6620 0.2997 H 0 0 0 0 0 0 5.4824 12.8189 -0.7352 H 0 0 0 0 0 0 6.5900 13.4821 1.6906 H 0 0 0 0 0 0 4.6681 12.7540 3.5256 H 0 0 0 0 0 0 -0.7784 8.7001 2.5918 H 0 0 0 0 0 0 0.3334 9.3794 3.7633 H 0 0 0 0 0 0 0.0979 6.1547 2.3658 H 0 0 0 0 0 0 -1.0408 5.2842 5.8413 H 0 0 0 0 0 0 -1.2849 2.9578 6.5756 H 0 0 0 0 0 0 -0.6625 1.0835 5.0739 H 0 0 0 0 0 0 0.4878 3.9057 2.0287 H 0 0 0 0 0 0 -0.5121 0.9725 1.8858 H 0 0 0 0 0 0 1.1731 1.5101 1.8840 H 0 0 0 0 0 0 0.6218 0.3486 3.0903 H 0 0 0 0 0 0 0.0501 14.3116 1.8175 H 0 0 0 0 0 0 -2.0981 15.4769 2.2755 H 0 0 0 0 0 0 -4.2479 14.4645 1.5341 H 0 0 0 0 0 0 -4.2489 12.2810 0.3384 H 0 0 0 0 0 0 -2.0995 11.1139 -0.1233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 32 1 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 1 0 0 0 10 18 1 0 0 0 10 43 1 0 0 0 11 12 1 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 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 18 19 3 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 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 M END > ZINC04004644 > 11_S_13_6_10_12 > 6.88855 > 9.18611e-05 > 1 > 10_R_9_18_11_43 > 11_S_13_6_10_12 $$$$ ZINC04004901 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2021 2.1268 -0.4775 C 0 0 0 0 0 0 2.3674 3.3502 -0.1521 C 0 0 0 0 0 0 2.6598 4.5814 -0.7735 C 0 0 0 0 0 0 1.8900 5.7218 -0.4800 C 0 0 0 0 0 0 0.8313 5.6372 0.4428 C 0 0 0 0 0 0 0.5318 4.4112 1.0720 C 0 0 0 0 0 0 1.2925 3.2572 0.7604 C 0 0 0 0 0 0 1.0163 2.0453 1.3422 O 0 0 0 0 0 0 -0.1921 1.4315 0.8941 C 0 0 0 0 0 0 0.0235 -0.0096 0.4111 C 0 0 0 0 0 0 1.2232 -0.5112 0.3781 N 0 0 0 0 0 0 1.3854 -1.8234 -0.0732 C 0 0 0 0 0 0 2.6774 -2.3868 -0.0936 C 0 0 0 0 0 0 2.8701 -3.7066 -0.5460 C 0 0 0 0 0 0 1.7706 -4.4707 -0.9820 C 0 0 0 0 0 0 0.4772 -3.9135 -0.9646 C 0 0 0 0 0 0 0.2828 -2.5906 -0.5098 C 0 0 0 0 0 0 -1.0835 -1.9646 -0.4805 C 0 0 0 0 0 0 -2.0529 -2.6041 -0.9013 O 0 0 0 0 0 0 -1.1646 -0.7015 0.0396 N 0 0 0 0 0 0 -2.3559 0.0062 0.0725 N 0 0 0 0 0 0 -3.3959 -0.4522 0.6873 C 0 0 0 0 0 0 -4.6497 0.3099 0.7807 C 0 0 0 0 0 0 -4.7853 1.5936 0.2041 C 0 0 0 0 0 0 -5.9899 2.3127 0.3330 C 0 0 0 0 0 0 -7.0823 1.7590 1.0437 C 0 0 0 0 0 0 -6.9458 0.4757 1.6055 C 0 0 0 0 0 0 -5.7428 -0.2453 1.4782 C 0 0 0 0 0 0 -8.2892 2.3914 1.2302 O 0 0 0 0 0 0 -8.4310 3.7315 0.7563 C 0 0 0 0 0 0 -9.7891 4.3408 1.1254 C 0 0 0 0 0 0 -10.5551 3.6961 1.8764 O 0 0 0 0 0 0 -0.5970 4.3561 2.0850 C 0 0 0 0 0 0 2.6631 1.4785 -1.1683 H 0 0 0 0 0 0 4.1520 2.4029 -0.9345 H 0 0 0 0 0 0 3.4174 1.5573 0.4272 H 0 0 0 0 0 0 3.4741 4.6560 -1.4792 H 0 0 0 0 0 0 2.1145 6.6639 -0.9585 H 0 0 0 0 0 0 0.2512 6.5203 0.6688 H 0 0 0 0 0 0 -0.6541 2.0073 0.0886 H 0 0 0 0 0 0 -0.8870 1.4314 1.7346 H 0 0 0 0 0 0 3.5248 -1.8048 0.2396 H 0 0 0 0 0 0 3.8630 -4.1317 -0.5586 H 0 0 0 0 0 0 1.9176 -5.4829 -1.3302 H 0 0 0 0 0 0 -0.3667 -4.4999 -1.3010 H 0 0 0 0 0 0 -3.3592 -1.4303 1.1702 H 0 0 0 0 0 0 -3.9677 2.0423 -0.3405 H 0 0 0 0 0 0 -6.0556 3.2901 -0.1203 H 0 0 0 0 0 0 -7.7808 0.0514 2.1444 H 0 0 0 0 0 0 -5.6698 -1.2253 1.9261 H 0 0 0 0 0 0 -7.6585 4.3700 1.1859 H 0 0 0 0 0 0 -8.3335 3.7575 -0.3295 H 0 0 0 0 0 0 -0.3447 3.6884 2.9091 H 0 0 0 0 0 0 -0.7953 5.3416 2.5067 H 0 0 0 0 0 0 -1.5126 3.9975 1.6145 H 0 0 0 0 0 0 -10.0335 5.4710 0.6471 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 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 40 1 0 0 0 9 41 1 0 0 0 10 20 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 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 2 0 0 0 18 20 1 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 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 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC04004901 > 50.3159 > 9.80145e-05 > 1 $$$$ ZINC04015551 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 0.2604 -8.9647 14.3142 C 0 0 0 0 0 0 0.8373 -7.5487 14.2398 C 0 0 0 0 0 0 0.9182 -7.1509 12.8828 O 0 0 0 0 0 0 1.4041 -5.9379 12.5858 C 0 0 0 0 0 0 1.7569 -5.0941 13.4119 O 0 0 0 0 0 0 1.4091 -5.7206 11.0633 C 0 0 1 0 0 0 1.7113 -6.6422 10.5637 H 0 0 0 0 0 0 -0.0135 -5.3133 10.6273 C 0 0 0 0 0 0 -0.1733 -5.1120 9.1300 C 0 0 0 0 0 0 -0.1300 -6.2218 8.2612 C 0 0 0 0 0 0 -0.2699 -6.0395 6.8721 C 0 0 0 0 0 0 -0.4668 -4.7454 6.3385 C 0 0 0 0 0 0 -0.4976 -3.6374 7.2094 C 0 0 0 0 0 0 -0.3569 -3.8181 8.5990 C 0 0 0 0 0 0 -0.5774 -4.5302 4.9860 O 0 0 0 0 0 0 -1.5819 -5.0874 4.2794 C 0 0 0 0 0 0 -2.4856 -5.8002 4.7258 O 0 0 0 0 0 0 -1.5008 -4.7366 2.7955 C 0 0 0 0 0 0 -2.6019 -5.3585 2.0779 N 0 0 0 0 0 0 -2.8002 -5.1958 0.7304 C 0 0 0 0 0 0 -2.1003 -4.5296 -0.0288 O 0 0 0 0 0 0 -3.8846 -5.8814 0.3769 O 0 0 0 0 0 0 -4.2953 -5.8648 -0.9806 C 0 0 0 0 0 0 -5.5398 -6.7009 -1.2129 C 0 0 0 0 0 0 -5.6312 -7.5280 -2.3518 C 0 0 0 0 0 0 -6.7923 -8.2926 -2.5808 C 0 0 0 0 0 0 -7.8684 -8.2287 -1.6744 C 0 0 0 0 0 0 -7.7843 -7.3983 -0.5400 C 0 0 0 0 0 0 -6.6235 -6.6337 -0.3113 C 0 0 0 0 0 0 2.3409 -4.6537 10.7138 N 0 0 0 0 0 0 3.7041 -4.8190 10.6465 C 0 0 0 0 0 0 4.3169 -5.8724 10.8073 O 0 0 0 0 0 0 4.2570 -3.6398 10.3733 O 0 0 0 0 0 0 5.6671 -3.5538 10.2559 C 0 0 0 0 0 0 6.1241 -2.1343 9.9821 C 0 0 0 0 0 0 7.0082 -1.8667 8.9161 C 0 0 0 0 0 0 7.4427 -0.5490 8.6712 C 0 0 0 0 0 0 6.9980 0.5042 9.4939 C 0 0 0 0 0 0 6.1197 0.2398 10.5628 C 0 0 0 0 0 0 5.6852 -1.0778 10.8075 C 0 0 0 0 0 0 -0.7376 -9.0050 13.8774 H 0 0 0 0 0 0 0.8921 -9.6729 13.7776 H 0 0 0 0 0 0 0.1870 -9.2992 15.3489 H 0 0 0 0 0 0 1.8294 -7.5217 14.6933 H 0 0 0 0 0 0 0.2039 -6.8539 14.7934 H 0 0 0 0 0 0 -0.3258 -4.4082 11.1516 H 0 0 0 0 0 0 -0.7244 -6.0853 10.9281 H 0 0 0 0 0 0 0.0151 -7.2173 8.6555 H 0 0 0 0 0 0 -0.2316 -6.8967 6.2157 H 0 0 0 0 0 0 -0.6321 -2.6433 6.8091 H 0 0 0 0 0 0 -0.3882 -2.9576 9.2513 H 0 0 0 0 0 0 -0.5501 -5.0828 2.3890 H 0 0 0 0 0 0 -1.5418 -3.6539 2.6730 H 0 0 0 0 0 0 -3.2559 -5.9345 2.5896 H 0 0 0 0 0 0 -3.4853 -6.2372 -1.6098 H 0 0 0 0 0 0 -4.5007 -4.8390 -1.2900 H 0 0 0 0 0 0 -4.8103 -7.5800 -3.0525 H 0 0 0 0 0 0 -6.8578 -8.9280 -3.4524 H 0 0 0 0 0 0 -8.7588 -8.8154 -1.8498 H 0 0 0 0 0 0 -8.6100 -7.3472 0.1551 H 0 0 0 0 0 0 -6.5632 -5.9965 0.5595 H 0 0 0 0 0 0 2.0016 -3.7160 10.5831 H 0 0 0 0 0 0 6.1359 -3.8998 11.1784 H 0 0 0 0 0 0 6.0069 -4.2104 9.4535 H 0 0 0 0 0 0 7.3541 -2.6705 8.2822 H 0 0 0 0 0 0 8.1179 -0.3462 7.8523 H 0 0 0 0 0 0 7.3315 1.5148 9.3060 H 0 0 0 0 0 0 5.7795 1.0469 11.1955 H 0 0 0 0 0 0 5.0120 -1.2793 11.6287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 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 30 1 0 0 0 8 9 1 0 0 0 8 46 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 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 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 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 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 66 1 0 0 0 38 39 2 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC04015551 > 6_R_30_4_8_7 > -52.2458 > 8.50374e-05 > 1 > 6_R_30_4_8_7 $$$$ ZINC04018606 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -8.5258 3.4736 0.8980 C 0 0 0 0 0 0 -8.3260 4.8769 0.8215 O 0 0 0 0 0 0 -7.0466 5.3493 0.6106 C 0 0 0 0 0 0 -5.9074 4.5159 0.5082 C 0 0 0 0 0 0 -4.6236 5.0624 0.2904 C 0 0 0 0 0 0 -4.4827 6.4655 0.1752 C 0 0 0 0 0 0 -5.6091 7.3173 0.2751 C 0 0 0 0 0 0 -6.8824 6.7478 0.4954 C 0 0 0 0 0 0 -7.9762 7.5697 0.5786 O 0 0 0 0 0 0 -8.3201 7.9039 1.9119 C 0 0 0 0 0 0 -5.5434 8.6923 0.1780 O 0 0 0 0 0 0 -4.2878 9.2954 -0.0940 C 0 0 0 0 0 0 -3.4549 4.1411 0.1872 C 0 0 0 0 0 0 -3.5541 2.9157 0.2821 O 0 0 0 0 0 0 -2.2846 4.7952 -0.0210 O 0 0 0 0 0 0 -1.1057 4.1037 -0.1576 C 0 0 0 0 0 0 -0.8849 3.2234 -1.2406 C 0 0 0 0 0 0 0.3454 2.5493 -1.3699 C 0 0 0 0 0 0 1.3769 2.7550 -0.4284 C 0 0 0 0 0 0 1.1589 3.6503 0.6443 C 0 0 0 0 0 0 -0.0721 4.3225 0.7748 C 0 0 0 0 0 0 2.6509 2.0373 -0.5889 C 0 0 0 0 0 0 3.6345 2.1992 0.2221 N 0 0 0 0 0 0 4.7547 1.4820 -0.0291 N 0 0 0 0 0 0 5.9068 1.5886 0.6469 C 0 0 0 0 0 0 6.0346 2.3379 1.6186 O 0 0 0 0 0 0 6.9855 0.7122 0.1800 C 0 0 0 0 0 0 7.0026 0.0553 -1.0153 C 0 0 0 0 0 0 6.1085 0.0443 -2.1336 C 0 0 0 0 0 0 5.4349 -1.0359 -2.6401 C 0 0 0 0 0 0 4.6390 -0.7050 -3.7762 C 0 0 0 0 0 0 4.7408 0.6157 -4.1304 C 0 0 0 0 0 0 5.8363 1.4815 -3.0887 S 0 0 0 0 0 0 8.0070 0.6470 1.1386 N 0 0 0 0 0 0 9.0619 -0.1745 1.2535 C 0 0 0 0 0 0 9.3022 -1.1264 0.5128 O 0 0 0 0 0 0 9.9250 0.0880 2.4557 C 0 0 0 0 0 0 10.1247 1.4026 2.9430 C 0 0 0 0 0 0 10.9474 1.6294 4.0642 C 0 0 0 0 0 0 11.5851 0.5485 4.7019 C 0 0 0 0 0 0 11.4057 -0.7598 4.2144 C 0 0 0 0 0 0 10.5832 -0.9872 3.0935 C 0 0 0 0 0 0 -7.9880 3.0397 1.7420 H 0 0 0 0 0 0 -9.5864 3.2698 1.0442 H 0 0 0 0 0 0 -8.2189 2.9758 -0.0229 H 0 0 0 0 0 0 -5.9997 3.4436 0.5944 H 0 0 0 0 0 0 -3.5027 6.8842 0.0099 H 0 0 0 0 0 0 -7.4978 8.4163 2.4135 H 0 0 0 0 0 0 -9.1808 8.5723 1.9101 H 0 0 0 0 0 0 -8.5846 7.0177 2.4903 H 0 0 0 0 0 0 -3.5712 9.1021 0.7053 H 0 0 0 0 0 0 -3.8761 8.9499 -1.0432 H 0 0 0 0 0 0 -4.4170 10.3753 -0.1654 H 0 0 0 0 0 0 -1.6639 3.0567 -1.9706 H 0 0 0 0 0 0 0.4899 1.8726 -2.1998 H 0 0 0 0 0 0 1.9361 3.8277 1.3750 H 0 0 0 0 0 0 -0.2225 5.0059 1.5979 H 0 0 0 0 0 0 2.7442 1.3511 -1.4332 H 0 0 0 0 0 0 4.7290 0.8609 -0.8267 H 0 0 0 0 0 0 7.8586 -0.5637 -1.2293 H 0 0 0 0 0 0 5.4802 -2.0380 -2.2364 H 0 0 0 0 0 0 4.0381 -1.4410 -4.2921 H 0 0 0 0 0 0 4.2647 1.1286 -4.9548 H 0 0 0 0 0 0 7.8710 1.3111 1.8906 H 0 0 0 0 0 0 9.6595 2.2500 2.4597 H 0 0 0 0 0 0 11.0937 2.6347 4.4326 H 0 0 0 0 0 0 12.2174 0.7233 5.5605 H 0 0 0 0 0 0 11.9012 -1.5898 4.6971 H 0 0 0 0 0 0 10.4547 -1.9939 2.7199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 47 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 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 12 53 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 59 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 41 2 0 0 0 40 67 1 0 0 0 41 42 1 0 0 0 41 68 1 0 0 0 42 69 1 0 0 0 M END > ZINC04018606 > 32.2757 > 7.22152e-05 > 1 $$$$ ZINC04045432 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -15.8740 -10.3041 0.1510 C 0 0 0 0 0 0 -15.9049 -8.9107 0.5901 N 0 0 0 0 0 0 -17.2034 -8.4684 1.0934 C 0 0 0 0 0 0 -14.8158 -8.0998 0.5441 C 0 0 0 0 0 0 -13.6745 -8.4546 -0.2131 C 0 0 0 0 0 0 -12.5482 -7.6108 -0.2649 C 0 0 0 0 0 0 -12.5312 -6.3898 0.4363 C 0 0 0 0 0 0 -13.6625 -6.0334 1.2020 C 0 0 0 0 0 0 -14.7890 -6.8761 1.2535 C 0 0 0 0 0 0 -11.3432 -5.5231 0.3233 C 0 0 0 0 0 0 -11.3102 -4.1766 0.1729 C 0 0 0 0 0 0 -9.9737 -3.5553 0.0880 C 0 0 0 0 0 0 -8.9542 -4.1791 -0.2100 O 0 0 0 0 0 0 -9.9311 -2.2419 0.3443 N 0 0 0 0 0 0 -8.8210 -1.4686 0.2778 N 0 0 0 0 0 0 -8.9517 -0.2430 0.6416 C 0 0 0 0 0 0 -7.8278 0.7060 0.6188 C 0 0 0 0 0 0 -8.0473 2.0449 1.0086 C 0 0 0 0 0 0 -6.9896 2.9754 0.9960 C 0 0 0 0 0 0 -5.6917 2.5755 0.6052 C 0 0 0 0 0 0 -5.4736 1.2429 0.2023 C 0 0 0 0 0 0 -6.5315 0.3128 0.2128 C 0 0 0 0 0 0 -4.6455 3.4642 0.5561 O 0 0 0 0 0 0 -4.2142 4.0943 1.6764 C 0 0 0 0 0 0 -4.6870 3.9357 2.8037 O 0 0 0 0 0 0 -3.1003 5.0128 1.4324 C 0 0 0 0 0 0 -2.4297 5.7960 2.3373 C 0 0 0 0 0 0 -1.3907 6.5722 1.7418 C 0 0 0 0 0 0 -1.2833 6.3702 0.3898 C 0 0 0 0 0 0 -2.4602 5.2176 -0.1836 S 0 0 0 0 0 0 -12.5370 -3.4985 0.0066 N 0 0 0 0 0 0 -12.9857 -2.3415 0.5197 C 0 0 0 0 0 0 -12.3387 -1.6039 1.2618 O 0 0 0 0 0 0 -14.4215 -2.0380 0.2040 C 0 0 0 0 0 0 -14.9861 -2.3864 -1.0468 C 0 0 0 0 0 0 -16.3343 -2.0881 -1.3265 C 0 0 0 0 0 0 -17.1259 -1.4317 -0.3652 C 0 0 0 0 0 0 -16.5677 -1.0665 0.8743 C 0 0 0 0 0 0 -15.2198 -1.3645 1.1550 C 0 0 0 0 0 0 -14.9711 -10.8027 0.5065 H 0 0 0 0 0 0 -16.7222 -10.8736 0.5331 H 0 0 0 0 0 0 -15.8935 -10.3617 -0.9380 H 0 0 0 0 0 0 -17.4458 -7.4723 0.7206 H 0 0 0 0 0 0 -18.0116 -9.1302 0.7793 H 0 0 0 0 0 0 -17.1990 -8.4370 2.1837 H 0 0 0 0 0 0 -13.6462 -9.3736 -0.7776 H 0 0 0 0 0 0 -11.6952 -7.9050 -0.8594 H 0 0 0 0 0 0 -13.6707 -5.1201 1.7781 H 0 0 0 0 0 0 -15.6254 -6.5694 1.8623 H 0 0 0 0 0 0 -10.4047 -6.0594 0.3981 H 0 0 0 0 0 0 -10.7802 -1.7910 0.6839 H 0 0 0 0 0 0 -9.9211 0.1261 0.9829 H 0 0 0 0 0 0 -9.0299 2.3687 1.3203 H 0 0 0 0 0 0 -7.1742 3.9971 1.2952 H 0 0 0 0 0 0 -4.4893 0.9297 -0.1139 H 0 0 0 0 0 0 -6.3406 -0.7065 -0.0935 H 0 0 0 0 0 0 -2.6519 5.8327 3.3945 H 0 0 0 0 0 0 -0.7685 7.2409 2.3199 H 0 0 0 0 0 0 -0.5892 6.8232 -0.3042 H 0 0 0 0 0 0 -13.2499 -4.0482 -0.4473 H 0 0 0 0 0 0 -14.3934 -2.8738 -1.8078 H 0 0 0 0 0 0 -16.7614 -2.3572 -2.2822 H 0 0 0 0 0 0 -18.1594 -1.2010 -0.5813 H 0 0 0 0 0 0 -17.1720 -0.5547 1.6096 H 0 0 0 0 0 0 -14.7968 -1.0761 2.1077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 10 11 2 0 0 0 10 50 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 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 16 17 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 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 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC04045432 > 23.0734 > 8.81498e-05 > 1 $$$$ ZINC04046354 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 4.3506 -6.1056 4.4789 C 0 0 0 0 0 0 4.8260 -4.7155 4.0422 C 0 0 0 0 0 0 5.0890 -4.6339 2.5317 C 0 0 0 0 0 0 5.5674 -3.2401 2.0910 C 0 0 0 0 0 0 5.8101 -3.1397 0.5707 C 0 0 1 0 0 0 4.9352 -3.5170 0.0409 H 0 0 0 0 0 0 6.0681 -1.6782 0.1329 C 0 0 0 0 0 0 7.2296 -1.2957 -0.0266 O 0 0 0 0 0 0 4.8932 -0.7687 -0.0426 C 0 0 0 0 0 0 5.1226 0.5754 -0.4137 C 0 0 0 0 0 0 4.0483 1.4683 -0.5917 C 0 0 0 0 0 0 2.7146 1.0467 -0.4044 C 0 0 0 0 0 0 2.4862 -0.2961 -0.0343 C 0 0 0 0 0 0 3.5561 -1.1953 0.1439 C 0 0 0 0 0 0 1.5902 1.9832 -0.5920 C 0 0 0 0 0 0 0.4987 1.9948 0.3062 C 0 0 0 0 0 0 -0.5759 2.8883 0.1291 C 0 0 0 0 0 0 -0.5738 3.7857 -0.9545 C 0 0 0 0 0 0 0.5050 3.7864 -1.8576 C 0 0 0 0 0 0 1.5775 2.8914 -1.6750 C 0 0 0 0 0 0 6.9260 -3.9712 0.2519 O 0 0 0 0 0 0 7.1378 -4.3656 -1.0201 C 0 0 0 0 0 0 6.3689 -4.1061 -1.9469 O 0 0 0 0 0 0 8.3827 -5.1710 -1.1820 C 0 0 0 0 0 0 9.2503 -5.4382 -0.0788 C 0 0 0 0 0 0 10.4317 -6.2026 -0.2407 C 0 0 0 0 0 0 10.7087 -6.6820 -1.5303 C 0 0 0 0 0 0 9.8855 -6.4307 -2.5933 C 0 0 0 0 0 0 8.7065 -5.6775 -2.4697 C 0 0 0 0 0 0 10.4900 -7.0819 -3.7792 C 0 0 0 0 0 0 10.0143 -7.0635 -4.9140 O 0 0 0 0 0 0 11.6339 -7.6840 -3.3616 N 0 0 0 0 0 0 11.8453 -7.4959 -2.0281 C 0 0 0 0 0 0 12.7656 -7.8952 -1.3168 O 0 0 0 0 0 0 12.4646 -8.4195 -4.3361 C 0 0 0 0 0 0 13.7118 -9.1450 -3.8380 C 0 0 0 0 0 0 13.6144 -10.3747 -3.1583 C 0 0 0 0 0 0 14.7933 -11.0072 -2.7319 C 0 0 0 0 0 0 16.0238 -10.3842 -2.9992 C 0 0 0 0 0 0 16.1295 -9.2129 -3.6543 N 0 0 0 0 0 0 14.9966 -8.6082 -4.0568 C 0 0 0 0 0 0 3.4194 -6.3805 3.9824 H 0 0 0 0 0 0 5.0931 -6.8695 4.2455 H 0 0 0 0 0 0 4.1729 -6.1358 5.5544 H 0 0 0 0 0 0 5.7354 -4.4603 4.5885 H 0 0 0 0 0 0 4.0777 -3.9749 4.3281 H 0 0 0 0 0 0 4.1789 -4.8943 1.9895 H 0 0 0 0 0 0 5.8351 -5.3806 2.2549 H 0 0 0 0 0 0 6.4857 -2.9803 2.6203 H 0 0 0 0 0 0 4.8265 -2.5003 2.3972 H 0 0 0 0 0 0 6.1321 0.9333 -0.5650 H 0 0 0 0 0 0 4.2562 2.4921 -0.8676 H 0 0 0 0 0 0 1.4739 -0.6476 0.1043 H 0 0 0 0 0 0 3.3152 -2.2091 0.4240 H 0 0 0 0 0 0 0.4867 1.3187 1.1484 H 0 0 0 0 0 0 -1.4007 2.8859 0.8268 H 0 0 0 0 0 0 -1.3970 4.4718 -1.0925 H 0 0 0 0 0 0 0.5106 4.4719 -2.6926 H 0 0 0 0 0 0 2.3941 2.8980 -2.3822 H 0 0 0 0 0 0 9.0202 -5.0544 0.9053 H 0 0 0 0 0 0 11.0969 -6.4085 0.5867 H 0 0 0 0 0 0 8.0767 -5.4934 -3.3302 H 0 0 0 0 0 0 11.8356 -9.1596 -4.8347 H 0 0 0 0 0 0 12.7657 -7.7208 -5.1192 H 0 0 0 0 0 0 12.6519 -10.8248 -2.9644 H 0 0 0 0 0 0 14.7593 -11.9477 -2.2030 H 0 0 0 0 0 0 16.9494 -10.8423 -2.6832 H 0 0 0 0 0 0 15.1198 -7.6685 -4.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 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 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 53 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 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 59 1 0 0 0 21 22 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 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 2 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 40 41 1 0 0 0 41 68 1 0 0 0 M END > ZINC04046354 > 5_S_21_7_4_6 > 31.3839 > 8.72559e-05 > 1 > 5_S_21_7_4_6 $$$$ ZINC04046938 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 0.7301 7.3768 -1.8045 C 0 0 0 0 0 0 -0.0013 6.0391 -1.8205 C 0 0 0 0 0 0 0.5460 5.0335 -2.6409 C 0 0 0 0 0 0 -0.0962 3.7972 -2.7857 C 0 0 0 0 0 0 -1.3253 3.5660 -2.1479 C 0 0 0 0 0 0 -1.9741 2.3321 -2.3603 C 0 0 0 0 0 0 -3.2229 2.0765 -1.7702 C 0 0 0 0 0 0 -3.8287 3.0625 -0.9751 C 0 0 0 0 0 0 -3.1801 4.2922 -0.7551 C 0 0 0 0 0 0 -1.9043 4.5643 -1.3176 C 0 0 0 0 0 0 -1.2029 5.7905 -1.0896 C 0 0 0 0 0 0 -1.7414 6.8392 -0.0943 C 0 0 0 0 0 0 -1.3238 6.6776 1.3471 N 0 3 0 0 0 0 -1.7275 5.3527 1.8951 C 0 0 0 0 0 0 0.1502 6.8190 1.4879 C 0 0 0 0 0 0 -2.0066 7.7591 2.1100 C 0 0 0 0 0 0 -1.7113 7.8799 3.6245 C 0 0 0 0 0 0 -2.5359 8.9290 4.2024 N 0 0 0 0 0 0 -3.8110 8.6758 4.5678 C 0 0 0 0 0 0 -4.0024 7.8571 5.7008 C 0 0 0 0 0 0 -5.2936 7.5013 6.1186 C 0 0 0 0 0 0 -6.4032 7.9243 5.3704 C 0 0 0 0 0 0 -6.2310 8.7302 4.2240 C 0 0 0 0 0 0 -4.9344 9.1728 3.8313 C 0 0 0 0 0 0 -4.7612 10.1375 2.6753 C 0 0 0 0 0 0 -3.7485 10.0305 1.9459 O 0 0 0 0 0 0 -7.7132 9.0156 3.2334 S 0 0 0 0 0 0 -7.4313 8.7024 1.8243 O 0 0 0 0 0 0 -8.8618 8.3795 3.9003 O 0 0 0 0 0 0 -7.9925 10.7066 3.3343 N 0 0 0 0 0 0 -8.2999 11.4085 4.4347 C 0 0 0 0 0 0 -9.4622 11.1218 5.1818 C 0 0 0 0 0 0 -9.7660 11.8707 6.3353 C 0 0 0 0 0 0 -8.9128 12.9135 6.7432 C 0 0 0 0 0 0 -7.7583 13.2104 5.9946 C 0 0 0 0 0 0 -7.4549 12.4620 4.8409 C 0 0 0 0 0 0 -9.2831 13.8274 8.1584 Cl 0 0 0 0 0 0 1.3258 7.5086 -0.9045 H 0 0 0 0 0 0 1.4223 7.4427 -2.6453 H 0 0 0 0 0 0 0.0490 8.2196 -1.9199 H 0 0 0 0 0 0 1.4638 5.2069 -3.1855 H 0 0 0 0 0 0 0.3404 3.0424 -3.4242 H 0 0 0 0 0 0 -1.5235 1.5782 -2.9901 H 0 0 0 0 0 0 -3.7233 1.1343 -1.9440 H 0 0 0 0 0 0 -4.8024 2.8787 -0.5423 H 0 0 0 0 0 0 -3.7210 5.0086 -0.1604 H 0 0 0 0 0 0 -1.4530 7.8343 -0.4272 H 0 0 0 0 0 0 -2.8272 6.8856 -0.1672 H 0 0 0 0 0 0 -1.2872 4.5293 1.3329 H 0 0 0 0 0 0 -1.3963 5.2205 2.9246 H 0 0 0 0 0 0 -2.8111 5.2326 1.8914 H 0 0 0 0 0 0 0.4801 7.8113 1.1781 H 0 0 0 0 0 0 0.4752 6.6778 2.5189 H 0 0 0 0 0 0 0.6821 6.0748 0.8948 H 0 0 0 0 0 0 -1.7436 8.7113 1.6459 H 0 0 0 0 0 0 -3.0825 7.6315 1.9748 H 0 0 0 0 0 0 -1.9080 6.9470 4.1523 H 0 0 0 0 0 0 -0.6682 8.1406 3.8048 H 0 0 0 0 0 0 -2.6203 9.7013 3.5254 H 0 0 0 0 0 0 -3.1509 7.5103 6.2682 H 0 0 0 0 0 0 -5.4327 6.8843 6.9941 H 0 0 0 0 0 0 -7.3938 7.6074 5.6622 H 0 0 0 0 0 0 -7.1362 11.0816 2.8799 H 0 0 0 0 0 0 -10.1275 10.3298 4.8699 H 0 0 0 0 0 0 -10.6553 11.6464 6.9044 H 0 0 0 0 0 0 -7.1046 14.0125 6.3026 H 0 0 0 0 0 0 -6.5659 12.6969 4.2705 H 0 0 0 0 0 0 -5.5636 11.0799 2.5248 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 17 58 1 0 0 0 18 19 1 0 0 0 18 59 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 22 23 2 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 68 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 67 1 0 0 0 M CHG 2 13 1 68 -1 M END > ZINC04046938 > -40.9316 > 8.95345e-05 > 1 $$$$ ZINC04047003 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 -6.1157 3.9711 3.7127 C 0 0 0 0 0 0 -5.2410 4.9731 2.9610 C 0 0 0 0 0 0 -4.6157 4.2756 1.8931 O 0 0 0 0 0 0 -3.8673 5.0563 1.0147 C 0 0 2 0 0 0 -3.2036 5.7198 1.5722 H 0 0 0 0 0 0 -4.7879 5.8511 0.0301 C 0 0 0 0 0 0 -6.1342 5.3124 -0.0531 N 0 0 0 0 0 0 -6.8978 5.2708 -1.1628 C 0 0 0 0 0 0 -7.1759 6.4830 -1.8278 C 0 0 0 0 0 0 -7.9771 6.4947 -2.9811 C 0 0 0 0 0 0 -8.5145 5.2907 -3.4670 C 0 0 0 0 0 0 -8.2403 4.0682 -2.8160 C 0 0 0 0 0 0 -7.4020 4.0331 -1.6675 C 0 0 0 0 0 0 -6.9861 2.7220 -1.0428 C 0 0 0 0 0 0 -6.8129 2.6797 0.1967 O 0 0 0 0 0 0 -9.0366 2.5995 -3.4952 S 0 0 0 0 0 0 -9.6514 1.8101 -2.4191 O 0 0 0 0 0 0 -9.8367 2.9876 -4.6688 O 0 0 0 0 0 0 -7.7309 1.6631 -4.1092 N 0 0 0 0 0 0 -6.8831 1.9917 -5.0960 C 0 0 0 0 0 0 -7.3478 2.3747 -6.3727 C 0 0 0 0 0 0 -6.4331 2.7191 -7.3870 C 0 0 0 0 0 0 -5.0494 2.6727 -7.1334 C 0 0 0 0 0 0 -4.5800 2.2750 -5.8676 C 0 0 0 0 0 0 -5.4948 1.9326 -4.8534 C 0 0 0 0 0 0 -3.9275 3.1007 -8.3713 Cl 0 0 0 0 0 0 -2.9421 4.0273 0.1250 N 0 3 0 0 0 0 -1.9391 4.8131 -0.6491 C 0 0 0 0 0 0 -3.7299 3.1971 -0.8231 C 0 0 0 0 0 0 -2.2570 3.1186 1.1100 C 0 0 0 0 0 0 -1.1738 2.1889 0.5481 C 0 0 0 0 0 0 -1.5841 0.9322 0.0453 C 0 0 0 0 0 0 -0.6554 0.0377 -0.5110 C 0 0 0 0 0 0 0.7045 0.3818 -0.5603 C 0 0 0 0 0 0 1.1415 1.6132 -0.0355 C 0 0 0 0 0 0 0.2116 2.5250 0.5368 C 0 0 0 0 0 0 0.7086 3.7381 1.0783 C 0 0 0 0 0 0 2.0827 4.0415 1.0319 C 0 0 0 0 0 0 2.9868 3.1378 0.4484 C 0 0 0 0 0 0 2.5160 1.9242 -0.0815 C 0 0 0 0 0 0 -6.6405 4.4471 4.5409 H 0 0 0 0 0 0 -6.8661 3.5414 3.0458 H 0 0 0 0 0 0 -5.5237 3.1490 4.1144 H 0 0 0 0 0 0 -4.4902 5.3966 3.6291 H 0 0 0 0 0 0 -5.8592 5.7947 2.5969 H 0 0 0 0 0 0 -4.8920 6.8581 0.4357 H 0 0 0 0 0 0 -4.3508 5.9725 -0.9579 H 0 0 0 0 0 0 -6.2612 4.4034 0.4354 H 0 0 0 0 0 0 -6.7927 7.4161 -1.4420 H 0 0 0 0 0 0 -8.1990 7.4264 -3.4801 H 0 0 0 0 0 0 -9.1521 5.3028 -4.3390 H 0 0 0 0 0 0 -7.2181 1.4288 -3.2395 H 0 0 0 0 0 0 -8.4067 2.3998 -6.5848 H 0 0 0 0 0 0 -6.7954 3.0139 -8.3604 H 0 0 0 0 0 0 -3.5190 2.2278 -5.6767 H 0 0 0 0 0 0 -5.1285 1.6231 -3.8844 H 0 0 0 0 0 0 -1.2470 4.1676 -1.1907 H 0 0 0 0 0 0 -2.3990 5.4444 -1.4067 H 0 0 0 0 0 0 -1.3544 5.4602 0.0036 H 0 0 0 0 0 0 -4.3749 2.5121 -0.2759 H 0 0 0 0 0 0 -4.3474 3.7829 -1.5003 H 0 0 0 0 0 0 -3.0910 2.5867 -1.4596 H 0 0 0 0 0 0 -3.0070 2.4798 1.5818 H 0 0 0 0 0 0 -1.8602 3.6992 1.9404 H 0 0 0 0 0 0 -2.6261 0.6384 0.0731 H 0 0 0 0 0 0 -0.9873 -0.9154 -0.8994 H 0 0 0 0 0 0 1.4119 -0.3129 -0.9908 H 0 0 0 0 0 0 0.0701 4.4634 1.5524 H 0 0 0 0 0 0 2.4495 4.9676 1.4515 H 0 0 0 0 0 0 4.0422 3.3686 0.4155 H 0 0 0 0 0 0 3.2184 1.2288 -0.5187 H 0 0 0 0 0 0 -6.5551 1.8107 -1.7833 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 44 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 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 49 1 0 0 0 10 11 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 72 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 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 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 57 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 30 31 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 M CHG 2 27 1 72 -1 M END > ZINC04047003 > 4_R_3_27_6_5 > -32.0194 > 8.80971e-05 > 1 > 4_R_3_27_6_5 $$$$ ZINC04047192 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3789 11.0073 -0.3721 C 0 0 0 0 0 0 -0.0002 10.8119 -0.1770 C 0 0 0 0 0 0 -0.5302 9.5077 -0.1559 C 0 0 0 0 0 0 0.3060 8.3786 -0.3277 C 0 0 0 0 0 0 1.6940 8.5919 -0.5265 C 0 0 0 0 0 0 2.2241 9.8965 -0.5471 C 0 0 0 0 0 0 -0.3274 6.9728 -0.3010 C 0 0 0 0 0 0 0.7170 5.8343 -0.4393 C 0 0 0 0 0 0 0.1407 4.4121 -0.3461 C 0 0 0 0 0 0 1.1893 3.4281 -0.5416 N 0 0 0 0 0 0 1.1893 2.0963 -0.3306 C 0 0 0 0 0 0 -0.0378 1.4520 -0.0584 C 0 0 0 0 0 0 -0.0837 0.0709 0.1799 C 0 0 0 0 0 0 1.1064 -0.6722 0.1709 C 0 0 0 0 0 0 2.3457 -0.0479 -0.0926 C 0 0 0 0 0 0 2.4096 1.3472 -0.3835 C 0 0 0 0 0 0 3.7196 2.0156 -0.7604 C 0 0 0 0 0 0 4.5432 1.4105 -1.4819 O 0 0 0 0 0 0 3.7951 -1.1211 0.0406 S 0 0 0 0 0 0 4.8108 -0.5126 0.9118 O 0 0 0 0 0 0 3.3492 -2.5005 0.3069 O 0 0 0 0 0 0 4.4521 -1.1607 -1.5453 N 0 0 0 0 0 0 3.8571 -1.6387 -2.6473 C 0 0 0 0 0 0 3.4875 -2.9970 -2.7412 C 0 0 0 0 0 0 2.8634 -3.4830 -3.9065 C 0 0 0 0 0 0 2.6112 -2.6140 -4.9851 C 0 0 0 0 0 0 2.9864 -1.2599 -4.8993 C 0 0 0 0 0 0 3.6115 -0.7747 -3.7344 C 0 0 0 0 0 0 1.8454 -3.2103 -6.4116 Cl 0 0 0 0 0 0 -0.9897 6.8131 1.0136 C 0 0 0 0 0 0 -1.5155 6.6896 2.0410 N 0 0 0 0 0 0 -1.3442 6.8635 -1.4544 C 0 0 0 0 0 0 -2.6876 6.4661 -1.2389 C 0 0 0 0 0 0 -3.5877 6.3666 -2.3177 C 0 0 0 0 0 0 -3.1595 6.6592 -3.6255 C 0 0 0 0 0 0 -1.8280 7.0508 -3.8544 C 0 0 0 0 0 0 -0.9283 7.1508 -2.7762 C 0 0 0 0 0 0 1.7888 12.0066 -0.3876 H 0 0 0 0 0 0 -0.6534 11.6619 -0.0433 H 0 0 0 0 0 0 -1.5928 9.3734 -0.0092 H 0 0 0 0 0 0 2.3809 7.7697 -0.6659 H 0 0 0 0 0 0 3.2844 10.0415 -0.6970 H 0 0 0 0 0 0 1.4655 5.9371 0.3482 H 0 0 0 0 0 0 1.2476 5.9293 -1.3873 H 0 0 0 0 0 0 -0.6255 4.2573 -1.1068 H 0 0 0 0 0 0 -0.3245 4.2507 0.6273 H 0 0 0 0 0 0 2.1735 3.7515 -0.5724 H 0 0 0 0 0 0 -0.9591 2.0134 -0.0331 H 0 0 0 0 0 0 -1.0260 -0.4130 0.3872 H 0 0 0 0 0 0 1.0708 -1.7295 0.3850 H 0 0 0 0 0 0 4.7072 -0.1567 -1.6619 H 0 0 0 0 0 0 3.6844 -3.6688 -1.9183 H 0 0 0 0 0 0 2.5801 -4.5223 -3.9713 H 0 0 0 0 0 0 2.7961 -0.5897 -5.7238 H 0 0 0 0 0 0 3.8953 0.2680 -3.6740 H 0 0 0 0 0 0 -3.0508 6.2244 -0.2504 H 0 0 0 0 0 0 -4.6081 6.0593 -2.1404 H 0 0 0 0 0 0 -3.8493 6.5779 -4.4529 H 0 0 0 0 0 0 -1.4922 7.2704 -4.8575 H 0 0 0 0 0 0 0.0933 7.4485 -2.9667 H 0 0 0 0 0 0 3.9006 3.2153 -0.4440 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 61 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 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 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 30 31 3 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC04047192 > 10.0281 > 6.39719e-05 > 1 $$$$ ZINC04047294 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 10.7508 3.9773 6.1361 C 0 0 0 0 0 0 11.9744 4.4895 5.6627 C 0 0 0 0 0 0 12.0208 5.1846 4.4379 C 0 0 0 0 0 0 10.8457 5.3663 3.6789 C 0 0 0 0 0 0 9.6196 4.8591 4.1626 C 0 0 0 0 0 0 9.5735 4.1631 5.3862 C 0 0 0 0 0 0 10.9065 6.1324 2.3692 C 0 0 0 0 0 0 9.9299 5.6958 1.4415 O 0 0 0 0 0 0 9.8393 6.2912 0.2442 C 0 0 0 0 0 0 10.6070 7.1835 -0.1227 O 0 0 0 0 0 0 8.7726 5.7676 -0.4995 N 0 0 0 0 0 0 8.4426 6.3020 -1.8260 C 0 0 0 0 0 0 7.0056 6.8550 -1.8420 C 0 0 0 0 0 0 5.9799 5.8095 -1.3682 C 0 0 0 0 0 0 6.4080 5.2392 -0.0010 C 0 0 0 0 0 0 7.8538 4.7162 -0.0267 C 0 0 0 0 0 0 4.5635 6.4075 -1.3282 C 0 0 0 0 0 0 3.5657 5.4013 -1.0119 N 0 0 0 0 0 0 2.2717 5.5811 -0.6725 C 0 0 0 0 0 0 1.6433 6.7938 -1.0349 C 0 0 0 0 0 0 0.3030 7.0368 -0.7019 C 0 0 0 0 0 0 -0.4147 6.0732 0.0217 C 0 0 0 0 0 0 0.1937 4.8573 0.4034 C 0 0 0 0 0 0 1.5419 4.5715 0.0357 C 0 0 0 0 0 0 2.1781 3.2364 0.3698 C 0 0 0 0 0 0 1.5084 2.1848 0.2631 O 0 0 0 0 0 0 -0.8271 3.7700 1.4263 S 0 0 0 0 0 0 -2.1707 4.3605 1.5624 O 0 0 0 0 0 0 -0.0968 3.3596 2.6343 O 0 0 0 0 0 0 -1.0512 2.3606 0.4713 N 0 0 0 0 0 0 -1.6805 2.2851 -0.7099 C 0 0 0 0 0 0 -3.0494 2.6064 -0.8243 C 0 0 0 0 0 0 -3.6958 2.5211 -2.0727 C 0 0 0 0 0 0 -2.9774 2.1088 -3.2111 C 0 0 0 0 0 0 -1.6135 1.7786 -3.1000 C 0 0 0 0 0 0 -0.9679 1.8629 -1.8513 C 0 0 0 0 0 0 -3.7703 2.0058 -4.7400 Cl 0 0 0 0 0 0 10.7129 3.4418 7.0738 H 0 0 0 0 0 0 12.8772 4.3482 6.2388 H 0 0 0 0 0 0 12.9617 5.5765 4.0800 H 0 0 0 0 0 0 8.7095 4.9969 3.5949 H 0 0 0 0 0 0 8.6323 3.7715 5.7456 H 0 0 0 0 0 0 11.8989 6.0170 1.9309 H 0 0 0 0 0 0 10.7641 7.1934 2.5792 H 0 0 0 0 0 0 8.5397 5.4974 -2.5558 H 0 0 0 0 0 0 9.1376 7.0818 -2.1412 H 0 0 0 0 0 0 6.7531 7.1925 -2.8477 H 0 0 0 0 0 0 6.9525 7.7350 -1.1994 H 0 0 0 0 0 0 5.9800 4.9909 -2.0901 H 0 0 0 0 0 0 6.3074 6.0055 0.7683 H 0 0 0 0 0 0 5.7416 4.4274 0.2955 H 0 0 0 0 0 0 7.9196 3.8713 -0.7131 H 0 0 0 0 0 0 8.0983 4.3084 0.9539 H 0 0 0 0 0 0 4.3205 6.8435 -2.2978 H 0 0 0 0 0 0 4.5130 7.2092 -0.5901 H 0 0 0 0 0 0 3.9088 4.5494 -0.5370 H 0 0 0 0 0 0 2.1853 7.5495 -1.5822 H 0 0 0 0 0 0 -0.1671 7.9657 -0.9864 H 0 0 0 0 0 0 -1.4373 6.2752 0.3021 H 0 0 0 0 0 0 -0.0643 2.0338 0.3919 H 0 0 0 0 0 0 -3.6061 2.9176 0.0478 H 0 0 0 0 0 0 -4.7424 2.7711 -2.1546 H 0 0 0 0 0 0 -1.0582 1.4610 -3.9694 H 0 0 0 0 0 0 0.0816 1.6099 -1.7733 H 0 0 0 0 0 0 3.4004 3.2000 0.6402 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 18 19 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 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 65 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC04047294 > -18.4102 > 5.39516e-05 > 1 $$$$ ZINC04047295 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.6689 3.1402 6.8494 C 0 0 0 0 0 0 -4.4435 3.1169 6.1554 C 0 0 0 0 0 0 -4.4305 2.9759 4.7540 C 0 0 0 0 0 0 -5.6423 2.8519 4.0417 C 0 0 0 0 0 0 -6.8679 2.8831 4.7393 C 0 0 0 0 0 0 -6.8811 3.0243 6.1413 C 0 0 0 0 0 0 -5.6296 2.7177 2.5308 C 0 0 0 0 0 0 -4.6334 1.8136 2.0896 O 0 0 0 0 0 0 -4.4295 1.6469 0.7747 C 0 0 0 0 0 0 -5.1219 2.1935 -0.0860 O 0 0 0 0 0 0 -3.3489 0.7848 0.5376 N 0 0 0 0 0 0 -2.8830 0.5238 -0.8312 C 0 0 0 0 0 0 -1.4004 0.9104 -0.9840 C 0 0 0 0 0 0 -0.5247 0.2122 0.0662 C 0 0 0 0 0 0 -1.0716 0.4970 1.4748 C 0 0 0 0 0 0 -2.5577 0.1180 1.5897 C 0 0 0 0 0 0 0.8571 0.6426 -0.0575 N 0 0 0 0 0 0 1.9633 0.1665 0.5562 C 0 0 0 0 0 0 1.9554 -1.1627 1.0371 C 0 0 0 0 0 0 3.0747 -1.6999 1.6885 C 0 0 0 0 0 0 4.2088 -0.8993 1.8869 C 0 0 0 0 0 0 4.2396 0.4341 1.4234 C 0 0 0 0 0 0 3.1290 0.9849 0.7175 C 0 0 0 0 0 0 3.1842 2.3868 0.1423 C 0 0 0 0 0 0 2.1320 3.0651 0.1039 O 0 0 0 0 0 0 5.7266 1.3675 1.8578 S 0 0 0 0 0 0 5.3690 2.6468 2.4873 O 0 0 0 0 0 0 6.6752 0.4692 2.5404 O 0 0 0 0 0 0 6.4635 1.7364 0.3514 N 0 0 0 0 0 0 6.9468 0.8597 -0.5400 C 0 0 0 0 0 0 8.0129 -0.0016 -0.2053 C 0 0 0 0 0 0 8.5095 -0.9168 -1.1537 C 0 0 0 0 0 0 7.9457 -0.9709 -2.4426 C 0 0 0 0 0 0 6.8877 -0.1072 -2.7838 C 0 0 0 0 0 0 6.3923 0.8085 -1.8356 C 0 0 0 0 0 0 8.5543 -2.0935 -3.6031 Cl 0 0 0 0 0 0 -5.6774 3.2490 7.9243 H 0 0 0 0 0 0 -3.5116 3.2083 6.6949 H 0 0 0 0 0 0 -3.4877 2.9605 4.2243 H 0 0 0 0 0 0 -7.8002 2.7974 4.2005 H 0 0 0 0 0 0 -7.8209 3.0450 6.6734 H 0 0 0 0 0 0 -5.4526 3.7028 2.0963 H 0 0 0 0 0 0 -6.6067 2.3790 2.1834 H 0 0 0 0 0 0 -3.4716 1.0605 -1.5768 H 0 0 0 0 0 0 -3.0143 -0.5367 -1.0468 H 0 0 0 0 0 0 -1.2972 1.9930 -0.8883 H 0 0 0 0 0 0 -1.0520 0.6580 -1.9862 H 0 0 0 0 0 0 -0.5736 -0.8595 -0.1261 H 0 0 0 0 0 0 -0.4943 -0.0482 2.2219 H 0 0 0 0 0 0 -0.9471 1.5561 1.7078 H 0 0 0 0 0 0 -2.8947 0.3256 2.6048 H 0 0 0 0 0 0 -2.6674 -0.9589 1.4609 H 0 0 0 0 0 0 0.9977 1.6576 -0.2064 H 0 0 0 0 0 0 1.0883 -1.7904 0.9055 H 0 0 0 0 0 0 3.0565 -2.7170 2.0492 H 0 0 0 0 0 0 5.0576 -1.3061 2.4152 H 0 0 0 0 0 0 5.7213 2.3328 -0.0738 H 0 0 0 0 0 0 8.4525 0.0406 0.7807 H 0 0 0 0 0 0 9.3232 -1.5752 -0.8910 H 0 0 0 0 0 0 6.4524 -0.1439 -3.7709 H 0 0 0 0 0 0 5.5771 1.4681 -2.1037 H 0 0 0 0 0 0 4.2401 2.8016 -0.3856 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 17 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 62 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC04047295 > -20.5499 > 7.04829e-05 > 1 $$$$ ZINC04048567 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 3.5242 -16.6611 4.4125 C 0 0 0 0 0 0 3.9550 -15.4105 3.9317 C 0 0 0 0 0 0 4.2012 -14.3552 4.8309 C 0 0 0 0 0 0 4.0106 -14.5452 6.2191 C 0 0 0 0 0 0 3.5901 -15.8058 6.6955 C 0 0 0 0 0 0 3.3450 -16.8594 5.7942 C 0 0 0 0 0 0 4.2549 -13.4176 7.2117 C 0 0 0 0 0 0 3.8816 -12.0773 6.7498 N 0 0 0 0 0 0 5.0283 -11.2201 6.4211 C 0 0 0 0 0 0 5.1680 -9.9748 7.2815 C 0 0 0 0 0 0 5.2869 -8.7083 6.6691 C 0 0 0 0 0 0 5.3879 -7.5477 7.4597 C 0 0 0 0 0 0 5.3764 -7.6479 8.8636 C 0 0 0 0 0 0 5.2679 -8.9094 9.4786 C 0 0 0 0 0 0 5.1650 -10.0718 8.6904 C 0 0 0 0 0 0 2.5866 -11.6808 6.5840 C 0 0 0 0 0 0 1.4835 -12.5742 6.5584 C 0 0 0 0 0 0 0.1737 -12.0839 6.3650 C 0 0 0 0 0 0 -0.0160 -10.6967 6.2107 C 0 0 0 0 0 0 1.1007 -9.8341 6.2543 C 0 0 0 0 0 0 0.9751 -8.4486 6.1178 N 0 0 0 0 0 0 -0.1951 -7.9490 5.9405 C 0 0 0 0 0 0 -1.4808 -8.7858 5.8687 C 0 0 0 0 0 0 -1.2903 -10.1115 6.0142 N 0 0 0 0 0 0 -2.5929 -8.3035 5.6895 O 0 0 0 0 0 0 -0.3369 -6.4402 5.7805 C 0 0 0 0 0 0 0.0756 -5.9585 4.3775 C 0 0 0 0 0 0 -0.0440 -4.4366 4.2128 C 0 0 0 0 0 0 0.4031 -3.9712 2.8201 C 0 0 0 0 0 0 0.2894 -2.5274 2.6909 N 0 0 0 0 0 0 0.8400 -1.8308 1.6365 C 0 0 0 0 0 0 1.4882 -2.3107 0.7091 O 0 0 0 0 0 0 0.5523 -0.5407 1.7898 O 0 0 0 0 0 0 1.0169 0.3870 0.8224 C 0 0 0 0 0 0 0.6057 1.8076 1.1574 C 0 0 0 0 0 0 -0.7379 2.1020 1.4717 C 0 0 0 0 0 0 -1.1229 3.4244 1.7677 C 0 0 0 0 0 0 -0.1661 4.4577 1.7461 C 0 0 0 0 0 0 1.1748 4.1687 1.4267 C 0 0 0 0 0 0 1.5598 2.8462 1.1305 C 0 0 0 0 0 0 3.3434 -17.4734 3.7217 H 0 0 0 0 0 0 4.1051 -15.2677 2.8702 H 0 0 0 0 0 0 4.5430 -13.4099 4.4352 H 0 0 0 0 0 0 3.4572 -15.9820 7.7541 H 0 0 0 0 0 0 3.0279 -17.8262 6.1609 H 0 0 0 0 0 0 5.3028 -13.4550 7.5122 H 0 0 0 0 0 0 3.6928 -13.6239 8.1237 H 0 0 0 0 0 0 5.9692 -11.7696 6.4712 H 0 0 0 0 0 0 4.9286 -10.9194 5.3769 H 0 0 0 0 0 0 5.3040 -8.6101 5.5921 H 0 0 0 0 0 0 5.4810 -6.5774 6.9912 H 0 0 0 0 0 0 5.4599 -6.7560 9.4695 H 0 0 0 0 0 0 5.2691 -8.9814 10.5575 H 0 0 0 0 0 0 5.0877 -11.0311 9.1813 H 0 0 0 0 0 0 1.6125 -13.6419 6.6626 H 0 0 0 0 0 0 -0.6634 -12.7665 6.3346 H 0 0 0 0 0 0 -2.1141 -10.6907 5.9712 H 0 0 0 0 0 0 0.2832 -5.9534 6.5341 H 0 0 0 0 0 0 -1.3605 -6.1300 5.9954 H 0 0 0 0 0 0 -0.5440 -6.4494 3.6249 H 0 0 0 0 0 0 1.1047 -6.2598 4.1744 H 0 0 0 0 0 0 0.5609 -3.9393 4.9728 H 0 0 0 0 0 0 -1.0771 -4.1314 4.3874 H 0 0 0 0 0 0 -0.2038 -4.4422 2.0448 H 0 0 0 0 0 0 1.4376 -4.2699 2.6379 H 0 0 0 0 0 0 -0.2192 -1.9792 3.3670 H 0 0 0 0 0 0 0.6153 0.1284 -0.1585 H 0 0 0 0 0 0 2.1042 0.3283 0.7529 H 0 0 0 0 0 0 -1.4747 1.3118 1.4864 H 0 0 0 0 0 0 -2.1523 3.6469 2.0095 H 0 0 0 0 0 0 -0.4613 5.4726 1.9718 H 0 0 0 0 0 0 1.9077 4.9627 1.4069 H 0 0 0 0 0 0 2.5898 2.6328 0.8832 H 0 0 0 0 0 0 2.3234 -10.3597 6.4333 N 0 3 0 0 0 0 3.0976 -9.6913 6.4970 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 16 17 2 0 0 0 16 74 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 74 2 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 74 75 1 0 0 0 M CHG 1 74 1 M END > ZINC04048567 > 19.5181 > 5.34932e-05 > 1 $$$$ ZINC04048567 3D Structure written by MMmdl. 75 79 0 0 1 0 999 V2000 3.5816 -16.6108 4.3528 C 0 0 0 0 0 0 4.0267 -15.3583 3.8903 C 0 0 0 0 0 0 4.2596 -14.3111 4.8024 C 0 0 0 0 0 0 4.0412 -14.5112 6.1850 C 0 0 0 0 0 0 3.6070 -15.7739 6.6433 C 0 0 0 0 0 0 3.3751 -16.8193 5.7291 C 0 0 0 0 0 0 4.2697 -13.3920 7.1904 C 0 0 0 0 0 0 3.8902 -12.0500 6.7367 N 0 0 0 0 0 0 5.0350 -11.1841 6.4220 C 0 0 0 0 0 0 5.1353 -9.9199 7.2600 C 0 0 0 0 0 0 5.2585 -8.6649 6.6253 C 0 0 0 0 0 0 5.3197 -7.4872 7.3944 C 0 0 0 0 0 0 5.2639 -7.5588 8.7990 C 0 0 0 0 0 0 5.1515 -8.8088 9.4364 C 0 0 0 0 0 0 5.0887 -9.9883 8.6699 C 0 0 0 0 0 0 2.5922 -11.6643 6.5616 C 0 0 0 0 0 0 1.4992 -12.5658 6.5339 C 0 0 0 0 0 0 0.1890 -12.0815 6.3345 C 0 0 0 0 0 0 -0.0381 -10.7020 6.1746 C 0 0 0 0 0 0 1.0870 -9.8375 6.2227 C 0 0 0 0 0 0 0.9819 -8.5011 6.0908 N 0 0 0 0 0 0 -0.2668 -8.0110 5.9059 C 0 0 0 0 0 0 -1.4004 -8.8649 5.8439 C 0 0 0 0 0 0 -1.2778 -10.2035 5.9828 N 0 0 0 0 0 0 -2.6500 -8.3765 5.6282 O 0 0 0 0 0 0 -0.3648 -6.5014 5.7535 C 0 0 0 0 0 0 -0.0095 -6.0401 4.3316 C 0 0 0 0 0 0 -0.0841 -4.5158 4.1617 C 0 0 0 0 0 0 0.3119 -4.0749 2.7458 C 0 0 0 0 0 0 0.2427 -2.6289 2.6100 N 0 0 0 0 0 0 0.7265 -1.9652 1.5028 C 0 0 0 0 0 0 1.2686 -2.4808 0.5279 O 0 0 0 0 0 0 0.5089 -0.6629 1.6658 O 0 0 0 0 0 0 0.9267 0.2363 0.6513 C 0 0 0 0 0 0 0.6083 1.6756 1.0063 C 0 0 0 0 0 0 -0.6963 2.0353 1.4052 C 0 0 0 0 0 0 -0.9965 3.3750 1.7209 C 0 0 0 0 0 0 0.0062 4.3602 1.6347 C 0 0 0 0 0 0 1.3083 4.0059 1.2311 C 0 0 0 0 0 0 1.6085 2.6660 0.9153 C 0 0 0 0 0 0 3.4099 -17.4167 3.6522 H 0 0 0 0 0 0 4.1970 -15.2081 2.8329 H 0 0 0 0 0 0 4.6127 -13.3645 4.4205 H 0 0 0 0 0 0 3.4522 -15.9583 7.6976 H 0 0 0 0 0 0 3.0462 -17.7874 6.0818 H 0 0 0 0 0 0 5.3152 -13.4263 7.4994 H 0 0 0 0 0 0 3.7018 -13.6111 8.0959 H 0 0 0 0 0 0 5.9818 -11.7184 6.5101 H 0 0 0 0 0 0 4.9608 -10.9061 5.3695 H 0 0 0 0 0 0 5.3103 -8.5884 5.5476 H 0 0 0 0 0 0 5.4168 -6.5256 6.9092 H 0 0 0 0 0 0 5.3173 -6.6539 9.3887 H 0 0 0 0 0 0 5.1196 -8.8587 10.5162 H 0 0 0 0 0 0 5.0083 -10.9383 9.1783 H 0 0 0 0 0 0 1.6295 -13.6335 6.6406 H 0 0 0 0 0 0 -0.6498 -12.7620 6.3005 H 0 0 0 0 0 0 -2.6822 -7.4568 5.4176 H 0 0 0 0 0 0 0.3149 -6.0378 6.4703 H 0 0 0 0 0 0 -1.3614 -6.1568 6.0294 H 0 0 0 0 0 0 -0.6768 -6.5182 3.6130 H 0 0 0 0 0 0 0.9984 -6.3785 4.0857 H 0 0 0 0 0 0 0.5751 -4.0364 4.8874 H 0 0 0 0 0 0 -1.0954 -4.1711 4.3832 H 0 0 0 0 0 0 -0.3463 -4.5299 2.0032 H 0 0 0 0 0 0 1.3260 -4.4093 2.5165 H 0 0 0 0 0 0 -0.1757 -2.0524 3.3233 H 0 0 0 0 0 0 0.4295 -0.0110 -0.2879 H 0 0 0 0 0 0 2.0002 0.1292 0.4872 H 0 0 0 0 0 0 -1.4683 1.2821 1.4694 H 0 0 0 0 0 0 -1.9962 3.6479 2.0270 H 0 0 0 0 0 0 -0.2239 5.3884 1.8752 H 0 0 0 0 0 0 2.0762 4.7631 1.1618 H 0 0 0 0 0 0 2.6089 2.4026 0.6033 H 0 0 0 0 0 0 2.3151 -10.3491 6.4057 N 0 3 0 0 0 0 3.0720 -9.6637 6.4681 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 16 17 2 0 0 0 16 74 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 74 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 28 29 1 0 0 0 28 62 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 30 66 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 39 2 0 0 0 38 71 1 0 0 0 39 40 1 0 0 0 39 72 1 0 0 0 40 73 1 0 0 0 74 75 1 0 0 0 M CHG 1 74 1 M END > ZINC04048567 > 2.25828 > 4.9358e-05 > 1 $$$$ ZINC04048567 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 3.4088 -15.9802 3.8061 C 0 0 0 0 0 0 3.4651 -16.4216 5.1418 C 0 0 0 0 0 0 3.7384 -15.5053 6.1761 C 0 0 0 0 0 0 3.9538 -14.1423 5.8826 C 0 0 0 0 0 0 3.9026 -13.7064 4.5391 C 0 0 0 0 0 0 3.6282 -14.6225 3.5052 C 0 0 0 0 0 0 4.2530 -13.1748 7.0214 C 0 0 0 0 0 0 3.9155 -11.7704 6.7782 N 0 0 0 0 0 0 5.0990 -10.9108 6.6805 C 0 0 0 0 0 0 5.7026 -10.5495 8.0276 C 0 0 0 0 0 0 4.9660 -9.7760 8.9488 C 0 0 0 0 0 0 5.5203 -9.4457 10.2006 C 0 0 0 0 0 0 6.8148 -9.8875 10.5360 C 0 0 0 0 0 0 7.5546 -10.6586 9.6185 C 0 0 0 0 0 0 7.0000 -10.9889 8.3662 C 0 0 0 0 0 0 2.6392 -11.3056 6.7001 C 0 0 0 0 0 0 1.5289 -12.1546 6.8651 C 0 0 0 0 0 0 0.2402 -11.6089 6.7712 C 0 0 0 0 0 0 0.0711 -10.2358 6.5229 C 0 0 0 0 0 0 1.2471 -9.4374 6.3697 C 0 0 0 0 0 0 2.4746 -9.9895 6.4602 N 0 0 0 0 0 0 1.1177 -8.1087 6.1325 N 0 0 0 0 0 0 -0.1224 -7.5843 6.0514 C 0 0 0 0 0 0 -1.2758 -8.3899 6.1940 C 0 0 0 0 0 0 -1.1738 -9.7096 6.4334 N 0 0 0 0 0 0 -2.5252 -7.8654 6.0749 O 0 0 0 0 0 0 -0.1892 -6.0902 5.7836 C 0 0 0 0 0 0 -0.0589 -5.7619 4.2882 C 0 0 0 0 0 0 -0.1116 -4.2537 4.0049 C 0 0 0 0 0 0 0.0099 -3.9385 2.5076 C 0 0 0 0 0 0 -0.0396 -2.5033 2.2763 N 0 0 0 0 0 0 -0.1071 -1.9541 1.0141 C 0 0 0 0 0 0 -0.1449 -2.5710 -0.0480 O 0 0 0 0 0 0 -0.1248 -0.6283 1.1343 O 0 0 0 0 0 0 -0.1977 0.1657 -0.0386 C 0 0 0 0 0 0 -0.2028 1.6484 0.2802 C 0 0 0 0 0 0 -1.1595 2.4974 -0.3143 C 0 0 0 0 0 0 -1.1549 3.8774 -0.0301 C 0 0 0 0 0 0 -0.1909 4.4135 0.8457 C 0 0 0 0 0 0 0.7699 3.5698 1.4363 C 0 0 0 0 0 0 0.7653 2.1900 1.1521 C 0 0 0 0 0 0 3.1980 -16.6824 3.0124 H 0 0 0 0 0 0 3.2984 -17.4639 5.3728 H 0 0 0 0 0 0 3.7805 -15.8542 7.1979 H 0 0 0 0 0 0 4.0667 -12.6670 4.2931 H 0 0 0 0 0 0 3.5851 -14.2820 2.4807 H 0 0 0 0 0 0 5.3112 -13.2737 7.2663 H 0 0 0 0 0 0 3.7229 -13.5017 7.9166 H 0 0 0 0 0 0 5.8499 -11.4130 6.0697 H 0 0 0 0 0 0 4.8810 -9.9869 6.1439 H 0 0 0 0 0 0 3.9728 -9.4344 8.6919 H 0 0 0 0 0 0 4.9513 -8.8525 10.9016 H 0 0 0 0 0 0 7.2402 -9.6332 11.4959 H 0 0 0 0 0 0 8.5483 -10.9958 9.8754 H 0 0 0 0 0 0 7.5748 -11.5807 7.6687 H 0 0 0 0 0 0 1.6320 -13.2127 7.0475 H 0 0 0 0 0 0 -0.6237 -12.2458 6.8891 H 0 0 0 0 0 0 -2.5206 -6.9881 5.7311 H 0 0 0 0 0 0 0.6182 -5.6077 6.3367 H 0 0 0 0 0 0 -1.1124 -5.6783 6.1906 H 0 0 0 0 0 0 -0.8508 -6.2665 3.7329 H 0 0 0 0 0 0 0.8827 -6.1679 3.9137 H 0 0 0 0 0 0 0.6935 -3.7571 4.5489 H 0 0 0 0 0 0 -1.0471 -3.8438 4.3883 H 0 0 0 0 0 0 -0.7961 -4.4225 1.9521 H 0 0 0 0 0 0 0.9480 -4.3297 2.1092 H 0 0 0 0 0 0 -0.0118 -1.8511 3.0439 H 0 0 0 0 0 0 -1.0991 -0.0911 -0.5972 H 0 0 0 0 0 0 0.6554 -0.0505 -0.6834 H 0 0 0 0 0 0 -1.9005 2.0929 -0.9888 H 0 0 0 0 0 0 -1.8906 4.5251 -0.4849 H 0 0 0 0 0 0 -0.1874 5.4720 1.0633 H 0 0 0 0 0 0 1.5111 3.9809 2.1065 H 0 0 0 0 0 0 1.5044 1.5449 1.6051 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 49 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 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 55 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 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 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 67 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 72 1 0 0 0 40 41 1 0 0 0 40 73 1 0 0 0 41 74 1 0 0 0 M END > ZINC04048567 > -30.3757 > 8.18995e-05 > 1 $$$$ ZINC04048578 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -3.1115 -3.6092 14.4935 C 0 0 0 0 0 0 -3.1242 -4.9267 14.9895 C 0 0 0 0 0 0 -3.3349 -6.0083 14.1121 C 0 0 0 0 0 0 -3.5310 -5.7807 12.7337 C 0 0 0 0 0 0 -3.5235 -4.4553 12.2426 C 0 0 0 0 0 0 -3.3117 -3.3740 13.1199 C 0 0 0 0 0 0 -3.7635 -6.9707 11.8100 C 0 0 0 0 0 0 -3.4369 -6.7652 10.3973 N 0 0 0 0 0 0 -4.6225 -6.7633 9.5351 C 0 0 0 0 0 0 -5.1574 -8.1530 9.2306 C 0 0 0 0 0 0 -4.3704 -9.0703 8.5035 C 0 0 0 0 0 0 -4.8607 -10.3608 8.2249 C 0 0 0 0 0 0 -6.1414 -10.7389 8.6723 C 0 0 0 0 0 0 -6.9313 -9.8256 9.3974 C 0 0 0 0 0 0 -6.4408 -8.5347 9.6759 C 0 0 0 0 0 0 -2.1657 -6.6413 9.9280 C 0 0 0 0 0 0 -1.0454 -6.7097 10.7885 C 0 0 0 0 0 0 0.2466 -6.5754 10.2548 C 0 0 0 0 0 0 0.3775 -6.3824 8.8708 C 0 0 0 0 0 0 -0.7860 -6.3269 8.0725 C 0 0 0 0 0 0 -2.0157 -6.4520 8.5976 N 0 0 0 0 0 0 -0.6961 -6.1376 6.6851 N 0 0 0 0 0 0 0.4588 -6.0116 6.1459 C 0 0 0 0 0 0 1.7817 -6.0482 6.9198 C 0 0 0 0 0 0 1.6389 -6.2382 8.2436 N 0 0 0 0 0 0 2.8794 -5.9092 6.3872 O 0 0 0 0 0 0 0.5495 -5.8033 4.6400 C 0 0 0 0 0 0 0.3793 -4.3273 4.2405 C 0 0 0 0 0 0 0.4559 -4.1241 2.7215 C 0 0 0 0 0 0 0.2897 -2.7205 2.3789 N 0 0 0 0 0 0 0.3239 -2.2624 1.0798 C 0 0 0 0 0 0 0.4926 -2.9439 0.0710 O 0 0 0 0 0 0 0.1429 -0.9434 1.0951 O 0 0 0 0 0 0 0.1316 -0.2385 -0.1354 C 0 0 0 0 0 0 -0.0725 1.2508 0.0656 C 0 0 0 0 0 0 -1.0226 1.9464 -0.7110 C 0 0 0 0 0 0 -1.2018 3.3328 -0.5357 C 0 0 0 0 0 0 -0.4281 4.0291 0.4133 C 0 0 0 0 0 0 0.5261 3.3392 1.1860 C 0 0 0 0 0 0 0.7051 1.9529 1.0107 C 0 0 0 0 0 0 -2.9497 -2.7791 15.1659 H 0 0 0 0 0 0 -2.9730 -5.1075 16.0440 H 0 0 0 0 0 0 -3.3448 -7.0157 14.5026 H 0 0 0 0 0 0 -3.6738 -4.2595 11.1905 H 0 0 0 0 0 0 -3.3027 -2.3637 12.7372 H 0 0 0 0 0 0 -4.8067 -7.2703 11.9177 H 0 0 0 0 0 0 -3.1855 -7.8216 12.1719 H 0 0 0 0 0 0 -5.4036 -6.1708 10.0123 H 0 0 0 0 0 0 -4.4309 -6.2553 8.5896 H 0 0 0 0 0 0 -3.3879 -8.7797 8.1577 H 0 0 0 0 0 0 -4.2535 -11.0582 7.6664 H 0 0 0 0 0 0 -6.5179 -11.7285 8.4573 H 0 0 0 0 0 0 -7.9146 -10.1154 9.7386 H 0 0 0 0 0 0 -7.0537 -7.8404 10.2321 H 0 0 0 0 0 0 -1.1509 -6.8494 11.8528 H 0 0 0 0 0 0 1.1123 -6.6198 10.8988 H 0 0 0 0 0 0 2.4744 -6.2702 8.8044 H 0 0 0 0 0 0 -0.2226 -6.4055 4.1599 H 0 0 0 0 0 0 1.5000 -6.1869 4.2668 H 0 0 0 0 0 0 1.1517 -3.7290 4.7271 H 0 0 0 0 0 0 -0.5802 -3.9604 4.6099 H 0 0 0 0 0 0 -0.3180 -4.7084 2.2197 H 0 0 0 0 0 0 1.4166 -4.4745 2.3389 H 0 0 0 0 0 0 0.1340 -2.0259 3.0924 H 0 0 0 0 0 0 -0.6604 -0.6332 -0.7738 H 0 0 0 0 0 0 1.0766 -0.3943 -0.6579 H 0 0 0 0 0 0 -1.6180 1.4185 -1.4420 H 0 0 0 0 0 0 -1.9324 3.8626 -1.1299 H 0 0 0 0 0 0 -0.5657 5.0925 0.5475 H 0 0 0 0 0 0 1.1212 3.8729 1.9129 H 0 0 0 0 0 0 1.4387 1.4258 1.6037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 18 19 1 0 0 0 18 56 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 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 26 2 0 0 0 25 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 M END > ZINC04048578 > -36.8977 > 8.21065e-05 > 1 $$$$ ZINC04048578 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -3.4732 -5.3373 15.3604 C 0 0 0 0 0 0 -3.2517 -4.3713 14.3612 C 0 0 0 0 0 0 -3.5370 -4.6699 13.0150 C 0 0 0 0 0 0 -4.0408 -5.9427 12.6605 C 0 0 0 0 0 0 -4.2722 -6.9026 13.6695 C 0 0 0 0 0 0 -3.9863 -6.6013 15.0148 C 0 0 0 0 0 0 -4.3440 -6.2979 11.2118 C 0 0 0 0 0 0 -3.4262 -5.7363 10.2161 N 0 0 0 0 0 0 -4.0004 -4.6233 9.4386 C 0 0 0 0 0 0 -3.9308 -4.7706 7.9251 C 0 0 0 0 0 0 -3.2156 -3.8234 7.1588 C 0 0 0 0 0 0 -3.0622 -4.0064 5.7712 C 0 0 0 0 0 0 -3.6347 -5.1267 5.1413 C 0 0 0 0 0 0 -4.3705 -6.0597 5.8967 C 0 0 0 0 0 0 -4.5192 -5.8838 7.2864 C 0 0 0 0 0 0 -2.1362 -6.1673 10.0815 C 0 0 0 0 0 0 -1.4467 -6.9574 11.0405 C 0 0 0 0 0 0 -0.1130 -7.3660 10.8041 C 0 0 0 0 0 0 0.5109 -6.9894 9.5970 C 0 0 0 0 0 0 -0.2077 -6.2083 8.6699 C 0 0 0 0 0 0 0.3298 -5.8228 7.4445 N 0 0 0 0 0 0 1.5166 -6.2023 7.1368 C 0 0 0 0 0 0 2.4037 -7.0422 8.0654 C 0 0 0 0 0 0 1.8309 -7.3685 9.2432 N 0 0 0 0 0 0 3.5387 -7.3954 7.7676 O 0 0 0 0 0 0 2.1093 -5.8407 5.7753 C 0 0 0 0 0 0 1.2898 -4.7925 4.9894 C 0 0 0 0 0 0 1.7924 -4.5791 3.5524 C 0 0 0 0 0 0 1.0386 -3.5363 2.8658 N 0 0 0 0 0 0 -0.2746 -3.6711 2.4614 C 0 0 0 0 0 0 -1.0068 -4.6392 2.6603 O 0 0 0 0 0 0 -0.6328 -2.5575 1.8281 O 0 0 0 0 0 0 -1.9443 -2.4594 1.2957 C 0 0 0 0 0 0 -2.2047 -1.1062 0.6621 C 0 0 0 0 0 0 -2.8745 -1.0247 -0.5766 C 0 0 0 0 0 0 -3.1340 0.2311 -1.1601 C 0 0 0 0 0 0 -2.7293 1.4100 -0.5045 C 0 0 0 0 0 0 -2.0667 1.3335 0.7358 C 0 0 0 0 0 0 -1.8074 0.0778 1.3195 C 0 0 0 0 0 0 -3.2615 -5.1042 16.3951 H 0 0 0 0 0 0 -2.8707 -3.3966 14.6340 H 0 0 0 0 0 0 -3.3687 -3.9053 12.2708 H 0 0 0 0 0 0 -4.6760 -7.8758 13.4261 H 0 0 0 0 0 0 -4.1689 -7.3361 15.7872 H 0 0 0 0 0 0 -5.3771 -6.0147 11.0069 H 0 0 0 0 0 0 -4.3242 -7.3837 11.1056 H 0 0 0 0 0 0 -5.0432 -4.4426 9.7012 H 0 0 0 0 0 0 -3.4701 -3.7145 9.7265 H 0 0 0 0 0 0 -2.7593 -2.9609 7.6251 H 0 0 0 0 0 0 -2.4996 -3.2940 5.1834 H 0 0 0 0 0 0 -3.5067 -5.2676 4.0760 H 0 0 0 0 0 0 -4.8135 -6.9146 5.4049 H 0 0 0 0 0 0 -5.0755 -6.6174 7.8520 H 0 0 0 0 0 0 -1.9089 -7.2536 11.9711 H 0 0 0 0 0 0 0.4102 -7.9640 11.5363 H 0 0 0 0 0 0 2.3865 -7.9225 9.8756 H 0 0 0 0 0 0 2.1885 -6.7579 5.1905 H 0 0 0 0 0 0 3.1282 -5.4764 5.9147 H 0 0 0 0 0 0 1.2984 -3.8441 5.5286 H 0 0 0 0 0 0 0.2468 -5.1102 4.9410 H 0 0 0 0 0 0 1.7215 -5.5079 2.9827 H 0 0 0 0 0 0 2.8452 -4.2943 3.5587 H 0 0 0 0 0 0 1.4939 -2.6782 2.5924 H 0 0 0 0 0 0 -2.6778 -2.6187 2.0875 H 0 0 0 0 0 0 -2.0933 -3.2448 0.5530 H 0 0 0 0 0 0 -3.1897 -1.9242 -1.0858 H 0 0 0 0 0 0 -3.6435 0.2908 -2.1113 H 0 0 0 0 0 0 -2.9276 2.3730 -0.9534 H 0 0 0 0 0 0 -1.7572 2.2387 1.2382 H 0 0 0 0 0 0 -1.2993 0.0242 2.2713 H 0 0 0 0 0 0 -1.4622 -5.8405 8.9565 N 0 3 0 0 0 0 -1.9532 -5.3139 8.2245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 71 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 71 2 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 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 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04048578 > 14.7647 > 9.18649e-05 > 1 $$$$ ZINC04048578 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -3.1024 -3.6223 14.4718 C 0 0 0 0 0 0 -3.1240 -4.9461 14.9506 C 0 0 0 0 0 0 -3.3626 -6.0131 14.0626 C 0 0 0 0 0 0 -3.5777 -5.7644 12.6906 C 0 0 0 0 0 0 -3.5613 -4.4328 12.2170 C 0 0 0 0 0 0 -3.3217 -3.3662 13.1049 C 0 0 0 0 0 0 -3.8391 -6.9378 11.7541 C 0 0 0 0 0 0 -3.4947 -6.7263 10.3462 N 0 0 0 0 0 0 -4.6719 -6.6880 9.4734 C 0 0 0 0 0 0 -5.2326 -8.0620 9.1459 C 0 0 0 0 0 0 -4.4648 -8.9803 8.3996 C 0 0 0 0 0 0 -4.9793 -10.2567 8.1006 C 0 0 0 0 0 0 -6.2649 -10.6198 8.5466 C 0 0 0 0 0 0 -7.0355 -9.7055 9.2908 C 0 0 0 0 0 0 -6.5208 -8.4286 9.5898 C 0 0 0 0 0 0 -2.2164 -6.6286 9.8906 C 0 0 0 0 0 0 -1.1105 -6.7416 10.7536 C 0 0 0 0 0 0 0.1806 -6.6309 10.2167 C 0 0 0 0 0 0 0.3564 -6.4177 8.8386 C 0 0 0 0 0 0 -0.8155 -6.3168 8.0260 C 0 0 0 0 0 0 -2.0455 -6.4211 8.5698 N 0 0 0 0 0 0 -0.6794 -6.1144 6.6922 N 0 0 0 0 0 0 0.5631 -6.0183 6.1761 C 0 0 0 0 0 0 1.7124 -6.1093 6.9954 C 0 0 0 0 0 0 1.6034 -6.3120 8.3208 N 0 0 0 0 0 0 2.9641 -5.9769 6.4796 O 0 0 0 0 0 0 0.6354 -5.7900 4.6760 C 0 0 0 0 0 0 0.4402 -4.3121 4.3059 C 0 0 0 0 0 0 0.5179 -4.0722 2.7921 C 0 0 0 0 0 0 0.3340 -2.6630 2.4811 N 0 0 0 0 0 0 0.5966 -2.1336 1.2360 C 0 0 0 0 0 0 1.0224 -2.7468 0.2598 O 0 0 0 0 0 0 0.3107 -0.8338 1.2637 O 0 0 0 0 0 0 0.5042 -0.0634 0.0887 C 0 0 0 0 0 0 0.1281 1.3913 0.2954 C 0 0 0 0 0 0 -1.1020 1.7282 0.8988 C 0 0 0 0 0 0 -1.4575 3.0798 1.0763 C 0 0 0 0 0 0 -0.5861 4.0993 0.6464 C 0 0 0 0 0 0 0.6397 3.7669 0.0375 C 0 0 0 0 0 0 0.9953 2.4152 -0.1399 C 0 0 0 0 0 0 -2.9182 -2.8036 15.1523 H 0 0 0 0 0 0 -2.9575 -5.1429 15.9999 H 0 0 0 0 0 0 -3.3784 -7.0254 14.4402 H 0 0 0 0 0 0 -3.7258 -4.2212 11.1702 H 0 0 0 0 0 0 -3.3052 -2.3509 12.7357 H 0 0 0 0 0 0 -4.8916 -7.2067 11.8512 H 0 0 0 0 0 0 -3.2896 -7.8095 12.1113 H 0 0 0 0 0 0 -5.4453 -6.0852 9.9505 H 0 0 0 0 0 0 -4.4601 -6.1722 8.5364 H 0 0 0 0 0 0 -3.4785 -8.7024 8.0548 H 0 0 0 0 0 0 -4.3867 -10.9553 7.5280 H 0 0 0 0 0 0 -6.6597 -11.5987 8.3163 H 0 0 0 0 0 0 -8.0224 -9.9838 9.6312 H 0 0 0 0 0 0 -7.1191 -7.7337 10.1610 H 0 0 0 0 0 0 -1.2188 -6.8970 11.8155 H 0 0 0 0 0 0 1.0412 -6.7093 10.8641 H 0 0 0 0 0 0 2.9638 -5.7015 5.5786 H 0 0 0 0 0 0 -0.1398 -6.3923 4.1996 H 0 0 0 0 0 0 1.5810 -6.1634 4.2839 H 0 0 0 0 0 0 1.1951 -3.7091 4.8127 H 0 0 0 0 0 0 -0.5280 -3.9763 4.6818 H 0 0 0 0 0 0 -0.2488 -4.6507 2.2734 H 0 0 0 0 0 0 1.4831 -4.4067 2.4059 H 0 0 0 0 0 0 -0.0212 -2.0199 3.1717 H 0 0 0 0 0 0 -0.1025 -0.4696 -0.7220 H 0 0 0 0 0 0 1.5478 -0.1299 -0.2229 H 0 0 0 0 0 0 -1.7732 0.9479 1.2281 H 0 0 0 0 0 0 -2.3990 3.3340 1.5416 H 0 0 0 0 0 0 -0.8586 5.1361 0.7824 H 0 0 0 0 0 0 1.3072 4.5493 -0.2942 H 0 0 0 0 0 0 1.9362 2.1673 -0.6096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 48 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 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 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 55 1 0 0 0 18 19 1 0 0 0 18 56 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 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 39 2 0 0 0 38 69 1 0 0 0 39 40 1 0 0 0 39 70 1 0 0 0 40 71 1 0 0 0 M END > ZINC04048578 > -31.4175 > 7.30225e-05 > 1 $$$$ ZINC04048578 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -3.0115 -4.1150 15.2558 C 0 0 0 0 0 0 -3.4685 -3.6705 14.0012 C 0 0 0 0 0 0 -3.7552 -4.6010 12.9841 C 0 0 0 0 0 0 -3.5790 -5.9847 13.2165 C 0 0 0 0 0 0 -3.1326 -6.4244 14.4815 C 0 0 0 0 0 0 -2.8468 -5.4917 15.4968 C 0 0 0 0 0 0 -3.8662 -7.0104 12.1298 C 0 0 0 0 0 0 -3.4991 -6.6058 10.7687 N 0 0 0 0 0 0 -4.6502 -6.2772 9.9165 C 0 0 0 0 0 0 -4.8016 -7.1439 8.6770 C 0 0 0 0 0 0 -4.9271 -6.5383 7.4078 C 0 0 0 0 0 0 -5.0343 -7.3353 6.2523 C 0 0 0 0 0 0 -5.0224 -8.7387 6.3601 C 0 0 0 0 0 0 -4.9081 -9.3467 7.6245 C 0 0 0 0 0 0 -4.7993 -8.5523 8.7820 C 0 0 0 0 0 0 -2.2038 -6.4867 10.3531 C 0 0 0 0 0 0 -1.0920 -6.4781 11.2318 C 0 0 0 0 0 0 0.2145 -6.3411 10.7165 C 0 0 0 0 0 0 0.4188 -6.2248 9.3291 C 0 0 0 0 0 0 -0.7253 -6.2494 8.4888 C 0 0 0 0 0 0 -0.6431 -6.1559 7.1476 N 0 0 0 0 0 0 0.6018 -6.0410 6.6277 C 0 0 0 0 0 0 1.7548 -6.0031 7.4566 C 0 0 0 0 0 0 1.6544 -6.0969 8.8009 N 0 0 0 0 0 0 3.0021 -5.8584 6.9370 O 0 0 0 0 0 0 0.6751 -5.9411 5.1128 C 0 0 0 0 0 0 0.4212 -4.5118 4.6100 C 0 0 0 0 0 0 0.4459 -4.4225 3.0780 C 0 0 0 0 0 0 0.2078 -3.0595 2.6290 N 0 0 0 0 0 0 -0.0049 -2.7444 1.3036 C 0 0 0 0 0 0 -0.0320 -3.5377 0.3663 O 0 0 0 0 0 0 -0.1787 -1.4290 1.2077 O 0 0 0 0 0 0 -0.4197 -0.8591 -0.0690 C 0 0 0 0 0 0 -0.6113 0.6426 0.0122 C 0 0 0 0 0 0 -1.7439 1.2458 -0.5736 C 0 0 0 0 0 0 -1.9135 2.6431 -0.5102 C 0 0 0 0 0 0 -0.9495 3.4416 0.1354 C 0 0 0 0 0 0 0.1854 2.8432 0.7165 C 0 0 0 0 0 0 0.3550 1.4461 0.6533 C 0 0 0 0 0 0 -2.7985 -3.4000 16.0389 H 0 0 0 0 0 0 -3.6066 -2.6122 13.8263 H 0 0 0 0 0 0 -4.1163 -4.2323 12.0352 H 0 0 0 0 0 0 -3.0094 -7.4783 14.6908 H 0 0 0 0 0 0 -2.5087 -5.8300 16.4668 H 0 0 0 0 0 0 -4.9210 -7.2808 12.1935 H 0 0 0 0 0 0 -3.3262 -7.9296 12.3618 H 0 0 0 0 0 0 -5.5888 -6.3214 10.4705 H 0 0 0 0 0 0 -4.5486 -5.2351 9.6096 H 0 0 0 0 0 0 -4.9455 -5.4619 7.3035 H 0 0 0 0 0 0 -5.1328 -6.8727 5.2796 H 0 0 0 0 0 0 -5.1109 -9.3496 5.4721 H 0 0 0 0 0 0 -4.9100 -10.4253 7.7024 H 0 0 0 0 0 0 -4.7179 -9.0382 9.7436 H 0 0 0 0 0 0 -1.2038 -6.5547 12.3041 H 0 0 0 0 0 0 1.0680 -6.3238 11.3790 H 0 0 0 0 0 0 3.0293 -5.7283 6.0024 H 0 0 0 0 0 0 -0.0691 -6.6158 4.6864 H 0 0 0 0 0 0 1.6384 -6.3056 4.7560 H 0 0 0 0 0 0 1.1688 -3.8383 5.0316 H 0 0 0 0 0 0 -0.5485 -4.1691 4.9752 H 0 0 0 0 0 0 -0.3138 -5.0803 2.6499 H 0 0 0 0 0 0 1.4088 -4.7573 2.6876 H 0 0 0 0 0 0 0.2025 -2.2834 3.2723 H 0 0 0 0 0 0 -1.3047 -1.3172 -0.5136 H 0 0 0 0 0 0 0.4211 -1.0702 -0.7314 H 0 0 0 0 0 0 -2.4856 0.6403 -1.0744 H 0 0 0 0 0 0 -2.7817 3.1034 -0.9599 H 0 0 0 0 0 0 -1.0787 4.5136 0.1811 H 0 0 0 0 0 0 0.9271 3.4568 1.2074 H 0 0 0 0 0 0 1.2285 0.9900 1.0965 H 0 0 0 0 0 0 -1.9485 -6.3719 9.0293 N 0 3 0 0 0 0 -2.7211 -6.4237 8.3608 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 47 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 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 71 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 71 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 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 59 1 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 68 1 0 0 0 38 39 1 0 0 0 38 69 1 0 0 0 39 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04048578 > 1.85758 > 5.20585e-05 > 1 $$$$ ZINC04074281 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 5.9719 8.6958 -3.3062 C 0 0 0 0 0 0 5.7659 7.5957 -2.3180 N 0 3 0 0 0 0 5.7812 8.1468 -0.9298 C 0 0 0 0 0 0 4.4518 6.9392 -2.5723 C 0 0 0 0 0 0 3.1781 7.8198 -2.5328 C 0 0 0 0 0 0 1.9982 6.9895 -2.7116 N 0 0 0 0 0 0 1.4501 6.3365 -1.6647 C 0 0 0 0 0 0 0.7990 7.1200 -0.6886 C 0 0 0 0 0 0 0.2456 6.5258 0.4554 C 0 0 0 0 0 0 0.3854 5.1432 0.6523 C 0 0 0 0 0 0 1.0479 4.3444 -0.3051 C 0 0 0 0 0 0 1.5445 4.9153 -1.5132 C 0 0 0 0 0 0 2.1467 4.0426 -2.5963 C 0 0 0 0 0 0 1.6421 2.9322 -2.8556 O 0 0 0 0 0 0 1.3449 2.6289 0.1739 S 0 0 0 0 0 0 0.7368 2.3905 1.4939 O 0 0 0 0 0 0 2.7610 2.2947 -0.0402 O 0 0 0 0 0 0 0.4271 1.6956 -0.9369 N 0 0 0 0 0 0 -0.9070 1.6856 -1.0715 C 0 0 0 0 0 0 -1.7456 1.3202 0.0029 C 0 0 0 0 0 0 -3.1447 1.3174 -0.1592 C 0 0 0 0 0 0 -3.7111 1.6737 -1.3978 C 0 0 0 0 0 0 -2.8779 2.0280 -2.4756 C 0 0 0 0 0 0 -1.4790 2.0301 -2.3137 C 0 0 0 0 0 0 -5.4247 1.6742 -1.5943 Cl 0 0 0 0 0 0 6.8038 6.5149 -2.4829 C 0 0 0 0 0 0 8.1816 7.0054 -2.2536 C 0 0 0 0 0 0 9.3134 7.4177 -2.0529 C 0 0 0 0 0 0 10.6571 7.9095 -1.7984 C 0 0 0 0 0 0 11.3750 8.5660 -2.8194 C 0 0 0 0 0 0 12.6758 9.0466 -2.5701 C 0 0 0 0 0 0 13.2608 8.8716 -1.3007 C 0 0 0 0 0 0 12.5456 8.2146 -0.2805 C 0 0 0 0 0 0 11.2448 7.7335 -0.5285 C 0 0 0 0 0 0 5.2094 9.4694 -3.2163 H 0 0 0 0 0 0 6.9289 9.2010 -3.1729 H 0 0 0 0 0 0 5.9380 8.3145 -4.3282 H 0 0 0 0 0 0 5.6110 7.3587 -0.1941 H 0 0 0 0 0 0 6.7276 8.6291 -0.6838 H 0 0 0 0 0 0 5.0131 8.9053 -0.7833 H 0 0 0 0 0 0 4.3381 6.1287 -1.8492 H 0 0 0 0 0 0 4.4979 6.4689 -3.5565 H 0 0 0 0 0 0 3.1832 8.5592 -3.3337 H 0 0 0 0 0 0 3.0864 8.3618 -1.5922 H 0 0 0 0 0 0 2.2190 6.2369 -3.3814 H 0 0 0 0 0 0 0.7062 8.1877 -0.8252 H 0 0 0 0 0 0 -0.2622 7.1303 1.1924 H 0 0 0 0 0 0 0.0034 4.6937 1.5572 H 0 0 0 0 0 0 0.8910 1.9380 -1.8350 H 0 0 0 0 0 0 -1.3185 1.0360 0.9537 H 0 0 0 0 0 0 -3.7821 1.0389 0.6662 H 0 0 0 0 0 0 -3.3093 2.2973 -3.4279 H 0 0 0 0 0 0 -0.8452 2.3031 -3.1471 H 0 0 0 0 0 0 6.6255 5.6933 -1.7860 H 0 0 0 0 0 0 6.7691 6.0886 -3.4874 H 0 0 0 0 0 0 10.9372 8.7013 -3.7980 H 0 0 0 0 0 0 13.2273 9.5469 -3.3534 H 0 0 0 0 0 0 14.2601 9.2379 -1.1106 H 0 0 0 0 0 0 12.9970 8.0767 0.6917 H 0 0 0 0 0 0 10.7064 7.2267 0.2597 H 0 0 0 0 0 0 3.0837 4.5025 -3.2888 O 0 5 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 26 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 61 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 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 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 3 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 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 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M CHG 2 2 1 61 -1 M END > ZINC04074281 > -40.5408 > 9.411e-05 > 1 $$$$ ZINC04074314 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 14.3857 1.9868 -1.9404 C 0 0 0 0 0 0 13.6535 2.2360 -0.7501 O 0 0 0 0 0 0 12.3900 2.7731 -0.8675 C 0 0 0 0 0 0 11.6640 2.9689 0.3225 C 0 0 0 0 0 0 10.3649 3.5117 0.2943 C 0 0 0 0 0 0 9.7578 3.8770 -0.9266 C 0 0 0 0 0 0 10.4877 3.6800 -2.1189 C 0 0 0 0 0 0 11.7866 3.1352 -2.0963 C 0 0 0 0 0 0 8.3978 4.4485 -0.9559 C 0 0 0 0 0 0 8.0856 5.5335 -1.8057 C 0 0 0 0 0 0 6.7877 6.0807 -1.8362 C 0 0 0 0 0 0 5.7724 5.5494 -1.0169 C 0 0 0 0 0 0 6.0746 4.4694 -0.1606 C 0 0 0 0 0 0 7.3735 3.9262 -0.1349 C 0 0 0 0 0 0 4.3806 6.1579 -1.0502 C 0 0 0 0 0 0 3.3089 5.2004 -0.8467 N 0 0 0 0 0 0 1.9961 5.4404 -0.6448 C 0 0 0 0 0 0 1.4542 6.6593 -1.1115 C 0 0 0 0 0 0 0.0977 6.9611 -0.9248 C 0 0 0 0 0 0 -0.7254 6.0518 -0.2444 C 0 0 0 0 0 0 -0.2055 4.8319 0.2409 C 0 0 0 0 0 0 1.1613 4.4861 0.0233 C 0 0 0 0 0 0 1.7119 3.1470 0.4733 C 0 0 0 0 0 0 1.0171 2.1143 0.3460 O 0 0 0 0 0 0 -1.3656 3.8222 1.1925 S 0 0 0 0 0 0 -2.6934 4.4615 1.1642 O 0 0 0 0 0 0 -0.7791 3.4403 2.4851 O 0 0 0 0 0 0 -1.5417 2.3818 0.2745 N 0 0 0 0 0 0 -2.0457 2.2770 -0.9632 C 0 0 0 0 0 0 -3.3812 2.6408 -1.2358 C 0 0 0 0 0 0 -3.8953 2.5242 -2.5419 C 0 0 0 0 0 0 -3.0778 2.0382 -3.5799 C 0 0 0 0 0 0 -1.7473 1.6654 -3.3107 C 0 0 0 0 0 0 -1.2340 1.7810 -2.0044 C 0 0 0 0 0 0 -3.7086 1.8973 -5.1796 Cl 0 0 0 0 0 0 13.8634 1.2827 -2.5895 H 0 0 0 0 0 0 14.5802 2.9095 -2.4887 H 0 0 0 0 0 0 15.3491 1.5464 -1.6843 H 0 0 0 0 0 0 12.1081 2.6979 1.2688 H 0 0 0 0 0 0 9.8318 3.6548 1.2230 H 0 0 0 0 0 0 10.0406 3.9384 -3.0674 H 0 0 0 0 0 0 12.2955 3.0032 -3.0379 H 0 0 0 0 0 0 8.8499 5.9598 -2.4375 H 0 0 0 0 0 0 6.5717 6.9104 -2.4923 H 0 0 0 0 0 0 5.3110 4.0453 0.4793 H 0 0 0 0 0 0 7.5708 3.0893 0.5187 H 0 0 0 0 0 0 4.2333 6.6501 -2.0117 H 0 0 0 0 0 0 4.3218 6.9264 -0.2784 H 0 0 0 0 0 0 3.5688 4.3448 -0.3304 H 0 0 0 0 0 0 2.0746 7.3743 -1.6291 H 0 0 0 0 0 0 -0.3064 7.8935 -1.2886 H 0 0 0 0 0 0 -1.7626 6.2999 -0.0772 H 0 0 0 0 0 0 -0.5652 2.0185 0.3137 H 0 0 0 0 0 0 -4.0141 3.0086 -0.4412 H 0 0 0 0 0 0 -4.9168 2.8069 -2.7449 H 0 0 0 0 0 0 -1.1164 1.2911 -4.1025 H 0 0 0 0 0 0 -0.2094 1.4947 -1.8048 H 0 0 0 0 0 0 2.9011 3.0838 0.8615 O 0 5 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 44 1 0 0 0 12 13 2 0 0 0 12 15 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 15 48 1 0 0 0 16 17 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 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC04074314 > -22.6055 > 8.18465e-05 > 1 $$$$ ZINC04074370 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1446 7.7062 0.4786 C 0 0 0 0 0 0 2.7932 7.2791 0.5441 O 0 0 0 0 0 0 2.5233 5.9273 0.6123 C 0 0 0 0 0 0 3.5385 4.9401 0.6223 C 0 0 0 0 0 0 3.2118 3.5768 0.7063 C 0 0 0 0 0 0 1.8672 3.1747 0.7908 C 0 0 0 0 0 0 1.5620 1.8007 0.8862 C 0 0 0 0 0 0 0.2242 1.3767 0.9807 C 0 0 0 0 0 0 -0.8106 2.3285 0.9824 C 0 0 0 0 0 0 -0.5101 3.7004 0.8855 C 0 0 0 0 0 0 0.8318 4.1456 0.7832 C 0 0 0 0 0 0 1.1643 5.5262 0.6810 C 0 0 0 0 0 0 0.0745 6.5976 0.6542 C 0 0 0 0 0 0 -0.4074 6.9598 2.0648 C 0 0 0 0 0 0 -1.5418 7.8662 2.0202 N 0 0 0 0 0 0 -2.3739 8.1806 3.0349 C 0 0 0 0 0 0 -1.8695 8.1405 4.3538 C 0 0 0 0 0 0 -2.6913 8.4512 5.4467 C 0 0 0 0 0 0 -4.0370 8.7812 5.2273 C 0 0 0 0 0 0 -4.5670 8.8175 3.9187 C 0 0 0 0 0 0 -3.7368 8.5485 2.7901 C 0 0 0 0 0 0 -4.2726 8.6569 1.3755 C 0 0 0 0 0 0 -3.8161 7.8872 0.4985 O 0 0 0 0 0 0 -6.3422 9.1462 3.8141 S 0 0 0 0 0 0 -7.0091 8.1273 2.9906 O 0 0 0 0 0 0 -6.8585 9.4319 5.1648 O 0 0 0 0 0 0 -6.4593 10.6344 2.9657 N 0 0 0 0 0 0 -5.9862 11.8234 3.3651 C 0 0 0 0 0 0 -6.4619 12.4341 4.5444 C 0 0 0 0 0 0 -5.9548 13.6839 4.9498 C 0 0 0 0 0 0 -4.9736 14.3309 4.1747 C 0 0 0 0 0 0 -4.5023 13.7292 2.9924 C 0 0 0 0 0 0 -5.0106 12.4801 2.5868 C 0 0 0 0 0 0 -4.3525 15.8616 4.6731 Cl 0 0 0 0 0 0 4.7025 7.4006 1.3646 H 0 0 0 0 0 0 4.6403 7.3244 -0.4147 H 0 0 0 0 0 0 4.1730 8.7947 0.4311 H 0 0 0 0 0 0 4.5828 5.2023 0.5675 H 0 0 0 0 0 0 4.0016 2.8409 0.7121 H 0 0 0 0 0 0 2.3528 1.0655 0.8894 H 0 0 0 0 0 0 -0.0090 0.3249 1.0547 H 0 0 0 0 0 0 -1.8409 2.0124 1.0589 H 0 0 0 0 0 0 -1.3370 4.3952 0.8991 H 0 0 0 0 0 0 0.4349 7.4966 0.1545 H 0 0 0 0 0 0 -0.7573 6.2666 0.0326 H 0 0 0 0 0 0 -0.7048 6.0583 2.6016 H 0 0 0 0 0 0 0.4091 7.4165 2.6248 H 0 0 0 0 0 0 -2.1188 7.8125 1.1619 H 0 0 0 0 0 0 -0.8385 7.8791 4.5371 H 0 0 0 0 0 0 -2.2944 8.4206 6.4499 H 0 0 0 0 0 0 -4.6743 8.9910 6.0727 H 0 0 0 0 0 0 -6.0472 10.3552 2.0496 H 0 0 0 0 0 0 -7.2189 11.9439 5.1393 H 0 0 0 0 0 0 -6.3203 14.1449 5.8545 H 0 0 0 0 0 0 -3.7506 14.2212 2.3941 H 0 0 0 0 0 0 -4.6421 12.0219 1.6782 H 0 0 0 0 0 0 -5.0677 9.5759 1.0780 O 0 5 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 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 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 1 0 0 0 12 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 46 1 0 0 0 14 47 1 0 0 0 15 16 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04074370 > -16.0427 > 0.000108306 > 1 $$$$ ZINC04081613 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -2.9234 6.3242 -0.0671 C 0 0 0 0 0 0 -1.8145 6.1388 -1.1109 C 0 0 0 0 0 0 -0.5872 5.6042 -0.5180 N 0 0 0 0 0 0 0.3555 6.6517 -0.1226 C 0 0 0 0 0 0 1.3789 6.9496 -1.2259 C 0 0 0 0 0 0 -0.3504 4.2700 -0.3501 C 0 0 0 0 0 0 0.9162 3.7961 0.0736 C 0 0 0 0 0 0 1.1633 2.4204 0.2459 C 0 0 0 0 0 0 0.1474 1.4766 0.0004 C 0 0 0 0 0 0 -1.1182 1.9313 -0.4205 C 0 0 0 0 0 0 -1.3613 3.3072 -0.5934 C 0 0 0 0 0 0 0.4199 -0.0100 0.1867 C 0 0 2 0 0 0 1.4313 -0.1144 0.5846 H 0 0 0 0 0 0 0.3705 -0.7722 -1.1508 C 0 0 0 0 0 0 0.3481 -2.2930 -1.0010 C 0 0 0 0 0 0 0.1029 -2.9198 0.1844 C 0 0 0 0 0 0 0.0097 -4.4366 0.3652 C 0 0 1 0 0 0 -0.5622 -4.6392 1.2731 H 0 0 0 0 0 0 -0.7351 -5.0080 -0.7662 N 0 0 0 0 0 0 0.0108 -5.2560 -1.9457 C 0 0 0 0 0 0 0.0959 -6.5753 -2.4474 C 0 0 0 0 0 0 0.8167 -6.8449 -3.6236 C 0 0 0 0 0 0 1.4612 -5.7959 -4.3015 C 0 0 0 0 0 0 1.3889 -4.4836 -3.7975 C 0 0 0 0 0 0 0.6794 -4.1971 -2.6111 C 0 0 0 0 0 0 0.6524 -2.9006 -2.2222 N 0 0 0 0 0 0 -2.0947 -5.0590 -0.7467 C 0 0 0 0 0 0 -2.7427 -4.7506 0.2575 O 0 0 0 0 0 0 -2.8477 -5.4693 -2.0201 C 0 0 0 0 0 0 -4.3569 -5.1510 -1.9899 C 0 0 0 0 0 0 -5.0321 -5.5120 -3.3097 C 0 0 0 0 0 0 -4.4013 -6.2294 -4.1180 O 0 0 0 0 0 0 1.3379 -5.1619 0.6288 C 0 0 0 0 0 0 2.5923 -4.5440 0.4128 C 0 0 0 0 0 0 3.7864 -5.2507 0.6544 C 0 0 0 0 0 0 3.7397 -6.5804 1.1137 C 0 0 0 0 0 0 2.4965 -7.2038 1.3297 C 0 0 0 0 0 0 1.3031 -6.4971 1.0876 C 0 0 0 0 0 0 -0.1999 -2.1125 1.3978 C 0 0 0 0 0 0 -0.1653 -2.5536 2.5470 O 0 0 0 0 0 0 -0.5352 -0.6379 1.2079 C 0 0 0 0 0 0 -2.6180 7.0222 0.7122 H 0 0 0 0 0 0 -3.8277 6.7187 -0.5303 H 0 0 0 0 0 0 -3.1835 5.3826 0.4163 H 0 0 0 0 0 0 -1.6064 7.0979 -1.5875 H 0 0 0 0 0 0 -2.1552 5.4941 -1.9218 H 0 0 0 0 0 0 -0.1898 7.5658 0.1176 H 0 0 0 0 0 0 0.8590 6.3767 0.8046 H 0 0 0 0 0 0 2.0718 7.7294 -0.9103 H 0 0 0 0 0 0 1.9656 6.0672 -1.4805 H 0 0 0 0 0 0 0.8864 7.2921 -2.1361 H 0 0 0 0 0 0 1.7306 4.4745 0.2685 H 0 0 0 0 0 0 2.1421 2.0970 0.5676 H 0 0 0 0 0 0 -1.9142 1.2272 -0.6155 H 0 0 0 0 0 0 -2.3496 3.5981 -0.9108 H 0 0 0 0 0 0 -0.5429 -0.5054 -1.6849 H 0 0 0 0 0 0 1.2012 -0.4566 -1.7841 H 0 0 0 0 0 0 -0.4060 -7.3840 -1.9360 H 0 0 0 0 0 0 0.8612 -7.8530 -4.0096 H 0 0 0 0 0 0 2.0053 -5.9970 -5.2122 H 0 0 0 0 0 0 1.8909 -3.6947 -4.3369 H 0 0 0 0 0 0 0.8722 -2.2651 -2.9743 H 0 0 0 0 0 0 -2.4121 -4.9638 -2.8828 H 0 0 0 0 0 0 -2.7111 -6.5394 -2.1753 H 0 0 0 0 0 0 -4.8533 -5.7039 -1.1931 H 0 0 0 0 0 0 -4.5224 -4.0910 -1.7991 H 0 0 0 0 0 0 2.6540 -3.5299 0.0484 H 0 0 0 0 0 0 4.7387 -4.7715 0.4826 H 0 0 0 0 0 0 4.6555 -7.1225 1.2973 H 0 0 0 0 0 0 2.4553 -8.2248 1.6795 H 0 0 0 0 0 0 0.3519 -6.9833 1.2526 H 0 0 0 0 0 0 -0.4603 -0.1261 2.1672 H 0 0 0 0 0 0 -1.5709 -0.5610 0.8778 H 0 0 0 0 0 0 -6.1790 -5.0540 -3.4901 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 45 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 47 1 0 0 0 4 48 1 0 0 0 5 49 1 0 0 0 5 50 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 52 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 54 1 0 0 0 11 55 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 26 62 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 63 1 0 0 0 29 64 1 0 0 0 30 31 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 31 32 2 0 0 0 31 74 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 36 37 2 0 0 0 36 69 1 0 0 0 37 38 1 0 0 0 37 70 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 72 1 0 0 0 41 73 1 0 0 0 M CHG 1 74 -1 M END > ZINC04081613 > 12_R_9_41_14_13 > 17_S_19_16_33_18 > 10.7378 > 7.64386e-05 > 1 > 12_R_9_41_14_13 > 17_S_19_16_33_18 $$$$ ZINC04081824 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 0.2343 3.5021 4.1008 C 0 0 0 0 0 0 1.3331 3.6465 3.0471 C 0 0 0 0 0 0 0.7258 3.5647 1.7676 O 0 0 0 0 0 0 1.5241 3.5505 0.6418 C 0 0 0 0 0 0 2.9198 3.7970 0.6847 C 0 0 0 0 0 0 3.7054 3.7894 -0.4863 C 0 0 0 0 0 0 3.0680 3.5763 -1.7273 C 0 0 0 0 0 0 1.6866 3.3250 -1.7894 C 0 0 0 0 0 0 0.9119 3.2855 -0.6114 C 0 0 0 0 0 0 -0.4276 2.9966 -0.7375 O 0 0 0 0 0 0 -0.9276 1.9669 0.1112 C 0 0 0 0 0 0 -2.0103 1.1250 -0.5374 C 0 0 0 0 0 0 -2.6528 0.1295 0.2272 C 0 0 0 0 0 0 -3.6217 -0.7054 -0.3631 C 0 0 0 0 0 0 -3.9626 -0.5575 -1.7248 C 0 0 0 0 0 0 -3.3304 0.4531 -2.4827 C 0 0 0 0 0 0 -2.3583 1.2895 -1.8958 C 0 0 0 0 0 0 -4.9746 -1.4733 -2.3595 C 0 0 0 0 0 0 -5.2517 -1.3168 -3.5696 O 0 0 0 0 0 0 0.9608 3.0302 -3.3285 Cl 0 0 0 0 0 0 5.1681 3.9391 -0.3389 C 0 0 0 0 0 0 6.1762 3.3846 -1.0534 C 0 0 0 0 0 0 7.5292 3.7088 -0.7576 C 0 0 0 0 0 0 8.6085 3.9843 -0.4395 N 0 0 0 0 0 0 6.0065 2.4520 -2.1575 C 0 0 0 0 0 0 6.2479 2.7758 -3.3197 O 0 0 0 0 0 0 5.5305 1.2196 -1.8383 N 0 0 0 0 0 0 5.3399 0.6523 -0.4957 C 0 0 0 0 0 0 3.8664 0.2717 -0.2410 C 0 0 0 0 0 0 3.2111 -0.4102 -1.3628 N 0 0 0 0 0 0 3.5872 0.0160 -2.7145 C 0 0 0 0 0 0 5.0916 0.2733 -2.8663 C 0 0 0 0 0 0 2.0583 -1.0975 -1.1607 C 0 0 0 0 0 0 0.9367 -0.9032 -2.0020 C 0 0 0 0 0 0 -0.2568 -1.6174 -1.7846 C 0 0 0 0 0 0 -0.3516 -2.5302 -0.7200 C 0 0 0 0 0 0 0.7552 -2.7345 0.1238 C 0 0 0 0 0 0 1.9518 -2.0237 -0.0968 C 0 0 0 0 0 0 0.6459 3.5577 5.1084 H 0 0 0 0 0 0 -0.5107 4.2914 3.9969 H 0 0 0 0 0 0 -0.2787 2.5454 3.9989 H 0 0 0 0 0 0 2.0688 2.8507 3.1745 H 0 0 0 0 0 0 1.8364 4.6067 3.1690 H 0 0 0 0 0 0 3.4164 3.9777 1.6252 H 0 0 0 0 0 0 3.6216 3.5910 -2.6539 H 0 0 0 0 0 0 -0.1310 1.2883 0.4238 H 0 0 0 0 0 0 -1.3487 2.4176 1.0102 H 0 0 0 0 0 0 -2.3927 -0.0123 1.2648 H 0 0 0 0 0 0 -4.1068 -1.4780 0.2162 H 0 0 0 0 0 0 -3.5934 0.5668 -3.5249 H 0 0 0 0 0 0 -1.8750 2.0425 -2.5000 H 0 0 0 0 0 0 5.4677 4.6129 0.4516 H 0 0 0 0 0 0 5.9476 -0.2515 -0.4331 H 0 0 0 0 0 0 5.7006 1.2872 0.3123 H 0 0 0 0 0 0 3.2831 1.1651 -0.0285 H 0 0 0 0 0 0 3.8168 -0.3280 0.6669 H 0 0 0 0 0 0 3.0324 0.9194 -2.9692 H 0 0 0 0 0 0 3.2842 -0.7462 -3.4349 H 0 0 0 0 0 0 5.2950 0.6153 -3.8824 H 0 0 0 0 0 0 5.6414 -0.6621 -2.7552 H 0 0 0 0 0 0 0.9600 -0.1912 -2.8131 H 0 0 0 0 0 0 -1.1141 -1.4510 -2.4232 H 0 0 0 0 0 0 -1.2794 -3.0620 -0.5563 H 0 0 0 0 0 0 0.6846 -3.4398 0.9380 H 0 0 0 0 0 0 2.7921 -2.2164 0.5510 H 0 0 0 0 0 0 -5.4956 -2.3686 -1.6565 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 45 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 46 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 66 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 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 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC04081824 > 43.8961 > 9.66062e-05 > 1 $$$$ ZINC04122853 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 7.9133 11.2091 -3.1208 C 0 0 0 0 0 0 7.9894 9.7440 -2.7442 C 0 0 0 0 0 0 9.0481 8.9452 -3.2217 C 0 0 0 0 0 0 9.1219 7.5839 -2.8672 C 0 0 0 0 0 0 8.1311 7.0042 -2.0460 C 0 0 0 0 0 0 7.0874 7.8169 -1.5461 C 0 0 0 0 0 0 7.0123 9.1781 -1.9004 C 0 0 0 0 0 0 8.2414 5.5559 -1.6546 C 0 0 0 0 0 0 9.3066 5.1519 -1.1875 O 0 0 0 0 0 0 7.1606 4.7542 -1.8163 N 0 0 0 0 0 0 7.1378 3.3826 -1.2918 C 0 0 0 0 0 0 7.1237 2.3593 -2.4396 C 0 0 0 0 0 0 6.0365 2.6285 -3.3824 N 0 0 0 0 0 0 6.0003 4.0104 -3.8650 C 0 0 0 0 0 0 6.0228 5.0257 -2.7092 C 0 0 0 0 0 0 5.2022 1.6651 -3.8403 C 0 0 0 0 0 0 3.8463 1.9528 -4.1106 C 0 0 0 0 0 0 2.9769 0.9528 -4.5860 C 0 0 0 0 0 0 3.4520 -0.3607 -4.8095 C 0 0 0 0 0 0 4.8024 -0.6535 -4.5292 C 0 0 0 0 0 0 5.6682 0.3487 -4.0518 C 0 0 0 0 0 0 2.6341 -1.4271 -5.2714 N 0 0 0 0 0 0 1.4325 -1.3844 -5.8713 C 0 0 0 0 0 0 0.8584 -0.3583 -6.2303 O 0 0 0 0 0 0 0.8525 -2.7326 -6.1918 C 0 0 0 0 0 0 0.9970 -3.8229 -5.3029 C 0 0 0 0 0 0 0.4352 -5.0779 -5.6124 C 0 0 0 0 0 0 -0.2903 -5.2633 -6.8154 C 0 0 0 0 0 0 -0.4449 -4.1692 -7.6886 C 0 0 0 0 0 0 0.1139 -2.9140 -7.3799 C 0 0 0 0 0 0 -0.8716 -6.4517 -7.1991 O 0 0 0 0 0 0 -0.7481 -7.5765 -6.3372 C 0 0 0 0 0 0 -1.4528 -8.8036 -6.8882 C 0 0 0 0 0 0 -2.5574 -8.6683 -7.7566 C 0 0 0 0 0 0 -3.2180 -9.8112 -8.2484 C 0 0 0 0 0 0 -2.7811 -11.0953 -7.8695 C 0 0 0 0 0 0 -1.6849 -11.2356 -6.9966 C 0 0 0 0 0 0 -1.0244 -10.0923 -6.5049 C 0 0 0 0 0 0 6.8789 11.5532 -3.1422 H 0 0 0 0 0 0 8.4616 11.8118 -2.3966 H 0 0 0 0 0 0 8.3446 11.3803 -4.1075 H 0 0 0 0 0 0 9.8120 9.3729 -3.8551 H 0 0 0 0 0 0 9.9434 6.9791 -3.2253 H 0 0 0 0 0 0 6.3412 7.3963 -0.8872 H 0 0 0 0 0 0 6.2065 9.7866 -1.5155 H 0 0 0 0 0 0 6.2402 3.2626 -0.6841 H 0 0 0 0 0 0 7.9740 3.1724 -0.6227 H 0 0 0 0 0 0 7.0296 1.3605 -2.0119 H 0 0 0 0 0 0 8.0739 2.3842 -2.9755 H 0 0 0 0 0 0 6.8734 4.1670 -4.5004 H 0 0 0 0 0 0 5.1381 4.1957 -4.5054 H 0 0 0 0 0 0 5.0997 4.9552 -2.1328 H 0 0 0 0 0 0 6.0339 6.0246 -3.1425 H 0 0 0 0 0 0 3.4477 2.9402 -3.9354 H 0 0 0 0 0 0 1.9456 1.2192 -4.7622 H 0 0 0 0 0 0 5.1944 -1.6473 -4.6865 H 0 0 0 0 0 0 6.7018 0.0975 -3.8679 H 0 0 0 0 0 0 3.0146 -2.3540 -5.1778 H 0 0 0 0 0 0 1.5250 -3.7045 -4.3679 H 0 0 0 0 0 0 0.5691 -5.8818 -4.9052 H 0 0 0 0 0 0 -1.0034 -4.2950 -8.6049 H 0 0 0 0 0 0 -0.0240 -2.0848 -8.0603 H 0 0 0 0 0 0 0.3070 -7.8146 -6.1930 H 0 0 0 0 0 0 -1.1822 -7.3517 -5.3619 H 0 0 0 0 0 0 -2.8992 -7.6855 -8.0486 H 0 0 0 0 0 0 -4.0603 -9.7013 -8.9160 H 0 0 0 0 0 0 -3.2880 -11.9717 -8.2470 H 0 0 0 0 0 0 -1.3513 -12.2206 -6.7035 H 0 0 0 0 0 0 -0.1863 -10.2077 -5.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 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 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 52 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 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC04122853 > 43.6451 > 5.26054e-05 > 1 $$$$ ZINC04157000 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.4813 -4.4825 -10.7446 C 0 0 0 0 0 0 3.3928 -3.6976 -9.7945 C 0 0 0 0 0 0 4.3464 -4.6089 -9.0055 C 0 0 0 0 0 0 5.2070 -3.8458 -8.1103 N 0 0 0 0 0 0 6.4431 -3.2790 -8.4180 C 0 0 0 0 0 0 6.9000 -2.6310 -7.2882 C 0 0 0 0 0 0 5.9410 -2.8003 -6.2865 N 0 0 0 0 0 0 4.9660 -3.5235 -6.8272 C 0 0 0 0 0 0 3.4963 -4.0044 -5.9722 S 0 0 0 0 0 0 3.8362 -3.2583 -4.3527 C 0 0 0 0 0 0 2.6912 -3.5166 -3.3655 C 0 0 0 0 0 0 2.9525 -2.8827 -1.9924 C 0 0 0 0 0 0 1.8289 -3.1336 -1.0890 N 0 0 2 0 0 0 1.7740 -2.2647 0.3861 S 0 0 0 0 0 0 3.1472 -2.2209 0.9077 O 0 0 0 0 0 0 0.6782 -2.8436 1.1728 O 0 0 0 0 0 0 1.3041 -0.6168 -0.1370 C 0 0 0 0 0 0 0.2006 -0.4515 -0.9946 C 0 0 0 0 0 0 -0.1599 0.8410 -1.4288 C 0 0 0 0 0 0 0.5809 1.9748 -1.0133 C 0 0 0 0 0 0 1.6919 1.7883 -0.1542 C 0 0 0 0 0 0 2.0557 0.4971 0.2820 C 0 0 0 0 0 0 0.2031 3.3289 -1.4708 N 0 3 0 0 0 0 -0.7672 3.4386 -2.2130 O 0 0 0 0 0 0 0.8803 4.2778 -1.0889 O 0 5 0 0 0 0 8.1338 -1.8663 -7.0388 C 0 0 0 0 0 0 9.2814 -2.0257 -7.8476 C 0 0 0 0 0 0 10.4509 -1.2803 -7.5962 C 0 0 0 0 0 0 10.4872 -0.3645 -6.5276 C 0 0 0 0 0 0 9.3522 -0.1977 -5.7118 C 0 0 0 0 0 0 8.1852 -0.9453 -5.9683 C 0 0 0 0 0 0 7.0268 -3.3967 -9.7467 C 0 0 0 0 0 0 7.6436 -4.5980 -10.1552 C 0 0 0 0 0 0 8.2211 -4.7020 -11.4352 C 0 0 0 0 0 0 8.1878 -3.6025 -12.3140 C 0 0 0 0 0 0 7.5775 -2.3997 -11.9105 C 0 0 0 0 0 0 7.0007 -2.2978 -10.6299 C 0 0 0 0 0 0 1.8587 -5.1921 -10.1988 H 0 0 0 0 0 0 1.8188 -3.8107 -11.2909 H 0 0 0 0 0 0 3.0648 -5.0408 -11.4776 H 0 0 0 0 0 0 2.7801 -3.1195 -9.1014 H 0 0 0 0 0 0 3.9736 -2.9747 -10.3695 H 0 0 0 0 0 0 4.9699 -5.1844 -9.6889 H 0 0 0 0 0 0 3.7860 -5.3411 -8.4243 H 0 0 0 0 0 0 3.9851 -2.1859 -4.4847 H 0 0 0 0 0 0 4.7696 -3.6685 -3.9646 H 0 0 0 0 0 0 2.5474 -4.5923 -3.2565 H 0 0 0 0 0 0 1.7636 -3.1202 -3.7813 H 0 0 0 0 0 0 3.0979 -1.8066 -2.0976 H 0 0 0 0 0 0 3.8647 -3.2837 -1.5465 H 0 0 0 0 0 0 1.7138 -4.1242 -0.8795 H 0 0 0 0 0 0 -0.3599 -1.3200 -1.3105 H 0 0 0 0 0 0 -1.0103 0.9612 -2.0852 H 0 0 0 0 0 0 2.2711 2.6402 0.1733 H 0 0 0 0 0 0 2.9050 0.3543 0.9352 H 0 0 0 0 0 0 9.2753 -2.7272 -8.6669 H 0 0 0 0 0 0 11.3189 -1.4147 -8.2254 H 0 0 0 0 0 0 11.3841 0.2076 -6.3337 H 0 0 0 0 0 0 9.3735 0.5025 -4.8894 H 0 0 0 0 0 0 7.3169 -0.8123 -5.3405 H 0 0 0 0 0 0 7.6744 -5.4442 -9.4834 H 0 0 0 0 0 0 8.6892 -5.6257 -11.7430 H 0 0 0 0 0 0 8.6290 -3.6819 -13.2967 H 0 0 0 0 0 0 7.5500 -1.5551 -12.5835 H 0 0 0 0 0 0 6.5326 -1.3724 -10.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 8 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 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 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 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 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 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04157000 > 13.4048 > 5.60687e-05 > 1 > 13_R_14_12_51 $$$$ ZINC04157000 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 2.3549 -4.3007 -10.4760 C 0 0 0 0 0 0 3.4010 -3.5505 -9.6440 C 0 0 0 0 0 0 4.3453 -4.5041 -8.8944 C 0 0 0 0 0 0 5.3553 -3.7744 -8.1067 N 0 0 0 0 0 0 6.5684 -3.2878 -8.5361 C 0 0 0 0 0 0 7.1459 -2.6449 -7.4695 C 0 0 0 0 0 0 5.1965 -3.4458 -6.8096 C 0 0 0 0 0 0 3.7999 -3.8258 -5.7913 S 0 0 0 0 0 0 4.0279 -3.0278 -4.1752 C 0 0 0 0 0 0 2.8583 -3.3427 -3.2315 C 0 0 0 0 0 0 3.0164 -2.6799 -1.8552 C 0 0 0 0 0 0 1.8994 -3.0345 -0.9816 N 0 0 2 0 0 0 1.7778 -2.2285 0.5266 S 0 0 0 0 0 0 3.1538 -2.0073 0.9933 O 0 0 0 0 0 0 0.8100 -2.9897 1.3242 O 0 0 0 0 0 0 1.0583 -0.6487 0.0838 C 0 0 0 0 0 0 -0.1058 -0.6169 -0.7061 C 0 0 0 0 0 0 -0.6614 0.6237 -1.0824 C 0 0 0 0 0 0 -0.0563 1.8387 -0.6765 C 0 0 0 0 0 0 1.1150 1.7866 0.1189 C 0 0 0 0 0 0 1.6738 0.5479 0.4972 C 0 0 0 0 0 0 -0.6319 3.1380 -1.0839 N 0 3 0 0 0 0 -1.6349 3.1282 -1.7894 O 0 0 0 0 0 0 -0.0655 4.1609 -0.7144 O 0 5 0 0 0 0 8.4387 -1.9445 -7.3705 C 0 0 0 0 0 0 9.5876 -2.4341 -8.0335 C 0 0 0 0 0 0 10.8226 -1.7666 -7.9270 C 0 0 0 0 0 0 10.9267 -0.5981 -7.1519 C 0 0 0 0 0 0 9.7937 -0.0985 -6.4854 C 0 0 0 0 0 0 8.5595 -0.7683 -6.5936 C 0 0 0 0 0 0 7.0811 -3.4240 -9.9088 C 0 0 0 0 0 0 7.4280 -4.6904 -10.4308 C 0 0 0 0 0 0 7.9256 -4.8143 -11.7421 C 0 0 0 0 0 0 8.0858 -3.6704 -12.5450 C 0 0 0 0 0 0 7.7499 -2.4036 -12.0340 C 0 0 0 0 0 0 7.2518 -2.2823 -10.7227 C 0 0 0 0 0 0 1.7260 -4.9356 -9.8504 H 0 0 0 0 0 0 1.6985 -3.6030 -10.9981 H 0 0 0 0 0 0 2.8240 -4.9339 -11.2303 H 0 0 0 0 0 0 2.8880 -2.8981 -8.9357 H 0 0 0 0 0 0 3.9765 -2.9000 -10.3049 H 0 0 0 0 0 0 4.8616 -5.1551 -9.5994 H 0 0 0 0 0 0 3.7841 -5.1659 -8.2334 H 0 0 0 0 0 0 4.1104 -1.9495 -4.3172 H 0 0 0 0 0 0 4.9619 -3.3756 -3.7320 H 0 0 0 0 0 0 2.7748 -4.4239 -3.1093 H 0 0 0 0 0 0 1.9227 -3.0128 -3.6868 H 0 0 0 0 0 0 3.0593 -1.5941 -1.9548 H 0 0 0 0 0 0 3.9468 -2.9932 -1.3775 H 0 0 0 0 0 0 1.8313 -4.0361 -0.8021 H 0 0 0 0 0 0 -0.5657 -1.5459 -1.0119 H 0 0 0 0 0 0 -1.5590 0.6420 -1.6848 H 0 0 0 0 0 0 1.5888 2.7028 0.4431 H 0 0 0 0 0 0 2.5669 0.5095 1.1051 H 0 0 0 0 0 0 9.5400 -3.3315 -8.6343 H 0 0 0 0 0 0 11.6935 -2.1499 -8.4413 H 0 0 0 0 0 0 11.8751 -0.0838 -7.0719 H 0 0 0 0 0 0 9.8759 0.8044 -5.8955 H 0 0 0 0 0 0 7.7057 -0.3487 -6.0823 H 0 0 0 0 0 0 7.3208 -5.5823 -9.8298 H 0 0 0 0 0 0 8.1885 -5.7868 -12.1355 H 0 0 0 0 0 0 8.4691 -3.7641 -13.5522 H 0 0 0 0 0 0 7.8772 -1.5246 -12.6510 H 0 0 0 0 0 0 7.0038 -1.2986 -10.3497 H 0 0 0 0 0 0 6.2809 -2.7659 -6.4182 N 0 3 0 0 0 0 6.4507 -2.4111 -5.4872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 25 1 0 0 0 6 65 1 0 0 0 7 8 1 0 0 0 7 65 2 0 0 0 8 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 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 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 30 59 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 65 66 1 0 0 0 M CHG 3 22 1 24 -1 65 1 M END > ZINC04157000 > 47.363 > 8.25095e-05 > 1 > 12_R_13_11_50 $$$$ ZINC04157269 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 -1.1799 -4.9324 -7.6174 C 0 0 0 0 0 0 -0.1175 -4.7040 -6.5235 C 0 0 0 0 0 0 0.2809 -6.0880 -5.9662 C 0 0 0 0 0 0 -0.7353 -3.8933 -5.3686 C 0 0 0 0 0 0 1.0752 -3.9256 -7.1094 C 0 0 0 0 0 0 0.8512 -2.6636 -7.7133 C 0 0 0 0 0 0 1.9156 -1.9234 -8.2643 C 0 0 0 0 0 0 3.2229 -2.4383 -8.2066 C 0 0 0 0 0 0 3.4694 -3.6899 -7.6122 C 0 0 0 0 0 0 2.4004 -4.4295 -7.0684 C 0 0 0 0 0 0 4.5842 -1.4709 -8.8598 S 0 0 0 0 0 0 4.1793 -0.8782 -10.1424 O 0 0 0 0 0 0 5.8376 -2.2325 -8.7240 O 0 0 0 0 0 0 4.6147 -0.2213 -7.7185 O 0 0 0 0 0 0 4.9201 -0.5540 -6.4270 C 0 0 0 0 0 0 6.2628 -0.7274 -6.0329 C 0 0 0 0 0 0 6.5733 -1.0710 -4.7026 C 0 0 0 0 0 0 5.5434 -1.2306 -3.7504 C 0 0 0 0 0 0 4.2038 -1.0410 -4.1447 C 0 0 0 0 0 0 3.8922 -0.6960 -5.4729 C 0 0 0 0 0 0 5.8642 -1.6063 -2.3758 C 0 0 0 0 0 0 5.6144 -1.0082 -1.1546 C 0 0 0 0 0 0 6.2118 -1.8750 -0.2590 N 0 0 0 0 0 0 6.3015 -1.6915 1.1031 C 0 0 0 0 0 0 6.9388 -2.6596 1.8544 C 0 0 0 0 0 0 7.4918 -3.8046 1.2161 C 0 0 0 0 0 0 7.4044 -3.9446 -0.1567 C 0 0 0 0 0 0 6.7534 -2.9311 -0.8433 C 0 0 0 0 0 0 4.9708 0.1721 -0.7758 N 0 0 0 0 0 0 3.6961 0.0744 -0.0749 C 0 0 0 0 0 0 2.5728 -0.4304 -0.9542 C 0 0 0 0 0 0 2.2183 -1.7959 -0.9467 C 0 0 0 0 0 0 1.1772 -2.2590 -1.7757 C 0 0 0 0 0 0 0.4891 -1.3583 -2.6121 C 0 0 0 0 0 0 0.8419 0.0048 -2.6216 C 0 0 0 0 0 0 1.8830 0.4686 -1.7942 C 0 0 0 0 0 0 -0.7625 -5.4814 -8.4625 H 0 0 0 0 0 0 -2.0244 -5.5099 -7.2394 H 0 0 0 0 0 0 -1.5860 -3.9986 -8.0054 H 0 0 0 0 0 0 0.9995 -6.0063 -5.1502 H 0 0 0 0 0 0 -0.5861 -6.6187 -5.5707 H 0 0 0 0 0 0 0.7139 -6.7234 -6.7399 H 0 0 0 0 0 0 -1.1023 -2.9217 -5.6998 H 0 0 0 0 0 0 -1.5797 -4.4181 -4.9202 H 0 0 0 0 0 0 -0.0026 -3.7167 -4.5810 H 0 0 0 0 0 0 -0.1465 -2.2523 -7.7639 H 0 0 0 0 0 0 1.7394 -0.9634 -8.7295 H 0 0 0 0 0 0 4.4775 -4.0778 -7.5800 H 0 0 0 0 0 0 2.6265 -5.3884 -6.6288 H 0 0 0 0 0 0 7.0552 -0.6048 -6.7592 H 0 0 0 0 0 0 7.6087 -1.1977 -4.4205 H 0 0 0 0 0 0 3.4023 -1.1692 -3.4341 H 0 0 0 0 0 0 2.8595 -0.5518 -5.7591 H 0 0 0 0 0 0 5.8779 -0.7707 1.4977 H 0 0 0 0 0 0 7.0228 -2.5347 2.9341 H 0 0 0 0 0 0 7.9965 -4.5655 1.8095 H 0 0 0 0 0 0 7.8274 -4.7944 -0.6849 H 0 0 0 0 0 0 4.8756 0.8184 -1.5517 H 0 0 0 0 0 0 3.4272 1.0623 0.3036 H 0 0 0 0 0 0 3.7753 -0.5705 0.8001 H 0 0 0 0 0 0 2.7380 -2.4891 -0.3018 H 0 0 0 0 0 0 0.8966 -3.3027 -1.7648 H 0 0 0 0 0 0 -0.3178 -1.7086 -3.2399 H 0 0 0 0 0 0 0.3081 0.6962 -3.2585 H 0 0 0 0 0 0 2.1447 1.5172 -1.8035 H 0 0 0 0 0 0 6.5555 -2.7994 -2.1547 N 0 3 0 0 0 0 6.8389 -3.4298 -2.8913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 15 20 2 0 0 0 15 16 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 66 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 28 1 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 66 2 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04157269 > 63.7375 > 0.00010274 > 1 $$$$ ZINC04158222 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 1.9936 4.9693 -2.4208 C 0 0 0 0 0 0 1.5457 3.5395 -2.0976 C 0 0 0 0 0 0 1.8250 3.1503 -0.6371 C 0 0 0 0 0 0 1.3904 1.7896 -0.3471 N 0 0 0 0 0 0 0.1245 1.3872 0.0769 C 0 0 0 0 0 0 0.1443 0.0137 0.2106 C 0 0 0 0 0 0 1.4250 -0.4260 -0.1330 N 0 0 0 0 0 0 2.1163 0.6626 -0.4532 C 0 0 0 0 0 0 3.8015 0.6486 -0.9801 S 0 0 0 0 0 0 4.1263 -1.1320 -0.8757 C 0 0 0 0 0 0 5.5666 -1.4535 -1.2840 C 0 0 0 0 0 0 5.8197 -2.8910 -1.1830 N 0 0 2 0 0 0 7.4337 -3.4322 -1.3566 S 0 0 0 0 0 0 7.3803 -4.8995 -1.3697 O 0 0 0 0 0 0 8.0154 -2.6832 -2.4794 O 0 0 0 0 0 0 8.2072 -2.8902 0.1658 C 0 0 0 0 0 0 9.3892 -2.1278 0.1231 C 0 0 0 0 0 0 9.9786 -1.6826 1.3239 C 0 0 0 0 0 0 9.3833 -1.9955 2.5735 C 0 0 0 0 0 0 8.1954 -2.7562 2.5952 C 0 0 0 0 0 0 7.6039 -3.2032 1.3971 C 0 0 0 0 0 0 9.8887 -1.6015 3.7922 O 0 0 0 0 0 0 11.0898 -0.8437 3.8077 C 0 0 0 0 0 0 -0.9018 -0.9385 0.6211 C 0 0 0 0 0 0 -2.0346 -0.5241 1.3572 C 0 0 0 0 0 0 -3.0278 -1.4497 1.7359 C 0 0 0 0 0 0 -2.8983 -2.8064 1.3832 C 0 0 0 0 0 0 -1.7736 -3.2339 0.6527 C 0 0 0 0 0 0 -0.7839 -2.3038 0.2761 C 0 0 0 0 0 0 -0.9529 2.3457 0.2775 C 0 0 0 0 0 0 -0.9886 3.1529 1.4341 C 0 0 0 0 0 0 -2.0412 4.0672 1.6317 C 0 0 0 0 0 0 -3.0672 4.1771 0.6739 C 0 0 0 0 0 0 -3.0393 3.3713 -0.4802 C 0 0 0 0 0 0 -1.9859 2.4576 -0.6758 C 0 0 0 0 0 0 3.0652 5.0934 -2.2618 H 0 0 0 0 0 0 1.7813 5.2171 -3.4611 H 0 0 0 0 0 0 1.4738 5.6953 -1.7947 H 0 0 0 0 0 0 2.0521 2.8424 -2.7667 H 0 0 0 0 0 0 0.4782 3.4427 -2.3017 H 0 0 0 0 0 0 1.3155 3.8354 0.0397 H 0 0 0 0 0 0 2.8872 3.2420 -0.4108 H 0 0 0 0 0 0 3.9403 -1.4639 0.1469 H 0 0 0 0 0 0 3.4204 -1.6563 -1.5212 H 0 0 0 0 0 0 5.7591 -1.1265 -2.3074 H 0 0 0 0 0 0 6.2651 -0.9156 -0.6415 H 0 0 0 0 0 0 5.2350 -3.4286 -1.8203 H 0 0 0 0 0 0 9.8363 -1.8886 -0.8309 H 0 0 0 0 0 0 10.8857 -1.1017 1.2583 H 0 0 0 0 0 0 7.7350 -2.9973 3.5423 H 0 0 0 0 0 0 6.6928 -3.7835 1.4106 H 0 0 0 0 0 0 10.9693 0.1053 3.2836 H 0 0 0 0 0 0 11.3589 -0.6177 4.8395 H 0 0 0 0 0 0 11.9179 -1.3994 3.3657 H 0 0 0 0 0 0 -2.1485 0.5098 1.6426 H 0 0 0 0 0 0 -3.8876 -1.1147 2.2979 H 0 0 0 0 0 0 -3.6596 -3.5175 1.6735 H 0 0 0 0 0 0 -1.6672 -4.2738 0.3797 H 0 0 0 0 0 0 0.0759 -2.6373 -0.2855 H 0 0 0 0 0 0 -0.2049 3.0704 2.1739 H 0 0 0 0 0 0 -2.0609 4.6845 2.5180 H 0 0 0 0 0 0 -3.8741 4.8794 0.8238 H 0 0 0 0 0 0 -3.8251 3.4547 -1.2169 H 0 0 0 0 0 0 -1.9686 1.8417 -1.5639 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 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 8 1 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 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 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 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 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 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 52 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 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC04158222 > -4.65297 > 0.000111221 > 1 > 12_R_13_11_47 $$$$ ZINC04158222 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.0255 6.1411 -0.0659 C 0 0 0 0 0 0 1.1212 4.7177 -0.6263 C 0 0 0 0 0 0 1.6982 3.7241 0.3944 C 0 0 0 0 0 0 1.7774 2.3580 -0.1506 N 0 0 0 0 0 0 0.7843 1.4053 -0.1897 C 0 0 0 0 0 0 1.3019 0.3053 -0.8295 C 0 0 0 0 0 0 2.8767 1.8516 -0.7390 C 0 0 0 0 0 0 4.4300 2.6526 -0.9978 S 0 0 0 0 0 0 5.4191 2.4619 0.5178 C 0 0 0 0 0 0 5.9287 1.0264 0.7268 C 0 0 0 0 0 0 4.8362 0.1355 1.1330 N 0 0 1 0 0 0 4.6232 -1.3676 0.3364 S 0 0 0 0 0 0 3.3917 -1.9230 0.9063 O 0 0 0 0 0 0 4.6965 -1.0763 -1.1046 O 0 0 0 0 0 0 6.0370 -2.3348 0.8613 C 0 0 0 0 0 0 7.1814 -2.4043 0.0448 C 0 0 0 0 0 0 8.2975 -3.1540 0.4686 C 0 0 0 0 0 0 8.2706 -3.8374 1.7115 C 0 0 0 0 0 0 7.1129 -3.7580 2.5131 C 0 0 0 0 0 0 5.9944 -3.0114 2.0937 C 0 0 0 0 0 0 9.3124 -4.5886 2.2052 O 0 0 0 0 0 0 10.4750 -4.7415 1.4029 C 0 0 0 0 0 0 0.6953 -1.0055 -1.1309 C 0 0 0 0 0 0 -0.2735 -1.5841 -0.2783 C 0 0 0 0 0 0 -0.8384 -2.8402 -0.5710 C 0 0 0 0 0 0 -0.4379 -3.5416 -1.7219 C 0 0 0 0 0 0 0.5295 -2.9846 -2.5768 C 0 0 0 0 0 0 1.0920 -1.7278 -2.2812 C 0 0 0 0 0 0 -0.5738 1.6066 0.3391 C 0 0 0 0 0 0 -0.7986 1.7331 1.7282 C 0 0 0 0 0 0 -2.1009 1.9199 2.2300 C 0 0 0 0 0 0 -3.1939 1.9785 1.3462 C 0 0 0 0 0 0 -2.9826 1.8474 -0.0385 C 0 0 0 0 0 0 -1.6794 1.6612 -0.5378 C 0 0 0 0 0 0 2.0050 6.5247 0.2224 H 0 0 0 0 0 0 0.6120 6.8247 -0.8088 H 0 0 0 0 0 0 0.3779 6.1818 0.8111 H 0 0 0 0 0 0 1.7395 4.7311 -1.5254 H 0 0 0 0 0 0 0.1270 4.3939 -0.9394 H 0 0 0 0 0 0 1.0801 3.7007 1.2917 H 0 0 0 0 0 0 2.6905 4.0377 0.7194 H 0 0 0 0 0 0 6.2764 3.1309 0.4269 H 0 0 0 0 0 0 4.8501 2.8089 1.3810 H 0 0 0 0 0 0 6.4049 0.6615 -0.1854 H 0 0 0 0 0 0 6.6981 1.0098 1.5008 H 0 0 0 0 0 0 4.7916 -0.0064 2.1440 H 0 0 0 0 0 0 7.2003 -1.8882 -0.9040 H 0 0 0 0 0 0 9.1623 -3.1928 -0.1769 H 0 0 0 0 0 0 7.0862 -4.2835 3.4576 H 0 0 0 0 0 0 5.1070 -2.9646 2.7082 H 0 0 0 0 0 0 10.9631 -3.7832 1.2206 H 0 0 0 0 0 0 11.1891 -5.3801 1.9228 H 0 0 0 0 0 0 10.2425 -5.2171 0.4490 H 0 0 0 0 0 0 -0.5934 -1.0775 0.6205 H 0 0 0 0 0 0 -1.5778 -3.2697 0.0907 H 0 0 0 0 0 0 -0.8703 -4.5070 -1.9464 H 0 0 0 0 0 0 0.8389 -3.5252 -3.4607 H 0 0 0 0 0 0 1.8293 -1.3266 -2.9610 H 0 0 0 0 0 0 0.0259 1.6811 2.4247 H 0 0 0 0 0 0 -2.2661 2.0148 3.2944 H 0 0 0 0 0 0 -4.1951 2.1198 1.7302 H 0 0 0 0 0 0 -3.8237 1.8874 -0.7170 H 0 0 0 0 0 0 -1.5390 1.5575 -1.6046 H 0 0 0 0 0 0 2.5863 0.6218 -1.1637 N 0 3 0 0 0 0 3.2753 -0.0292 -1.5419 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 23 1 0 0 0 6 64 1 0 0 0 7 8 1 0 0 0 7 64 2 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 12 1 0 0 0 11 46 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC04158222 > 3.75803 > 6.99623e-05 > 1 > 11_S_12_10_46 $$$$ ZINC04172381 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 2.8729 2.6217 -2.9937 C 0 0 0 0 0 0 3.0279 3.8184 -2.0292 C 0 0 0 0 0 0 1.5994 4.2835 -1.6715 C 0 0 0 0 0 0 3.7184 4.9845 -2.7593 C 0 0 0 0 0 0 3.7173 3.4069 -0.6855 C 0 0 0 0 0 0 5.2575 3.1627 -0.5293 C 0 0 0 0 0 0 6.0392 4.4904 -0.5403 C 0 0 0 0 0 0 5.8381 2.2504 -1.6283 C 0 0 0 0 0 0 5.4959 2.5927 0.8030 N 0 0 0 0 0 0 5.1977 1.2500 1.0649 C 0 0 0 0 0 0 4.0565 0.5688 1.4477 C 0 0 0 0 0 0 5.6605 -0.9480 1.2806 C 0 0 0 0 0 0 6.1471 0.2499 1.0059 N 0 0 0 0 0 0 7.4823 0.4313 0.7260 C 0 0 0 0 0 0 8.3038 -0.6785 0.7059 C 0 0 0 0 0 0 7.7640 -1.9659 0.9820 C 0 0 0 0 0 0 6.4208 -2.1076 1.2799 C 0 0 0 0 0 0 2.6947 1.0135 1.7455 C 0 0 0 0 0 0 1.5829 0.3119 1.2299 C 0 0 0 0 0 0 0.2742 0.7461 1.5161 C 0 0 0 0 0 0 0.0605 1.8775 2.3348 C 0 0 0 0 0 0 1.1705 2.5900 2.8308 C 0 0 0 0 0 0 2.4799 2.1585 2.5419 C 0 0 0 0 0 0 -1.2059 2.3234 2.6235 O 0 0 0 0 0 0 -2.0484 1.5572 3.3533 C 0 0 0 0 0 0 -1.7682 0.4483 3.8149 O 0 0 0 0 0 0 -3.3489 2.2211 3.5266 C 0 0 0 0 0 0 -4.3438 1.6391 4.2253 C 0 0 0 0 0 0 -5.6848 2.1994 4.4678 C 0 0 0 0 0 0 -6.0870 3.4592 3.9678 C 0 0 0 0 0 0 -7.3814 3.9526 4.2270 C 0 0 0 0 0 0 -8.3031 3.2009 4.9906 C 0 0 0 0 0 0 -7.8983 1.9421 5.4893 C 0 0 0 0 0 0 -6.6043 1.4486 5.2302 C 0 0 0 0 0 0 -9.6600 3.7199 5.2613 N 0 3 0 0 0 0 -10.4216 3.0277 5.9290 O 0 0 0 0 0 0 -9.9601 4.8186 4.8051 O 0 5 0 0 0 0 2.4032 1.7679 -2.5044 H 0 0 0 0 0 0 2.2449 2.8856 -3.8460 H 0 0 0 0 0 0 3.8176 2.2834 -3.4115 H 0 0 0 0 0 0 1.6115 5.1614 -1.0239 H 0 0 0 0 0 0 1.0274 4.5535 -2.5606 H 0 0 0 0 0 0 1.0394 3.5039 -1.1529 H 0 0 0 0 0 0 4.6711 4.6884 -3.1954 H 0 0 0 0 0 0 3.1073 5.3492 -3.5862 H 0 0 0 0 0 0 3.8922 5.8302 -2.0930 H 0 0 0 0 0 0 3.1963 2.5043 -0.3786 H 0 0 0 0 0 0 3.4419 4.1477 0.0672 H 0 0 0 0 0 0 7.0803 4.3384 -0.2517 H 0 0 0 0 0 0 6.0702 4.9583 -1.5213 H 0 0 0 0 0 0 5.6159 5.2187 0.1525 H 0 0 0 0 0 0 5.3033 1.3038 -1.7062 H 0 0 0 0 0 0 5.7975 2.7327 -2.6037 H 0 0 0 0 0 0 6.8910 2.0322 -1.4604 H 0 0 0 0 0 0 5.0648 3.2058 1.4844 H 0 0 0 0 0 0 7.7992 1.4570 0.5438 H 0 0 0 0 0 0 9.3637 -0.5586 0.4818 H 0 0 0 0 0 0 8.4131 -2.8399 0.9671 H 0 0 0 0 0 0 5.9721 -3.0699 1.5088 H 0 0 0 0 0 0 1.7189 -0.5515 0.5954 H 0 0 0 0 0 0 -0.5724 0.2060 1.1155 H 0 0 0 0 0 0 1.0136 3.4665 3.4437 H 0 0 0 0 0 0 3.3174 2.7117 2.9415 H 0 0 0 0 0 0 -3.4708 3.1912 3.0715 H 0 0 0 0 0 0 -4.1623 0.6646 4.6596 H 0 0 0 0 0 0 -5.4180 4.0684 3.3801 H 0 0 0 0 0 0 -7.6688 4.9181 3.8354 H 0 0 0 0 0 0 -8.5849 1.3484 6.0761 H 0 0 0 0 0 0 -6.3233 0.4826 5.6251 H 0 0 0 0 0 0 4.3654 -0.7905 1.5548 N 0 3 0 0 0 0 3.7035 -1.4994 1.8363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 7 51 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 55 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 70 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 70 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 57 1 0 0 0 16 17 2 0 0 0 16 58 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 60 1 0 0 0 20 21 1 0 0 0 20 61 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 64 1 0 0 0 28 29 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 67 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 68 1 0 0 0 34 69 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 70 71 1 0 0 0 M CHG 3 35 1 37 -1 70 1 M END > ZINC04172381 > 69.3903 > 7.42426e-05 > 1 $$$$ ZINC04172392 3D Structure written by MMmdl. 71 74 0 0 1 0 999 V2000 6.8363 6.1703 -2.0060 C 0 0 0 0 0 0 5.3549 6.4529 -1.7319 C 0 0 0 0 0 0 5.0361 6.5212 -0.2298 C 0 0 0 0 0 0 3.6251 6.7956 0.0116 N 0 0 0 0 0 0 3.0172 8.0478 0.0948 C 0 0 0 0 0 0 1.6690 7.8459 0.3096 C 0 0 0 0 0 0 1.4506 6.4674 0.3591 N 0 0 0 0 0 0 2.6373 5.8979 0.1765 C 0 0 0 0 0 0 2.9046 4.1519 0.1350 S 0 0 0 0 0 0 1.2005 3.5828 0.3968 C 0 0 0 0 0 0 1.1160 2.0514 0.4056 C 0 0 0 0 0 0 -0.3182 1.5490 0.6210 C 0 0 0 0 0 0 -0.3577 0.0863 0.6042 N 0 0 2 0 0 0 -1.8924 -0.6743 0.5604 S 0 0 0 0 0 0 -1.6492 -2.1123 0.7308 O 0 0 0 0 0 0 -2.7594 0.0652 1.4890 O 0 0 0 0 0 0 -2.4456 -0.3699 -1.1163 C 0 0 0 0 0 0 -3.7179 0.1889 -1.3472 C 0 0 0 0 0 0 -4.1351 0.4485 -2.6686 C 0 0 0 0 0 0 -3.2779 0.1530 -3.7488 C 0 0 0 0 0 0 -2.0029 -0.4009 -3.5119 C 0 0 0 0 0 0 -1.5839 -0.6615 -2.1914 C 0 0 0 0 0 0 0.5570 8.7973 0.4704 C 0 0 0 0 0 0 0.7795 10.1395 0.8461 C 0 0 0 0 0 0 -0.2950 11.0399 0.9873 C 0 0 0 0 0 0 -1.6241 10.6093 0.7558 C 0 0 0 0 0 0 -1.8468 9.2692 0.3856 C 0 0 0 0 0 0 -0.7696 8.3730 0.2444 C 0 0 0 0 0 0 -2.7327 11.4171 0.8688 O 0 0 0 0 0 0 -2.5388 12.7766 1.2320 C 0 0 0 0 0 0 3.7778 9.2791 -0.0661 C 0 0 0 0 0 0 4.5977 9.7594 0.9749 C 0 0 0 0 0 0 5.3175 10.9603 0.8228 C 0 0 0 0 0 0 5.2240 11.7051 -0.3789 C 0 0 0 0 0 0 4.3988 11.2209 -1.4125 C 0 0 0 0 0 0 3.6805 10.0199 -1.2601 C 0 0 0 0 0 0 5.8893 12.8886 -0.6135 O 0 0 0 0 0 0 6.7581 13.3786 0.3969 C 0 0 0 0 0 0 7.0319 6.1290 -3.0778 H 0 0 0 0 0 0 7.4704 6.9505 -1.5835 H 0 0 0 0 0 0 7.1431 5.2167 -1.5753 H 0 0 0 0 0 0 4.7465 5.6785 -2.2011 H 0 0 0 0 0 0 5.0752 7.3947 -2.2064 H 0 0 0 0 0 0 5.6333 7.2971 0.2477 H 0 0 0 0 0 0 5.3087 5.5886 0.2639 H 0 0 0 0 0 0 0.5685 3.9902 -0.3934 H 0 0 0 0 0 0 0.8355 3.9863 1.3422 H 0 0 0 0 0 0 1.7673 1.6606 1.1884 H 0 0 0 0 0 0 1.5006 1.6657 -0.5397 H 0 0 0 0 0 0 -0.9733 1.9361 -0.1610 H 0 0 0 0 0 0 -0.7156 1.9054 1.5732 H 0 0 0 0 0 0 0.1789 -0.3256 1.3658 H 0 0 0 0 0 0 -4.3636 0.4133 -0.5104 H 0 0 0 0 0 0 -5.1114 0.8738 -2.8527 H 0 0 0 0 0 0 -3.5992 0.3517 -4.7617 H 0 0 0 0 0 0 -1.3472 -0.6258 -4.3409 H 0 0 0 0 0 0 -0.6096 -1.0834 -1.9905 H 0 0 0 0 0 0 1.7813 10.4910 1.0346 H 0 0 0 0 0 0 -0.0691 12.0551 1.2748 H 0 0 0 0 0 0 -2.8551 8.9255 0.2072 H 0 0 0 0 0 0 -0.9604 7.3499 -0.0425 H 0 0 0 0 0 0 -2.0793 12.8647 2.2174 H 0 0 0 0 0 0 -1.9261 13.3022 0.4983 H 0 0 0 0 0 0 -3.5052 13.2790 1.2738 H 0 0 0 0 0 0 4.6755 9.2037 1.8985 H 0 0 0 0 0 0 5.9341 11.2889 1.6449 H 0 0 0 0 0 0 4.3192 11.7789 -2.3339 H 0 0 0 0 0 0 3.0542 9.6656 -2.0664 H 0 0 0 0 0 0 7.2201 14.3049 0.0557 H 0 0 0 0 0 0 6.2146 13.6005 1.3162 H 0 0 0 0 0 0 7.5594 12.6703 0.6116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 8 1 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 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 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 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 21 56 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 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 65 1 0 0 0 33 34 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 35 67 1 0 0 0 36 68 1 0 0 0 37 38 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 M END > ZINC04172392 > 1.44558 > 0.00010875 > 1 > 13_R_14_12_52 $$$$ ZINC04172392 3D Structure written by MMmdl. 72 75 0 0 1 0 999 V2000 6.6286 6.0145 -1.9589 C 0 0 0 0 0 0 5.1760 6.4266 -1.6953 C 0 0 0 0 0 0 4.8521 6.4996 -0.1944 C 0 0 0 0 0 0 3.4576 6.9103 0.0499 N 0 0 0 0 0 0 2.9541 8.1893 0.1100 C 0 0 0 0 0 0 1.6007 8.0814 0.3135 C 0 0 0 0 0 0 2.4417 6.0414 0.2199 C 0 0 0 0 0 0 2.5546 4.2758 0.2130 S 0 0 0 0 0 0 0.8797 3.5928 0.3805 C 0 0 0 0 0 0 0.9055 2.0582 0.4108 C 0 0 0 0 0 0 -0.4969 1.4513 0.5604 C 0 0 0 0 0 0 -0.4240 -0.0070 0.6124 N 0 0 2 0 0 0 -1.9004 -0.8785 0.5884 S 0 0 0 0 0 0 -1.5676 -2.2591 0.9577 O 0 0 0 0 0 0 -2.8612 -0.0868 1.3702 O 0 0 0 0 0 0 -2.3743 -0.8264 -1.1383 C 0 0 0 0 0 0 -3.6536 -0.3636 -1.5041 C 0 0 0 0 0 0 -4.0095 -0.3060 -2.8671 C 0 0 0 0 0 0 -3.0851 -0.7060 -3.8540 C 0 0 0 0 0 0 -1.8041 -1.1638 -3.4827 C 0 0 0 0 0 0 -1.4458 -1.2223 -2.1206 C 0 0 0 0 0 0 0.5746 9.1313 0.4483 C 0 0 0 0 0 0 0.8467 10.3421 1.1240 C 0 0 0 0 0 0 -0.1397 11.3388 1.2561 C 0 0 0 0 0 0 -1.4315 11.1430 0.7133 C 0 0 0 0 0 0 -1.7056 9.9372 0.0427 C 0 0 0 0 0 0 -0.7184 8.9426 -0.0893 C 0 0 0 0 0 0 -2.4568 12.0571 0.7925 O 0 0 0 0 0 0 -2.2062 13.2976 1.4386 C 0 0 0 0 0 0 3.7576 9.4099 -0.0662 C 0 0 0 0 0 0 4.7423 9.7766 0.8769 C 0 0 0 0 0 0 5.5018 10.9508 0.7083 C 0 0 0 0 0 0 5.2856 11.7878 -0.4126 C 0 0 0 0 0 0 4.2997 11.4234 -1.3482 C 0 0 0 0 0 0 3.5423 10.2496 -1.1791 C 0 0 0 0 0 0 5.9764 12.9521 -0.6595 O 0 0 0 0 0 0 6.9864 13.3460 0.2587 C 0 0 0 0 0 0 6.8331 5.9703 -3.0296 H 0 0 0 0 0 0 7.3311 6.7254 -1.5217 H 0 0 0 0 0 0 6.8470 5.0298 -1.5434 H 0 0 0 0 0 0 4.5116 5.7145 -2.1873 H 0 0 0 0 0 0 4.9943 7.3956 -2.1636 H 0 0 0 0 0 0 5.5130 7.2110 0.3002 H 0 0 0 0 0 0 5.0335 5.5386 0.2886 H 0 0 0 0 0 0 0.2673 3.9363 -0.4543 H 0 0 0 0 0 0 0.4289 3.9708 1.2990 H 0 0 0 0 0 0 1.5385 1.7235 1.2343 H 0 0 0 0 0 0 1.3674 1.6821 -0.5039 H 0 0 0 0 0 0 -1.1337 1.7450 -0.2758 H 0 0 0 0 0 0 -0.9805 1.8102 1.4710 H 0 0 0 0 0 0 0.1260 -0.3560 1.3965 H 0 0 0 0 0 0 -4.3553 -0.0647 -0.7386 H 0 0 0 0 0 0 -4.9932 0.0374 -3.1549 H 0 0 0 0 0 0 -3.3625 -0.6692 -4.8985 H 0 0 0 0 0 0 -1.1006 -1.4771 -4.2412 H 0 0 0 0 0 0 -0.4708 -1.5759 -1.8178 H 0 0 0 0 0 0 1.8202 10.5274 1.5553 H 0 0 0 0 0 0 0.1183 12.2479 1.7791 H 0 0 0 0 0 0 -2.6894 9.7836 -0.3792 H 0 0 0 0 0 0 -0.9736 8.0422 -0.6279 H 0 0 0 0 0 0 -1.9435 13.1555 2.4877 H 0 0 0 0 0 0 -1.4128 13.8552 0.9389 H 0 0 0 0 0 0 -3.1081 13.9090 1.4057 H 0 0 0 0 0 0 4.9253 9.1626 1.7471 H 0 0 0 0 0 0 6.2448 11.1925 1.4537 H 0 0 0 0 0 0 4.1258 12.0586 -2.2058 H 0 0 0 0 0 0 2.7920 10.0056 -1.9177 H 0 0 0 0 0 0 7.4380 14.2780 -0.0817 H 0 0 0 0 0 0 6.5746 13.5243 1.2529 H 0 0 0 0 0 0 7.7801 12.6006 0.3234 H 0 0 0 0 0 0 1.3160 6.7463 0.3845 N 0 3 0 0 0 0 0.3974 6.3586 0.5510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 22 1 0 0 0 6 71 1 0 0 0 7 8 1 0 0 0 7 71 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 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 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 59 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 29 63 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 36 37 1 0 0 0 37 68 1 0 0 0 37 69 1 0 0 0 37 70 1 0 0 0 71 72 1 0 0 0 M CHG 1 71 1 M END > ZINC04172392 > 38.4154 > 9.15143e-05 > 1 > 12_R_13_11_51 $$$$ ZINC04172545 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -1.3948 3.2546 0.0122 C 0 0 0 0 0 0 -2.1936 1.9504 0.1138 C 0 0 0 0 0 0 -1.3711 0.7249 -0.3074 C 0 0 0 0 0 0 -2.1772 -0.5821 -0.2046 C 0 0 0 0 0 0 -1.3805 -1.7711 -0.5565 N 0 0 0 0 0 0 -0.7938 -2.6836 0.2917 C 0 0 0 0 0 0 -0.1799 -3.6291 -0.4937 C 0 0 0 0 0 0 -1.1408 -2.1520 -1.8256 C 0 0 0 0 0 0 -1.6597 -1.3237 -3.2995 S 0 0 0 0 0 0 -2.6777 -2.5070 -4.2209 C 0 0 0 0 0 0 -2.9222 -2.0457 -5.6667 C 0 0 0 0 0 0 -3.4049 -3.1708 -6.4716 N 0 0 2 0 0 0 -2.7941 -3.3679 -8.0674 S 0 0 0 0 0 0 -3.4781 -4.5354 -8.6324 O 0 0 0 0 0 0 -2.8620 -2.0484 -8.7065 O 0 0 0 0 0 0 -1.0690 -3.7785 -7.8130 C 0 0 0 0 0 0 -0.1005 -3.3698 -8.7475 C 0 0 0 0 0 0 1.2643 -3.6008 -8.4778 C 0 0 0 0 0 0 1.6613 -4.2024 -7.2635 C 0 0 0 0 0 0 0.6792 -4.6096 -6.3248 C 0 0 0 0 0 0 -0.6840 -4.4220 -6.6256 C 0 0 0 0 0 0 1.0263 -5.1488 -5.0038 N 0 3 0 0 0 0 0.4739 -4.6261 -4.0309 O 0 0 0 0 0 0 1.7917 -6.0980 -4.9262 O 0 5 0 0 0 0 3.3499 -4.3571 -6.9358 Cl 0 0 0 0 0 0 0.6092 -4.8172 -0.1178 C 0 0 0 0 0 0 1.4413 -4.8136 1.0258 C 0 0 0 0 0 0 2.2039 -5.9462 1.3695 C 0 0 0 0 0 0 2.1497 -7.1009 0.5691 C 0 0 0 0 0 0 1.3306 -7.1204 -0.5735 C 0 0 0 0 0 0 0.5668 -5.9871 -0.9127 C 0 0 0 0 0 0 -0.8755 -2.6262 1.7606 C 0 0 0 0 0 0 -0.3008 -1.5543 2.4799 C 0 0 0 0 0 0 -0.3798 -1.5076 3.8849 C 0 0 0 0 0 0 -1.0322 -2.5367 4.5878 C 0 0 0 0 0 0 -1.6024 -3.6127 3.8836 C 0 0 0 0 0 0 -1.5229 -3.6562 2.4786 C 0 0 0 0 0 0 -2.0033 4.1072 0.3169 H 0 0 0 0 0 0 -0.5142 3.2352 0.6553 H 0 0 0 0 0 0 -1.0606 3.4401 -1.0093 H 0 0 0 0 0 0 -3.0865 2.0309 -0.5085 H 0 0 0 0 0 0 -2.5448 1.8278 1.1398 H 0 0 0 0 0 0 -1.0194 0.8689 -1.3300 H 0 0 0 0 0 0 -0.4787 0.6657 0.3158 H 0 0 0 0 0 0 -2.5614 -0.7128 0.8081 H 0 0 0 0 0 0 -3.0505 -0.5477 -0.8578 H 0 0 0 0 0 0 -2.1633 -3.4666 -4.2111 H 0 0 0 0 0 0 -3.6259 -2.6542 -3.7015 H 0 0 0 0 0 0 -3.6422 -1.2266 -5.7121 H 0 0 0 0 0 0 -1.9961 -1.6638 -6.1004 H 0 0 0 0 0 0 -4.4241 -3.1925 -6.5334 H 0 0 0 0 0 0 -0.4103 -2.8683 -9.6547 H 0 0 0 0 0 0 2.0135 -3.2820 -9.1895 H 0 0 0 0 0 0 -1.4397 -4.7438 -5.9272 H 0 0 0 0 0 0 1.5127 -3.9392 1.6570 H 0 0 0 0 0 0 2.8350 -5.9301 2.2476 H 0 0 0 0 0 0 2.7367 -7.9708 0.8315 H 0 0 0 0 0 0 1.2902 -8.0092 -1.1884 H 0 0 0 0 0 0 -0.0580 -6.0414 -1.7917 H 0 0 0 0 0 0 0.2174 -0.7589 1.9652 H 0 0 0 0 0 0 0.0636 -0.6843 4.4282 H 0 0 0 0 0 0 -1.0917 -2.5031 5.6673 H 0 0 0 0 0 0 -2.0992 -4.4060 4.4253 H 0 0 0 0 0 0 -1.9643 -4.4953 1.9592 H 0 0 0 0 0 0 -0.4086 -3.2705 -1.7919 N 0 3 0 0 0 0 -0.0401 -3.7651 -2.6043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 26 1 0 0 0 7 65 1 0 0 0 8 9 1 0 0 0 8 65 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 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 52 1 0 0 0 18 19 1 0 0 0 18 53 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 54 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 65 66 1 0 0 0 M CHG 3 22 1 24 -1 65 1 M END > ZINC04172545 > 16.4596 > 7.10186e-05 > 1 > 12_R_13_11_51 $$$$ ZINC04172601 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.7062 2.4110 0.9238 C 0 0 0 0 0 0 0.2796 1.8822 1.1104 C 0 0 0 0 0 0 0.0155 0.6077 0.2974 C 0 0 0 0 0 0 -1.4186 0.0833 0.4834 C 0 0 0 0 0 0 -1.6659 -1.1739 -0.2445 N 0 0 0 0 0 0 -1.6607 -2.4570 0.2559 C 0 0 0 0 0 0 -2.0008 -3.2964 -0.7773 C 0 0 0 0 0 0 -1.9841 -1.2263 -1.5515 C 0 0 0 0 0 0 -2.1865 0.1365 -2.6596 S 0 0 0 0 0 0 -0.6915 0.2942 -3.6882 C 0 0 0 0 0 0 -0.5539 -0.8177 -4.7401 C 0 0 0 0 0 0 -0.0659 -2.0592 -4.1305 N 0 0 1 0 0 0 -0.7871 -3.5519 -4.5605 S 0 0 0 0 0 0 -0.1116 -4.5519 -3.7285 O 0 0 0 0 0 0 -2.2367 -3.3387 -4.4197 O 0 0 0 0 0 0 -0.3349 -3.7698 -6.2800 C 0 0 0 0 0 0 -1.2139 -3.3409 -7.2932 C 0 0 0 0 0 0 -0.8473 -3.4998 -8.6444 C 0 0 0 0 0 0 0.3929 -4.0863 -8.9762 C 0 0 0 0 0 0 1.2646 -4.5199 -7.9544 C 0 0 0 0 0 0 0.9011 -4.3619 -6.6022 C 0 0 0 0 0 0 0.7819 -4.2652 -10.4300 C 0 0 0 0 0 0 -2.1430 -4.7651 -0.8167 C 0 0 0 0 0 0 -1.3662 -5.6052 0.0150 C 0 0 0 0 0 0 -1.5039 -7.0056 -0.0378 C 0 0 0 0 0 0 -2.4195 -7.5900 -0.9305 C 0 0 0 0 0 0 -3.1942 -6.7708 -1.7704 C 0 0 0 0 0 0 -3.0549 -5.3707 -1.7137 C 0 0 0 0 0 0 -1.3853 -2.7945 1.6616 C 0 0 0 0 0 0 -0.1000 -2.6027 2.2158 C 0 0 0 0 0 0 0.1578 -2.9292 3.5610 C 0 0 0 0 0 0 -0.8684 -3.4555 4.3666 C 0 0 0 0 0 0 -2.1505 -3.6572 3.8239 C 0 0 0 0 0 0 -2.4058 -3.3289 2.4787 C 0 0 0 0 0 0 1.8647 3.3147 1.5140 H 0 0 0 0 0 0 2.4485 1.6783 1.2427 H 0 0 0 0 0 0 1.9068 2.6616 -0.1184 H 0 0 0 0 0 0 -0.4295 2.6603 0.8230 H 0 0 0 0 0 0 0.1080 1.6881 2.1706 H 0 0 0 0 0 0 0.2017 0.8160 -0.7556 H 0 0 0 0 0 0 0.7349 -0.1566 0.5912 H 0 0 0 0 0 0 -1.6254 -0.0885 1.5407 H 0 0 0 0 0 0 -2.1473 0.8238 0.1495 H 0 0 0 0 0 0 -0.7652 1.2539 -4.2024 H 0 0 0 0 0 0 0.1972 0.3547 -3.0597 H 0 0 0 0 0 0 -1.5095 -0.9807 -5.2423 H 0 0 0 0 0 0 0.1507 -0.5143 -5.5167 H 0 0 0 0 0 0 0.9510 -2.1515 -4.1751 H 0 0 0 0 0 0 -2.1648 -2.8986 -7.0342 H 0 0 0 0 0 0 -1.5222 -3.1767 -9.4252 H 0 0 0 0 0 0 2.2104 -4.9806 -8.2050 H 0 0 0 0 0 0 1.5601 -4.7005 -5.8156 H 0 0 0 0 0 0 0.4398 -5.2339 -10.7956 H 0 0 0 0 0 0 0.3379 -3.4884 -11.0536 H 0 0 0 0 0 0 1.8642 -4.2158 -10.5551 H 0 0 0 0 0 0 -0.6444 -5.1903 0.7031 H 0 0 0 0 0 0 -0.9030 -7.6343 0.6044 H 0 0 0 0 0 0 -2.5241 -8.6654 -0.9736 H 0 0 0 0 0 0 -3.8955 -7.2200 -2.4599 H 0 0 0 0 0 0 -3.6668 -4.7717 -2.3722 H 0 0 0 0 0 0 0.7070 -2.2139 1.6127 H 0 0 0 0 0 0 1.1446 -2.7812 3.9776 H 0 0 0 0 0 0 -0.6714 -3.7089 5.3994 H 0 0 0 0 0 0 -2.9377 -4.0668 4.4420 H 0 0 0 0 0 0 -3.3967 -3.4961 2.0801 H 0 0 0 0 0 0 -2.2095 -2.5018 -1.8667 N 0 3 0 0 0 0 -2.4211 -2.8374 -2.8098 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 23 1 0 0 0 7 66 1 0 0 0 8 9 1 0 0 0 8 66 2 0 0 0 9 10 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 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 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 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 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 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04172601 > 2.49315 > 6.87048e-05 > 1 > 12_S_13_11_48 $$$$ ZINC04180245 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.1472 5.5511 -8.7254 C 0 0 0 0 0 0 4.4749 6.0262 -8.8860 O 0 0 0 0 0 0 5.1476 6.4991 -7.7775 C 0 0 0 0 0 0 4.5821 6.5513 -6.4786 C 0 0 0 0 0 0 5.3219 7.0465 -5.3846 C 0 0 0 0 0 0 6.6437 7.4935 -5.5959 C 0 0 0 0 0 0 7.2145 7.4465 -6.8805 C 0 0 0 0 0 0 6.4719 6.9499 -7.9798 C 0 0 0 0 0 0 6.9645 6.8739 -9.2655 O 0 0 0 0 0 0 8.2915 7.3152 -9.5188 C 0 0 0 0 0 0 8.6945 7.1684 -10.9843 C 0 0 0 0 0 0 7.7782 6.6291 -11.9170 C 0 0 0 0 0 0 8.1332 6.4862 -13.2719 C 0 0 0 0 0 0 9.4099 6.8810 -13.7107 C 0 0 0 0 0 0 10.3309 7.4189 -12.7921 C 0 0 0 0 0 0 9.9819 7.5652 -11.4322 C 0 0 0 0 0 0 10.9662 8.1265 -10.5162 C 0 0 0 0 0 0 11.7458 8.5720 -9.7870 N 0 0 0 0 0 0 4.6982 7.0848 -4.0523 C 0 0 0 0 0 0 5.3207 7.5250 -3.0178 N 0 0 0 0 0 0 4.6482 7.5160 -1.8418 N 0 0 0 0 0 0 5.1670 7.8846 -0.6584 C 0 0 0 0 0 0 6.3435 8.2326 -0.5187 O 0 0 0 0 0 0 4.2396 7.8539 0.5901 C 0 0 0 0 0 0 3.8121 9.2752 1.0197 C 0 0 0 0 0 0 3.3525 9.4698 2.3442 C 0 0 0 0 0 0 2.9285 10.7369 2.7881 C 0 0 0 0 0 0 2.9535 11.8344 1.9091 C 0 0 0 0 0 0 3.3999 11.6606 0.5866 C 0 0 0 0 0 0 3.8228 10.3925 0.1425 C 0 0 0 0 0 0 3.0048 6.9679 0.3101 C 0 0 0 0 0 0 1.8080 7.5185 -0.2139 C 0 0 0 0 0 0 0.7015 6.6957 -0.5004 C 0 0 0 0 0 0 0.7744 5.3101 -0.2688 C 0 0 0 0 0 0 1.9543 4.7486 0.2524 C 0 0 0 0 0 0 3.0602 5.5717 0.5395 C 0 0 0 0 0 0 5.0383 7.2918 1.6115 O 0 0 0 0 0 0 2.7693 5.2114 -9.6897 H 0 0 0 0 0 0 3.1067 4.7039 -8.0395 H 0 0 0 0 0 0 2.4817 6.3391 -8.3706 H 0 0 0 0 0 0 3.5732 6.2123 -6.3033 H 0 0 0 0 0 0 7.2315 7.8762 -4.7726 H 0 0 0 0 0 0 8.2280 7.7992 -6.9922 H 0 0 0 0 0 0 8.3829 8.3665 -9.2405 H 0 0 0 0 0 0 8.9890 6.7359 -8.9113 H 0 0 0 0 0 0 6.7924 6.3198 -11.5986 H 0 0 0 0 0 0 7.4230 6.0725 -13.9738 H 0 0 0 0 0 0 9.6824 6.7712 -14.7507 H 0 0 0 0 0 0 11.3108 7.7204 -13.1357 H 0 0 0 0 0 0 3.6728 6.7218 -3.9611 H 0 0 0 0 0 0 3.6945 7.1802 -1.8556 H 0 0 0 0 0 0 3.3227 8.6316 3.0268 H 0 0 0 0 0 0 2.5842 10.8646 3.8044 H 0 0 0 0 0 0 2.6308 12.8079 2.2492 H 0 0 0 0 0 0 3.4201 12.5033 -0.0895 H 0 0 0 0 0 0 4.1552 10.3038 -0.8815 H 0 0 0 0 0 0 1.7232 8.5803 -0.3968 H 0 0 0 0 0 0 -0.2077 7.1299 -0.8913 H 0 0 0 0 0 0 -0.0764 4.6789 -0.4824 H 0 0 0 0 0 0 2.0117 3.6855 0.4382 H 0 0 0 0 0 0 3.9590 5.1233 0.9401 H 0 0 0 0 0 0 5.8823 7.7131 1.4921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 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 17 1 0 0 0 17 18 3 0 0 0 19 20 2 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 37 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 29 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC04180245 > 62.286 > 5.29095e-05 > 1 $$$$ ZINC04187321 3D Structure written by MMmdl. 78 82 0 0 1 0 999 V2000 0.7097 -12.1093 2.7238 C 0 0 0 0 0 0 0.5226 -11.4019 1.3810 C 0 0 0 0 0 0 0.1113 -10.0678 1.6266 O 0 0 0 0 0 0 -0.0174 -9.3108 0.4340 C 0 0 0 0 0 0 -0.6006 -7.9397 0.7874 C 0 0 0 0 0 0 -0.5639 -6.9536 -0.3956 C 0 0 0 0 0 0 -1.2780 -5.7107 -0.0969 N 0 0 0 0 0 0 -0.5721 -4.4578 0.2603 C 0 0 1 0 0 0 0.0262 -4.1262 -0.5887 H 0 0 0 0 0 0 -1.7134 -3.4977 0.4670 C 0 0 0 0 0 0 -1.6877 -2.1542 0.8767 C 0 0 0 0 0 0 -2.9263 -1.4810 0.9930 C 0 0 0 0 0 0 -4.1441 -2.1501 0.7075 C 0 0 0 0 0 0 -4.1443 -3.5061 0.3047 C 0 0 0 0 0 0 -2.9003 -4.1508 0.1970 C 0 0 0 0 0 0 -2.6200 -5.5555 -0.1800 C 0 0 0 0 0 0 -3.4651 -6.3938 -0.4940 O 0 0 0 0 0 0 0.2231 -4.6600 1.4649 N 0 0 0 0 0 0 1.5538 -4.8329 1.5469 C 0 0 0 0 0 0 2.4479 -4.1580 0.6871 C 0 0 0 0 0 0 3.8372 -4.3505 0.8162 C 0 0 0 0 0 0 4.3398 -5.2400 1.7852 C 0 0 0 0 0 0 3.4490 -5.9475 2.6185 C 0 0 0 0 0 0 2.0619 -5.7118 2.5213 C 0 0 0 0 0 0 3.9671 -6.9511 3.6045 C 0 0 0 0 0 0 4.5708 -6.5553 4.6003 O 0 0 0 0 0 0 3.7371 -8.2633 3.3421 N 0 0 0 0 0 0 3.2441 -8.7704 2.0509 C 0 0 0 0 0 0 4.3517 -8.8283 0.9853 C 0 0 0 0 0 0 3.7756 -9.1187 -0.3848 C 0 0 0 0 0 0 3.6886 -10.4441 -0.8582 C 0 0 0 0 0 0 3.1173 -10.7059 -2.1187 C 0 0 0 0 0 0 2.6335 -9.6447 -2.9085 C 0 0 0 0 0 0 2.7225 -8.3199 -2.4389 C 0 0 0 0 0 0 3.2933 -8.0567 -1.1789 C 0 0 0 0 0 0 3.8877 -9.2715 4.3987 C 0 0 0 0 0 0 2.8104 -9.1706 5.4694 C 0 0 0 0 0 0 3.1660 -9.0490 6.8291 C 0 0 0 0 0 0 2.1661 -8.9540 7.8165 C 0 0 0 0 0 0 0.8067 -8.9827 7.4498 C 0 0 0 0 0 0 0.4468 -9.1047 6.0940 C 0 0 0 0 0 0 1.4454 -9.1975 5.1061 C 0 0 0 0 0 0 0.9990 -13.1502 2.5793 H 0 0 0 0 0 0 1.4850 -11.6274 3.3187 H 0 0 0 0 0 0 -0.2134 -12.0953 3.3035 H 0 0 0 0 0 0 -0.2289 -11.9223 0.7852 H 0 0 0 0 0 0 1.4574 -11.4169 0.8189 H 0 0 0 0 0 0 -0.6701 -9.8182 -0.2783 H 0 0 0 0 0 0 0.9576 -9.2020 -0.0384 H 0 0 0 0 0 0 -0.0480 -7.5198 1.6266 H 0 0 0 0 0 0 -1.6256 -8.0775 1.1345 H 0 0 0 0 0 0 -1.0109 -7.4140 -1.2783 H 0 0 0 0 0 0 0.4696 -6.7241 -0.6573 H 0 0 0 0 0 0 -0.7526 -1.6597 1.0977 H 0 0 0 0 0 0 -2.9449 -0.4468 1.3055 H 0 0 0 0 0 0 -5.0813 -1.6211 0.8034 H 0 0 0 0 0 0 -5.0626 -4.0347 0.0907 H 0 0 0 0 0 0 -0.3153 -4.9220 2.2788 H 0 0 0 0 0 0 2.0867 -3.4613 -0.0541 H 0 0 0 0 0 0 4.5176 -3.8132 0.1716 H 0 0 0 0 0 0 5.4060 -5.3933 1.8791 H 0 0 0 0 0 0 1.3922 -6.2415 3.1848 H 0 0 0 0 0 0 2.8062 -9.7614 2.1645 H 0 0 0 0 0 0 2.4168 -8.1604 1.6938 H 0 0 0 0 0 0 4.8973 -7.8863 0.9317 H 0 0 0 0 0 0 5.0876 -9.5903 1.2457 H 0 0 0 0 0 0 4.0510 -11.2642 -0.2552 H 0 0 0 0 0 0 3.0495 -11.7218 -2.4803 H 0 0 0 0 0 0 2.1959 -9.8469 -3.8755 H 0 0 0 0 0 0 2.3517 -7.5058 -3.0447 H 0 0 0 0 0 0 3.3490 -7.0388 -0.8183 H 0 0 0 0 0 0 3.8792 -10.2838 3.9943 H 0 0 0 0 0 0 4.8714 -9.1566 4.8581 H 0 0 0 0 0 0 4.2060 -9.0168 7.1208 H 0 0 0 0 0 0 2.4430 -8.8556 8.8561 H 0 0 0 0 0 0 0.0407 -8.9093 8.2080 H 0 0 0 0 0 0 -0.5954 -9.1276 5.8102 H 0 0 0 0 0 0 1.1540 -9.2916 4.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 50 1 0 0 0 5 51 1 0 0 0 6 7 1 0 0 0 6 52 1 0 0 0 6 53 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 54 1 0 0 0 12 13 1 0 0 0 12 55 1 0 0 0 13 14 2 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 58 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 62 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 29 65 1 0 0 0 29 66 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 67 1 0 0 0 32 33 1 0 0 0 32 68 1 0 0 0 33 34 2 0 0 0 33 69 1 0 0 0 34 35 1 0 0 0 34 70 1 0 0 0 35 71 1 0 0 0 36 37 1 0 0 0 36 72 1 0 0 0 36 73 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 74 1 0 0 0 39 40 1 0 0 0 39 75 1 0 0 0 40 41 2 0 0 0 40 76 1 0 0 0 41 42 1 0 0 0 41 77 1 0 0 0 42 78 1 0 0 0 M END > ZINC04187321 > 8_S_7_18_10_9 > 29.4369 > 6.63526e-05 > 1 > 8_S_7_18_10_9 $$$$ ZINC04191335 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 1.4763 4.9817 -5.9203 C 0 0 0 0 0 0 1.1003 5.7123 -4.7623 O 0 0 0 0 0 0 1.2649 5.1101 -3.5343 C 0 0 0 0 0 0 0.8537 5.8429 -2.4046 C 0 0 0 0 0 0 0.9786 5.3048 -1.1099 C 0 0 0 0 0 0 1.5187 4.0151 -0.9205 C 0 0 0 0 0 0 1.9464 3.2812 -2.0497 C 0 0 0 0 0 0 1.8177 3.8199 -3.3444 C 0 0 0 0 0 0 1.6254 3.4418 0.4944 C 0 0 2 0 0 0 0.7861 3.8581 1.0508 H 0 0 0 0 0 0 2.8233 3.9844 1.2135 C 0 0 0 0 0 0 3.1106 5.2301 1.7020 C 0 0 0 0 0 0 4.3903 5.1712 2.3184 C 0 0 0 0 0 0 4.8524 3.8931 2.1831 C 0 0 0 0 0 0 3.8953 3.1630 1.4935 N 0 0 0 0 0 0 3.9372 1.8083 1.0998 C 0 0 0 0 0 0 5.1517 1.0870 1.1470 C 0 0 0 0 0 0 5.2064 -0.2453 0.7032 C 0 0 0 0 0 0 4.0498 -0.8567 0.1935 C 0 0 0 0 0 0 2.8390 -0.1424 0.1413 C 0 0 0 0 0 0 2.7488 1.1950 0.6165 C 0 0 0 0 0 0 1.5159 1.9599 0.5618 N 0 0 0 0 0 0 0.2834 1.3682 0.5711 C 0 0 0 0 0 0 0.1095 0.2017 0.9328 O 0 0 0 0 0 0 -0.9759 2.1833 0.1989 C 0 0 0 0 0 0 -2.1575 1.3279 -0.0390 N 0 0 0 0 0 0 -3.1105 1.2141 1.0454 C 0 0 0 0 0 0 -2.6843 1.2781 2.5051 C 0 0 0 0 0 0 -3.1011 -0.0365 1.9010 C 0 0 0 0 0 0 -2.4250 0.9461 -1.3187 C 0 0 0 0 0 0 -1.6645 1.2224 -2.2495 O 0 0 0 0 0 0 -3.6362 0.1495 -1.5015 C 0 0 0 0 0 0 -4.1138 -0.0875 -2.7406 C 0 0 0 0 0 0 -5.3104 -0.8768 -3.0824 C 0 0 0 0 0 0 -6.1055 -1.5222 -2.1076 C 0 0 0 0 0 0 -7.2427 -2.2631 -2.4868 C 0 0 0 0 0 0 -7.6125 -2.3761 -3.8462 C 0 0 0 0 0 0 -6.8163 -1.7297 -4.8185 C 0 0 0 0 0 0 -5.6794 -0.9893 -4.4393 C 0 0 0 0 0 0 -8.8056 -3.1529 -4.2420 N 0 3 0 0 0 0 -9.0827 -3.2216 -5.4354 O 0 0 0 0 0 0 -9.4646 -3.6924 -3.3586 O 0 5 0 0 0 0 1.2706 5.5816 -6.8067 H 0 0 0 0 0 0 2.5427 4.7525 -5.9178 H 0 0 0 0 0 0 0.9068 4.0555 -6.0097 H 0 0 0 0 0 0 0.4371 6.8307 -2.5375 H 0 0 0 0 0 0 0.6567 5.8910 -0.2618 H 0 0 0 0 0 0 2.3776 2.2971 -1.9386 H 0 0 0 0 0 0 2.1522 3.2203 -4.1768 H 0 0 0 0 0 0 2.4668 6.0946 1.6283 H 0 0 0 0 0 0 4.9166 5.9783 2.8079 H 0 0 0 0 0 0 5.7780 3.4506 2.5190 H 0 0 0 0 0 0 6.0583 1.5486 1.5049 H 0 0 0 0 0 0 6.1381 -0.7912 0.7384 H 0 0 0 0 0 0 4.0895 -1.8753 -0.1655 H 0 0 0 0 0 0 1.9853 -0.6496 -0.2835 H 0 0 0 0 0 0 -1.1992 2.8816 1.0040 H 0 0 0 0 0 0 -0.7796 2.8119 -0.6690 H 0 0 0 0 0 0 -4.0870 1.6551 0.8478 H 0 0 0 0 0 0 -1.6330 1.3690 2.7686 H 0 0 0 0 0 0 -3.3732 1.7415 3.2087 H 0 0 0 0 0 0 -4.0619 -0.4475 2.2046 H 0 0 0 0 0 0 -2.3188 -0.7723 1.7202 H 0 0 0 0 0 0 -4.1478 -0.2661 -0.6510 H 0 0 0 0 0 0 -3.5810 0.3321 -3.5843 H 0 0 0 0 0 0 -5.8606 -1.4657 -1.0585 H 0 0 0 0 0 0 -7.8354 -2.7494 -1.7252 H 0 0 0 0 0 0 -7.0774 -1.8009 -5.8648 H 0 0 0 0 0 0 -5.0882 -0.5051 -5.2038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 22 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 50 1 0 0 0 13 14 2 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 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 53 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 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 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 29 63 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 33 65 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 68 1 0 0 0 39 69 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC04191335 > 9_R_22_11_6_10 > 56.6978 > 9.62525e-05 > 1 > 9_R_22_11_6_10 $$$$ ZINC04202950 3D Structure written by MMmdl. 78 84 0 0 1 0 999 V2000 -0.9729 3.1828 -3.1518 C 0 0 0 0 0 0 -1.5585 1.9058 -2.9817 C 0 0 0 0 0 0 -1.3309 1.1634 -1.8028 C 0 0 0 0 0 0 -0.5055 1.7221 -0.8094 C 0 0 0 0 0 0 0.0684 2.9881 -0.9740 C 0 0 0 0 0 0 -0.1531 3.7368 -2.1435 C 0 0 0 0 0 0 0.8317 3.3040 0.2254 C 0 0 0 0 0 0 1.5717 4.4493 0.5688 C 0 0 0 0 0 0 2.1944 4.4930 1.8363 C 0 0 0 0 0 0 2.0698 3.4085 2.7370 C 0 0 0 0 0 0 1.3246 2.2630 2.3817 C 0 0 0 0 0 0 0.7179 2.2291 1.1132 C 0 0 0 0 0 0 -0.1388 1.1109 0.5380 C 0 0 2 0 0 0 0.6268 -0.2237 0.4241 C 0 0 0 0 0 0 -0.1886 -1.2652 -0.0952 O 0 0 0 0 0 0 -1.1006 -1.8380 0.6976 C 0 0 0 0 0 0 -1.2623 -1.5349 1.8796 O 0 0 0 0 0 0 -1.8263 -2.7336 -0.0511 N 0 0 0 0 0 0 -2.7595 -3.7897 0.3546 C 0 0 2 0 0 0 -4.2188 -3.2970 0.1349 C 0 0 0 0 0 0 -4.6807 -2.0953 0.9839 C 0 0 0 0 0 0 -5.1055 -2.4753 2.4107 C 0 0 0 0 0 0 -3.9923 -3.0514 3.1742 N 0 0 0 0 0 0 -3.6133 -4.4165 2.8016 C 0 0 0 0 0 0 -2.4641 -4.4213 1.7701 C 0 0 0 0 0 0 -3.2288 -2.3449 4.1134 C 0 0 0 0 0 0 -2.3520 -2.8205 4.8395 O 0 0 0 0 0 0 -3.5467 -1.0379 4.1119 O 0 0 0 0 0 0 -2.6342 -0.1251 4.6978 C 0 0 0 0 0 0 -3.1505 1.3203 4.6178 C 0 0 2 0 0 0 -3.2629 1.8727 3.2002 C 0 0 0 0 0 0 -4.0616 1.3824 2.1511 C 0 0 0 0 0 0 -4.0137 2.0392 0.9026 C 0 0 0 0 0 0 -3.1922 3.1761 0.7211 C 0 0 0 0 0 0 -2.4045 3.6686 1.7845 C 0 0 0 0 0 0 -2.4522 2.9988 3.0198 C 0 0 0 0 0 0 -1.7601 3.2694 4.2705 C 0 0 0 0 0 0 -2.1601 2.3141 5.2110 C 0 0 0 0 0 0 -1.6529 2.3302 6.5238 C 0 0 0 0 0 0 -0.7208 3.3333 6.8702 C 0 0 0 0 0 0 -0.3116 4.2955 5.9165 C 0 0 0 0 0 0 -0.8320 4.2709 4.6039 C 0 0 0 0 0 0 -2.5003 -4.8892 -0.7169 C 0 0 0 0 0 0 -3.1305 -5.9629 -0.6112 O 0 0 0 0 0 0 -1.1563 3.7377 -4.0598 H 0 0 0 0 0 0 -2.1845 1.4896 -3.7578 H 0 0 0 0 0 0 -1.7792 0.1882 -1.6681 H 0 0 0 0 0 0 0.2908 4.7130 -2.2653 H 0 0 0 0 0 0 1.6555 5.2766 -0.1196 H 0 0 0 0 0 0 2.7658 5.3635 2.1222 H 0 0 0 0 0 0 2.5402 3.4568 3.7082 H 0 0 0 0 0 0 1.2117 1.4376 3.0703 H 0 0 0 0 0 0 -1.0356 1.0087 1.1496 H 0 0 0 0 0 0 1.4899 -0.0998 -0.2296 H 0 0 0 0 0 0 1.0169 -0.5203 1.3989 H 0 0 0 0 0 0 -1.4548 -2.9847 -0.9694 H 0 0 0 0 0 0 -4.3177 -3.0150 -0.9149 H 0 0 0 0 0 0 -4.9144 -4.1284 0.2578 H 0 0 0 0 0 0 -3.9101 -1.3265 1.0049 H 0 0 0 0 0 0 -5.5372 -1.6393 0.4880 H 0 0 0 0 0 0 -5.5470 -1.6155 2.9137 H 0 0 0 0 0 0 -5.9125 -3.2069 2.3632 H 0 0 0 0 0 0 -3.3017 -4.9667 3.6905 H 0 0 0 0 0 0 -4.4659 -4.9689 2.4064 H 0 0 0 0 0 0 -2.1736 -5.4675 1.6580 H 0 0 0 0 0 0 -1.5781 -3.9904 2.2293 H 0 0 0 0 0 0 -2.4756 -0.3988 5.7416 H 0 0 0 0 0 0 -1.6693 -0.2034 4.1941 H 0 0 0 0 0 0 -4.1113 1.4170 5.1233 H 0 0 0 0 0 0 -4.6868 0.5141 2.2912 H 0 0 0 0 0 0 -4.6000 1.6621 0.0770 H 0 0 0 0 0 0 -3.1494 3.6574 -0.2452 H 0 0 0 0 0 0 -1.7625 4.5254 1.6452 H 0 0 0 0 0 0 -1.9623 1.5900 7.2472 H 0 0 0 0 0 0 -0.3135 3.3626 7.8703 H 0 0 0 0 0 0 0.4061 5.0540 6.1920 H 0 0 0 0 0 0 -0.5196 4.9958 3.8667 H 0 0 0 0 0 0 -1.7101 -4.6143 -1.6560 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 2 3 2 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 47 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 48 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 14 55 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 56 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 61 1 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 25 65 1 0 0 0 25 66 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 67 1 0 0 0 29 68 1 0 0 0 30 38 1 0 0 0 30 31 1 0 0 0 30 69 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 70 1 0 0 0 33 34 1 0 0 0 33 71 1 0 0 0 34 35 2 0 0 0 34 72 1 0 0 0 35 36 1 0 0 0 35 73 1 0 0 0 36 37 1 0 0 0 37 42 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 39 74 1 0 0 0 40 41 2 0 0 0 40 75 1 0 0 0 41 42 1 0 0 0 41 76 1 0 0 0 42 77 1 0 0 0 43 44 2 0 0 0 43 78 1 0 0 0 M CHG 1 78 -1 M END > ZINC04202950 > 19_R_18_43_25_20 > 30_ANS_29_31_38_69 > 5.30091 > 9.33484e-05 > 1 > 13_ANS_4_12_14_53 > 19_R_18_43_25_20 > 30_ANS_29_31_38_69 $$$$ ZINC04215193 3D Structure written by MMmdl. 74 77 0 0 1 0 999 V2000 -0.5627 -1.6834 -2.6649 C 0 0 0 0 0 0 -1.3813 -0.9534 -1.5729 C 0 0 0 0 0 0 -2.7533 -0.5604 -2.1726 C 0 0 0 0 0 0 -1.5002 -1.7743 -0.2682 C 0 0 0 0 0 0 -2.6238 -1.6308 0.5859 C 0 0 0 0 0 0 -2.5227 -1.9561 1.9527 C 0 0 0 0 0 0 -1.2858 -2.4010 2.4600 C 0 0 0 0 0 0 -0.2802 -2.8326 1.5712 C 0 0 0 0 0 0 -0.3891 -2.5143 0.2064 C 0 0 0 0 0 0 -0.9695 -2.1718 3.8857 C 0 0 0 0 0 0 -1.7157 -2.4522 4.8197 O 0 0 0 0 0 0 0.3188 -1.3619 4.1484 C 0 0 0 0 0 0 0.3148 0.1171 3.6406 C 0 0 0 0 0 0 0.2023 0.2872 2.1006 C 0 0 0 0 0 0 -0.5149 2.6862 2.0954 C 0 0 0 0 0 0 -0.4139 4.0010 1.3025 C 0 0 0 0 0 0 1.0438 4.4819 1.2219 C 0 0 0 0 0 0 1.8966 3.3787 0.5842 C 0 0 0 0 0 0 1.7938 2.0685 1.3810 C 0 0 0 0 0 0 1.1547 5.6354 0.3997 O 0 0 0 0 0 0 0.9002 6.8873 1.0357 C 0 0 0 0 0 0 1.9980 7.2412 2.0312 C 0 0 0 0 0 0 3.3527 7.1128 1.6590 C 0 0 0 0 0 0 4.3743 7.4369 2.5728 C 0 0 0 0 0 0 4.0444 7.8943 3.8633 C 0 0 0 0 0 0 2.6934 8.0297 4.2383 C 0 0 0 0 0 0 1.6719 7.7052 3.3238 C 0 0 0 0 0 0 0.7150 8.0026 0.0143 C 0 0 0 0 0 0 1.1027 7.8245 -1.3325 C 0 0 0 0 0 0 0.9327 8.8658 -2.2659 C 0 0 0 0 0 0 0.3774 10.0939 -1.8589 C 0 0 0 0 0 0 -0.0072 10.2805 -0.5174 C 0 0 0 0 0 0 0.1618 9.2383 0.4153 C 0 0 0 0 0 0 -0.6267 0.3266 -1.1031 C 0 0 0 0 0 0 0.6203 0.3143 -1.0066 O 0 0 0 0 0 0 -0.9887 -2.6613 -2.8859 H 0 0 0 0 0 0 -0.5536 -1.1077 -3.5904 H 0 0 0 0 0 0 0.4822 -1.8265 -2.3920 H 0 0 0 0 0 0 -3.3224 0.1070 -1.5255 H 0 0 0 0 0 0 -2.6249 -0.0276 -3.1148 H 0 0 0 0 0 0 -3.3636 -1.4410 -2.3696 H 0 0 0 0 0 0 -3.5130 -1.1162 0.2565 H 0 0 0 0 0 0 -3.3227 -1.6765 2.6241 H 0 0 0 0 0 0 0.6515 -3.2387 1.9374 H 0 0 0 0 0 0 0.4729 -2.6809 -0.4212 H 0 0 0 0 0 0 1.1620 -1.9004 3.7172 H 0 0 0 0 0 0 0.4848 -1.3660 5.2258 H 0 0 0 0 0 0 -0.5013 0.6504 4.1294 H 0 0 0 0 0 0 1.2346 0.5888 3.9858 H 0 0 0 0 0 0 0.8895 -0.3862 1.5878 H 0 0 0 0 0 0 -0.7991 0.0185 1.7862 H 0 0 0 0 0 0 -1.5444 2.3256 2.0620 H 0 0 0 0 0 0 -0.2659 2.8655 3.1413 H 0 0 0 0 0 0 -1.0494 4.7561 1.7640 H 0 0 0 0 0 0 -0.8053 3.8479 0.2942 H 0 0 0 0 0 0 1.4279 4.6790 2.2241 H 0 0 0 0 0 0 2.9372 3.6984 0.5214 H 0 0 0 0 0 0 1.5671 3.2031 -0.4426 H 0 0 0 0 0 0 2.2528 2.1867 2.3626 H 0 0 0 0 0 0 2.3496 1.2901 0.8552 H 0 0 0 0 0 0 -0.0462 6.8113 1.5724 H 0 0 0 0 0 0 3.6021 6.7669 0.6657 H 0 0 0 0 0 0 5.4100 7.3399 2.2806 H 0 0 0 0 0 0 4.8280 8.1478 4.5629 H 0 0 0 0 0 0 2.4415 8.3879 5.2261 H 0 0 0 0 0 0 0.6381 7.8170 3.6159 H 0 0 0 0 0 0 1.5299 6.8863 -1.6562 H 0 0 0 0 0 0 1.2285 8.7198 -3.2948 H 0 0 0 0 0 0 0.2476 10.8920 -2.5756 H 0 0 0 0 0 0 -0.4308 11.2235 -0.2037 H 0 0 0 0 0 0 -0.1309 9.3904 1.4436 H 0 0 0 0 0 0 0.3811 1.6456 1.5339 N 0 3 0 0 0 0 0.0356 1.5030 0.5655 H 0 0 0 0 0 0 -1.2665 1.2674 -0.5806 O 0 5 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 4 1 0 0 0 2 34 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 72 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 15 72 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 59 1 0 0 0 19 60 1 0 0 0 19 72 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 61 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 63 1 0 0 0 25 26 2 0 0 0 25 64 1 0 0 0 26 27 1 0 0 0 26 65 1 0 0 0 27 66 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 67 1 0 0 0 30 31 1 0 0 0 30 68 1 0 0 0 31 32 2 0 0 0 31 69 1 0 0 0 32 33 1 0 0 0 32 70 1 0 0 0 33 71 1 0 0 0 34 35 2 0 0 0 34 74 1 0 0 0 72 73 1 0 0 0 M CHG 2 72 1 74 -1 M END > ZINC04215193 > -24.5616 > 5.47628e-05 > 1 $$$$ ZINC04229910 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -4.9731 11.2414 3.7634 C 0 0 0 0 0 0 -6.0646 10.9815 2.8945 O 0 0 0 0 0 0 -5.9825 9.9088 2.0301 C 0 0 0 0 0 0 -4.8676 9.0354 1.9665 C 0 0 0 0 0 0 -4.8435 7.9541 1.0612 C 0 0 0 0 0 0 -5.9501 7.7466 0.2104 C 0 0 0 0 0 0 -7.0613 8.6070 0.2652 C 0 0 0 0 0 0 -7.0865 9.6932 1.1739 C 0 0 0 0 0 0 -8.1401 10.5764 1.2821 O 0 0 0 0 0 0 -9.2821 10.3863 0.4569 C 0 0 0 0 0 0 -10.3611 11.4270 0.7041 C 0 0 0 0 0 0 -10.3035 12.2830 1.8259 C 0 0 0 0 0 0 -11.3185 13.2351 2.0451 C 0 0 0 0 0 0 -12.3982 13.3344 1.1464 C 0 0 0 0 0 0 -12.4630 12.4801 0.0288 C 0 0 0 0 0 0 -11.4477 11.5282 -0.1903 C 0 0 0 0 0 0 -3.6674 7.0700 1.0261 C 0 0 0 0 0 0 -3.5882 6.0690 0.2241 N 0 0 0 0 0 0 -2.4590 5.3209 0.2762 N 0 0 0 0 0 0 -2.2168 4.2455 -0.4852 C 0 0 0 0 0 0 -2.9827 3.7838 -1.3345 O 0 0 0 0 0 0 -0.8446 3.5846 -0.2106 C 0 0 0 0 0 0 -0.1132 4.0260 0.6816 O 0 0 0 0 0 0 -0.5855 2.5346 -1.0053 N 0 0 0 0 0 0 0.5440 1.6639 -1.0371 C 0 0 0 0 0 0 1.8109 2.0948 -0.5699 C 0 0 0 0 0 0 2.9291 1.2442 -0.6235 C 0 0 0 0 0 0 2.8042 -0.0475 -1.1591 C 0 0 0 0 0 0 1.5572 -0.4874 -1.6377 C 0 0 0 0 0 0 0.4155 0.3487 -1.5771 C 0 0 0 0 0 0 -0.8940 -0.1730 -2.1140 C 0 0 0 0 0 0 -1.6521 0.5635 -2.7430 O 0 0 0 0 0 0 -1.1650 -1.4459 -1.7761 N 0 0 0 0 0 0 -2.2863 -2.2522 -2.1120 C 0 0 0 0 0 0 -3.1762 -1.9585 -3.1749 C 0 0 0 0 0 0 -4.2565 -2.8178 -3.4552 C 0 0 0 0 0 0 -4.4555 -3.9783 -2.6856 C 0 0 0 0 0 0 -3.5704 -4.2822 -1.6352 C 0 0 0 0 0 0 -2.4892 -3.4250 -1.3523 C 0 0 0 0 0 0 -5.7774 -5.0299 -3.0315 Cl 0 0 0 0 0 0 -4.0600 11.4519 3.2051 H 0 0 0 0 0 0 -5.1983 12.1197 4.3682 H 0 0 0 0 0 0 -4.7990 10.4082 4.4455 H 0 0 0 0 0 0 -4.0155 9.1823 2.6114 H 0 0 0 0 0 0 -5.9547 6.9245 -0.4921 H 0 0 0 0 0 0 -7.8832 8.4091 -0.4048 H 0 0 0 0 0 0 -8.9912 10.4396 -0.5935 H 0 0 0 0 0 0 -9.7166 9.4025 0.6407 H 0 0 0 0 0 0 -9.4795 12.2135 2.5220 H 0 0 0 0 0 0 -11.2670 13.8884 2.9039 H 0 0 0 0 0 0 -13.1762 14.0649 1.3152 H 0 0 0 0 0 0 -13.2917 12.5547 -0.6603 H 0 0 0 0 0 0 -11.5040 10.8746 -1.0486 H 0 0 0 0 0 0 -2.8467 7.2888 1.7116 H 0 0 0 0 0 0 -1.7408 5.5832 0.9386 H 0 0 0 0 0 0 -1.3567 2.3072 -1.6307 H 0 0 0 0 0 0 1.9531 3.0891 -0.1734 H 0 0 0 0 0 0 3.8866 1.5919 -0.2631 H 0 0 0 0 0 0 3.6680 -0.6951 -1.2139 H 0 0 0 0 0 0 1.4913 -1.4749 -2.0715 H 0 0 0 0 0 0 -0.4878 -1.8607 -1.1570 H 0 0 0 0 0 0 -3.0513 -1.0835 -3.7952 H 0 0 0 0 0 0 -4.9335 -2.5859 -4.2642 H 0 0 0 0 0 0 -3.7239 -5.1748 -1.0468 H 0 0 0 0 0 0 -1.8234 -3.6773 -0.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 40 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 M END > ZINC04229910 > 50.9365 > 7.1541e-05 > 1 $$$$ ZINC04230185 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -5.0353 -0.4336 -0.6323 C 0 0 0 0 0 0 -3.8837 -1.1366 -0.2435 C 0 0 0 0 0 0 -2.6181 -0.5359 -0.3640 C 0 0 0 0 0 0 -2.4824 0.7841 -0.8627 C 0 0 0 0 0 0 -3.6533 1.4994 -1.2557 C 0 0 0 0 0 0 -4.9177 0.8725 -1.1403 C 0 0 0 0 0 0 -3.5861 2.8959 -1.8202 C 0 0 0 0 0 0 -2.6769 3.2397 -2.5737 O 0 0 0 0 0 0 -4.5403 3.7337 -1.3930 N 0 0 0 0 0 0 -4.6542 5.1372 -1.7704 C 0 0 0 0 0 0 -3.7761 6.0159 -0.8560 C 0 0 0 0 0 0 -3.9389 7.5084 -1.1855 C 0 0 0 0 0 0 -5.4121 7.9402 -1.1150 C 0 0 0 0 0 0 -6.2873 7.0695 -2.0304 C 0 0 0 0 0 0 -6.1294 5.5768 -1.6985 C 0 0 0 0 0 0 -1.1992 1.3911 -1.0047 N 0 0 0 0 0 0 -0.0458 1.1370 -0.3673 C 0 0 0 0 0 0 0.1426 0.2676 0.4899 O 0 0 0 0 0 0 1.1135 2.0724 -0.7875 C 0 0 0 0 0 0 0.9263 2.9956 -1.5836 O 0 0 0 0 0 0 2.2830 1.7746 -0.2057 N 0 0 0 0 0 0 3.4439 2.4436 -0.4111 N 0 0 0 0 0 0 4.4788 2.0352 0.2321 C 0 0 0 0 0 0 5.7936 2.6807 0.0898 C 0 0 0 0 0 0 5.9916 3.7782 -0.7798 C 0 0 0 0 0 0 7.2618 4.3757 -0.8984 C 0 0 0 0 0 0 8.3540 3.8806 -0.1586 C 0 0 0 0 0 0 8.1558 2.7952 0.7242 C 0 0 0 0 0 0 6.8860 2.1963 0.8414 C 0 0 0 0 0 0 9.5736 4.5022 -0.2736 O 0 0 0 0 0 0 10.6545 3.8323 -0.7463 C 0 0 0 0 0 0 10.6353 2.6544 -1.1100 O 0 0 0 0 0 0 11.8849 4.6742 -0.7821 C 0 0 0 0 0 0 13.0926 4.1148 -1.2613 C 0 0 0 0 0 0 14.2716 4.8847 -1.3072 C 0 0 0 0 0 0 14.2545 6.2236 -0.8734 C 0 0 0 0 0 0 13.0593 6.7911 -0.3946 C 0 0 0 0 0 0 11.8807 6.0227 -0.3486 C 0 0 0 0 0 0 13.0374 8.4311 0.1375 Cl 0 0 0 0 0 0 -6.0065 -0.9008 -0.5517 H 0 0 0 0 0 0 -3.9663 -2.1438 0.1386 H 0 0 0 0 0 0 -1.7556 -1.1177 -0.0755 H 0 0 0 0 0 0 -5.8132 1.3864 -1.4585 H 0 0 0 0 0 0 -5.2068 3.3665 -0.7334 H 0 0 0 0 0 0 -4.3135 5.2565 -2.8020 H 0 0 0 0 0 0 -4.0368 5.8460 0.1895 H 0 0 0 0 0 0 -2.7269 5.7343 -0.9619 H 0 0 0 0 0 0 -3.5466 7.7046 -2.1845 H 0 0 0 0 0 0 -3.3406 8.1078 -0.4983 H 0 0 0 0 0 0 -5.5058 8.9895 -1.3981 H 0 0 0 0 0 0 -5.7678 7.8667 -0.0862 H 0 0 0 0 0 0 -6.0123 7.2431 -3.0719 H 0 0 0 0 0 0 -7.3331 7.3638 -1.9354 H 0 0 0 0 0 0 -6.7307 4.9851 -2.3903 H 0 0 0 0 0 0 -6.5280 5.3890 -0.7004 H 0 0 0 0 0 0 -1.1415 2.1908 -1.6330 H 0 0 0 0 0 0 2.2877 0.9925 0.4360 H 0 0 0 0 0 0 4.4017 1.1842 0.9113 H 0 0 0 0 0 0 5.1690 4.1700 -1.3623 H 0 0 0 0 0 0 7.3964 5.2159 -1.5641 H 0 0 0 0 0 0 8.9812 2.4140 1.3079 H 0 0 0 0 0 0 6.7587 1.3611 1.5150 H 0 0 0 0 0 0 13.1189 3.0870 -1.5982 H 0 0 0 0 0 0 15.1888 4.4479 -1.6756 H 0 0 0 0 0 0 15.1564 6.8171 -0.9072 H 0 0 0 0 0 0 10.9795 6.4873 0.0243 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 56 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 57 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 66 1 0 0 0 M END > ZINC04230185 > 43.2722 > 6.03072e-05 > 1 $$$$ ZINC04230212 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -0.6688 9.0981 1.2464 C 0 0 0 0 0 0 -1.8631 8.3664 1.3487 C 0 0 0 0 0 0 -1.8765 6.9885 1.0607 C 0 0 0 0 0 0 -0.6943 6.3052 0.6687 C 0 0 0 0 0 0 0.5036 7.0682 0.5572 C 0 0 0 0 0 0 0.5116 8.4485 0.8484 C 0 0 0 0 0 0 1.7065 6.4618 0.1482 C 0 0 0 0 0 0 1.7367 5.0940 -0.1598 C 0 0 0 0 0 0 0.5644 4.3276 -0.0516 C 0 0 0 0 0 0 -0.6606 4.9071 0.3661 C 0 0 0 0 0 0 -1.8485 3.9993 0.4789 C 0 0 0 0 0 0 -2.7439 4.1205 1.3175 O 0 0 0 0 0 0 -1.8230 3.0116 -0.4523 O 0 0 0 0 0 0 -2.8227 2.0727 -0.4908 C 0 0 0 0 0 0 -2.8741 1.0290 0.4578 C 0 0 0 0 0 0 -3.8843 0.0504 0.3813 C 0 0 0 0 0 0 -4.8493 0.0950 -0.6518 C 0 0 0 0 0 0 -4.7826 1.1317 -1.6081 C 0 0 0 0 0 0 -3.7713 2.1099 -1.5324 C 0 0 0 0 0 0 -5.9162 -0.9131 -0.7565 C 0 0 0 0 0 0 -6.0091 -1.8982 0.0635 N 0 0 0 0 0 0 -7.0329 -2.7665 -0.1253 N 0 0 0 0 0 0 -7.2683 -3.8499 0.6268 C 0 0 0 0 0 0 -6.5867 -4.2144 1.5878 O 0 0 0 0 0 0 -8.5110 -4.6577 0.1812 C 0 0 0 0 0 0 -9.1329 -4.3239 -0.8327 O 0 0 0 0 0 0 -8.7907 -5.6983 0.9812 N 0 0 0 0 0 0 -9.8131 -6.6881 0.8803 C 0 0 0 0 0 0 -11.0146 -6.4317 0.1732 C 0 0 0 0 0 0 -12.0273 -7.4039 0.0924 C 0 0 0 0 0 0 -11.8629 -8.6447 0.7286 C 0 0 0 0 0 0 -10.6821 -8.9112 1.4444 C 0 0 0 0 0 0 -9.6452 -7.9504 1.5251 C 0 0 0 0 0 0 -8.4074 -8.2855 2.3180 C 0 0 0 0 0 0 -7.8430 -7.4418 3.0125 O 0 0 0 0 0 0 -7.9440 -9.5323 2.1582 N 0 0 0 0 0 0 -6.7447 -10.0684 2.7903 C 0 0 0 0 0 0 -5.4943 -9.7279 1.9536 C 0 0 0 0 0 0 -4.2257 -10.3486 2.5602 C 0 0 0 0 0 0 -4.3743 -11.8682 2.7354 C 0 0 0 0 0 0 -5.6163 -12.2086 3.5742 C 0 0 0 0 0 0 -6.8866 -11.5927 2.9657 C 0 0 0 0 0 0 -0.6587 10.1554 1.4682 H 0 0 0 0 0 0 -2.7754 8.8614 1.6489 H 0 0 0 0 0 0 -2.8260 6.4856 1.1483 H 0 0 0 0 0 0 1.4257 9.0181 0.7652 H 0 0 0 0 0 0 2.6122 7.0450 0.0654 H 0 0 0 0 0 0 2.6611 4.6307 -0.4736 H 0 0 0 0 0 0 0.6249 3.2729 -0.2802 H 0 0 0 0 0 0 -2.1429 0.9805 1.2517 H 0 0 0 0 0 0 -3.9127 -0.7359 1.1232 H 0 0 0 0 0 0 -5.5054 1.1832 -2.4095 H 0 0 0 0 0 0 -3.7260 2.8949 -2.2733 H 0 0 0 0 0 0 -6.6413 -0.8026 -1.5649 H 0 0 0 0 0 0 -7.6715 -2.5949 -0.8910 H 0 0 0 0 0 0 -8.1122 -5.8200 1.7312 H 0 0 0 0 0 0 -11.1888 -5.4823 -0.3105 H 0 0 0 0 0 0 -12.9361 -7.1891 -0.4510 H 0 0 0 0 0 0 -12.6473 -9.3864 0.6771 H 0 0 0 0 0 0 -10.5863 -9.8618 1.9489 H 0 0 0 0 0 0 -8.4502 -10.1285 1.5238 H 0 0 0 0 0 0 -6.6348 -9.6207 3.7812 H 0 0 0 0 0 0 -5.6188 -10.0866 0.9310 H 0 0 0 0 0 0 -5.3716 -8.6453 1.8879 H 0 0 0 0 0 0 -4.0218 -9.8862 3.5272 H 0 0 0 0 0 0 -3.3652 -10.1279 1.9276 H 0 0 0 0 0 0 -3.4810 -12.2767 3.2099 H 0 0 0 0 0 0 -4.4480 -12.3454 1.7571 H 0 0 0 0 0 0 -5.4825 -11.8388 4.5919 H 0 0 0 0 0 0 -5.7274 -13.2908 3.6525 H 0 0 0 0 0 0 -7.7417 -11.8182 3.6045 H 0 0 0 0 0 0 -7.0853 -12.0638 2.0019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 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 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 49 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 42 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 41 42 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 42 72 1 0 0 0 M END > ZINC04230212 > 60.4124 > 0.00010512 > 1 $$$$ ZINC04230225 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.0947 -3.1277 -10.2859 C 0 0 0 0 0 0 -0.9294 -2.5424 -9.1403 C 0 0 0 0 0 0 -1.1101 -1.0248 -9.2533 C 0 0 0 0 0 0 -1.8919 -0.5864 -8.1527 O 0 0 0 0 0 0 -2.1547 0.7610 -8.0335 C 0 0 0 0 0 0 -2.8896 1.1703 -6.9040 C 0 0 0 0 0 0 -3.2083 2.5270 -6.7020 C 0 0 0 0 0 0 -2.7844 3.5073 -7.6230 C 0 0 0 0 0 0 -2.0549 3.1002 -8.7603 C 0 0 0 0 0 0 -1.7403 1.7425 -8.9674 C 0 0 0 0 0 0 -3.1047 4.9276 -7.4280 C 0 0 0 0 0 0 -2.9576 5.7826 -6.2858 C 0 0 0 0 0 0 -3.4430 6.9841 -6.7225 C 0 0 0 0 0 0 -3.8318 6.8485 -8.0387 N 0 0 0 0 0 0 -3.6190 5.5850 -8.4598 N 0 0 0 0 0 0 -4.3913 7.8233 -8.9075 C 0 0 0 0 0 0 -4.2834 9.2015 -8.6077 C 0 0 0 0 0 0 -4.8429 10.1658 -9.4695 C 0 0 0 0 0 0 -5.5148 9.7629 -10.6390 C 0 0 0 0 0 0 -5.6247 8.3942 -10.9481 C 0 0 0 0 0 0 -5.0650 7.4297 -10.0875 C 0 0 0 0 0 0 -2.4201 5.5426 -4.9424 C 0 0 0 0 0 0 -1.9481 4.4066 -4.5802 N 0 0 0 0 0 0 -1.4742 4.2926 -3.3173 N 0 0 0 0 0 0 -1.0431 3.1375 -2.7889 C 0 0 0 0 0 0 -1.0582 2.0614 -3.3859 O 0 0 0 0 0 0 -0.5173 3.1826 -1.3588 C 0 0 0 0 0 0 -0.5730 1.8761 -0.7091 N 0 0 2 0 0 0 0.3163 1.6369 0.7267 S 0 0 0 0 0 0 0.2897 0.1970 1.0095 O 0 0 0 0 0 0 1.5852 2.3639 0.5782 O 0 0 0 0 0 0 -0.6838 2.4811 1.9495 C 0 0 0 0 0 0 -0.1009 3.4475 2.7930 C 0 0 0 0 0 0 -0.9034 4.1244 3.7345 C 0 0 0 0 0 0 -2.2806 3.8359 3.8247 C 0 0 0 0 0 0 -2.8593 2.8707 2.9755 C 0 0 0 0 0 0 -2.0598 2.1918 2.0331 C 0 0 0 0 0 0 -3.2602 4.6699 4.9719 Cl 0 0 0 0 0 0 0.9051 -2.6930 -10.3067 H 0 0 0 0 0 0 0.0145 -4.2067 -10.1748 H 0 0 0 0 0 0 -0.5637 -2.9387 -11.2519 H 0 0 0 0 0 0 -0.4548 -2.7781 -8.1871 H 0 0 0 0 0 0 -1.9090 -3.0215 -9.1221 H 0 0 0 0 0 0 -1.6096 -0.7800 -10.1921 H 0 0 0 0 0 0 -0.1353 -0.5341 -9.2439 H 0 0 0 0 0 0 -3.2074 0.4342 -6.1804 H 0 0 0 0 0 0 -3.7730 2.8126 -5.8275 H 0 0 0 0 0 0 -1.7367 3.8399 -9.4805 H 0 0 0 0 0 0 -1.1804 1.4817 -9.8517 H 0 0 0 0 0 0 -3.5393 7.9222 -6.1985 H 0 0 0 0 0 0 -3.7635 9.5383 -7.7248 H 0 0 0 0 0 0 -4.7539 11.2169 -9.2357 H 0 0 0 0 0 0 -5.9430 10.5023 -11.3007 H 0 0 0 0 0 0 -6.1374 8.0806 -11.8460 H 0 0 0 0 0 0 -5.1578 6.3821 -10.3369 H 0 0 0 0 0 0 -2.4323 6.3791 -4.2421 H 0 0 0 0 0 0 -1.4556 5.1383 -2.7701 H 0 0 0 0 0 0 -1.0780 3.9033 -0.7639 H 0 0 0 0 0 0 0.5180 3.5234 -1.4020 H 0 0 0 0 0 0 -0.3547 1.1482 -1.3934 H 0 0 0 0 0 0 0.9556 3.6606 2.7150 H 0 0 0 0 0 0 -0.4647 4.8640 4.3886 H 0 0 0 0 0 0 -3.9147 2.6515 3.0489 H 0 0 0 0 0 0 -2.4870 1.4488 1.3747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 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 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 50 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 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 M END > ZINC04230225 > -13.0788 > 7.86734e-05 > 1 > 28_R_29_27_60 $$$$ ZINC04240291 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -10.9001 -1.8343 -3.1965 C 0 0 0 0 0 0 -11.1889 -0.7482 -4.2547 C 0 0 0 0 0 0 -12.6713 -0.3476 -4.1600 C 0 0 0 0 0 0 -10.9020 -1.2530 -5.6850 C 0 0 0 0 0 0 -10.4839 0.4677 -3.9713 O 0 0 0 0 0 0 -9.1360 0.5810 -3.9457 C 0 0 0 0 0 0 -8.3321 -0.3241 -4.1579 O 0 0 0 0 0 0 -8.8267 1.8884 -3.6401 N 0 0 0 0 0 0 -7.4607 2.3766 -3.5255 C 0 0 0 0 0 0 -7.4523 3.8732 -3.1847 C 0 0 0 0 0 0 -6.0313 4.4376 -3.0503 C 0 0 0 0 0 0 -6.0231 5.9348 -2.6979 C 0 0 0 0 0 0 -4.6304 6.6091 -2.6950 C 0 0 1 0 0 0 -4.1707 6.4753 -3.6764 H 0 0 0 0 0 0 -4.7932 8.1447 -2.4792 C 0 0 0 0 0 0 -3.5175 8.9058 -2.0922 C 0 0 0 0 0 0 -3.0945 9.7587 -2.9008 O 0 0 0 0 0 0 -3.7409 6.0133 -1.6979 N 0 0 0 0 0 0 -2.8621 4.9800 -1.9394 C 0 0 0 0 0 0 -2.8468 4.2257 -2.9139 O 0 0 0 0 0 0 -2.0021 4.9243 -0.9263 O 0 0 0 0 0 0 -0.9385 3.9920 -0.9678 C 0 0 0 0 0 0 0.0815 4.2988 0.1396 C 0 0 1 0 0 0 -0.4567 4.0854 1.5507 C 0 0 0 0 0 0 -1.5272 4.7604 2.1666 C 0 0 0 0 0 0 -1.8679 4.4118 3.4916 C 0 0 0 0 0 0 -1.1426 3.4114 4.1813 C 0 0 0 0 0 0 -0.0623 2.7491 3.5568 C 0 0 0 0 0 0 0.2681 3.1040 2.2366 C 0 0 0 0 0 0 1.3244 2.6190 1.3594 C 0 0 0 0 0 0 1.2380 3.3080 0.1447 C 0 0 0 0 0 0 2.1473 3.0593 -0.8999 C 0 0 0 0 0 0 3.1520 2.0878 -0.6968 C 0 0 0 0 0 0 3.2376 1.3874 0.5300 C 0 0 0 0 0 0 2.3211 1.6502 1.5724 C 0 0 0 0 0 0 -11.0808 -1.4620 -2.1877 H 0 0 0 0 0 0 -11.5345 -2.7082 -3.3451 H 0 0 0 0 0 0 -9.8673 -2.1811 -3.2373 H 0 0 0 0 0 0 -12.9169 0.4341 -4.8798 H 0 0 0 0 0 0 -13.3279 -1.1954 -4.3575 H 0 0 0 0 0 0 -12.9156 0.0343 -3.1680 H 0 0 0 0 0 0 -9.8693 -1.5816 -5.8036 H 0 0 0 0 0 0 -11.5365 -2.1026 -5.9379 H 0 0 0 0 0 0 -11.0840 -0.4724 -6.4242 H 0 0 0 0 0 0 -9.6048 2.5104 -3.4934 H 0 0 0 0 0 0 -6.9321 2.1984 -4.4638 H 0 0 0 0 0 0 -6.9371 1.8090 -2.7539 H 0 0 0 0 0 0 -7.9912 4.0399 -2.2510 H 0 0 0 0 0 0 -7.9860 4.4279 -3.9577 H 0 0 0 0 0 0 -5.4833 4.2827 -3.9807 H 0 0 0 0 0 0 -5.4978 3.8787 -2.2815 H 0 0 0 0 0 0 -6.4936 6.0773 -1.7243 H 0 0 0 0 0 0 -6.6525 6.4630 -3.4152 H 0 0 0 0 0 0 -5.2172 8.6043 -3.3719 H 0 0 0 0 0 0 -5.5050 8.3311 -1.6757 H 0 0 0 0 0 0 -3.4431 6.6525 -0.9611 H 0 0 0 0 0 0 -0.4458 4.0476 -1.9397 H 0 0 0 0 0 0 -1.3321 2.9807 -0.8588 H 0 0 0 0 0 0 0.4665 5.3147 0.0425 H 0 0 0 0 0 0 -2.0757 5.5286 1.6375 H 0 0 0 0 0 0 -2.6887 4.9182 3.9786 H 0 0 0 0 0 0 -1.4145 3.1573 5.1949 H 0 0 0 0 0 0 0.5002 1.9917 4.0810 H 0 0 0 0 0 0 2.0776 3.5979 -1.8342 H 0 0 0 0 0 0 3.8603 1.8793 -1.4855 H 0 0 0 0 0 0 4.0115 0.6476 0.6718 H 0 0 0 0 0 0 2.3837 1.1227 2.5122 H 0 0 0 0 0 0 -3.0070 8.6341 -0.9803 O 0 5 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 2 0 0 0 16 68 1 0 0 0 18 19 1 0 0 0 18 56 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 57 1 0 0 0 22 58 1 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 67 1 0 0 0 M CHG 1 68 -1 M END > ZINC04240291 > 13_S_18_15_12_14 > 23_ANR_22_24_31_59 > -6.45963 > 8.97692e-05 > 1 > 13_S_18_15_12_14 > 23_ANR_22_24_31_59 $$$$ ZINC04259316 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 10.4199 -1.4158 -1.2069 C 0 0 0 0 0 0 10.2558 -1.0995 0.1560 C 0 0 0 0 0 0 9.9089 0.2114 0.5381 C 0 0 0 0 0 0 9.7203 1.2087 -0.4392 C 0 0 0 0 0 0 9.8940 0.8908 -1.8038 C 0 0 0 0 0 0 10.2402 -0.4199 -2.1867 C 0 0 0 0 0 0 9.3851 2.4786 -0.0445 O 0 0 0 0 0 0 8.2354 3.0236 -0.5566 C 0 0 0 0 0 0 8.2987 4.2673 -1.2134 C 0 0 0 0 0 0 7.1301 4.8471 -1.7425 C 0 0 0 0 0 0 5.8935 4.1854 -1.6121 C 0 0 0 0 0 0 5.8155 2.9390 -0.9477 C 0 0 0 0 0 0 6.9930 2.3673 -0.4191 C 0 0 0 0 0 0 4.5398 2.2231 -0.7936 C 0 0 0 0 0 0 3.4338 2.6886 -1.2537 N 0 0 0 0 0 0 2.3190 1.9434 -1.0548 N 0 0 0 0 0 0 1.0885 2.2797 -1.4644 C 0 0 0 0 0 0 0.7951 3.3111 -2.0737 O 0 0 0 0 0 0 0.0047 1.2372 -1.0979 C 0 0 0 0 0 0 0.3042 0.2457 -0.4248 O 0 0 0 0 0 0 -1.2150 1.5429 -1.5671 N 0 0 0 0 0 0 -2.4600 0.8658 -1.4040 C 0 0 0 0 0 0 -2.5082 -0.5236 -1.1270 C 0 0 0 0 0 0 -3.7382 -1.1901 -0.9851 C 0 0 0 0 0 0 -4.9421 -0.4825 -1.1312 C 0 0 0 0 0 0 -4.9124 0.8940 -1.4180 C 0 0 0 0 0 0 -3.6839 1.5854 -1.5504 C 0 0 0 0 0 0 -3.7125 3.0580 -1.8722 C 0 0 0 0 0 0 -2.8990 3.5612 -2.6452 O 0 0 0 0 0 0 -4.6355 3.7711 -1.2131 N 0 0 0 0 0 0 -4.8238 5.2118 -1.3313 C 0 0 0 0 0 0 -3.8738 5.9615 -0.3748 C 0 0 0 0 0 0 -4.1077 7.4798 -0.4258 C 0 0 0 0 0 0 -5.5748 7.8308 -0.1322 C 0 0 0 0 0 0 -6.5221 7.0893 -1.0887 C 0 0 0 0 0 0 -6.2928 5.5702 -1.0349 C 0 0 0 0 0 0 10.6871 -2.4210 -1.5004 H 0 0 0 0 0 0 10.3981 -1.8612 0.9088 H 0 0 0 0 0 0 9.7860 0.4555 1.5831 H 0 0 0 0 0 0 9.7593 1.6535 -2.5569 H 0 0 0 0 0 0 10.3696 -0.6597 -3.2321 H 0 0 0 0 0 0 9.2475 4.7747 -1.3117 H 0 0 0 0 0 0 7.1805 5.8004 -2.2485 H 0 0 0 0 0 0 5.0040 4.6423 -2.0243 H 0 0 0 0 0 0 6.9539 1.4169 0.0933 H 0 0 0 0 0 0 4.5557 1.2663 -0.2685 H 0 0 0 0 0 0 2.4115 1.0677 -0.5566 H 0 0 0 0 0 0 -1.2439 2.4378 -2.0528 H 0 0 0 0 0 0 -1.6053 -1.1074 -1.0294 H 0 0 0 0 0 0 -3.7539 -2.2496 -0.7742 H 0 0 0 0 0 0 -5.8870 -0.9981 -1.0350 H 0 0 0 0 0 0 -5.8494 1.4148 -1.5527 H 0 0 0 0 0 0 -5.2173 3.2707 -0.5609 H 0 0 0 0 0 0 -4.5994 5.5165 -2.3566 H 0 0 0 0 0 0 -4.0159 5.6080 0.6474 H 0 0 0 0 0 0 -2.8356 5.7464 -0.6340 H 0 0 0 0 0 0 -3.8304 7.8570 -1.4113 H 0 0 0 0 0 0 -3.4536 7.9805 0.2890 H 0 0 0 0 0 0 -5.7242 8.9078 -0.2206 H 0 0 0 0 0 0 -5.8154 7.5710 0.8997 H 0 0 0 0 0 0 -6.3655 7.4464 -2.1077 H 0 0 0 0 0 0 -7.5585 7.3190 -0.8384 H 0 0 0 0 0 0 -6.9506 5.0777 -1.7525 H 0 0 0 0 0 0 -6.5767 5.2012 -0.0482 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 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 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 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 20 2 0 0 0 19 21 1 0 0 0 21 22 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC04259316 > 40.2952 > 5.37783e-05 > 1 $$$$ ZINC04259337 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.8028 1.7156 4.4722 C 0 0 0 0 0 0 -2.2573 2.4085 3.2404 C 0 0 0 0 0 0 -0.8836 2.3165 2.9286 C 0 0 0 0 0 0 -0.3753 2.9637 1.7846 C 0 0 0 0 0 0 -1.2426 3.7049 0.9601 C 0 0 0 0 0 0 -2.6146 3.8000 1.2631 C 0 0 0 0 0 0 -3.1213 3.1519 2.4075 C 0 0 0 0 0 0 -0.5911 4.4946 -0.5099 S 0 0 0 0 0 0 0.4705 5.4315 -0.1249 O 0 0 0 0 0 0 -1.7145 4.9323 -1.3527 O 0 0 0 0 0 0 0.1787 3.2021 -1.3261 N 0 0 1 0 0 0 -0.6313 2.1929 -2.0166 C 0 0 0 0 0 0 -0.8975 2.5055 -3.4888 C 0 0 0 0 0 0 -0.5096 1.7238 -4.3540 O 0 0 0 0 0 0 -1.5276 3.6571 -3.7509 N 0 0 0 0 0 0 -1.8705 4.0893 -4.9852 N 0 0 0 0 0 0 -2.3963 5.2605 -5.0585 C 0 0 0 0 0 0 -2.8393 5.8448 -6.3415 C 0 0 0 0 0 0 -2.4419 7.1597 -6.7273 C 0 0 0 0 0 0 -1.6004 7.9695 -5.9189 C 0 0 0 0 0 0 -1.2244 9.2622 -6.3309 C 0 0 0 0 0 0 -1.6785 9.7713 -7.5596 C 0 0 0 0 0 0 -2.5075 8.9841 -8.3778 C 0 0 0 0 0 0 -2.8871 7.6882 -7.9703 C 0 0 0 0 0 0 -3.7142 6.9239 -8.8142 C 0 0 0 0 0 0 -4.1120 5.6340 -8.4302 C 0 0 0 0 0 0 -3.6824 5.0918 -7.2034 C 0 0 0 0 0 0 -4.1421 3.8527 -6.8344 O 0 0 0 0 0 0 -3.5620 2.7789 -7.5586 C 0 0 0 0 0 0 -3.9339 1.4466 -6.9393 C 0 0 0 0 0 0 -2.9388 0.6196 -6.3778 C 0 0 0 0 0 0 -3.2896 -0.6124 -5.7917 C 0 0 0 0 0 0 -4.6356 -1.0233 -5.7685 C 0 0 0 0 0 0 -5.6316 -0.2018 -6.3303 C 0 0 0 0 0 0 -5.2819 1.0324 -6.9141 C 0 0 0 0 0 0 -4.9735 -2.2061 -5.2038 F 0 0 0 0 0 0 -2.2278 0.8180 4.7024 H 0 0 0 0 0 0 -2.7548 2.3838 5.3324 H 0 0 0 0 0 0 -3.8419 1.4189 4.3256 H 0 0 0 0 0 0 -0.2156 1.7516 3.5633 H 0 0 0 0 0 0 0.6733 2.9002 1.5319 H 0 0 0 0 0 0 -3.2702 4.3687 0.6198 H 0 0 0 0 0 0 -4.1736 3.2286 2.6422 H 0 0 0 0 0 0 0.9294 3.5533 -1.9199 H 0 0 0 0 0 0 -0.1132 1.2351 -1.9598 H 0 0 0 0 0 0 -1.5832 2.0599 -1.5011 H 0 0 0 0 0 0 -1.7661 4.2690 -2.9714 H 0 0 0 0 0 0 -2.5127 5.8687 -4.1597 H 0 0 0 0 0 0 -1.2196 7.6198 -4.9711 H 0 0 0 0 0 0 -0.5831 9.8631 -5.7021 H 0 0 0 0 0 0 -1.3889 10.7631 -7.8759 H 0 0 0 0 0 0 -2.8494 9.3815 -9.3225 H 0 0 0 0 0 0 -4.0556 7.3262 -9.7569 H 0 0 0 0 0 0 -4.7655 5.0628 -9.0727 H 0 0 0 0 0 0 -3.9085 2.7914 -8.5927 H 0 0 0 0 0 0 -2.4754 2.8834 -7.5833 H 0 0 0 0 0 0 -1.9048 0.9348 -6.3810 H 0 0 0 0 0 0 -2.5264 -1.2393 -5.3553 H 0 0 0 0 0 0 -6.6631 -0.5198 -6.3066 H 0 0 0 0 0 0 -6.0474 1.6677 -7.3350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 27 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 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 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 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 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 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04259337 > 1.03038 > 7.69223e-05 > 1 > 11_R_8_12_44 $$$$ ZINC04259941 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 4.1647 -2.9351 1.9182 C 0 0 0 0 0 0 5.2904 -2.1038 2.0644 C 0 0 0 0 0 0 5.1600 -0.7090 1.9184 C 0 0 0 0 0 0 3.9072 -0.1276 1.6252 C 0 0 0 0 0 0 2.7816 -0.9727 1.4803 C 0 0 0 0 0 0 2.9104 -2.3680 1.6261 C 0 0 0 0 0 0 3.8246 1.3367 1.4825 C 0 0 0 0 0 0 2.7155 2.0515 1.2075 C 0 0 0 0 0 0 2.7605 3.5165 1.0885 C 0 0 0 0 0 0 3.7845 4.1894 1.2254 O 0 0 0 0 0 0 1.5336 4.0133 0.8113 O 0 0 0 0 0 0 1.3369 5.3632 0.6418 C 0 0 0 0 0 0 0.4074 6.0241 1.4693 C 0 0 0 0 0 0 0.1598 7.4012 1.3063 C 0 0 0 0 0 0 0.8347 8.1377 0.3053 C 0 0 0 0 0 0 1.7558 7.4713 -0.5315 C 0 0 0 0 0 0 2.0011 6.0935 -0.3698 C 0 0 0 0 0 0 0.5987 9.5775 0.1136 C 0 0 0 0 0 0 -0.2468 10.2325 0.8261 N 0 0 0 0 0 0 -0.3824 11.5558 0.5652 N 0 0 0 0 0 0 -1.2224 12.3812 1.2041 C 0 0 0 0 0 0 -1.9929 12.0553 2.1103 O 0 0 0 0 0 0 -1.1627 13.8427 0.6981 C 0 0 0 0 0 0 -0.4444 14.1340 -0.2638 O 0 0 0 0 0 0 -1.9488 14.6829 1.3889 N 0 0 0 0 0 0 -2.1948 16.0757 1.2025 C 0 0 0 0 0 0 -1.2495 16.9062 0.5497 C 0 0 0 0 0 0 -1.4882 18.2821 0.3848 C 0 0 0 0 0 0 -2.6697 18.8551 0.8820 C 0 0 0 0 0 0 -3.6127 18.0478 1.5428 C 0 0 0 0 0 0 -3.3969 16.6579 1.7058 C 0 0 0 0 0 0 -4.4358 15.8441 2.4348 C 0 0 0 0 0 0 -4.1174 14.9397 3.2050 O 0 0 0 0 0 0 -5.7081 16.1363 2.1337 N 0 0 0 0 0 0 -6.8765 15.4582 2.6817 C 0 0 0 0 0 0 -7.2003 14.1919 1.8626 C 0 0 0 0 0 0 -8.4745 13.5014 2.3750 C 0 0 0 0 0 0 -9.6687 14.4687 2.3893 C 0 0 0 0 0 0 -9.3495 15.7281 3.2103 C 0 0 0 0 0 0 -8.0783 16.4226 2.6956 C 0 0 0 0 0 0 4.2632 -4.0053 2.0301 H 0 0 0 0 0 0 6.2552 -2.5349 2.2890 H 0 0 0 0 0 0 6.0342 -0.0845 2.0341 H 0 0 0 0 0 0 1.8060 -0.5705 1.2567 H 0 0 0 0 0 0 2.0445 -3.0041 1.5136 H 0 0 0 0 0 0 4.7566 1.8701 1.6155 H 0 0 0 0 0 0 1.7581 1.5765 1.0652 H 0 0 0 0 0 0 -0.1172 5.4741 2.2368 H 0 0 0 0 0 0 -0.5530 7.8887 1.9572 H 0 0 0 0 0 0 2.2826 8.0115 -1.3048 H 0 0 0 0 0 0 2.7089 5.5977 -1.0183 H 0 0 0 0 0 0 1.1703 10.0861 -0.6647 H 0 0 0 0 0 0 0.1866 11.9602 -0.1671 H 0 0 0 0 0 0 -2.4973 14.2165 2.1094 H 0 0 0 0 0 0 -0.3192 16.5082 0.1733 H 0 0 0 0 0 0 -0.7552 18.8984 -0.1153 H 0 0 0 0 0 0 -2.8463 19.9151 0.7666 H 0 0 0 0 0 0 -4.5030 18.5125 1.9411 H 0 0 0 0 0 0 -5.8595 16.8587 1.4485 H 0 0 0 0 0 0 -6.6650 15.1632 3.7126 H 0 0 0 0 0 0 -7.3267 14.4488 0.8100 H 0 0 0 0 0 0 -6.3647 13.4913 1.9109 H 0 0 0 0 0 0 -8.3003 13.1188 3.3819 H 0 0 0 0 0 0 -8.7029 12.6350 1.7533 H 0 0 0 0 0 0 -10.5469 13.9688 2.8002 H 0 0 0 0 0 0 -9.9256 14.7504 1.3671 H 0 0 0 0 0 0 -9.2185 15.4571 4.2590 H 0 0 0 0 0 0 -10.1924 16.4193 3.1744 H 0 0 0 0 0 0 -7.8573 17.2874 3.3228 H 0 0 0 0 0 0 -8.2628 16.8057 1.6909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 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 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 39 67 1 0 0 0 39 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 M END > ZINC04259941 > 41.124 > 9.9034e-05 > 1 $$$$ ZINC04260327 3D Structure written by MMmdl. 73 77 0 0 1 0 999 V2000 0.3272 1.3618 0.9596 C 0 0 0 0 0 0 -0.9147 2.0141 1.0369 C 0 0 0 0 0 0 -1.0257 3.3696 0.6726 C 0 0 0 0 0 0 0.1041 4.1026 0.2190 C 0 0 0 0 0 0 1.3546 3.4276 0.1561 C 0 0 0 0 0 0 1.4599 2.0693 0.5213 C 0 0 0 0 0 0 2.5102 4.1060 -0.2716 C 0 0 0 0 0 0 2.4358 5.4565 -0.6430 C 0 0 0 0 0 0 1.2093 6.1469 -0.5873 C 0 0 0 0 0 0 0.0278 5.4784 -0.1569 C 0 0 0 0 0 0 -1.2601 6.2077 -0.1137 C 0 0 0 0 0 0 -1.3479 7.4126 0.3237 N 0 0 0 0 0 0 -2.5614 8.0125 0.2919 N 0 0 0 0 0 0 -2.7667 9.2988 0.6012 C 0 0 0 0 0 0 -1.9071 10.0774 1.0231 O 0 0 0 0 0 0 -4.2068 9.7907 0.3408 C 0 0 0 0 0 0 -5.1516 8.9965 0.3210 O 0 0 0 0 0 0 -4.2615 11.1101 0.1160 N 0 0 0 0 0 0 -5.3578 11.9387 -0.2562 C 0 0 0 0 0 0 -6.6819 11.6048 0.1189 C 0 0 0 0 0 0 -7.7586 12.4434 -0.2208 C 0 0 0 0 0 0 -7.5275 13.6292 -0.9379 C 0 0 0 0 0 0 -6.2162 13.9787 -1.3088 C 0 0 0 0 0 0 -5.1188 13.1529 -0.9668 C 0 0 0 0 0 0 -3.7363 13.5579 -1.4127 C 0 0 0 0 0 0 -2.9281 12.7263 -1.8221 O 0 0 0 0 0 0 -3.4381 14.8559 -1.2712 N 0 0 0 0 0 0 -2.1395 15.4477 -1.5744 C 0 0 0 0 0 0 -1.9015 16.6772 -0.6776 C 0 0 0 0 0 0 -0.5594 17.3521 -1.0037 C 0 0 0 0 0 0 -0.4753 17.7371 -2.4893 C 0 0 0 0 0 0 -0.7143 16.5149 -3.3901 C 0 0 0 0 0 0 -2.0526 15.8321 -3.0653 C 0 0 0 0 0 0 1.1764 7.4515 -1.0165 O 0 0 0 0 0 0 1.8098 8.3734 -0.1371 C 0 0 0 0 0 0 1.6379 9.8135 -0.5895 C 0 0 0 0 0 0 0.4849 10.2074 -1.3019 C 0 0 0 0 0 0 0.3143 11.5506 -1.6922 C 0 0 0 0 0 0 1.2914 12.5088 -1.3653 C 0 0 0 0 0 0 2.4409 12.1227 -0.6504 C 0 0 0 0 0 0 2.6132 10.7791 -0.2606 C 0 0 0 0 0 0 1.1283 13.8014 -1.7345 F 0 0 0 0 0 0 0.4125 0.3218 1.2399 H 0 0 0 0 0 0 -1.7860 1.4746 1.3798 H 0 0 0 0 0 0 -1.9998 3.8250 0.7611 H 0 0 0 0 0 0 2.4125 1.5621 0.4689 H 0 0 0 0 0 0 3.4593 3.5925 -0.3245 H 0 0 0 0 0 0 3.3237 5.9630 -0.9916 H 0 0 0 0 0 0 -2.1529 5.6869 -0.4616 H 0 0 0 0 0 0 -3.3521 7.4783 -0.0421 H 0 0 0 0 0 0 -3.3351 11.5219 0.0736 H 0 0 0 0 0 0 -6.8915 10.7051 0.6788 H 0 0 0 0 0 0 -8.7634 12.1715 0.0686 H 0 0 0 0 0 0 -8.3571 14.2671 -1.2079 H 0 0 0 0 0 0 -6.0609 14.8838 -1.8781 H 0 0 0 0 0 0 -4.1503 15.4516 -0.8814 H 0 0 0 0 0 0 -1.3558 14.7176 -1.3570 H 0 0 0 0 0 0 -2.7080 17.4000 -0.8078 H 0 0 0 0 0 0 -1.9129 16.3818 0.3726 H 0 0 0 0 0 0 0.2588 16.6735 -0.7565 H 0 0 0 0 0 0 -0.4249 18.2369 -0.3806 H 0 0 0 0 0 0 0.5014 18.1720 -2.7058 H 0 0 0 0 0 0 -1.2128 18.5092 -2.7128 H 0 0 0 0 0 0 0.0990 15.7993 -3.2581 H 0 0 0 0 0 0 -0.6928 16.8131 -4.4388 H 0 0 0 0 0 0 -2.1640 14.9424 -3.6872 H 0 0 0 0 0 0 -2.8737 16.4997 -3.3291 H 0 0 0 0 0 0 1.3892 8.2797 0.8656 H 0 0 0 0 0 0 2.8748 8.1491 -0.0644 H 0 0 0 0 0 0 -0.2789 9.4803 -1.5370 H 0 0 0 0 0 0 -0.5700 11.8486 -2.2349 H 0 0 0 0 0 0 3.1857 12.8624 -0.3983 H 0 0 0 0 0 0 3.4930 10.4933 0.2966 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 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 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 48 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 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 50 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 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 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 33 67 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 68 1 0 0 0 35 69 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 70 1 0 0 0 38 39 1 0 0 0 38 71 1 0 0 0 39 40 2 0 0 0 39 42 1 0 0 0 40 41 1 0 0 0 40 72 1 0 0 0 41 73 1 0 0 0 M END > ZINC04260327 > 58.3379 > 8.49494e-05 > 1 $$$$ ZINC04261029 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.5571 -5.9977 -5.2811 C 0 0 0 0 0 0 1.4441 -6.7397 -4.0766 O 0 0 0 0 0 0 1.3641 -6.0550 -2.8810 C 0 0 0 0 0 0 1.3907 -4.6409 -2.7827 C 0 0 0 0 0 0 1.3041 -3.9989 -1.5298 C 0 0 0 0 0 0 1.1888 -4.7842 -0.3629 C 0 0 0 0 0 0 1.1616 -6.1877 -0.4491 C 0 0 0 0 0 0 1.2493 -6.8334 -1.7066 C 0 0 0 0 0 0 1.2302 -8.2028 -1.8669 O 0 0 0 0 0 0 1.0881 -9.0265 -0.7168 C 0 0 0 0 0 0 1.0651 -10.5068 -1.0583 C 0 0 0 0 0 0 0.9053 -10.9436 -2.3917 C 0 0 0 0 0 0 0.8750 -12.3203 -2.6889 C 0 0 0 0 0 0 1.0005 -13.2678 -1.6547 C 0 0 0 0 0 0 1.1550 -12.8378 -0.3227 C 0 0 0 0 0 0 1.1854 -11.4609 -0.0258 C 0 0 0 0 0 0 1.3359 -2.5286 -1.4695 C 0 0 0 0 0 0 1.2601 -1.8888 -0.3574 N 0 0 0 0 0 0 1.2993 -0.5357 -0.4093 N 0 0 0 0 0 0 1.1930 0.2551 0.6686 C 0 0 0 0 0 0 1.0453 -0.1688 1.8167 O 0 0 0 0 0 0 1.2726 1.7615 0.4294 C 0 0 0 0 0 0 0.4483 2.4369 1.4206 N 0 0 0 0 0 0 -0.5665 3.2603 1.1497 C 0 0 0 0 0 0 -0.8153 3.6589 0.0133 O 0 0 0 0 0 0 -1.3895 3.6596 2.3450 C 0 0 0 0 0 0 -1.8234 2.6359 3.2211 C 0 0 0 0 0 0 -2.6108 2.9300 4.3474 C 0 0 0 0 0 0 -2.9805 4.2579 4.6132 C 0 0 0 0 0 0 -2.5645 5.2946 3.7551 C 0 0 0 0 0 0 -1.7663 5.0108 2.6112 C 0 0 0 0 0 0 -1.3658 6.0981 1.7914 C 0 0 0 0 0 0 -1.7543 7.4174 2.0924 C 0 0 0 0 0 0 -2.5483 7.6793 3.2218 C 0 0 0 0 0 0 -2.9510 6.6185 4.0516 C 0 0 0 0 0 0 1.6074 -6.6879 -6.1232 H 0 0 0 0 0 0 0.6908 -5.3532 -5.4354 H 0 0 0 0 0 0 2.4663 -5.3954 -5.2948 H 0 0 0 0 0 0 1.4777 -4.0297 -3.6671 H 0 0 0 0 0 0 1.1202 -4.3151 0.6092 H 0 0 0 0 0 0 1.0729 -6.7459 0.4697 H 0 0 0 0 0 0 1.9171 -8.8476 -0.0303 H 0 0 0 0 0 0 0.1584 -8.7874 -0.1982 H 0 0 0 0 0 0 0.8067 -10.2238 -3.1922 H 0 0 0 0 0 0 0.7550 -12.6476 -3.7115 H 0 0 0 0 0 0 0.9771 -14.3236 -1.8834 H 0 0 0 0 0 0 1.2496 -13.5642 0.4714 H 0 0 0 0 0 0 1.3023 -11.1376 0.9983 H 0 0 0 0 0 0 1.4266 -1.9839 -2.4108 H 0 0 0 0 0 0 1.3975 -0.1263 -1.3256 H 0 0 0 0 0 0 2.3066 2.0864 0.5441 H 0 0 0 0 0 0 0.9662 1.9997 -0.5907 H 0 0 0 0 0 0 0.5400 2.0988 2.3681 H 0 0 0 0 0 0 -1.5636 1.6047 3.0237 H 0 0 0 0 0 0 -2.9360 2.1357 5.0038 H 0 0 0 0 0 0 -3.5875 4.4768 5.4796 H 0 0 0 0 0 0 -0.7546 5.9487 0.9146 H 0 0 0 0 0 0 -1.4414 8.2290 1.4518 H 0 0 0 0 0 0 -2.8472 8.6915 3.4520 H 0 0 0 0 0 0 -3.5591 6.8271 4.9196 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 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 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 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 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 1 0 0 0 23 53 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 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 35 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04261029 > 9.9975 > 7.80872e-05 > 1 $$$$ ZINC04262354 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 0.2610 -3.8810 -3.7312 C 0 0 0 0 0 0 0.9177 -2.7711 -4.5789 C 0 0 0 0 0 0 -0.0159 -1.5493 -4.6029 C 0 0 0 0 0 0 1.1732 -3.2356 -6.0272 C 0 0 0 0 0 0 2.1167 -2.2747 -3.9792 O 0 0 0 0 0 0 3.2342 -3.0165 -3.7493 C 0 0 0 0 0 0 3.3349 -4.2255 -3.9583 O 0 0 0 0 0 0 4.2409 -2.2096 -3.2451 N 0 0 0 0 0 0 4.2065 -0.8254 -2.9891 N 0 0 2 0 0 0 4.9246 -0.0859 -4.0488 C 0 0 0 0 0 0 4.2502 -0.1381 -5.4113 C 0 0 0 0 0 0 4.8094 -0.9034 -6.4557 C 0 0 0 0 0 0 4.1858 -0.9409 -7.7182 C 0 0 0 0 0 0 3.0009 -0.2123 -7.9412 C 0 0 0 0 0 0 2.4355 0.5467 -6.8979 C 0 0 0 0 0 0 3.0580 0.5806 -5.6346 C 0 0 0 0 0 0 4.7270 -0.5213 -1.6232 C 0 0 1 0 0 0 4.6526 0.5578 -1.4904 H 0 0 0 0 0 0 3.8802 -1.1606 -0.5013 C 0 0 0 0 0 0 2.4226 -0.7261 -0.4636 C 0 0 0 0 0 0 1.3955 -1.6512 -0.7323 C 0 0 0 0 0 0 0.0488 -1.2421 -0.7000 C 0 0 0 0 0 0 -0.2942 0.0926 -0.4072 C 0 0 0 0 0 0 0.7437 1.0189 -0.1337 C 0 0 0 0 0 0 2.0908 0.6086 -0.1602 C 0 0 0 0 0 0 -1.6365 0.4060 -0.4091 O 0 0 0 0 0 0 -2.0100 1.7588 -0.1818 C 0 0 0 0 0 0 -3.5150 1.9568 -0.2312 C 0 0 0 0 0 0 -4.0472 3.2228 -0.5551 C 0 0 0 0 0 0 -5.4419 3.4204 -0.5852 C 0 0 0 0 0 0 -6.3113 2.3536 -0.2857 C 0 0 0 0 0 0 -5.7851 1.0900 0.0461 C 0 0 0 0 0 0 -4.3904 0.8932 0.0761 C 0 0 0 0 0 0 6.2206 -0.8430 -1.4034 C 0 0 0 0 0 0 6.8949 -0.0037 -0.7715 O 0 0 0 0 0 0 0.1097 -3.5539 -2.7034 H 0 0 0 0 0 0 -0.7109 -4.1620 -4.1359 H 0 0 0 0 0 0 0.8682 -4.7853 -3.7007 H 0 0 0 0 0 0 0.4164 -0.7368 -5.1863 H 0 0 0 0 0 0 -0.9852 -1.7917 -5.0375 H 0 0 0 0 0 0 -0.1878 -1.1653 -3.5969 H 0 0 0 0 0 0 1.8139 -4.1166 -6.0631 H 0 0 0 0 0 0 0.2423 -3.4908 -6.5324 H 0 0 0 0 0 0 1.6646 -2.4533 -6.6056 H 0 0 0 0 0 0 5.1150 -2.6644 -2.9814 H 0 0 0 0 0 0 4.9983 0.9630 -3.7584 H 0 0 0 0 0 0 5.9508 -0.4499 -4.1313 H 0 0 0 0 0 0 5.7138 -1.4690 -6.2817 H 0 0 0 0 0 0 4.6170 -1.5334 -8.5112 H 0 0 0 0 0 0 2.5215 -0.2439 -8.9081 H 0 0 0 0 0 0 1.5207 1.0965 -7.0599 H 0 0 0 0 0 0 2.6195 1.1476 -4.8260 H 0 0 0 0 0 0 4.3243 -0.9063 0.4623 H 0 0 0 0 0 0 3.9422 -2.2475 -0.5650 H 0 0 0 0 0 0 1.6433 -2.6734 -0.9787 H 0 0 0 0 0 0 -0.7296 -1.9581 -0.9152 H 0 0 0 0 0 0 0.5391 2.0520 0.0970 H 0 0 0 0 0 0 2.8773 1.3209 0.0440 H 0 0 0 0 0 0 -1.6627 2.0834 0.8001 H 0 0 0 0 0 0 -1.5471 2.3989 -0.9348 H 0 0 0 0 0 0 -3.3843 4.0447 -0.7836 H 0 0 0 0 0 0 -5.8438 4.3907 -0.8381 H 0 0 0 0 0 0 -7.3808 2.5040 -0.3094 H 0 0 0 0 0 0 -6.4488 0.2699 0.2779 H 0 0 0 0 0 0 -3.9902 -0.0775 0.3332 H 0 0 0 0 0 0 6.6513 -1.9202 -1.8786 O 0 5 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 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 45 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 46 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 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 53 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 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 34 35 2 0 0 0 34 66 1 0 0 0 M CHG 1 66 -1 M END > ZINC04262354 > 9_R_8_17_10 > 17_S_9_34_19_18 > 11.1777 > 7.25164e-05 > 1 > 9_R_8_17_10 > 17_S_9_34_19_18 $$$$ ZINC04265346 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -10.1491 1.8750 -2.8894 C 0 0 0 0 0 0 -9.9143 3.1362 -3.7222 C 0 0 0 0 0 0 -10.5455 4.2275 -3.0656 O 0 0 0 0 0 0 -10.4305 5.4499 -3.7313 C 0 0 0 0 0 0 -9.0060 5.9547 -3.5989 C 0 0 0 0 0 0 -8.3088 6.4239 -4.7327 C 0 0 0 0 0 0 -6.9730 6.8568 -4.6196 C 0 0 0 0 0 0 -6.3191 6.8263 -3.3708 C 0 0 0 0 0 0 -7.0237 6.3827 -2.2315 C 0 0 0 0 0 0 -8.3600 5.9524 -2.3447 C 0 0 0 0 0 0 -4.8633 7.2752 -3.2507 C 0 0 1 0 0 0 -4.5101 7.5034 -4.2570 H 0 0 0 0 0 0 -4.7472 8.5954 -2.4397 C 0 0 0 0 0 0 -3.3145 9.1240 -2.2847 C 0 0 0 0 0 0 -2.4770 8.3725 -1.7316 O 0 0 0 0 0 0 -3.9313 6.2574 -2.7595 N 0 0 0 0 0 0 -4.0180 4.8828 -2.8165 C 0 0 0 0 0 0 -4.8616 4.1924 -3.3905 O 0 0 0 0 0 0 -2.9868 4.3885 -2.1368 O 0 0 0 0 0 0 -2.8745 2.9903 -1.9560 C 0 0 0 0 0 0 -1.6550 2.6752 -1.0765 C 0 0 1 0 0 0 -1.7880 3.1672 0.3611 C 0 0 0 0 0 0 -1.9425 4.4966 0.7990 C 0 0 0 0 0 0 -2.0489 4.7387 2.1854 C 0 0 0 0 0 0 -1.9944 3.6683 3.1092 C 0 0 0 0 0 0 -1.8291 2.3396 2.6588 C 0 0 0 0 0 0 -1.7255 2.1091 1.2752 C 0 0 0 0 0 0 -1.5385 0.8715 0.5308 C 0 0 0 0 0 0 -1.4872 1.1814 -0.8327 C 0 0 0 0 0 0 -1.2997 0.1779 -1.8012 C 0 0 0 0 0 0 -1.1692 -1.1589 -1.3645 C 0 0 0 0 0 0 -1.2245 -1.4736 0.0142 C 0 0 0 0 0 0 -1.4092 -0.4559 0.9763 C 0 0 0 0 0 0 -11.2546 6.4084 -3.1525 O 0 0 0 0 0 0 -12.6387 6.1338 -3.2869 C 0 0 0 0 0 0 -13.4211 7.2745 -2.6337 C 0 0 0 0 0 0 -9.6816 1.0076 -3.3550 H 0 0 0 0 0 0 -9.7245 1.9886 -1.8916 H 0 0 0 0 0 0 -11.2138 1.6697 -2.7804 H 0 0 0 0 0 0 -10.3280 3.0042 -4.7229 H 0 0 0 0 0 0 -8.8419 3.3084 -3.8286 H 0 0 0 0 0 0 -10.7140 5.3320 -4.7795 H 0 0 0 0 0 0 -8.7912 6.4450 -5.6977 H 0 0 0 0 0 0 -6.4438 7.2040 -5.4945 H 0 0 0 0 0 0 -6.5261 6.3632 -1.2729 H 0 0 0 0 0 0 -8.8914 5.6028 -1.4721 H 0 0 0 0 0 0 -5.3530 9.3705 -2.9092 H 0 0 0 0 0 0 -5.1469 8.4585 -1.4360 H 0 0 0 0 0 0 -3.1348 6.6505 -2.2532 H 0 0 0 0 0 0 -2.7692 2.5123 -2.9306 H 0 0 0 0 0 0 -3.7832 2.5994 -1.4954 H 0 0 0 0 0 0 -0.7432 3.0791 -1.5174 H 0 0 0 0 0 0 -1.9837 5.3185 0.0952 H 0 0 0 0 0 0 -2.1736 5.7535 2.5360 H 0 0 0 0 0 0 -2.0776 3.8718 4.1664 H 0 0 0 0 0 0 -1.7815 1.5203 3.3598 H 0 0 0 0 0 0 -1.2581 0.4235 -2.8525 H 0 0 0 0 0 0 -1.0264 -1.9467 -2.0897 H 0 0 0 0 0 0 -1.1234 -2.5000 0.3346 H 0 0 0 0 0 0 -1.4494 -0.6885 2.0298 H 0 0 0 0 0 0 -12.9106 6.0511 -4.3401 H 0 0 0 0 0 0 -12.8892 5.1880 -2.8039 H 0 0 0 0 0 0 -13.1676 7.3612 -1.5769 H 0 0 0 0 0 0 -13.1907 8.2274 -3.1107 H 0 0 0 0 0 0 -14.4953 7.1084 -2.7105 H 0 0 0 0 0 0 -3.0823 10.2739 -2.7139 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 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 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 66 1 0 0 0 16 17 1 0 0 0 16 49 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 50 1 0 0 0 20 51 1 0 0 0 21 29 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 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 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC04265346 > 11_R_16_8_13_12 > 21_ANR_20_22_29_52 > -8.53613 > 5.6392e-05 > 1 > 11_R_16_8_13_12 > 21_ANR_20_22_29_52 $$$$ ZINC04282900 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 2.2426 0.9688 0.3203 C 0 0 0 0 0 0 2.2315 -0.4353 0.2410 C 0 0 0 0 0 0 1.0067 -1.1280 0.2417 C 0 0 0 0 0 0 -0.2160 -0.4250 0.3093 C 0 0 0 0 0 0 -0.2086 0.9953 0.3788 C 0 0 0 0 0 0 1.0282 1.6777 0.3937 C 0 0 0 0 0 0 -1.4405 1.8024 0.4349 C 0 0 0 0 0 0 -2.5162 1.4426 -0.1675 N 0 0 0 0 0 0 -3.6229 2.2078 -0.0145 N 0 0 0 0 0 0 -4.8065 1.9209 -0.5711 C 0 0 0 0 0 0 -5.0081 1.0206 -1.3908 O 0 0 0 0 0 0 -5.9747 2.7989 -0.0729 C 0 0 0 0 0 0 -5.7589 3.8992 0.4429 O 0 0 0 0 0 0 -7.1625 2.2018 -0.2435 N 0 0 0 0 0 0 -8.4843 2.5933 0.1183 C 0 0 0 0 0 0 -8.7848 3.9200 0.5158 C 0 0 0 0 0 0 -10.0979 4.2893 0.8583 C 0 0 0 0 0 0 -11.1318 3.3400 0.8094 C 0 0 0 0 0 0 -10.8517 2.0216 0.4075 C 0 0 0 0 0 0 -9.5392 1.6336 0.0463 C 0 0 0 0 0 0 -9.2923 0.2038 -0.3684 C 0 0 0 0 0 0 -8.2686 -0.3920 -0.0363 O 0 0 0 0 0 0 -10.2166 -0.3289 -1.1780 N 0 0 0 0 0 0 -10.1398 -1.6599 -1.7695 C 0 0 0 0 0 0 -9.3153 -1.6211 -3.0736 C 0 0 0 0 0 0 -9.2940 -2.9890 -3.7746 C 0 0 0 0 0 0 -10.7155 -3.5146 -4.0271 C 0 0 0 0 0 0 -11.5224 -3.5687 -2.7206 C 0 0 0 0 0 0 -11.5603 -2.1946 -2.0330 C 0 0 0 0 0 0 -1.3908 -1.1329 0.3752 O 0 0 0 0 0 0 -1.7464 -1.8049 -0.8260 C 0 0 0 0 0 0 -3.1225 -2.4425 -0.7349 C 0 0 0 0 0 0 -4.1481 -1.8159 0.0044 C 0 0 0 0 0 0 -5.4353 -2.3852 0.0624 C 0 0 0 0 0 0 -5.7038 -3.5865 -0.6188 C 0 0 0 0 0 0 -4.6859 -4.2153 -1.3613 C 0 0 0 0 0 0 -3.3989 -3.6432 -1.4234 C 0 0 0 0 0 0 -7.5447 -4.4124 -0.5307 Br 0 0 0 0 0 0 3.1822 1.5025 0.3254 H 0 0 0 0 0 0 3.1617 -0.9830 0.1913 H 0 0 0 0 0 0 1.0055 -2.2075 0.2097 H 0 0 0 0 0 0 1.0523 2.7566 0.4480 H 0 0 0 0 0 0 -1.4100 2.7385 0.9946 H 0 0 0 0 0 0 -3.5802 2.9918 0.6226 H 0 0 0 0 0 0 -7.0575 1.2625 -0.6182 H 0 0 0 0 0 0 -8.0212 4.6813 0.5629 H 0 0 0 0 0 0 -10.3078 5.3041 1.1636 H 0 0 0 0 0 0 -12.1381 3.6226 1.0842 H 0 0 0 0 0 0 -11.6570 1.3013 0.3932 H 0 0 0 0 0 0 -10.9933 0.2578 -1.4355 H 0 0 0 0 0 0 -9.6497 -2.3356 -1.0648 H 0 0 0 0 0 0 -9.7274 -0.8748 -3.7540 H 0 0 0 0 0 0 -8.2911 -1.3109 -2.8583 H 0 0 0 0 0 0 -8.7450 -3.7037 -3.1606 H 0 0 0 0 0 0 -8.7495 -2.9149 -4.7165 H 0 0 0 0 0 0 -10.6693 -4.5071 -4.4774 H 0 0 0 0 0 0 -11.2229 -2.8723 -4.7484 H 0 0 0 0 0 0 -11.0766 -4.3020 -2.0463 H 0 0 0 0 0 0 -12.5371 -3.9129 -2.9231 H 0 0 0 0 0 0 -12.1099 -2.2735 -1.0939 H 0 0 0 0 0 0 -12.1142 -1.4957 -2.6612 H 0 0 0 0 0 0 -1.7532 -1.0980 -1.6577 H 0 0 0 0 0 0 -1.0086 -2.5740 -1.0576 H 0 0 0 0 0 0 -3.9512 -0.8857 0.5167 H 0 0 0 0 0 0 -6.2199 -1.8966 0.6213 H 0 0 0 0 0 0 -4.8981 -5.1349 -1.8856 H 0 0 0 0 0 0 -2.6266 -4.1266 -2.0031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 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 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 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 13 2 0 0 0 12 14 1 0 0 0 14 15 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 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 1 0 0 0 24 25 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 28 1 0 0 0 27 56 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 30 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC04282900 > 48.8014 > 5.13434e-05 > 1 $$$$ ZINC04283089 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 12.6175 2.5772 -2.6201 C 0 0 0 0 0 0 12.0627 3.6979 -1.9744 C 0 0 0 0 0 0 10.6710 3.7779 -1.7720 C 0 0 0 0 0 0 9.8193 2.7372 -2.2111 C 0 0 0 0 0 0 10.3867 1.6167 -2.8619 C 0 0 0 0 0 0 11.7790 1.5377 -3.0647 C 0 0 0 0 0 0 8.4164 2.8178 -2.0019 N 0 0 0 0 0 0 7.4754 1.8104 -2.0513 C 0 0 0 0 0 0 6.2474 2.3494 -1.7850 C 0 0 0 0 0 0 6.5325 3.7367 -1.5603 C 0 0 0 0 0 0 7.8266 3.9935 -1.7008 N 0 0 0 0 0 0 5.6516 4.8641 -1.2259 C 0 0 0 0 0 0 5.7314 6.0617 -1.9711 C 0 0 0 0 0 0 4.8927 7.1525 -1.6664 C 0 0 0 0 0 0 3.9663 7.0551 -0.6119 C 0 0 0 0 0 0 3.8845 5.8698 0.1416 C 0 0 0 0 0 0 4.7296 4.7829 -0.1590 C 0 0 0 0 0 0 3.1598 8.1026 -0.3209 F 0 0 0 0 0 0 4.9908 1.5935 -1.7753 C 0 0 0 0 0 0 3.8642 2.1391 -1.4985 N 0 0 0 0 0 0 2.7635 1.3513 -1.5210 N 0 0 0 0 0 0 1.5387 1.7452 -1.1479 C 0 0 0 0 0 0 1.2503 2.8633 -0.7154 O 0 0 0 0 0 0 0.4594 0.6462 -1.2964 C 0 0 0 0 0 0 0.7579 -0.4477 -1.7868 O 0 0 0 0 0 0 -0.7522 1.0223 -0.8584 N 0 0 0 0 0 0 -1.9967 0.3243 -0.8655 C 0 0 0 0 0 0 -2.0464 -1.0907 -0.9365 C 0 0 0 0 0 0 -3.2762 -1.7726 -0.9250 C 0 0 0 0 0 0 -4.4780 -1.0532 -0.8283 C 0 0 0 0 0 0 -4.4466 0.3502 -0.7454 C 0 0 0 0 0 0 -3.2190 1.0557 -0.7706 C 0 0 0 0 0 0 -3.2460 2.5596 -0.6626 C 0 0 0 0 0 0 -2.3982 3.1701 -0.0138 O 0 0 0 0 0 0 -4.2126 3.1686 -1.3625 N 0 0 0 0 0 0 -4.4084 4.6112 -1.4433 C 0 0 0 0 0 0 -5.2722 5.1062 -0.2653 C 0 0 0 0 0 0 -5.5555 6.6134 -0.3708 C 0 0 0 0 0 0 -6.2055 6.9683 -1.7175 C 0 0 0 0 0 0 -5.3431 6.4803 -2.8923 C 0 0 0 0 0 0 -5.0630 4.9722 -2.7906 C 0 0 0 0 0 0 13.6852 2.5172 -2.7764 H 0 0 0 0 0 0 12.7025 4.4991 -1.6336 H 0 0 0 0 0 0 10.2589 4.6440 -1.2737 H 0 0 0 0 0 0 9.7664 0.8116 -3.2232 H 0 0 0 0 0 0 12.2047 0.6800 -3.5652 H 0 0 0 0 0 0 7.7483 0.7902 -2.2717 H 0 0 0 0 0 0 6.4427 6.1403 -2.7805 H 0 0 0 0 0 0 4.9563 8.0649 -2.2399 H 0 0 0 0 0 0 3.1689 5.7937 0.9468 H 0 0 0 0 0 0 4.6572 3.8786 0.4267 H 0 0 0 0 0 0 5.0410 0.5298 -2.0135 H 0 0 0 0 0 0 2.8595 0.3977 -1.8446 H 0 0 0 0 0 0 -0.7756 1.9868 -0.5307 H 0 0 0 0 0 0 -1.1455 -1.6830 -0.9891 H 0 0 0 0 0 0 -3.2930 -2.8515 -0.9795 H 0 0 0 0 0 0 -5.4222 -1.5787 -0.8058 H 0 0 0 0 0 0 -5.3809 0.8832 -0.6444 H 0 0 0 0 0 0 -4.8244 2.5788 -1.9027 H 0 0 0 0 0 0 -3.4351 5.1062 -1.3957 H 0 0 0 0 0 0 -6.2170 4.5618 -0.2390 H 0 0 0 0 0 0 -4.7688 4.8978 0.6803 H 0 0 0 0 0 0 -4.6221 7.1671 -0.2575 H 0 0 0 0 0 0 -6.2007 6.9289 0.4499 H 0 0 0 0 0 0 -6.3523 8.0470 -1.7865 H 0 0 0 0 0 0 -7.1977 6.5186 -1.7769 H 0 0 0 0 0 0 -4.3988 7.0268 -2.9042 H 0 0 0 0 0 0 -5.8395 6.7044 -3.8371 H 0 0 0 0 0 0 -4.4165 4.6666 -3.6146 H 0 0 0 0 0 0 -5.9997 4.4260 -2.9109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 46 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 19 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 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 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 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 41 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 38 39 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 39 40 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 41 69 1 0 0 0 41 70 1 0 0 0 M END > ZINC04283089 > 36.5173 > 7.57871e-05 > 1 $$$$ ZINC04302875 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 15.2649 7.7595 0.2739 C 0 0 0 0 0 0 13.8578 7.2215 0.1173 C 0 0 0 0 0 0 13.2314 7.2327 -1.1457 C 0 0 0 0 0 0 11.9219 6.7342 -1.2899 C 0 0 0 0 0 0 11.2305 6.2167 -0.1746 C 0 0 0 0 0 0 11.8558 6.2163 1.0903 C 0 0 0 0 0 0 13.1652 6.7144 1.2357 C 0 0 0 0 0 0 9.8115 5.7010 -0.3359 C 0 0 0 0 0 0 9.4797 4.7212 0.6410 O 0 0 0 0 0 0 8.2177 4.1706 0.6137 C 0 0 0 0 0 0 7.9307 3.1912 1.5843 C 0 0 0 0 0 0 6.6668 2.5717 1.6350 C 0 0 0 0 0 0 5.6615 2.9236 0.7103 C 0 0 0 0 0 0 5.9442 3.9062 -0.2655 C 0 0 0 0 0 0 7.2089 4.5251 -0.3155 C 0 0 0 0 0 0 4.3495 2.2615 0.7845 C 0 0 0 0 0 0 3.3944 2.5425 -0.0283 N 0 0 0 0 0 0 2.2279 1.8707 0.1313 N 0 0 0 0 0 0 1.1341 2.0435 -0.6227 C 0 0 0 0 0 0 1.0313 2.8371 -1.5613 O 0 0 0 0 0 0 -0.0533 1.1395 -0.2122 C 0 0 0 0 0 0 0.0438 0.4033 0.7750 O 0 0 0 0 0 0 -1.1253 1.2656 -1.0097 N 0 0 0 0 0 0 -2.4074 0.6448 -0.9328 C 0 0 0 0 0 0 -2.5817 -0.5978 -0.2734 C 0 0 0 0 0 0 -3.8440 -1.2149 -0.2162 C 0 0 0 0 0 0 -4.9517 -0.6077 -0.8292 C 0 0 0 0 0 0 -4.7938 0.6193 -1.4979 C 0 0 0 0 0 0 -3.5339 1.2630 -1.5540 C 0 0 0 0 0 0 -3.4207 2.5701 -2.2967 C 0 0 0 0 0 0 -2.4350 2.8341 -2.9833 O 0 0 0 0 0 0 -4.4296 3.4297 -2.1015 N 0 0 0 0 0 0 -4.5179 4.7644 -2.6812 C 0 0 0 0 0 0 -3.7641 5.7856 -1.8046 C 0 0 0 0 0 0 -3.9079 7.2135 -2.3551 C 0 0 0 0 0 0 -5.3851 7.6070 -2.5127 C 0 0 0 0 0 0 -6.1359 6.5937 -3.3911 C 0 0 0 0 0 0 -5.9973 5.1658 -2.8387 C 0 0 0 0 0 0 15.2364 8.8237 0.5089 H 0 0 0 0 0 0 15.7916 7.2437 1.0773 H 0 0 0 0 0 0 15.8381 7.6247 -0.6438 H 0 0 0 0 0 0 13.7511 7.6245 -2.0083 H 0 0 0 0 0 0 11.4494 6.7495 -2.2612 H 0 0 0 0 0 0 11.3308 5.8318 1.9529 H 0 0 0 0 0 0 13.6327 6.7058 2.2098 H 0 0 0 0 0 0 9.7054 5.2746 -1.3348 H 0 0 0 0 0 0 9.1355 6.5538 -0.2573 H 0 0 0 0 0 0 8.6930 2.9131 2.2973 H 0 0 0 0 0 0 6.4780 1.8236 2.3912 H 0 0 0 0 0 0 5.1899 4.1929 -0.9852 H 0 0 0 0 0 0 7.3760 5.2693 -1.0786 H 0 0 0 0 0 0 4.2039 1.5103 1.5628 H 0 0 0 0 0 0 2.1666 1.1885 0.8759 H 0 0 0 0 0 0 -1.0043 1.9718 -1.7338 H 0 0 0 0 0 0 -1.7509 -1.1076 0.1908 H 0 0 0 0 0 0 -3.9564 -2.1622 0.2910 H 0 0 0 0 0 0 -5.9188 -1.0890 -0.7960 H 0 0 0 0 0 0 -5.6528 1.0571 -1.9855 H 0 0 0 0 0 0 -5.1628 3.1368 -1.4764 H 0 0 0 0 0 0 -4.0612 4.7515 -3.6740 H 0 0 0 0 0 0 -4.1422 5.7526 -0.7820 H 0 0 0 0 0 0 -2.7060 5.5233 -1.7507 H 0 0 0 0 0 0 -3.4048 7.2828 -3.3208 H 0 0 0 0 0 0 -3.4018 7.9187 -1.6947 H 0 0 0 0 0 0 -5.4595 8.6045 -2.9480 H 0 0 0 0 0 0 -5.8569 7.6644 -1.5307 H 0 0 0 0 0 0 -5.7441 6.6313 -4.4087 H 0 0 0 0 0 0 -7.1896 6.8672 -3.4571 H 0 0 0 0 0 0 -6.5059 4.4675 -3.5049 H 0 0 0 0 0 0 -6.5066 5.1046 -1.8759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 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 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 38 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 38 69 1 0 0 0 38 70 1 0 0 0 M END > ZINC04302875 > 42.2425 > 5.14344e-05 > 1 $$$$ ZINC04326715 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -4.9464 -0.5913 -0.8467 C 0 0 0 0 0 0 -3.8421 -1.2050 -0.2340 C 0 0 0 0 0 0 -2.5776 -0.5921 -0.2863 C 0 0 0 0 0 0 -2.3974 0.6524 -0.9405 C 0 0 0 0 0 0 -3.5206 1.2772 -1.5612 C 0 0 0 0 0 0 -4.7829 0.6378 -1.5102 C 0 0 0 0 0 0 -3.4013 2.5870 -2.2984 C 0 0 0 0 0 0 -2.4127 2.8510 -2.9807 O 0 0 0 0 0 0 -4.4083 3.4488 -2.1029 N 0 0 0 0 0 0 -4.4914 4.7858 -2.6778 C 0 0 0 0 0 0 -3.7376 5.8017 -1.7950 C 0 0 0 0 0 0 -3.8758 7.2321 -2.3405 C 0 0 0 0 0 0 -5.3515 7.6301 -2.5014 C 0 0 0 0 0 0 -6.1022 6.6221 -3.3859 C 0 0 0 0 0 0 -5.9691 5.1917 -2.8385 C 0 0 0 0 0 0 -1.1130 1.2689 -1.0126 N 0 0 0 0 0 0 -0.0421 1.1343 -0.2150 C 0 0 0 0 0 0 0.0508 0.3941 0.7696 O 0 0 0 0 0 0 1.1495 2.0352 -0.6202 C 0 0 0 0 0 0 1.0514 2.8331 -1.5556 O 0 0 0 0 0 0 2.2418 1.8545 0.1342 N 0 0 0 0 0 0 3.4113 2.5218 -0.0219 N 0 0 0 0 0 0 4.3647 2.2336 0.7902 C 0 0 0 0 0 0 5.6795 2.8906 0.7186 C 0 0 0 0 0 0 5.9661 3.8754 -0.2538 C 0 0 0 0 0 0 7.2331 4.4895 -0.3017 C 0 0 0 0 0 0 8.2406 4.1278 0.6262 C 0 0 0 0 0 0 7.9497 3.1462 1.5934 C 0 0 0 0 0 0 6.6834 2.5316 1.6421 C 0 0 0 0 0 0 9.5048 4.6736 0.6551 O 0 0 0 0 0 0 9.8402 5.6548 -0.3184 C 0 0 0 0 0 0 11.2619 6.1622 -0.1519 C 0 0 0 0 0 0 11.8767 6.1691 1.1189 C 0 0 0 0 0 0 13.1897 6.6578 1.2695 C 0 0 0 0 0 0 13.8919 7.1476 0.1519 C 0 0 0 0 0 0 13.2800 7.1508 -1.1161 C 0 0 0 0 0 0 11.9669 6.6622 -1.2676 C 0 0 0 0 0 0 15.4986 7.7464 0.3362 Cl 0 0 0 0 0 0 -5.9153 -1.0693 -0.8174 H 0 0 0 0 0 0 -3.9589 -2.1538 0.2693 H 0 0 0 0 0 0 -1.7495 -1.1068 0.1776 H 0 0 0 0 0 0 -5.6394 1.0805 -1.9978 H 0 0 0 0 0 0 -5.1445 3.1554 -1.4814 H 0 0 0 0 0 0 -4.0316 4.7755 -3.6692 H 0 0 0 0 0 0 -4.1191 5.7659 -0.7737 H 0 0 0 0 0 0 -2.6804 5.5364 -1.7387 H 0 0 0 0 0 0 -3.3695 7.3036 -3.3044 H 0 0 0 0 0 0 -3.3701 7.9335 -1.6759 H 0 0 0 0 0 0 -5.4220 8.6294 -2.9331 H 0 0 0 0 0 0 -5.8263 7.6850 -1.5206 H 0 0 0 0 0 0 -5.7072 6.6625 -4.4021 H 0 0 0 0 0 0 -7.1550 6.8986 -3.4542 H 0 0 0 0 0 0 -6.4775 4.4973 -3.5089 H 0 0 0 0 0 0 -6.4817 5.1282 -1.8775 H 0 0 0 0 0 0 -0.9885 1.9778 -1.7334 H 0 0 0 0 0 0 2.1767 1.1694 0.8758 H 0 0 0 0 0 0 4.2157 1.4800 1.5657 H 0 0 0 0 0 0 5.2128 4.1675 -0.9725 H 0 0 0 0 0 0 7.4026 5.2356 -1.0625 H 0 0 0 0 0 0 8.7106 2.8622 2.3058 H 0 0 0 0 0 0 6.4914 1.7816 2.3956 H 0 0 0 0 0 0 9.7327 5.2321 -1.3188 H 0 0 0 0 0 0 9.1679 6.5102 -0.2372 H 0 0 0 0 0 0 11.3422 5.7972 1.9813 H 0 0 0 0 0 0 13.6591 6.6583 2.2423 H 0 0 0 0 0 0 13.8199 7.5297 -1.9714 H 0 0 0 0 0 0 11.5038 6.6708 -2.2436 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 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 56 1 0 0 0 22 23 2 0 0 0 23 24 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 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC04326715 > 41.7942 > 7.73676e-05 > 1 $$$$ ZINC04335686 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 -13.1658 -3.0949 -2.5408 C 0 0 0 0 0 0 -13.5323 -1.6071 -2.4804 C 0 0 0 0 0 0 -12.3417 -0.7217 -2.0977 C 0 0 0 0 0 0 -12.7777 0.6307 -2.0692 O 0 0 0 0 0 0 -11.8656 1.5965 -1.7027 C 0 0 0 0 0 0 -12.3335 2.9218 -1.6024 C 0 0 0 0 0 0 -11.4659 3.9684 -1.2301 C 0 0 0 0 0 0 -10.1065 3.7069 -0.9577 C 0 0 0 0 0 0 -9.6373 2.3757 -1.0395 C 0 0 0 0 0 0 -10.5038 1.3340 -1.4196 C 0 0 0 0 0 0 -9.1883 4.8258 -0.5573 C 0 0 0 0 0 0 -9.6013 5.8312 0.0161 O 0 0 0 0 0 0 -7.9190 4.6676 -0.9354 N 0 0 0 0 0 0 -6.7960 5.4863 -0.5034 C 0 0 0 0 0 0 -5.7357 4.5572 0.0826 C 0 0 0 0 0 0 -6.0623 3.7033 0.9063 O 0 0 0 0 0 0 -4.4833 4.6955 -0.3771 N 0 0 0 0 0 0 -3.4960 3.8143 -0.0947 N 0 0 0 0 0 0 -2.4253 3.8553 -0.8042 C 0 0 0 0 0 0 -1.3258 2.8676 -0.6531 C 0 0 0 0 0 0 0.0329 3.2556 -0.8762 C 0 0 0 0 0 0 0.4081 4.5857 -1.2118 C 0 0 0 0 0 0 1.7557 4.9320 -1.4268 C 0 0 0 0 0 0 2.7622 3.9598 -1.3071 C 0 0 0 0 0 0 2.4183 2.6413 -0.9650 C 0 0 0 0 0 0 1.0698 2.2895 -0.7474 C 0 0 0 0 0 0 0.7705 0.9632 -0.3912 C 0 0 0 0 0 0 -0.5586 0.5802 -0.1656 C 0 0 0 0 0 0 -1.6080 1.5078 -0.3129 C 0 0 0 0 0 0 -2.8812 1.0493 -0.0616 O 0 0 0 0 0 0 -3.6598 0.6067 -1.0787 C 0 0 0 0 0 0 -3.2773 0.5165 -2.2481 O 0 0 0 0 0 0 -5.0369 0.2417 -0.6373 C 0 0 0 0 0 0 -5.5048 0.5483 0.6596 C 0 0 0 0 0 0 -6.8098 0.1991 1.0495 C 0 0 0 0 0 0 -7.6767 -0.4666 0.1507 C 0 0 0 0 0 0 -7.2240 -0.7708 -1.1532 C 0 0 0 0 0 0 -5.9066 -0.4132 -1.5371 C 0 0 0 0 0 0 -8.1203 -1.4014 -1.9919 O 0 0 0 0 0 0 -7.7291 -1.6592 -3.3313 C 0 0 0 0 0 0 -8.9650 -0.8393 0.4730 O 0 0 0 0 0 0 -9.5387 -0.3121 1.6601 C 0 0 0 0 0 0 -12.8030 -3.4501 -1.5758 H 0 0 0 0 0 0 -14.0317 -3.6985 -2.8135 H 0 0 0 0 0 0 -12.3854 -3.2786 -3.2799 H 0 0 0 0 0 0 -14.3371 -1.4596 -1.7594 H 0 0 0 0 0 0 -13.9228 -1.2884 -3.4474 H 0 0 0 0 0 0 -11.5401 -0.8451 -2.8280 H 0 0 0 0 0 0 -11.9602 -1.0180 -1.1187 H 0 0 0 0 0 0 -13.3717 3.1353 -1.8098 H 0 0 0 0 0 0 -11.8451 4.9778 -1.1533 H 0 0 0 0 0 0 -8.6120 2.1310 -0.8013 H 0 0 0 0 0 0 -10.0969 0.3360 -1.4767 H 0 0 0 0 0 0 -7.6947 3.7837 -1.3636 H 0 0 0 0 0 0 -7.0878 6.2075 0.2624 H 0 0 0 0 0 0 -6.4094 6.0476 -1.3538 H 0 0 0 0 0 0 -4.2730 5.3992 -1.0678 H 0 0 0 0 0 0 -2.3144 4.6293 -1.5638 H 0 0 0 0 0 0 -0.3162 5.3790 -1.3051 H 0 0 0 0 0 0 2.0184 5.9489 -1.6812 H 0 0 0 0 0 0 3.7968 4.2254 -1.4711 H 0 0 0 0 0 0 3.1990 1.9006 -0.8671 H 0 0 0 0 0 0 1.5590 0.2320 -0.2851 H 0 0 0 0 0 0 -0.7789 -0.4405 0.1116 H 0 0 0 0 0 0 -4.8808 1.0769 1.3670 H 0 0 0 0 0 0 -7.1227 0.4612 2.0483 H 0 0 0 0 0 0 -5.5392 -0.6368 -2.5271 H 0 0 0 0 0 0 -8.5570 -2.1296 -3.8616 H 0 0 0 0 0 0 -7.4814 -0.7373 -3.8592 H 0 0 0 0 0 0 -6.8798 -2.3422 -3.3740 H 0 0 0 0 0 0 -9.0516 -0.7133 2.5495 H 0 0 0 0 0 0 -9.4895 0.7778 1.6797 H 0 0 0 0 0 0 -10.5908 -0.5932 1.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 3 48 1 0 0 0 3 49 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 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 53 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 14 56 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 58 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 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 41 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 67 1 0 0 0 39 40 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 40 70 1 0 0 0 41 42 1 0 0 0 42 71 1 0 0 0 42 72 1 0 0 0 42 73 1 0 0 0 M END > ZINC04335686 > 12.8248 > 6.10548e-05 > 1 $$$$ ZINC04335690 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 4.3612 1.1065 1.9881 C 0 0 0 0 0 0 3.0498 1.7590 1.6026 C 0 0 0 0 0 0 1.9168 0.9664 1.3329 C 0 0 0 0 0 0 0.7010 1.5764 0.9732 C 0 0 0 0 0 0 0.6133 2.9792 0.8805 C 0 0 0 0 0 0 1.7450 3.7885 1.1465 C 0 0 0 0 0 0 2.9610 3.1632 1.5070 C 0 0 0 0 0 0 1.6909 5.2776 1.0568 C 0 0 0 0 0 0 2.6641 6.0028 1.2771 O 0 0 0 0 0 0 0.4625 5.7379 0.7081 O 0 0 0 0 0 0 0.2292 7.0836 0.5622 C 0 0 0 0 0 0 -0.7248 7.7059 1.3918 C 0 0 0 0 0 0 -1.0085 9.0780 1.2465 C 0 0 0 0 0 0 -0.3472 9.8467 0.2606 C 0 0 0 0 0 0 0.5971 9.2176 -0.5792 C 0 0 0 0 0 0 0.8790 7.8448 -0.4353 C 0 0 0 0 0 0 -0.6212 11.2822 0.0875 C 0 0 0 0 0 0 -1.4874 11.9040 0.8048 N 0 0 0 0 0 0 -1.6581 13.2266 0.5614 N 0 0 0 0 0 0 -2.5229 14.0198 1.2079 C 0 0 0 0 0 0 -3.2874 13.6605 2.1065 O 0 0 0 0 0 0 -2.5015 15.4891 0.7219 C 0 0 0 0 0 0 -1.7875 15.8130 -0.2327 O 0 0 0 0 0 0 -3.3133 16.2979 1.4205 N 0 0 0 0 0 0 -3.5972 17.6858 1.2517 C 0 0 0 0 0 0 -2.6732 18.5507 0.6135 C 0 0 0 0 0 0 -2.9493 19.9216 0.4662 C 0 0 0 0 0 0 -4.1479 20.4550 0.9667 C 0 0 0 0 0 0 -5.0703 19.6131 1.6131 C 0 0 0 0 0 0 -4.8166 18.2276 1.7584 C 0 0 0 0 0 0 -5.8350 17.3757 2.4727 C 0 0 0 0 0 0 -5.4941 16.4699 3.2315 O 0 0 0 0 0 0 -7.1139 17.6369 2.1711 N 0 0 0 0 0 0 -8.2648 16.9195 2.7059 C 0 0 0 0 0 0 -8.5511 15.6560 1.8687 C 0 0 0 0 0 0 -9.8073 14.9238 2.3673 C 0 0 0 0 0 0 -11.0278 15.8576 2.3906 C 0 0 0 0 0 0 -10.7459 17.1140 3.2297 C 0 0 0 0 0 0 -9.4927 17.8501 2.7287 C 0 0 0 0 0 0 4.9666 0.9260 1.0996 H 0 0 0 0 0 0 4.9280 1.7448 2.6666 H 0 0 0 0 0 0 4.1911 0.1527 2.4883 H 0 0 0 0 0 0 1.9750 -0.1106 1.4003 H 0 0 0 0 0 0 -0.1669 0.9666 0.7677 H 0 0 0 0 0 0 -0.3332 3.4199 0.6023 H 0 0 0 0 0 0 3.8343 3.7674 1.7124 H 0 0 0 0 0 0 -1.2403 7.1307 2.1471 H 0 0 0 0 0 0 -1.7391 9.5366 1.8987 H 0 0 0 0 0 0 1.1131 9.7829 -1.3418 H 0 0 0 0 0 0 1.6029 7.3772 -1.0870 H 0 0 0 0 0 0 -0.0602 11.8169 -0.6810 H 0 0 0 0 0 0 -1.0978 13.6565 -0.1630 H 0 0 0 0 0 0 -3.8515 15.8068 2.1324 H 0 0 0 0 0 0 -1.7309 18.1838 0.2352 H 0 0 0 0 0 0 -2.2320 20.5646 -0.0230 H 0 0 0 0 0 0 -4.3534 21.5111 0.8648 H 0 0 0 0 0 0 -5.9744 20.0477 2.0144 H 0 0 0 0 0 0 -7.2831 18.3642 1.4954 H 0 0 0 0 0 0 -8.0484 16.6163 3.7334 H 0 0 0 0 0 0 -8.6814 15.9237 0.8192 H 0 0 0 0 0 0 -7.6967 14.9781 1.9103 H 0 0 0 0 0 0 -9.6257 14.5325 3.3695 H 0 0 0 0 0 0 -10.0099 14.0599 1.7331 H 0 0 0 0 0 0 -11.8931 15.3281 2.7916 H 0 0 0 0 0 0 -11.2893 16.1460 1.3714 H 0 0 0 0 0 0 -10.6107 16.8324 4.2751 H 0 0 0 0 0 0 -11.6074 17.7821 3.2002 H 0 0 0 0 0 0 -9.2976 18.7121 3.3684 H 0 0 0 0 0 0 -9.6847 18.2417 1.7287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 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 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 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 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 39 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 38 39 1 0 0 0 38 66 1 0 0 0 38 67 1 0 0 0 39 68 1 0 0 0 39 69 1 0 0 0 M END > ZINC04335690 > 48.661 > 8.50121e-05 > 1 $$$$ ZINC04347116 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.4980 8.3105 -0.6264 C 0 0 0 0 0 0 2.7916 8.8956 -0.6156 O 0 0 0 0 0 0 3.8779 8.0811 -0.3690 C 0 0 0 0 0 0 3.7751 6.6945 -0.1063 C 0 0 0 0 0 0 4.9277 5.9152 0.1189 C 0 0 0 0 0 0 6.1985 6.5315 0.1156 C 0 0 0 0 0 0 6.3240 7.9184 -0.1391 C 0 0 0 0 0 0 5.1590 8.6798 -0.3828 C 0 0 0 0 0 0 5.2846 10.0189 -0.6479 O 0 0 0 0 0 0 5.0557 10.8365 0.4869 C 0 0 0 0 0 0 7.5298 8.5891 -0.1574 O 0 0 0 0 0 0 8.7154 7.8658 0.1332 C 0 0 0 0 0 0 4.7808 4.4499 0.3979 C 0 0 0 0 0 0 3.8331 4.0279 1.0593 O 0 0 0 0 0 0 5.7087 3.6652 -0.1713 N 0 0 0 0 0 0 5.7002 2.3136 -0.0979 N 0 0 0 0 0 0 6.6602 1.6712 -0.6608 C 0 0 0 0 0 0 6.7199 0.1954 -0.6874 C 0 0 0 0 0 0 7.9968 -0.4001 -0.7855 C 0 0 0 0 0 0 8.1430 -1.8000 -0.7919 C 0 0 0 0 0 0 7.0070 -2.6342 -0.7137 C 0 0 0 0 0 0 5.7307 -2.0483 -0.6131 C 0 0 0 0 0 0 5.5714 -0.6448 -0.6263 C 0 0 0 0 0 0 4.3003 -0.1285 -0.5407 O 0 0 0 0 0 0 3.5631 0.0216 -1.6671 C 0 0 0 0 0 0 3.8950 -0.4254 -2.7680 O 0 0 0 0 0 0 2.3069 0.7911 -1.4414 C 0 0 0 0 0 0 1.3217 0.8250 -2.4551 C 0 0 0 0 0 0 0.1321 1.5582 -2.2743 C 0 0 0 0 0 0 -0.0808 2.2723 -1.0801 C 0 0 0 0 0 0 0.8964 2.2522 -0.0675 C 0 0 0 0 0 0 2.0822 1.5135 -0.2447 C 0 0 0 0 0 0 7.1142 -4.0041 -0.6845 O 0 0 0 0 0 0 7.6722 -4.6854 -1.7185 C 0 0 0 0 0 0 8.1100 -4.1522 -2.7407 O 0 0 0 0 0 0 7.7043 -6.1598 -1.4883 C 0 0 0 0 0 0 7.2020 -6.7455 -0.2998 C 0 0 0 0 0 0 7.2487 -8.1417 -0.1155 C 0 0 0 0 0 0 7.7967 -8.9678 -1.1144 C 0 0 0 0 0 0 8.2984 -8.3975 -2.2990 C 0 0 0 0 0 0 8.2522 -7.0017 -2.4840 C 0 0 0 0 0 0 0.7578 9.0802 -0.8445 H 0 0 0 0 0 0 1.4129 7.5440 -1.3979 H 0 0 0 0 0 0 1.2476 7.8784 0.3434 H 0 0 0 0 0 0 2.8167 6.1969 -0.0790 H 0 0 0 0 0 0 7.0684 5.9297 0.3257 H 0 0 0 0 0 0 4.0369 10.7289 0.8610 H 0 0 0 0 0 0 5.7507 10.5940 1.2921 H 0 0 0 0 0 0 5.2048 11.8822 0.2186 H 0 0 0 0 0 0 9.5675 8.5444 0.0937 H 0 0 0 0 0 0 8.6844 7.4346 1.1347 H 0 0 0 0 0 0 8.8898 7.0758 -0.5983 H 0 0 0 0 0 0 6.4282 4.0855 -0.7375 H 0 0 0 0 0 0 7.4807 2.2165 -1.1298 H 0 0 0 0 0 0 8.8830 0.2155 -0.8428 H 0 0 0 0 0 0 9.1307 -2.2338 -0.8596 H 0 0 0 0 0 0 4.8585 -2.6820 -0.5448 H 0 0 0 0 0 0 1.4769 0.2861 -3.3796 H 0 0 0 0 0 0 -0.6148 1.5760 -3.0548 H 0 0 0 0 0 0 -0.9897 2.8398 -0.9425 H 0 0 0 0 0 0 0.7465 2.8102 0.8460 H 0 0 0 0 0 0 2.8238 1.5327 0.5425 H 0 0 0 0 0 0 6.7754 -6.1361 0.4839 H 0 0 0 0 0 0 6.8628 -8.5797 0.7938 H 0 0 0 0 0 0 7.8316 -10.0385 -0.9727 H 0 0 0 0 0 0 8.7187 -9.0301 -3.0676 H 0 0 0 0 0 0 8.6405 -6.5776 -3.3999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 46 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 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 17 18 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 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 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 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 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 41 2 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 63 1 0 0 0 38 39 1 0 0 0 38 64 1 0 0 0 39 40 2 0 0 0 39 65 1 0 0 0 40 41 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 M END > ZINC04347116 > 60.1044 > 0.000107203 > 1 $$$$ ZINC04354092 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 7.8359 -4.8399 -2.4244 C 0 0 0 0 0 0 6.9441 -4.3382 -1.2821 C 0 0 0 0 0 0 5.4682 -4.7007 -1.4790 C 0 0 0 0 0 0 4.7340 -4.1935 -0.3751 O 0 0 0 0 0 0 3.3698 -4.3873 -0.3535 C 0 0 0 0 0 0 2.6655 -3.8453 0.7390 C 0 0 0 0 0 0 1.2695 -3.9967 0.8455 C 0 0 0 0 0 0 0.5454 -4.6837 -0.1507 C 0 0 0 0 0 0 1.2485 -5.2360 -1.2424 C 0 0 0 0 0 0 2.6460 -5.0914 -1.3474 C 0 0 0 0 0 0 -0.9117 -4.8460 -0.0609 C 0 0 0 0 0 0 -1.9561 -3.8926 0.1780 C 0 0 0 0 0 0 -3.0931 -4.6518 0.1511 C 0 0 0 0 0 0 -2.7408 -5.9608 -0.1029 N 0 0 0 0 0 0 -1.4022 -6.0672 -0.2313 N 0 0 0 0 0 0 -3.5788 -7.1017 -0.2223 C 0 0 0 0 0 0 -4.9670 -6.9544 -0.4505 C 0 0 0 0 0 0 -5.7962 -8.0880 -0.5646 C 0 0 0 0 0 0 -5.2469 -9.3791 -0.4524 C 0 0 0 0 0 0 -3.8663 -9.5366 -0.2287 C 0 0 0 0 0 0 -3.0366 -8.4039 -0.1153 C 0 0 0 0 0 0 -1.9299 -2.4418 0.3915 C 0 0 0 0 0 0 -0.8390 -1.7683 0.4134 N 0 0 0 0 0 0 -0.9250 -0.4319 0.6090 N 0 0 0 0 0 0 0.1434 0.3713 0.7175 C 0 0 0 0 0 0 1.3079 -0.0307 0.6875 O 0 0 0 0 0 0 -0.1286 1.8621 0.9053 C 0 0 0 0 0 0 0.9595 2.6112 0.2951 N 0 0 0 0 0 0 0.8213 3.5250 -0.6677 C 0 0 0 0 0 0 -0.2727 3.9439 -1.0388 O 0 0 0 0 0 0 2.1091 3.9890 -1.2833 C 0 0 0 0 0 0 3.0561 3.0239 -1.7021 C 0 0 0 0 0 0 4.2661 3.4170 -2.3049 C 0 0 0 0 0 0 4.5410 4.7824 -2.4989 C 0 0 0 0 0 0 3.6057 5.7502 -2.0881 C 0 0 0 0 0 0 2.3920 5.3659 -1.4825 C 0 0 0 0 0 0 1.0709 6.9364 -0.8514 I 0 0 0 0 0 0 8.8771 -4.5657 -2.2534 H 0 0 0 0 0 0 7.7885 -5.9256 -2.5135 H 0 0 0 0 0 0 7.5317 -4.4106 -3.3795 H 0 0 0 0 0 0 7.0401 -3.2553 -1.1944 H 0 0 0 0 0 0 7.2943 -4.7550 -0.3371 H 0 0 0 0 0 0 5.3578 -5.7847 -1.5397 H 0 0 0 0 0 0 5.1008 -4.2648 -2.4096 H 0 0 0 0 0 0 3.2026 -3.3018 1.5022 H 0 0 0 0 0 0 0.7541 -3.5710 1.6932 H 0 0 0 0 0 0 0.7065 -5.7768 -2.0045 H 0 0 0 0 0 0 3.1373 -5.5307 -2.2013 H 0 0 0 0 0 0 -4.1222 -4.3601 0.2918 H 0 0 0 0 0 0 -5.4119 -5.9772 -0.5527 H 0 0 0 0 0 0 -6.8552 -7.9677 -0.7421 H 0 0 0 0 0 0 -5.8826 -10.2487 -0.5410 H 0 0 0 0 0 0 -3.4401 -10.5258 -0.1444 H 0 0 0 0 0 0 -1.9783 -8.5396 0.0575 H 0 0 0 0 0 0 -2.8875 -1.9386 0.5340 H 0 0 0 0 0 0 -1.8542 -0.0427 0.6467 H 0 0 0 0 0 0 -1.0989 2.1269 0.4810 H 0 0 0 0 0 0 -0.1645 2.0879 1.9709 H 0 0 0 0 0 0 1.8870 2.2565 0.4818 H 0 0 0 0 0 0 2.8514 1.9693 -1.5748 H 0 0 0 0 0 0 4.9797 2.6699 -2.6230 H 0 0 0 0 0 0 5.4678 5.0882 -2.9625 H 0 0 0 0 0 0 3.8194 6.7990 -2.2333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 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 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 49 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 M END > ZINC04354092 > -2.41378 > 9.83387e-05 > 1 $$$$ ZINC04392726 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.8620 -4.8188 6.5030 C 0 0 0 0 0 0 -4.6111 -3.4928 6.1033 C 0 0 0 0 0 0 -4.6719 -3.1422 4.7405 C 0 0 0 0 0 0 -4.9818 -4.1180 3.7634 C 0 0 0 0 0 0 -5.2367 -5.4441 4.1758 C 0 0 0 0 0 0 -5.1767 -5.7944 5.5386 C 0 0 0 0 0 0 -5.0545 -3.7766 2.2741 C 0 0 0 0 0 0 -4.1230 -2.6251 1.8737 C 0 0 0 0 0 0 -3.8600 -2.5613 0.0648 S 0 0 0 0 0 0 -5.0073 -1.8997 -0.5742 O 0 0 0 0 0 0 -3.4012 -3.8818 -0.3946 O 0 0 0 0 0 0 -2.4745 -1.4372 -0.0447 C 0 0 0 0 0 0 -1.3013 -1.6251 0.5717 N 0 0 0 0 0 0 -0.4334 -0.5473 0.3656 C 0 0 0 0 0 0 -0.9669 0.4412 -0.4147 C 0 0 0 0 0 0 -2.6001 0.0919 -0.9091 S 0 0 0 0 0 0 -0.2178 1.6832 -0.7606 C 0 0 0 0 0 0 0.8531 2.0242 0.3031 C 0 0 0 0 0 0 1.5564 0.8018 0.9137 C 0 0 0 0 0 0 0.8985 -0.4542 0.9558 C 0 0 0 0 0 0 1.5344 -1.5669 1.5421 C 0 0 0 0 0 0 2.8231 -1.4287 2.0894 C 0 0 0 0 0 0 3.4754 -0.1811 2.0568 C 0 0 0 0 0 0 2.8459 0.9466 1.4737 C 0 0 0 0 0 0 3.4137 2.1995 1.4213 O 0 0 0 0 0 0 4.6908 2.4056 2.0229 C 0 0 0 0 0 0 5.1451 3.8665 1.9120 C 0 0 0 0 0 0 4.3906 4.6896 1.3453 O 0 0 0 0 0 0 -6.4919 -3.5338 1.8278 C 0 0 0 0 0 0 -7.3163 -2.6143 2.5140 C 0 0 0 0 0 0 -8.6402 -2.3906 2.0887 C 0 0 0 0 0 0 -9.1474 -3.0811 0.9716 C 0 0 0 0 0 0 -8.3298 -3.9950 0.2800 C 0 0 0 0 0 0 -7.0069 -4.2210 0.7070 C 0 0 0 0 0 0 -4.8148 -5.0866 7.5486 H 0 0 0 0 0 0 -4.3715 -2.7426 6.8433 H 0 0 0 0 0 0 -4.4815 -2.1171 4.4612 H 0 0 0 0 0 0 -5.4843 -6.1993 3.4434 H 0 0 0 0 0 0 -5.3730 -6.8121 5.8436 H 0 0 0 0 0 0 -4.6946 -4.6664 1.7541 H 0 0 0 0 0 0 -3.1338 -2.7853 2.3000 H 0 0 0 0 0 0 -4.4824 -1.6510 2.1927 H 0 0 0 0 0 0 -0.8928 2.5269 -0.9052 H 0 0 0 0 0 0 0.2833 1.5203 -1.7152 H 0 0 0 0 0 0 0.3807 2.5485 1.1342 H 0 0 0 0 0 0 1.5781 2.7232 -0.1175 H 0 0 0 0 0 0 1.0362 -2.5249 1.5674 H 0 0 0 0 0 0 3.3145 -2.2793 2.5373 H 0 0 0 0 0 0 4.4616 -0.1080 2.4890 H 0 0 0 0 0 0 4.6579 2.1455 3.0813 H 0 0 0 0 0 0 5.4418 1.7817 1.5377 H 0 0 0 0 0 0 -6.9374 -2.0786 3.3717 H 0 0 0 0 0 0 -9.2652 -1.6862 2.6179 H 0 0 0 0 0 0 -10.1606 -2.9052 0.6411 H 0 0 0 0 0 0 -8.7133 -4.5176 -0.5841 H 0 0 0 0 0 0 -6.3837 -4.9133 0.1587 H 0 0 0 0 0 0 6.2611 4.1374 2.4088 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 29 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 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 2 0 0 0 13 14 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 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 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04392726 > 14.4613 > 4.74386e-05 > 1 $$$$ ZINC04394043 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -5.1603 2.6313 0.5908 C 0 0 0 0 0 0 -4.4111 1.3097 0.3749 C 0 0 0 0 0 0 -3.6913 0.9224 1.5369 O 0 0 0 0 0 0 -4.3003 0.2527 2.5239 C 0 0 0 0 0 0 -5.5086 0.0416 2.6299 O 0 0 0 0 0 0 -3.3282 -0.2309 3.5962 C 0 0 0 0 0 0 -2.3947 -1.2191 3.0431 N 0 0 0 0 0 0 -2.8835 -2.6043 3.0240 C 0 0 0 0 0 0 -1.1556 -0.8448 2.6425 C 0 0 0 0 0 0 -0.7071 0.2887 2.8209 O 0 0 0 0 0 0 -0.2523 -1.9015 2.0627 C 0 0 0 0 0 0 0.8681 -2.2948 2.8288 C 0 0 0 0 0 0 1.7454 -3.2946 2.3700 C 0 0 0 0 0 0 1.5137 -3.9084 1.1275 C 0 0 0 0 0 0 0.4175 -3.5077 0.3427 C 0 0 0 0 0 0 -0.4653 -2.4976 0.7858 C 0 0 0 0 0 0 -1.5918 -2.0915 -0.1643 C 0 0 0 0 0 0 -1.0852 -1.2880 -1.3793 C 0 0 0 0 0 0 -2.0182 -1.3342 -2.6139 C 0 0 2 0 0 0 -2.2143 -2.3793 -2.8562 H 0 0 0 0 0 0 -1.3584 -0.6642 -3.8439 C 0 0 0 0 0 0 -2.1135 -0.9028 -5.1609 C 0 0 0 0 0 0 -2.3073 -2.0659 -5.5252 O 0 0 0 0 0 0 -2.4291 0.2652 -6.0406 C 0 0 0 0 0 0 -2.5957 1.5759 -5.5393 C 0 0 0 0 0 0 -2.9076 2.6418 -6.4058 C 0 0 0 0 0 0 -3.0707 2.4311 -7.7924 C 0 0 0 0 0 0 -2.9229 1.1171 -8.2879 C 0 0 0 0 0 0 -2.6141 0.0478 -7.4242 C 0 0 0 0 0 0 -3.3973 3.5510 -8.6957 C 0 0 0 0 0 0 -4.3437 3.3928 -9.7337 C 0 0 0 0 0 0 -4.6557 4.4606 -10.5981 C 0 0 0 0 0 0 -4.0222 5.7058 -10.4349 C 0 0 0 0 0 0 -3.0792 5.8801 -9.4058 C 0 0 0 0 0 0 -2.7715 4.8093 -8.5436 C 0 0 0 0 0 0 -4.3998 7.0144 -11.4938 Cl 0 0 0 0 0 0 -3.3763 -0.6936 -2.2996 C 0 0 0 0 0 0 -3.5686 0.4793 -2.6843 O 0 0 0 0 0 0 -5.9210 2.5339 1.3648 H 0 0 0 0 0 0 -4.4732 3.4260 0.8789 H 0 0 0 0 0 0 -5.6573 2.9330 -0.3310 H 0 0 0 0 0 0 -3.6861 1.4442 -0.4256 H 0 0 0 0 0 0 -5.0911 0.5182 0.0547 H 0 0 0 0 0 0 -3.8923 -0.6612 4.4225 H 0 0 0 0 0 0 -2.7989 0.6328 3.9994 H 0 0 0 0 0 0 -2.1254 -3.3047 3.3766 H 0 0 0 0 0 0 -3.7604 -2.7336 3.6584 H 0 0 0 0 0 0 -3.1754 -2.8963 2.0151 H 0 0 0 0 0 0 1.0497 -1.8244 3.7846 H 0 0 0 0 0 0 2.5939 -3.5880 2.9702 H 0 0 0 0 0 0 2.1820 -4.6763 0.7672 H 0 0 0 0 0 0 0.2574 -3.9690 -0.6217 H 0 0 0 0 0 0 -2.0776 -3.0054 -0.5093 H 0 0 0 0 0 0 -2.3778 -1.5231 0.3300 H 0 0 0 0 0 0 -0.9012 -0.2551 -1.0805 H 0 0 0 0 0 0 -0.1207 -1.6875 -1.6897 H 0 0 0 0 0 0 -1.2214 0.3975 -3.6542 H 0 0 0 0 0 0 -0.3595 -1.0738 -3.9791 H 0 0 0 0 0 0 -2.5219 1.7790 -4.4807 H 0 0 0 0 0 0 -3.0458 3.6265 -5.9846 H 0 0 0 0 0 0 -3.0440 0.9191 -9.3422 H 0 0 0 0 0 0 -2.5146 -0.9499 -7.8279 H 0 0 0 0 0 0 -4.8462 2.4451 -9.8616 H 0 0 0 0 0 0 -5.3839 4.3251 -11.3837 H 0 0 0 0 0 0 -2.5913 6.8347 -9.2775 H 0 0 0 0 0 0 -2.0411 4.9539 -7.7608 H 0 0 0 0 0 0 -4.1804 -1.3700 -1.6267 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 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 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 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 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC04394043 > 19_R_37_21_18_20 > -11.7684 > 6.70406e-05 > 1 > 19_R_37_21_18_20 $$$$ ZINC04396064 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 9.2853 5.4445 4.2354 C 0 0 0 0 0 0 10.0416 5.6801 3.0570 O 0 0 0 0 0 0 9.3970 6.2433 1.9747 C 0 0 0 0 0 0 8.0158 6.5574 1.9337 C 0 0 0 0 0 0 7.4386 7.1284 0.7770 C 0 0 0 0 0 0 8.2572 7.3876 -0.3471 C 0 0 0 0 0 0 9.6283 7.0776 -0.3143 C 0 0 0 0 0 0 10.1879 6.5058 0.8404 C 0 0 0 0 0 0 11.5100 6.1884 0.8814 O 0 0 0 0 0 0 5.9305 7.4007 0.7434 C 0 0 2 0 0 0 5.6449 7.5212 1.7892 H 0 0 0 0 0 0 5.0774 6.2081 0.2090 C 0 0 1 0 0 0 5.1526 5.3873 0.9222 H 0 0 0 0 0 0 3.6035 6.6272 0.1097 C 0 0 0 0 0 0 2.5891 5.5186 0.2915 C 0 0 0 0 0 0 3.2361 7.8341 -0.0908 N 0 0 0 0 0 0 4.1793 8.8635 -0.2423 C 0 0 0 0 0 0 5.4726 8.7234 0.1298 C 0 0 0 0 0 0 6.4066 9.7986 -0.0046 C 0 0 0 0 0 0 7.1818 10.6555 -0.0873 N 0 0 0 0 0 0 3.5332 10.3660 -0.9287 S 0 0 0 0 0 0 1.8619 9.9275 -1.5054 C 0 0 0 0 0 0 1.1107 11.0588 -2.2252 C 0 0 0 0 0 0 1.7677 11.9577 -2.7559 O 0 0 0 0 0 0 -0.2469 10.9865 -2.3149 N 0 0 0 0 0 0 -1.0733 12.0900 -2.7301 C 0 0 0 0 0 0 -0.7762 13.4207 -2.3404 C 0 0 0 0 0 0 -1.6019 14.4899 -2.7377 C 0 0 0 0 0 0 -2.7406 14.2473 -3.5271 C 0 0 0 0 0 0 -3.0523 12.9329 -3.9193 C 0 0 0 0 0 0 -2.2266 11.8630 -3.5236 C 0 0 0 0 0 0 -0.9670 9.7946 -1.9896 C 0 0 0 0 0 0 -0.7536 8.5983 -2.7147 C 0 0 0 0 0 0 -1.4704 7.4321 -2.3845 C 0 0 0 0 0 0 -2.4103 7.4548 -1.3364 C 0 0 0 0 0 0 -2.6384 8.6459 -0.6210 C 0 0 0 0 0 0 -1.9224 9.8135 -0.9480 C 0 0 0 0 0 0 5.5719 5.6619 -1.1472 C 0 0 0 0 0 0 5.1633 6.0751 -2.2341 O 0 0 0 0 0 0 6.5225 4.7298 -0.9898 O 0 0 0 0 0 0 7.1888 4.2119 -2.1254 C 0 0 0 0 0 0 8.3974 3.4103 -1.6958 C 0 0 0 0 0 0 8.5723 2.1045 -1.9496 C 0 0 0 0 0 0 8.8635 6.3697 4.6305 H 0 0 0 0 0 0 8.4829 4.7275 4.0568 H 0 0 0 0 0 0 9.9359 5.0254 5.0030 H 0 0 0 0 0 0 7.3805 6.3547 2.7816 H 0 0 0 0 0 0 7.8424 7.8109 -1.2511 H 0 0 0 0 0 0 10.2509 7.2747 -1.1749 H 0 0 0 0 0 0 11.7067 5.8457 1.7427 H 0 0 0 0 0 0 2.6651 4.7998 -0.5245 H 0 0 0 0 0 0 1.5755 5.9216 0.2970 H 0 0 0 0 0 0 2.7563 4.9992 1.2348 H 0 0 0 0 0 0 1.2890 9.6016 -0.6372 H 0 0 0 0 0 0 1.9499 9.0803 -2.1844 H 0 0 0 0 0 0 0.0909 13.6373 -1.7325 H 0 0 0 0 0 0 -1.3578 15.4985 -2.4369 H 0 0 0 0 0 0 -3.3723 15.0687 -3.8331 H 0 0 0 0 0 0 -3.9252 12.7439 -4.5272 H 0 0 0 0 0 0 -2.4871 10.8640 -3.8432 H 0 0 0 0 0 0 -0.0460 8.5705 -3.5316 H 0 0 0 0 0 0 -1.3032 6.5204 -2.9400 H 0 0 0 0 0 0 -2.9625 6.5603 -1.0859 H 0 0 0 0 0 0 -3.3661 8.6657 0.1777 H 0 0 0 0 0 0 -2.1077 10.7254 -0.3973 H 0 0 0 0 0 0 6.5061 3.5867 -2.7026 H 0 0 0 0 0 0 7.5229 5.0245 -2.7727 H 0 0 0 0 0 0 9.1553 3.9542 -1.1482 H 0 0 0 0 0 0 9.4607 1.5888 -1.6145 H 0 0 0 0 0 0 7.8347 1.5320 -2.4933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 50 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 38 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 43 2 0 0 0 42 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC04396064 > 10_S_18_5_12_11 > 12_S_38_14_10_13 > 65.288 > 5.77665e-05 > 1 > 10_S_18_5_12_11 > 12_S_38_14_10_13 $$$$ ZINC04396064 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 9.2438 7.1712 4.1614 C 0 0 0 0 0 0 9.9937 6.6214 3.0883 O 0 0 0 0 0 0 9.3429 6.3933 1.8933 C 0 0 0 0 0 0 7.9937 6.7387 1.6329 C 0 0 0 0 0 0 7.4013 6.4453 0.3833 C 0 0 0 0 0 0 8.1743 5.8129 -0.6168 C 0 0 0 0 0 0 9.5170 5.4762 -0.3689 C 0 0 0 0 0 0 10.0913 5.7649 0.8805 C 0 0 0 0 0 0 11.3853 5.4338 1.1386 O 0 0 0 0 0 0 5.9254 6.7892 0.1430 C 0 0 2 0 0 0 5.5274 7.0699 1.1190 H 0 0 0 0 0 0 4.9704 5.6583 -0.2808 C 0 0 0 0 0 0 6.1345 8.9092 -0.2438 H 0 0 0 0 0 0 3.8070 5.9717 -0.9183 C 0 0 0 0 0 0 2.7682 4.9563 -1.3712 C 0 0 0 0 0 0 3.4381 7.3068 -1.1502 N 0 0 0 0 0 0 4.2775 8.2629 -1.0760 C 0 0 0 0 0 0 5.7441 8.0334 -0.7616 C 0 0 2 0 0 0 6.4737 7.9681 -2.0393 C 0 0 0 0 0 0 7.0475 7.9180 -3.0443 N 0 0 0 0 0 0 3.7592 9.9640 -1.3331 S 0 0 0 0 0 0 2.0041 9.7739 -1.7820 C 0 0 0 0 0 0 1.2688 11.0931 -2.0639 C 0 0 0 0 0 0 1.9409 12.0920 -2.3309 O 0 0 0 0 0 0 -0.0938 11.0944 -2.0661 N 0 0 0 0 0 0 -0.8878 12.2951 -2.0838 C 0 0 0 0 0 0 -0.5000 13.4480 -1.3547 C 0 0 0 0 0 0 -1.2956 14.6099 -1.3661 C 0 0 0 0 0 0 -2.4940 14.6381 -2.1020 C 0 0 0 0 0 0 -2.8960 13.5018 -2.8270 C 0 0 0 0 0 0 -2.1008 12.3397 -2.8172 C 0 0 0 0 0 0 -0.8523 9.8835 -2.0300 C 0 0 0 0 0 0 -0.7745 8.9475 -3.0883 C 0 0 0 0 0 0 -1.5262 7.7580 -3.0381 C 0 0 0 0 0 0 -2.3673 7.5008 -1.9386 C 0 0 0 0 0 0 -2.4627 8.4365 -0.8909 C 0 0 0 0 0 0 -1.7110 9.6263 -0.9371 C 0 0 0 0 0 0 5.3459 4.2447 0.0104 C 0 0 0 0 0 0 5.1898 3.3067 -0.7726 O 0 0 0 0 0 0 5.9147 4.1161 1.2210 O 0 0 0 0 0 0 6.4785 2.8762 1.6041 C 0 0 0 0 0 0 7.3496 3.0596 2.8275 C 0 0 0 0 0 0 7.1203 2.4834 4.0172 C 0 0 0 0 0 0 8.8794 8.1710 3.9216 H 0 0 0 0 0 0 8.4005 6.5320 4.4272 H 0 0 0 0 0 0 9.8823 7.2562 5.0407 H 0 0 0 0 0 0 7.3934 7.2150 2.3919 H 0 0 0 0 0 0 7.7459 5.5705 -1.5797 H 0 0 0 0 0 0 10.1053 4.9924 -1.1352 H 0 0 0 0 0 0 11.5994 5.7219 2.0155 H 0 0 0 0 0 0 3.1567 4.3555 -2.1943 H 0 0 0 0 0 0 1.8573 5.4453 -1.7191 H 0 0 0 0 0 0 2.4926 4.2874 -0.5554 H 0 0 0 0 0 0 1.5051 9.2460 -0.9688 H 0 0 0 0 0 0 1.9497 9.1428 -2.6683 H 0 0 0 0 0 0 0.4137 13.4557 -0.7777 H 0 0 0 0 0 0 -0.9831 15.4818 -0.8099 H 0 0 0 0 0 0 -3.1028 15.5307 -2.1118 H 0 0 0 0 0 0 -3.8154 13.5211 -3.3942 H 0 0 0 0 0 0 -2.4321 11.4831 -3.3868 H 0 0 0 0 0 0 -0.1451 9.1386 -3.9462 H 0 0 0 0 0 0 -1.4618 7.0433 -3.8463 H 0 0 0 0 0 0 -2.9454 6.5884 -1.9026 H 0 0 0 0 0 0 -3.1157 8.2428 -0.0520 H 0 0 0 0 0 0 -1.7951 10.3421 -0.1311 H 0 0 0 0 0 0 5.6838 2.1577 1.8092 H 0 0 0 0 0 0 7.0934 2.4708 0.7987 H 0 0 0 0 0 0 8.2082 3.7046 2.7023 H 0 0 0 0 0 0 7.7823 2.6537 4.8538 H 0 0 0 0 0 0 6.2705 1.8344 4.1734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 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 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 43 2 0 0 0 42 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC04396064 > 10_R_12_5_18_11 > 18_S_17_19_10_13 > 61.4177 > 6.08919e-05 > 1 > 10_R_12_5_18_11 > 18_S_17_19_10_13 $$$$ ZINC04396064 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 10.1248 6.7668 1.5270 C 0 0 0 0 0 0 9.6482 7.6620 0.5328 O 0 0 0 0 0 0 8.2833 7.7743 0.3636 C 0 0 0 0 0 0 7.3187 7.0608 1.1167 C 0 0 0 0 0 0 5.9387 7.2300 0.8642 C 0 0 0 0 0 0 5.5213 8.1244 -0.1454 C 0 0 0 0 0 0 6.4725 8.8436 -0.8909 C 0 0 0 0 0 0 7.8430 8.6641 -0.6349 C 0 0 0 0 0 0 8.7757 9.3478 -1.3518 O 0 0 0 0 0 0 4.9116 6.4400 1.6749 C 0 0 2 0 0 0 5.4710 5.7790 2.3392 H 0 0 0 0 0 0 3.9994 5.5516 0.8165 C 0 0 0 0 0 0 4.6906 8.2615 2.8333 H 0 0 0 0 0 0 2.6964 5.9048 0.6135 C 0 0 0 0 0 0 1.6855 5.0985 -0.1885 C 0 0 0 0 0 0 2.1726 7.1044 1.1192 N 0 0 0 0 0 0 2.7777 7.7901 2.0076 C 0 0 0 0 0 0 4.1046 7.3700 2.6091 C 0 0 1 0 0 0 3.8582 6.7378 3.9141 C 0 0 0 0 0 0 3.6723 6.2371 4.9414 N 0 0 0 0 0 0 2.0969 9.3516 2.5934 S 0 0 0 0 0 0 0.9166 9.7883 1.2752 C 0 0 0 0 0 0 1.5845 10.1329 -0.0731 C 0 0 0 0 0 0 2.8041 10.3256 -0.0833 O 0 0 0 0 0 0 0.8239 10.1822 -1.2019 N 0 0 0 0 0 0 1.2992 10.6927 -2.4615 C 0 0 0 0 0 0 2.1484 11.8269 -2.5257 C 0 0 0 0 0 0 2.5956 12.3247 -3.7647 C 0 0 0 0 0 0 2.1969 11.7023 -4.9612 C 0 0 0 0 0 0 1.3490 10.5810 -4.9167 C 0 0 0 0 0 0 0.9024 10.0815 -3.6782 C 0 0 0 0 0 0 -0.5262 9.7245 -1.2274 C 0 0 0 0 0 0 -0.8169 8.3451 -1.1218 C 0 0 0 0 0 0 -2.1515 7.8986 -1.1618 C 0 0 0 0 0 0 -3.1996 8.8257 -1.3201 C 0 0 0 0 0 0 -2.9135 10.1992 -1.4450 C 0 0 0 0 0 0 -1.5795 10.6488 -1.4038 C 0 0 0 0 0 0 4.5927 4.2712 0.3039 C 0 0 0 0 0 0 3.9588 3.3481 -0.2093 O 0 0 0 0 0 0 5.9266 4.2185 0.4743 O 0 0 0 0 0 0 6.6603 3.1068 -0.0017 C 0 0 0 0 0 0 8.1432 3.3712 0.1408 C 0 0 0 0 0 0 8.9734 2.6486 0.9083 C 0 0 0 0 0 0 9.7807 7.0553 2.5212 H 0 0 0 0 0 0 9.8168 5.7409 1.3216 H 0 0 0 0 0 0 11.2145 6.7869 1.5375 H 0 0 0 0 0 0 7.6220 6.3655 1.8841 H 0 0 0 0 0 0 4.4721 8.2702 -0.3608 H 0 0 0 0 0 0 6.1493 9.5309 -1.6595 H 0 0 0 0 0 0 9.6331 9.0995 -1.0346 H 0 0 0 0 0 0 1.5315 4.1174 0.2619 H 0 0 0 0 0 0 2.0280 4.9611 -1.2146 H 0 0 0 0 0 0 0.7136 5.5898 -0.2241 H 0 0 0 0 0 0 0.3443 10.6563 1.5997 H 0 0 0 0 0 0 0.2131 8.9636 1.1866 H 0 0 0 0 0 0 2.4692 12.3294 -1.6245 H 0 0 0 0 0 0 3.2479 13.1855 -3.7952 H 0 0 0 0 0 0 2.5422 12.0837 -5.9114 H 0 0 0 0 0 0 1.0417 10.1003 -5.8342 H 0 0 0 0 0 0 0.2562 9.2153 -3.6760 H 0 0 0 0 0 0 -0.0155 7.6281 -1.0117 H 0 0 0 0 0 0 -2.3707 6.8438 -1.0760 H 0 0 0 0 0 0 -4.2237 8.4821 -1.3542 H 0 0 0 0 0 0 -3.7183 10.9081 -1.5780 H 0 0 0 0 0 0 -1.3662 11.7032 -1.5117 H 0 0 0 0 0 0 6.3821 2.2126 0.5579 H 0 0 0 0 0 0 6.4333 2.9252 -1.0534 H 0 0 0 0 0 0 8.5299 4.2069 -0.4258 H 0 0 0 0 0 0 10.0254 2.8871 0.9682 H 0 0 0 0 0 0 8.6158 1.8090 1.4872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 15 53 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 3 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 66 1 0 0 0 41 67 1 0 0 0 42 43 2 0 0 0 42 68 1 0 0 0 43 69 1 0 0 0 43 70 1 0 0 0 M END > ZINC04396064 > 10_R_12_5_18_11 > 18_R_17_19_10_13 > 52.9732 > 9.42733e-05 > 1 > 10_R_12_5_18_11 > 18_R_17_19_10_13 $$$$ ZINC04397113 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 1.1983 1.9349 0.8317 C 0 0 0 0 0 0 1.3505 3.2950 0.5097 C 0 0 0 0 0 0 0.2342 4.0448 0.0980 C 0 0 0 0 0 0 -1.0365 3.4441 0.0057 C 0 0 0 0 0 0 -1.2037 2.0679 0.3291 C 0 0 0 0 0 0 -0.0700 1.3295 0.7409 C 0 0 0 0 0 0 -2.5066 1.3566 0.2581 C 0 0 0 0 0 0 -3.6181 1.8868 -0.0674 N 0 0 0 0 0 0 -4.7642 1.0936 -0.1122 C 0 0 0 0 0 0 -4.8292 -0.0918 -0.8869 C 0 0 0 0 0 0 -6.0127 -0.8546 -0.9255 C 0 0 0 0 0 0 -7.1326 -0.4186 -0.1954 C 0 0 0 0 0 0 -7.0998 0.7789 0.5804 C 0 0 0 0 0 0 -5.9025 1.5243 0.6031 C 0 0 0 0 0 0 -8.3124 1.0065 1.2070 N 0 0 0 0 0 0 -9.0263 -0.0364 0.7954 C 0 0 0 0 0 0 -8.4169 -0.9204 -0.0200 N 0 0 0 0 0 0 -8.9844 -2.1250 -0.5905 C 0 0 0 0 0 0 -8.5276 -3.3760 0.1748 C 0 0 0 0 0 0 -9.0766 -4.5824 -0.4098 N 0 0 0 0 0 0 -10.1261 -5.3020 0.0353 C 0 0 0 0 0 0 -10.4644 -6.3824 -0.6613 N 0 0 0 0 0 0 -9.5202 -6.3687 -1.6727 C 0 0 0 0 0 0 -8.6366 -5.2555 -1.5436 C 0 0 0 0 0 0 -7.5913 -5.0342 -2.4578 C 0 0 0 0 0 0 -7.4151 -5.9321 -3.5287 C 0 0 0 0 0 0 -8.2880 -7.0374 -3.6897 C 0 0 0 0 0 0 -9.3231 -7.2526 -2.7542 C 0 0 0 0 0 0 -8.1312 -7.9602 -4.7234 N 0 0 0 0 0 0 -8.0866 -7.5449 -5.9268 C 0 0 0 0 0 0 -7.9039 -8.4040 -7.1257 C 0 0 0 0 0 0 -7.9101 -7.7778 -8.3937 C 0 0 0 0 0 0 -7.7420 -8.5260 -9.5750 C 0 0 0 0 0 0 -7.5641 -9.9188 -9.5031 C 0 0 0 0 0 0 -7.5548 -10.5584 -8.2507 C 0 0 0 0 0 0 -7.7227 -9.8147 -7.0663 C 0 0 0 0 0 0 -7.7023 -10.4977 -5.8831 O 0 0 0 0 0 0 -2.0782 4.2287 -0.4019 O 0 0 0 0 0 0 2.0544 1.3564 1.1489 H 0 0 0 0 0 0 2.3208 3.7654 0.5776 H 0 0 0 0 0 0 0.3506 5.0902 -0.1496 H 0 0 0 0 0 0 -0.1654 0.2833 0.9940 H 0 0 0 0 0 0 -2.4701 0.2942 0.5183 H 0 0 0 0 0 0 -3.9758 -0.4148 -1.4681 H 0 0 0 0 0 0 -6.0643 -1.7549 -1.5161 H 0 0 0 0 0 0 -5.8752 2.4343 1.1820 H 0 0 0 0 0 0 -10.0529 -0.1654 1.1093 H 0 0 0 0 0 0 -10.0725 -2.0433 -0.5789 H 0 0 0 0 0 0 -8.6852 -2.1819 -1.6383 H 0 0 0 0 0 0 -7.4395 -3.4569 0.1693 H 0 0 0 0 0 0 -8.8327 -3.3193 1.2209 H 0 0 0 0 0 0 -10.6779 -5.0165 0.9203 H 0 0 0 0 0 0 -6.9270 -4.1946 -2.3329 H 0 0 0 0 0 0 -6.5960 -5.7750 -4.2178 H 0 0 0 0 0 0 -9.9838 -8.0999 -2.8518 H 0 0 0 0 0 0 -8.1934 -6.4756 -6.1340 H 0 0 0 0 0 0 -8.0464 -6.7086 -8.4712 H 0 0 0 0 0 0 -7.7501 -8.0319 -10.5362 H 0 0 0 0 0 0 -7.4349 -10.4986 -10.4057 H 0 0 0 0 0 0 -7.4181 -11.6289 -8.1949 H 0 0 0 0 0 0 -7.8300 -9.9082 -5.1449 H 0 0 0 0 0 0 -2.8919 3.7329 -0.4253 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 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 44 1 0 0 0 11 12 1 0 0 0 11 45 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 46 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 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 24 1 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 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 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M END > ZINC04397113 > 38.4475 > 0.000113411 > 1 $$$$ ZINC04397893 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.1255 7.0276 -0.1622 C 0 0 0 0 0 0 -4.0709 5.8568 0.8301 C 0 0 0 0 0 0 -4.0499 4.5559 0.1532 N 0 0 0 0 0 0 -2.8773 3.8995 -0.0997 C 0 0 0 0 0 0 -2.8263 2.5012 -0.3122 C 0 0 0 0 0 0 -1.6122 1.8364 -0.5686 C 0 0 0 0 0 0 -0.3991 2.5578 -0.6250 C 0 0 0 0 0 0 -0.4325 3.9484 -0.4076 C 0 0 0 0 0 0 -1.6501 4.6061 -0.1514 C 0 0 0 0 0 0 0.8714 1.9679 -0.8665 N 0 0 0 0 0 0 1.1939 0.7310 -1.2874 C 0 0 0 0 0 0 0.3806 -0.1490 -1.5583 O 0 0 0 0 0 0 2.6886 0.4343 -1.4460 C 0 0 0 0 0 0 3.4663 1.5187 -0.9401 O 0 0 0 0 0 0 4.8001 1.4443 -0.9923 C 0 0 0 0 0 0 5.4431 0.5038 -1.4555 O 0 0 0 0 0 0 5.4677 2.6763 -0.3938 C 0 0 0 0 0 0 6.9970 2.6517 -0.5181 C 0 0 0 0 0 0 7.6117 3.8665 0.1021 C 0 0 0 0 0 0 7.7355 5.0090 -0.5747 N 0 0 0 0 0 0 8.3013 5.8616 0.3598 C 0 0 0 0 0 0 8.6836 7.2148 0.2475 C 0 0 0 0 0 0 9.2417 7.8955 1.3520 C 0 0 0 0 0 0 9.4231 7.2317 2.5845 C 0 0 0 0 0 0 9.0472 5.8799 2.7205 C 0 0 0 0 0 0 8.4946 5.2117 1.6130 C 0 0 0 0 0 0 8.0241 3.9284 1.3921 N 0 0 0 0 0 0 7.9310 2.8267 2.2634 C 0 0 0 0 0 0 6.8183 2.7040 3.1202 C 0 0 0 0 0 0 6.7214 1.6010 3.9908 C 0 0 0 0 0 0 7.7381 0.6256 4.0086 C 0 0 0 0 0 0 8.8547 0.7547 3.1591 C 0 0 0 0 0 0 8.9542 1.8570 2.2879 C 0 0 0 0 0 0 -5.4070 4.0784 -0.1639 C 0 0 0 0 0 0 -5.5676 3.6088 -1.6203 C 0 0 0 0 0 0 -5.9546 3.0898 0.8799 C 0 0 0 0 0 0 -5.0308 6.9917 -0.7683 H 0 0 0 0 0 0 -4.1213 7.9810 0.3660 H 0 0 0 0 0 0 -3.2753 7.0225 -0.8435 H 0 0 0 0 0 0 -4.9313 5.9086 1.4994 H 0 0 0 0 0 0 -3.2069 5.9577 1.4879 H 0 0 0 0 0 0 -3.7140 1.8960 -0.2797 H 0 0 0 0 0 0 -1.6455 0.7676 -0.7117 H 0 0 0 0 0 0 0.4754 4.5320 -0.4413 H 0 0 0 0 0 0 -1.6159 5.6738 -0.0077 H 0 0 0 0 0 0 1.6754 2.5614 -0.7283 H 0 0 0 0 0 0 2.9234 -0.4874 -0.9102 H 0 0 0 0 0 0 2.9026 0.2686 -2.5035 H 0 0 0 0 0 0 5.0761 3.5652 -0.8886 H 0 0 0 0 0 0 5.1847 2.7439 0.6561 H 0 0 0 0 0 0 7.4116 1.7455 -0.0764 H 0 0 0 0 0 0 7.2811 2.6256 -1.5711 H 0 0 0 0 0 0 8.5428 7.7185 -0.6959 H 0 0 0 0 0 0 9.5323 8.9325 1.2524 H 0 0 0 0 0 0 9.8519 7.7619 3.4247 H 0 0 0 0 0 0 9.1797 5.3571 3.6556 H 0 0 0 0 0 0 6.0403 3.4537 3.1111 H 0 0 0 0 0 0 5.8685 1.5042 4.6469 H 0 0 0 0 0 0 7.6636 -0.2204 4.6773 H 0 0 0 0 0 0 9.6362 0.0088 3.1762 H 0 0 0 0 0 0 9.8127 1.9554 1.6389 H 0 0 0 0 0 0 -6.0684 4.9441 -0.0993 H 0 0 0 0 0 0 -5.0404 2.6824 -1.8375 H 0 0 0 0 0 0 -6.6185 3.4377 -1.8539 H 0 0 0 0 0 0 -5.2017 4.3672 -2.3130 H 0 0 0 0 0 0 -5.9054 3.5184 1.8810 H 0 0 0 0 0 0 -7.0015 2.8614 0.6789 H 0 0 0 0 0 0 -5.4213 2.1431 0.9073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 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 47 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 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 27 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 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 27 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 62 1 0 0 0 35 63 1 0 0 0 35 64 1 0 0 0 35 65 1 0 0 0 36 66 1 0 0 0 36 67 1 0 0 0 36 68 1 0 0 0 M END > ZINC04397893 > -23.7103 > 7.95294e-05 > 1 $$$$ ZINC04403006 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -9.7052 -11.4022 -1.6873 C 0 0 0 0 0 0 -8.3775 -11.6657 -2.1168 O 0 0 0 0 0 0 -7.3609 -10.8995 -1.5914 C 0 0 0 0 0 0 -6.0608 -11.1493 -2.0700 C 0 0 0 0 0 0 -4.9614 -10.4119 -1.5900 C 0 0 0 0 0 0 -5.1375 -9.4033 -0.6198 C 0 0 0 0 0 0 -6.4395 -9.1595 -0.1320 C 0 0 0 0 0 0 -7.5424 -9.8934 -0.6116 C 0 0 0 0 0 0 -3.9748 -8.6458 -0.1164 C 0 0 0 0 0 0 -2.9539 -9.3539 0.5491 C 0 0 0 0 0 0 -1.8286 -8.6735 1.0502 C 0 0 0 0 0 0 -1.6946 -7.3403 0.9114 N 0 0 0 0 0 0 -2.6571 -6.6527 0.2708 C 0 0 0 0 0 0 -3.8197 -7.2457 -0.2685 C 0 0 0 0 0 0 -4.8174 -6.4446 -0.9708 C 0 0 0 0 0 0 -5.6115 -5.8122 -1.5264 N 0 0 0 0 0 0 -2.3293 -4.9140 0.1624 S 0 0 0 0 0 0 -0.7451 -4.6339 1.0240 C 0 0 0 0 0 0 -0.2812 -3.1788 1.0636 C 0 0 0 0 0 0 0.7173 -2.8677 1.7123 O 0 0 0 0 0 0 -0.9871 -2.2719 0.3762 N 0 0 0 0 0 0 -0.6144 -0.9333 0.3729 N 0 0 0 0 0 0 -1.3058 0.0260 -0.3470 C 0 0 0 0 0 0 -0.9874 1.3325 -0.3981 C 0 0 0 0 0 0 -1.7718 2.2998 -1.1874 C 0 0 0 0 0 0 -2.7680 2.0458 -1.8658 O 0 0 0 0 0 0 -1.1599 3.6342 -1.0285 C 0 0 0 0 0 0 -1.6071 4.8314 -1.6197 C 0 0 0 0 0 0 -0.8975 6.0243 -1.3579 C 0 0 0 0 0 0 0.2402 6.0123 -0.5173 C 0 0 0 0 0 0 0.6831 4.8080 0.0722 C 0 0 0 0 0 0 -0.0317 3.6274 -0.1961 C 0 0 0 0 0 0 0.3821 2.0509 0.4534 S 0 0 0 0 0 0 -0.7270 -9.3676 1.7535 C 0 0 0 0 0 0 -0.3955 -10.7087 1.4464 C 0 0 0 0 0 0 0.6475 -11.3740 2.1209 C 0 0 0 0 0 0 1.3793 -10.7058 3.1191 C 0 0 0 0 0 0 1.0662 -9.3724 3.4383 C 0 0 0 0 0 0 0.0223 -8.7128 2.7602 C 0 0 0 0 0 0 -10.3909 -12.0708 -2.2075 H 0 0 0 0 0 0 -9.8204 -11.5798 -0.6172 H 0 0 0 0 0 0 -10.0037 -10.3789 -1.9189 H 0 0 0 0 0 0 -5.9087 -11.9151 -2.8167 H 0 0 0 0 0 0 -3.9739 -10.6206 -1.9750 H 0 0 0 0 0 0 -6.5982 -8.3973 0.6170 H 0 0 0 0 0 0 -8.5177 -9.6641 -0.2107 H 0 0 0 0 0 0 -3.0518 -10.4203 0.6903 H 0 0 0 0 0 0 0.0315 -5.2290 0.5432 H 0 0 0 0 0 0 -0.8319 -4.9936 2.0495 H 0 0 0 0 0 0 -1.8131 -2.5263 -0.1492 H 0 0 0 0 0 0 0.2118 -0.7056 0.9201 H 0 0 0 0 0 0 -2.1598 -0.3564 -0.8915 H 0 0 0 0 0 0 -2.4777 4.8312 -2.2608 H 0 0 0 0 0 0 -1.2269 6.9525 -1.8035 H 0 0 0 0 0 0 0.7747 6.9315 -0.3247 H 0 0 0 0 0 0 1.5512 4.7922 0.7150 H 0 0 0 0 0 0 -0.9358 -11.2373 0.6755 H 0 0 0 0 0 0 0.8883 -12.3971 1.8697 H 0 0 0 0 0 0 2.1806 -11.2134 3.6368 H 0 0 0 0 0 0 1.6264 -8.8529 4.2025 H 0 0 0 0 0 0 -0.2070 -7.6886 3.0173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 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 47 1 0 0 0 11 12 1 0 0 0 11 34 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 3 0 0 0 17 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 2 0 0 0 19 21 1 0 0 0 21 22 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 23 52 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 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 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M END > ZINC04403006 > 0.541024 > 6.83483e-05 > 1 $$$$ ZINC04405350 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 0.6552 5.4980 5.5843 C 0 0 0 0 0 0 -0.5034 4.5083 5.7642 C 0 0 0 0 0 0 -1.7708 5.1892 6.0361 N 0 0 0 0 0 0 -2.1956 5.2273 7.3652 C 0 0 0 0 0 0 -3.3414 5.7695 7.8365 C 0 0 0 0 0 0 -4.2505 6.3914 6.8357 C 0 0 0 0 0 0 -5.3089 6.9650 7.1107 O 0 0 0 0 0 0 -3.7983 6.3292 5.4105 C 0 0 0 0 0 0 -2.5558 5.7321 5.0658 C 0 0 0 0 0 0 -2.1676 5.7145 3.7037 C 0 0 0 0 0 0 -2.9876 6.2663 2.6973 C 0 0 0 0 0 0 -4.2240 6.8353 3.0545 C 0 0 0 0 0 0 -4.6233 6.8735 4.3996 C 0 0 0 0 0 0 -5.0289 7.3430 2.0888 F 0 0 0 0 0 0 -2.6488 6.2470 1.3892 N 0 0 0 0 0 0 -1.3891 6.7378 0.9887 N 0 0 0 0 0 0 -0.1794 6.0421 0.9108 C 0 0 0 0 0 0 0.7486 6.8352 0.4885 N 0 0 0 0 0 0 0.1639 8.0614 0.2327 C 0 0 0 0 0 0 0.8706 9.1272 -0.2057 C 0 0 0 0 0 0 0.4189 10.4753 -0.5947 C 0 0 0 0 0 0 -0.7336 10.6995 -1.3760 C 0 0 0 0 0 0 -1.1240 12.0072 -1.7226 C 0 0 0 0 0 0 -0.3691 13.1280 -1.3039 C 0 0 0 0 0 0 0.7905 12.8952 -0.5277 C 0 0 0 0 0 0 1.1779 11.5869 -0.1793 C 0 0 0 0 0 0 -0.7466 14.3904 -1.6384 N 0 0 0 0 0 0 0.1352 15.5462 -1.4987 C 0 0 0 0 0 0 -2.0872 14.7080 -2.1244 C 0 0 0 0 0 0 -1.2471 7.9907 0.5496 C 0 0 0 0 0 0 -2.1513 8.8205 0.4556 O 0 0 0 0 0 0 0.0739 4.6155 1.2868 C 0 0 0 0 0 0 1.3114 4.2613 1.8699 C 0 0 0 0 0 0 1.5594 2.9302 2.2589 C 0 0 0 0 0 0 0.5749 1.9436 2.0594 C 0 0 0 0 0 0 -0.6546 2.2864 1.4648 C 0 0 0 0 0 0 -0.9033 3.6172 1.0751 C 0 0 0 0 0 0 -3.6646 5.6556 9.3749 C 0 0 0 0 0 0 -4.8622 5.5523 9.7183 O 0 0 0 0 0 0 1.5891 4.9697 5.3950 H 0 0 0 0 0 0 0.4827 6.1811 4.7535 H 0 0 0 0 0 0 0.7878 6.0989 6.4848 H 0 0 0 0 0 0 -0.2648 3.8300 6.5848 H 0 0 0 0 0 0 -0.5993 3.8615 4.8919 H 0 0 0 0 0 0 -1.5179 4.7590 8.0667 H 0 0 0 0 0 0 -1.2338 5.2668 3.4236 H 0 0 0 0 0 0 -5.5722 7.3215 4.6560 H 0 0 0 0 0 0 -3.3904 6.7250 0.8841 H 0 0 0 0 0 0 1.9267 8.9629 -0.3611 H 0 0 0 0 0 0 -1.3298 9.8688 -1.7219 H 0 0 0 0 0 0 -2.0120 12.1269 -2.3229 H 0 0 0 0 0 0 1.3946 13.7149 -0.1721 H 0 0 0 0 0 0 2.0625 11.4412 0.4228 H 0 0 0 0 0 0 1.1404 15.3114 -1.8514 H 0 0 0 0 0 0 -0.2154 16.4000 -2.0795 H 0 0 0 0 0 0 0.1987 15.8518 -0.4536 H 0 0 0 0 0 0 -2.8438 14.1765 -1.5452 H 0 0 0 0 0 0 -2.3122 15.7719 -2.0415 H 0 0 0 0 0 0 -2.1911 14.4214 -3.1715 H 0 0 0 0 0 0 2.0687 5.0154 2.0333 H 0 0 0 0 0 0 2.5033 2.6680 2.7147 H 0 0 0 0 0 0 0.7622 0.9234 2.3628 H 0 0 0 0 0 0 -1.4109 1.5299 1.3121 H 0 0 0 0 0 0 -1.8520 3.8677 0.6230 H 0 0 0 0 0 0 -2.6695 5.5657 10.1336 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 30 1 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 19 20 2 0 0 0 19 30 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 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 27 29 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 29 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 M CHG 1 65 -1 M END > ZINC04405350 > 68.8327 > 7.73011e-05 > 1 $$$$ ZINC04420799 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 3.7346 17.0063 -5.2728 C 0 0 0 0 0 0 4.0332 15.6952 -4.5760 C 0 0 0 0 0 0 5.0854 15.6139 -3.6420 C 0 0 0 0 0 0 5.3654 14.3932 -2.9974 C 0 0 0 0 0 0 4.5936 13.2432 -3.2715 C 0 0 0 0 0 0 3.5498 13.3267 -4.2234 C 0 0 0 0 0 0 3.2693 14.5474 -4.8684 C 0 0 0 0 0 0 4.9166 11.9482 -2.5832 C 0 0 0 0 0 0 6.0552 11.6881 -2.1994 O 0 0 0 0 0 0 3.8806 11.1380 -2.3608 N 0 0 0 0 0 0 3.9663 9.8515 -1.6875 C 0 0 0 0 0 0 2.6093 9.1508 -1.6728 C 0 0 0 0 0 0 1.5686 9.6891 -2.2105 N 0 0 0 0 0 0 0.2476 8.5692 -1.9782 S 0 0 0 0 0 0 1.2574 7.3336 -1.0915 C 0 0 0 0 0 0 0.9768 6.1833 -0.5571 N 0 0 0 0 0 0 -0.3280 5.5672 -0.6266 C 0 0 0 0 0 0 -1.2293 5.9131 -1.4714 N 0 0 0 0 0 0 -2.4411 5.2401 -1.6542 C 0 0 0 0 0 0 -2.4908 3.8836 -2.0496 C 0 0 0 0 0 0 -3.7297 3.2425 -2.2407 C 0 0 0 0 0 0 -4.9316 3.9547 -2.0541 C 0 0 0 0 0 0 -4.8859 5.3145 -1.6856 C 0 0 0 0 0 0 -3.6461 5.9538 -1.4936 C 0 0 0 0 0 0 -6.2643 3.2664 -2.2632 C 0 0 0 0 0 0 -0.5209 4.4665 0.3674 C 0 0 0 0 0 0 0.5007 3.5064 0.5572 C 0 0 0 0 0 0 0.3553 2.4706 1.5013 C 0 0 0 0 0 0 -0.8148 2.3861 2.2783 C 0 0 0 0 0 0 -1.8338 3.3423 2.1143 C 0 0 0 0 0 0 -1.6831 4.3777 1.1709 C 0 0 0 0 0 0 2.5233 7.9043 -1.0602 N 0 0 0 0 0 0 3.5802 7.2867 -0.4803 C 0 0 0 0 0 0 4.4115 6.4327 -1.2378 C 0 0 0 0 0 0 5.5148 5.7951 -0.6382 C 0 0 0 0 0 0 5.8026 6.0000 0.7340 C 0 0 0 0 0 0 4.9658 6.8487 1.4846 C 0 0 0 0 0 0 3.8630 7.4884 0.8879 C 0 0 0 0 0 0 6.8574 5.4184 1.4010 O 0 0 0 0 0 0 7.7349 4.5778 0.6660 C 0 0 0 0 0 0 4.3159 17.0841 -6.1918 H 0 0 0 0 0 0 2.6769 17.0807 -5.5270 H 0 0 0 0 0 0 3.9866 17.8529 -4.6336 H 0 0 0 0 0 0 5.6854 16.4842 -3.4176 H 0 0 0 0 0 0 6.1781 14.3368 -2.2864 H 0 0 0 0 0 0 2.9614 12.4563 -4.4751 H 0 0 0 0 0 0 2.4689 14.5966 -5.5928 H 0 0 0 0 0 0 2.9587 11.4212 -2.6624 H 0 0 0 0 0 0 4.3163 10.0059 -0.6654 H 0 0 0 0 0 0 4.7005 9.2263 -2.1985 H 0 0 0 0 0 0 -1.5776 3.3272 -2.2026 H 0 0 0 0 0 0 -3.7505 2.2033 -2.5344 H 0 0 0 0 0 0 -5.7995 5.8754 -1.5527 H 0 0 0 0 0 0 -3.6207 6.9978 -1.2176 H 0 0 0 0 0 0 -6.5733 3.3553 -3.3049 H 0 0 0 0 0 0 -6.1985 2.2073 -2.0128 H 0 0 0 0 0 0 -7.0363 3.7127 -1.6358 H 0 0 0 0 0 0 1.4057 3.5633 -0.0307 H 0 0 0 0 0 0 1.1433 1.7428 1.6297 H 0 0 0 0 0 0 -0.9285 1.5922 3.0026 H 0 0 0 0 0 0 -2.7318 3.2851 2.7124 H 0 0 0 0 0 0 -2.4694 5.1104 1.0614 H 0 0 0 0 0 0 4.2034 6.2612 -2.2843 H 0 0 0 0 0 0 6.1244 5.1510 -1.2530 H 0 0 0 0 0 0 5.1746 7.0078 2.5326 H 0 0 0 0 0 0 3.2330 8.1304 1.4867 H 0 0 0 0 0 0 7.2108 3.7109 0.2616 H 0 0 0 0 0 0 8.2194 5.1203 -0.1470 H 0 0 0 0 0 0 8.5183 4.2093 1.3283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 32 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 32 1 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 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 25 1 0 0 0 23 24 1 0 0 0 23 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 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 66 1 0 0 0 39 40 1 0 0 0 40 67 1 0 0 0 40 68 1 0 0 0 40 69 1 0 0 0 M END > ZINC04420799 > 22.2232 > 6.06099e-05 > 1 $$$$ ZINC04424837 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.6773 4.0181 5.1460 C 0 0 0 0 0 0 2.6965 2.9578 4.6320 C 0 0 0 0 0 0 1.3600 2.9718 5.3944 C 0 0 0 0 0 0 0.3846 1.8509 4.9734 C 0 0 1 0 0 0 0.9049 0.8921 5.0280 H 0 0 0 0 0 0 -0.8353 1.7541 5.8944 C 0 0 0 0 0 0 -1.8855 2.3306 5.6045 O 0 0 0 0 0 0 -0.7041 1.0414 7.0142 N 0 0 0 0 0 0 -1.7828 0.9371 7.9040 N 0 0 0 0 0 0 -1.6469 0.2823 9.0577 C 0 0 0 0 0 0 -0.5907 -0.2610 9.3865 O 0 0 0 0 0 0 -2.8722 0.2692 9.9085 C 0 0 0 0 0 0 -2.9407 -0.3431 11.1353 C 0 0 0 0 0 0 -4.5130 -0.1736 11.8671 S 0 0 0 0 0 0 -5.0323 0.7485 10.4592 C 0 0 0 0 0 0 -4.0760 0.8839 9.5346 N 0 0 0 0 0 0 -6.3964 1.2587 10.3660 C 0 0 0 0 0 0 -7.4519 0.3227 10.4136 C 0 0 0 0 0 0 -8.7905 0.7441 10.3205 C 0 0 0 0 0 0 -9.0861 2.1112 10.1796 C 0 0 0 0 0 0 -8.0452 3.0604 10.1348 C 0 0 0 0 0 0 -6.6896 2.6434 10.2288 C 0 0 0 0 0 0 -5.6721 3.6282 10.1934 C 0 0 0 0 0 0 -5.9946 4.9921 10.0576 C 0 0 0 0 0 0 -7.3390 5.3928 9.9588 C 0 0 0 0 0 0 -8.3622 4.4281 9.9986 C 0 0 0 0 0 0 -0.0837 2.0553 3.6090 N 0 0 0 0 0 0 0.3821 1.4084 2.4891 C 0 0 0 0 0 0 1.3166 0.6108 2.4462 O 0 0 0 0 0 0 -0.3521 1.7890 1.4464 O 0 0 0 0 0 0 -0.0579 1.2529 0.1667 C 0 0 0 0 0 0 -0.9837 1.7932 -0.9069 C 0 0 0 0 0 0 -1.5095 0.9255 -1.8868 C 0 0 0 0 0 0 -2.3556 1.4263 -2.8960 C 0 0 0 0 0 0 -2.6745 2.7977 -2.9319 C 0 0 0 0 0 0 -2.1456 3.6688 -1.9598 C 0 0 0 0 0 0 -1.2994 3.1679 -0.9510 C 0 0 0 0 0 0 3.9185 3.8593 6.1974 H 0 0 0 0 0 0 4.6113 3.9870 4.5841 H 0 0 0 0 0 0 3.2632 5.0217 5.0439 H 0 0 0 0 0 0 3.1560 1.9716 4.7117 H 0 0 0 0 0 0 2.5202 3.1258 3.5692 H 0 0 0 0 0 0 0.8770 3.9431 5.2747 H 0 0 0 0 0 0 1.5714 2.8750 6.4607 H 0 0 0 0 0 0 0.1121 0.5424 7.3455 H 0 0 0 0 0 0 -2.6193 1.4092 7.5795 H 0 0 0 0 0 0 -2.1500 -0.8814 11.6377 H 0 0 0 0 0 0 -7.2317 -0.7304 10.5142 H 0 0 0 0 0 0 -9.5903 0.0185 10.3540 H 0 0 0 0 0 0 -10.1165 2.4279 10.1073 H 0 0 0 0 0 0 -4.6304 3.3554 10.2684 H 0 0 0 0 0 0 -5.2071 5.7311 10.0283 H 0 0 0 0 0 0 -7.5857 6.4393 9.8536 H 0 0 0 0 0 0 -9.3925 4.7443 9.9247 H 0 0 0 0 0 0 -0.9213 2.6077 3.4904 H 0 0 0 0 0 0 -0.1377 0.1652 0.2015 H 0 0 0 0 0 0 0.9707 1.4940 -0.1055 H 0 0 0 0 0 0 -1.2672 -0.1273 -1.8664 H 0 0 0 0 0 0 -2.7598 0.7585 -3.6430 H 0 0 0 0 0 0 -3.3240 3.1818 -3.7055 H 0 0 0 0 0 0 -2.3885 4.7212 -1.9875 H 0 0 0 0 0 0 -0.8944 3.8396 -0.2076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 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 47 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 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 26 1 0 0 0 21 22 1 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 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC04424837 > 4_S_27_6_3_5 > -20.5621 > 0.000100777 > 1 > 4_S_27_6_3_5 $$$$ ZINC04438271 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -3.8673 2.2592 -0.2107 C 0 0 0 0 0 0 -2.7755 3.0928 0.1497 O 0 0 0 0 0 0 -1.5208 2.5249 0.1967 C 0 0 0 0 0 0 -1.2585 1.1522 -0.0498 C 0 0 0 0 0 0 0.0561 0.6527 0.0193 C 0 0 0 0 0 0 1.1141 1.5292 0.3317 C 0 0 0 0 0 0 0.8757 2.8960 0.5794 C 0 0 0 0 0 0 -0.4451 3.3828 0.5114 C 0 0 0 0 0 0 2.4824 0.9907 0.3954 C 0 0 0 0 0 0 2.7603 -0.2046 0.7493 N 0 0 0 0 0 0 4.0777 -0.4532 0.5521 N 0 0 0 0 0 0 4.7900 0.7644 0.1256 C 0 0 2 0 0 0 5.4133 1.0553 0.9722 H 0 0 0 0 0 0 3.6582 1.7842 -0.0468 C 0 0 0 0 0 0 5.6342 0.6401 -1.1271 C 0 0 0 0 0 0 5.3660 -0.1018 -2.2433 C 0 0 0 0 0 0 6.4117 0.0529 -3.1302 N 0 0 0 0 0 0 7.3397 0.9000 -2.6225 N 0 0 0 0 0 0 6.8886 1.2479 -1.4253 C 0 0 0 0 0 0 7.6847 2.1694 -0.6092 C 0 0 0 0 0 0 7.0758 3.2585 0.0506 C 0 0 0 0 0 0 7.8439 4.1340 0.8436 C 0 0 0 0 0 0 9.2300 3.9262 0.9809 C 0 0 0 0 0 0 9.8465 2.8453 0.3217 C 0 0 0 0 0 0 9.0754 1.9723 -0.4710 C 0 0 0 0 0 0 6.5777 -0.5373 -4.4129 C 0 0 0 0 0 0 5.7217 -1.5786 -4.8414 C 0 0 0 0 0 0 5.8841 -2.1610 -6.1134 C 0 0 0 0 0 0 6.9046 -1.7114 -6.9724 C 0 0 0 0 0 0 7.7648 -0.6776 -6.5560 C 0 0 0 0 0 0 7.6022 -0.0947 -5.2833 C 0 0 0 0 0 0 4.5971 -1.7044 0.5882 C 0 0 0 0 0 0 5.8129 -1.9022 0.5420 O 0 0 0 0 0 0 3.6724 -2.9250 0.7440 C 0 0 0 0 0 0 3.4423 -3.6671 -0.5903 C 0 0 0 0 0 0 2.5656 -2.8615 -1.5455 C 0 0 0 0 0 0 1.4295 -2.5315 -1.1437 O 0 0 0 0 0 0 -3.7337 1.8356 -1.2072 H 0 0 0 0 0 0 -4.0066 1.4518 0.5095 H 0 0 0 0 0 0 -4.7828 2.8502 -0.2241 H 0 0 0 0 0 0 -2.0412 0.4531 -0.3001 H 0 0 0 0 0 0 0.2506 -0.3949 -0.1852 H 0 0 0 0 0 0 1.6819 3.5699 0.8242 H 0 0 0 0 0 0 -0.6398 4.4278 0.7001 H 0 0 0 0 0 0 3.5304 2.0849 -1.0874 H 0 0 0 0 0 0 3.8099 2.6712 0.5660 H 0 0 0 0 0 0 4.5138 -0.7285 -2.4572 H 0 0 0 0 0 0 6.0168 3.4293 -0.0639 H 0 0 0 0 0 0 7.3695 4.9657 1.3434 H 0 0 0 0 0 0 9.8205 4.5958 1.5888 H 0 0 0 0 0 0 10.9093 2.6814 0.4222 H 0 0 0 0 0 0 9.5436 1.1396 -0.9770 H 0 0 0 0 0 0 4.9329 -1.9513 -4.2021 H 0 0 0 0 0 0 5.2188 -2.9554 -6.4193 H 0 0 0 0 0 0 7.0263 -2.1612 -7.9466 H 0 0 0 0 0 0 8.5504 -0.3298 -7.2096 H 0 0 0 0 0 0 8.2676 0.6980 -4.9749 H 0 0 0 0 0 0 4.1502 -3.6068 1.4451 H 0 0 0 0 0 0 2.7171 -2.6651 1.1990 H 0 0 0 0 0 0 4.3937 -3.8885 -1.0748 H 0 0 0 0 0 0 2.9483 -4.6200 -0.4091 H 0 0 0 0 0 0 3.0430 -2.5952 -2.6687 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 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 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 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 2 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 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 52 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 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC04438271 > 12_R_11_15_14_13 > -14.0164 > 5.78935e-05 > 1 > 12_R_11_15_14_13 $$$$ ZINC04439361 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -3.7424 2.4595 4.5632 C 0 0 0 0 0 0 -2.9627 2.5886 3.2723 C 0 0 0 0 0 0 -2.1491 1.5262 2.8281 C 0 0 0 0 0 0 -1.4194 1.6476 1.6302 C 0 0 0 0 0 0 -1.5032 2.8299 0.8652 C 0 0 0 0 0 0 -2.3235 3.8885 1.3061 C 0 0 0 0 0 0 -3.0487 3.7703 2.5079 C 0 0 0 0 0 0 -0.7266 2.9640 -0.4325 C 0 0 0 0 0 0 -1.5627 2.9720 -1.6464 N 0 0 2 0 0 0 -2.3745 1.7656 -1.8784 C 0 0 0 0 0 0 -3.7295 1.9106 -1.2741 C 0 0 0 0 0 0 -4.7923 2.7285 -1.5349 C 0 0 0 0 0 0 -5.7873 2.4083 -0.5690 C 0 0 0 0 0 0 -5.2535 1.4264 0.2199 C 0 0 0 0 0 0 -4.0063 1.0982 -0.2193 O 0 0 0 0 0 0 -5.7822 0.7540 1.3792 C 0 0 0 0 0 0 -5.0887 -0.0769 2.0713 N 0 0 0 0 0 0 -5.6696 -0.6189 3.1661 N 0 0 0 0 0 0 -5.0168 -1.3775 4.0599 C 0 0 0 0 0 0 -3.8685 -1.7843 3.8971 O 0 0 0 0 0 0 -5.7879 -1.7860 5.2466 C 0 0 0 0 0 0 -5.8888 -2.9758 5.9274 C 0 0 0 0 0 0 -6.7619 -2.8906 7.0096 N 0 0 0 0 0 0 -7.1328 -1.6424 6.9893 C 0 0 0 0 0 0 -6.5786 -0.8916 5.9660 N 0 0 0 0 0 0 -6.9091 0.4372 5.9128 C 0 0 0 0 0 0 -7.7805 0.8543 6.8835 C 0 0 0 0 0 0 -8.1588 -0.5293 7.8886 S 0 0 0 0 0 0 -5.2049 -4.2720 5.6165 C 0 0 0 0 0 0 -0.9816 3.8234 -3.0290 S 0 0 0 0 0 0 -2.0643 3.8347 -4.0242 O 0 0 0 0 0 0 -0.3829 5.0803 -2.5564 O 0 0 0 0 0 0 0.3306 2.7539 -3.6176 C 0 0 0 0 0 0 1.6278 2.8881 -3.0859 C 0 0 0 0 0 0 2.6569 2.0359 -3.5333 C 0 0 0 0 0 0 2.3868 1.0547 -4.5115 C 0 0 0 0 0 0 1.0866 0.9322 -5.0471 C 0 0 0 0 0 0 0.0561 1.7835 -4.6008 C 0 0 0 0 0 0 3.4950 0.1424 -4.9958 C 0 0 0 0 0 0 -3.2426 3.0119 5.3591 H 0 0 0 0 0 0 -4.7491 2.8587 4.4430 H 0 0 0 0 0 0 -3.8217 1.4159 4.8693 H 0 0 0 0 0 0 -2.0916 0.6067 3.3949 H 0 0 0 0 0 0 -0.8096 0.8203 1.2986 H 0 0 0 0 0 0 -2.4005 4.7898 0.7146 H 0 0 0 0 0 0 -3.6717 4.5892 2.8360 H 0 0 0 0 0 0 0.0188 2.1720 -0.5117 H 0 0 0 0 0 0 -0.1660 3.8974 -0.3714 H 0 0 0 0 0 0 -2.4839 1.5828 -2.9470 H 0 0 0 0 0 0 -1.8672 0.8896 -1.4723 H 0 0 0 0 0 0 -4.8302 3.4755 -2.3154 H 0 0 0 0 0 0 -6.7609 2.8601 -0.4520 H 0 0 0 0 0 0 -6.8079 1.0013 1.6552 H 0 0 0 0 0 0 -6.6442 -0.4064 3.3042 H 0 0 0 0 0 0 -6.4685 1.0706 5.1577 H 0 0 0 0 0 0 -8.2026 1.8289 7.0906 H 0 0 0 0 0 0 -4.1222 -4.1463 5.5888 H 0 0 0 0 0 0 -5.4280 -5.0353 6.3625 H 0 0 0 0 0 0 -5.5153 -4.6577 4.6456 H 0 0 0 0 0 0 1.8250 3.6463 -2.3418 H 0 0 0 0 0 0 3.6527 2.1418 -3.1264 H 0 0 0 0 0 0 0.8755 0.1897 -5.8037 H 0 0 0 0 0 0 -0.9406 1.7008 -5.0093 H 0 0 0 0 0 0 4.0041 0.5894 -5.8501 H 0 0 0 0 0 0 4.2309 -0.0300 -4.2098 H 0 0 0 0 0 0 3.0983 -0.8263 -5.3013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 54 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 29 1 0 0 0 23 24 2 0 0 0 24 28 1 0 0 0 24 25 1 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 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 39 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC04439361 > 4.99429 > 5.69806e-05 > 1 > 9_R_30_10_8 $$$$ ZINC04440926 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.5464 -0.1115 2.8524 C 0 0 0 0 0 0 -6.4263 1.1365 2.1869 O 0 0 0 0 0 0 -5.3273 1.3386 1.3807 C 0 0 0 0 0 0 -5.2145 2.5969 0.7573 C 0 0 0 0 0 0 -4.1227 2.8898 -0.0830 C 0 0 0 0 0 0 -3.1192 1.9270 -0.3138 C 0 0 0 0 0 0 -3.2309 0.6636 0.3019 C 0 0 0 0 0 0 -4.3223 0.3682 1.1428 C 0 0 0 0 0 0 -1.9797 2.2453 -1.1788 C 0 0 0 0 0 0 -0.5884 2.0280 -0.9512 C 0 0 0 0 0 0 -0.0009 2.5208 -2.0839 C 0 0 0 0 0 0 -0.9903 3.0092 -2.9101 N 0 0 0 0 0 0 -2.2086 2.8150 -2.3539 N 0 0 0 0 0 0 -0.8493 3.6326 -4.1781 C 0 0 0 0 0 0 0.4033 4.1462 -4.5883 C 0 0 0 0 0 0 0.5450 4.7600 -5.8481 C 0 0 0 0 0 0 -0.5628 4.8687 -6.7099 C 0 0 0 0 0 0 -1.8150 4.3650 -6.3091 C 0 0 0 0 0 0 -1.9576 3.7510 -5.0489 C 0 0 0 0 0 0 0.0959 1.4208 0.2604 C 0 0 1 0 0 0 -0.4664 1.6490 1.1675 H 0 0 0 0 0 0 0.2628 -0.0971 0.1277 C 0 0 0 0 0 0 1.7327 -0.2469 0.2713 C 0 0 0 0 0 0 2.3570 0.8515 0.4680 N 0 0 0 0 0 0 1.4754 1.8842 0.4834 N 0 0 0 0 0 0 1.8574 3.1824 0.5422 C 0 0 0 0 0 0 1.0401 4.0896 0.7008 O 0 0 0 0 0 0 3.3344 3.5329 0.3636 C 0 0 0 0 0 0 3.6733 3.6326 -1.1378 C 0 0 0 0 0 0 5.1568 3.8581 -1.3968 C 0 0 0 0 0 0 5.9281 3.9535 -0.4177 O 0 0 0 0 0 0 2.3559 -1.5483 0.1664 C 0 0 0 0 0 0 3.7233 -1.6591 0.1424 C 0 0 0 0 0 0 4.1392 -3.0199 0.0290 C 0 0 0 0 0 0 3.0863 -3.9015 -0.0288 C 0 0 0 0 0 0 1.5445 -3.0840 0.0510 S 0 0 0 0 0 0 -6.6283 -0.9352 2.1420 H 0 0 0 0 0 0 -5.7019 -0.2904 3.5194 H 0 0 0 0 0 0 -7.4512 -0.1093 3.4599 H 0 0 0 0 0 0 -5.9728 3.3468 0.9265 H 0 0 0 0 0 0 -4.0463 3.8598 -0.5539 H 0 0 0 0 0 0 -2.4841 -0.0915 0.1163 H 0 0 0 0 0 0 -4.3665 -0.6126 1.5894 H 0 0 0 0 0 0 1.0452 2.5728 -2.3485 H 0 0 0 0 0 0 1.2683 4.0891 -3.9428 H 0 0 0 0 0 0 1.5081 5.1498 -6.1462 H 0 0 0 0 0 0 -0.4509 5.3416 -7.6746 H 0 0 0 0 0 0 -2.6682 4.4497 -6.9656 H 0 0 0 0 0 0 -2.9224 3.3678 -4.7504 H 0 0 0 0 0 0 -0.2624 -0.6319 0.9187 H 0 0 0 0 0 0 -0.0701 -0.4736 -0.8401 H 0 0 0 0 0 0 3.5349 4.4898 0.8457 H 0 0 0 0 0 0 3.9753 2.8069 0.8644 H 0 0 0 0 0 0 3.3942 2.7149 -1.6541 H 0 0 0 0 0 0 3.1183 4.4482 -1.6005 H 0 0 0 0 0 0 4.4248 -0.8358 0.1939 H 0 0 0 0 0 0 5.1839 -3.2944 -0.0086 H 0 0 0 0 0 0 3.1224 -4.9771 -0.1185 H 0 0 0 0 0 0 5.4931 3.9139 -2.5981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 44 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 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 49 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 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 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 31 2 0 0 0 30 59 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC04440926 > 20_R_25_10_22_21 > -11.0673 > 6.41179e-05 > 1 > 20_R_25_10_22_21 $$$$ ZINC04441962 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.1246 2.4586 -0.8610 C 0 0 0 0 0 0 0.8859 1.4696 -0.7400 O 0 0 0 0 0 0 2.1787 1.8775 -0.4812 C 0 0 0 0 0 0 2.5578 3.2355 -0.3304 C 0 0 0 0 0 0 3.8977 3.5836 -0.0671 C 0 0 0 0 0 0 4.8686 2.5725 0.0505 C 0 0 0 0 0 0 4.5036 1.2224 -0.0974 C 0 0 0 0 0 0 3.1584 0.8642 -0.3644 C 0 0 0 0 0 0 2.7306 -0.4384 -0.5202 O 0 0 0 0 0 0 3.6836 -1.4839 -0.4154 C 0 0 0 0 0 0 2.9549 -2.8159 -0.6245 C 0 0 0 0 0 0 3.8659 -3.9426 -0.5434 N 0 0 0 0 0 0 4.4148 -4.6016 -1.6379 C 0 0 0 0 0 0 5.2204 -5.6151 -1.1919 C 0 0 0 0 0 0 5.2037 -5.5880 0.2388 C 0 0 0 0 0 0 4.3337 -4.5266 0.6291 C 0 0 0 0 0 0 4.0920 -4.2340 1.9849 C 0 0 0 0 0 0 4.7195 -4.9987 2.9858 C 0 0 0 0 0 0 5.5842 -6.0496 2.6246 C 0 0 0 0 0 0 5.8223 -6.3398 1.2653 C 0 0 0 0 0 0 6.0169 -6.5554 -2.0009 C 0 0 0 0 0 0 5.7053 -7.2942 -3.1031 C 0 0 0 0 0 0 4.3755 -7.4592 -3.7449 C 0 0 0 0 0 0 4.1462 -8.1140 -4.7994 N 0 0 0 0 0 0 5.2100 -8.7335 -5.4591 C 0 0 0 0 0 0 4.9915 -9.3240 -6.5157 O 0 0 0 0 0 0 6.4683 -8.6968 -4.9120 N 0 0 0 0 0 0 6.7957 -8.0219 -3.7680 C 0 0 0 0 0 0 7.9508 -8.0386 -3.3243 O 0 0 0 0 0 0 7.5820 -9.2814 -5.6962 C 0 0 0 0 0 0 8.3306 -8.2654 -6.5088 C 0 0 0 0 0 0 9.5415 -8.2889 -7.1426 C 0 0 0 0 0 0 9.6997 -7.0167 -7.7590 C 0 0 0 0 0 0 8.5705 -6.3096 -7.4595 C 0 0 0 0 0 0 7.7250 -7.0561 -6.6992 O 0 0 0 0 0 0 3.3226 -6.8826 -3.0802 O 0 0 0 0 0 0 4.2963 5.0375 0.0984 C 0 0 0 0 0 0 4.4291 5.4465 1.5502 C 0 0 0 0 0 0 5.2884 6.3731 2.0012 C 0 0 0 0 0 0 0.0801 3.1387 -1.6888 H 0 0 0 0 0 0 -1.0792 1.9729 -1.0628 H 0 0 0 0 0 0 -0.2350 3.0308 0.0611 H 0 0 0 0 0 0 1.8318 4.0289 -0.4115 H 0 0 0 0 0 0 5.8975 2.8297 0.2578 H 0 0 0 0 0 0 5.2785 0.4786 0.0008 H 0 0 0 0 0 0 4.4609 -1.3649 -1.1720 H 0 0 0 0 0 0 4.1555 -1.4684 0.5684 H 0 0 0 0 0 0 2.1731 -2.9416 0.1254 H 0 0 0 0 0 0 2.4606 -2.8260 -1.5965 H 0 0 0 0 0 0 4.1824 -4.2965 -2.6484 H 0 0 0 0 0 0 3.4291 -3.4261 2.2550 H 0 0 0 0 0 0 4.5391 -4.7800 4.0293 H 0 0 0 0 0 0 6.0667 -6.6369 3.3939 H 0 0 0 0 0 0 6.4855 -7.1486 0.9985 H 0 0 0 0 0 0 7.0487 -6.5638 -1.6763 H 0 0 0 0 0 0 8.2819 -9.7878 -5.0294 H 0 0 0 0 0 0 7.2489 -10.0833 -6.3565 H 0 0 0 0 0 0 10.2299 -9.1213 -7.1590 H 0 0 0 0 0 0 10.5333 -6.6640 -8.3486 H 0 0 0 0 0 0 8.2229 -5.3143 -7.6959 H 0 0 0 0 0 0 2.5600 -7.1492 -3.5710 H 0 0 0 0 0 0 5.2301 5.2276 -0.4327 H 0 0 0 0 0 0 3.5413 5.6712 -0.3685 H 0 0 0 0 0 0 3.7620 4.9578 2.2469 H 0 0 0 0 0 0 5.9623 6.8891 1.3326 H 0 0 0 0 0 0 5.3296 6.6288 3.0502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 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 30 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC04441962 > 7.00842 > 6.00632e-05 > 1 $$$$ ZINC04441966 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.4475 2.1517 -0.6793 C 0 0 0 0 0 0 0.6221 1.2241 -0.5826 O 0 0 0 0 0 0 1.9094 1.7111 -0.4818 C 0 0 0 0 0 0 2.2268 3.0930 -0.4697 C 0 0 0 0 0 0 3.5646 3.5233 -0.3642 C 0 0 0 0 0 0 4.5956 2.5711 -0.2669 C 0 0 0 0 0 0 4.2919 1.1979 -0.2781 C 0 0 0 0 0 0 2.9491 0.7571 -0.3858 C 0 0 0 0 0 0 2.5798 -0.5724 -0.4021 O 0 0 0 0 0 0 3.5933 -1.5606 -0.3081 C 0 0 0 0 0 0 2.9247 -2.9394 -0.3419 C 0 0 0 0 0 0 3.9015 -4.0091 -0.2520 N 0 0 0 0 0 0 4.3822 -4.7384 -1.3335 C 0 0 0 0 0 0 5.2882 -5.6647 -0.8870 C 0 0 0 0 0 0 5.3869 -5.5170 0.5347 C 0 0 0 0 0 0 4.5009 -4.4658 0.9155 C 0 0 0 0 0 0 4.3636 -4.0677 2.2590 C 0 0 0 0 0 0 5.1125 -4.7160 3.2584 C 0 0 0 0 0 0 5.9929 -5.7572 2.9077 C 0 0 0 0 0 0 6.1268 -6.1522 1.5606 C 0 0 0 0 0 0 6.0585 -6.6618 -1.6594 C 0 0 0 0 0 0 5.7808 -7.3754 -2.7857 C 0 0 0 0 0 0 6.8448 -8.2253 -3.3398 C 0 0 0 0 0 0 7.9651 -8.3556 -2.8463 O 0 0 0 0 0 0 6.5727 -8.8806 -4.4696 N 0 0 0 0 0 0 5.4234 -8.8723 -5.1490 C 0 0 0 0 0 0 5.3478 -9.5314 -6.1841 O 0 0 0 0 0 0 4.4027 -8.1276 -4.6486 N 0 0 0 0 0 0 4.4785 -7.4072 -3.4899 C 0 0 0 0 0 0 3.4796 -6.8114 -3.0788 O 0 0 0 0 0 0 3.0792 -8.2670 -5.3000 C 0 0 0 0 0 0 2.2068 -9.3010 -4.6503 C 0 0 0 0 0 0 0.8709 -9.5783 -4.7339 C 0 0 0 0 0 0 0.6351 -10.6909 -3.8796 C 0 0 0 0 0 0 1.8465 -11.0148 -3.3389 C 0 0 0 0 0 0 2.8159 -10.1794 -3.8001 O 0 0 0 0 0 0 3.8975 5.0027 -0.3464 C 0 0 0 0 0 0 4.1450 5.5301 1.0512 C 0 0 0 0 0 0 4.9910 6.5292 1.3457 C 0 0 0 0 0 0 -1.3887 1.6070 -0.7512 H 0 0 0 0 0 0 -0.5030 2.7897 0.2037 H 0 0 0 0 0 0 -0.3574 2.7726 -1.5715 H 0 0 0 0 0 0 1.4544 3.8425 -0.5385 H 0 0 0 0 0 0 5.6238 2.8917 -0.1801 H 0 0 0 0 0 0 5.1116 0.5012 -0.2007 H 0 0 0 0 0 0 4.2906 -1.4680 -1.1423 H 0 0 0 0 0 0 4.1517 -1.4413 0.6218 H 0 0 0 0 0 0 2.2186 -3.0388 0.4833 H 0 0 0 0 0 0 2.3495 -3.0577 -1.2609 H 0 0 0 0 0 0 4.0305 -4.5297 -2.3341 H 0 0 0 0 0 0 3.6848 -3.2702 2.5204 H 0 0 0 0 0 0 5.0112 -4.4170 4.2926 H 0 0 0 0 0 0 6.5671 -6.2567 3.6759 H 0 0 0 0 0 0 6.8030 -6.9536 1.3046 H 0 0 0 0 0 0 7.0565 -6.7700 -1.2571 H 0 0 0 0 0 0 7.3107 -9.4511 -4.8496 H 0 0 0 0 0 0 2.5562 -7.3091 -5.2996 H 0 0 0 0 0 0 3.1689 -8.5004 -6.3621 H 0 0 0 0 0 0 0.1504 -9.0428 -5.3349 H 0 0 0 0 0 0 -0.3023 -11.1913 -3.6849 H 0 0 0 0 0 0 2.1803 -11.7726 -2.6446 H 0 0 0 0 0 0 4.7651 5.1941 -0.9796 H 0 0 0 0 0 0 3.0683 5.5616 -0.7818 H 0 0 0 0 0 0 3.5750 5.0664 1.8444 H 0 0 0 0 0 0 5.5689 7.0226 0.5777 H 0 0 0 0 0 0 5.1174 6.8680 2.3639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 16 1 0 0 0 12 13 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 29 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 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M END > ZINC04441966 > -11.7493 > 9.76906e-05 > 1 $$$$ ZINC04442104 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 4.5294 9.4094 1.1262 C 0 0 0 0 0 0 3.1120 9.4935 1.1299 O 0 0 0 0 0 0 2.3909 8.3236 1.0367 C 0 0 0 0 0 0 0.9879 8.4368 1.0403 C 0 0 0 0 0 0 0.1726 7.2931 0.9488 C 0 0 0 0 0 0 0.7409 6.0090 0.8516 C 0 0 0 0 0 0 2.1522 5.8891 0.8475 C 0 0 0 0 0 0 2.9683 7.0341 0.9390 C 0 0 0 0 0 0 -0.1315 4.9462 0.7664 O 0 0 0 0 0 0 0.4079 3.6366 0.6681 C 0 0 0 0 0 0 -0.7540 2.6412 0.5857 C 0 0 0 0 0 0 -0.2772 1.1851 0.4855 C 0 0 0 0 0 0 -1.3947 0.2634 0.4035 N 0 0 0 0 0 0 -2.0223 -0.3162 1.5004 C 0 0 0 0 0 0 -3.0250 -1.1384 1.0604 C 0 0 0 0 0 0 -3.0571 -1.0609 -0.3680 C 0 0 0 0 0 0 -2.0145 -0.1712 -0.7648 C 0 0 0 0 0 0 -1.7762 0.1235 -2.1210 C 0 0 0 0 0 0 -2.5780 -0.4681 -3.1148 C 0 0 0 0 0 0 -3.6122 -1.3497 -2.7467 C 0 0 0 0 0 0 -3.8479 -1.6413 -1.3875 C 0 0 0 0 0 0 -3.9590 -1.9361 1.8755 C 0 0 0 0 0 0 -3.7569 -2.7613 2.9412 C 0 0 0 0 0 0 -2.4619 -3.2037 3.5197 C 0 0 0 0 0 0 -2.3255 -3.9285 4.5440 N 0 0 0 0 0 0 -3.4644 -4.3534 5.2318 C 0 0 0 0 0 0 -3.3256 -5.0125 6.2610 O 0 0 0 0 0 0 -4.7108 -4.0542 4.7413 N 0 0 0 0 0 0 -4.9428 -3.2884 3.6316 C 0 0 0 0 0 0 -6.0945 -3.0667 3.2372 O 0 0 0 0 0 0 -5.8871 -4.4395 5.5566 C 0 0 0 0 0 0 -6.3942 -3.3262 6.4262 C 0 0 0 0 0 0 -7.5645 -3.1351 7.1064 C 0 0 0 0 0 0 -7.4494 -1.8787 7.7635 C 0 0 0 0 0 0 -6.2139 -1.3955 7.4394 C 0 0 0 0 0 0 -5.5570 -2.2658 6.6262 O 0 0 0 0 0 0 -1.3417 -2.8188 2.8268 O 0 0 0 0 0 0 4.8966 8.8313 1.9752 H 0 0 0 0 0 0 4.9002 8.9686 0.1999 H 0 0 0 0 0 0 4.9491 10.4122 1.2046 H 0 0 0 0 0 0 0.5327 9.4134 1.1141 H 0 0 0 0 0 0 -0.9020 7.4010 0.9530 H 0 0 0 0 0 0 2.6369 4.9283 0.7747 H 0 0 0 0 0 0 4.0380 6.8948 0.9320 H 0 0 0 0 0 0 1.0232 3.4157 1.5418 H 0 0 0 0 0 0 1.0320 3.5508 -0.2230 H 0 0 0 0 0 0 -1.3738 2.8847 -0.2784 H 0 0 0 0 0 0 -1.3913 2.7598 1.4628 H 0 0 0 0 0 0 0.3568 1.0478 -0.3913 H 0 0 0 0 0 0 0.3297 0.9216 1.3527 H 0 0 0 0 0 0 -1.6996 -0.0979 2.5081 H 0 0 0 0 0 0 -0.9863 0.8044 -2.3972 H 0 0 0 0 0 0 -2.4027 -0.2451 -4.1583 H 0 0 0 0 0 0 -4.2292 -1.8031 -3.5104 H 0 0 0 0 0 0 -4.6441 -2.3175 -1.1149 H 0 0 0 0 0 0 -4.9839 -1.7324 1.5961 H 0 0 0 0 0 0 -6.6959 -4.7785 4.9070 H 0 0 0 0 0 0 -5.6922 -5.3123 6.1812 H 0 0 0 0 0 0 -8.4021 -3.8170 7.1266 H 0 0 0 0 0 0 -8.1777 -1.3907 8.3947 H 0 0 0 0 0 0 -5.6704 -0.4958 7.6892 H 0 0 0 0 0 0 -0.6302 -3.2532 3.2723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 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 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 51 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 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 37 62 1 0 0 0 M END > ZINC04442104 > -0.44208 > 0.000104312 > 1 $$$$ ZINC04444015 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.8191 10.2462 -3.1840 C 0 0 0 0 0 0 2.6609 10.6038 -2.2519 C 0 0 0 0 0 0 1.4673 10.0607 -2.7978 O 0 0 0 0 0 0 0.2962 10.2076 -2.0894 C 0 0 0 0 0 0 -0.8722 9.6899 -2.6826 C 0 0 0 0 0 0 -2.1165 9.7870 -2.0321 C 0 0 0 0 0 0 -2.2031 10.4014 -0.7663 C 0 0 0 0 0 0 -1.0390 10.9191 -0.1617 C 0 0 0 0 0 0 0.2023 10.8282 -0.8194 C 0 0 0 0 0 0 -3.4494 10.5106 -0.1096 N 0 0 0 0 0 0 -4.0821 11.6410 0.2651 C 0 0 0 0 0 0 -5.2119 11.3459 0.9226 N 0 0 0 0 0 0 -5.2989 9.9617 0.9707 N 0 0 0 0 0 0 -4.2128 9.5048 0.3475 C 0 0 0 0 0 0 -3.8269 7.7936 0.1821 S 0 0 0 0 0 0 -3.2318 7.5590 1.8806 C 0 0 0 0 0 0 -1.8699 8.2110 2.0953 C 0 0 0 0 0 0 -1.7578 9.1756 2.8483 O 0 0 0 0 0 0 -0.8534 7.6980 1.3881 N 0 0 0 0 0 0 0.4193 8.1583 1.4468 N 0 0 0 0 0 0 1.2694 7.6327 0.6397 C 0 0 0 0 0 0 2.6750 8.0039 0.5702 C 0 0 0 0 0 0 3.5133 7.4141 -0.3134 C 0 0 0 0 0 0 3.2125 6.4229 -1.3609 C 0 0 0 0 0 0 3.9476 5.2204 -1.4011 C 0 0 0 0 0 0 3.6888 4.2581 -2.3968 C 0 0 0 0 0 0 2.6971 4.4970 -3.3672 C 0 0 0 0 0 0 1.9684 5.7012 -3.3430 C 0 0 0 0 0 0 2.2277 6.6606 -2.3455 C 0 0 0 0 0 0 3.1566 9.0703 1.5436 C 0 0 0 0 0 0 -3.6494 13.0178 0.0356 C 0 0 0 0 0 0 -3.7585 13.9752 1.0623 C 0 0 0 0 0 0 -3.3250 15.2912 0.8161 C 0 0 0 0 0 0 -2.8039 15.6011 -0.4514 C 0 0 0 0 0 0 -2.6996 14.6961 -1.4434 N 0 0 0 0 0 0 -3.1190 13.4369 -1.2010 C 0 0 0 0 0 0 3.9259 9.1648 -3.2744 H 0 0 0 0 0 0 3.6568 10.6524 -4.1824 H 0 0 0 0 0 0 4.7608 10.6452 -2.8071 H 0 0 0 0 0 0 2.5757 11.6876 -2.1595 H 0 0 0 0 0 0 2.8575 10.1924 -1.2621 H 0 0 0 0 0 0 -0.8104 9.2179 -3.6523 H 0 0 0 0 0 0 -3.0008 9.3885 -2.5087 H 0 0 0 0 0 0 -1.0901 11.3777 0.8164 H 0 0 0 0 0 0 1.0686 11.2333 -0.3194 H 0 0 0 0 0 0 -3.1578 6.4931 2.0939 H 0 0 0 0 0 0 -3.9551 7.9739 2.5845 H 0 0 0 0 0 0 -1.0315 6.9462 0.7384 H 0 0 0 0 0 0 0.9656 6.8493 -0.0546 H 0 0 0 0 0 0 4.5499 7.7193 -0.2893 H 0 0 0 0 0 0 4.7121 5.0294 -0.6615 H 0 0 0 0 0 0 4.2542 3.3376 -2.4175 H 0 0 0 0 0 0 2.5014 3.7610 -4.1339 H 0 0 0 0 0 0 1.2160 5.8939 -4.0941 H 0 0 0 0 0 0 1.6744 7.5879 -2.3481 H 0 0 0 0 0 0 2.5840 9.9909 1.4222 H 0 0 0 0 0 0 3.0365 8.7300 2.5732 H 0 0 0 0 0 0 4.2091 9.3093 1.3900 H 0 0 0 0 0 0 -4.1639 13.7040 2.0267 H 0 0 0 0 0 0 -3.3927 16.0489 1.5827 H 0 0 0 0 0 0 -2.4623 16.6011 -0.6746 H 0 0 0 0 0 0 -3.0266 12.7459 -2.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 M END > ZINC04444015 > -6.67301 > 0.000109674 > 1 $$$$ ZINC04444018 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3298 1.8221 5.9935 C 0 0 0 0 0 0 -0.5332 1.2140 4.6049 C 0 0 0 0 0 0 0.7054 1.2658 3.9127 O 0 0 0 0 0 0 0.7877 0.6808 2.6694 C 0 0 0 0 0 0 2.0607 0.6520 2.0674 C 0 0 0 0 0 0 2.2482 0.0608 0.8048 C 0 0 0 0 0 0 1.1529 -0.5067 0.1244 C 0 0 0 0 0 0 -0.1279 -0.4765 0.7114 C 0 0 0 0 0 0 -0.3112 0.1132 1.9775 C 0 0 0 0 0 0 1.3345 -1.1015 -1.1408 N 0 0 0 0 0 0 1.2690 -0.4989 -2.3425 C 0 0 0 0 0 0 1.4425 -1.3931 -3.3239 N 0 0 0 0 0 0 1.6322 -2.6257 -2.7111 N 0 0 0 0 0 0 1.5514 -2.3995 -1.3993 C 0 0 0 0 0 0 1.6856 -3.6545 -0.1706 S 0 0 0 0 0 0 3.4706 -3.9293 -0.3499 C 0 0 0 0 0 0 4.2704 -2.8063 0.3000 C 0 0 0 0 0 0 4.9240 -2.0294 -0.3918 O 0 0 0 0 0 0 4.1608 -2.7020 1.6320 N 0 0 0 0 0 0 4.7484 -1.7292 2.3689 N 0 0 0 0 0 0 4.4104 -1.6569 3.6041 C 0 0 0 0 0 0 4.9409 -0.6643 4.5077 C 0 0 0 0 0 0 4.4742 -0.4771 5.7617 C 0 0 0 0 0 0 3.3321 -1.1215 6.4352 C 0 0 0 0 0 0 2.0707 -1.2494 5.8115 C 0 0 0 0 0 0 1.0000 -1.8724 6.4810 C 0 0 0 0 0 0 1.1807 -2.3712 7.7847 C 0 0 0 0 0 0 2.4319 -2.2413 8.4170 C 0 0 0 0 0 0 3.5008 -1.6168 7.7447 C 0 0 0 0 0 0 1.0198 0.9147 -2.5942 C 0 0 0 0 0 0 1.8444 1.9173 -2.0501 C 0 0 0 0 0 0 1.5447 3.2649 -2.3205 C 0 0 0 0 0 0 0.4341 3.5562 -3.1312 C 0 0 0 0 0 0 -0.3569 2.6046 -3.6625 N 0 0 0 0 0 0 -0.0587 1.3128 -3.4067 C 0 0 0 0 0 0 0.4237 1.2688 6.5550 H 0 0 0 0 0 0 0.0019 2.8580 5.9208 H 0 0 0 0 0 0 -1.2557 1.8048 6.5681 H 0 0 0 0 0 0 -1.2951 1.7755 4.0621 H 0 0 0 0 0 0 -0.8734 0.1823 4.7060 H 0 0 0 0 0 0 2.9063 1.0806 2.5866 H 0 0 0 0 0 0 3.2379 0.0389 0.3687 H 0 0 0 0 0 0 -0.9735 -0.9069 0.1939 H 0 0 0 0 0 0 -1.3060 0.1191 2.3957 H 0 0 0 0 0 0 3.7389 -4.8775 0.1150 H 0 0 0 0 0 0 3.7321 -4.0092 -1.4062 H 0 0 0 0 0 0 3.5503 -3.3351 2.1277 H 0 0 0 0 0 0 3.6998 -2.3563 4.0459 H 0 0 0 0 0 0 5.7669 -0.0620 4.1575 H 0 0 0 0 0 0 4.9757 0.2726 6.3578 H 0 0 0 0 0 0 1.9129 -0.8509 4.8205 H 0 0 0 0 0 0 0.0385 -1.9602 5.9965 H 0 0 0 0 0 0 0.3601 -2.8477 8.3016 H 0 0 0 0 0 0 2.5727 -2.6196 9.4193 H 0 0 0 0 0 0 4.4575 -1.5231 8.2383 H 0 0 0 0 0 0 2.6971 1.6613 -1.4393 H 0 0 0 0 0 0 2.1550 4.0606 -1.9196 H 0 0 0 0 0 0 0.1746 4.5796 -3.3587 H 0 0 0 0 0 0 -0.7142 0.5772 -3.8499 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 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 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 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 M END > ZINC04444018 > -10.1132 > 5.93983e-05 > 1 $$$$ ZINC04444020 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.5916 1.4854 6.0032 C 0 0 0 0 0 0 0.3243 1.0088 4.5746 C 0 0 0 0 0 0 1.5593 0.9946 3.8745 O 0 0 0 0 0 0 1.5791 0.5081 2.5870 C 0 0 0 0 0 0 2.8399 0.4149 1.9661 C 0 0 0 0 0 0 2.9639 -0.0854 0.6571 C 0 0 0 0 0 0 1.8170 -0.4960 -0.0503 C 0 0 0 0 0 0 0.5485 -0.3997 0.5559 C 0 0 0 0 0 0 0.4284 0.0991 1.8679 C 0 0 0 0 0 0 1.9346 -0.9995 -1.3619 N 0 0 0 0 0 0 1.9070 -0.2984 -2.5105 C 0 0 0 0 0 0 1.9926 -1.1218 -3.5628 N 0 0 0 0 0 0 2.0844 -2.4114 -3.0537 N 0 0 0 0 0 0 2.0384 -2.2859 -1.7267 C 0 0 0 0 0 0 2.0805 -3.6429 -0.6043 S 0 0 0 0 0 0 3.8326 -4.0527 -0.8412 C 0 0 0 0 0 0 4.7345 -3.0536 -0.1263 C 0 0 0 0 0 0 5.4326 -2.2758 -0.7722 O 0 0 0 0 0 0 4.6627 -3.0506 1.2123 N 0 0 0 0 0 0 5.3410 -2.1895 2.0079 N 0 0 0 0 0 0 5.0360 -2.1923 3.2537 C 0 0 0 0 0 0 5.6625 -1.3231 4.2198 C 0 0 0 0 0 0 5.2312 -1.1959 5.4946 C 0 0 0 0 0 0 4.0428 -1.7833 6.1481 C 0 0 0 0 0 0 2.7765 -1.7446 5.5226 C 0 0 0 0 0 0 1.6477 -2.3043 6.1463 C 0 0 0 0 0 0 1.7762 -2.9056 7.4097 C 0 0 0 0 0 0 3.0303 -2.9413 8.0478 C 0 0 0 0 0 0 4.1747 -2.3790 7.4263 C 0 0 0 0 0 0 5.4305 -2.3826 7.9992 O 0 0 0 0 0 0 5.5876 -2.9631 9.2853 C 0 0 0 0 0 0 1.7761 1.1469 -2.6442 C 0 0 0 0 0 0 2.6852 2.0297 -2.0314 C 0 0 0 0 0 0 2.4983 3.4151 -2.1884 C 0 0 0 0 0 0 1.4115 3.8630 -2.9589 C 0 0 0 0 0 0 0.5402 3.0270 -3.5552 N 0 0 0 0 0 0 0.7303 1.6983 -3.4083 C 0 0 0 0 0 0 1.2913 0.8212 6.5115 H 0 0 0 0 0 0 1.0210 2.4873 6.0059 H 0 0 0 0 0 0 -0.3290 1.5125 6.5860 H 0 0 0 0 0 0 -0.3818 1.6813 4.0852 H 0 0 0 0 0 0 -0.1138 0.0099 4.6002 H 0 0 0 0 0 0 3.7246 0.7228 2.5054 H 0 0 0 0 0 0 3.9443 -0.1588 0.2059 H 0 0 0 0 0 0 -0.3361 -0.7094 0.0180 H 0 0 0 0 0 0 -0.5587 0.1596 2.2998 H 0 0 0 0 0 0 4.0256 -5.0530 -0.4546 H 0 0 0 0 0 0 4.0707 -4.0731 -1.9059 H 0 0 0 0 0 0 4.0158 -3.6736 1.6731 H 0 0 0 0 0 0 4.2814 -2.8681 3.6579 H 0 0 0 0 0 0 6.5348 -0.7704 3.9024 H 0 0 0 0 0 0 5.8088 -0.5477 6.1388 H 0 0 0 0 0 0 2.6618 -1.2625 4.5635 H 0 0 0 0 0 0 0.6844 -2.2639 5.6588 H 0 0 0 0 0 0 0.9115 -3.3351 7.8948 H 0 0 0 0 0 0 3.0868 -3.4075 9.0190 H 0 0 0 0 0 0 4.9806 -2.4494 10.0319 H 0 0 0 0 0 0 5.3339 -4.0239 9.2778 H 0 0 0 0 0 0 6.6297 -2.8766 9.5929 H 0 0 0 0 0 0 3.5169 1.6547 -1.4540 H 0 0 0 0 0 0 3.1757 4.1218 -1.7322 H 0 0 0 0 0 0 1.2376 4.9196 -3.0998 H 0 0 0 0 0 0 0.0126 1.0586 -3.9011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 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 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 46 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 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 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 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 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 30 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 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 37 63 1 0 0 0 M END > ZINC04444020 > -5.36885 > 9.14755e-05 > 1 $$$$ ZINC04464244 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.4111 -2.2141 -4.4809 C 0 0 0 0 0 0 -5.2572 -0.8064 -4.3827 O 0 0 0 0 0 0 -4.2201 -0.3119 -3.6187 C 0 0 0 0 0 0 -3.3894 -1.1242 -2.8073 C 0 0 0 0 0 0 -2.3311 -0.5644 -2.0613 C 0 0 0 0 0 0 -2.1242 0.8264 -2.1022 C 0 0 0 0 0 0 -2.9464 1.6450 -2.8974 C 0 0 0 0 0 0 -3.9985 1.0836 -3.6626 C 0 0 0 0 0 0 -4.8420 1.8254 -4.4632 O 0 0 0 0 0 0 -4.5954 3.2163 -4.6111 C 0 0 0 0 0 0 -5.6272 3.8013 -5.5813 C 0 0 0 0 0 0 -6.8579 3.9880 -4.8936 O 0 0 0 0 0 0 -7.9396 4.4598 -5.6024 C 0 0 0 0 0 0 -7.9020 4.8287 -6.9694 C 0 0 0 0 0 0 -9.0633 5.3039 -7.6113 C 0 0 0 0 0 0 -10.2837 5.4221 -6.9073 C 0 0 0 0 0 0 -10.3157 5.0536 -5.5433 C 0 0 0 0 0 0 -9.1552 4.5787 -4.9016 C 0 0 0 0 0 0 -11.4995 5.9211 -7.5831 N 0 3 0 0 0 0 -12.5335 6.0056 -6.9281 O 0 0 0 0 0 0 -11.4179 6.2296 -8.7680 O 0 5 0 0 0 0 -1.4779 -1.3954 -1.1939 C 0 0 0 0 0 0 -0.7381 -2.5027 -1.4900 C 0 0 0 0 0 0 -0.0760 -3.2116 -0.3900 C 0 0 0 0 0 0 -0.2157 -2.8984 0.8563 N 0 0 0 0 0 0 0.6984 -4.3062 -0.8124 N 0 0 0 0 0 0 1.5481 -5.0733 0.0090 C 0 0 0 0 0 0 1.9877 -6.2031 -0.5531 C 0 0 0 0 0 0 1.4899 -6.4111 -2.2054 S 0 0 0 0 0 0 0.6407 -4.8080 -2.1140 C 0 0 0 0 0 0 0.0591 -4.2091 -3.1031 N 0 0 0 0 0 0 -0.5543 -2.9722 -2.8931 C 0 0 0 0 0 0 -0.9151 -2.3225 -3.8723 O 0 0 0 0 0 0 1.9525 -4.7540 1.3934 C 0 0 0 0 0 0 2.7521 -3.6205 1.6541 C 0 0 0 0 0 0 3.1651 -3.3375 2.9709 C 0 0 0 0 0 0 2.7852 -4.1888 4.0271 C 0 0 0 0 0 0 1.9918 -5.3237 3.7678 C 0 0 0 0 0 0 1.5775 -5.6088 2.4518 C 0 0 0 0 0 0 -5.6749 -2.6533 -3.5182 H 0 0 0 0 0 0 -6.2189 -2.4387 -5.1771 H 0 0 0 0 0 0 -4.5060 -2.6899 -4.8616 H 0 0 0 0 0 0 -3.5439 -2.1899 -2.7463 H 0 0 0 0 0 0 -1.3272 1.2735 -1.5259 H 0 0 0 0 0 0 -2.7487 2.7050 -2.9008 H 0 0 0 0 0 0 -4.6461 3.7360 -3.6532 H 0 0 0 0 0 0 -3.5960 3.3599 -5.0245 H 0 0 0 0 0 0 -5.2709 4.7677 -5.9407 H 0 0 0 0 0 0 -5.7451 3.1413 -6.4423 H 0 0 0 0 0 0 -6.9952 4.7566 -7.5501 H 0 0 0 0 0 0 -9.0149 5.5792 -8.6550 H 0 0 0 0 0 0 -11.2357 5.1333 -4.9823 H 0 0 0 0 0 0 -9.1956 4.2985 -3.8588 H 0 0 0 0 0 0 -1.5570 -1.0775 -0.1669 H 0 0 0 0 0 0 -0.8222 -2.1017 0.9707 H 0 0 0 0 0 0 2.6371 -6.9277 -0.0845 H 0 0 0 0 0 0 3.0401 -2.9642 0.8463 H 0 0 0 0 0 0 3.7701 -2.4651 3.1706 H 0 0 0 0 0 0 3.0996 -3.9690 5.0373 H 0 0 0 0 0 0 1.6980 -5.9739 4.5790 H 0 0 0 0 0 0 0.9657 -6.4775 2.2577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 32 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04464244 > 75.6723 > 5.06917e-05 > 1 $$$$ ZINC04464387 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.9439 -2.6816 1.6336 C 0 0 0 0 0 0 1.5660 -2.8267 0.1488 C 0 0 0 0 0 0 0.2288 -2.1835 -0.2156 C 0 0 0 0 0 0 -0.0012 -0.8554 -0.1232 C 0 0 0 0 0 0 0.9141 0.2240 0.2951 C 0 0 0 0 0 0 0.5811 1.2107 1.1418 N 0 3 0 0 0 0 1.5626 2.1026 1.3418 C 0 0 0 0 0 0 1.6947 3.3994 2.0929 C 0 0 0 0 0 0 0.5992 4.0677 2.7215 C 0 0 0 0 0 0 0.7077 5.2709 3.4402 C 0 0 0 0 0 0 1.9501 5.8951 3.5812 C 0 0 0 0 0 0 3.0637 5.3131 2.9663 C 0 0 0 0 0 0 2.9304 4.1153 2.2311 C 0 0 0 0 0 0 4.0830 3.6374 1.5960 C 0 0 0 0 0 0 4.0115 2.4900 0.8070 C 0 0 0 0 0 0 2.8059 1.7785 0.6907 C 0 0 0 0 0 0 2.5520 0.3230 -0.2788 S 0 0 0 0 0 0 -0.7215 1.2986 1.8188 C 0 0 0 0 0 0 -1.7108 2.1253 0.9938 C 0 0 0 0 0 0 -2.9761 2.5052 1.7652 C 0 0 0 0 0 0 -3.5515 4.1081 1.1795 S 0 0 0 0 0 0 -2.4657 4.9782 1.6492 O 0 0 0 0 0 0 -3.5910 3.8912 -0.2718 O 0 0 0 0 0 0 -0.8629 -2.9828 -0.7579 C 0 0 0 0 0 0 -1.3210 -4.1688 -0.2984 C 0 0 0 0 0 0 -2.3454 -4.9450 -0.8660 N 0 0 0 0 0 0 -2.5940 -6.1246 -0.2453 C 0 0 0 0 0 0 -3.5198 -7.1211 -0.6231 C 0 0 0 0 0 0 -3.6485 -8.2959 0.1531 C 0 0 0 0 0 0 -2.8387 -8.4615 1.3114 C 0 0 0 0 0 0 -1.9113 -7.4667 1.6865 C 0 0 0 0 0 0 -1.8142 -6.3161 0.8894 C 0 0 0 0 0 0 -0.7398 -4.9874 1.1708 S 0 0 0 0 0 0 -4.5721 -9.2216 -0.2803 O 0 0 0 0 0 0 -4.7516 -10.4038 0.4863 C 0 0 0 0 0 0 -3.1431 -4.5051 -2.0111 C 0 0 0 0 0 0 -2.5718 -5.0266 -3.3344 C 0 0 0 0 0 0 2.8557 -3.2391 1.8508 H 0 0 0 0 0 0 2.1163 -1.6496 1.9310 H 0 0 0 0 0 0 1.1625 -3.0811 2.2806 H 0 0 0 0 0 0 1.5250 -3.8877 -0.1008 H 0 0 0 0 0 0 2.3549 -2.4385 -0.4928 H 0 0 0 0 0 0 -0.9835 -0.5070 -0.4155 H 0 0 0 0 0 0 -0.4133 3.7156 2.6417 H 0 0 0 0 0 0 -0.1823 5.7215 3.8603 H 0 0 0 0 0 0 2.0379 6.8239 4.1269 H 0 0 0 0 0 0 4.0202 5.8099 3.0454 H 0 0 0 0 0 0 5.0200 4.1711 1.6812 H 0 0 0 0 0 0 4.8954 2.1490 0.2864 H 0 0 0 0 0 0 -1.1166 0.2925 1.9639 H 0 0 0 0 0 0 -0.5740 1.6711 2.8306 H 0 0 0 0 0 0 -1.2140 3.0371 0.6573 H 0 0 0 0 0 0 -1.9963 1.6158 0.0733 H 0 0 0 0 0 0 -3.8046 1.8220 1.5966 H 0 0 0 0 0 0 -2.8420 2.6485 2.8336 H 0 0 0 0 0 0 -1.3067 -2.5981 -1.6634 H 0 0 0 0 0 0 -4.1342 -7.0078 -1.5025 H 0 0 0 0 0 0 -2.9091 -9.3443 1.9282 H 0 0 0 0 0 0 -1.2912 -7.5838 2.5624 H 0 0 0 0 0 0 -3.8358 -10.9948 0.5284 H 0 0 0 0 0 0 -5.0829 -10.1756 1.5003 H 0 0 0 0 0 0 -5.5200 -11.0209 0.0206 H 0 0 0 0 0 0 -4.1740 -4.8408 -1.8956 H 0 0 0 0 0 0 -3.2159 -3.4184 -2.0344 H 0 0 0 0 0 0 -1.5547 -4.6671 -3.4911 H 0 0 0 0 0 0 -2.5472 -6.1163 -3.3549 H 0 0 0 0 0 0 -3.1774 -4.6920 -4.1767 H 0 0 0 0 0 0 -4.8398 4.2487 1.8618 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 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 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 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 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 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 20 55 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 68 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 33 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 M CHG 2 6 1 68 -1 M END > ZINC04464387 > -34.9536 > 5.96359e-05 > 1 $$$$ ZINC04464395 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 3.5687 12.9564 -5.2374 C 0 0 0 0 0 0 3.5930 13.7696 -4.0877 C 0 0 0 0 0 0 3.7376 13.1855 -2.8137 C 0 0 0 0 0 0 3.8574 11.7852 -2.6835 C 0 0 0 0 0 0 3.8316 10.9746 -3.8396 C 0 0 0 0 0 0 3.6883 11.5587 -5.1136 C 0 0 0 0 0 0 3.9956 11.1641 -1.3276 C 0 0 0 0 0 0 3.1599 11.4503 -0.4674 O 0 0 0 0 0 0 5.1337 10.3798 -1.1990 N 0 0 0 0 0 0 5.3560 9.7279 -0.1044 C 0 0 0 0 0 0 6.5094 8.9814 0.0448 N 0 0 0 0 0 0 7.2149 8.9780 -0.6808 H 0 0 0 0 0 0 6.7343 8.3372 1.1811 N 0 0 0 0 0 0 5.7714 8.4985 2.0133 C 0 0 0 0 0 0 4.4325 9.5135 1.4467 S 0 0 0 0 0 0 5.6971 7.8978 3.3947 C 0 0 0 0 0 0 5.8328 6.3711 3.3794 C 0 0 0 0 0 0 6.6566 5.8318 4.1163 O 0 0 0 0 0 0 5.0159 5.6827 2.5646 N 0 0 0 0 0 0 5.0971 4.3488 2.3522 N 0 0 0 0 0 0 4.3972 3.8123 1.4129 C 0 0 0 0 0 0 3.5691 4.5294 0.4247 C 0 0 0 0 0 0 3.8419 5.7237 -0.1944 C 0 0 0 0 0 0 2.7955 6.0305 -1.0583 N 0 0 0 0 0 0 1.8631 4.9968 -1.0394 C 0 0 0 0 0 0 2.3360 4.0292 -0.1036 C 0 0 0 0 0 0 1.5448 2.8716 0.0961 C 0 0 0 0 0 0 0.3371 2.6838 -0.6062 C 0 0 0 0 0 0 -0.1075 3.6519 -1.5258 C 0 0 0 0 0 0 0.6577 4.8122 -1.7430 C 0 0 0 0 0 0 2.7003 7.2283 -1.8747 C 0 0 0 0 0 0 1.6370 8.1959 -1.3379 C 0 0 0 0 0 0 1.4471 9.2301 -2.2898 O 0 0 0 0 0 0 0.5220 10.2125 -2.0080 C 0 0 0 0 0 0 -0.2580 10.2610 -0.8248 C 0 0 0 0 0 0 -1.1717 11.3129 -0.6157 C 0 0 0 0 0 0 -1.3169 12.3269 -1.5807 C 0 0 0 0 0 0 -0.5467 12.2868 -2.7574 C 0 0 0 0 0 0 0.3634 11.2335 -2.9665 C 0 0 0 0 0 0 3.4576 13.4048 -6.2140 H 0 0 0 0 0 0 3.4996 14.8417 -4.1818 H 0 0 0 0 0 0 3.7503 13.8125 -1.9337 H 0 0 0 0 0 0 3.9135 9.9012 -3.7462 H 0 0 0 0 0 0 3.6672 10.9336 -5.9944 H 0 0 0 0 0 0 4.7564 8.1586 3.8790 H 0 0 0 0 0 0 6.4915 8.3153 4.0140 H 0 0 0 0 0 0 4.3260 6.1580 2.0037 H 0 0 0 0 0 0 4.4060 2.7239 1.3423 H 0 0 0 0 0 0 4.7010 6.3756 -0.1017 H 0 0 0 0 0 0 1.8699 2.1198 0.7998 H 0 0 0 0 0 0 -0.2519 1.7920 -0.4390 H 0 0 0 0 0 0 -1.0339 3.5032 -2.0639 H 0 0 0 0 0 0 0.3213 5.5555 -2.4502 H 0 0 0 0 0 0 3.6728 7.7195 -1.9228 H 0 0 0 0 0 0 2.4505 6.9271 -2.8929 H 0 0 0 0 0 0 0.6943 7.6704 -1.1796 H 0 0 0 0 0 0 1.9614 8.6084 -0.3814 H 0 0 0 0 0 0 -0.1725 9.5068 -0.0585 H 0 0 0 0 0 0 -1.7602 11.3431 0.2896 H 0 0 0 0 0 0 -2.0151 13.1353 -1.4178 H 0 0 0 0 0 0 -0.6479 13.0646 -3.5001 H 0 0 0 0 0 0 0.9579 11.2149 -3.8681 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 61 1 0 0 0 39 62 1 0 0 0 M END > ZINC04464395 > 26.8179 > 9.63744e-05 > 1 $$$$ ZINC04464505 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -4.2439 2.4111 2.1356 C 0 0 0 0 0 0 -5.4347 2.2411 1.2055 C 0 0 0 0 0 0 -6.7125 2.0530 1.7766 C 0 0 0 0 0 0 -7.8476 1.8993 0.9595 C 0 0 0 0 0 0 -7.7146 1.9308 -0.4397 C 0 0 0 0 0 0 -6.4453 2.1156 -1.0186 C 0 0 0 0 0 0 -5.2983 2.2729 -0.2101 C 0 0 0 0 0 0 -3.9741 2.4807 -0.8873 C 0 0 0 0 0 0 -3.8350 3.4901 -1.5804 O 0 0 0 0 0 0 -3.0851 1.4282 -0.7124 N 0 0 0 0 0 0 -1.9375 1.4384 -1.3102 C 0 0 0 0 0 0 -1.0624 0.3771 -1.1730 N 0 0 0 0 0 0 -1.3190 -0.4307 -0.6206 H 0 0 0 0 0 0 0.0841 0.3772 -1.8399 N 0 0 0 0 0 0 0.2266 1.4489 -2.5294 C 0 0 0 0 0 0 -1.0990 2.6196 -2.4097 S 0 0 0 0 0 0 1.4005 1.7683 -3.4168 C 0 0 0 0 0 0 2.6861 1.9983 -2.6188 C 0 0 0 0 0 0 3.6687 1.2933 -2.8428 O 0 0 0 0 0 0 2.6887 2.9940 -1.7165 N 0 0 0 0 0 0 3.7478 3.2970 -0.9297 N 0 0 0 0 0 0 3.6204 4.1649 0.0136 C 0 0 0 0 0 0 2.3654 4.8002 0.4548 C 0 0 0 0 0 0 1.1191 4.2322 0.5334 C 0 0 0 0 0 0 0.2281 5.1714 1.0430 N 0 0 0 0 0 0 0.9149 6.3459 1.3396 C 0 0 0 0 0 0 2.2768 6.1330 0.9705 C 0 0 0 0 0 0 3.1851 7.1999 1.1770 C 0 0 0 0 0 0 2.7583 8.4243 1.7297 C 0 0 0 0 0 0 1.4110 8.6082 2.0922 C 0 0 0 0 0 0 0.4868 7.5656 1.8980 C 0 0 0 0 0 0 -1.1869 4.9411 1.2771 C 0 0 0 0 0 0 -2.0772 5.7575 0.3298 C 0 0 0 0 0 0 -3.4217 5.5914 0.7507 O 0 0 0 0 0 0 -4.4205 6.1585 -0.0095 C 0 0 0 0 0 0 -4.1944 7.0516 -1.0866 C 0 0 0 0 0 0 -5.2795 7.5727 -1.8188 C 0 0 0 0 0 0 -6.5979 7.2083 -1.4867 C 0 0 0 0 0 0 -6.8303 6.3230 -0.4179 C 0 0 0 0 0 0 -5.7457 5.8073 0.3163 C 0 0 0 0 0 0 -3.7024 3.3262 1.9034 H 0 0 0 0 0 0 -4.5569 2.4706 3.1780 H 0 0 0 0 0 0 -3.5606 1.5674 2.0398 H 0 0 0 0 0 0 -6.8310 2.0265 2.8501 H 0 0 0 0 0 0 -8.8204 1.7568 1.4070 H 0 0 0 0 0 0 -8.5843 1.8141 -1.0696 H 0 0 0 0 0 0 -6.3513 2.1434 -2.0948 H 0 0 0 0 0 0 1.1984 2.6520 -4.0215 H 0 0 0 0 0 0 1.5619 0.9466 -4.1152 H 0 0 0 0 0 0 1.8743 3.5716 -1.5756 H 0 0 0 0 0 0 4.5272 4.4656 0.5397 H 0 0 0 0 0 0 0.7971 3.2275 0.2929 H 0 0 0 0 0 0 4.2231 7.0751 0.9066 H 0 0 0 0 0 0 3.4687 9.2261 1.8797 H 0 0 0 0 0 0 1.0886 9.5475 2.5209 H 0 0 0 0 0 0 -0.5455 7.7020 2.1829 H 0 0 0 0 0 0 -1.4038 3.8776 1.1709 H 0 0 0 0 0 0 -1.4060 5.2047 2.3128 H 0 0 0 0 0 0 -1.8106 6.8138 0.3678 H 0 0 0 0 0 0 -1.9461 5.4102 -0.6963 H 0 0 0 0 0 0 -3.1984 7.3511 -1.3727 H 0 0 0 0 0 0 -5.0992 8.2513 -2.6396 H 0 0 0 0 0 0 -7.4293 7.6043 -2.0518 H 0 0 0 0 0 0 -7.8385 6.0321 -0.1614 H 0 0 0 0 0 0 -5.9309 5.1184 1.1276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 12 14 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 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 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 33 1 0 0 0 32 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 34 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 39 2 0 0 0 38 63 1 0 0 0 39 40 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 M END > ZINC04464505 > 29.8752 > 8.60103e-05 > 1 $$$$ ZINC04464826 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -1.0114 3.1925 2.0576 C 0 0 0 0 0 0 -0.6304 2.2466 0.9105 C 0 0 2 0 0 0 -0.5550 1.2369 1.3210 H 0 0 0 0 0 0 0.7259 2.6339 0.2795 C 0 0 0 0 0 0 1.3019 1.5736 -0.6822 C 0 0 0 0 0 0 2.2429 2.1696 -1.7121 C 0 0 0 0 0 0 1.8260 2.2928 -3.0549 C 0 0 0 0 0 0 2.6947 2.8392 -4.0189 C 0 0 0 0 0 0 3.9821 3.2692 -3.6426 C 0 0 0 0 0 0 4.3996 3.1515 -2.3021 C 0 0 0 0 0 0 3.5319 2.6018 -1.3378 C 0 0 0 0 0 0 -1.6654 2.3010 -0.1162 N 0 0 0 0 0 0 -2.1732 1.2546 -0.7805 C 0 0 0 0 0 0 -2.0386 0.0939 -0.3965 O 0 0 0 0 0 0 -2.7709 1.6043 -2.0836 C 0 0 0 0 0 0 -2.3311 1.0920 -3.3394 C 0 0 0 0 0 0 -2.9783 1.7543 -4.4101 C 0 0 0 0 0 0 -2.7416 1.5396 -5.7359 N 0 0 0 0 0 0 -1.7942 0.5989 -5.9682 C 0 0 0 0 0 0 -1.4570 0.2832 -7.3009 C 0 0 0 0 0 0 -0.4726 -0.6769 -7.5982 C 0 0 0 0 0 0 0.1934 -1.3386 -6.5531 C 0 0 0 0 0 0 -0.1309 -1.0374 -5.2179 C 0 0 0 0 0 0 -1.1162 -0.0796 -4.9013 C 0 0 0 0 0 0 -1.3859 0.1754 -3.5950 N 0 0 0 0 0 0 -3.8146 2.6933 -3.8120 N 0 0 0 0 0 0 -3.7031 2.5564 -2.4240 C 0 0 0 0 0 0 -4.4157 3.3735 -1.5430 N 0 0 0 0 0 0 -4.6061 3.6939 -4.3667 N 0 0 0 0 0 0 -4.0292 4.7030 -4.8879 C 0 0 0 0 0 0 -2.5874 5.0465 -4.8053 C 0 0 0 0 0 0 -1.8248 5.2238 -5.9774 C 0 0 0 0 0 0 -0.4478 5.5077 -5.8893 C 0 0 0 0 0 0 0.1752 5.6244 -4.6309 C 0 0 0 0 0 0 -0.5806 5.4674 -3.4436 C 0 0 0 0 0 0 -1.9553 5.1869 -3.5497 C 0 0 0 0 0 0 -0.0656 5.5655 -2.1696 O 0 0 0 0 0 0 1.3046 5.9111 -2.0272 C 0 0 0 0 0 0 -1.0886 4.2261 1.7181 H 0 0 0 0 0 0 -1.9697 2.9109 2.4958 H 0 0 0 0 0 0 -0.2679 3.1599 2.8546 H 0 0 0 0 0 0 0.5931 3.5723 -0.2612 H 0 0 0 0 0 0 1.4654 2.8431 1.0532 H 0 0 0 0 0 0 1.8222 0.7998 -0.1169 H 0 0 0 0 0 0 0.5117 1.0526 -1.2201 H 0 0 0 0 0 0 0.8384 1.9673 -3.3517 H 0 0 0 0 0 0 2.3696 2.9270 -5.0454 H 0 0 0 0 0 0 4.6500 3.6862 -4.3822 H 0 0 0 0 0 0 5.3880 3.4783 -2.0137 H 0 0 0 0 0 0 3.8584 2.5094 -0.3120 H 0 0 0 0 0 0 -1.8591 3.2021 -0.5290 H 0 0 0 0 0 0 -1.9657 0.7901 -8.1074 H 0 0 0 0 0 0 -0.2307 -0.9036 -8.6265 H 0 0 0 0 0 0 0.9513 -2.0773 -6.7712 H 0 0 0 0 0 0 0.3830 -1.5480 -4.4165 H 0 0 0 0 0 0 -4.5355 3.1629 -0.5617 H 0 0 0 0 0 0 -5.1603 3.9340 -1.9386 H 0 0 0 0 0 0 -4.6366 5.4116 -5.4566 H 0 0 0 0 0 0 -2.2882 5.1150 -6.9479 H 0 0 0 0 0 0 0.1358 5.6262 -6.7906 H 0 0 0 0 0 0 1.2344 5.8308 -4.6015 H 0 0 0 0 0 0 -2.5319 5.0689 -2.6439 H 0 0 0 0 0 0 1.9563 5.1655 -2.4806 H 0 0 0 0 0 0 1.5167 6.8873 -2.4648 H 0 0 0 0 0 0 1.5553 5.9615 -0.9678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 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 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 2 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 26 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 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 25 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC04464826 > 2_R_12_4_1_3 > 71.0739 > 0.000107617 > 1 > 2_R_12_4_1_3 $$$$ ZINC04464991 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 20.1211 -8.0418 3.6134 C 0 0 0 0 0 0 18.8484 -7.5006 3.9199 O 0 0 0 0 0 0 18.4495 -7.4439 5.2035 C 0 0 0 0 0 0 19.1377 -7.8400 6.1460 O 0 0 0 0 0 0 17.0895 -6.8521 5.3682 C 0 0 0 0 0 0 16.5402 -6.7322 6.6652 C 0 0 0 0 0 0 15.2583 -6.1791 6.8547 C 0 0 0 0 0 0 14.5025 -5.7419 5.7483 C 0 0 0 0 0 0 15.0471 -5.8498 4.4516 C 0 0 0 0 0 0 16.3287 -6.4033 4.2616 C 0 0 0 0 0 0 13.1295 -5.1304 5.9625 C 0 0 0 0 0 0 12.3014 -5.2641 4.8141 O 0 0 0 0 0 0 11.0306 -4.7249 4.8364 C 0 0 0 0 0 0 10.4824 -4.0702 5.9695 C 0 0 0 0 0 0 9.1791 -3.5396 5.9329 C 0 0 0 0 0 0 8.4005 -3.6617 4.7694 C 0 0 0 0 0 0 8.9320 -4.3091 3.6399 C 0 0 0 0 0 0 10.2475 -4.8290 3.6589 C 0 0 0 0 0 0 10.7945 -5.5106 2.4656 C 0 0 0 0 0 0 10.7763 -5.0581 1.2573 N 0 0 0 0 0 0 10.3516 -3.7899 1.0218 N 0 0 0 0 0 0 10.2218 -3.2372 -0.1927 C 0 0 0 0 0 0 10.5140 -3.8058 -1.2441 O 0 0 0 0 0 0 9.7543 -1.8089 -0.1901 C 0 0 0 0 0 0 10.2154 -0.9198 -1.1852 C 0 0 0 0 0 0 9.7816 0.4204 -1.2048 C 0 0 0 0 0 0 8.8758 0.8880 -0.2307 C 0 0 0 0 0 0 8.3915 -0.0024 0.7501 C 0 0 0 0 0 0 8.8252 -1.3428 0.7706 C 0 0 0 0 0 0 8.3966 2.3282 -0.2705 C 0 0 0 0 0 0 8.0063 2.7997 1.0137 O 0 0 0 0 0 0 7.5414 4.0920 1.1231 C 0 0 0 0 0 0 7.1775 4.5295 2.4126 C 0 0 0 0 0 0 6.6910 5.8344 2.6221 C 0 0 0 0 0 0 6.5631 6.7198 1.5360 C 0 0 0 0 0 0 6.9227 6.2964 0.2428 C 0 0 0 0 0 0 7.4094 4.9906 0.0343 C 0 0 0 0 0 0 20.9136 -7.4683 4.0960 H 0 0 0 0 0 0 20.1918 -9.0791 3.9434 H 0 0 0 0 0 0 20.2873 -8.0143 2.5367 H 0 0 0 0 0 0 17.1051 -7.0663 7.5248 H 0 0 0 0 0 0 14.8575 -6.0939 7.8543 H 0 0 0 0 0 0 14.4821 -5.5094 3.5953 H 0 0 0 0 0 0 16.7171 -6.4766 3.2559 H 0 0 0 0 0 0 13.2673 -4.0763 6.2078 H 0 0 0 0 0 0 12.6579 -5.6206 6.8158 H 0 0 0 0 0 0 11.0412 -3.9614 6.8861 H 0 0 0 0 0 0 8.7734 -3.0453 6.8043 H 0 0 0 0 0 0 7.3942 -3.2675 4.7465 H 0 0 0 0 0 0 8.3185 -4.4200 2.7566 H 0 0 0 0 0 0 11.2637 -6.4809 2.6327 H 0 0 0 0 0 0 10.1480 -3.2329 1.8368 H 0 0 0 0 0 0 10.9079 -1.2712 -1.9382 H 0 0 0 0 0 0 10.1462 1.0872 -1.9727 H 0 0 0 0 0 0 7.6805 0.3433 1.4870 H 0 0 0 0 0 0 8.4257 -2.0068 1.5228 H 0 0 0 0 0 0 7.5548 2.3811 -0.9624 H 0 0 0 0 0 0 9.1996 2.9540 -0.6637 H 0 0 0 0 0 0 7.2745 3.8536 3.2494 H 0 0 0 0 0 0 6.4167 6.1544 3.6167 H 0 0 0 0 0 0 6.1901 7.7215 1.6945 H 0 0 0 0 0 0 6.8252 6.9745 -0.5924 H 0 0 0 0 0 0 7.6739 4.7044 -0.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 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 21 22 1 0 0 0 21 52 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 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 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 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC04464991 > 50.0835 > 9.04746e-05 > 1 $$$$ ZINC04465335 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.7564 -8.0092 2.7401 C 0 0 0 0 0 0 1.1008 -6.6435 2.7013 C 0 0 0 0 0 0 1.7766 -5.5490 2.1251 C 0 0 0 0 0 0 1.1676 -4.2796 2.0970 C 0 0 0 0 0 0 -0.1231 -4.0985 2.6420 C 0 0 0 0 0 0 -0.7886 -5.1916 3.2366 C 0 0 0 0 0 0 -0.1805 -6.4613 3.2600 C 0 0 0 0 0 0 -0.7765 -2.7564 2.6117 C 0 0 0 0 0 0 -1.0553 -2.1302 1.5108 N 0 0 0 0 0 0 -0.8991 -2.7514 0.2624 C 0 0 0 0 0 0 -0.1511 -2.2609 -0.7279 N 0 3 0 0 0 0 -0.1446 -2.9874 -1.8768 C 0 0 0 0 0 0 -0.8887 -4.1156 -1.8109 N 0 0 0 0 0 0 -1.6680 -4.2201 -0.2821 S 0 0 0 0 0 0 0.5533 -2.6216 -3.1776 C 0 0 0 0 0 0 -0.0622 -0.9920 -3.7333 S 0 0 0 0 0 0 -1.3071 -0.7370 -2.9925 O 0 0 0 0 0 0 1.0660 -0.0633 -3.6007 O 0 0 0 0 0 0 -0.4446 -1.2114 -5.4674 C 0 0 0 0 0 0 0.5489 -0.9693 -6.4360 C 0 0 0 0 0 0 0.2616 -1.1924 -7.7972 C 0 0 0 0 0 0 -1.0123 -1.6611 -8.1835 C 0 0 0 0 0 0 -1.9993 -1.9099 -7.2059 C 0 0 0 0 0 0 -1.7157 -1.6876 -5.8438 C 0 0 0 0 0 0 -1.3207 -1.8960 -9.6486 C 0 0 0 0 0 0 0.6703 -1.0918 -0.5324 C 0 0 0 0 0 0 0.0701 0.1625 -0.2782 C 0 0 0 0 0 0 0.8812 1.2948 -0.0730 C 0 0 0 0 0 0 2.2839 1.1741 -0.1151 C 0 0 0 0 0 0 2.8822 -0.0776 -0.3596 C 0 0 0 0 0 0 2.0784 -1.2156 -0.5672 C 0 0 0 0 0 0 -1.0443 -2.2491 3.8708 N 0 0 0 0 0 0 -1.6461 -1.1205 4.2938 C 0 0 0 0 0 0 -1.3219 0.1382 3.7384 C 0 0 0 0 0 0 -1.9539 1.3057 4.2079 C 0 0 0 0 0 0 -2.9101 1.2239 5.2377 C 0 0 0 0 0 0 -3.2316 -0.0264 5.7992 C 0 0 0 0 0 0 -2.5997 -1.1949 5.3312 C 0 0 0 0 0 0 2.3043 -8.1382 3.6741 H 0 0 0 0 0 0 1.0109 -8.8022 2.6700 H 0 0 0 0 0 0 2.4561 -8.1345 1.9132 H 0 0 0 0 0 0 2.7698 -5.6807 1.7186 H 0 0 0 0 0 0 1.7075 -3.4418 1.6815 H 0 0 0 0 0 0 -1.7758 -5.0693 3.6607 H 0 0 0 0 0 0 -0.7000 -7.2957 3.7113 H 0 0 0 0 0 0 1.6373 -2.5735 -3.0947 H 0 0 0 0 0 0 0.3023 -3.3474 -3.9510 H 0 0 0 0 0 0 1.5213 -0.6034 -6.1375 H 0 0 0 0 0 0 1.0192 -0.9979 -8.5441 H 0 0 0 0 0 0 -2.9772 -2.2667 -7.4993 H 0 0 0 0 0 0 -2.4718 -1.8712 -5.0938 H 0 0 0 0 0 0 -2.3792 -1.7351 -9.8567 H 0 0 0 0 0 0 -0.7505 -1.2159 -10.2826 H 0 0 0 0 0 0 -1.0684 -2.9187 -9.9303 H 0 0 0 0 0 0 -1.0066 0.2654 -0.2498 H 0 0 0 0 0 0 0.4291 2.2601 0.1110 H 0 0 0 0 0 0 2.9033 2.0479 0.0384 H 0 0 0 0 0 0 3.9607 -0.1567 -0.3868 H 0 0 0 0 0 0 2.5544 -2.1701 -0.7397 H 0 0 0 0 0 0 -0.8789 -2.8755 4.6465 H 0 0 0 0 0 0 -0.5834 0.2210 2.9545 H 0 0 0 0 0 0 -1.7031 2.2664 3.7818 H 0 0 0 0 0 0 -3.3949 2.1200 5.5994 H 0 0 0 0 0 0 -3.9646 -0.0877 6.5911 H 0 0 0 0 0 0 -2.8656 -2.1434 5.7756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 32 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 26 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 46 1 0 0 0 15 47 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 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 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M CHG 1 11 1 M END > ZINC04465335 > 25.9789 > 8.57316e-05 > 1 $$$$ ZINC04465377 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 1.3847 2.0718 0.4290 C 0 0 0 0 0 0 0.9420 0.6393 0.2153 C 0 0 0 0 0 0 0.2675 0.2751 -0.9674 C 0 0 0 0 0 0 -0.1470 -1.0566 -1.1638 C 0 0 0 0 0 0 0.1142 -2.0403 -0.1813 C 0 0 0 0 0 0 0.7736 -1.6641 1.0087 C 0 0 0 0 0 0 1.1903 -0.3330 1.2052 C 0 0 0 0 0 0 -0.3402 -3.4587 -0.3663 C 0 0 0 0 0 0 -0.6671 -4.1600 0.5895 O 0 0 0 0 0 0 -0.3175 -3.9101 -1.6219 N 0 0 0 0 0 0 -0.7114 -5.2481 -2.0306 C 0 0 0 0 0 0 -1.2303 -5.2160 -3.4573 C 0 0 0 0 0 0 -0.4378 -4.9721 -4.4412 N 0 0 0 0 0 0 -1.3911 -5.1422 -5.9037 S 0 0 0 0 0 0 -2.8793 -5.7109 -5.0419 C 0 0 0 0 0 0 -3.9110 -6.2577 -5.6124 N 0 0 0 0 0 0 -4.9580 -6.9459 -4.8881 C 0 0 0 0 0 0 -4.8029 -7.8590 -3.9971 N 0 0 0 0 0 0 -3.5764 -8.4356 -3.6466 C 0 0 0 0 0 0 -2.7017 -9.0009 -4.6041 C 0 0 0 0 0 0 -1.4655 -9.5449 -4.2055 C 0 0 0 0 0 0 -1.1019 -9.5484 -2.8455 C 0 0 0 0 0 0 -1.9826 -9.0199 -1.8830 C 0 0 0 0 0 0 -3.2183 -8.4757 -2.2828 C 0 0 0 0 0 0 -6.3668 -6.5537 -5.2171 C 0 0 0 0 0 0 -6.6380 -5.5569 -6.1888 C 0 0 0 0 0 0 -7.9594 -5.1760 -6.4957 C 0 0 0 0 0 0 -9.0405 -5.7863 -5.8358 C 0 0 0 0 0 0 -8.7962 -6.7783 -4.8699 C 0 0 0 0 0 0 -7.4737 -7.1566 -4.5653 C 0 0 0 0 0 0 -2.5742 -5.4585 -3.7084 N 0 0 0 0 0 0 -3.5920 -4.9682 -2.7624 C 0 0 0 0 0 0 -3.5987 -3.4652 -2.5105 C 0 0 0 0 0 0 -3.6549 -2.9800 -1.1870 C 0 0 0 0 0 0 -3.6604 -1.5942 -0.9384 C 0 0 0 0 0 0 -3.6204 -0.6851 -2.0124 C 0 0 0 0 0 0 -3.5761 -1.1630 -3.3358 C 0 0 0 0 0 0 -3.5687 -2.5489 -3.5852 C 0 0 0 0 0 0 2.2862 2.1130 1.0410 H 0 0 0 0 0 0 1.6021 2.5588 -0.5220 H 0 0 0 0 0 0 0.6002 2.6360 0.9336 H 0 0 0 0 0 0 0.0581 1.0158 -1.7257 H 0 0 0 0 0 0 -0.6841 -1.3104 -2.0665 H 0 0 0 0 0 0 0.9600 -2.4036 1.7752 H 0 0 0 0 0 0 1.6964 -0.0633 2.1210 H 0 0 0 0 0 0 -0.0010 -3.2848 -2.3473 H 0 0 0 0 0 0 0.1673 -5.8928 -1.9921 H 0 0 0 0 0 0 -1.4339 -5.6912 -1.3457 H 0 0 0 0 0 0 -2.9702 -9.0057 -5.6510 H 0 0 0 0 0 0 -0.7979 -9.9625 -4.9451 H 0 0 0 0 0 0 -0.1544 -9.9690 -2.5399 H 0 0 0 0 0 0 -1.7140 -9.0374 -0.8366 H 0 0 0 0 0 0 -3.8913 -8.0784 -1.5368 H 0 0 0 0 0 0 -5.8321 -5.0692 -6.7170 H 0 0 0 0 0 0 -8.1423 -4.4148 -7.2404 H 0 0 0 0 0 0 -10.0545 -5.4958 -6.0709 H 0 0 0 0 0 0 -9.6230 -7.2524 -4.3609 H 0 0 0 0 0 0 -7.3181 -7.9229 -3.8193 H 0 0 0 0 0 0 -4.5982 -5.1923 -3.1035 H 0 0 0 0 0 0 -3.5030 -5.5033 -1.8180 H 0 0 0 0 0 0 -3.6768 -3.6655 -0.3509 H 0 0 0 0 0 0 -3.6876 -1.2289 0.0785 H 0 0 0 0 0 0 -3.6224 0.3780 -1.8187 H 0 0 0 0 0 0 -3.5507 -0.4650 -4.1603 H 0 0 0 0 0 0 -3.5418 -2.8988 -4.6068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 31 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 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 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 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 32 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC04465377 > 20.9464 > 7.72035e-05 > 1 $$$$ ZINC04467584 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.2704 9.0542 3.7916 C 0 0 0 0 0 0 -1.2321 8.7393 2.6438 C 0 0 0 0 0 0 -0.5309 8.8683 1.4143 O 0 0 0 0 0 0 -1.2549 8.8041 0.2437 C 0 0 0 0 0 0 -0.5681 9.1031 -0.9501 C 0 0 0 0 0 0 -1.2340 9.0898 -2.1908 C 0 0 0 0 0 0 -2.6058 8.7691 -2.2500 C 0 0 0 0 0 0 -3.2989 8.4500 -1.0640 C 0 0 0 0 0 0 -2.6291 8.4649 0.1744 C 0 0 0 0 0 0 -3.2944 8.7882 -3.4843 N 0 0 0 0 0 0 -4.3118 9.5983 -3.8421 C 0 0 0 0 0 0 -4.7663 9.2617 -5.0570 N 0 0 0 0 0 0 -3.9944 8.1950 -5.4945 N 0 0 0 0 0 0 -3.1262 7.9425 -4.5136 C 0 0 0 0 0 0 -1.9317 6.6512 -4.5408 S 0 0 0 0 0 0 -2.9209 5.3950 -5.4165 C 0 0 0 0 0 0 -2.4698 3.9618 -5.1432 C 0 0 0 0 0 0 -2.5683 3.1079 -6.0220 O 0 0 0 0 0 0 -1.9984 3.7021 -3.9153 N 0 0 0 0 0 0 -1.5292 2.4995 -3.5080 N 0 0 0 0 0 0 -1.0549 2.3451 -2.3190 C 0 0 0 0 0 0 -0.9653 3.2684 -1.1889 C 0 0 0 0 0 0 -0.3699 2.8622 -0.0455 C 0 0 0 0 0 0 -0.1142 3.6592 1.1646 C 0 0 0 0 0 0 0.4351 4.9590 1.0983 C 0 0 0 0 0 0 0.6767 5.6953 2.2726 C 0 0 0 0 0 0 0.3709 5.1392 3.5287 C 0 0 0 0 0 0 -0.1714 3.8423 3.6059 C 0 0 0 0 0 0 -0.4093 3.1056 2.4286 C 0 0 0 0 0 0 -1.7237 5.1195 -1.2774 Br 0 0 0 0 0 0 -4.9015 10.6861 -3.0622 C 0 0 0 0 0 0 -6.2961 10.8836 -3.0626 C 0 0 0 0 0 0 -6.8383 11.9323 -2.2971 C 0 0 0 0 0 0 -5.9630 12.7519 -1.5649 C 0 0 0 0 0 0 -4.6277 12.5786 -1.5613 N 0 0 0 0 0 0 -4.1142 11.5729 -2.2994 C 0 0 0 0 0 0 0.5817 8.3756 3.7921 H 0 0 0 0 0 0 0.1133 10.0712 3.7082 H 0 0 0 0 0 0 -0.7713 8.9630 4.7553 H 0 0 0 0 0 0 -2.0729 9.4338 2.6830 H 0 0 0 0 0 0 -1.6206 7.7252 2.7501 H 0 0 0 0 0 0 0.4813 9.3558 -0.9087 H 0 0 0 0 0 0 -0.6885 9.3315 -3.0917 H 0 0 0 0 0 0 -4.3482 8.1950 -1.0967 H 0 0 0 0 0 0 -3.1929 8.2114 1.0587 H 0 0 0 0 0 0 -2.8886 5.5954 -6.4879 H 0 0 0 0 0 0 -3.9646 5.4701 -5.1102 H 0 0 0 0 0 0 -1.9304 4.4580 -3.2422 H 0 0 0 0 0 0 -0.6323 1.3680 -2.0818 H 0 0 0 0 0 0 0.0091 1.8511 0.0140 H 0 0 0 0 0 0 0.6837 5.4007 0.1442 H 0 0 0 0 0 0 1.0956 6.6887 2.2018 H 0 0 0 0 0 0 0.5548 5.7055 4.4303 H 0 0 0 0 0 0 -0.4049 3.4115 4.5688 H 0 0 0 0 0 0 -0.8273 2.1121 2.5014 H 0 0 0 0 0 0 -6.9437 10.2375 -3.6381 H 0 0 0 0 0 0 -7.9034 12.1094 -2.2750 H 0 0 0 0 0 0 -6.3444 13.5668 -0.9675 H 0 0 0 0 0 0 -3.0385 11.4810 -2.2774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 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 30 1 0 0 0 23 24 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 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 M END > ZINC04467584 > 1.13417 > 0.000142165 > 1 $$$$ ZINC04467588 3D Structure written by MMmdl. 67 71 0 0 1 0 999 V2000 4.5585 0.0206 -2.8175 C 0 0 0 0 0 0 5.7509 -0.2790 -2.1071 O 0 0 0 0 0 0 5.7817 -1.4195 -1.3309 C 0 0 0 0 0 0 4.6557 -2.2460 -1.1073 C 0 0 0 0 0 0 4.7619 -3.4054 -0.3137 C 0 0 0 0 0 0 5.9938 -3.7305 0.2874 C 0 0 0 0 0 0 7.1316 -2.9126 0.0879 C 0 0 0 0 0 0 7.0119 -1.7627 -0.7260 C 0 0 0 0 0 0 8.1100 -0.9728 -0.9455 O 0 0 0 0 0 0 8.2757 0.0308 0.0409 C 0 0 0 0 0 0 8.3681 -3.1707 0.6435 O 0 0 0 0 0 0 8.5022 -4.2962 1.4983 C 0 0 0 0 0 0 3.6114 -4.2803 -0.1072 C 0 0 0 0 0 0 3.2480 -4.7308 1.1016 N 0 0 0 0 0 0 2.1458 -5.5542 0.9061 N 0 0 0 0 0 0 1.9225 -5.5586 -0.4091 C 0 0 0 0 0 0 2.8007 -4.7817 -1.0577 N 0 0 0 0 0 0 2.8891 -4.5826 -2.4507 C 0 0 0 0 0 0 2.1373 -3.5616 -3.0693 C 0 0 0 0 0 0 2.2415 -3.3527 -4.4571 C 0 0 0 0 0 0 3.0910 -4.1675 -5.2304 C 0 0 0 0 0 0 3.8396 -5.1896 -4.6147 C 0 0 0 0 0 0 3.7416 -5.3968 -3.2250 C 0 0 0 0 0 0 0.6574 -6.5018 -1.1898 S 0 0 0 0 0 0 -0.7421 -5.5250 -0.5733 C 0 0 0 0 0 0 -0.9028 -4.2230 -1.3493 C 0 0 0 0 0 0 -0.7552 -3.1412 -0.7854 O 0 0 0 0 0 0 -1.1691 -4.3505 -2.6570 N 0 0 0 0 0 0 -1.3716 -3.3136 -3.5104 N 0 0 0 0 0 0 -1.5957 -3.5520 -4.7583 C 0 0 0 0 0 0 -1.7394 -4.8919 -5.3723 C 0 0 0 0 0 0 -2.7019 -5.7815 -4.8391 C 0 0 0 0 0 0 -2.8772 -7.0667 -5.3809 C 0 0 0 0 0 0 -2.0960 -7.4772 -6.4738 C 0 0 0 0 0 0 -1.1449 -6.6013 -7.0332 C 0 0 0 0 0 0 -0.9602 -5.2987 -6.4931 C 0 0 0 0 0 0 0.0072 -4.4517 -7.0925 C 0 0 0 0 0 0 0.7678 -4.8887 -8.1938 C 0 0 0 0 0 0 0.5761 -6.1797 -8.7156 C 0 0 0 0 0 0 -0.3790 -7.0338 -8.1359 C 0 0 0 0 0 0 4.7182 0.9093 -3.4278 H 0 0 0 0 0 0 4.2764 -0.7930 -3.4875 H 0 0 0 0 0 0 3.7326 0.2329 -2.1374 H 0 0 0 0 0 0 3.6955 -2.0029 -1.5312 H 0 0 0 0 0 0 6.0378 -4.6194 0.8982 H 0 0 0 0 0 0 7.4141 0.6992 0.0724 H 0 0 0 0 0 0 8.4168 -0.4049 1.0311 H 0 0 0 0 0 0 9.1565 0.6290 -0.1912 H 0 0 0 0 0 0 8.2984 -5.2268 0.9670 H 0 0 0 0 0 0 9.5263 -4.3461 1.8679 H 0 0 0 0 0 0 7.8429 -4.2209 2.3642 H 0 0 0 0 0 0 1.4814 -2.9314 -2.4837 H 0 0 0 0 0 0 1.6655 -2.5676 -4.9245 H 0 0 0 0 0 0 3.1682 -4.0106 -6.2969 H 0 0 0 0 0 0 4.4914 -5.8141 -5.2086 H 0 0 0 0 0 0 4.3214 -6.1800 -2.7575 H 0 0 0 0 0 0 -1.6564 -6.1097 -0.6695 H 0 0 0 0 0 0 -0.6136 -5.3126 0.4891 H 0 0 0 0 0 0 -1.1956 -5.2733 -3.0685 H 0 0 0 0 0 0 -1.6767 -2.6949 -5.4276 H 0 0 0 0 0 0 -3.3230 -5.4733 -4.0093 H 0 0 0 0 0 0 -3.6151 -7.7363 -4.9626 H 0 0 0 0 0 0 -2.2364 -8.4664 -6.8861 H 0 0 0 0 0 0 0.1894 -3.4551 -6.7209 H 0 0 0 0 0 0 1.5009 -4.2314 -8.6389 H 0 0 0 0 0 0 1.1600 -6.5154 -9.5606 H 0 0 0 0 0 0 -0.5205 -8.0242 -8.5441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 45 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 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 12 51 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 24 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 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 40 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC04467588 > 45.7107 > 9.54381e-05 > 1 $$$$ ZINC04467647 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.2593 -3.7703 3.5820 C 0 0 0 0 0 0 -2.3769 -3.3740 2.0996 C 0 0 1 0 0 0 -3.3262 -2.8583 1.9524 H 0 0 0 0 0 0 -1.3143 -2.3290 1.7227 C 0 0 0 0 0 0 -1.2244 -1.2833 2.3642 O 0 0 0 0 0 0 -0.5276 -2.6182 0.6771 N 0 0 0 0 0 0 0.4432 -1.8174 0.1716 N 0 0 0 0 0 0 1.0655 -2.1967 -0.8914 C 0 0 0 0 0 0 0.7558 -3.3624 -1.6925 C 0 0 0 0 0 0 -0.4622 -3.8308 -2.1231 C 0 0 0 0 0 0 -0.3616 -5.0371 -2.8759 C 0 0 0 0 0 0 0.9316 -5.4685 -3.0151 C 0 0 0 0 0 0 2.0554 -4.3963 -2.2235 S 0 0 0 0 0 0 -2.3568 -4.8559 1.0188 S 0 0 0 0 0 0 -4.0725 -5.2759 1.0021 C 0 0 0 0 0 0 -4.9872 -4.8535 1.8831 N 0 0 0 0 0 0 -6.1993 -5.4044 1.4841 N 0 0 0 0 0 0 -5.9269 -6.1352 0.4002 C 0 0 0 0 0 0 -4.6269 -6.0707 0.0724 N 0 0 0 0 0 0 -3.9919 -6.6870 -1.0303 C 0 0 0 0 0 0 -4.3715 -6.3455 -2.3469 C 0 0 0 0 0 0 -3.7618 -6.9805 -3.4460 C 0 0 0 0 0 0 -2.7654 -7.9533 -3.2344 C 0 0 0 0 0 0 -2.3779 -8.2902 -1.9228 C 0 0 0 0 0 0 -2.9919 -7.6614 -0.8220 C 0 0 0 0 0 0 -6.9548 -6.8823 -0.3870 C 0 0 0 0 0 0 -7.6735 -6.0002 -1.2922 N 0 0 0 0 0 0 -8.4898 -6.3251 -2.3164 C 0 0 0 0 0 0 -8.6960 -7.6801 -2.6626 C 0 0 0 0 0 0 -9.5440 -8.0278 -3.7293 C 0 0 0 0 0 0 -10.1977 -7.0251 -4.4658 C 0 0 0 0 0 0 -10.0039 -5.6690 -4.1375 C 0 0 0 0 0 0 -9.1486 -5.3082 -3.0611 C 0 0 0 0 0 0 -8.9751 -3.9329 -2.7638 C 0 0 0 0 0 0 -9.6385 -2.9444 -3.5161 C 0 0 0 0 0 0 -10.4841 -3.3142 -4.5772 C 0 0 0 0 0 0 -10.6659 -4.6742 -4.8873 C 0 0 0 0 0 0 -3.0755 -4.4259 3.8840 H 0 0 0 0 0 0 -1.3213 -4.2900 3.7786 H 0 0 0 0 0 0 -2.2937 -2.8931 4.2299 H 0 0 0 0 0 0 -0.6509 -3.5101 0.2167 H 0 0 0 0 0 0 1.8924 -1.5843 -1.2525 H 0 0 0 0 0 0 -1.4125 -3.3541 -1.9274 H 0 0 0 0 0 0 -1.2299 -5.5353 -3.2826 H 0 0 0 0 0 0 1.2957 -6.3445 -3.5333 H 0 0 0 0 0 0 -5.1419 -5.6064 -2.5189 H 0 0 0 0 0 0 -4.0633 -6.7229 -4.4514 H 0 0 0 0 0 0 -2.2988 -8.4415 -4.0784 H 0 0 0 0 0 0 -1.6124 -9.0352 -1.7594 H 0 0 0 0 0 0 -2.6929 -7.9302 0.1814 H 0 0 0 0 0 0 -6.4752 -7.6938 -0.9344 H 0 0 0 0 0 0 -7.6614 -7.3383 0.3079 H 0 0 0 0 0 0 -7.7114 -5.0425 -0.9711 H 0 0 0 0 0 0 -8.2140 -8.4759 -2.1161 H 0 0 0 0 0 0 -9.6947 -9.0672 -3.9813 H 0 0 0 0 0 0 -10.8482 -7.3021 -5.2829 H 0 0 0 0 0 0 -8.3329 -3.6125 -1.9584 H 0 0 0 0 0 0 -9.4981 -1.8999 -3.2772 H 0 0 0 0 0 0 -10.9935 -2.5551 -5.1532 H 0 0 0 0 0 0 -11.3170 -4.9495 -5.7043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 2 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 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 18 26 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 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 28 33 2 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC04467647 > 2_S_14_4_1_3 > 25.0973 > 0.000112509 > 1 > 2_S_14_4_1_3 $$$$ ZINC04467653 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -7.4822 8.5167 -0.7730 C 0 0 0 0 0 0 -8.7055 9.2222 -0.2989 C 0 0 0 0 0 0 -9.1493 10.5119 -0.3754 C 0 0 0 0 0 0 -10.4151 10.5370 0.2756 C 0 0 0 0 0 0 -10.6604 9.2623 0.7072 C 0 0 0 0 0 0 -9.6143 8.4543 0.3587 O 0 0 0 0 0 0 -11.8038 8.7242 1.4264 C 0 0 0 0 0 0 -11.9963 7.5137 1.8310 N 0 0 0 0 0 0 -11.0561 6.5660 1.5944 N 0 0 0 0 0 0 -11.1375 5.2805 1.9648 C 0 0 0 0 0 0 -12.1023 4.8078 2.5628 O 0 0 0 0 0 0 -9.9435 4.3875 1.6270 C 0 0 0 0 0 0 -8.8378 5.0552 0.3342 S 0 0 0 0 0 0 -7.5873 3.8123 0.3608 C 0 0 0 0 0 0 -7.5721 2.7442 1.1675 N 0 0 0 0 0 0 -6.3985 2.0552 0.8811 N 0 0 0 0 0 0 -5.7974 2.7490 -0.0890 C 0 0 0 0 0 0 -6.5017 3.8395 -0.4277 N 0 0 0 0 0 0 -6.1564 4.8148 -1.3893 C 0 0 0 0 0 0 -5.0181 5.6269 -1.1957 C 0 0 0 0 0 0 -4.6616 6.5852 -2.1641 C 0 0 0 0 0 0 -5.4416 6.7360 -3.3272 C 0 0 0 0 0 0 -6.5785 5.9274 -3.5228 C 0 0 0 0 0 0 -6.9357 4.9670 -2.5563 C 0 0 0 0 0 0 -4.4718 2.3930 -0.6806 C 0 0 0 0 0 0 -3.3765 2.8511 0.1589 N 0 0 0 0 0 0 -2.0624 2.9305 -0.1372 C 0 0 0 0 0 0 -1.6002 2.5898 -1.4289 C 0 0 0 0 0 0 -0.2326 2.6705 -1.7468 C 0 0 0 0 0 0 0.6926 3.0940 -0.7774 C 0 0 0 0 0 0 0.2516 3.4395 0.5151 C 0 0 0 0 0 0 -1.1287 3.3611 0.8453 C 0 0 0 0 0 0 -1.5347 3.7214 2.1550 C 0 0 0 0 0 0 -0.5908 4.1448 3.1106 C 0 0 0 0 0 0 0.7724 4.2158 2.7724 C 0 0 0 0 0 0 1.1924 3.8642 1.4766 C 0 0 0 0 0 0 -6.9358 8.0814 0.0637 H 0 0 0 0 0 0 -7.7468 7.7093 -1.4553 H 0 0 0 0 0 0 -6.8127 9.1971 -1.2988 H 0 0 0 0 0 0 -8.6295 11.3356 -0.8434 H 0 0 0 0 0 0 -11.0688 11.3863 0.4113 H 0 0 0 0 0 0 -12.5863 9.4521 1.6421 H 0 0 0 0 0 0 -10.2365 6.8793 1.0857 H 0 0 0 0 0 0 -10.3145 3.4116 1.3121 H 0 0 0 0 0 0 -9.3759 4.2331 2.5449 H 0 0 0 0 0 0 -4.4088 5.5102 -0.3100 H 0 0 0 0 0 0 -3.7859 7.2007 -2.0152 H 0 0 0 0 0 0 -5.1665 7.4707 -4.0709 H 0 0 0 0 0 0 -7.1770 6.0428 -4.4151 H 0 0 0 0 0 0 -7.8088 4.3493 -2.7133 H 0 0 0 0 0 0 -4.3955 2.8164 -1.6823 H 0 0 0 0 0 0 -4.4169 1.3086 -0.7852 H 0 0 0 0 0 0 -3.6254 2.9263 1.1355 H 0 0 0 0 0 0 -2.2818 2.2567 -2.1962 H 0 0 0 0 0 0 0.1071 2.4046 -2.7370 H 0 0 0 0 0 0 1.7414 3.1517 -1.0307 H 0 0 0 0 0 0 -2.5718 3.6807 2.4488 H 0 0 0 0 0 0 -0.9144 4.4147 4.1055 H 0 0 0 0 0 0 1.4962 4.5397 3.5064 H 0 0 0 0 0 0 2.2415 3.9219 1.2252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 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 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 25 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 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 27 32 2 0 0 0 27 28 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 30 31 2 0 0 0 30 56 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC04467653 > 18.7501 > 7.26175e-05 > 1 $$$$ ZINC04467690 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.4319 -0.0388 -1.6150 C 0 0 0 0 0 0 4.1196 0.1786 -2.1068 O 0 0 0 0 0 0 3.1167 0.4703 -1.2037 C 0 0 0 0 0 0 3.3378 0.6138 0.1847 C 0 0 0 0 0 0 2.2724 0.9238 1.0443 C 0 0 0 0 0 0 0.9634 1.0959 0.5499 C 0 0 0 0 0 0 0.7231 0.9336 -0.8456 C 0 0 0 0 0 0 1.8123 0.6406 -1.7195 C 0 0 0 0 0 0 1.6727 0.4777 -3.0810 O 0 0 0 0 0 0 1.2589 1.6346 -3.7971 C 0 0 0 0 0 0 -0.6677 1.0636 -1.3840 C 0 0 0 0 0 0 -1.0508 2.2148 -1.7013 O 0 0 0 0 0 0 -0.0624 1.4144 1.5768 C 0 0 0 0 0 0 -0.7341 2.5106 1.6889 N 0 0 0 0 0 0 -0.7293 3.4010 0.6658 N 0 0 0 0 0 0 -0.9175 4.7192 0.7842 C 0 0 0 0 0 0 -1.0054 5.3038 1.8669 O 0 0 0 0 0 0 -0.9672 5.5187 -0.5157 C 0 0 0 0 0 0 -2.5801 6.2977 -0.8138 S 0 0 0 0 0 0 -3.1696 5.1241 -1.9854 C 0 0 0 0 0 0 -3.0225 5.2787 -3.3045 N 0 0 0 0 0 0 -3.6259 4.1698 -3.8849 N 0 0 0 0 0 0 -4.0936 3.4211 -2.8744 C 0 0 0 0 0 0 -3.8589 4.0117 -1.6891 N 0 0 0 0 0 0 -4.2694 3.5573 -0.4119 C 0 0 0 0 0 0 -3.9112 2.2700 0.0414 C 0 0 0 0 0 0 -4.3169 1.8232 1.3123 C 0 0 0 0 0 0 -5.0928 2.6578 2.1389 C 0 0 0 0 0 0 -5.4647 3.9397 1.6897 C 0 0 0 0 0 0 -5.0574 4.3867 0.4174 C 0 0 0 0 0 0 -4.8212 2.1777 -3.0819 C 0 0 0 0 0 0 -6.2301 2.1812 -3.1461 C 0 0 0 0 0 0 -6.9310 0.9734 -3.3388 C 0 0 0 0 0 0 -6.2230 -0.2387 -3.4661 C 0 0 0 0 0 0 -4.8152 -0.2415 -3.4055 C 0 0 0 0 0 0 -4.1164 0.9665 -3.2211 C 0 0 0 0 0 0 5.8275 0.8538 -1.1290 H 0 0 0 0 0 0 5.4624 -0.8773 -0.9180 H 0 0 0 0 0 0 6.0909 -0.2794 -2.4490 H 0 0 0 0 0 0 4.3178 0.4973 0.6178 H 0 0 0 0 0 0 2.4673 1.0384 2.1008 H 0 0 0 0 0 0 0.2032 1.5635 -4.0606 H 0 0 0 0 0 0 1.4146 2.5593 -3.2382 H 0 0 0 0 0 0 1.8247 1.7072 -4.7251 H 0 0 0 0 0 0 -0.1985 0.6701 2.3610 H 0 0 0 0 0 0 -0.7354 2.9796 -0.2791 H 0 0 0 0 0 0 -0.2167 6.3049 -0.4507 H 0 0 0 0 0 0 -0.6876 4.8930 -1.3656 H 0 0 0 0 0 0 -3.3064 1.6214 -0.5769 H 0 0 0 0 0 0 -4.0136 0.8422 1.6470 H 0 0 0 0 0 0 -5.3922 2.3165 3.1186 H 0 0 0 0 0 0 -6.0522 4.5855 2.3245 H 0 0 0 0 0 0 -5.3392 5.3747 0.0848 H 0 0 0 0 0 0 -6.7658 3.1130 -3.0430 H 0 0 0 0 0 0 -8.0097 0.9768 -3.3830 H 0 0 0 0 0 0 -6.7557 -1.1677 -3.6042 H 0 0 0 0 0 0 -4.2589 -1.1642 -3.4867 H 0 0 0 0 0 0 -3.0354 0.9661 -3.1586 H 0 0 0 0 0 0 -1.4146 0.0644 -1.4023 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 59 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 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 18 47 1 0 0 0 18 48 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 23 31 1 0 0 0 24 25 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 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC04467690 > 36.9854 > 0.000125041 > 1 $$$$ ZINC04467827 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 -4.8901 2.9826 -3.2690 C 0 0 0 0 0 0 -4.7374 1.5406 -2.7833 C 0 0 0 0 0 0 -3.3948 1.1389 -3.0182 O 0 0 0 0 0 0 -2.9326 -0.0188 -2.4234 C 0 0 0 0 0 0 -3.8135 -1.0118 -1.9332 C 0 0 0 0 0 0 -3.3155 -2.1859 -1.3485 C 0 0 0 0 0 0 -1.9293 -2.3924 -1.2444 C 0 0 0 0 0 0 -1.4583 -3.5816 -0.6497 C 0 0 0 0 0 0 -0.0777 -3.8151 -0.5259 C 0 0 0 0 0 0 0.8358 -2.8570 -0.9966 C 0 0 0 0 0 0 0.3700 -1.6694 -1.5918 C 0 0 0 0 0 0 -1.0211 -1.4144 -1.7305 C 0 0 0 0 0 0 -1.5260 -0.2179 -2.3231 C 0 0 0 0 0 0 -0.5810 0.8020 -2.8500 C 0 0 0 0 0 0 -0.4947 2.0355 -2.4816 N 0 0 0 0 0 0 -1.4101 2.5313 -1.6050 N 0 0 0 0 0 0 -1.3287 3.6905 -0.9297 C 0 0 0 0 0 0 -2.3578 4.2879 -0.6234 O 0 0 0 0 0 0 0.0261 4.1776 -0.6325 C 0 0 0 0 0 0 0.2571 5.5032 -0.7681 C 0 0 0 0 0 0 1.5116 6.2237 -0.4880 C 0 0 0 0 0 0 2.3047 5.9413 0.6445 C 0 0 0 0 0 0 3.5142 6.6275 0.8632 C 0 0 0 0 0 0 3.9643 7.6157 -0.0438 C 0 0 0 0 0 0 3.1592 7.8984 -1.1727 C 0 0 0 0 0 0 1.9488 7.2122 -1.3903 C 0 0 0 0 0 0 5.1343 8.2748 0.1643 N 0 0 0 0 0 0 5.4927 9.4969 -0.5522 C 0 0 0 0 0 0 6.1328 7.8333 1.1355 C 0 0 0 0 0 0 1.0656 3.3111 -0.2506 N 0 0 0 0 0 0 0.9808 2.2427 0.5605 C 0 0 0 0 0 0 -0.0476 1.8740 1.1264 O 0 0 0 0 0 0 2.2520 1.4535 0.6983 C 0 0 0 0 0 0 3.5201 2.0820 0.6470 C 0 0 0 0 0 0 4.6974 1.3202 0.7853 C 0 0 0 0 0 0 4.6189 -0.0711 0.9863 C 0 0 0 0 0 0 3.3621 -0.7009 1.0574 C 0 0 0 0 0 0 2.1850 0.0600 0.9193 C 0 0 0 0 0 0 -5.9086 3.3402 -3.1184 H 0 0 0 0 0 0 -4.2196 3.6506 -2.7270 H 0 0 0 0 0 0 -4.6579 3.0651 -4.3308 H 0 0 0 0 0 0 -5.4271 0.8920 -3.3251 H 0 0 0 0 0 0 -4.9787 1.4886 -1.7200 H 0 0 0 0 0 0 -4.8845 -0.9008 -2.0030 H 0 0 0 0 0 0 -4.0072 -2.9298 -0.9805 H 0 0 0 0 0 0 -2.1549 -4.3210 -0.2814 H 0 0 0 0 0 0 0.2791 -4.7259 -0.0668 H 0 0 0 0 0 0 1.8981 -3.0282 -0.8974 H 0 0 0 0 0 0 1.1132 -0.9598 -1.9237 H 0 0 0 0 0 0 0.1429 0.4516 -3.5858 H 0 0 0 0 0 0 -2.3239 2.1052 -1.6823 H 0 0 0 0 0 0 -0.5623 6.1334 -1.0907 H 0 0 0 0 0 0 1.9787 5.2113 1.3709 H 0 0 0 0 0 0 4.0790 6.3900 1.7513 H 0 0 0 0 0 0 3.4600 8.6379 -1.8984 H 0 0 0 0 0 0 1.3598 7.4436 -2.2659 H 0 0 0 0 0 0 4.6419 10.1777 -0.6063 H 0 0 0 0 0 0 6.3018 10.0390 -0.0612 H 0 0 0 0 0 0 5.8126 9.2636 -1.5684 H 0 0 0 0 0 0 6.2783 6.7537 1.0793 H 0 0 0 0 0 0 7.1059 8.2942 0.9618 H 0 0 0 0 0 0 5.8170 8.0865 2.1484 H 0 0 0 0 0 0 1.9761 3.5350 -0.6128 H 0 0 0 0 0 0 3.6066 3.1505 0.5122 H 0 0 0 0 0 0 5.6625 1.8045 0.7438 H 0 0 0 0 0 0 5.5222 -0.6537 1.0960 H 0 0 0 0 0 0 3.2977 -1.7665 1.2240 H 0 0 0 0 0 0 1.2213 -0.4278 0.9822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 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 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 30 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 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 28 57 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 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 35 36 1 0 0 0 35 65 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 37 67 1 0 0 0 38 68 1 0 0 0 M END > ZINC04467827 > 32.9324 > 4.51815e-05 > 1 $$$$ ZINC04468270 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.5143 2.1110 2.6766 C 0 0 0 0 0 0 4.5105 3.1213 3.1342 C 0 0 0 0 0 0 3.3587 3.5329 2.5236 C 0 0 0 0 0 0 2.7603 4.4928 3.3772 C 0 0 0 0 0 0 3.5445 4.6778 4.4807 C 0 0 0 0 0 0 4.6392 3.8289 4.3313 N 0 0 0 0 0 0 5.7137 3.7139 5.2447 C 0 0 0 0 0 0 5.4749 3.2995 6.5714 C 0 0 0 0 0 0 6.5448 3.1847 7.4807 C 0 0 0 0 0 0 7.8564 3.4864 7.0651 C 0 0 0 0 0 0 8.0972 3.9078 5.7426 C 0 0 0 0 0 0 7.0268 4.0243 4.8342 C 0 0 0 0 0 0 3.3792 5.5886 5.6610 C 0 0 0 0 0 0 1.4823 5.1681 3.1123 C 0 0 0 0 0 0 0.3526 4.7677 3.5828 N 0 0 0 0 0 0 0.3231 3.6233 4.3137 N 0 0 0 0 0 0 -0.7942 3.0781 4.8141 C 0 0 0 0 0 0 -1.8902 3.6329 4.7865 O 0 0 0 0 0 0 -0.6628 1.6771 5.4184 C 0 0 0 0 0 0 -0.2502 0.5646 4.5286 N 0 0 2 0 0 0 -0.5173 0.6327 3.0734 C 0 0 0 0 0 0 0.7811 0.8355 2.2807 C 0 0 0 0 0 0 0.5256 1.1008 0.8119 C 0 0 0 0 0 0 0.6383 0.0590 -0.1325 C 0 0 0 0 0 0 0.4031 0.3159 -1.4972 C 0 0 0 0 0 0 0.0535 1.6128 -1.9210 C 0 0 0 0 0 0 -0.0636 2.6534 -0.9792 C 0 0 0 0 0 0 0.1714 2.3981 0.3853 C 0 0 0 0 0 0 0.3085 -0.9018 5.2443 S 0 0 0 0 0 0 -0.2519 -0.9561 6.6017 O 0 0 0 0 0 0 0.0751 -1.9856 4.2794 O 0 0 0 0 0 0 2.0794 -0.6521 5.3865 C 0 0 0 0 0 0 2.9454 -1.1769 4.4060 C 0 0 0 0 0 0 4.3384 -1.0081 4.5405 C 0 0 0 0 0 0 4.8608 -0.3317 5.6609 C 0 0 0 0 0 0 3.9923 0.1821 6.6448 C 0 0 0 0 0 0 2.5977 0.0271 6.5070 C 0 0 0 0 0 0 6.5656 -0.1455 5.8341 Cl 0 0 0 0 0 0 6.3572 2.5974 2.1859 H 0 0 0 0 0 0 5.9009 1.5246 3.5093 H 0 0 0 0 0 0 5.0688 1.4171 1.9637 H 0 0 0 0 0 0 2.9841 3.1764 1.5735 H 0 0 0 0 0 0 4.4698 3.0677 6.8888 H 0 0 0 0 0 0 6.3614 2.8626 8.4954 H 0 0 0 0 0 0 8.6784 3.3953 7.7610 H 0 0 0 0 0 0 9.1029 4.1424 5.4248 H 0 0 0 0 0 0 7.2109 4.3532 3.8219 H 0 0 0 0 0 0 2.9999 5.0424 6.5242 H 0 0 0 0 0 0 4.3255 6.0534 5.9392 H 0 0 0 0 0 0 2.6753 6.3926 5.4449 H 0 0 0 0 0 0 1.5017 6.0614 2.4873 H 0 0 0 0 0 0 1.2040 3.1336 4.3802 H 0 0 0 0 0 0 -1.6259 1.4112 5.8570 H 0 0 0 0 0 0 0.0297 1.7384 6.2575 H 0 0 0 0 0 0 -1.2368 1.4175 2.8400 H 0 0 0 0 0 0 -1.0041 -0.2893 2.7516 H 0 0 0 0 0 0 1.4171 -0.0428 2.3715 H 0 0 0 0 0 0 1.3497 1.6678 2.6888 H 0 0 0 0 0 0 0.9003 -0.9406 0.1839 H 0 0 0 0 0 0 0.4872 -0.4833 -2.2195 H 0 0 0 0 0 0 -0.1301 1.8085 -2.9676 H 0 0 0 0 0 0 -0.3388 3.6470 -1.3024 H 0 0 0 0 0 0 0.0709 3.2003 1.1033 H 0 0 0 0 0 0 2.5383 -1.7194 3.5651 H 0 0 0 0 0 0 5.0080 -1.4104 3.7942 H 0 0 0 0 0 0 4.4000 0.6845 7.5096 H 0 0 0 0 0 0 1.9242 0.4005 7.2645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 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 43 1 0 0 0 9 10 1 0 0 0 9 44 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 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 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 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 28 63 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC04468270 > -1.42422 > 7.77238e-05 > 1 > 20_S_29_19_21 $$$$ ZINC04468296 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4668 5.5581 -2.9404 C 0 0 0 0 0 0 -1.7789 5.2855 -1.4836 C 0 0 0 0 0 0 -0.9925 4.3802 -0.7419 C 0 0 0 0 0 0 -1.2797 4.1423 0.6161 C 0 0 0 0 0 0 -2.3513 4.8122 1.2441 C 0 0 0 0 0 0 -3.1373 5.7159 0.4990 C 0 0 0 0 0 0 -2.8559 5.9477 -0.8607 C 0 0 0 0 0 0 -2.6668 4.5627 2.7097 C 0 0 0 0 0 0 -1.5213 4.8198 3.5687 N 0 0 0 0 0 0 -0.6724 3.8714 4.1264 C 0 0 0 0 0 0 -0.6047 2.4652 4.0665 C 0 0 0 0 0 0 0.4149 1.7959 4.7728 C 0 0 0 0 0 0 1.3517 2.5313 5.5290 C 0 0 0 0 0 0 1.2763 3.9396 5.5840 C 0 0 0 0 0 0 0.2649 4.6299 4.8834 C 0 0 0 0 0 0 0.0045 5.9806 4.7967 N 0 0 0 0 0 0 -1.0593 6.0201 3.9947 C 0 0 0 0 0 0 -1.8328 7.5221 3.4966 S 0 0 0 0 0 0 -1.0649 8.6795 4.6747 C 0 0 0 0 0 0 -1.4097 10.1263 4.3500 C 0 0 0 0 0 0 -2.0388 10.8090 5.1572 O 0 0 0 0 0 0 -0.9939 10.5578 3.1516 N 0 0 0 0 0 0 -1.2544 11.7740 2.6129 N 0 0 0 0 0 0 -0.9120 12.0089 1.3877 C 0 0 0 0 0 0 -0.3816 11.0202 0.4142 C 0 0 0 0 0 0 -0.9337 9.7182 0.3243 C 0 0 0 0 0 0 -0.4088 8.7710 -0.5720 C 0 0 0 0 0 0 0.6579 9.1237 -1.4142 C 0 0 0 0 0 0 1.1886 10.4257 -1.3658 C 0 0 0 0 0 0 0.6709 11.3898 -0.4626 C 0 0 0 0 0 0 1.1598 12.6764 -0.3840 O 0 0 0 0 0 0 2.0240 13.1414 -1.4221 C 0 0 0 0 0 0 2.2400 14.6558 -1.3478 C 0 0 0 0 0 0 1.3372 15.3566 -0.8385 O 0 0 0 0 0 0 -2.1751 5.0342 -3.5823 H 0 0 0 0 0 0 -1.5345 6.6259 -3.1520 H 0 0 0 0 0 0 -0.4599 5.2288 -3.1980 H 0 0 0 0 0 0 -0.1636 3.8678 -1.2084 H 0 0 0 0 0 0 -0.6680 3.4492 1.1751 H 0 0 0 0 0 0 -3.9567 6.2420 0.9675 H 0 0 0 0 0 0 -3.4616 6.6473 -1.4192 H 0 0 0 0 0 0 -2.9875 3.5287 2.8352 H 0 0 0 0 0 0 -3.5001 5.1857 3.0379 H 0 0 0 0 0 0 -1.3215 1.9072 3.4837 H 0 0 0 0 0 0 0.4821 0.7165 4.7353 H 0 0 0 0 0 0 2.1335 2.0142 6.0688 H 0 0 0 0 0 0 1.9920 4.5067 6.1595 H 0 0 0 0 0 0 -1.3892 8.4377 5.6870 H 0 0 0 0 0 0 0.0205 8.5810 4.6494 H 0 0 0 0 0 0 -0.4855 9.9264 2.5499 H 0 0 0 0 0 0 -1.0049 13.0359 1.0293 H 0 0 0 0 0 0 -1.7731 9.4359 0.9434 H 0 0 0 0 0 0 -0.8252 7.7760 -0.6115 H 0 0 0 0 0 0 1.0663 8.4002 -2.1043 H 0 0 0 0 0 0 2.0046 10.6652 -2.0304 H 0 0 0 0 0 0 2.9930 12.6464 -1.3502 H 0 0 0 0 0 0 1.5997 12.9275 -2.4035 H 0 0 0 0 0 0 3.3037 15.0914 -1.8419 O 0 5 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 8 1 0 0 0 6 7 1 0 0 0 6 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 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 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 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 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 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 29 55 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC04468296 > 18.6595 > 0.000115221 > 1 $$$$ ZINC04468305 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2772 9.9313 -1.3473 C 0 0 0 0 0 0 -0.0025 11.1404 -2.0083 C 0 0 0 0 0 0 0.2546 12.3069 -1.2639 C 0 0 0 0 0 0 0.2475 12.2800 0.1543 C 0 0 0 0 0 0 0.0005 11.0528 0.8188 C 0 0 0 0 0 0 -0.2798 9.8923 0.0585 C 0 0 0 0 0 0 -0.0120 10.9991 2.3000 C 0 0 0 0 0 0 0.5356 10.0860 3.0330 N 0 0 0 0 0 0 1.3771 9.1901 2.4604 N 0 0 0 0 0 0 1.8852 8.1138 3.0761 C 0 0 0 0 0 0 1.6062 7.7796 4.2261 O 0 0 0 0 0 0 2.7884 7.2279 2.2261 C 0 0 0 0 0 0 1.8186 6.1997 1.0874 S 0 0 0 0 0 0 1.0951 5.1700 2.3189 C 0 0 0 0 0 0 1.8000 4.2054 2.9055 N 0 0 0 0 0 0 0.8874 3.6746 3.7921 C 0 0 0 0 0 0 1.0258 2.6155 4.7146 C 0 0 0 0 0 0 -0.0575 2.2341 5.5349 C 0 0 0 0 0 0 -1.2934 2.9081 5.4426 C 0 0 0 0 0 0 -1.4545 3.9667 4.5262 C 0 0 0 0 0 0 -0.3693 4.3396 3.7081 C 0 0 0 0 0 0 -0.1912 5.3040 2.7232 N 0 0 0 0 0 0 -1.1854 6.2551 2.2563 C 0 0 0 0 0 0 -1.9275 5.7206 1.0434 C 0 0 0 0 0 0 -1.5307 6.0972 -0.2574 C 0 0 0 0 0 0 -2.2173 5.5967 -1.3808 C 0 0 0 0 0 0 -3.3028 4.7169 -1.2092 C 0 0 0 0 0 0 -3.7014 4.3376 0.0867 C 0 0 0 0 0 0 -3.0154 4.8379 1.2108 C 0 0 0 0 0 0 -4.1419 4.1018 -2.5850 Cl 0 0 0 0 0 0 0.4880 13.3947 0.9270 O 0 0 0 0 0 0 0.4867 14.6760 0.2969 C 0 0 0 0 0 0 0.4980 15.8102 1.3257 C 0 0 0 0 0 0 0.0163 15.5835 2.4580 O 0 0 0 0 0 0 -0.4931 9.0387 -1.9164 H 0 0 0 0 0 0 0.0018 11.1810 -3.0878 H 0 0 0 0 0 0 0.4575 13.2196 -1.8034 H 0 0 0 0 0 0 -0.5163 8.9661 0.5583 H 0 0 0 0 0 0 -0.5309 11.8133 2.8096 H 0 0 0 0 0 0 1.6220 9.3880 1.5009 H 0 0 0 0 0 0 3.3892 6.5889 2.8747 H 0 0 0 0 0 0 3.4816 7.8471 1.6575 H 0 0 0 0 0 0 1.9752 2.1082 4.7851 H 0 0 0 0 0 0 0.0629 1.4252 6.2424 H 0 0 0 0 0 0 -2.1161 2.6152 6.0814 H 0 0 0 0 0 0 -2.3938 4.4926 4.4595 H 0 0 0 0 0 0 -1.8880 6.4620 3.0641 H 0 0 0 0 0 0 -0.7057 7.2053 2.0285 H 0 0 0 0 0 0 -0.6942 6.7648 -0.4011 H 0 0 0 0 0 0 -1.9104 5.8845 -2.3754 H 0 0 0 0 0 0 -4.5330 3.6611 0.2165 H 0 0 0 0 0 0 -3.3255 4.5381 2.2007 H 0 0 0 0 0 0 1.3625 14.7781 -0.3448 H 0 0 0 0 0 0 -0.4064 14.8052 -0.3152 H 0 0 0 0 0 0 0.9677 16.9046 0.9430 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 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 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 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 12 41 1 0 0 0 12 42 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 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 24 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 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC04468305 > 14.933 > 0.000120436 > 1 $$$$ ZINC04468317 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.2112 1.7622 -7.3055 C 0 0 0 0 0 0 -3.8256 1.5417 -7.4272 C 0 0 0 0 0 0 -3.0425 1.3225 -6.2772 C 0 0 0 0 0 0 -3.6401 1.3330 -4.9984 C 0 0 0 0 0 0 -5.0321 1.5375 -4.8827 C 0 0 0 0 0 0 -5.8144 1.7566 -6.0329 C 0 0 0 0 0 0 -2.8683 1.1113 -3.8607 N 0 0 0 0 0 0 -2.3804 2.1597 -3.2752 C 0 0 0 0 0 0 -1.6061 2.0722 -2.1193 N 0 0 0 0 0 0 -1.0925 3.2183 -1.6227 C 0 0 0 0 0 0 -0.2916 3.2393 -0.6881 O 0 0 0 0 0 0 -1.5550 4.3945 -2.3489 C 0 0 0 0 0 0 -1.2881 5.6771 -2.0303 C 0 0 0 0 0 0 -0.6001 6.2371 -0.9074 C 0 0 0 0 0 0 0.5840 6.9200 -0.8774 C 0 0 0 0 0 0 0.8420 7.2927 0.4682 C 0 0 0 0 0 0 -0.2090 6.8542 1.2207 C 0 0 0 0 0 0 -1.1209 6.2180 0.3909 N 0 0 0 0 0 0 -2.3596 5.6904 0.8509 C 0 0 0 0 0 0 -2.4285 5.0282 2.0979 C 0 0 0 0 0 0 -3.6708 4.6093 2.6187 C 0 0 0 0 0 0 -4.8576 4.8027 1.8822 C 0 0 0 0 0 0 -4.7838 5.4290 0.6188 C 0 0 0 0 0 0 -3.5503 5.8892 0.1167 C 0 0 0 0 0 0 -6.1662 4.4094 2.4311 N 0 3 0 0 0 0 -6.4127 4.7224 3.5912 O 0 0 0 0 0 0 -6.9899 3.9484 1.6427 O 0 5 0 0 0 0 -2.5140 3.9037 -3.7295 S 0 0 0 0 0 0 -1.5013 0.7962 -1.3811 C 0 0 0 0 0 0 -2.1300 0.8650 0.0014 C 0 0 0 0 0 0 -1.3385 0.7231 1.1600 C 0 0 0 0 0 0 -1.9243 0.8572 2.4340 C 0 0 0 0 0 0 -3.3016 1.1366 2.5641 C 0 0 0 0 0 0 -4.0927 1.2532 1.4007 C 0 0 0 0 0 0 -3.5124 1.1172 0.1258 C 0 0 0 0 0 0 -3.9130 1.3453 3.9209 C 0 0 0 0 0 0 -5.0970 1.7446 3.9791 O 0 0 0 0 0 0 -5.8128 1.9274 -8.1875 H 0 0 0 0 0 0 -3.3627 1.5357 -8.4031 H 0 0 0 0 0 0 -1.9814 1.1458 -6.3786 H 0 0 0 0 0 0 -5.5038 1.5261 -3.9099 H 0 0 0 0 0 0 -6.8786 1.9153 -5.9363 H 0 0 0 0 0 0 -1.7049 6.4259 -2.6862 H 0 0 0 0 0 0 1.2115 7.1138 -1.7346 H 0 0 0 0 0 0 1.7008 7.8278 0.8459 H 0 0 0 0 0 0 -0.4011 6.9478 2.2801 H 0 0 0 0 0 0 -1.5327 4.8459 2.6733 H 0 0 0 0 0 0 -3.7225 4.1198 3.5827 H 0 0 0 0 0 0 -5.6911 5.5886 0.0556 H 0 0 0 0 0 0 -3.5302 6.4160 -0.8240 H 0 0 0 0 0 0 -1.9373 -0.0587 -1.8975 H 0 0 0 0 0 0 -0.4423 0.5549 -1.2789 H 0 0 0 0 0 0 -0.2765 0.5452 1.0835 H 0 0 0 0 0 0 -1.3207 0.7736 3.3265 H 0 0 0 0 0 0 -5.1483 1.4638 1.5027 H 0 0 0 0 0 0 -4.1331 1.2236 -0.7507 H 0 0 0 0 0 0 -3.2054 1.1697 4.9372 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 28 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 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 43 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 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 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 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 3 25 1 27 -1 57 -1 M END > ZINC04468317 > 24.0036 > 0.000122885 > 1 $$$$ ZINC04468346 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 3.2968 0.0057 4.7738 C 0 0 0 0 0 0 3.0894 0.0405 3.2497 C 0 0 1 0 0 0 3.7699 -0.6952 2.8200 H 0 0 0 0 0 0 1.6593 -0.4111 2.8926 C 0 0 0 0 0 0 1.2178 -1.4546 3.3733 O 0 0 0 0 0 0 0.9429 0.3711 2.0706 N 0 0 0 0 0 0 -0.3627 0.1687 1.7562 N 0 0 0 0 0 0 -0.9477 0.9488 0.9122 C 0 0 0 0 0 0 -0.2940 1.9844 0.0858 C 0 0 0 0 0 0 0.8103 1.6451 -0.7264 C 0 0 0 0 0 0 1.4240 2.6089 -1.5459 C 0 0 0 0 0 0 0.9423 3.9378 -1.5616 C 0 0 0 0 0 0 -0.1614 4.2717 -0.7533 C 0 0 0 0 0 0 -0.7998 3.3073 0.0679 C 0 0 0 0 0 0 -1.8924 3.5951 0.8632 O 0 0 0 0 0 0 -2.4077 4.9187 0.8599 C 0 0 0 0 0 0 1.4880 4.9506 -2.3187 O 0 0 0 0 0 0 2.5213 4.6191 -3.2352 C 0 0 0 0 0 0 3.5562 1.6938 2.6149 S 0 0 0 0 0 0 4.0264 1.2864 0.9624 C 0 0 0 0 0 0 3.7508 0.1402 0.3295 N 0 0 0 0 0 0 4.2692 0.2674 -0.9537 N 0 0 0 0 0 0 4.8309 1.4807 -1.0009 C 0 0 0 0 0 0 4.6903 2.1316 0.1611 N 0 0 0 0 0 0 5.1225 3.4380 0.4613 C 0 0 0 0 0 0 4.2260 4.5208 0.3464 C 0 0 0 0 0 0 4.6658 5.8293 0.6232 C 0 0 0 0 0 0 5.9995 6.0562 1.0161 C 0 0 0 0 0 0 6.8947 4.9744 1.1326 C 0 0 0 0 0 0 6.4580 3.6645 0.8542 C 0 0 0 0 0 0 5.4679 2.0651 -2.2227 C 0 0 0 0 0 0 4.6992 1.7488 -3.4138 N 0 0 0 0 0 0 4.7606 2.3020 -4.6415 C 0 0 0 0 0 0 5.7506 3.2653 -4.9388 C 0 0 0 0 0 0 5.8124 3.8597 -6.2119 C 0 0 0 0 0 0 4.8827 3.5007 -7.2033 C 0 0 0 0 0 0 3.8862 2.5449 -6.9235 C 0 0 0 0 0 0 3.8177 1.9375 -5.6408 C 0 0 0 0 0 0 2.7947 0.9884 -5.3909 C 0 0 0 0 0 0 1.8674 0.6500 -6.3951 C 0 0 0 0 0 0 1.9479 1.2542 -7.6626 C 0 0 0 0 0 0 2.9555 2.2001 -7.9259 C 0 0 0 0 0 0 3.0932 -0.9860 5.1808 H 0 0 0 0 0 0 4.3234 0.2601 5.0357 H 0 0 0 0 0 0 2.6366 0.7117 5.2786 H 0 0 0 0 0 0 1.3670 1.2075 1.6997 H 0 0 0 0 0 0 -2.0267 0.8441 0.7948 H 0 0 0 0 0 0 1.1841 0.6297 -0.7351 H 0 0 0 0 0 0 2.2605 2.3012 -2.1544 H 0 0 0 0 0 0 -0.5069 5.2928 -0.7919 H 0 0 0 0 0 0 -1.6659 5.6368 1.2123 H 0 0 0 0 0 0 -3.2625 4.9725 1.5341 H 0 0 0 0 0 0 -2.7532 5.2106 -0.1327 H 0 0 0 0 0 0 3.4143 4.2742 -2.7141 H 0 0 0 0 0 0 2.1982 3.8570 -3.9457 H 0 0 0 0 0 0 2.7975 5.5045 -3.8073 H 0 0 0 0 0 0 3.2013 4.3552 0.0473 H 0 0 0 0 0 0 3.9781 6.6584 0.5358 H 0 0 0 0 0 0 6.3351 7.0610 1.2317 H 0 0 0 0 0 0 7.9162 5.1500 1.4382 H 0 0 0 0 0 0 7.1484 2.8381 0.9473 H 0 0 0 0 0 0 5.5534 3.1465 -2.1153 H 0 0 0 0 0 0 6.4766 1.6618 -2.3195 H 0 0 0 0 0 0 4.1140 0.9301 -3.2962 H 0 0 0 0 0 0 6.4812 3.5589 -4.2008 H 0 0 0 0 0 0 6.5763 4.5919 -6.4289 H 0 0 0 0 0 0 4.9379 3.9628 -8.1785 H 0 0 0 0 0 0 2.7013 0.5071 -4.4297 H 0 0 0 0 0 0 1.0930 -0.0757 -6.1914 H 0 0 0 0 0 0 1.2364 0.9928 -8.4326 H 0 0 0 0 0 0 3.0084 2.6606 -8.9018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 18 56 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 23 31 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 2 0 0 0 36 67 1 0 0 0 37 42 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 40 41 1 0 0 0 40 69 1 0 0 0 41 42 2 0 0 0 41 70 1 0 0 0 42 71 1 0 0 0 M END > ZINC04468346 > 2_S_19_4_1_3 > 31.9427 > 7.94689e-05 > 1 > 2_S_19_4_1_3 $$$$ ZINC04468432 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 5.0001 0.7638 -8.7025 C 0 0 0 0 0 0 5.2667 1.4577 -7.3522 C 0 0 0 0 0 0 5.1909 2.9823 -7.5853 C 0 0 0 0 0 0 6.6954 1.1260 -6.8784 C 0 0 0 0 0 0 4.2505 0.9594 -6.3089 C 0 0 0 0 0 0 4.1974 -0.4181 -5.9898 C 0 0 0 0 0 0 3.2769 -0.9094 -5.0441 C 0 0 0 0 0 0 2.3841 -0.0334 -4.3953 C 0 0 0 0 0 0 2.4369 1.3434 -4.6971 C 0 0 0 0 0 0 3.3557 1.8341 -5.6446 C 0 0 0 0 0 0 1.4220 -0.5627 -3.4275 C 0 0 0 0 0 0 1.7543 -1.4773 -2.5047 N 0 0 0 0 0 0 0.6078 -1.7330 -1.7652 N 0 0 0 0 0 0 -0.3486 -0.9633 -2.2922 C 0 0 0 0 0 0 0.1166 -0.2428 -3.3244 N 0 0 0 0 0 0 -0.6109 0.6447 -4.1521 C 0 0 0 0 0 0 -0.7119 0.3864 -5.5354 C 0 0 0 0 0 0 -1.3659 1.3034 -6.3791 C 0 0 0 0 0 0 -1.9303 2.4856 -5.8616 C 0 0 0 0 0 0 -1.8531 2.7250 -4.4671 C 0 0 0 0 0 0 -1.1961 1.8127 -3.6191 C 0 0 0 0 0 0 -2.5178 3.3414 -6.7672 O 0 0 0 0 0 0 -3.0023 4.5886 -6.2832 C 0 0 0 0 0 0 -2.0109 -0.9169 -1.7186 S 0 0 0 0 0 0 -1.6603 -0.9796 0.0745 C 0 0 0 0 0 0 -2.6627 -0.2276 0.9489 C 0 0 0 0 0 0 -2.6724 -0.4204 2.1641 O 0 0 0 0 0 0 -3.4857 0.6201 0.3189 N 0 0 0 0 0 0 -4.3325 1.4979 0.9104 N 0 0 0 0 0 0 -5.1285 2.1737 0.1490 C 0 0 0 0 0 0 -5.3621 1.8952 -1.2906 C 0 0 0 0 0 0 -5.8055 0.5887 -1.6181 C 0 0 0 0 0 0 -6.0173 0.1975 -2.9513 C 0 0 0 0 0 0 -5.7986 1.1193 -3.9857 C 0 0 0 0 0 0 -5.3790 2.4250 -3.6759 C 0 0 0 0 0 0 -5.1567 2.8431 -2.3410 C 0 0 0 0 0 0 -4.6938 4.2686 -2.1211 C 0 0 0 0 0 0 -4.7992 4.8054 -0.9988 O 0 0 0 0 0 0 3.9866 0.9653 -9.0520 H 0 0 0 0 0 0 5.6881 1.1122 -9.4731 H 0 0 0 0 0 0 5.1127 -0.3183 -8.6387 H 0 0 0 0 0 0 5.4001 3.5405 -6.6719 H 0 0 0 0 0 0 5.9193 3.3067 -8.3290 H 0 0 0 0 0 0 4.2086 3.2856 -7.9498 H 0 0 0 0 0 0 6.8530 0.0536 -6.7654 H 0 0 0 0 0 0 7.4440 1.4870 -7.5841 H 0 0 0 0 0 0 6.9043 1.5885 -5.9129 H 0 0 0 0 0 0 4.8664 -1.1156 -6.4706 H 0 0 0 0 0 0 3.2525 -1.9650 -4.8135 H 0 0 0 0 0 0 1.7688 2.0341 -4.2025 H 0 0 0 0 0 0 3.3479 2.8949 -5.8410 H 0 0 0 0 0 0 -0.2693 -0.5028 -5.9595 H 0 0 0 0 0 0 -1.4256 1.1097 -7.4394 H 0 0 0 0 0 0 -2.2896 3.6076 -4.0202 H 0 0 0 0 0 0 -1.1413 2.0306 -2.5619 H 0 0 0 0 0 0 -3.8549 4.4542 -5.6209 H 0 0 0 0 0 0 -2.2289 5.1529 -5.7602 H 0 0 0 0 0 0 -3.3383 5.1955 -7.1232 H 0 0 0 0 0 0 -1.6033 -2.0202 0.3936 H 0 0 0 0 0 0 -0.6855 -0.5337 0.2735 H 0 0 0 0 0 0 -3.4474 0.6811 -0.6907 H 0 0 0 0 0 0 -5.6788 3.0062 0.5894 H 0 0 0 0 0 0 -5.9748 -0.1305 -0.8292 H 0 0 0 0 0 0 -6.3445 -0.8062 -3.1776 H 0 0 0 0 0 0 -5.9543 0.8356 -5.0159 H 0 0 0 0 0 0 -5.2255 3.1306 -4.4779 H 0 0 0 0 0 0 -4.2185 4.8906 -3.0982 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 35 36 1 0 0 0 35 66 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC04468432 > 17.1222 > 7.35403e-05 > 1 $$$$ ZINC04468443 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.0297 4.4845 -3.1438 C 0 0 0 0 0 0 -2.8973 3.4940 -2.8699 C 0 0 0 0 0 0 -2.6865 3.4360 -1.4666 O 0 0 0 0 0 0 -1.6959 2.6084 -0.9862 C 0 0 0 0 0 0 -1.4901 2.6101 0.4074 C 0 0 0 0 0 0 -0.5162 1.7827 0.9960 C 0 0 0 0 0 0 0.2853 0.9563 0.1841 C 0 0 0 0 0 0 0.0946 0.9480 -1.2123 C 0 0 0 0 0 0 -0.8936 1.7656 -1.7954 C 0 0 0 0 0 0 1.2821 0.1476 0.7663 N 0 0 0 0 0 0 2.5779 0.4594 0.9562 C 0 0 0 0 0 0 3.2338 -0.5808 1.4896 N 0 0 0 0 0 0 2.3062 -1.6039 1.6414 N 0 0 0 0 0 0 1.1528 -1.1207 1.1793 C 0 0 0 0 0 0 -0.3367 -2.0536 1.0820 S 0 0 0 0 0 0 -0.6345 -2.1799 2.8724 C 0 0 0 0 0 0 -1.3663 -0.9592 3.4218 C 0 0 0 0 0 0 -0.9679 -0.3968 4.4383 O 0 0 0 0 0 0 -2.4306 -0.5537 2.7174 N 0 0 0 0 0 0 -3.2290 0.4932 3.0408 N 0 0 0 0 0 0 -4.0405 0.9382 2.1465 C 0 0 0 0 0 0 -4.1731 0.4552 0.7830 C 0 0 0 0 0 0 -4.9068 1.1584 -0.1019 C 0 0 0 0 0 0 -5.0889 0.8237 -1.5326 C 0 0 0 0 0 0 -4.1667 -0.0458 -2.1667 C 0 0 0 0 0 0 -4.2863 -0.3676 -3.5307 C 0 0 0 0 0 0 -5.3368 0.1734 -4.2889 C 0 0 0 0 0 0 -6.2695 1.0266 -3.6731 C 0 0 0 0 0 0 -6.1700 1.3496 -2.3001 C 0 0 0 0 0 0 -7.2017 2.2332 -1.7223 N 0 3 0 0 0 0 -7.6960 1.9347 -0.6398 O 0 0 0 0 0 0 -7.5418 3.2098 -2.3824 O 0 5 0 0 0 0 3.2339 1.7179 0.6082 C 0 0 0 0 0 0 2.7169 2.9578 1.0437 C 0 0 0 0 0 0 3.3577 4.1604 0.6858 C 0 0 0 0 0 0 4.5225 4.1297 -0.1049 C 0 0 0 0 0 0 5.0494 2.8961 -0.5334 C 0 0 0 0 0 0 4.4073 1.6942 -0.1757 C 0 0 0 0 0 0 -4.2417 4.5517 -4.2108 H 0 0 0 0 0 0 -4.9462 4.1809 -2.6389 H 0 0 0 0 0 0 -3.7694 5.4820 -2.7894 H 0 0 0 0 0 0 -1.9897 3.8228 -3.3786 H 0 0 0 0 0 0 -3.1696 2.5121 -3.2584 H 0 0 0 0 0 0 -2.0967 3.2484 1.0330 H 0 0 0 0 0 0 -0.3852 1.7919 2.0697 H 0 0 0 0 0 0 0.7061 0.3166 -1.8409 H 0 0 0 0 0 0 -1.0145 1.7305 -2.8671 H 0 0 0 0 0 0 -1.2443 -3.0615 3.0676 H 0 0 0 0 0 0 0.3053 -2.3244 3.4073 H 0 0 0 0 0 0 -2.6427 -1.0127 1.8436 H 0 0 0 0 0 0 -4.6979 1.7740 2.3914 H 0 0 0 0 0 0 -3.6823 -0.4567 0.4864 H 0 0 0 0 0 0 -5.3824 2.0704 0.2330 H 0 0 0 0 0 0 -3.3291 -0.4559 -1.6235 H 0 0 0 0 0 0 -3.5653 -1.0249 -3.9961 H 0 0 0 0 0 0 -5.4309 -0.0681 -5.3382 H 0 0 0 0 0 0 -7.0828 1.4352 -4.2559 H 0 0 0 0 0 0 1.8340 2.9918 1.6636 H 0 0 0 0 0 0 2.9583 5.1062 1.0229 H 0 0 0 0 0 0 5.0162 5.0519 -0.3765 H 0 0 0 0 0 0 5.9480 2.8704 -1.1330 H 0 0 0 0 0 0 4.8154 0.7472 -0.5003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 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 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 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC04468443 > 31.9879 > 0.000115221 > 1 $$$$ ZINC04468542 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.8381 5.5535 -0.2445 C 0 0 0 0 0 0 0.2092 4.4270 -0.1431 C 0 0 0 0 0 0 0.6848 4.3593 1.3244 C 0 0 0 0 0 0 1.4293 4.7819 -1.0155 C 0 0 0 0 0 0 -0.4079 3.1053 -0.6356 C 0 0 0 0 0 0 -0.8925 3.0153 -1.9619 C 0 0 0 0 0 0 -1.4644 1.8236 -2.4468 C 0 0 0 0 0 0 -1.5678 0.6924 -1.6138 C 0 0 0 0 0 0 -1.0795 0.7673 -0.2928 C 0 0 0 0 0 0 -0.5086 1.9600 0.1923 C 0 0 0 0 0 0 -2.1802 -0.5323 -2.1281 C 0 0 0 0 0 0 -1.8922 -1.0334 -3.3375 N 0 0 0 0 0 0 -2.6520 -2.1855 -3.4855 N 0 0 0 0 0 0 -3.3596 -2.3024 -2.3617 C 0 0 0 0 0 0 -3.0927 -1.3047 -1.5048 N 0 0 0 0 0 0 -3.6833 -1.0818 -0.2394 C 0 0 0 0 0 0 -3.5480 -2.0389 0.7900 C 0 0 0 0 0 0 -4.1196 -1.8012 2.0548 C 0 0 0 0 0 0 -4.8161 -0.6025 2.3000 C 0 0 0 0 0 0 -4.9522 0.3551 1.2765 C 0 0 0 0 0 0 -4.3941 0.1134 0.0065 C 0 0 0 0 0 0 -4.5113 -3.6012 -2.0584 S 0 0 0 0 0 0 -5.6530 -3.2010 -3.4175 C 0 0 0 0 0 0 -6.4651 -1.9324 -3.1616 C 0 0 0 0 0 0 -6.6550 -1.1258 -4.0683 O 0 0 0 0 0 0 -6.9472 -1.7751 -1.9211 N 0 0 0 0 0 0 -7.7532 -0.7566 -1.5319 N 0 0 0 0 0 0 -8.1416 -0.7137 -0.3065 C 0 0 0 0 0 0 -7.7761 -1.6326 0.7543 C 0 0 0 0 0 0 -8.2868 -1.4739 1.9890 C 0 0 0 0 0 0 -8.0083 -2.2710 3.1391 C 0 0 0 0 0 0 -8.4509 -2.2202 4.4317 C 0 0 0 0 0 0 -7.8048 -3.2831 5.1225 C 0 0 0 0 0 0 -7.0143 -3.9061 4.1995 C 0 0 0 0 0 0 -7.1263 -3.3004 2.9866 O 0 0 0 0 0 0 -1.7236 5.3204 0.3478 H 0 0 0 0 0 0 -0.4406 6.5016 0.1190 H 0 0 0 0 0 0 -1.1672 5.7186 -1.2703 H 0 0 0 0 0 0 1.4551 3.5997 1.4637 H 0 0 0 0 0 0 1.1150 5.3086 1.6451 H 0 0 0 0 0 0 -0.1381 4.1379 2.0051 H 0 0 0 0 0 0 1.1597 4.9259 -2.0617 H 0 0 0 0 0 0 1.9064 5.7030 -0.6794 H 0 0 0 0 0 0 2.1802 3.9916 -0.9797 H 0 0 0 0 0 0 -0.8285 3.8647 -2.6254 H 0 0 0 0 0 0 -1.8273 1.7751 -3.4641 H 0 0 0 0 0 0 -1.1401 -0.0936 0.3567 H 0 0 0 0 0 0 -0.1524 1.9655 1.2104 H 0 0 0 0 0 0 -3.0072 -2.9581 0.6141 H 0 0 0 0 0 0 -4.0259 -2.5387 2.8389 H 0 0 0 0 0 0 -5.2570 -0.4250 3.2708 H 0 0 0 0 0 0 -5.4907 1.2729 1.4629 H 0 0 0 0 0 0 -4.5062 0.8526 -0.7746 H 0 0 0 0 0 0 -5.0982 -3.0992 -4.3512 H 0 0 0 0 0 0 -6.3457 -4.0309 -3.5534 H 0 0 0 0 0 0 -6.7265 -2.4583 -1.2102 H 0 0 0 0 0 0 -8.8099 0.0884 0.0098 H 0 0 0 0 0 0 -7.0838 -2.4403 0.5716 H 0 0 0 0 0 0 -8.9805 -0.6646 2.1714 H 0 0 0 0 0 0 -9.1545 -1.5051 4.8320 H 0 0 0 0 0 0 -7.9066 -3.5587 6.1622 H 0 0 0 0 0 0 -6.3430 -4.7523 4.2324 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 4 1 0 0 0 2 5 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 14 22 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 49 1 0 0 0 18 19 1 0 0 0 18 50 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 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 M END > ZINC04468542 > 3.95411 > 0.000127666 > 1 $$$$ ZINC04468582 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -6.4573 7.6575 4.5172 C 0 0 0 0 0 0 -5.2323 7.5337 3.6358 C 0 0 0 0 0 0 -4.6685 6.2673 3.3812 C 0 0 0 0 0 0 -3.5284 6.1523 2.5633 C 0 0 0 0 0 0 -2.9447 7.2986 1.9856 C 0 0 0 0 0 0 -3.5065 8.5671 2.2509 C 0 0 0 0 0 0 -4.6455 8.6840 3.0708 C 0 0 0 0 0 0 -1.7111 7.1530 1.1062 C 0 0 0 0 0 0 -1.8432 7.8729 -0.1513 N 0 0 0 0 0 0 -2.4513 7.3594 -1.2908 C 0 0 0 0 0 0 -2.4196 8.3065 -2.2828 C 0 0 0 0 0 0 -1.7361 9.4549 -1.7648 C 0 0 0 0 0 0 -1.3827 9.1593 -0.4137 C 0 0 0 0 0 0 -0.6964 10.0930 0.3874 C 0 0 0 0 0 0 -0.3445 11.3469 -0.1441 C 0 0 0 0 0 0 -0.6803 11.6608 -1.4740 C 0 0 0 0 0 0 -1.3679 10.7251 -2.2733 C 0 0 0 0 0 0 -2.9120 8.2033 -3.6701 C 0 0 0 0 0 0 -3.8901 7.4859 -4.1062 N 0 0 0 0 0 0 -4.6841 6.8009 -3.2495 N 0 0 0 0 0 0 -5.6134 5.9129 -3.6453 C 0 0 0 0 0 0 -5.8698 5.6834 -4.8267 O 0 0 0 0 0 0 -6.3722 5.1519 -2.5578 C 0 0 0 0 0 0 -5.3672 4.4159 -1.7358 C 0 0 0 0 0 0 -4.9189 4.8964 -0.5709 N 0 0 0 0 0 0 -3.9144 4.1125 -0.0328 N 0 0 0 0 0 0 -3.6373 3.0505 -0.7969 C 0 0 0 0 0 0 -4.6340 2.8917 -2.2335 S 0 0 0 0 0 0 -2.6448 2.1003 -0.4697 N 0 0 0 0 0 0 -1.6077 2.2413 0.3694 C 0 0 0 0 0 0 -1.2616 3.2988 0.8944 O 0 0 0 0 0 0 -0.7735 1.0030 0.5298 C 0 0 0 0 0 0 -1.3700 -0.2794 0.5814 C 0 0 0 0 0 0 -0.5727 -1.4299 0.7406 C 0 0 0 0 0 0 0.8267 -1.3111 0.8586 C 0 0 0 0 0 0 1.4242 -0.0352 0.8282 C 0 0 0 0 0 0 0.6269 1.1150 0.6700 C 0 0 0 0 0 0 1.6838 -2.5472 1.0362 C 0 0 0 0 0 0 -6.1596 7.7671 5.5601 H 0 0 0 0 0 0 -7.0539 8.5255 4.2358 H 0 0 0 0 0 0 -7.0887 6.7728 4.4301 H 0 0 0 0 0 0 -5.1060 5.3769 3.8082 H 0 0 0 0 0 0 -3.1071 5.1750 2.3727 H 0 0 0 0 0 0 -3.0708 9.4584 1.8253 H 0 0 0 0 0 0 -5.0651 9.6608 3.2623 H 0 0 0 0 0 0 -1.5259 6.1001 0.8864 H 0 0 0 0 0 0 -0.8360 7.5164 1.6450 H 0 0 0 0 0 0 -2.8352 6.3500 -1.2841 H 0 0 0 0 0 0 -0.4434 9.8487 1.4079 H 0 0 0 0 0 0 0.1817 12.0675 0.4670 H 0 0 0 0 0 0 -0.4106 12.6252 -1.8825 H 0 0 0 0 0 0 -1.6213 10.9842 -3.2901 H 0 0 0 0 0 0 -2.3842 8.8089 -4.4076 H 0 0 0 0 0 0 -4.5143 6.9689 -2.2661 H 0 0 0 0 0 0 -7.0719 4.4452 -3.0040 H 0 0 0 0 0 0 -6.9393 5.8448 -1.9358 H 0 0 0 0 0 0 -2.6978 1.2161 -0.9453 H 0 0 0 0 0 0 -2.4423 -0.3944 0.5175 H 0 0 0 0 0 0 -1.0399 -2.4036 0.7815 H 0 0 0 0 0 0 2.4949 0.0692 0.9318 H 0 0 0 0 0 0 1.0928 2.0909 0.6558 H 0 0 0 0 0 0 1.8092 -2.7682 2.0964 H 0 0 0 0 0 0 1.2262 -3.4126 0.5560 H 0 0 0 0 0 0 2.6711 -2.4025 0.5965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 48 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 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 38 1 0 0 0 36 37 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M END > ZINC04468582 > 4.29145 > 9.61344e-05 > 1 $$$$ ZINC04468605 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -8.0152 -8.1179 0.6885 C 0 0 0 0 0 0 -6.8362 -8.2337 -0.0943 O 0 0 0 0 0 0 -5.8686 -7.2579 0.0309 C 0 0 0 0 0 0 -6.0472 -6.0679 0.7759 C 0 0 0 0 0 0 -5.0157 -5.1113 0.8656 C 0 0 0 0 0 0 -3.7878 -5.3516 0.2152 C 0 0 0 0 0 0 -3.5920 -6.5246 -0.5507 C 0 0 0 0 0 0 -4.6396 -7.4684 -0.6363 C 0 0 0 0 0 0 -4.4443 -8.6142 -1.3627 O 0 0 0 0 0 0 -4.9825 -8.5447 -2.6716 C 0 0 0 0 0 0 -2.4273 -6.8058 -1.2353 O 0 0 0 0 0 0 -1.3927 -5.8334 -1.2375 C 0 0 0 0 0 0 -5.2438 -3.8819 1.6258 C 0 0 0 0 0 0 -5.8999 -3.8629 2.7944 N 0 0 0 0 0 0 -5.9564 -2.5367 3.2027 N 0 0 0 0 0 0 -5.3381 -1.8343 2.2527 C 0 0 0 0 0 0 -4.8845 -2.6313 1.2752 N 0 0 0 0 0 0 -4.2189 -2.2256 0.1004 C 0 0 0 0 0 0 -4.9190 -2.1651 -1.1228 C 0 0 0 0 0 0 -4.2467 -1.7788 -2.2986 C 0 0 0 0 0 0 -2.8759 -1.4583 -2.2543 C 0 0 0 0 0 0 -2.1759 -1.5244 -1.0344 C 0 0 0 0 0 0 -2.8462 -1.9016 0.1451 C 0 0 0 0 0 0 -5.1826 -0.0768 2.2392 S 0 0 0 0 0 0 -4.6619 0.1461 3.9707 C 0 0 0 0 0 0 -3.2149 -0.2771 4.2164 C 0 0 0 0 0 0 -2.9136 -0.8964 5.2330 O 0 0 0 0 0 0 -2.3256 0.0783 3.2784 N 0 0 0 0 0 0 -0.9907 -0.1488 3.3591 N 0 0 0 0 0 0 -0.2407 0.1960 2.3727 C 0 0 0 0 0 0 -0.6717 0.7734 1.1128 C 0 0 0 0 0 0 0.2450 1.0738 0.1718 C 0 0 0 0 0 0 -0.0374 1.6341 -1.1620 C 0 0 0 0 0 0 -1.3529 1.8687 -1.6277 C 0 0 0 0 0 0 -1.5743 2.3982 -2.9140 C 0 0 0 0 0 0 -0.4840 2.7038 -3.7490 C 0 0 0 0 0 0 0.8284 2.4782 -3.2948 C 0 0 0 0 0 0 1.0479 1.9468 -2.0090 C 0 0 0 0 0 0 -8.6365 -9.0000 0.5340 H 0 0 0 0 0 0 -7.7847 -8.0602 1.7534 H 0 0 0 0 0 0 -8.6028 -7.2466 0.3970 H 0 0 0 0 0 0 -6.9733 -5.8625 1.2914 H 0 0 0 0 0 0 -3.0004 -4.6240 0.3177 H 0 0 0 0 0 0 -4.7655 -9.4703 -3.2043 H 0 0 0 0 0 0 -6.0652 -8.4144 -2.6539 H 0 0 0 0 0 0 -4.5404 -7.7215 -3.2347 H 0 0 0 0 0 0 -1.7349 -4.8853 -1.6554 H 0 0 0 0 0 0 -1.0010 -5.6669 -0.2333 H 0 0 0 0 0 0 -0.5689 -6.1879 -1.8569 H 0 0 0 0 0 0 -5.9699 -2.4150 -1.1640 H 0 0 0 0 0 0 -4.7825 -1.7301 -3.2358 H 0 0 0 0 0 0 -2.3592 -1.1594 -3.1560 H 0 0 0 0 0 0 -1.1240 -1.2780 -1.0058 H 0 0 0 0 0 0 -2.3027 -1.9531 1.0782 H 0 0 0 0 0 0 -5.3265 -0.3976 4.6430 H 0 0 0 0 0 0 -4.7554 1.2000 4.2307 H 0 0 0 0 0 0 -2.6434 0.5727 2.4573 H 0 0 0 0 0 0 0.8371 0.0431 2.4485 H 0 0 0 0 0 0 -1.7193 0.9497 0.9349 H 0 0 0 0 0 0 1.2917 0.8919 0.3782 H 0 0 0 0 0 0 -2.2122 1.6407 -1.0168 H 0 0 0 0 0 0 -2.5835 2.5703 -3.2592 H 0 0 0 0 0 0 -0.6538 3.1119 -4.7351 H 0 0 0 0 0 0 1.6683 2.7135 -3.9325 H 0 0 0 0 0 0 2.0625 1.7804 -1.6770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 43 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 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 12 49 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 24 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 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 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 37 38 1 0 0 0 37 64 1 0 0 0 38 65 1 0 0 0 M END > ZINC04468605 > 24.6203 > 0.00010443 > 1 $$$$ ZINC04468609 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -4.6400 2.6824 -1.6895 C 0 0 0 0 0 0 -5.1808 2.8831 -0.2762 C 0 0 0 0 0 0 -4.4104 3.1842 0.7947 C 0 0 0 0 0 0 -2.9963 3.3846 0.9061 C 0 0 0 0 0 0 -2.2013 3.6854 1.9784 C 0 0 0 0 0 0 -0.8672 3.7633 1.4903 C 0 0 0 0 0 0 -0.9429 3.5039 0.1523 C 0 0 0 0 0 0 -2.2309 3.2719 -0.2166 O 0 0 0 0 0 0 -6.6116 2.7450 -0.0525 C 0 0 0 0 0 0 -7.4842 2.4632 -0.9520 N 0 0 0 0 0 0 -8.7777 2.3769 -0.5556 N 0 0 0 0 0 0 -9.8057 2.1019 -1.3718 C 0 0 0 0 0 0 -9.6748 1.8943 -2.5755 O 0 0 0 0 0 0 -11.1978 2.0430 -0.7430 C 0 0 0 0 0 0 -11.2877 2.6733 0.9704 S 0 0 0 0 0 0 -13.0176 2.4601 1.2536 C 0 0 0 0 0 0 -13.8615 1.8385 0.4273 N 0 0 0 0 0 0 -15.1015 1.8705 1.0501 N 0 0 0 0 0 0 -14.9349 2.5182 2.2114 C 0 0 0 0 0 0 -13.6482 2.8902 2.3573 N 0 0 0 0 0 0 -13.0664 3.5518 3.4612 C 0 0 0 0 0 0 -13.0038 2.9089 4.7164 C 0 0 0 0 0 0 -12.4392 3.5746 5.8215 C 0 0 0 0 0 0 -11.9355 4.8819 5.6756 C 0 0 0 0 0 0 -11.9964 5.5253 4.4240 C 0 0 0 0 0 0 -12.5619 4.8626 3.3174 C 0 0 0 0 0 0 -16.0292 2.7421 3.1563 C 0 0 0 0 0 0 -16.1965 3.9834 3.8029 C 0 0 0 0 0 0 -17.2457 4.1694 4.7210 C 0 0 0 0 0 0 -18.1508 3.1165 5.0040 C 0 0 0 0 0 0 -17.9959 1.8723 4.3497 C 0 0 0 0 0 0 -16.9336 1.6959 3.4288 C 0 0 0 0 0 0 -18.9071 0.8837 4.6593 O 0 0 0 0 0 0 -18.8419 -0.3441 3.9495 C 0 0 0 0 0 0 -19.1980 3.2299 5.8947 O 0 0 0 0 0 0 -19.4028 4.4737 6.5469 C 0 0 0 0 0 0 -3.9153 1.8680 -1.7000 H 0 0 0 0 0 0 -5.4071 2.4425 -2.4264 H 0 0 0 0 0 0 -4.1368 3.5879 -2.0291 H 0 0 0 0 0 0 -4.9022 3.3036 1.7500 H 0 0 0 0 0 0 -2.5388 3.8319 2.9937 H 0 0 0 0 0 0 0.0332 3.9810 2.0460 H 0 0 0 0 0 0 -0.2180 3.4464 -0.6471 H 0 0 0 0 0 0 -6.9168 2.9040 0.9835 H 0 0 0 0 0 0 -8.9745 2.5456 0.4206 H 0 0 0 0 0 0 -11.8806 2.6155 -1.3719 H 0 0 0 0 0 0 -11.5359 1.0065 -0.7665 H 0 0 0 0 0 0 -13.3916 1.9072 4.8377 H 0 0 0 0 0 0 -12.3941 3.0822 6.7824 H 0 0 0 0 0 0 -11.5027 5.3917 6.5250 H 0 0 0 0 0 0 -11.6100 6.5284 4.3132 H 0 0 0 0 0 0 -12.6070 5.3634 2.3606 H 0 0 0 0 0 0 -15.5226 4.8017 3.5965 H 0 0 0 0 0 0 -17.3357 5.1337 5.1961 H 0 0 0 0 0 0 -16.7873 0.7582 2.9146 H 0 0 0 0 0 0 -17.9056 -0.8682 4.1450 H 0 0 0 0 0 0 -19.6553 -0.9913 4.2773 H 0 0 0 0 0 0 -18.9553 -0.1916 2.8753 H 0 0 0 0 0 0 -20.2710 4.3964 7.2012 H 0 0 0 0 0 0 -18.5470 4.7449 7.1664 H 0 0 0 0 0 0 -19.6008 5.2720 5.8304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 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 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 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 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 32 2 0 0 0 27 28 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 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 36 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC04468609 > 27.4062 > 8.02988e-05 > 1 $$$$ ZINC04468613 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -1.0191 2.9983 -4.1871 C 0 0 0 0 0 0 -0.6052 1.9426 -5.2313 C 0 0 0 0 0 0 0.9217 2.0542 -5.4326 C 0 0 0 0 0 0 -1.2811 2.2630 -6.5790 C 0 0 0 0 0 0 -1.0465 0.5477 -4.7534 C 0 0 0 0 0 0 -2.4194 0.2944 -4.5234 C 0 0 0 0 0 0 -2.8619 -0.9661 -4.0802 C 0 0 0 0 0 0 -1.9373 -2.0036 -3.8476 C 0 0 0 0 0 0 -0.5688 -1.7674 -4.0853 C 0 0 0 0 0 0 -0.1261 -0.5066 -4.5317 C 0 0 0 0 0 0 -2.3705 -3.3135 -3.3661 C 0 0 0 0 0 0 -2.0025 -4.4616 -3.9546 N 0 0 0 0 0 0 -2.5561 -5.4909 -3.2031 N 0 0 0 0 0 0 -3.2117 -4.8993 -2.2021 C 0 0 0 0 0 0 -3.1192 -3.5636 -2.2758 N 0 0 0 0 0 0 -3.6334 -2.6214 -1.3595 C 0 0 0 0 0 0 -2.8819 -2.2699 -0.2177 C 0 0 0 0 0 0 -3.3902 -1.3263 0.6974 C 0 0 0 0 0 0 -4.6445 -0.7275 0.4685 C 0 0 0 0 0 0 -5.3898 -1.0703 -0.6742 C 0 0 0 0 0 0 -4.8916 -2.0236 -1.5836 C 0 0 0 0 0 0 -4.0336 -5.7805 -0.9156 S 0 0 0 0 0 0 -5.3305 -6.5243 -1.9491 C 0 0 0 0 0 0 -6.3489 -5.4885 -2.4128 C 0 0 0 0 0 0 -6.4840 -5.2521 -3.6114 O 0 0 0 0 0 0 -7.0293 -4.8670 -1.4399 N 0 0 0 0 0 0 -7.8230 -3.7888 -1.6255 N 0 0 0 0 0 0 -8.1957 -3.0664 -0.6183 C 0 0 0 0 0 0 -7.8040 -3.2012 0.8125 C 0 0 0 0 0 0 -6.5326 -3.6806 1.2191 C 0 0 0 0 0 0 -6.1955 -3.7930 2.5804 C 0 0 0 0 0 0 -7.1224 -3.4103 3.5640 C 0 0 0 0 0 0 -8.3701 -2.8883 3.1797 C 0 0 0 0 0 0 -8.7084 -2.7604 1.8127 C 0 0 0 0 0 0 -9.9097 -2.1985 1.4425 O 0 0 0 0 0 0 -10.1678 -0.8829 1.9540 C 0 0 0 0 0 0 -9.1328 0.1671 1.5056 C 0 0 0 0 0 0 -8.6384 0.0586 0.3605 O 0 0 0 0 0 0 -0.5732 2.7844 -3.2149 H 0 0 0 0 0 0 -0.7017 3.9989 -4.4815 H 0 0 0 0 0 0 -2.0993 3.0354 -4.0454 H 0 0 0 0 0 0 1.2807 1.3511 -6.1850 H 0 0 0 0 0 0 1.2043 3.0521 -5.7693 H 0 0 0 0 0 0 1.4640 1.8663 -4.5052 H 0 0 0 0 0 0 -2.3680 2.2821 -6.4988 H 0 0 0 0 0 0 -0.9723 3.2370 -6.9595 H 0 0 0 0 0 0 -1.0244 1.5181 -7.3331 H 0 0 0 0 0 0 -3.1541 1.0696 -4.6836 H 0 0 0 0 0 0 -3.9173 -1.1313 -3.9239 H 0 0 0 0 0 0 0.1447 -2.5620 -3.9203 H 0 0 0 0 0 0 0.9320 -0.3773 -4.6942 H 0 0 0 0 0 0 -1.9180 -2.7230 -0.0390 H 0 0 0 0 0 0 -2.8237 -1.0595 1.5771 H 0 0 0 0 0 0 -5.0559 -0.0113 1.1681 H 0 0 0 0 0 0 -6.3618 -0.6157 -0.8287 H 0 0 0 0 0 0 -5.4876 -2.2938 -2.4446 H 0 0 0 0 0 0 -4.8802 -7.0120 -2.8147 H 0 0 0 0 0 0 -5.8452 -7.2976 -1.3800 H 0 0 0 0 0 0 -6.8450 -5.0948 -0.4742 H 0 0 0 0 0 0 -8.8852 -2.2502 -0.8404 H 0 0 0 0 0 0 -5.7716 -3.9139 0.4933 H 0 0 0 0 0 0 -5.2161 -4.1474 2.8659 H 0 0 0 0 0 0 -6.8672 -3.4804 4.6108 H 0 0 0 0 0 0 -9.0628 -2.5637 3.9407 H 0 0 0 0 0 0 -11.1395 -0.5636 1.5793 H 0 0 0 0 0 0 -10.2485 -0.8869 3.0407 H 0 0 0 0 0 0 -8.8448 1.0609 2.3311 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 51 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 22 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 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 33 34 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 38 2 0 0 0 37 67 1 0 0 0 M CHG 1 67 -1 M END > ZINC04468613 > 33.0476 > 0.000117127 > 1 $$$$ ZINC04468617 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -0.9205 13.9879 -4.0592 C 0 0 0 0 0 0 0.3579 13.9278 -3.2218 C 0 0 0 0 0 0 0.0194 13.4441 -1.9306 O 0 0 0 0 0 0 1.0349 13.2292 -1.0255 C 0 0 0 0 0 0 0.6729 12.6520 0.2076 C 0 0 0 0 0 0 1.6443 12.3687 1.1845 C 0 0 0 0 0 0 2.9990 12.6708 0.9376 C 0 0 0 0 0 0 3.3726 13.2658 -0.2843 C 0 0 0 0 0 0 2.3969 13.5428 -1.2618 C 0 0 0 0 0 0 3.9762 12.3648 1.9085 N 0 0 0 0 0 0 4.6862 13.2197 2.6692 C 0 0 0 0 0 0 5.5382 12.5413 3.4527 N 0 0 0 0 0 0 5.3572 11.1916 3.1735 N 0 0 0 0 0 0 4.4155 11.1406 2.2307 C 0 0 0 0 0 0 3.8193 9.6728 1.4656 S 0 0 0 0 0 0 3.9600 8.5331 2.8856 C 0 0 0 0 0 0 3.0361 7.3175 2.7928 C 0 0 0 0 0 0 3.1681 6.3818 3.5779 O 0 0 0 0 0 0 2.0973 7.3530 1.8358 N 0 0 0 0 0 0 1.1456 6.4079 1.6216 N 0 0 0 0 0 0 0.2818 6.5946 0.6819 C 0 0 0 0 0 0 0.2829 7.7315 -0.2726 C 0 0 0 0 0 0 -0.8149 8.6395 -0.3349 C 0 0 0 0 0 0 -1.9467 8.5233 0.5147 C 0 0 0 0 0 0 -3.0099 9.4429 0.4335 C 0 0 0 0 0 0 -2.9634 10.4959 -0.4962 C 0 0 0 0 0 0 -1.8510 10.6292 -1.3450 C 0 0 0 0 0 0 -0.7820 9.7129 -1.2668 C 0 0 0 0 0 0 0.3234 9.8815 -2.1210 C 0 0 0 0 0 0 1.4022 8.9860 -2.0621 C 0 0 0 0 0 0 1.3859 7.9155 -1.1519 C 0 0 0 0 0 0 2.4650 7.0743 -1.1464 O 0 0 0 0 0 0 4.5961 14.6807 2.6696 C 0 0 0 0 0 0 3.3470 15.3407 2.6273 C 0 0 0 0 0 0 3.2848 16.7481 2.6151 C 0 0 0 0 0 0 4.4708 17.5061 2.6500 C 0 0 0 0 0 0 5.7189 16.8564 2.7006 C 0 0 0 0 0 0 5.7801 15.4490 2.7115 C 0 0 0 0 0 0 -0.7130 14.3598 -5.0626 H 0 0 0 0 0 0 -1.3719 13.0002 -4.1544 H 0 0 0 0 0 0 -1.6557 14.6500 -3.6014 H 0 0 0 0 0 0 0.8005 14.9226 -3.1507 H 0 0 0 0 0 0 1.0785 13.2645 -3.7030 H 0 0 0 0 0 0 -0.3625 12.4092 0.3983 H 0 0 0 0 0 0 1.3449 11.9117 2.1167 H 0 0 0 0 0 0 4.4085 13.5032 -0.4803 H 0 0 0 0 0 0 2.7213 13.9929 -2.1874 H 0 0 0 0 0 0 3.7081 9.0628 3.8048 H 0 0 0 0 0 0 4.9940 8.2011 2.9823 H 0 0 0 0 0 0 2.0865 8.1582 1.2213 H 0 0 0 0 0 0 -0.5235 5.8666 0.5789 H 0 0 0 0 0 0 -2.0240 7.7346 1.2484 H 0 0 0 0 0 0 -3.8633 9.3398 1.0886 H 0 0 0 0 0 0 -3.7784 11.2028 -0.5576 H 0 0 0 0 0 0 -1.8176 11.4468 -2.0513 H 0 0 0 0 0 0 0.3518 10.7032 -2.8221 H 0 0 0 0 0 0 2.2488 9.1202 -2.7199 H 0 0 0 0 0 0 2.4230 6.4083 -0.4706 H 0 0 0 0 0 0 2.4293 14.7721 2.6114 H 0 0 0 0 0 0 2.3264 17.2462 2.5831 H 0 0 0 0 0 0 4.4234 18.5858 2.6438 H 0 0 0 0 0 0 6.6301 17.4363 2.7341 H 0 0 0 0 0 0 6.7400 14.9532 2.7540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 10 14 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 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 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 31 2 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 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 29 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 32 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 M END > ZINC04468617 > 38.5071 > 0.000153645 > 1 $$$$ ZINC04468646 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.8948 5.6489 -6.0068 C 0 0 0 0 0 0 -2.9750 4.4269 -5.9878 C 0 0 0 0 0 0 -2.7038 4.0939 -4.6346 O 0 0 0 0 0 0 -1.9360 2.9800 -4.3764 C 0 0 0 0 0 0 -1.7609 2.6270 -3.0236 C 0 0 0 0 0 0 -1.0141 1.4910 -2.6629 C 0 0 0 0 0 0 -0.4090 0.7053 -3.6632 C 0 0 0 0 0 0 -0.5608 1.0548 -5.0196 C 0 0 0 0 0 0 -1.3237 2.1834 -5.3761 C 0 0 0 0 0 0 0.3387 -0.4348 -3.3102 N 0 0 0 0 0 0 1.6723 -0.5279 -3.1521 C 0 0 0 0 0 0 2.0193 -1.7941 -2.8801 N 0 0 0 0 0 0 0.8457 -2.5384 -2.8684 N 0 0 0 0 0 0 -0.1338 -1.6766 -3.1440 C 0 0 0 0 0 0 -1.8304 -2.1162 -3.3236 S 0 0 0 0 0 0 -2.0606 -2.8161 -1.6611 C 0 0 0 0 0 0 -2.2138 -1.7503 -0.5781 C 0 0 0 0 0 0 -1.6564 -1.8914 0.5072 O 0 0 0 0 0 0 -2.9900 -0.6991 -0.8826 N 0 0 0 0 0 0 -3.3725 0.2550 0.0027 N 0 0 0 0 0 0 -4.2034 1.1818 -0.3415 C 0 0 0 0 0 0 -4.9088 1.3275 -1.6378 C 0 0 0 0 0 0 -5.4382 0.2044 -2.3188 C 0 0 0 0 0 0 -6.0873 0.3530 -3.5573 C 0 0 0 0 0 0 -6.2294 1.6315 -4.1213 C 0 0 0 0 0 0 -5.7432 2.7603 -3.4371 C 0 0 0 0 0 0 -5.0919 2.6255 -2.1842 C 0 0 0 0 0 0 -4.6115 3.7056 -1.4681 O 0 0 0 0 0 0 -4.8443 5.0153 -1.9667 C 0 0 0 0 0 0 2.6480 0.5525 -3.2881 C 0 0 0 0 0 0 2.4617 1.7946 -2.6417 C 0 0 0 0 0 0 3.4080 2.8267 -2.7972 C 0 0 0 0 0 0 4.5493 2.6217 -3.5960 C 0 0 0 0 0 0 4.7465 1.3828 -4.2355 C 0 0 0 0 0 0 3.7991 0.3517 -4.0801 C 0 0 0 0 0 0 -4.8369 5.4372 -5.5016 H 0 0 0 0 0 0 -3.4271 6.4960 -5.5046 H 0 0 0 0 0 0 -4.1229 5.9495 -7.0294 H 0 0 0 0 0 0 -2.0481 4.6564 -6.5155 H 0 0 0 0 0 0 -3.4630 3.5935 -6.4959 H 0 0 0 0 0 0 -2.2147 3.2306 -2.2517 H 0 0 0 0 0 0 -0.9069 1.2315 -1.6184 H 0 0 0 0 0 0 -0.0990 0.4552 -5.7909 H 0 0 0 0 0 0 -1.4220 2.4168 -6.4249 H 0 0 0 0 0 0 -2.9606 -3.4299 -1.6614 H 0 0 0 0 0 0 -1.2320 -3.4800 -1.4113 H 0 0 0 0 0 0 -3.3681 -0.6173 -1.8161 H 0 0 0 0 0 0 -4.3986 1.9601 0.3972 H 0 0 0 0 0 0 -5.3687 -0.7834 -1.8873 H 0 0 0 0 0 0 -6.4811 -0.5126 -4.0711 H 0 0 0 0 0 0 -6.7245 1.7500 -5.0745 H 0 0 0 0 0 0 -5.8808 3.7247 -3.9004 H 0 0 0 0 0 0 -4.3480 5.1747 -2.9237 H 0 0 0 0 0 0 -5.9105 5.2195 -2.0731 H 0 0 0 0 0 0 -4.4388 5.7431 -1.2642 H 0 0 0 0 0 0 1.5988 1.9580 -2.0143 H 0 0 0 0 0 0 3.2604 3.7739 -2.2986 H 0 0 0 0 0 0 5.2771 3.4120 -3.7124 H 0 0 0 0 0 0 5.6258 1.2207 -4.8423 H 0 0 0 0 0 0 3.9543 -0.6008 -4.5674 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 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 14 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 2 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 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 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC04468646 > 32.4301 > 9.17187e-05 > 1 $$$$ ZINC04468649 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -3.6074 4.0202 -5.4722 C 0 0 0 0 0 0 -2.4977 3.1242 -6.0569 C 0 0 0 0 0 0 -1.1664 3.9001 -5.9570 C 0 0 0 0 0 0 -2.7803 2.8676 -7.5503 C 0 0 0 0 0 0 -2.4687 1.7834 -5.3015 C 0 0 0 0 0 0 -3.6205 0.9613 -5.2998 C 0 0 0 0 0 0 -3.6329 -0.2706 -4.6185 C 0 0 0 0 0 0 -2.4918 -0.7052 -3.9164 C 0 0 0 0 0 0 -1.3346 0.0975 -3.9204 C 0 0 0 0 0 0 -1.3220 1.3298 -4.6031 C 0 0 0 0 0 0 -2.4919 -1.9721 -3.1913 C 0 0 0 0 0 0 -1.5777 -2.9310 -3.3981 N 0 0 0 0 0 0 -1.8756 -3.9609 -2.5132 N 0 0 0 0 0 0 -2.9410 -3.5505 -1.8208 C 0 0 0 0 0 0 -3.3398 -2.3316 -2.2112 N 0 0 0 0 0 0 -4.3859 -1.5595 -1.6631 C 0 0 0 0 0 0 -4.1423 -0.7537 -0.5309 C 0 0 0 0 0 0 -5.1816 0.0232 0.0178 C 0 0 0 0 0 0 -6.4636 -0.0004 -0.5657 C 0 0 0 0 0 0 -6.7071 -0.8022 -1.6974 C 0 0 0 0 0 0 -5.6714 -1.5836 -2.2437 C 0 0 0 0 0 0 -3.6847 -4.4803 -0.5231 S 0 0 0 0 0 0 -4.4858 -5.7190 -1.5823 C 0 0 0 0 0 0 -5.6630 -5.1181 -2.3404 C 0 0 0 0 0 0 -5.5399 -4.8122 -3.5260 O 0 0 0 0 0 0 -6.7648 -4.8931 -1.6138 N 0 0 0 0 0 0 -7.8785 -4.2609 -2.0561 N 0 0 0 0 0 0 -8.7620 -3.8841 -1.1900 C 0 0 0 0 0 0 -8.5968 -3.9106 0.2890 C 0 0 0 0 0 0 -7.4199 -3.3245 0.8238 C 0 0 0 0 0 0 -7.1534 -3.3287 2.2033 C 0 0 0 0 0 0 -8.0720 -3.9190 3.0836 C 0 0 0 0 0 0 -9.2544 -4.4861 2.5759 C 0 0 0 0 0 0 -9.5494 -4.4836 1.1902 C 0 0 0 0 0 0 -10.8619 -5.1062 0.7601 C 0 0 0 0 0 0 -11.3693 -4.8177 -0.3445 O 0 0 0 0 0 0 -3.4454 4.2010 -4.4088 H 0 0 0 0 0 0 -3.6416 4.9901 -5.9691 H 0 0 0 0 0 0 -4.5957 3.5728 -5.5777 H 0 0 0 0 0 0 -0.3377 3.3339 -6.3837 H 0 0 0 0 0 0 -1.2173 4.8450 -6.4987 H 0 0 0 0 0 0 -0.9172 4.1398 -4.9226 H 0 0 0 0 0 0 -3.7470 2.3899 -7.7096 H 0 0 0 0 0 0 -2.7849 3.7962 -8.1217 H 0 0 0 0 0 0 -2.0213 2.2169 -7.9863 H 0 0 0 0 0 0 -4.5120 1.2675 -5.8263 H 0 0 0 0 0 0 -4.5201 -0.8859 -4.6430 H 0 0 0 0 0 0 -0.4523 -0.2382 -3.3945 H 0 0 0 0 0 0 -0.4118 1.9075 -4.5735 H 0 0 0 0 0 0 -3.1609 -0.7325 -0.0797 H 0 0 0 0 0 0 -4.9975 0.6349 0.8887 H 0 0 0 0 0 0 -7.2654 0.5867 -0.1407 H 0 0 0 0 0 0 -7.6939 -0.8376 -2.1375 H 0 0 0 0 0 0 -5.8759 -2.2093 -3.1020 H 0 0 0 0 0 0 -3.7619 -6.1263 -2.2891 H 0 0 0 0 0 0 -4.8349 -6.5489 -0.9683 H 0 0 0 0 0 0 -6.7841 -5.1332 -0.6319 H 0 0 0 0 0 0 -9.7087 -3.5022 -1.5736 H 0 0 0 0 0 0 -6.6999 -2.8635 0.1641 H 0 0 0 0 0 0 -6.2462 -2.8812 2.5810 H 0 0 0 0 0 0 -7.8819 -3.9340 4.1465 H 0 0 0 0 0 0 -9.9650 -4.9302 3.2594 H 0 0 0 0 0 0 -11.4311 -5.8846 1.5576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 49 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 22 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 1 63 -1 M END > ZINC04468649 > 21.9307 > 9.92168e-05 > 1 $$$$ ZINC04470461 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 11.9097 -2.0689 -0.7592 C 0 0 0 0 0 0 11.0402 -1.4579 0.3201 C 0 0 0 0 0 0 10.9916 -2.0378 1.6043 C 0 0 0 0 0 0 10.1875 -1.4632 2.6072 C 0 0 0 0 0 0 9.4234 -0.3143 2.3278 C 0 0 0 0 0 0 9.4511 0.2601 1.0396 C 0 0 0 0 0 0 10.2733 -0.3079 0.0419 C 0 0 0 0 0 0 8.6937 1.3965 0.7665 N 0 0 0 0 0 0 7.5224 1.2060 0.2427 C 0 0 0 0 0 0 6.6728 2.2704 -0.0757 N 0 0 0 0 0 0 5.4555 1.9419 -0.5788 C 0 0 0 0 0 0 4.6609 2.7856 -0.9934 O 0 0 0 0 0 0 5.2228 0.4993 -0.6127 C 0 0 0 0 0 0 4.0915 -0.1564 -0.9596 C 0 0 0 0 0 0 2.7362 0.3413 -1.2562 C 0 0 0 0 0 0 2.0169 -0.2571 -2.3109 C 0 0 0 0 0 0 0.7050 0.1574 -2.6096 C 0 0 0 0 0 0 0.0808 1.1730 -1.8621 C 0 0 0 0 0 0 0.8036 1.7823 -0.8081 C 0 0 0 0 0 0 2.1159 1.3661 -0.5086 C 0 0 0 0 0 0 -1.2079 1.5012 -2.2157 O 0 0 0 0 0 0 -1.9092 2.4491 -1.4092 C 0 0 0 0 0 0 -3.3698 2.6231 -1.8465 C 0 0 0 0 0 0 -3.8289 1.8700 -2.7348 O 0 0 0 0 0 0 6.6952 -0.3396 -0.1800 S 0 0 0 0 0 0 7.0716 3.6467 0.0510 C 0 0 0 0 0 0 8.2637 4.1164 -0.5525 C 0 0 0 0 0 0 8.6505 5.4634 -0.4188 C 0 0 0 0 0 0 7.8502 6.3595 0.3136 C 0 0 0 0 0 0 6.6580 5.9090 0.9141 C 0 0 0 0 0 0 6.2754 4.5586 0.7860 C 0 0 0 0 0 0 5.7827 6.8690 1.6926 C 0 0 0 0 0 0 11.3302 -2.7761 -1.3529 H 0 0 0 0 0 0 12.2996 -1.2986 -1.4251 H 0 0 0 0 0 0 12.7583 -2.5979 -0.3247 H 0 0 0 0 0 0 11.5739 -2.9202 1.8276 H 0 0 0 0 0 0 10.1579 -1.9023 3.5936 H 0 0 0 0 0 0 8.8136 0.1243 3.1047 H 0 0 0 0 0 0 10.3125 0.1401 -0.9407 H 0 0 0 0 0 0 4.1474 -1.2348 -0.9381 H 0 0 0 0 0 0 2.4647 -1.0435 -2.8995 H 0 0 0 0 0 0 0.1573 -0.3074 -3.4165 H 0 0 0 0 0 0 0.3679 2.5708 -0.2141 H 0 0 0 0 0 0 2.6356 1.8403 0.3096 H 0 0 0 0 0 0 -1.9167 2.1288 -0.3670 H 0 0 0 0 0 0 -1.4204 3.4222 -1.4654 H 0 0 0 0 0 0 8.8906 3.4463 -1.1225 H 0 0 0 0 0 0 9.5621 5.8103 -0.8823 H 0 0 0 0 0 0 8.1523 7.3925 0.4067 H 0 0 0 0 0 0 5.3560 4.2245 1.2461 H 0 0 0 0 0 0 5.9562 6.7545 2.7626 H 0 0 0 0 0 0 5.9897 7.9035 1.4180 H 0 0 0 0 0 0 4.7286 6.6737 1.4917 H 0 0 0 0 0 0 -4.0183 3.5185 -1.2597 O 0 5 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 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 21 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 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 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC04470461 > 60.1752 > 0.000102064 > 1 $$$$ ZINC04471930 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.0681 -2.4321 -0.8630 C 0 0 0 0 0 0 -0.2786 -1.3798 -0.3315 O 0 0 0 0 0 0 0.8294 -0.9645 -1.0422 C 0 0 0 0 0 0 1.2344 -1.5423 -2.2720 C 0 0 0 0 0 0 2.3686 -1.0666 -2.9585 C 0 0 0 0 0 0 3.1265 -0.0238 -2.3920 C 0 0 0 0 0 0 2.7359 0.5591 -1.1733 C 0 0 0 0 0 0 1.5842 0.0961 -0.4901 C 0 0 0 0 0 0 1.1446 0.6195 0.7084 O 0 0 0 0 0 0 1.8110 1.7558 1.2399 C 0 0 0 0 0 0 1.1056 2.1919 2.5285 C 0 0 0 0 0 0 1.5196 1.3494 3.5963 O 0 0 0 0 0 0 0.9869 1.5691 4.8474 C 0 0 0 0 0 0 0.0600 2.5973 5.1540 C 0 0 0 0 0 0 -0.4298 2.7473 6.4667 C 0 0 0 0 0 0 -0.0020 1.8758 7.4857 C 0 0 0 0 0 0 0.9174 0.8524 7.1899 C 0 0 0 0 0 0 1.4062 0.7036 5.8776 C 0 0 0 0 0 0 2.7869 -1.7259 -4.2072 C 0 0 0 0 0 0 2.9569 -1.2248 -5.4634 C 0 0 0 0 0 0 2.6184 0.1542 -5.8354 C 0 0 0 0 0 0 2.1141 1.0638 -5.0696 N 0 0 0 0 0 0 2.8798 0.4514 -7.1737 N 0 0 0 0 0 0 3.3988 -0.4638 -8.0787 C 0 0 0 0 0 0 3.6981 -1.6907 -7.7954 N 0 0 0 0 0 0 3.4966 -2.1587 -6.4914 C 0 0 0 0 0 0 3.7748 -3.3300 -6.2328 O 0 0 0 0 0 0 3.5647 0.3624 -9.6635 S 0 0 0 0 0 0 2.9112 1.8246 -8.8956 C 0 0 0 0 0 0 2.6268 1.6777 -7.6501 N 0 0 0 0 0 0 2.6878 3.1223 -9.5738 C 0 0 0 0 0 0 2.0906 4.1984 -8.8758 C 0 0 0 0 0 0 1.8863 5.4259 -9.5364 C 0 0 0 0 0 0 2.2751 5.5786 -10.8820 C 0 0 0 0 0 0 2.8701 4.5047 -11.5735 C 0 0 0 0 0 0 3.0792 3.2723 -10.9232 C 0 0 0 0 0 0 -1.9015 -2.6302 -0.1892 H 0 0 0 0 0 0 -1.4861 -2.1654 -1.8346 H 0 0 0 0 0 0 -0.4929 -3.3543 -0.9552 H 0 0 0 0 0 0 0.6814 -2.3546 -2.7158 H 0 0 0 0 0 0 4.0046 0.3416 -2.9034 H 0 0 0 0 0 0 3.3415 1.3617 -0.7846 H 0 0 0 0 0 0 2.8621 1.5448 1.4420 H 0 0 0 0 0 0 1.7605 2.5694 0.5148 H 0 0 0 0 0 0 1.3898 3.2200 2.7572 H 0 0 0 0 0 0 0.0235 2.1616 2.3913 H 0 0 0 0 0 0 -0.2926 3.2839 4.4002 H 0 0 0 0 0 0 -1.1367 3.5326 6.6910 H 0 0 0 0 0 0 -0.3791 1.9910 8.4918 H 0 0 0 0 0 0 1.2481 0.1793 7.9674 H 0 0 0 0 0 0 2.1102 -0.0845 5.6535 H 0 0 0 0 0 0 3.0554 -2.7572 -4.0294 H 0 0 0 0 0 0 1.9825 1.9075 -5.6112 H 0 0 0 0 0 0 1.7844 4.1015 -7.8440 H 0 0 0 0 0 0 1.4301 6.2522 -9.0100 H 0 0 0 0 0 0 2.1165 6.5221 -11.3850 H 0 0 0 0 0 0 3.1668 4.6275 -12.6055 H 0 0 0 0 0 0 3.5382 2.4643 -11.4736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 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 45 1 0 0 0 11 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 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 53 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC04471930 > 58.0811 > 9.42916e-05 > 1 $$$$ ZINC04502592 3D Structure written by MMmdl. 62 68 0 0 1 0 999 V2000 -5.7653 3.1326 0.5072 C 0 0 0 0 0 0 -4.3637 2.5726 0.3867 C 0 0 0 0 0 0 -3.3586 2.9819 1.2851 C 0 0 0 0 0 0 -2.0524 2.4703 1.1685 C 0 0 0 0 0 0 -1.7312 1.5428 0.1487 C 0 0 0 0 0 0 -2.7466 1.1406 -0.7521 C 0 0 0 0 0 0 -4.0530 1.6513 -0.6329 C 0 0 0 0 0 0 -0.4021 1.0251 0.0256 N 0 0 0 0 0 0 -0.1083 -0.2757 -0.1290 C 0 0 0 0 0 0 -0.9008 -1.2201 -0.1437 O 0 0 0 0 0 0 1.3895 -0.4960 -0.2629 C 0 0 1 0 0 0 1.7307 -1.1260 0.5587 H 0 0 0 0 0 0 1.7984 -1.0987 -1.6222 C 0 0 1 0 0 0 1.3724 -0.1890 -2.7770 C 0 0 0 0 0 0 0.4869 -0.5843 -3.7873 C 0 0 0 0 0 0 0.2023 0.4425 -4.7184 C 0 0 0 0 0 0 0.7628 1.7439 -4.6214 C 0 0 0 0 0 0 1.6572 2.1258 -3.5915 C 0 0 0 0 0 0 1.9492 1.0984 -2.6728 C 0 0 0 0 0 0 2.8613 1.2133 -1.4127 C 0 0 1 0 0 0 1.9709 0.9165 -0.1544 C 0 0 1 0 0 0 2.5611 0.9951 0.7594 H 0 0 0 0 0 0 0.7129 1.7798 0.0083 C 0 0 0 0 0 0 0.7530 3.0022 0.1330 O 0 0 0 0 0 0 3.9222 0.0702 -1.5109 C 0 0 0 0 0 0 3.3176 -1.2024 -1.6375 C 0 0 0 0 0 0 4.0168 -2.4105 -1.7505 C 0 0 0 0 0 0 5.4228 -2.2494 -1.7261 C 0 0 0 0 0 0 6.0483 -0.9804 -1.5971 C 0 0 0 0 0 0 5.3220 0.2309 -1.4844 C 0 0 0 0 0 0 3.5543 2.5841 -1.2869 C 0 0 0 0 0 0 3.9458 3.0800 -0.1812 N 0 0 0 0 0 0 4.6267 4.3069 -0.1381 C 0 0 0 0 0 0 5.4241 4.5562 0.9982 C 0 0 0 0 0 0 6.1557 5.7533 1.1189 C 0 0 0 0 0 0 6.0977 6.7191 0.0964 C 0 0 0 0 0 0 5.2990 6.5000 -1.0456 C 0 0 0 0 0 0 4.5570 5.3037 -1.1470 C 0 0 0 0 0 0 5.2425 7.5229 -2.1475 C 0 0 0 0 0 0 4.5551 7.2731 -3.1638 O 0 0 0 0 0 0 -5.8519 4.0511 -0.0737 H 0 0 0 0 0 0 -6.5031 2.4199 0.1379 H 0 0 0 0 0 0 -6.0052 3.3585 1.5464 H 0 0 0 0 0 0 -3.5799 3.6973 2.0637 H 0 0 0 0 0 0 -1.2960 2.8077 1.8631 H 0 0 0 0 0 0 -2.5302 0.4397 -1.5459 H 0 0 0 0 0 0 -4.8124 1.3354 -1.3330 H 0 0 0 0 0 0 1.3580 -2.0896 -1.7476 H 0 0 0 0 0 0 0.0533 -1.5721 -3.8475 H 0 0 0 0 0 0 -0.4745 0.2316 -5.5336 H 0 0 0 0 0 0 0.4932 2.4824 -5.3631 H 0 0 0 0 0 0 2.0488 3.1324 -3.5393 H 0 0 0 0 0 0 3.5345 -3.3720 -1.8489 H 0 0 0 0 0 0 6.0471 -3.1269 -1.8102 H 0 0 0 0 0 0 7.1277 -0.9326 -1.5867 H 0 0 0 0 0 0 5.8239 1.1840 -1.3868 H 0 0 0 0 0 0 3.7564 3.0682 -2.2438 H 0 0 0 0 0 0 5.4806 3.8195 1.7848 H 0 0 0 0 0 0 6.7655 5.9324 1.9907 H 0 0 0 0 0 0 6.6611 7.6385 0.1732 H 0 0 0 0 0 0 3.9388 5.1883 -2.0246 H 0 0 0 0 0 0 5.8950 8.5830 -2.0177 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 47 1 0 0 0 8 23 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 21 1 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 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 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 61 1 0 0 0 39 40 2 0 0 0 39 62 1 0 0 0 M CHG 1 62 -1 M END > ZINC04502592 > 11_S_9_21_13_12 > 13_ANR_11_14_26_48 > 20_ANR_19_21_25_31 > 21_S_23_20_11_22 > 60.0752 > 0.000107639 > 1 > 11_S_9_21_13_12 > 13_ANR_11_14_26_48 > 20_ANR_19_21_25_31 > 21_S_23_20_11_22 $$$$ ZINC04529285 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.4917 1.2980 5.3685 C 0 0 0 0 0 0 -1.4427 0.3549 4.8158 C 0 0 0 0 0 0 -0.8243 -0.5857 5.6626 C 0 0 0 0 0 0 0.1525 -1.4621 5.1504 C 0 0 0 0 0 0 0.5121 -1.3971 3.7888 C 0 0 0 0 0 0 -0.0952 -0.4477 2.9319 C 0 0 0 0 0 0 -1.0771 0.4201 3.4561 C 0 0 0 0 0 0 0.1997 -0.3261 1.5472 N 0 0 0 0 0 0 1.2246 -0.8219 0.8290 C 0 0 0 0 0 0 2.1395 -1.5024 1.2893 O 0 0 0 0 0 0 1.2213 -0.4787 -0.6676 C 0 0 2 0 0 0 1.8435 -1.2302 -1.1598 H 0 0 0 0 0 0 1.8462 0.8996 -0.8816 C 0 0 0 0 0 0 1.0519 2.0703 -0.8815 C 0 0 0 0 0 0 1.6483 3.3347 -1.0527 C 0 0 0 0 0 0 3.0405 3.4391 -1.2327 C 0 0 0 0 0 0 3.8371 2.2785 -1.2370 C 0 0 0 0 0 0 3.2423 1.0143 -1.0591 C 0 0 0 0 0 0 -0.1245 -0.5468 -1.1404 O 0 0 0 0 0 0 -0.3904 -0.8725 -2.4207 C 0 0 0 0 0 0 0.4846 -1.1499 -3.2437 O 0 0 0 0 0 0 -1.8580 -0.8311 -2.7444 C 0 0 0 0 0 0 -2.7972 -0.6891 -1.6893 C 0 0 0 0 0 0 -4.1787 -0.6139 -1.9452 C 0 0 0 0 0 0 -4.6507 -0.6792 -3.2655 C 0 0 0 0 0 0 -3.7405 -0.8269 -4.3252 C 0 0 0 0 0 0 -2.3519 -0.9071 -4.0836 C 0 0 0 0 0 0 -1.5440 -1.0538 -5.1507 N 0 0 0 0 0 0 -1.2499 0.1299 -6.3581 S 0 0 0 0 0 0 -0.1050 -0.3750 -7.1288 O 0 0 0 0 0 0 -2.5455 0.4282 -6.9857 O 0 0 0 0 0 0 -0.7048 1.5716 -5.4689 C 0 0 0 0 0 0 0.5877 1.8761 -5.1333 C 0 0 0 0 0 0 0.6950 3.0901 -4.3910 C 0 0 0 0 0 0 -0.5205 3.6864 -4.1676 C 0 0 0 0 0 0 -1.8271 2.7614 -4.8659 S 0 0 0 0 0 0 0.8119 -2.4797 6.0585 C 0 0 0 0 0 0 -2.0226 2.2176 5.7192 H 0 0 0 0 0 0 -3.2270 1.5553 4.6057 H 0 0 0 0 0 0 -3.0224 0.8430 6.2054 H 0 0 0 0 0 0 -1.1001 -0.6369 6.7064 H 0 0 0 0 0 0 1.2529 -2.0912 3.4218 H 0 0 0 0 0 0 -1.5545 1.1487 2.8175 H 0 0 0 0 0 0 -0.4336 0.2429 1.0102 H 0 0 0 0 0 0 -0.0185 2.0087 -0.7513 H 0 0 0 0 0 0 1.0370 4.2255 -1.0498 H 0 0 0 0 0 0 3.4989 4.4089 -1.3644 H 0 0 0 0 0 0 4.9067 2.3571 -1.3700 H 0 0 0 0 0 0 3.8636 0.1293 -1.0516 H 0 0 0 0 0 0 -2.4768 -0.6400 -0.6593 H 0 0 0 0 0 0 -4.8779 -0.5072 -1.1277 H 0 0 0 0 0 0 -5.7101 -0.6212 -3.4697 H 0 0 0 0 0 0 -4.1181 -0.8819 -5.3374 H 0 0 0 0 0 0 -0.6476 -1.4537 -4.9053 H 0 0 0 0 0 0 1.4413 1.2677 -5.3961 H 0 0 0 0 0 0 1.6476 3.4724 -4.0513 H 0 0 0 0 0 0 -0.7316 4.6081 -3.6444 H 0 0 0 0 0 0 1.8430 -2.6609 5.7530 H 0 0 0 0 0 0 0.8246 -2.1327 7.0920 H 0 0 0 0 0 0 0.2709 -3.4254 6.0190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 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 19 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 49 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 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 28 54 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC04529285 > 11_S_19_9_13_12 > 13.8736 > 4.6229e-05 > 1 > 11_S_19_9_13_12 $$$$ ZINC04594488 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.7213 0.6073 1.6804 C 0 0 0 0 0 0 0.4361 1.5525 0.6611 O 0 0 0 0 0 0 1.4507 2.3795 0.2262 C 0 0 0 0 0 0 2.7905 2.2794 0.6760 C 0 0 0 0 0 0 3.7788 3.1488 0.1816 C 0 0 0 0 0 0 3.4445 4.1298 -0.7724 C 0 0 0 0 0 0 2.1102 4.2448 -1.2121 C 0 0 0 0 0 0 1.1078 3.3717 -0.7215 C 0 0 0 0 0 0 -0.2095 3.4229 -1.1275 O 0 0 0 0 0 0 -0.6246 4.5064 -1.9449 C 0 0 0 0 0 0 4.5185 5.0412 -1.3473 C 0 0 0 0 0 0 4.6574 4.9301 -2.8391 C 0 0 0 0 0 0 4.4798 5.9453 -3.6933 N 0 0 0 0 0 0 4.6745 5.4177 -4.9642 N 0 0 0 0 0 0 4.9547 4.1210 -4.7905 C 0 0 0 0 0 0 4.9581 3.7937 -3.4914 N 0 0 0 0 0 0 5.1937 2.5230 -2.9287 C 0 0 0 0 0 0 6.4171 2.2545 -2.2798 C 0 0 0 0 0 0 6.6260 1.0030 -1.6695 C 0 0 0 0 0 0 5.6153 0.0202 -1.7042 C 0 0 0 0 0 0 4.4026 0.2834 -2.3711 C 0 0 0 0 0 0 4.1889 1.5339 -2.9808 C 0 0 0 0 0 0 5.8068 -1.1903 -1.0956 O 0 0 0 0 0 0 5.6976 -1.2075 0.2696 C 0 0 0 0 0 0 6.8538 -1.3594 1.0607 C 0 0 0 0 0 0 6.7525 -1.3779 2.4657 C 0 0 0 0 0 0 5.4927 -1.2507 3.0830 C 0 0 0 0 0 0 4.3340 -1.1083 2.2950 C 0 0 0 0 0 0 4.4362 -1.0883 0.8900 C 0 0 0 0 0 0 5.2786 2.9825 -6.0972 S 0 0 0 0 0 0 5.1041 4.1372 -7.4911 C 0 0 0 0 0 0 5.2515 3.4460 -8.8455 C 0 0 0 0 0 0 5.3307 2.2189 -8.9716 O 0 0 0 0 0 0 5.3399 4.3340 -10.0910 C 0 0 1 0 0 0 4.6948 5.2008 -9.9412 H 0 0 0 0 0 0 6.7067 4.8429 -10.2529 C 0 0 0 0 0 0 7.7848 5.2195 -10.4032 N 0 0 0 0 0 0 4.8847 3.5777 -11.3486 C 0 0 0 0 0 0 3.7944 3.8498 -12.0878 C 0 0 0 0 0 0 1.4406 -0.1374 1.3393 H 0 0 0 0 0 0 1.0979 1.0909 2.5827 H 0 0 0 0 0 0 -0.1948 0.0807 1.9475 H 0 0 0 0 0 0 3.0900 1.5362 1.3983 H 0 0 0 0 0 0 4.7964 3.0411 0.5297 H 0 0 0 0 0 0 1.8781 5.0045 -1.9429 H 0 0 0 0 0 0 -1.7010 4.4429 -2.1042 H 0 0 0 0 0 0 -0.4181 5.4672 -1.4713 H 0 0 0 0 0 0 -0.1446 4.4732 -2.9236 H 0 0 0 0 0 0 4.2748 6.0728 -1.0901 H 0 0 0 0 0 0 5.4847 4.8287 -0.8894 H 0 0 0 0 0 0 7.1921 3.0059 -2.2363 H 0 0 0 0 0 0 7.5572 0.7962 -1.1623 H 0 0 0 0 0 0 3.6293 -0.4703 -2.3970 H 0 0 0 0 0 0 3.2442 1.7367 -3.4644 H 0 0 0 0 0 0 7.8192 -1.4627 0.5876 H 0 0 0 0 0 0 7.6407 -1.4947 3.0699 H 0 0 0 0 0 0 5.4151 -1.2696 4.1610 H 0 0 0 0 0 0 3.3677 -1.0202 2.7697 H 0 0 0 0 0 0 3.5478 -0.9825 0.2849 H 0 0 0 0 0 0 4.1228 4.6102 -7.4401 H 0 0 0 0 0 0 5.8526 4.9250 -7.3961 H 0 0 0 0 0 0 3.1390 4.6732 -11.8307 H 0 0 0 0 0 0 3.5181 3.2737 -12.9615 H 0 0 0 0 0 0 5.9000 1.8454 -10.8696 H 0 0 0 0 0 0 5.3788 1.8611 -12.4227 H 0 0 0 0 0 0 5.7839 2.4317 -11.6945 N 0 3 0 0 0 0 6.6957 2.7508 -11.9973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 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 30 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 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 54 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 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 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 36 37 3 0 0 0 38 39 2 0 0 0 38 66 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 64 66 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC04594488 > 34_R_32_36_38_35 > 38.004 > 0.000122036 > 1 > 34_R_32_36_38_35 $$$$ ZINC04594750 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -3.8479 -1.3916 -2.4842 C 0 0 0 0 0 0 -3.1075 -0.1206 -2.1220 C 0 0 0 0 0 0 -3.3750 1.0778 -2.8120 C 0 0 0 0 0 0 -2.6839 2.2577 -2.4763 C 0 0 0 0 0 0 -1.7173 2.2586 -1.4465 C 0 0 0 0 0 0 -1.4460 1.0479 -0.7543 C 0 0 0 0 0 0 -2.1410 -0.1312 -1.0963 C 0 0 0 0 0 0 -0.2502 0.9442 0.5967 S 0 0 0 0 0 0 -0.1044 -0.4526 1.0343 O 0 0 0 0 0 0 0.9307 1.7642 0.2920 O 0 0 0 0 0 0 -1.0351 1.7629 1.8980 N 0 0 0 0 0 0 -2.3151 1.6671 2.3186 C 0 0 0 0 0 0 -2.9514 0.4049 2.2699 C 0 0 0 0 0 0 -4.2834 0.2448 2.6849 C 0 0 0 0 0 0 -5.0015 1.3499 3.1647 C 0 0 0 0 0 0 -4.3802 2.6092 3.2374 C 0 0 0 0 0 0 -3.0331 2.7956 2.8275 C 0 0 0 0 0 0 -2.4221 4.1670 2.9387 C 0 0 0 0 0 0 -1.2997 4.4565 2.5196 O 0 0 0 0 0 0 -3.2228 5.0533 3.5638 O 0 0 0 0 0 0 -2.8142 6.4079 3.7478 C 0 0 2 0 0 0 -2.2348 6.7548 2.8886 H 0 0 0 0 0 0 -1.9825 6.6167 5.0145 C 0 0 0 0 0 0 -2.0406 5.7018 6.0928 C 0 0 0 0 0 0 -1.2748 5.9215 7.2542 C 0 0 0 0 0 0 -0.4481 7.0568 7.3496 C 0 0 0 0 0 0 -0.3866 7.9729 6.2827 C 0 0 0 0 0 0 -1.1509 7.7533 5.1204 C 0 0 0 0 0 0 -4.0824 7.2698 3.8077 C 0 0 0 0 0 0 -4.1840 8.2488 3.0706 O 0 0 0 0 0 0 -5.0173 6.8748 4.6919 N 0 0 0 0 0 0 -6.2875 7.4371 4.9951 C 0 0 0 0 0 0 -6.9458 8.3879 4.1800 C 0 0 0 0 0 0 -8.2110 8.8801 4.5503 C 0 0 0 0 0 0 -8.8347 8.4281 5.7282 C 0 0 0 0 0 0 -8.1939 7.4699 6.5506 C 0 0 0 0 0 0 -6.9269 6.9848 6.1694 C 0 0 0 0 0 0 -8.7278 6.9661 7.7167 O 0 0 0 0 0 0 -9.9942 7.4517 8.1378 C 0 0 0 0 0 0 -0.9986 3.5582 -1.1252 C 0 0 0 0 0 0 -3.3100 -1.9309 -3.2643 H 0 0 0 0 0 0 -3.9447 -2.0471 -1.6182 H 0 0 0 0 0 0 -4.8507 -1.1682 -2.8497 H 0 0 0 0 0 0 -4.1102 1.0980 -3.6042 H 0 0 0 0 0 0 -2.9017 3.1664 -3.0191 H 0 0 0 0 0 0 -1.9257 -1.0451 -0.5621 H 0 0 0 0 0 0 -0.6004 2.6607 2.0730 H 0 0 0 0 0 0 -2.4201 -0.4678 1.9202 H 0 0 0 0 0 0 -4.7502 -0.7283 2.6363 H 0 0 0 0 0 0 -6.0280 1.2310 3.4819 H 0 0 0 0 0 0 -4.9708 3.4317 3.6128 H 0 0 0 0 0 0 -2.6649 4.8219 6.0386 H 0 0 0 0 0 0 -1.3182 5.2172 8.0728 H 0 0 0 0 0 0 0.1405 7.2245 8.2404 H 0 0 0 0 0 0 0.2477 8.8449 6.3552 H 0 0 0 0 0 0 -1.0998 8.4646 4.3076 H 0 0 0 0 0 0 -4.7427 6.0812 5.2483 H 0 0 0 0 0 0 -6.5073 8.7528 3.2634 H 0 0 0 0 0 0 -8.7055 9.6081 3.9239 H 0 0 0 0 0 0 -9.8049 8.8305 5.9760 H 0 0 0 0 0 0 -6.4465 6.2556 6.8049 H 0 0 0 0 0 0 -9.9692 8.5273 8.3181 H 0 0 0 0 0 0 -10.7714 7.2249 7.4067 H 0 0 0 0 0 0 -10.2720 6.9676 9.0740 H 0 0 0 0 0 0 0.0398 3.5088 -1.4547 H 0 0 0 0 0 0 -1.4661 4.4067 -1.6249 H 0 0 0 0 0 0 -1.0110 3.7626 -0.0561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 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 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 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 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 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 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 61 1 0 0 0 38 39 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 39 64 1 0 0 0 40 65 1 0 0 0 40 66 1 0 0 0 40 67 1 0 0 0 M END > ZINC04594750 > 21_R_20_29_23_22 > 29.3235 > 5.87662e-05 > 1 > 21_R_20_29_23_22 $$$$ ZINC04595835 3D Structure written by MMmdl. 77 81 0 0 1 0 999 V2000 2.1584 0.3226 0.2185 C 0 0 0 0 0 0 0.9349 -0.3851 0.8269 C 0 0 0 0 0 0 -0.0315 -0.8408 -0.2761 C 0 0 0 0 0 0 0.1971 0.4718 1.8788 C 0 0 0 0 0 0 1.0634 0.9147 2.9623 N 0 0 0 0 0 0 1.4134 0.1877 4.0428 C 0 0 0 0 0 0 2.2173 0.8004 4.9132 N 0 0 0 0 0 0 2.3917 2.0478 4.3210 C 0 0 0 0 0 0 1.7113 2.1359 3.1537 C 0 0 0 0 0 0 1.7109 3.3489 2.3320 C 0 0 0 0 0 0 1.0433 3.4217 1.2993 O 0 0 0 0 0 0 2.5096 4.3446 2.8076 N 0 0 0 0 0 0 3.3303 4.2292 3.9109 C 0 0 0 0 0 0 4.1960 5.0780 4.1488 O 0 0 0 0 0 0 3.1391 3.1682 4.7565 N 0 0 0 0 0 0 3.6164 3.1959 6.1508 C 0 0 0 0 0 0 3.2465 4.4396 6.9626 C 0 0 0 0 0 0 4.1171 4.8906 7.9759 C 0 0 0 0 0 0 3.7951 6.0268 8.7432 C 0 0 0 0 0 0 2.5945 6.7206 8.5047 C 0 0 0 0 0 0 1.7122 6.2695 7.5056 C 0 0 0 0 0 0 2.0302 5.1284 6.7455 C 0 0 0 0 0 0 2.4801 5.6536 2.1196 C 0 0 0 0 0 0 1.7561 6.6532 3.0273 C 0 0 0 0 0 0 0.6093 6.4108 3.4006 O 0 0 0 0 0 0 2.4615 7.7317 3.3874 N 0 0 0 0 0 0 2.2805 8.4997 4.5676 C 0 0 0 0 0 0 1.0022 8.9750 4.9410 C 0 0 0 0 0 0 0.8401 9.7338 6.1148 C 0 0 0 0 0 0 1.9538 10.0310 6.9209 C 0 0 0 0 0 0 3.2319 9.5687 6.5529 C 0 0 0 0 0 0 3.4108 8.8000 5.3798 C 0 0 0 0 0 0 4.7942 8.3397 5.0003 C 0 0 0 0 0 0 5.1823 8.4176 3.8325 O 0 0 0 0 0 0 5.5254 7.7974 5.9817 N 0 0 0 0 0 0 6.8304 7.1770 5.7850 C 0 0 1 0 0 0 6.7709 6.5606 4.8846 H 0 0 0 0 0 0 7.9270 8.2365 5.5738 C 0 0 0 0 0 0 7.1857 6.2677 6.9509 C 0 0 0 0 0 0 7.1986 6.7664 8.2723 C 0 0 0 0 0 0 7.5410 5.9218 9.3464 C 0 0 0 0 0 0 7.8728 4.5747 9.1053 C 0 0 0 0 0 0 7.8631 4.0725 7.7897 C 0 0 0 0 0 0 7.5205 4.9170 6.7155 C 0 0 0 0 0 0 2.6436 -0.3047 -0.5299 H 0 0 0 0 0 0 1.8734 1.2560 -0.2686 H 0 0 0 0 0 0 2.9087 0.5558 0.9740 H 0 0 0 0 0 0 1.2990 -1.2835 1.3279 H 0 0 0 0 0 0 0.4660 -1.4958 -0.9921 H 0 0 0 0 0 0 -0.8752 -1.3930 0.1392 H 0 0 0 0 0 0 -0.4317 0.0103 -0.8288 H 0 0 0 0 0 0 -0.2770 1.3343 1.4120 H 0 0 0 0 0 0 -0.6177 -0.1056 2.3183 H 0 0 0 0 0 0 1.0681 -0.8250 4.1962 H 0 0 0 0 0 0 3.2527 2.3316 6.7067 H 0 0 0 0 0 0 4.7030 3.1008 6.1280 H 0 0 0 0 0 0 5.0414 4.3664 8.1692 H 0 0 0 0 0 0 4.4715 6.3610 9.5162 H 0 0 0 0 0 0 2.3452 7.5952 9.0876 H 0 0 0 0 0 0 0.7900 6.8003 7.3167 H 0 0 0 0 0 0 1.3314 4.7967 5.9910 H 0 0 0 0 0 0 3.4940 5.9905 1.8953 H 0 0 0 0 0 0 1.9633 5.6391 1.1591 H 0 0 0 0 0 0 3.4064 7.7669 3.0209 H 0 0 0 0 0 0 0.1376 8.7569 4.3300 H 0 0 0 0 0 0 -0.1414 10.0892 6.3928 H 0 0 0 0 0 0 1.8279 10.6189 7.8188 H 0 0 0 0 0 0 4.0810 9.8168 7.1730 H 0 0 0 0 0 0 5.0619 7.6333 6.8626 H 0 0 0 0 0 0 8.0216 8.8974 6.4353 H 0 0 0 0 0 0 8.8952 7.7618 5.4128 H 0 0 0 0 0 0 7.7225 8.8561 4.7002 H 0 0 0 0 0 0 6.9522 7.8006 8.4638 H 0 0 0 0 0 0 7.5520 6.3075 10.3556 H 0 0 0 0 0 0 8.1359 3.9267 9.9289 H 0 0 0 0 0 0 8.1175 3.0390 7.6039 H 0 0 0 0 0 0 7.5120 4.5224 5.7094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 3 49 1 0 0 0 3 50 1 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 52 1 0 0 0 4 53 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 54 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 23 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 55 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 57 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 64 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 2 0 0 0 30 67 1 0 0 0 31 32 1 0 0 0 31 68 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 69 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 38 70 1 0 0 0 38 71 1 0 0 0 38 72 1 0 0 0 39 44 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 73 1 0 0 0 41 42 1 0 0 0 41 74 1 0 0 0 42 43 2 0 0 0 42 75 1 0 0 0 43 44 1 0 0 0 43 76 1 0 0 0 44 77 1 0 0 0 M END > ZINC04595835 > 36_S_35_39_38_37 > -39.0941 > 8.43137e-05 > 1 > 36_S_35_39_38_37 $$$$ ZINC04595837 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.3196 -1.8805 2.0781 C 0 0 0 0 0 0 1.4456 -1.3924 1.3652 O 0 0 0 0 0 0 1.3679 -0.1472 0.7753 C 0 0 0 0 0 0 0.2248 0.6880 0.8514 C 0 0 0 0 0 0 0.2076 1.9528 0.2272 C 0 0 0 0 0 0 1.3497 2.3843 -0.4808 C 0 0 0 0 0 0 2.4890 1.5636 -0.5624 C 0 0 0 0 0 0 2.5071 0.2934 0.0639 C 0 0 0 0 0 0 3.5864 -0.5639 0.0253 O 0 0 0 0 0 0 4.7646 -0.1542 -0.6559 C 0 0 0 0 0 0 5.8653 -1.1997 -0.5903 C 0 0 0 0 0 0 5.7901 -2.2777 0.3194 C 0 0 0 0 0 0 6.8246 -3.2328 0.3753 C 0 0 0 0 0 0 7.9409 -3.1137 -0.4740 C 0 0 0 0 0 0 8.0234 -2.0382 -1.3788 C 0 0 0 0 0 0 6.9892 -1.0826 -1.4356 C 0 0 0 0 0 0 9.2072 -4.2823 -0.4052 Cl 0 0 0 0 0 0 -0.9983 2.7903 0.3289 C 0 0 0 0 0 0 -1.0722 3.9505 -0.2191 N 0 0 0 0 0 0 -2.2285 4.6409 -0.0665 N 0 0 0 0 0 0 -2.4513 5.8668 -0.5625 C 0 0 0 0 0 0 -1.6209 6.5156 -1.1972 O 0 0 0 0 0 0 -3.8222 6.4029 -0.2621 C 0 0 0 0 0 0 -4.9389 5.5806 -0.5296 C 0 0 0 0 0 0 -6.2356 6.0585 -0.2767 C 0 0 0 0 0 0 -6.4420 7.2889 0.2270 N 0 0 0 0 0 0 -5.3961 8.0975 0.4911 C 0 0 0 0 0 0 -4.0504 7.7040 0.2646 C 0 0 0 0 0 0 -3.0016 8.6070 0.5805 C 0 0 0 0 0 0 -3.2835 9.8807 1.1072 C 0 0 0 0 0 0 -4.6147 10.2688 1.3281 C 0 0 0 0 0 0 -5.6565 9.3762 1.0204 C 0 0 0 0 0 0 -7.4508 5.2568 -0.5436 C 0 0 0 0 0 0 -8.6763 5.8602 -0.9040 C 0 0 0 0 0 0 -9.8050 5.0587 -1.1600 C 0 0 0 0 0 0 -9.6770 3.6661 -1.0458 C 0 0 0 0 0 0 -8.5230 3.0650 -0.7037 N 0 0 0 0 0 0 -7.4503 3.8471 -0.4609 C 0 0 0 0 0 0 0.5465 -2.8718 2.4704 H 0 0 0 0 0 0 0.0758 -1.2393 2.9261 H 0 0 0 0 0 0 -0.5527 -1.9750 1.4302 H 0 0 0 0 0 0 -0.6539 0.3698 1.3899 H 0 0 0 0 0 0 1.3609 3.3498 -0.9678 H 0 0 0 0 0 0 3.3375 1.9358 -1.1149 H 0 0 0 0 0 0 4.5361 0.0374 -1.7056 H 0 0 0 0 0 0 5.1496 0.7675 -0.2170 H 0 0 0 0 0 0 4.9380 -2.3778 0.9770 H 0 0 0 0 0 0 6.7623 -4.0572 1.0703 H 0 0 0 0 0 0 8.8817 -1.9481 -2.0282 H 0 0 0 0 0 0 7.0606 -0.2593 -2.1313 H 0 0 0 0 0 0 -1.8451 2.3948 0.8925 H 0 0 0 0 0 0 -2.9610 4.2001 0.4667 H 0 0 0 0 0 0 -4.7949 4.6073 -0.9772 H 0 0 0 0 0 0 -1.9653 8.3480 0.4208 H 0 0 0 0 0 0 -2.4748 10.5615 1.3380 H 0 0 0 0 0 0 -4.8368 11.2468 1.7311 H 0 0 0 0 0 0 -6.6817 9.6663 1.1889 H 0 0 0 0 0 0 -8.7521 6.9346 -0.9893 H 0 0 0 0 0 0 -10.7490 5.5038 -1.4373 H 0 0 0 0 0 0 -10.5210 3.0190 -1.2342 H 0 0 0 0 0 0 -6.5522 3.3159 -0.1828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 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 32 2 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 37 38 1 0 0 0 38 61 1 0 0 0 M END > ZINC04595837 > -12.2066 > 7.14436e-05 > 1 $$$$ ZINC04618727 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -3.9346 -2.2786 1.3758 C 0 0 0 0 0 0 -3.6444 -1.3416 0.3653 C 0 0 0 0 0 0 -2.3859 -0.7095 0.3306 C 0 0 0 0 0 0 -1.4138 -1.0068 1.3098 C 0 0 0 0 0 0 -1.7063 -1.9529 2.3149 C 0 0 0 0 0 0 -2.9648 -2.5852 2.3498 C 0 0 0 0 0 0 -0.0481 -0.3445 1.2668 C 0 0 0 0 0 0 -0.1008 0.9606 0.6970 O 0 0 0 0 0 0 1.0741 1.6722 0.5953 C 0 0 0 0 0 0 1.0338 2.9623 0.0512 C 0 0 0 0 0 0 2.2321 3.6885 -0.0519 C 0 0 0 0 0 0 3.4400 3.1161 0.4009 C 0 0 0 0 0 0 3.3793 1.7993 0.9137 C 0 0 0 0 0 0 2.2222 1.1003 1.0141 N 0 0 0 0 0 0 4.5378 1.1767 1.3276 O 0 0 0 0 0 0 4.4662 -0.1549 1.8213 C 0 0 0 0 0 0 5.8517 -0.6891 2.1247 C 0 0 0 0 0 0 6.7716 -0.8771 1.0727 C 0 0 0 0 0 0 8.0637 -1.3700 1.3402 C 0 0 0 0 0 0 8.4388 -1.6783 2.6624 C 0 0 0 0 0 0 7.5222 -1.4927 3.7158 C 0 0 0 0 0 0 6.2300 -0.9990 3.4478 C 0 0 0 0 0 0 4.7634 3.8720 0.2905 C 0 0 1 0 0 0 4.4990 5.1957 -0.0454 O 0 0 0 0 0 0 5.5034 5.9584 0.5898 C 0 0 1 0 0 0 6.2726 6.2597 -0.1235 H 0 0 0 0 0 0 4.8858 7.1137 1.3637 C 0 0 1 0 0 0 3.8934 7.3621 0.9846 H 0 0 0 0 0 0 4.8277 6.6199 2.8164 C 0 0 2 0 0 0 5.0078 7.4381 3.5157 H 0 0 0 0 0 0 5.8746 5.6608 2.8976 O 0 0 0 0 0 0 6.0924 5.0507 1.6609 C 0 0 1 0 0 0 7.1558 4.8598 1.5082 H 0 0 0 0 0 0 5.3797 3.8719 1.5376 O 0 0 0 0 0 0 3.5016 5.9247 3.1786 C 0 0 0 0 0 0 3.5024 5.6644 4.5650 O 0 0 0 0 0 0 5.6901 8.2749 1.2406 O 0 0 0 0 0 0 5.7039 3.2828 -0.7635 C 0 0 0 0 0 0 6.7622 2.4174 -0.4026 C 0 0 0 0 0 0 7.6051 1.8645 -1.3860 C 0 0 0 0 0 0 7.3921 2.1646 -2.7445 C 0 0 0 0 0 0 6.3323 3.0126 -3.1175 C 0 0 0 0 0 0 5.4906 3.5635 -2.1312 C 0 0 0 0 0 0 -4.8999 -2.7635 1.4023 H 0 0 0 0 0 0 -4.3863 -1.1077 -0.3845 H 0 0 0 0 0 0 -2.1673 0.0058 -0.4492 H 0 0 0 0 0 0 -0.9653 -2.1949 3.0630 H 0 0 0 0 0 0 -3.1856 -3.3063 3.1235 H 0 0 0 0 0 0 0.6181 -0.9829 0.6842 H 0 0 0 0 0 0 0.3495 -0.2866 2.2817 H 0 0 0 0 0 0 0.0969 3.3836 -0.2815 H 0 0 0 0 0 0 2.2086 4.6808 -0.4765 H 0 0 0 0 0 0 3.8487 -0.1869 2.7204 H 0 0 0 0 0 0 4.0058 -0.8118 1.0812 H 0 0 0 0 0 0 6.4838 -0.6356 0.0592 H 0 0 0 0 0 0 8.7658 -1.5108 0.5314 H 0 0 0 0 0 0 9.4298 -2.0562 2.8689 H 0 0 0 0 0 0 7.8104 -1.7273 4.7303 H 0 0 0 0 0 0 5.5328 -0.8542 4.2604 H 0 0 0 0 0 0 2.6546 6.5736 2.9537 H 0 0 0 0 0 0 3.3518 4.9982 2.6253 H 0 0 0 0 0 0 4.2794 5.1524 4.7495 H 0 0 0 0 0 0 5.3674 8.9342 1.8367 H 0 0 0 0 0 0 6.9247 2.1658 0.6363 H 0 0 0 0 0 0 8.4107 1.2055 -1.0957 H 0 0 0 0 0 0 8.0369 1.7396 -3.5003 H 0 0 0 0 0 0 6.1621 3.2383 -4.1604 H 0 0 0 0 0 0 4.6744 4.2086 -2.4229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 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 51 1 0 0 0 11 12 1 0 0 0 11 52 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 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 59 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 37 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 38 43 2 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 40 65 1 0 0 0 41 42 2 0 0 0 41 66 1 0 0 0 42 43 1 0 0 0 42 67 1 0 0 0 43 68 1 0 0 0 M END > ZINC04618727 > 23_S_34_24_12_38 > 25_S_24_32_27_26 > 27_R_37_25_29_28 > 29_R_31_27_35_30 > 32_S_34_31_25_33 > 20.4892 > 7.21055e-05 > 1 > 23_S_34_24_12_38 > 25_S_24_32_27_26 > 27_R_37_25_29_28 > 29_R_31_27_35_30 > 32_S_34_31_25_33 $$$$ ZINC04621406 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 -4.1442 6.8500 1.2407 C 0 0 0 0 0 0 -2.9431 7.6477 1.0918 N 0 0 0 0 0 0 -2.8296 8.8476 0.4003 C 0 0 0 0 0 0 -1.5177 9.2404 0.5119 C 0 0 0 0 0 0 -0.8199 8.3065 1.2696 N 0 0 0 0 0 0 -1.7169 7.3754 1.5751 C 0 0 0 0 0 0 -1.3499 5.9501 2.5403 S 0 0 0 0 0 0 -0.5624 4.8942 1.3576 C 0 0 0 0 0 0 0.4212 4.0441 1.6663 C 0 0 0 0 0 0 0.9636 3.2321 0.5059 C 0 0 1 0 0 0 0.0897 3.7576 -0.6349 C 0 0 0 0 0 0 0.2018 3.3877 -1.9329 C 0 0 0 0 0 0 -0.6200 3.7560 -3.0972 C 0 0 0 0 0 0 -2.0293 3.6985 -3.0689 C 0 0 0 0 0 0 -2.7850 4.0427 -4.2067 C 0 0 0 0 0 0 -2.1420 4.4435 -5.4021 C 0 0 0 0 0 0 -0.7300 4.4878 -5.4304 C 0 0 0 0 0 0 0.0224 4.1446 -4.2900 C 0 0 0 0 0 0 -2.9098 4.8186 -6.6248 C 0 0 0 0 0 0 -2.3798 5.1634 -7.6829 O 0 0 0 0 0 0 -4.2427 4.7400 -6.4565 O 0 0 0 0 0 0 -5.0973 5.0717 -7.5361 C 0 0 0 0 0 0 -0.8373 4.7644 -0.0725 C 0 0 0 0 0 0 -1.6994 5.3979 -0.6801 O 0 0 0 0 0 0 2.4557 3.5587 0.2341 C 0 0 0 0 0 0 3.4225 3.3190 1.4112 C 0 0 0 0 0 0 4.8766 3.6538 1.0462 C 0 0 0 0 0 0 5.8464 3.4347 2.2130 C 0 0 0 0 0 0 7.1574 3.7462 1.7665 O 0 0 0 0 0 0 8.1995 3.6200 2.6590 C 0 0 0 0 0 0 8.0537 3.2019 4.0060 C 0 0 0 0 0 0 9.1795 3.1019 4.8473 C 0 0 0 0 0 0 10.4603 3.4169 4.3562 C 0 0 0 0 0 0 10.6140 3.8329 3.0207 C 0 0 0 0 0 0 9.4880 3.9326 2.1808 C 0 0 0 0 0 0 0.7375 1.7172 0.7345 C 0 0 0 0 0 0 -0.6316 1.4279 0.9475 O 0 0 0 0 0 0 -4.3753 6.7257 2.2987 H 0 0 0 0 0 0 -4.9849 7.3358 0.7460 H 0 0 0 0 0 0 -3.9890 5.8688 0.7907 H 0 0 0 0 0 0 -3.6620 9.3084 -0.1097 H 0 0 0 0 0 0 -1.0262 10.1152 0.1107 H 0 0 0 0 0 0 0.8093 3.9206 2.6654 H 0 0 0 0 0 0 0.9550 2.6487 -2.1571 H 0 0 0 0 0 0 -2.5399 3.3927 -2.1670 H 0 0 0 0 0 0 -3.8624 3.9963 -4.1448 H 0 0 0 0 0 0 -0.2157 4.7905 -6.3319 H 0 0 0 0 0 0 1.1009 4.1895 -4.3338 H 0 0 0 0 0 0 -4.9444 6.1056 -7.8487 H 0 0 0 0 0 0 -4.9146 4.4190 -8.3908 H 0 0 0 0 0 0 -6.1384 4.9567 -7.2352 H 0 0 0 0 0 0 2.7989 2.9819 -0.6257 H 0 0 0 0 0 0 2.5374 4.6054 -0.0656 H 0 0 0 0 0 0 3.1271 3.9275 2.2664 H 0 0 0 0 0 0 3.3732 2.2802 1.7363 H 0 0 0 0 0 0 5.1936 3.0428 0.2001 H 0 0 0 0 0 0 4.9446 4.6920 0.7181 H 0 0 0 0 0 0 5.5689 4.0770 3.0505 H 0 0 0 0 0 0 5.7988 2.3963 2.5450 H 0 0 0 0 0 0 7.0888 2.9527 4.4195 H 0 0 0 0 0 0 9.0593 2.7833 5.8724 H 0 0 0 0 0 0 11.3230 3.3404 5.0024 H 0 0 0 0 0 0 11.5946 4.0767 2.6386 H 0 0 0 0 0 0 9.6105 4.2530 1.1566 H 0 0 0 0 0 0 1.2955 1.3668 1.6030 H 0 0 0 0 0 0 1.0919 1.1426 -0.1226 H 0 0 0 0 0 0 -0.7379 0.4946 1.0598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 6 7 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 43 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 23 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 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 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 28 1 0 0 0 27 56 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 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 37 67 1 0 0 0 M END > ZINC04621406 > 10_R_36_11_9_25 > 21.7119 > 9.09976e-05 > 1 > 10_R_36_11_9_25 $$$$ ZINC04627913 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.0225 0.8806 -0.5624 C 0 0 0 0 0 0 -0.7722 1.6017 -0.0864 C 0 0 0 0 0 0 -0.9406 2.9421 0.6631 C 0 0 1 0 0 0 0.3372 3.8168 0.5691 C 0 0 2 0 0 0 0.3573 4.2930 -0.4129 H 0 0 0 0 0 0 1.5936 2.9573 0.6037 C 0 0 0 0 0 0 1.5496 1.6724 0.1877 C 0 0 0 0 0 0 0.3719 1.0640 -0.2680 N 0 0 0 0 0 0 2.9756 0.6183 0.1827 S 0 0 0 0 0 0 2.3955 -0.9424 -0.5557 C 0 0 0 0 0 0 3.4951 -1.9975 -0.6657 C 0 0 0 0 0 0 4.6369 -1.8252 -0.2365 O 0 0 0 0 0 0 3.0621 -3.1098 -1.2712 O 0 0 0 0 0 0 3.9620 -4.1908 -1.4512 C 0 0 0 0 0 0 3.3012 -5.3742 -2.1322 C 0 0 0 0 0 0 3.5107 -6.6797 -1.6406 C 0 0 0 0 0 0 2.9116 -7.7822 -2.2814 C 0 0 0 0 0 0 2.1052 -7.5836 -3.4189 C 0 0 0 0 0 0 1.8994 -6.2825 -3.9171 C 0 0 0 0 0 0 2.4985 -5.1801 -3.2764 C 0 0 0 0 0 0 2.8033 3.5462 1.0915 C 0 0 0 0 0 0 3.7724 4.0539 1.4736 N 0 0 0 0 0 0 0.3616 4.8959 1.6071 C 0 0 0 0 0 0 0.3055 6.2603 1.5493 C 0 0 0 0 0 0 0.3640 6.7198 2.8939 C 0 0 0 0 0 0 0.4470 5.6009 3.6727 C 0 0 0 0 0 0 0.4344 4.4792 2.9026 O 0 0 0 0 0 0 -2.1770 3.7416 0.2072 C 0 0 0 0 0 0 -2.2785 4.0889 -0.9688 O 0 0 0 0 0 0 -3.0751 4.0416 1.1640 N 0 0 0 0 0 0 -4.3037 4.7451 1.0463 C 0 0 0 0 0 0 -4.8267 5.3369 2.2163 C 0 0 0 0 0 0 -6.0517 6.0308 2.1803 C 0 0 0 0 0 0 -6.7698 6.1316 0.9741 C 0 0 0 0 0 0 -6.2626 5.5340 -0.1949 C 0 0 0 0 0 0 -5.0377 4.8398 -0.1610 C 0 0 0 0 0 0 -1.8034 -0.1657 -0.7778 H 0 0 0 0 0 0 -2.8028 0.9106 0.1979 H 0 0 0 0 0 0 -2.4004 1.3401 -1.4764 H 0 0 0 0 0 0 -1.0773 2.6652 1.7092 H 0 0 0 0 0 0 1.5819 -1.3434 0.0479 H 0 0 0 0 0 0 1.9976 -0.7401 -1.5497 H 0 0 0 0 0 0 4.8098 -3.8672 -2.0569 H 0 0 0 0 0 0 4.3561 -4.5027 -0.4826 H 0 0 0 0 0 0 4.1304 -6.8394 -0.7700 H 0 0 0 0 0 0 3.0717 -8.7808 -1.9009 H 0 0 0 0 0 0 1.6461 -8.4294 -3.9105 H 0 0 0 0 0 0 1.2829 -6.1295 -4.7912 H 0 0 0 0 0 0 2.3404 -4.1832 -3.6621 H 0 0 0 0 0 0 0.2357 6.8556 0.6495 H 0 0 0 0 0 0 0.3543 7.7411 3.2468 H 0 0 0 0 0 0 0.5217 5.4316 4.7377 H 0 0 0 0 0 0 -2.8023 3.8065 2.1052 H 0 0 0 0 0 0 -4.2898 5.2733 3.1516 H 0 0 0 0 0 0 -6.4407 6.4875 3.0788 H 0 0 0 0 0 0 -7.7094 6.6648 0.9452 H 0 0 0 0 0 0 -6.8133 5.6059 -1.1215 H 0 0 0 0 0 0 -4.6829 4.3832 -1.0731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 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 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 22 3 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 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC04627913 > 4_R_23_6_3_5 > 16.8543 > 6.93527e-05 > 1 > 3_R_28_2_4_40 > 4_R_23_6_3_5 $$$$ ZINC04627913 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.6721 2.3303 -2.6970 C 0 0 0 0 0 0 -0.7312 2.8684 -1.9022 C 0 0 0 0 0 0 -0.8526 4.2993 -1.3513 C 0 0 2 0 0 0 0.4083 4.7461 -0.5588 C 0 0 2 0 0 0 0.5054 5.8207 -0.7201 H 0 0 0 0 0 0 1.6777 4.1044 -1.1494 C 0 0 2 0 0 0 1.5059 2.5969 -1.3165 C 0 0 0 0 0 0 0.3938 2.0785 -1.6606 N 0 0 0 0 0 0 2.9324 1.5330 -1.0420 S 0 0 0 0 0 0 2.2369 -0.1290 -1.2968 C 0 0 0 0 0 0 3.2778 -1.2358 -1.1494 C 0 0 0 0 0 0 4.4837 -1.0103 -1.0421 O 0 0 0 0 0 0 2.7209 -2.4521 -1.1651 O 0 0 0 0 0 0 3.5535 -3.5928 -1.0349 C 0 0 0 0 0 0 2.7550 -4.8823 -1.0348 C 0 0 0 0 0 0 3.0307 -5.8841 -0.0808 C 0 0 0 0 0 0 2.3012 -7.0895 -0.0888 C 0 0 0 0 0 0 1.2970 -7.2992 -1.0538 C 0 0 0 0 0 0 1.0234 -6.3042 -2.0123 C 0 0 0 0 0 0 1.7530 -5.0991 -2.0044 C 0 0 0 0 0 0 2.8961 4.4807 -0.4095 C 0 0 0 0 0 0 3.8524 4.7881 0.1672 N 0 0 0 0 0 0 0.3172 4.5635 0.9329 C 0 0 0 0 0 0 0.3401 5.4322 1.9881 C 0 0 0 0 0 0 0.2052 4.6415 3.1624 C 0 0 0 0 0 0 0.1106 3.3473 2.7380 C 0 0 0 0 0 0 0.1726 3.2834 1.3807 O 0 0 0 0 0 0 -2.1597 4.6819 -0.6301 C 0 0 0 0 0 0 -2.6104 5.8156 -0.7831 O 0 0 0 0 0 0 -2.7173 3.7338 0.1437 N 0 0 0 0 0 0 -3.8866 3.7987 0.9458 C 0 0 0 0 0 0 -4.0017 2.8639 1.9968 C 0 0 0 0 0 0 -5.1418 2.8547 2.8236 C 0 0 0 0 0 0 -6.1815 3.7768 2.6008 C 0 0 0 0 0 0 -6.0804 4.7054 1.5478 C 0 0 0 0 0 0 -4.9409 4.7161 0.7200 C 0 0 0 0 0 0 1.8221 4.5065 -2.1517 H 0 0 0 0 0 0 -1.5667 1.3325 -3.0993 H 0 0 0 0 0 0 -2.5662 2.8770 -2.9628 H 0 0 0 0 0 0 -0.8551 4.9014 -2.2617 H 0 0 0 0 0 0 1.4341 -0.2944 -0.5785 H 0 0 0 0 0 0 1.8012 -0.1871 -2.2938 H 0 0 0 0 0 0 4.2679 -3.6233 -1.8589 H 0 0 0 0 0 0 4.1285 -3.5218 -0.1101 H 0 0 0 0 0 0 3.8015 -5.7311 0.6609 H 0 0 0 0 0 0 2.5128 -7.8540 0.6449 H 0 0 0 0 0 0 0.7379 -8.2239 -1.0599 H 0 0 0 0 0 0 0.2548 -6.4657 -2.7544 H 0 0 0 0 0 0 1.5419 -4.3386 -2.7423 H 0 0 0 0 0 0 0.4398 6.5066 1.9247 H 0 0 0 0 0 0 0.1826 4.9781 4.1889 H 0 0 0 0 0 0 0.0020 2.3986 3.2440 H 0 0 0 0 0 0 -2.1643 2.8954 0.2391 H 0 0 0 0 0 0 -3.2118 2.1511 2.1835 H 0 0 0 0 0 0 -5.2183 2.1402 3.6302 H 0 0 0 0 0 0 -7.0564 3.7715 3.2350 H 0 0 0 0 0 0 -6.8781 5.4122 1.3711 H 0 0 0 0 0 0 -4.8984 5.4336 -0.0858 H 0 0 0 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 21 1 0 0 0 6 37 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 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 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 22 3 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 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC04627913 > 4_R_23_6_3_5 > 6_S_7_21_4_37 > 4.2528 > 5.20323e-05 > 1 > 3_S_28_2_4_40 > 4_R_23_6_3_5 > 6_S_7_21_4_37 $$$$ ZINC04633159 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 6.0151 -1.5847 -11.9889 C 0 0 0 0 0 0 6.7203 -1.8646 -10.7887 O 0 0 0 0 0 0 6.0077 -1.9014 -9.6105 C 0 0 0 0 0 0 6.7295 -2.1810 -8.4354 C 0 0 0 0 0 0 6.0827 -2.2387 -7.1865 C 0 0 0 0 0 0 4.6919 -2.0168 -7.0789 C 0 0 0 0 0 0 3.9695 -1.7357 -8.2602 C 0 0 0 0 0 0 4.6136 -1.6782 -9.5114 C 0 0 0 0 0 0 4.0113 -2.0749 -5.7709 C 0 0 0 0 0 0 2.9867 -1.1637 -5.4311 C 0 0 0 0 0 0 2.3398 -1.2303 -4.1774 C 0 0 0 0 0 0 2.7792 -2.2470 -3.3045 C 0 0 0 0 0 0 3.7566 -3.1295 -3.5951 N 0 0 0 0 0 0 4.3493 -3.0400 -4.8005 C 0 0 0 0 0 0 1.2667 -0.2789 -3.8047 C 0 0 0 0 0 0 0.9551 0.0650 -2.4799 C 0 0 0 0 0 0 -0.0867 0.9778 -2.2982 C 0 0 0 0 0 0 -0.7576 1.5012 -3.3195 N 0 0 0 0 0 0 -0.4021 1.1277 -4.5479 C 0 0 0 0 0 0 0.5784 0.2664 -4.8221 N 0 0 0 0 0 0 -1.1456 1.7117 -5.6917 C 0 0 0 0 0 0 -0.8301 1.3479 -7.0243 C 0 0 0 0 0 0 -1.5354 1.9024 -8.1112 C 0 0 0 0 0 0 -2.5681 2.8301 -7.8810 C 0 0 0 0 0 0 -2.8946 3.2022 -6.5639 C 0 0 0 0 0 0 -2.1883 2.6468 -5.4781 C 0 0 0 0 0 0 -0.4825 1.3905 -1.0881 N 0 0 0 0 0 0 0.0529 0.9960 0.2033 C 0 0 0 0 0 0 -0.6697 1.7027 1.3574 C 0 0 0 0 0 0 -0.1132 1.2931 2.7290 C 0 0 0 0 0 0 -0.8064 1.9666 3.8092 N 0 0 0 0 0 0 -0.6795 3.2992 4.1819 C 0 0 0 0 0 0 -1.5204 3.4911 5.2545 C 0 0 0 0 0 0 -2.1667 2.2957 5.5568 N 0 0 0 0 0 0 -1.6953 1.4377 4.6623 C 0 0 0 0 0 0 6.7132 -1.5908 -12.8259 H 0 0 0 0 0 0 5.2539 -2.3399 -12.1893 H 0 0 0 0 0 0 5.5483 -0.5994 -11.9564 H 0 0 0 0 0 0 7.7944 -2.3513 -8.4951 H 0 0 0 0 0 0 6.6740 -2.4471 -6.3069 H 0 0 0 0 0 0 2.9028 -1.5698 -8.2193 H 0 0 0 0 0 0 4.0128 -1.4624 -10.3811 H 0 0 0 0 0 0 2.7003 -0.3980 -6.1370 H 0 0 0 0 0 0 2.3290 -2.3675 -2.3304 H 0 0 0 0 0 0 5.1195 -3.7715 -4.9963 H 0 0 0 0 0 0 1.4967 -0.3430 -1.6422 H 0 0 0 0 0 0 -0.0410 0.6365 -7.2189 H 0 0 0 0 0 0 -1.2831 1.6145 -9.1215 H 0 0 0 0 0 0 -3.1096 3.2556 -8.7137 H 0 0 0 0 0 0 -3.6872 3.9141 -6.3838 H 0 0 0 0 0 0 -2.4520 2.9435 -4.4734 H 0 0 0 0 0 0 -1.2485 2.0471 -1.1089 H 0 0 0 0 0 0 -0.0414 -0.0860 0.3076 H 0 0 0 0 0 0 1.1183 1.2300 0.2292 H 0 0 0 0 0 0 -0.5797 2.7836 1.2389 H 0 0 0 0 0 0 -1.7360 1.4737 1.3197 H 0 0 0 0 0 0 -0.2042 0.2152 2.8710 H 0 0 0 0 0 0 0.9481 1.5341 2.8001 H 0 0 0 0 0 0 -0.0225 3.9874 3.6708 H 0 0 0 0 0 0 -1.7080 4.3880 5.8278 H 0 0 0 0 0 0 -2.0055 0.4031 4.6275 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 15 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 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 27 1 0 0 0 18 19 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 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 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 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 35 61 1 0 0 0 M END > ZINC04633159 > -95.7158 > 9.65174e-05 > 1 $$$$ ZINC04633320 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -14.4055 0.3745 -1.1054 C 0 0 0 0 0 0 -13.3223 -0.5831 -1.6095 C 0 0 0 0 0 0 -12.0479 -0.0590 -1.2801 O 0 0 0 0 0 0 -10.9405 -0.7420 -1.6291 C 0 0 0 0 0 0 -10.9668 -1.8169 -2.2312 O 0 0 0 0 0 0 -9.6794 -0.0622 -1.2118 C 0 0 0 0 0 0 -8.4368 -0.6636 -1.5107 C 0 0 0 0 0 0 -7.2294 -0.0470 -1.1292 C 0 0 0 0 0 0 -7.2375 1.1809 -0.4356 C 0 0 0 0 0 0 -8.4796 1.7919 -0.1415 C 0 0 0 0 0 0 -9.6867 1.1742 -0.5238 C 0 0 0 0 0 0 -5.9757 1.7413 -0.0982 N 0 0 0 0 0 0 -5.6660 2.7503 0.7351 C 0 0 0 0 0 0 -6.4828 3.3942 1.3887 O 0 0 0 0 0 0 -4.1832 3.0961 0.8663 C 0 0 0 0 0 0 -3.0451 1.9320 0.0394 S 0 0 0 0 0 0 -1.4045 2.5210 0.3623 C 0 0 0 0 0 0 -0.2489 1.8435 -0.0843 C 0 0 0 0 0 0 1.0100 2.4081 0.2380 C 0 0 0 0 0 0 1.0245 3.6130 0.9690 C 0 0 0 0 0 0 -0.1829 4.2163 1.3675 C 0 0 0 0 0 0 -1.3754 3.6665 1.0664 N 0 0 0 0 0 0 -0.2256 5.4820 2.1332 C 0 0 0 0 0 0 0.7891 6.4576 1.9879 C 0 0 0 0 0 0 0.7546 7.6597 2.7224 C 0 0 0 0 0 0 -0.3005 7.9066 3.6191 C 0 0 0 0 0 0 -1.3195 6.9503 3.7769 C 0 0 0 0 0 0 -1.2792 5.7506 3.0397 C 0 0 0 0 0 0 2.3022 1.8113 -0.1531 C 0 0 0 0 0 0 2.6990 0.5430 0.3230 C 0 0 0 0 0 0 3.9381 -0.0152 -0.0480 C 0 0 0 0 0 0 4.8152 0.6945 -0.9038 C 0 0 0 0 0 0 4.4234 1.9638 -1.3701 C 0 0 0 0 0 0 3.1829 2.5172 -0.9988 C 0 0 0 0 0 0 6.0433 0.2291 -1.3179 O 0 0 0 0 0 0 6.4444 -1.0671 -0.8987 C 0 0 0 0 0 0 -0.3515 0.6133 -0.8633 C 0 0 0 0 0 0 -0.4298 -0.3632 -1.4793 N 0 0 0 0 0 0 -15.3993 -0.0037 -1.3451 H 0 0 0 0 0 0 -14.3463 0.4983 -0.0238 H 0 0 0 0 0 0 -14.3023 1.3585 -1.5631 H 0 0 0 0 0 0 -13.4033 -0.7083 -2.6903 H 0 0 0 0 0 0 -13.4473 -1.5667 -1.1542 H 0 0 0 0 0 0 -8.4052 -1.6072 -2.0377 H 0 0 0 0 0 0 -6.2956 -0.5331 -1.3727 H 0 0 0 0 0 0 -8.5367 2.7395 0.3721 H 0 0 0 0 0 0 -10.6170 1.6671 -0.2811 H 0 0 0 0 0 0 -5.1665 1.2968 -0.5079 H 0 0 0 0 0 0 -3.9337 3.1403 1.9269 H 0 0 0 0 0 0 -4.0259 4.0963 0.4619 H 0 0 0 0 0 0 1.9703 4.0592 1.2395 H 0 0 0 0 0 0 1.6022 6.2949 1.2965 H 0 0 0 0 0 0 1.5368 8.3943 2.5951 H 0 0 0 0 0 0 -0.3302 8.8284 4.1825 H 0 0 0 0 0 0 -2.1341 7.1352 4.4625 H 0 0 0 0 0 0 -2.0691 5.0252 3.1727 H 0 0 0 0 0 0 2.0446 -0.0132 0.9786 H 0 0 0 0 0 0 4.1916 -0.9904 0.3384 H 0 0 0 0 0 0 5.0840 2.5161 -2.0225 H 0 0 0 0 0 0 2.9041 3.4920 -1.3719 H 0 0 0 0 0 0 7.4215 -1.2962 -1.3237 H 0 0 0 0 0 0 6.5358 -1.1243 0.1867 H 0 0 0 0 0 0 5.7473 -1.8317 -1.2445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 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 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 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 29 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 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 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 37 38 3 0 0 0 M END > ZINC04633320 > -25.9863 > 0.000113255 > 1 $$$$ ZINC04633323 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.9083 -0.4068 -1.1878 C 0 0 0 0 0 0 4.6230 0.3179 -0.8454 C 0 0 0 0 0 0 3.7615 0.7546 -1.8710 C 0 0 0 0 0 0 2.5639 1.4225 -1.5503 C 0 0 0 0 0 0 2.2046 1.6568 -0.2046 C 0 0 0 0 0 0 3.0779 1.2197 0.8146 C 0 0 0 0 0 0 4.2776 0.5523 0.5001 C 0 0 0 0 0 0 0.9571 2.3650 0.1413 C 0 0 0 0 0 0 1.0542 3.6000 0.8133 C 0 0 0 0 0 0 -0.1084 4.3121 1.1617 C 0 0 0 0 0 0 -1.3358 3.8360 0.8759 N 0 0 0 0 0 0 -1.4435 2.6557 0.2398 C 0 0 0 0 0 0 -0.3376 1.8714 -0.1544 C 0 0 0 0 0 0 -0.5257 0.5880 -0.8242 C 0 0 0 0 0 0 -0.6730 -0.4289 -1.3568 N 0 0 0 0 0 0 -3.1208 2.1648 -0.0584 S 0 0 0 0 0 0 -4.1765 3.4774 0.6469 C 0 0 0 0 0 0 -5.6803 3.2406 0.5094 C 0 0 0 0 0 0 -6.4531 4.0875 0.9501 O 0 0 0 0 0 0 -6.0552 2.1017 -0.0998 N 0 0 0 0 0 0 -7.3493 1.5879 -0.3880 C 0 0 0 0 0 0 -8.5555 2.1538 0.0896 C 0 0 0 0 0 0 -9.7960 1.5730 -0.2400 C 0 0 0 0 0 0 -9.8593 0.4143 -1.0495 C 0 0 0 0 0 0 -8.6528 -0.1500 -1.5192 C 0 0 0 0 0 0 -7.4121 0.4297 -1.1903 C 0 0 0 0 0 0 -11.1572 -0.2241 -1.4168 C 0 0 0 0 0 0 -11.2442 -1.2335 -2.1185 O 0 0 0 0 0 0 -12.2238 0.4150 -0.9032 O 0 0 0 0 0 0 -13.5233 -0.0808 -1.1714 C 0 0 0 0 0 0 -0.0634 5.6188 1.8547 C 0 0 0 0 0 0 1.0201 6.5090 1.6642 C 0 0 0 0 0 0 1.0690 7.7499 2.3299 C 0 0 0 0 0 0 0.0301 8.1224 3.2018 C 0 0 0 0 0 0 -1.0563 7.2524 3.4037 C 0 0 0 0 0 0 -1.0993 6.0132 2.7351 C 0 0 0 0 0 0 6.6682 -0.2365 -0.4247 H 0 0 0 0 0 0 5.7270 -1.4795 -1.2591 H 0 0 0 0 0 0 6.3076 -0.0618 -2.1420 H 0 0 0 0 0 0 4.0131 0.5777 -2.9071 H 0 0 0 0 0 0 1.9130 1.7536 -2.3466 H 0 0 0 0 0 0 2.8224 1.3936 1.8499 H 0 0 0 0 0 0 4.9285 0.2195 1.2961 H 0 0 0 0 0 0 2.0288 3.9936 1.0622 H 0 0 0 0 0 0 -3.9432 3.5890 1.7061 H 0 0 0 0 0 0 -3.9320 4.4254 0.1671 H 0 0 0 0 0 0 -5.2750 1.5435 -0.4160 H 0 0 0 0 0 0 -8.5618 3.0328 0.7156 H 0 0 0 0 0 0 -10.6968 2.0323 0.1406 H 0 0 0 0 0 0 -8.6748 -1.0364 -2.1381 H 0 0 0 0 0 0 -6.5076 -0.0269 -1.5658 H 0 0 0 0 0 0 -13.7248 -0.0823 -2.2434 H 0 0 0 0 0 0 -13.6362 -1.0983 -0.7946 H 0 0 0 0 0 0 -14.2688 0.5479 -0.6849 H 0 0 0 0 0 0 1.8222 6.2491 0.9898 H 0 0 0 0 0 0 1.9028 8.4180 2.1683 H 0 0 0 0 0 0 0.0643 9.0744 3.7122 H 0 0 0 0 0 0 -1.8590 7.5342 4.0701 H 0 0 0 0 0 0 -1.9404 5.3553 2.9008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 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 31 1 0 0 0 11 12 2 0 0 0 12 13 1 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 17 18 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 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 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 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 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC04633323 > -28.4793 > 0.000119495 > 1 $$$$ ZINC04633331 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 13.9574 1.5073 0.2831 C 0 0 0 0 0 0 12.4480 1.6036 0.3632 C 0 0 0 0 0 0 11.7851 1.3309 1.5765 C 0 0 0 0 0 0 10.3811 1.4160 1.6493 C 0 0 0 0 0 0 9.6243 1.7826 0.5149 C 0 0 0 0 0 0 10.2944 2.0376 -0.7052 C 0 0 0 0 0 0 11.6988 1.9524 -0.7784 C 0 0 0 0 0 0 8.1271 1.8541 0.6106 C 0 0 0 0 0 0 7.4961 1.1664 1.4139 O 0 0 0 0 0 0 7.5312 2.7545 -0.1743 N 0 0 0 0 0 0 6.1407 2.9113 -0.1300 N 0 0 0 0 0 0 5.5483 3.8091 -0.9212 C 0 0 0 0 0 0 6.1981 4.5163 -1.6909 O 0 0 0 0 0 0 4.0307 3.9535 -0.8371 C 0 0 0 0 0 0 3.1645 2.4803 -0.2029 S 0 0 0 0 0 0 1.4356 2.8693 -0.2275 C 0 0 0 0 0 0 0.4362 1.9357 0.1244 C 0 0 0 0 0 0 -0.9135 2.3631 0.0645 C 0 0 0 0 0 0 -1.1673 3.6926 -0.3282 C 0 0 0 0 0 0 -0.1022 4.5509 -0.6578 C 0 0 0 0 0 0 1.1778 4.1336 -0.6087 N 0 0 0 0 0 0 -0.3119 5.9552 -1.0738 C 0 0 0 0 0 0 -1.4100 6.7037 -0.5876 C 0 0 0 0 0 0 -1.6165 8.0384 -0.9893 C 0 0 0 0 0 0 -0.7240 8.6489 -1.8889 C 0 0 0 0 0 0 0.3741 7.9221 -2.3830 C 0 0 0 0 0 0 0.5751 6.5881 -1.9773 C 0 0 0 0 0 0 -2.0646 1.5000 0.3949 C 0 0 0 0 0 0 -2.3501 0.3381 -0.3543 C 0 0 0 0 0 0 -3.4563 -0.4748 -0.0378 C 0 0 0 0 0 0 -4.3103 -0.1336 1.0390 C 0 0 0 0 0 0 -4.0313 1.0309 1.7793 C 0 0 0 0 0 0 -2.9231 1.8394 1.4613 C 0 0 0 0 0 0 -5.4126 -0.8662 1.4197 O 0 0 0 0 0 0 -5.6877 -2.0727 0.7231 C 0 0 0 0 0 0 0.7835 0.5829 0.5489 C 0 0 0 0 0 0 1.0538 -0.4912 0.8837 N 0 0 0 0 0 0 14.4145 1.7543 1.2417 H 0 0 0 0 0 0 14.2551 0.4944 0.0110 H 0 0 0 0 0 0 14.3531 2.1951 -0.4647 H 0 0 0 0 0 0 12.3480 1.0511 2.4556 H 0 0 0 0 0 0 9.8800 1.1984 2.5826 H 0 0 0 0 0 0 9.7409 2.2906 -1.5979 H 0 0 0 0 0 0 12.1976 2.1499 -1.7166 H 0 0 0 0 0 0 7.9656 3.3948 -0.8257 H 0 0 0 0 0 0 5.6987 2.2698 0.5195 H 0 0 0 0 0 0 3.6477 4.1861 -1.8311 H 0 0 0 0 0 0 3.8003 4.8070 -0.1992 H 0 0 0 0 0 0 -2.1872 4.0420 -0.3950 H 0 0 0 0 0 0 -2.1009 6.2587 0.1126 H 0 0 0 0 0 0 -2.4588 8.5952 -0.6044 H 0 0 0 0 0 0 -0.8796 9.6728 -2.1977 H 0 0 0 0 0 0 1.0640 8.3862 -3.0731 H 0 0 0 0 0 0 1.4222 6.0416 -2.3664 H 0 0 0 0 0 0 -1.7113 0.0617 -1.1807 H 0 0 0 0 0 0 -3.6270 -1.3557 -0.6375 H 0 0 0 0 0 0 -4.6758 1.3030 2.6025 H 0 0 0 0 0 0 -2.7284 2.7264 2.0464 H 0 0 0 0 0 0 -6.5700 -2.5444 1.1554 H 0 0 0 0 0 0 -5.8974 -1.8854 -0.3308 H 0 0 0 0 0 0 -4.8612 -2.7798 0.8080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 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 14 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 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 28 1 0 0 0 19 20 2 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 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 33 2 0 0 0 28 29 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 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 3 0 0 0 M END > ZINC04633331 > -43.1349 > 6.89909e-05 > 1 $$$$ ZINC04633334 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.7603 -0.2698 -2.1994 C 0 0 0 0 0 0 -6.6381 0.8630 -1.3523 O 0 0 0 0 0 0 -7.7924 1.4563 -0.8793 C 0 0 0 0 0 0 -9.0987 1.0071 -1.1961 C 0 0 0 0 0 0 -10.2264 1.6679 -0.6737 C 0 0 0 0 0 0 -10.0626 2.7822 0.1682 C 0 0 0 0 0 0 -8.7709 3.2378 0.4900 C 0 0 0 0 0 0 -7.6333 2.5760 -0.0313 C 0 0 0 0 0 0 -6.2928 2.9591 0.2330 N 0 0 0 0 0 0 -5.7841 3.9317 1.0062 C 0 0 0 0 0 0 -6.4530 4.7217 1.6680 O 0 0 0 0 0 0 -4.2600 4.0426 1.0470 C 0 0 0 0 0 0 -3.3674 2.7403 0.1293 S 0 0 0 0 0 0 -1.6393 3.0691 0.3374 C 0 0 0 0 0 0 -0.6346 2.2491 -0.2214 C 0 0 0 0 0 0 0.7147 2.6093 0.0160 C 0 0 0 0 0 0 0.9645 3.7665 0.7807 C 0 0 0 0 0 0 -0.1059 4.5226 1.2938 C 0 0 0 0 0 0 -1.3862 4.1670 1.0721 N 0 0 0 0 0 0 0.0984 5.7469 2.1000 C 0 0 0 0 0 0 1.2375 6.5650 1.9097 C 0 0 0 0 0 0 1.4378 7.7263 2.6823 C 0 0 0 0 0 0 0.4977 8.0901 3.6631 C 0 0 0 0 0 0 -0.6418 7.2913 3.8669 C 0 0 0 0 0 0 -0.8362 6.1316 3.0913 C 0 0 0 0 0 0 1.8694 1.8479 -0.4971 C 0 0 0 0 0 0 2.1164 0.5249 -0.0796 C 0 0 0 0 0 0 3.2278 -0.1863 -0.5666 C 0 0 0 0 0 0 4.1238 0.4182 -1.4816 C 0 0 0 0 0 0 3.8913 1.7475 -1.9024 C 0 0 0 0 0 0 2.7660 2.4497 -1.4034 C 0 0 0 0 0 0 4.7965 2.2904 -2.7909 O 0 0 0 0 0 0 4.5639 3.6010 -3.2834 C 0 0 0 0 0 0 5.2333 -0.2185 -1.9976 O 0 0 0 0 0 0 5.4674 -1.5711 -1.6367 C 0 0 0 0 0 0 -0.9763 1.0808 -1.0274 C 0 0 0 0 0 0 -1.2426 0.1527 -1.6654 N 0 0 0 0 0 0 -5.7658 -0.6179 -2.4789 H 0 0 0 0 0 0 -7.2673 -1.0930 -1.6941 H 0 0 0 0 0 0 -7.2938 -0.0247 -3.1187 H 0 0 0 0 0 0 -9.2637 0.1567 -1.8390 H 0 0 0 0 0 0 -11.2191 1.3196 -0.9199 H 0 0 0 0 0 0 -10.9270 3.2912 0.5694 H 0 0 0 0 0 0 -8.6816 4.0964 1.1373 H 0 0 0 0 0 0 -5.6029 2.3861 -0.2360 H 0 0 0 0 0 0 -3.9423 4.0211 2.0897 H 0 0 0 0 0 0 -3.9754 5.0167 0.6486 H 0 0 0 0 0 0 1.9839 4.0568 0.9889 H 0 0 0 0 0 0 1.9663 6.3123 1.1545 H 0 0 0 0 0 0 2.3120 8.3403 2.5199 H 0 0 0 0 0 0 0.6480 8.9811 4.2560 H 0 0 0 0 0 0 -1.3691 7.5669 4.6171 H 0 0 0 0 0 0 -1.7164 5.5279 3.2604 H 0 0 0 0 0 0 1.4459 0.0465 0.6201 H 0 0 0 0 0 0 3.3713 -1.1979 -0.2204 H 0 0 0 0 0 0 2.5648 3.4651 -1.7068 H 0 0 0 0 0 0 5.3509 3.8626 -3.9907 H 0 0 0 0 0 0 3.6118 3.6661 -3.8118 H 0 0 0 0 0 0 4.5854 4.3384 -2.4801 H 0 0 0 0 0 0 6.3621 -1.9283 -2.1465 H 0 0 0 0 0 0 5.6367 -1.6739 -0.5641 H 0 0 0 0 0 0 4.6387 -2.2136 -1.9372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 26 1 0 0 0 17 18 2 0 0 0 17 48 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 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 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 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 3 0 0 0 M END > ZINC04633334 > -27.9201 > 9.37578e-05 > 1 $$$$ ZINC04633659 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 8.6209 13.8346 1.3751 C 0 0 0 0 0 0 7.6980 12.7222 0.9220 C 0 0 0 0 0 0 8.1566 11.7508 0.0100 C 0 0 0 0 0 0 7.2972 10.7191 -0.4150 C 0 0 0 0 0 0 5.9747 10.6407 0.0732 C 0 0 0 0 0 0 5.5136 11.6301 0.9739 C 0 0 0 0 0 0 6.3731 12.6624 1.3985 C 0 0 0 0 0 0 5.0719 9.5391 -0.4004 C 0 0 0 0 0 0 5.1828 9.0650 -1.5321 O 0 0 0 0 0 0 4.2000 9.0812 0.5103 N 0 0 0 0 0 0 3.3095 8.0187 0.3213 C 0 0 0 0 0 0 1.9845 8.2712 0.2002 C 0 0 0 0 0 0 0.8459 7.4205 -0.0138 C 0 0 0 0 0 0 -0.4957 7.6834 -0.0670 C 0 0 0 0 0 0 -1.1435 6.4416 -0.3249 C 0 0 0 0 0 0 -0.1563 5.5003 -0.3995 C 0 0 0 0 0 0 1.0542 6.0911 -0.2199 O 0 0 0 0 0 0 -0.1577 4.0637 -0.6462 C 0 0 0 0 0 0 -1.2149 3.4508 -1.3523 C 0 0 0 0 0 0 -1.1900 2.0679 -1.6127 C 0 0 0 0 0 0 -0.1094 1.2834 -1.1666 C 0 0 0 0 0 0 0.9583 1.8708 -0.4520 C 0 0 0 0 0 0 0.9183 3.2617 -0.1967 C 0 0 0 0 0 0 2.0949 1.0475 0.0136 N 0 3 0 0 0 0 2.0015 -0.1744 -0.0697 O 0 0 0 0 0 0 3.0847 1.6186 0.4635 O 0 5 0 0 0 0 3.8327 6.6563 0.3135 C 0 0 0 0 0 0 3.5634 5.8050 1.1563 O 0 0 0 0 0 0 4.6474 6.4183 -0.7196 N 0 0 0 0 0 0 5.2350 5.1259 -1.0475 C 0 0 0 0 0 0 4.2472 4.2607 -1.8472 C 0 0 0 0 0 0 4.8323 2.8929 -2.2366 C 0 0 0 0 0 0 3.8590 1.9965 -2.8406 N 0 0 0 0 0 0 3.8650 0.6091 -2.7592 C 0 0 0 0 0 0 2.7911 0.1590 -3.4917 C 0 0 0 0 0 0 2.1256 1.2454 -4.0503 N 0 0 0 0 0 0 2.8157 2.2978 -3.6306 C 0 0 0 0 0 0 8.5447 14.6856 0.6979 H 0 0 0 0 0 0 8.3640 14.1705 2.3801 H 0 0 0 0 0 0 9.6581 13.4984 1.3888 H 0 0 0 0 0 0 9.1669 11.7939 -0.3713 H 0 0 0 0 0 0 7.6563 9.9821 -1.1201 H 0 0 0 0 0 0 4.4969 11.6185 1.3381 H 0 0 0 0 0 0 6.0095 13.4129 2.0862 H 0 0 0 0 0 0 4.2294 9.4925 1.4290 H 0 0 0 0 0 0 1.7046 9.3130 0.2523 H 0 0 0 0 0 0 -0.9569 8.6518 0.0588 H 0 0 0 0 0 0 -2.1999 6.2515 -0.4361 H 0 0 0 0 0 0 -2.0465 4.0389 -1.7144 H 0 0 0 0 0 0 -1.9954 1.6064 -2.1657 H 0 0 0 0 0 0 -0.0938 0.2259 -1.3854 H 0 0 0 0 0 0 1.7294 3.7167 0.3570 H 0 0 0 0 0 0 4.8454 7.2081 -1.3289 H 0 0 0 0 0 0 6.1419 5.2974 -1.6279 H 0 0 0 0 0 0 5.5397 4.6107 -0.1339 H 0 0 0 0 0 0 3.3493 4.1061 -1.2505 H 0 0 0 0 0 0 3.9363 4.8006 -2.7419 H 0 0 0 0 0 0 5.6617 3.0168 -2.9334 H 0 0 0 0 0 0 5.2320 2.4022 -1.3479 H 0 0 0 0 0 0 4.6019 0.0631 -2.1883 H 0 0 0 0 0 0 2.4521 -0.8532 -3.6606 H 0 0 0 0 0 0 2.5473 3.3078 -3.9042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 17 1 0 0 0 13 14 2 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 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 23 1 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 37 62 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04633659 > 6.56599 > 6.38001e-05 > 1 $$$$ ZINC04636963 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 0.1365 1.3515 -3.9013 C 0 0 0 0 0 0 1.0853 0.1673 -4.1174 C 0 0 0 0 0 0 1.5025 -0.4146 -2.8546 N 0 0 0 0 0 0 2.6213 -0.0422 -2.1028 C 0 0 0 0 0 0 3.5937 0.9494 -2.3510 C 0 0 0 0 0 0 4.6504 1.1470 -1.4431 C 0 0 0 0 0 0 4.7376 0.3537 -0.2846 C 0 0 0 0 0 0 3.7668 -0.6347 -0.0334 C 0 0 0 0 0 0 2.6955 -0.8492 -0.9309 C 0 0 0 0 0 0 1.5705 -1.7402 -0.9703 C 0 0 0 0 0 0 0.8527 -1.4416 -2.1628 C 0 0 0 0 0 0 -0.3242 -2.1478 -2.4820 C 0 0 0 0 0 0 -0.7965 -3.1589 -1.6266 C 0 0 0 0 0 0 -0.0949 -3.4816 -0.4476 C 0 0 0 0 0 0 1.0794 -2.7611 -0.1247 C 0 0 0 0 0 0 -0.6448 -4.5017 0.3733 N 0 0 0 0 0 0 -0.0544 -5.2547 1.3178 C 0 0 0 0 0 0 1.1302 -5.1650 1.6354 O 0 0 0 0 0 0 -0.9596 -6.2939 2.0144 C 0 0 2 0 0 0 -1.9305 -5.8336 2.2103 H 0 0 0 0 0 0 -0.3908 -6.7593 3.3657 C 0 0 0 0 0 0 -1.1150 -7.4514 1.1905 O 0 0 0 0 0 0 -1.9598 -7.4686 0.1330 C 0 0 0 0 0 0 -2.6671 -6.5003 -0.1656 O 0 0 0 0 0 0 -1.9495 -8.7697 -0.6237 C 0 0 0 0 0 0 -1.0559 -9.7939 -0.2133 C 0 0 0 0 0 0 -0.9955 -11.0271 -0.8864 C 0 0 0 0 0 0 -1.8249 -11.2598 -1.9934 C 0 0 0 0 0 0 -2.7170 -10.2619 -2.4188 C 0 0 0 0 0 0 -2.8034 -9.0222 -1.7439 C 0 0 0 0 0 0 -3.6859 -8.1038 -2.1919 N 0 0 0 0 0 0 -5.2667 -8.3318 -2.8424 S 0 0 0 0 0 0 -5.9383 -7.0380 -2.6573 O 0 0 0 0 0 0 -5.0686 -8.8966 -4.1854 O 0 0 0 0 0 0 -6.0031 -9.5734 -1.7545 C 0 0 0 0 0 0 -6.1736 -10.8740 -2.2751 C 0 0 0 0 0 0 -6.7203 -11.8955 -1.4745 C 0 0 0 0 0 0 -7.0992 -11.6190 -0.1490 C 0 0 0 0 0 0 -6.9329 -10.3236 0.3763 C 0 0 0 0 0 0 -6.3837 -9.2888 -0.4148 C 0 0 0 0 0 0 -6.2280 -7.9072 0.1994 C 0 0 0 0 0 0 -7.6237 -12.5985 0.6224 F 0 0 0 0 0 0 0.6174 2.1364 -3.3168 H 0 0 0 0 0 0 -0.1720 1.7836 -4.8531 H 0 0 0 0 0 0 -0.7618 1.0412 -3.3669 H 0 0 0 0 0 0 1.9700 0.4819 -4.6712 H 0 0 0 0 0 0 0.6046 -0.6033 -4.7203 H 0 0 0 0 0 0 3.5322 1.5625 -3.2373 H 0 0 0 0 0 0 5.3941 1.9065 -1.6357 H 0 0 0 0 0 0 5.5485 0.5023 0.4135 H 0 0 0 0 0 0 3.8374 -1.2408 0.8576 H 0 0 0 0 0 0 -0.8704 -1.9152 -3.3835 H 0 0 0 0 0 0 -1.7007 -3.6881 -1.8911 H 0 0 0 0 0 0 1.6297 -2.9653 0.7808 H 0 0 0 0 0 0 -1.5945 -4.7740 0.1562 H 0 0 0 0 0 0 0.5647 -7.2701 3.2383 H 0 0 0 0 0 0 -0.2256 -5.9137 4.0343 H 0 0 0 0 0 0 -1.0731 -7.4483 3.8627 H 0 0 0 0 0 0 -0.3904 -9.6526 0.6262 H 0 0 0 0 0 0 -0.3040 -11.7906 -0.5584 H 0 0 0 0 0 0 -1.7728 -12.1999 -2.5234 H 0 0 0 0 0 0 -3.3278 -10.4613 -3.2870 H 0 0 0 0 0 0 -3.5867 -7.1843 -1.7826 H 0 0 0 0 0 0 -5.8813 -11.0865 -3.2931 H 0 0 0 0 0 0 -6.8504 -12.8908 -1.8734 H 0 0 0 0 0 0 -7.2341 -10.1344 1.3963 H 0 0 0 0 0 0 -6.9407 -7.2115 -0.2451 H 0 0 0 0 0 0 -6.4098 -7.9259 1.2741 H 0 0 0 0 0 0 -5.2234 -7.5167 0.0451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 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 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 51 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 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 55 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 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 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 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 35 1 0 0 0 35 40 2 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 37 65 1 0 0 0 38 39 2 0 0 0 38 42 1 0 0 0 39 40 1 0 0 0 39 66 1 0 0 0 40 41 1 0 0 0 41 67 1 0 0 0 41 68 1 0 0 0 41 69 1 0 0 0 M END > ZINC04636963 > 19_S_22_17_21_20 > 11.944 > 9.76519e-05 > 1 > 19_S_22_17_21_20 $$$$ ZINC04638704 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 6.3078 -1.9236 -0.7723 C 0 0 0 0 0 0 6.4372 -0.4204 -0.5222 C 0 0 0 0 0 0 7.6848 0.0136 -1.0432 O 0 0 0 0 0 0 8.0264 1.3405 -0.9008 C 0 0 0 0 0 0 9.2878 1.7326 -1.3868 C 0 0 0 0 0 0 9.7198 3.0685 -1.2743 C 0 0 0 0 0 0 8.8986 4.0506 -0.6789 C 0 0 0 0 0 0 7.6306 3.6554 -0.1974 C 0 0 0 0 0 0 7.1979 2.3187 -0.3003 C 0 0 0 0 0 0 9.3486 5.4522 -0.5631 C 0 0 0 0 0 0 8.4770 6.5291 -0.7767 C 0 0 0 0 0 0 8.9452 7.8542 -0.6218 C 0 0 0 0 0 0 10.3077 8.0446 -0.2531 C 0 0 0 0 0 0 10.8864 9.3245 -0.0454 C 0 0 0 0 0 0 12.2390 9.4547 0.3190 C 0 0 0 0 0 0 13.0334 8.3095 0.4857 C 0 0 0 0 0 0 12.4647 7.0391 0.2901 C 0 0 0 0 0 0 11.1131 6.8862 -0.0744 C 0 0 0 0 0 0 10.6358 5.6370 -0.2281 N 0 0 0 0 0 0 7.9813 8.9849 -0.8654 C 0 0 0 0 0 0 8.2990 10.0131 -1.4609 O 0 0 0 0 0 0 6.7564 8.7517 -0.3767 N 0 0 0 0 0 0 5.6876 9.5828 -0.4838 N 0 0 0 0 0 0 4.5042 9.0940 -0.3293 C 0 0 0 0 0 0 3.3283 10.0245 -0.3405 C 0 0 0 0 0 0 4.2517 7.6480 -0.1882 C 0 0 0 0 0 0 4.4158 6.7937 -1.2992 C 0 0 0 0 0 0 4.1891 5.4101 -1.1731 C 0 0 0 0 0 0 3.8025 4.8612 0.0673 C 0 0 0 0 0 0 3.6261 5.7215 1.1781 C 0 0 0 0 0 0 3.8493 7.1065 1.0490 C 0 0 0 0 0 0 3.5655 3.4631 0.1206 N 0 0 0 0 0 0 3.6034 2.6378 1.1781 C 0 0 0 0 0 0 3.9032 2.9751 2.3215 O 0 0 0 0 0 0 3.2959 1.2291 0.8643 C 0 0 0 0 0 0 3.2735 0.1228 1.6686 C 0 0 0 0 0 0 2.9094 -0.9767 0.8418 C 0 0 0 0 0 0 2.7379 -0.4636 -0.4123 C 0 0 0 0 0 0 2.9751 0.8778 -0.4183 O 0 0 0 0 0 0 5.3630 -2.3044 -0.3855 H 0 0 0 0 0 0 6.3503 -2.1466 -1.8384 H 0 0 0 0 0 0 7.1149 -2.4695 -0.2832 H 0 0 0 0 0 0 6.3770 -0.2203 0.5489 H 0 0 0 0 0 0 5.6192 0.1055 -1.0160 H 0 0 0 0 0 0 9.9345 0.9980 -1.8439 H 0 0 0 0 0 0 10.6956 3.3480 -1.6449 H 0 0 0 0 0 0 6.9874 4.3804 0.2792 H 0 0 0 0 0 0 6.2299 2.0662 0.0998 H 0 0 0 0 0 0 7.4640 6.3253 -1.0912 H 0 0 0 0 0 0 10.3138 10.2322 -0.1620 H 0 0 0 0 0 0 12.6661 10.4375 0.4683 H 0 0 0 0 0 0 14.0732 8.4037 0.7649 H 0 0 0 0 0 0 13.0660 6.1533 0.4221 H 0 0 0 0 0 0 6.5860 7.8618 0.0653 H 0 0 0 0 0 0 2.7634 9.9464 0.5882 H 0 0 0 0 0 0 3.6407 11.0636 -0.4541 H 0 0 0 0 0 0 2.6577 9.7861 -1.1659 H 0 0 0 0 0 0 4.7177 7.2033 -2.2535 H 0 0 0 0 0 0 4.3204 4.7756 -2.0383 H 0 0 0 0 0 0 3.3091 5.3397 2.1380 H 0 0 0 0 0 0 3.7143 7.7504 1.9067 H 0 0 0 0 0 0 3.3787 2.9934 -0.7528 H 0 0 0 0 0 0 3.4917 0.1196 2.7274 H 0 0 0 0 0 0 2.7872 -2.0114 1.1294 H 0 0 0 0 0 0 2.4643 -0.8921 -1.3666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 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 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 49 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 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 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 54 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 55 1 0 0 0 25 56 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 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 39 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 38 39 1 0 0 0 38 65 1 0 0 0 M END > ZINC04638704 > -10.0316 > 4.09039e-05 > 1 $$$$